From 7427cc72a220c91606fdc4c84adac58b5bc6b137 Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Thu, 11 Jan 2024 15:51:53 +0100 Subject: [PATCH 01/12] Delete scripts/analyse_system.py --- scripts/analyse_system.py | 47 --------------------------------------- 1 file changed, 47 deletions(-) delete mode 100644 scripts/analyse_system.py diff --git a/scripts/analyse_system.py b/scripts/analyse_system.py deleted file mode 100644 index 23b95f69..00000000 --- a/scripts/analyse_system.py +++ /dev/null @@ -1,47 +0,0 @@ -from transformato import load_config_yaml, FreeEnergyCalculator - - -def postprocessing( - configuration: dict, - name: str = "methane", - engine: str = "openMM", - max_snapshots: int = 300, - show_summary: bool = False, -): - from transformato import FreeEnergyCalculator - - f = FreeEnergyCalculator(configuration, name) - f.load_trajs(nr_of_max_snapshots=max_snapshots) - - f.calculate_dG_to_common_core(engine=engine) - ddG, dddG = f.end_state_free_energy_difference - print("######################################") - print("Free energy to common core in kT") - print("######################################") - print(f"Free energy difference: {ddG} [kT]") - print(f"Uncertanty: {dddG} [kT]") - print("######################################") - print("######################################") - if show_summary: - f.show_summary() - return ddG, dddG, f - - -def calculate_rbfe(): - - system_name = "1oi9" - conf = f"/data/shared/projects/rbfe-tf/config/cdk2/{system_name}.yaml" - configuration = load_config_yaml( - config=conf, - input_dir="../../data/", - output_dir="/data/shared/projects/rbfe-tf/cdk2/run1/", - ) # NOTE: for preprocessing input_dir is the output dir - - # 2OJ9-original to tautomer common core - ddG_openMM, dddG, f_openMM = postprocessing( - configuration, name="1oi9", engine="openMM", max_snapshots=2_000 - ) - - -if __name__ == "__main__": - calculate_rbfe() From 03d1fb0c1a4ee684d9253914e0db6964a1e0b200 Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Thu, 11 Jan 2024 15:52:27 +0100 Subject: [PATCH 02/12] Delete scripts/schrodinger_systems.py --- scripts/schrodinger_systems.py | 45 ---------------------------------- 1 file changed, 45 deletions(-) delete mode 100644 scripts/schrodinger_systems.py diff --git a/scripts/schrodinger_systems.py b/scripts/schrodinger_systems.py deleted file mode 100644 index 48324666..00000000 --- a/scripts/schrodinger_systems.py +++ /dev/null @@ -1,45 +0,0 @@ -import numpy as np -import logging -import transformato - -logger = logging.getLogger(__name__) -from transformato.mutate import ProposeMutationRoute, perform_mutations -from transformato.state import IntermediateStateFactory -from transformato.system import SystemStructure -from transformato.utils import load_config_yaml - - -def cdk2_single_structure(conf_path: str, input_dir: str, output_dir: str): - configuration = load_config_yaml( - config=conf_path, input_dir=input_dir, output_dir=output_dir - ) - s1 = SystemStructure(configuration, "structure1") - s2 = SystemStructure(configuration, "structure2") - s1_to_s2 = ProposeMutationRoute(s1, s2) - # s1_to_s2.calculate_common_core() - s1_to_s2.propose_common_core() - connected_dummy_regions_cc1 = [set(s1_to_s2.get_idx_not_in_common_core_for_mol1())] - connected_dummy_regions_cc2 = [set(s1_to_s2.get_idx_not_in_common_core_for_mol2())] - s1_to_s2.finish_common_core( - connected_dummy_regions_cc1=connected_dummy_regions_cc1, - connected_dummy_regions_cc2=connected_dummy_regions_cc2, - ) - ############################### - ####### Structure 1 ######## - ############################### - # generate the mutation list for structure 1 - mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol1() - print(mutation_list.keys()) - - i = IntermediateStateFactory( - system=s1, - configuration=configuration, - ) - - output_files = perform_mutations( - configuration=configuration, - i=i, - mutation_list=mutation_list, - ) - - return output_files, configuration From d4aaafee37a5158fa66f351327a5bab137127369 Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Thu, 11 Jan 2024 15:52:39 +0100 Subject: [PATCH 03/12] Delete scripts/submit.sh --- scripts/submit.sh | 27 --------------------------- 1 file changed, 27 deletions(-) delete mode 100644 scripts/submit.sh diff --git a/scripts/submit.sh b/scripts/submit.sh deleted file mode 100644 index f70faf66..00000000 --- a/scripts/submit.sh +++ /dev/null @@ -1,27 +0,0 @@ -#! /bin/bash -# beware: this script is written to be used with the sge gird engine -# if you are running this on your local computer or on a different -# grid engine the call on line 25 should be changed to `bash` -# or something else - -config_file=$1 # path to the yaml file -output_dir=$2 # where to write the output json files -structure=$3 # the name of the system as provided in the yaml flie - -hostname -echo ${config_file} -echo ${output_dir} -echo ${structure} - - -nr_of_states=$(find ${output_dir}/${structure} -mindepth 1 -maxdepth 1 -type d | wc -l) - -for i in $(seq 1 1 ${nr_of_states}) - do - for j in $(seq 1 1 ${nr_of_states}) - do - echo $i - echo $j - qsub calculate_energies.sh ${config_file} ${output_dir} ${structure} ${i} ${j} - done -done \ No newline at end of file From b9cb40341e0233e8e3847cc9a794b47b598b07a6 Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Thu, 11 Jan 2024 15:53:28 +0100 Subject: [PATCH 04/12] Delete scripts directory --- scripts/calculate_energies.sh | 58 ----------- scripts/reorder_atoms_for_domdec.py | 153 ---------------------------- 2 files changed, 211 deletions(-) delete mode 100644 scripts/calculate_energies.sh delete mode 100644 scripts/reorder_atoms_for_domdec.py diff --git a/scripts/calculate_energies.sh b/scripts/calculate_energies.sh deleted file mode 100644 index e8cb869e..00000000 --- a/scripts/calculate_energies.sh +++ /dev/null @@ -1,58 +0,0 @@ -#$ -S /bin/bash -#$ -M marcus.wieder@univie.ac.at -#$ -m e -#$ -j y -#$ -p -500 -#$ -o /data/shared/projects/SGE_LOG/ -#$ -pe smp 3 - -. /data/shared/software/python_env/anaconda3/etc/profile.d/conda.sh -conda activate transformato - -config_file=$1 -output_dir=$2 -structure=$3 -conformations=$4 -current_state=$5 - -hostname -echo ${config_file} -echo ${output_dir} -echo ${structure} -echo ${conformations} -echo ${current_state} - -python - ${config_file} ${output_dir} ${structure} ${conformations} ${current_state} < None: - self.atom_str = atom_str - self.old_idx = idx - self.new_idx = -1 - self.atom_name = atom_name - self.resname = resname - self.segname = segname - self.resid = 1 - self.x = x - self.y = y - self.z = z - self.element = element - self.bonded_to = set() - self.double_bonds = set() - - def set_bond_partners(self, bonded_to: set): - if not self.bonded_to: - self.bonded_to = bonded_to - else: - self.double_bonds = bonded_to - - -def read_pdb(file_path): - """ - Read in pdb file, generate atom objects and save bonds - """ - atoms = {} - bonds = [] - - tail = [] - head = [] - print("Reading in pdb ...") - with open(file_path, "r") as f: - stop = False - for line in f.readlines(): - # read in atom records - if line.startswith("HETATM"): - # HETATM 1 C1 UNK A 900 3.707 -4.447 18.470 1.00 0.00 C - stop = True - ( - _, - idx, - atom_name, - resname, - segname, - resid, - x, - y, - z, - _, - _, - element, - ) = line.split() - atoms[int(idx)] = Atom( - line, idx, atom_name, resname, segname, resid, x, y, z, element - ) - - # read in bonds - elif line.startswith("CONECT") and int(line.split()[1:][0]) in atoms: - s = line.split()[1:] - idx = int(s[0]) - neighbors = [int(idx) for idx in s[1:]] - atoms[idx].set_bond_partners(neighbors) - bonds.append([int(idx) for idx in s]) - # save header - elif stop == False: - head.append(line) - else: - tail.append(line) - - return atoms, bonds, head, tail - - -def write_pdb_file(atoms, bonds, head, tail): - """write out pdb file""" - new_atom_idx = 0 - print("Reordering indices and writing out ...") - - with open("new.pdb", "w+") as f: - for l in head: - f.write(l) - - for atom_idx in sorted(atoms): - heavy_atom = atoms[atom_idx] - if heavy_atom.element != "H": - new_atom_idx += 1 - heavy_atom.new_idx = new_atom_idx - f.write( - f"HETATM {new_atom_idx:4d} {heavy_atom.atom_name:3} {heavy_atom.resname:>3} {heavy_atom.segname} {heavy_atom.resid:>3} {float(heavy_atom.x):6.3f} {float(heavy_atom.y):7.3f} {float(heavy_atom.z):7.3f} 1.00 0.00 {heavy_atom.element}\n" - ) - # print(heavy_atom.atom_str) - atom_idx += 1 - for idx in heavy_atom.bonded_to: - neighbor = atoms[idx] - if neighbor.element == "H": - new_atom_idx += 1 - neighbor.new_idx = new_atom_idx - f.write( - f"HETATM {new_atom_idx:4d} {neighbor.atom_name:3} {neighbor.resname:>3} {neighbor.segname} {neighbor.resid:>3} {float(neighbor.x):6.3f} {float(neighbor.y):7.3f} {float(neighbor.z):7.3f} 1.00 0.00 {neighbor.element}\n" - ) - - # print(neighbor.atom_str) - - for b in bonds: - # CONECT 1 2 4 15 - if len(b) == 2: - b1, b2 = b - b1 = atoms[b1].new_idx - b2 = atoms[b2].new_idx - f.write(f"CONECT {b1:4d} {b2:4d}\n") - elif len(b) == 3: - b1, b2, b3 = b - b1 = atoms[b1].new_idx - b2 = atoms[b2].new_idx - b3 = atoms[b3].new_idx - - f.write(f"CONECT {b1:4d} {b2:4d} {b3:4d}\n") - elif len(b) == 4: - b1, b2, b3, b4 = b - b1 = atoms[b1].new_idx - b2 = atoms[b2].new_idx - b3 = atoms[b3].new_idx - b4 = atoms[b4].new_idx - - f.write(f"CONECT {b1:4d} {b2:4d} {b3:4d} {b4:4d}\n") - elif len(b) == 5: - b1, b2, b3, b4, b5 = b - b1 = atoms[b1].new_idx - b2 = atoms[b2].new_idx - b3 = atoms[b3].new_idx - b4 = atoms[b4].new_idx - b5 = atoms[b5].new_idx - - f.write(f"CONECT {b1:4d} {b2:4d} {b3:4d} {b4:4d} {b5:4d}\n") - for l in tail: - f.write(l) - - -if __name__ == "__main__": - - if len(sys.argv) < 2: - raise RuntimeError("pdb file needs to be specified") - # file_path = "BMI_original.pdb" - file_path = sys.argv[1] - print(file_path) - atoms, bonds, head, tail = read_pdb(file_path) - write_pdb_file(atoms, bonds, head, tail) From b6d39bcc526a2fbcbf002dea6b21d4c47cc8b19f Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Thu, 11 Jan 2024 15:54:45 +0100 Subject: [PATCH 05/12] Delete figures directory --- figures/bitmap.png | Bin 129530 -> 0 bytes figures/drawing-1.png | Bin 130003 -> 0 bytes figures/drawing-1.svg | 419 -------------------------- figures/drawing.png | Bin 52086 -> 0 bytes figures/drawing.svg | 671 ------------------------------------------ 5 files changed, 1090 deletions(-) delete mode 100644 figures/bitmap.png delete mode 100644 figures/drawing-1.png delete mode 100644 figures/drawing-1.svg delete mode 100644 figures/drawing.png delete mode 100644 figures/drawing.svg diff --git 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Delete devtools/scripts directory --- devtools/scripts/create_conda_env.py | 95 ---------------------------- 1 file changed, 95 deletions(-) delete mode 100644 devtools/scripts/create_conda_env.py diff --git a/devtools/scripts/create_conda_env.py b/devtools/scripts/create_conda_env.py deleted file mode 100644 index b51adc86..00000000 --- a/devtools/scripts/create_conda_env.py +++ /dev/null @@ -1,95 +0,0 @@ -import argparse -import os -import re -import glob -import shutil -import subprocess as sp -from tempfile import TemporaryDirectory -from contextlib import contextmanager -# YAML imports -try: - import yaml # PyYAML - loader = yaml.load -except ImportError: - try: - import ruamel_yaml as yaml # Ruamel YAML - except ImportError: - try: - # Load Ruamel YAML from the base conda environment - from importlib import util as import_util - CONDA_BIN = os.path.dirname(os.environ['CONDA_EXE']) - ruamel_yaml_path = glob.glob(os.path.join(CONDA_BIN, '..', - 'lib', 'python*.*', 'site-packages', - 'ruamel_yaml', '__init__.py'))[0] - # Based on importlib example, but only needs to load_module since its the whole package, not just - # a module - spec = import_util.spec_from_file_location('ruamel_yaml', ruamel_yaml_path) - yaml = spec.loader.load_module() - except (KeyError, ImportError, IndexError): - raise ImportError("No YAML parser could be found in this or the conda environment. " - "Could not find PyYAML or Ruamel YAML in the current environment, " - "AND could not find Ruamel YAML in the base conda environment through CONDA_EXE path. " - "Environment not created!") - loader = yaml.YAML(typ="safe").load # typ="safe" avoids odd typing on output - - -@contextmanager -def temp_cd(): - """Temporary CD Helper""" - cwd = os.getcwd() - with TemporaryDirectory() as td: - try: - os.chdir(td) - yield - finally: - os.chdir(cwd) - - -# Args -parser = argparse.ArgumentParser(description='Creates a conda environment from file for a given Python version.') -parser.add_argument('-n', '--name', type=str, - help='The name of the created Python environment') -parser.add_argument('-p', '--python', type=str, - help='The version of the created Python environment') -parser.add_argument('conda_file', - help='The file for the created Python environment') - -args = parser.parse_args() - -# Open the base file -with open(args.conda_file, "r") as handle: - yaml_script = loader(handle.read()) - -python_replacement_string = "python {}*".format(args.python) - -try: - for dep_index, dep_value in enumerate(yaml_script['dependencies']): - if re.match('python([ ><=*]+[0-9.*]*)?$', dep_value): # Match explicitly 'python' and its formats - yaml_script['dependencies'].pop(dep_index) - break # Making the assumption there is only one Python entry, also avoids need to enumerate in reverse -except (KeyError, TypeError): - # Case of no dependencies key, or dependencies: None - yaml_script['dependencies'] = [] -finally: - # Ensure the python version is added in. Even if the code does not need it, we assume the env does - yaml_script['dependencies'].insert(0, python_replacement_string) - -# Figure out conda path -if "CONDA_EXE" in os.environ: - conda_path = os.environ["CONDA_EXE"] -else: - conda_path = shutil.which("conda") -if conda_path is None: - raise RuntimeError("Could not find a conda binary in CONDA_EXE variable or in executable search path") - -print("CONDA ENV NAME {}".format(args.name)) -print("PYTHON VERSION {}".format(args.python)) -print("CONDA FILE NAME {}".format(args.conda_file)) -print("CONDA PATH {}".format(conda_path)) - -# Write to a temp directory which will always be cleaned up -with temp_cd(): - temp_file_name = "temp_script.yaml" - with open(temp_file_name, 'w') as f: - f.write(yaml.dump(yaml_script)) - sp.call("{} env create -n {} -f {}".format(conda_path, args.name, temp_file_name), shell=True) From 5a0f67413ccaeefe74a3cce61b5a80e6b1bca321 Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Thu, 11 Jan 2024 15:55:41 +0100 Subject: [PATCH 07/12] Delete devtools/README.md --- devtools/README.md | 60 ---------------------------------------------- 1 file changed, 60 deletions(-) delete mode 100644 devtools/README.md diff --git a/devtools/README.md b/devtools/README.md deleted file mode 100644 index 469a0f83..00000000 --- a/devtools/README.md +++ /dev/null @@ -1,60 +0,0 @@ -# Development, testing, and deployment tools - -This directory contains a collection of tools for running Continuous Integration (CI) tests, -conda installation, and other development tools not directly related to the coding process. - - -## Manifest - -### Continuous Integration - -You should test your code, but do not feel compelled to use these specific programs. You also may not need Unix and -Windows testing if you only plan to deploy on specific platforms. These are just to help you get started - -* `travis-ci`: Linux and OSX based testing through [Travis-CI](https://about.travis-ci.com/) - * `before_install.sh`: Pip/Miniconda pre-package installation script for Travis -* `appveyor`: Windows based testing through [AppVeyor](https://www.appveyor.com/) (there are no files directly related to this) - -### Conda Environment: - -This directory contains the files to setup the Conda environment for testing purposes - -* `conda-envs`: directory containing the YAML file(s) which fully describe Conda Environments, their dependencies, and those dependency provenance's - * `test_env.yaml`: Simple test environment file with base dependencies. Channels are not specified here and therefore respect global Conda configuration - -### Additional Scripts: - -This directory contains OS agnostic helper scripts which don't fall in any of the previous categories -* `scripts` - * `create_conda_env.py`: Helper program for spinning up new conda environments based on a starter file with Python Version and Env. Name command-line options - - -## How to contribute changes -- Clone the repository if you have write access to the main repo, fork the repository if you are a collaborator. -- Make a new branch with `git checkout -b {your branch name}` -- Make changes and test your code -- Ensure that the test environment dependencies (`conda-envs`) line up with the build and deploy dependencies (`conda-recipe/meta.yaml`) -- Push the branch to the repo (either the main or your fork) with `git push -u origin {your branch name}` - * Note that `origin` is the default name assigned to the remote, yours may be different -- Make a PR on GitHub with your changes -- We'll review the changes and get your code into the repo after lively discussion! - - -## Checklist for updates -- [ ] Make sure there is an/are issue(s) opened for your specific update -- [ ] Create the PR, referencing the issue -- [ ] Debug the PR as needed until tests pass -- [ ] Tag the final, debugged version - * `git tag -a X.Y.Z [latest pushed commit] && git push --follow-tags` -- [ ] Get the PR merged in - -## Versioneer Auto-version -[Versioneer](https://github.com/warner/python-versioneer) will automatically infer what version -is installed by looking at the `git` tags and how many commits ahead this version is. The format follows -[PEP 440](https://www.python.org/dev/peps/pep-0440/) and has the regular expression of: -```regexp -\d+.\d+.\d+(?\+\d+-[a-z0-9]+) -``` -If the version of this commit is the same as a `git` tag, the installed version is the same as the tag, -e.g. `transformato-0.1.2`, otherwise it will be appended with `+X` where `X` is the number of commits -ahead from the last tag, and then `-YYYYYY` where the `Y`'s are replaced with the `git` commit hash. From ed45e0e6f9238c6324828fa6e221f0b4d1bbfea9 Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Thu, 11 Jan 2024 15:56:27 +0100 Subject: [PATCH 08/12] Delete transformato/tests/generate_test_data.py --- transformato/tests/generate_test_data.py | 54 ------------------------ 1 file changed, 54 deletions(-) delete mode 100644 transformato/tests/generate_test_data.py diff --git a/transformato/tests/generate_test_data.py b/transformato/tests/generate_test_data.py deleted file mode 100644 index 47c2c0ab..00000000 --- a/transformato/tests/generate_test_data.py +++ /dev/null @@ -1,54 +0,0 @@ -# for two test systes dcd files are deposited --- this skript -# regenerates the test data needed -from transformato.tests.test_mutation import ( - setup_acetylacetone_tautomer_pair, - setup_2OJ9_tautomer_pair_rsfe, - setup_2OJ9_tautomer_pair_rbfe, -) -from transformato.tests.test_run_production import run_simulation -from transformato import load_config_yaml - - -def run_2OJ9_tautomer_pair_rsfe(): - conf_path = "config/test-2oj9-tautomer-pair-rsfe.yaml" - configuration = load_config_yaml( - config=conf_path, input_dir="../../data/", output_dir=get_test_output_dir() - ) - - (output_files_t1, output_files_t2), _, _ = setup_2OJ9_tautomer_pair_rsfe( - configuration=configuration - ) - run_simulation(output_files_t1) - run_simulation(output_files_t2) - - -def run_acetylacetone_tautomer_pair_rsfe(): - conf_path = "config/test-acetylacetone-tautomer-rsfe.yaml" - configuration = load_config_yaml( - config=conf_path, input_dir="../../data/", output_dir=get_test_output_dir() - ) - - (output_files_t1, output_files_t2), _, _ = setup_acetylacetone_tautomer_pair( - configuration=configuration - ) - run_simulation(output_files_t1) - run_simulation(output_files_t2) - - -def run_2OJ9_tautomer_pair_rbfe(): - conf_path = "config/test-2oj9-tautomer-pair-rbfe.yaml" - configuration = load_config_yaml( - config=conf_path, input_dir="../../data/", output_dir=get_test_output_dir() - ) - - (output_files_t1, output_files_t2), _, _ = setup_2OJ9_tautomer_pair_rbfe( - configuration=configuration - ) - run_simulation(output_files_t1) - run_simulation(output_files_t2) - - -if __name__ == "__main__": - # 2OJ9_tautomer_pair_rsfe() - # test_run_acetylacetone_tautomer_pair_rsfe() - run_2OJ9_tautomer_pair_rbfe() From 76d40a6b274e640ea0422b3a19dfa13a1d27bda7 Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Thu, 11 Jan 2024 15:57:00 +0100 Subject: [PATCH 09/12] Delete transformato/tests/mp_dev.py --- transformato/tests/mp_dev.py | 142 ----------------------------------- 1 file changed, 142 deletions(-) delete mode 100644 transformato/tests/mp_dev.py diff --git a/transformato/tests/mp_dev.py b/transformato/tests/mp_dev.py deleted file mode 100644 index ea24621a..00000000 --- a/transformato/tests/mp_dev.py +++ /dev/null @@ -1,142 +0,0 @@ -import numpy as np -from transformato.constants import initialize_NUM_PROC - -# read in specific topology with parameters -from transformato import load_config_yaml, FreeEnergyCalculator -from time import sleep -import multiprocessing as mp -import numpy as np -from itertools import repeat -from multiprocessing import shared_memory - - -def postprocessing( - configuration: dict, - name: str, - engine: str = "openMM", - max_snapshots: int = 300, - show_summary: bool = False, - different_path_for_dcd: str = "", - only_vacuum: bool = False, -): - f = FreeEnergyCalculator(configuration, name) - if only_vacuum: - f.envs = ["vacuum"] - - if different_path_for_dcd: - # this is needed if the trajectories are stored at a different location than the - # potential definitions - path = f.base_path - f.base_path = different_path_for_dcd - f.load_trajs(nr_of_max_snapshots=max_snapshots) - f.base_path = path - else: - f.load_trajs(nr_of_max_snapshots=max_snapshots) - - f.calculate_dG_to_common_core(engine=engine) - if only_vacuum: - return -1, -1, f - else: - ddG, dddG = f.end_state_free_energy_difference - print(f"Free energy difference: {ddG}") - print(f"Uncertanty: {dddG}") - if show_summary: - f.show_summary() - return ddG, dddG, f - - -def calculate_rsfe_mp(): - conf = "config/test-2oj9-tautomer-pair-rsfe.yaml" - configuration = load_config_yaml( - config=conf, input_dir="../../data/", output_dir="../../data" - ) # NOTE: for preprocessing input_dir is the output dir - - # 2OJ9-original to tautomer common core - ddG_openMM, dddG, f_openMM = postprocessing( - configuration, name="2OJ9-original", engine="openMM", max_snapshots=800 - ) - - -def calculate_rbfe_mp(): - conf = "config/test-2oj9-tautomer-pair-rbfe.yaml" - configuration = load_config_yaml( - config=conf, input_dir="../../data/", output_dir="../../data" - ) # NOTE: for preprocessing input_dir is the output dir - - # 2OJ9-original to tautomer common core - ddG_openMM, dddG, f_openMM = postprocessing( - configuration, name="2OJ9-original", engine="openMM", max_snapshots=1000 - ) - - -def procft(snapshots): - print(snapshots.n_frames) - for i in range(snapshots.n_frames): - j = i * i - print( - j, - ) - sleep(1) - return j - - -def procsh(shr_name, dims, i): - print(shr_name) - print(i) - print(dims) - existing_shm = shared_memory.SharedMemory(name=shr_name) - np_array = np.ndarray(dims, dtype=np.float32, buffer=existing_shm.buf) - - for i in range(len(np_array))[:50]: - j = i * i - print( - j, - ) - sleep(1) - existing_shm.close() - - -def create_data(): - name = "2OJ9-original" - conf = "config/test-2oj9-tautomer-pair-rbfe.yaml" - configuration = load_config_yaml( - config=conf, input_dir="../../data/", output_dir="../../data" - ) # NOTE: for preprocessing input_dir is the output dir - - f = FreeEnergyCalculator(configuration, name) - f.load_trajs(nr_of_max_snapshots=1_000) - snapshots = f.snapshots["complex"] - print(snapshots.n_frames) - xyz = np.asarray(snapshots.xyz) - dims = xyz.shape - print(dims) - print(xyz.dtype) - shm = shared_memory.SharedMemory(create=True, size=xyz.nbytes) - shm_xyz = np.ndarray(xyz.shape, dtype=xyz.dtype, buffer=shm.buf) - shm_xyz[:] = xyz[:] - return shm, shm_xyz, dims - - -def load_traj_span_mp(shm, shm_xyz, dims): - ctx = mp.get_context("spawn") - pool = ctx.Pool(processes=4) - # pool.map(proct, [i for i in range(snapshots.n_frames)]) - - # pool.map(procf, repeat(snapshots)) - # map(procf, zip(repeat(snapshots), [i for i in range(7)])) - # r = map(procf, (snapshots, 1)) - # print(list(r)) - # r = map(procft, [snapshots]) - # print(list(r)) - # pool.map(procft, [snapshots,snapshots,snapshots,snapshots]) - pool.starmap(procsh, zip(repeat(shm.name), repeat(dims), [i for i in range(4)])) - - -if __name__ == "__main__": - initialize_NUM_PROC(1) - # calculate_rsfe_mp() - calculate_rbfe_mp() - # shm, shm_xyz, dims = create_data() - # load_traj_span_mp(shm, shm_xyz, dims) - # shm.close() - # shm.unlink() From 5087b33c382be4a91fad1e246df7410dc2489e6f Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Fri, 12 Jan 2024 09:37:33 +0100 Subject: [PATCH 10/12] Delete transformato/tests/config directory --- .../tests/config/ethane-methanol-rsfe.yaml | 58 - .../tests/config/jnk1-17124-18631.yaml | 60 - .../tests/config/test-1a0q-1a07-rsfe.yaml | 54 - .../tests/config/test-28_1h1q_rbfe.yaml | 58 - .../tests/config/test-2MFN-methane-rsfe.yaml | 53 - .../tests/config/test-2MIN-methane-rsfe.yaml | 53 - .../config/test-2oj9-rsfe-restraints.yaml | 67 - transformato/tests/config/test-2oj9-rsfe.yaml | 57 - .../config/test-2oj9-tautomer-pair-rbfe.yaml | 57 - .../config/test-2oj9-tautomer-pair-rsfe.yaml | 57 - ...est-2oj9-tautomer-pair-rsfe_no-switch.yaml | 58 - ...test-2oj9-tautomer-pair-rsfe_vfswitch.yaml | 58 - .../test-2oj9-tautomer-pair-rsfe_vswitch.yaml | 58 - .../tests/config/test-7-CPI-2-CPI-rsfe.yaml | 58 - .../test-acetylacetone-tautomer-rsfe.yaml | 57 - .../config/test-ethane-methanol-rsfe.yaml | 59 - .../config/test-methanol-methane-rsfe.yaml | 55 - .../config/test-neopentane-methane-rsfe.yaml | 60 - .../test-tautomer-min-example-rsfe.yaml | 57 - .../test-toluene-methane-rsfe-CUDA.yaml | 56 - .../config/test-toluene-methane-rsfe-HMR.yaml | 57 - .../config/test-toluene-methane-rsfe.yaml | 56 - transformato/tests/config/test_input.psf | 5085 ----------------- .../tests/config/toluene-methane-rsfe.yaml | 57 - .../tests/config/tyk2-ejm_45_ejm_42.yaml | 58 - 25 files changed, 6463 deletions(-) delete mode 100644 transformato/tests/config/ethane-methanol-rsfe.yaml delete mode 100644 transformato/tests/config/jnk1-17124-18631.yaml delete mode 100644 transformato/tests/config/test-1a0q-1a07-rsfe.yaml delete mode 100644 transformato/tests/config/test-28_1h1q_rbfe.yaml delete mode 100644 transformato/tests/config/test-2MFN-methane-rsfe.yaml delete mode 100644 transformato/tests/config/test-2MIN-methane-rsfe.yaml delete mode 100644 transformato/tests/config/test-2oj9-rsfe-restraints.yaml delete mode 100644 transformato/tests/config/test-2oj9-rsfe.yaml delete mode 100644 transformato/tests/config/test-2oj9-tautomer-pair-rbfe.yaml delete mode 100644 transformato/tests/config/test-2oj9-tautomer-pair-rsfe.yaml delete mode 100644 transformato/tests/config/test-2oj9-tautomer-pair-rsfe_no-switch.yaml delete mode 100644 transformato/tests/config/test-2oj9-tautomer-pair-rsfe_vfswitch.yaml delete mode 100644 transformato/tests/config/test-2oj9-tautomer-pair-rsfe_vswitch.yaml delete mode 100644 transformato/tests/config/test-7-CPI-2-CPI-rsfe.yaml delete mode 100644 transformato/tests/config/test-acetylacetone-tautomer-rsfe.yaml delete mode 100644 transformato/tests/config/test-ethane-methanol-rsfe.yaml delete mode 100644 transformato/tests/config/test-methanol-methane-rsfe.yaml delete mode 100644 transformato/tests/config/test-neopentane-methane-rsfe.yaml delete mode 100644 transformato/tests/config/test-tautomer-min-example-rsfe.yaml delete mode 100644 transformato/tests/config/test-toluene-methane-rsfe-CUDA.yaml delete mode 100644 transformato/tests/config/test-toluene-methane-rsfe-HMR.yaml delete mode 100644 transformato/tests/config/test-toluene-methane-rsfe.yaml delete mode 100644 transformato/tests/config/test_input.psf delete mode 100644 transformato/tests/config/toluene-methane-rsfe.yaml delete mode 100644 transformato/tests/config/tyk2-ejm_45_ejm_42.yaml diff --git a/transformato/tests/config/ethane-methanol-rsfe.yaml b/transformato/tests/config/ethane-methanol-rsfe.yaml deleted file mode 100644 index 89116eff..00000000 --- a/transformato/tests/config/ethane-methanol-rsfe.yaml +++ /dev/null @@ -1,58 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "ethane" - tlc: "UNL" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "methanol" - tlc: "UNK" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 100_000 - nstdcd: 250 - nstout: 1_000 - cons: None - dt: 0.001 - switch: "vfswitch" - mini_nstep: 1000 - GPU: True - - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/jnk1-17124-18631.yaml b/transformato/tests/config/jnk1-17124-18631.yaml deleted file mode 100644 index c1beab7c..00000000 --- a/transformato/tests/config/jnk1-17124-18631.yaml +++ /dev/null @@ -1,60 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "jnk1-17124" - tlc: "UNK" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - complex: - dirname: "complex" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_complex" - - - structure2: - name: "jnk1-18631" - tlc: "UNK" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - complex: - dirname: "complex" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_complex" - - -################ -simulation: - ################ - parameters: - nstep: 1250000 - nstdcd: 500 - nstout: 2000 - cons: HBonds - dt: 0.004 - mini_nstep: 5000 - - GPU: True - - free-energy-type: "rbfe" -################ -solvation: - ################ - steps_for_equilibration: 100000 diff --git a/transformato/tests/config/test-1a0q-1a07-rsfe.yaml b/transformato/tests/config/test-1a0q-1a07-rsfe.yaml deleted file mode 100644 index 2cb7bdf6..00000000 --- a/transformato/tests/config/test-1a0q-1a07-rsfe.yaml +++ /dev/null @@ -1,54 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "1a0q" - tlc: "LIG" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "1a07" - tlc: "LIG" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 1000 - nstdcd: 10 - nstout: 500 - dt: 0.001 - mini_nstep: 200 - switch: "vfswitch" - cons: None - GPU: True - free-energy-type: "rsfe" -################ diff --git a/transformato/tests/config/test-28_1h1q_rbfe.yaml b/transformato/tests/config/test-28_1h1q_rbfe.yaml deleted file mode 100644 index 997b53cd..00000000 --- a/transformato/tests/config/test-28_1h1q_rbfe.yaml +++ /dev/null @@ -1,58 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "cdk2-28" - tlc: "UNK" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - complex: - dirname: "complex" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_complex" - - structure2: - name: "cdk2-1h1q" - tlc: "UNK" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - complex: - dirname: "complex" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_complex" - -################ -simulation: - ################ - parameters: - nstep: 1000 - nstdcd: 10 - nstout: 1_000 - cons: None - dt: 0.001 - switch: "vfswitch" - mini_nstep: 1000 - GPU: True - - free-energy-type: "rbfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test-2MFN-methane-rsfe.yaml b/transformato/tests/config/test-2MFN-methane-rsfe.yaml deleted file mode 100644 index ee068c00..00000000 --- a/transformato/tests/config/test-2MFN-methane-rsfe.yaml +++ /dev/null @@ -1,53 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "2-methylfuran" - tlc: "UNL" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "methane" - tlc: "LIG" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 2_000 - nstdcd: 100 - nstout: 50 - dt: 0.001 - switch: "vfswitch" - cons: None - GPU: True - free-energy-type: "rsfe" -################ \ No newline at end of file diff --git a/transformato/tests/config/test-2MIN-methane-rsfe.yaml b/transformato/tests/config/test-2MIN-methane-rsfe.yaml deleted file mode 100644 index 76c5a99b..00000000 --- a/transformato/tests/config/test-2MIN-methane-rsfe.yaml +++ /dev/null @@ -1,53 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "2-methylindole" - tlc: "UNL" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "methane" - tlc: "LIG" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 2_000 - nstdcd: 100 - nstout: 50 - dt: 0.001 - switch: "vfswitch" - cons: None - GPU: True - free-energy-type: "rsfe" -################ \ No newline at end of file diff --git a/transformato/tests/config/test-2oj9-rsfe-restraints.yaml b/transformato/tests/config/test-2oj9-rsfe-restraints.yaml deleted file mode 100644 index f480fe68..00000000 --- a/transformato/tests/config/test-2oj9-rsfe-restraints.yaml +++ /dev/null @@ -1,67 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "2OJ9-original" - tlc: "BMI" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "2OJ9-test2" - tlc: "UNK" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 5000 - nstdcd: 50 - nstout: 1000 - cons: None - dt: 0.001 - switch: "vswitch" - GPU: True - restraints: auto manual extremities=3 scaling shape=flatbottom wellsize=1.2 - manualrestraints: - res1: - group1: type C and resname UNK - group2: type CA and protein - shape: flatbottom - - res2: - group1: type C and resname UNK - group2: type CA and protein - shape: harmonic - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test-2oj9-rsfe.yaml b/transformato/tests/config/test-2oj9-rsfe.yaml deleted file mode 100644 index a9fea86e..00000000 --- a/transformato/tests/config/test-2oj9-rsfe.yaml +++ /dev/null @@ -1,57 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "2OJ9-original" - tlc: "BMI" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "2OJ9-test2" - tlc: "UNK" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 5000 - nstdcd: 50 - nstout: 1000 - cons: None - dt: 0.001 - switch: "vswitch" - GPU: True - - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test-2oj9-tautomer-pair-rbfe.yaml b/transformato/tests/config/test-2oj9-tautomer-pair-rbfe.yaml deleted file mode 100644 index 22ba8c96..00000000 --- a/transformato/tests/config/test-2oj9-tautomer-pair-rbfe.yaml +++ /dev/null @@ -1,57 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "2OJ9-original" - tlc: "BMI" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - complex: - dirname: "complex" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_complex" - - structure2: - name: "2OJ9-tautomer" - tlc: "BMI" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - complex: - dirname: "complex" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_complex" - -################ -simulation: - ################ - parameters: - nstep: 20000 - nstdcd: 10 - nstout: 500 - cons: None - dt: 0.001 - mini_nstep: 1000 - GPU: True - - free-energy-type: "rbfe" -################ -solvation: - ################ - steps_for_equilibration: 5000 diff --git a/transformato/tests/config/test-2oj9-tautomer-pair-rsfe.yaml b/transformato/tests/config/test-2oj9-tautomer-pair-rsfe.yaml deleted file mode 100644 index ce7c0562..00000000 --- a/transformato/tests/config/test-2oj9-tautomer-pair-rsfe.yaml +++ /dev/null @@ -1,57 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "2OJ9-original" - tlc: "BMI" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "2OJ9-tautomer" - tlc: "BMI" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 5000 - nstdcd: 25 - nstout: 25 - cons: None - dt: 0.001 - mini_nstep: 1000 - GPU: True - - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test-2oj9-tautomer-pair-rsfe_no-switch.yaml b/transformato/tests/config/test-2oj9-tautomer-pair-rsfe_no-switch.yaml deleted file mode 100644 index c18307b4..00000000 --- a/transformato/tests/config/test-2oj9-tautomer-pair-rsfe_no-switch.yaml +++ /dev/null @@ -1,58 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "2OJ9-original" - tlc: "BMI" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "2OJ9-tautomer" - tlc: "BMI" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 50 - nstdcd: 2 - nstout: 10 - cons: None - dt: 0.001 - mini_nstep: 100 - vdw: "no-switch" - GPU: False - - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test-2oj9-tautomer-pair-rsfe_vfswitch.yaml b/transformato/tests/config/test-2oj9-tautomer-pair-rsfe_vfswitch.yaml deleted file mode 100644 index 16fddece..00000000 --- a/transformato/tests/config/test-2oj9-tautomer-pair-rsfe_vfswitch.yaml +++ /dev/null @@ -1,58 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "2OJ9-original" - tlc: "BMI" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "2OJ9-tautomer" - tlc: "BMI" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 50 - nstdcd: 2 - nstout: 10 - cons: None - dt: 0.001 - mini_nstep: 100 - vdw: "force-switch" - GPU: False - - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test-2oj9-tautomer-pair-rsfe_vswitch.yaml b/transformato/tests/config/test-2oj9-tautomer-pair-rsfe_vswitch.yaml deleted file mode 100644 index 64c7cd42..00000000 --- a/transformato/tests/config/test-2oj9-tautomer-pair-rsfe_vswitch.yaml +++ /dev/null @@ -1,58 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "2OJ9-original" - tlc: "BMI" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "2OJ9-tautomer" - tlc: "BMI" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 50 - nstdcd: 2 - nstout: 10 - cons: None - dt: 0.001 - mini_nstep: 100 - vdw: "switch" - GPU: False - - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test-7-CPI-2-CPI-rsfe.yaml b/transformato/tests/config/test-7-CPI-2-CPI-rsfe.yaml deleted file mode 100644 index 66825a1d..00000000 --- a/transformato/tests/config/test-7-CPI-2-CPI-rsfe.yaml +++ /dev/null @@ -1,58 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "2-CPI" - tlc: "UNL" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "7-CPI" - tlc: "UNL" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 5000000 - nstdcd: 5000 - nstout: 5000 - cons: None - dt: 0.001 - switch: "vswitch" - mini_nstep: 1000 - - GPU: True - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test-acetylacetone-tautomer-rsfe.yaml b/transformato/tests/config/test-acetylacetone-tautomer-rsfe.yaml deleted file mode 100644 index fb449a8f..00000000 --- a/transformato/tests/config/test-acetylacetone-tautomer-rsfe.yaml +++ /dev/null @@ -1,57 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "acetylacetone-keto" - tlc: "UNK" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "acetylacetone-enol" - tlc: "UNK" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 100000 - nstdcd: 250 - nstout: 5000 - cons: None - dt: 0.001 - mini_nstep: 1000 - GPU: False - - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test-ethane-methanol-rsfe.yaml b/transformato/tests/config/test-ethane-methanol-rsfe.yaml deleted file mode 100644 index ab6f667e..00000000 --- a/transformato/tests/config/test-ethane-methanol-rsfe.yaml +++ /dev/null @@ -1,59 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "ethane" - tlc: "UNL" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "methanol" - tlc: "UNK" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 5000 - nstdcd: 50 - nstout: 1000 - cons: None - dt: 0.001 - switch: "vswitch" - mini_nstep: 1000 - - GPU: False - - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test-methanol-methane-rsfe.yaml b/transformato/tests/config/test-methanol-methane-rsfe.yaml deleted file mode 100644 index f8be472f..00000000 --- a/transformato/tests/config/test-methanol-methane-rsfe.yaml +++ /dev/null @@ -1,55 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "methanol" - tlc: "UNK" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "methane" - tlc: "LIG" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 2000000 - nstdcd: 100 - nstout: 5000 - dt: 0.001 - switch: "vswitch" - cons: None - mini_nstep: 1000 - - GPU: True - free-energy-type: "rsfe" -################ diff --git a/transformato/tests/config/test-neopentane-methane-rsfe.yaml b/transformato/tests/config/test-neopentane-methane-rsfe.yaml deleted file mode 100644 index 5748d214..00000000 --- a/transformato/tests/config/test-neopentane-methane-rsfe.yaml +++ /dev/null @@ -1,60 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "neopentane" - tlc: "UNL" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - - structure2: - name: "methane" - tlc: "LIG" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - -################ -simulation: - ################ - parameters: - nstep: 5000 - nstdcd: 50 - nstout: 1000 - cons: None - dt: 0.001 - switch: "vswitch" - mini_nstep: 1000 - - GPU: True - free-energy-type: - "rsfe" - #'rsfe' -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test-tautomer-min-example-rsfe.yaml b/transformato/tests/config/test-tautomer-min-example-rsfe.yaml deleted file mode 100644 index 089da7d4..00000000 --- a/transformato/tests/config/test-tautomer-min-example-rsfe.yaml +++ /dev/null @@ -1,57 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "benz" - tlc: "BMI" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "unk" - tlc: "UNK" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 5000 - nstdcd: 25 - nstout: 25 - cons: None - dt: 0.001 - mini_nstep: 1000 - GPU: False - - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test-toluene-methane-rsfe-CUDA.yaml b/transformato/tests/config/test-toluene-methane-rsfe-CUDA.yaml deleted file mode 100644 index ae02d0af..00000000 --- a/transformato/tests/config/test-toluene-methane-rsfe-CUDA.yaml +++ /dev/null @@ -1,56 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "toluene" - tlc: "unl" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "methane" - tlc: "LIG" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 5000 - nstdcd: 25 - nstout: 25 - cons: None - dt: 0.001 - mini_nstep: 1000 - GPU: True - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test-toluene-methane-rsfe-HMR.yaml b/transformato/tests/config/test-toluene-methane-rsfe-HMR.yaml deleted file mode 100644 index 144049a7..00000000 --- a/transformato/tests/config/test-toluene-methane-rsfe-HMR.yaml +++ /dev/null @@ -1,57 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "toluene" - tlc: "unl" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "methane" - tlc: "LIG" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 5000 - nstdcd: 25 - nstout: 25 - cons: 'HBonds' - dt: 0.001 - mini_nstep: 1000 - HMR: True - GPU: False - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test-toluene-methane-rsfe.yaml b/transformato/tests/config/test-toluene-methane-rsfe.yaml deleted file mode 100644 index a2be9d47..00000000 --- a/transformato/tests/config/test-toluene-methane-rsfe.yaml +++ /dev/null @@ -1,56 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "toluene" - tlc: "unl" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "methane" - tlc: "LIG" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 5000 - nstdcd: 25 - nstout: 25 - cons: None - dt: 0.001 - mini_nstep: 1000 - GPU: False - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/test_input.psf b/transformato/tests/config/test_input.psf deleted file mode 100644 index 4764228e..00000000 --- a/transformato/tests/config/test_input.psf +++ /dev/null @@ -1,5085 +0,0 @@ -PSF EXT CMAP CHEQ XPLOR - - 2 !NTITLE -* CHARMM2OMM PSF -* DATE: 7/24/20 7:54: 3 CREATED BY USER: apache - - 2558 !NATOM - 1 HETA 1 UNL C1 CG331 -0.270000 12.0110 0 0.00000 -0.301140E-02 - 2 HETA 1 UNL H1 HGA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 - 3 HETA 1 UNL H2 HGA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 - 4 HETA 1 UNL H3 HGA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 - 5 HETA 1 UNL C2 CG331 -0.270000 12.0110 0 0.00000 -0.301140E-02 - 6 HETA 1 UNL H4 HGA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 - 7 HETA 1 UNL H5 HGA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 - 8 HETA 1 UNL H6 HGA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 - 9 SOLV 1 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 10 SOLV 1 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 11 SOLV 1 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 12 SOLV 2 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 13 SOLV 2 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 14 SOLV 2 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 15 SOLV 3 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 16 SOLV 3 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 17 SOLV 3 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 18 SOLV 4 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 19 SOLV 4 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 20 SOLV 4 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 21 SOLV 5 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 22 SOLV 5 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 23 SOLV 5 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 24 SOLV 6 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 25 SOLV 6 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 26 SOLV 6 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 27 SOLV 7 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 28 SOLV 7 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 29 SOLV 7 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 30 SOLV 8 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 31 SOLV 8 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 32 SOLV 8 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 33 SOLV 9 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 34 SOLV 9 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 35 SOLV 9 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 36 SOLV 10 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 37 SOLV 10 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 38 SOLV 10 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 39 SOLV 11 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 40 SOLV 11 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 41 SOLV 11 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 42 SOLV 12 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 43 SOLV 12 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 44 SOLV 12 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 45 SOLV 13 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 46 SOLV 13 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 47 SOLV 13 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 48 SOLV 14 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 49 SOLV 14 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 50 SOLV 14 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 51 SOLV 15 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 52 SOLV 15 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 53 SOLV 15 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 54 SOLV 16 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 55 SOLV 16 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 56 SOLV 16 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 57 SOLV 17 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 58 SOLV 17 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 59 SOLV 17 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 60 SOLV 18 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 61 SOLV 18 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 62 SOLV 18 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 63 SOLV 19 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 64 SOLV 19 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 65 SOLV 19 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 66 SOLV 20 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 67 SOLV 20 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 68 SOLV 20 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 69 SOLV 21 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 70 SOLV 21 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 71 SOLV 21 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 72 SOLV 22 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 73 SOLV 22 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 74 SOLV 22 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 75 SOLV 23 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 76 SOLV 23 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 77 SOLV 23 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 78 SOLV 24 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 79 SOLV 24 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 80 SOLV 24 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 81 SOLV 25 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 82 SOLV 25 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 83 SOLV 25 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 84 SOLV 26 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 85 SOLV 26 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 86 SOLV 26 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 87 SOLV 27 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 88 SOLV 27 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 89 SOLV 27 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 90 SOLV 28 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 91 SOLV 28 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 92 SOLV 28 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 93 SOLV 29 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 94 SOLV 29 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 95 SOLV 29 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 96 SOLV 30 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 97 SOLV 30 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 98 SOLV 30 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 99 SOLV 31 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 100 SOLV 31 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 101 SOLV 31 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 102 SOLV 32 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 103 SOLV 32 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 104 SOLV 32 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 105 SOLV 33 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 106 SOLV 33 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 107 SOLV 33 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 108 SOLV 34 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 109 SOLV 34 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 110 SOLV 34 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 111 SOLV 35 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 112 SOLV 35 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 113 SOLV 35 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 114 SOLV 36 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 115 SOLV 36 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 116 SOLV 36 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 117 SOLV 37 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 118 SOLV 37 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 119 SOLV 37 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 120 SOLV 38 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 121 SOLV 38 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 122 SOLV 38 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 123 SOLV 39 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 124 SOLV 39 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 125 SOLV 39 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 126 SOLV 40 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 127 SOLV 40 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 128 SOLV 40 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 129 SOLV 41 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 130 SOLV 41 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 131 SOLV 41 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 132 SOLV 42 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 133 SOLV 42 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 134 SOLV 42 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 135 SOLV 43 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 136 SOLV 43 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 137 SOLV 43 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 138 SOLV 44 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 139 SOLV 44 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 140 SOLV 44 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 141 SOLV 45 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 142 SOLV 45 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 143 SOLV 45 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 144 SOLV 46 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 145 SOLV 46 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 146 SOLV 46 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 147 SOLV 47 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 148 SOLV 47 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 149 SOLV 47 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 150 SOLV 48 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 151 SOLV 48 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 152 SOLV 48 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 153 SOLV 49 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 154 SOLV 49 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 155 SOLV 49 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 156 SOLV 50 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 157 SOLV 50 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 158 SOLV 50 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 159 SOLV 51 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 160 SOLV 51 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 161 SOLV 51 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 162 SOLV 52 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 163 SOLV 52 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 164 SOLV 52 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 165 SOLV 53 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 166 SOLV 53 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 167 SOLV 53 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 168 SOLV 54 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 169 SOLV 54 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 170 SOLV 54 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 171 SOLV 55 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 172 SOLV 55 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 173 SOLV 55 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 174 SOLV 56 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 175 SOLV 56 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 176 SOLV 56 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 177 SOLV 57 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 178 SOLV 57 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 179 SOLV 57 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 180 SOLV 58 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 181 SOLV 58 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 182 SOLV 58 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 183 SOLV 59 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 184 SOLV 59 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 185 SOLV 59 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 186 SOLV 60 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 187 SOLV 60 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 188 SOLV 60 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 189 SOLV 61 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 190 SOLV 61 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 191 SOLV 61 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 192 SOLV 62 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 193 SOLV 62 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 194 SOLV 62 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 195 SOLV 63 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 196 SOLV 63 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 197 SOLV 63 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 198 SOLV 64 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 199 SOLV 64 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 200 SOLV 64 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 201 SOLV 65 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 202 SOLV 65 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 203 SOLV 65 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 204 SOLV 66 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 205 SOLV 66 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 206 SOLV 66 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 207 SOLV 67 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 208 SOLV 67 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 209 SOLV 67 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 210 SOLV 68 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 211 SOLV 68 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 212 SOLV 68 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 213 SOLV 69 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 214 SOLV 69 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 215 SOLV 69 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 216 SOLV 70 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 217 SOLV 70 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 218 SOLV 70 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 219 SOLV 71 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 220 SOLV 71 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 221 SOLV 71 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 222 SOLV 72 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 223 SOLV 72 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 224 SOLV 72 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 225 SOLV 73 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 226 SOLV 73 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 227 SOLV 73 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 228 SOLV 74 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 229 SOLV 74 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 230 SOLV 74 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 231 SOLV 75 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 232 SOLV 75 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 233 SOLV 75 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 234 SOLV 76 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 235 SOLV 76 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 236 SOLV 76 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 237 SOLV 77 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 238 SOLV 77 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 239 SOLV 77 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 240 SOLV 78 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 241 SOLV 78 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 242 SOLV 78 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 243 SOLV 79 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 244 SOLV 79 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 245 SOLV 79 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 246 SOLV 80 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 247 SOLV 80 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 248 SOLV 80 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 249 SOLV 81 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 250 SOLV 81 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 251 SOLV 81 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 252 SOLV 82 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 253 SOLV 82 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 254 SOLV 82 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 255 SOLV 83 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 256 SOLV 83 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 257 SOLV 83 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 258 SOLV 84 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 259 SOLV 84 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 260 SOLV 84 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 261 SOLV 85 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 262 SOLV 85 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 263 SOLV 85 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 264 SOLV 86 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 265 SOLV 86 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 266 SOLV 86 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 267 SOLV 87 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 268 SOLV 87 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 269 SOLV 87 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 270 SOLV 88 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 271 SOLV 88 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 272 SOLV 88 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 273 SOLV 89 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 274 SOLV 89 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 275 SOLV 89 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 276 SOLV 90 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 277 SOLV 90 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 278 SOLV 90 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 279 SOLV 91 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 280 SOLV 91 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 281 SOLV 91 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 282 SOLV 92 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 283 SOLV 92 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 284 SOLV 92 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 285 SOLV 93 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 286 SOLV 93 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 287 SOLV 93 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 288 SOLV 94 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 289 SOLV 94 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 290 SOLV 94 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 291 SOLV 95 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 292 SOLV 95 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 293 SOLV 95 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 294 SOLV 96 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 295 SOLV 96 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 296 SOLV 96 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 297 SOLV 97 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 298 SOLV 97 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 299 SOLV 97 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 300 SOLV 98 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 301 SOLV 98 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 302 SOLV 98 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 303 SOLV 99 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 304 SOLV 99 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 305 SOLV 99 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 306 SOLV 100 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 307 SOLV 100 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 308 SOLV 100 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 309 SOLV 101 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 310 SOLV 101 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 311 SOLV 101 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 312 SOLV 102 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 313 SOLV 102 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 314 SOLV 102 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 315 SOLV 103 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 316 SOLV 103 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 317 SOLV 103 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 318 SOLV 104 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 319 SOLV 104 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 320 SOLV 104 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 321 SOLV 105 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 322 SOLV 105 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 323 SOLV 105 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 324 SOLV 106 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 325 SOLV 106 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 326 SOLV 106 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 327 SOLV 107 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 328 SOLV 107 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 329 SOLV 107 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 330 SOLV 108 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 331 SOLV 108 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 332 SOLV 108 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 333 SOLV 109 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 334 SOLV 109 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 335 SOLV 109 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 336 SOLV 110 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 337 SOLV 110 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 338 SOLV 110 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 339 SOLV 111 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 340 SOLV 111 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 341 SOLV 111 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 342 SOLV 112 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 343 SOLV 112 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 344 SOLV 112 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 345 SOLV 113 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 346 SOLV 113 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 347 SOLV 113 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 348 SOLV 114 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 349 SOLV 114 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 350 SOLV 114 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 351 SOLV 115 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 352 SOLV 115 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 353 SOLV 115 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 354 SOLV 116 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 355 SOLV 116 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 356 SOLV 116 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 357 SOLV 117 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 358 SOLV 117 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 359 SOLV 117 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 360 SOLV 118 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 361 SOLV 118 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 362 SOLV 118 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 363 SOLV 119 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 364 SOLV 119 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 365 SOLV 119 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 366 SOLV 120 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 367 SOLV 120 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 368 SOLV 120 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 369 SOLV 121 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 370 SOLV 121 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 371 SOLV 121 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 372 SOLV 122 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 373 SOLV 122 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 374 SOLV 122 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 375 SOLV 123 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 376 SOLV 123 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 377 SOLV 123 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 378 SOLV 124 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 379 SOLV 124 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 380 SOLV 124 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 381 SOLV 125 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 382 SOLV 125 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 383 SOLV 125 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 384 SOLV 126 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 385 SOLV 126 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 386 SOLV 126 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 387 SOLV 127 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 388 SOLV 127 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 389 SOLV 127 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 390 SOLV 128 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 391 SOLV 128 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 392 SOLV 128 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 393 SOLV 129 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 394 SOLV 129 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 395 SOLV 129 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 396 SOLV 130 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 397 SOLV 130 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 398 SOLV 130 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 399 SOLV 131 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 400 SOLV 131 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 401 SOLV 131 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 402 SOLV 132 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 403 SOLV 132 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 404 SOLV 132 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 405 SOLV 133 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 406 SOLV 133 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 407 SOLV 133 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 408 SOLV 134 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 409 SOLV 134 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 410 SOLV 134 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 411 SOLV 135 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 412 SOLV 135 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 413 SOLV 135 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 414 SOLV 136 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 415 SOLV 136 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 416 SOLV 136 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 417 SOLV 137 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 418 SOLV 137 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 419 SOLV 137 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 420 SOLV 138 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 421 SOLV 138 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 422 SOLV 138 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 423 SOLV 139 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 424 SOLV 139 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 425 SOLV 139 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 426 SOLV 140 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 427 SOLV 140 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 428 SOLV 140 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 429 SOLV 141 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 430 SOLV 141 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 431 SOLV 141 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 432 SOLV 142 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 433 SOLV 142 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 434 SOLV 142 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 435 SOLV 143 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 436 SOLV 143 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 437 SOLV 143 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 438 SOLV 144 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 439 SOLV 144 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 440 SOLV 144 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 441 SOLV 145 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 442 SOLV 145 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 443 SOLV 145 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 444 SOLV 146 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 445 SOLV 146 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 446 SOLV 146 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 447 SOLV 147 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 448 SOLV 147 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 449 SOLV 147 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 450 SOLV 148 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 451 SOLV 148 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 452 SOLV 148 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 453 SOLV 149 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 454 SOLV 149 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 455 SOLV 149 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 456 SOLV 150 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 457 SOLV 150 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 458 SOLV 150 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 459 SOLV 151 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 460 SOLV 151 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 461 SOLV 151 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 462 SOLV 152 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 463 SOLV 152 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 464 SOLV 152 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 465 SOLV 153 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 466 SOLV 153 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 467 SOLV 153 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 468 SOLV 154 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 469 SOLV 154 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 470 SOLV 154 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 471 SOLV 155 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 472 SOLV 155 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 473 SOLV 155 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 474 SOLV 156 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 475 SOLV 156 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 476 SOLV 156 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 477 SOLV 157 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 478 SOLV 157 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 479 SOLV 157 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 480 SOLV 158 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 481 SOLV 158 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 482 SOLV 158 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 483 SOLV 159 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 484 SOLV 159 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 485 SOLV 159 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 486 SOLV 160 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 487 SOLV 160 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 488 SOLV 160 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 489 SOLV 161 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 490 SOLV 161 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 491 SOLV 161 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 492 SOLV 162 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 493 SOLV 162 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 494 SOLV 162 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 495 SOLV 163 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 496 SOLV 163 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 497 SOLV 163 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 498 SOLV 164 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 499 SOLV 164 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 500 SOLV 164 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 501 SOLV 165 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 502 SOLV 165 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 503 SOLV 165 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 504 SOLV 166 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 505 SOLV 166 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 506 SOLV 166 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 507 SOLV 167 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 508 SOLV 167 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 509 SOLV 167 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 510 SOLV 168 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 511 SOLV 168 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 512 SOLV 168 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 513 SOLV 169 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 514 SOLV 169 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 515 SOLV 169 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 516 SOLV 170 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 517 SOLV 170 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 518 SOLV 170 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 519 SOLV 171 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 520 SOLV 171 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 521 SOLV 171 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 522 SOLV 172 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 523 SOLV 172 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 524 SOLV 172 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 525 SOLV 173 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 526 SOLV 173 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 527 SOLV 173 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 528 SOLV 174 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 529 SOLV 174 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 530 SOLV 174 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 531 SOLV 175 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 532 SOLV 175 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 533 SOLV 175 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 534 SOLV 176 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 535 SOLV 176 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 536 SOLV 176 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 537 SOLV 177 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 538 SOLV 177 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 539 SOLV 177 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 540 SOLV 178 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 541 SOLV 178 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 542 SOLV 178 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 543 SOLV 179 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 544 SOLV 179 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 545 SOLV 179 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 546 SOLV 180 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 547 SOLV 180 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 548 SOLV 180 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 549 SOLV 181 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 550 SOLV 181 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 551 SOLV 181 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 552 SOLV 182 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 553 SOLV 182 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 554 SOLV 182 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 555 SOLV 183 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 556 SOLV 183 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 557 SOLV 183 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 558 SOLV 184 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 559 SOLV 184 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 560 SOLV 184 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 561 SOLV 185 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 562 SOLV 185 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 563 SOLV 185 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 564 SOLV 186 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 565 SOLV 186 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 566 SOLV 186 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 567 SOLV 187 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 568 SOLV 187 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 569 SOLV 187 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 570 SOLV 188 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 571 SOLV 188 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 572 SOLV 188 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 573 SOLV 189 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 574 SOLV 189 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 575 SOLV 189 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 576 SOLV 190 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 577 SOLV 190 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 578 SOLV 190 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 579 SOLV 191 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 580 SOLV 191 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 581 SOLV 191 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 582 SOLV 192 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 583 SOLV 192 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 584 SOLV 192 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 585 SOLV 193 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 586 SOLV 193 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 587 SOLV 193 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 588 SOLV 194 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 589 SOLV 194 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 590 SOLV 194 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 591 SOLV 195 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 592 SOLV 195 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 593 SOLV 195 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 594 SOLV 196 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 595 SOLV 196 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 596 SOLV 196 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 597 SOLV 197 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 598 SOLV 197 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 599 SOLV 197 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 600 SOLV 198 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 601 SOLV 198 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 602 SOLV 198 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 603 SOLV 199 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 604 SOLV 199 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 605 SOLV 199 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 606 SOLV 200 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 607 SOLV 200 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 608 SOLV 200 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 609 SOLV 201 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 610 SOLV 201 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 611 SOLV 201 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 612 SOLV 202 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 613 SOLV 202 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 614 SOLV 202 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 615 SOLV 203 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 616 SOLV 203 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 617 SOLV 203 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 618 SOLV 204 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 619 SOLV 204 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 620 SOLV 204 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 621 SOLV 205 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 622 SOLV 205 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 623 SOLV 205 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 624 SOLV 206 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 625 SOLV 206 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 626 SOLV 206 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 627 SOLV 207 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 628 SOLV 207 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 629 SOLV 207 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 630 SOLV 208 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 631 SOLV 208 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 632 SOLV 208 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 633 SOLV 209 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 634 SOLV 209 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 635 SOLV 209 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 636 SOLV 210 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 637 SOLV 210 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 638 SOLV 210 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 639 SOLV 211 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 640 SOLV 211 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 641 SOLV 211 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 642 SOLV 212 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 643 SOLV 212 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 644 SOLV 212 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 645 SOLV 213 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 646 SOLV 213 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 647 SOLV 213 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 648 SOLV 214 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 649 SOLV 214 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 650 SOLV 214 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 651 SOLV 215 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 652 SOLV 215 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 653 SOLV 215 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 654 SOLV 216 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 655 SOLV 216 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 656 SOLV 216 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 657 SOLV 217 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 658 SOLV 217 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 659 SOLV 217 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 660 SOLV 218 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 661 SOLV 218 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 662 SOLV 218 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 663 SOLV 219 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 664 SOLV 219 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 665 SOLV 219 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 666 SOLV 220 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 667 SOLV 220 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 668 SOLV 220 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 669 SOLV 221 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 670 SOLV 221 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 671 SOLV 221 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 672 SOLV 222 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 673 SOLV 222 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 674 SOLV 222 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 675 SOLV 223 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 676 SOLV 223 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 677 SOLV 223 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 678 SOLV 224 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 679 SOLV 224 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 680 SOLV 224 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 681 SOLV 225 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 682 SOLV 225 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 683 SOLV 225 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 684 SOLV 226 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 685 SOLV 226 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 686 SOLV 226 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 687 SOLV 227 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 688 SOLV 227 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 689 SOLV 227 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 690 SOLV 228 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 691 SOLV 228 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 692 SOLV 228 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 693 SOLV 229 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 694 SOLV 229 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 695 SOLV 229 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 696 SOLV 230 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 697 SOLV 230 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 698 SOLV 230 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 699 SOLV 231 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 700 SOLV 231 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 701 SOLV 231 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 702 SOLV 232 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 703 SOLV 232 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 704 SOLV 232 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 705 SOLV 233 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 706 SOLV 233 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 707 SOLV 233 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 708 SOLV 234 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 709 SOLV 234 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 710 SOLV 234 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 711 SOLV 235 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 712 SOLV 235 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 713 SOLV 235 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 714 SOLV 236 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 715 SOLV 236 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 716 SOLV 236 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 717 SOLV 237 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 718 SOLV 237 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 719 SOLV 237 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 720 SOLV 238 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 721 SOLV 238 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 722 SOLV 238 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 723 SOLV 239 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 724 SOLV 239 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 725 SOLV 239 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 726 SOLV 240 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 727 SOLV 240 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 728 SOLV 240 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 729 SOLV 241 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 730 SOLV 241 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 731 SOLV 241 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 732 SOLV 242 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 733 SOLV 242 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 734 SOLV 242 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 735 SOLV 243 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 736 SOLV 243 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 737 SOLV 243 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 738 SOLV 244 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 739 SOLV 244 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 740 SOLV 244 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 741 SOLV 245 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 742 SOLV 245 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 743 SOLV 245 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 744 SOLV 246 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 745 SOLV 246 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 746 SOLV 246 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 747 SOLV 247 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 748 SOLV 247 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 749 SOLV 247 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 750 SOLV 248 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 751 SOLV 248 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 752 SOLV 248 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 753 SOLV 249 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 754 SOLV 249 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 755 SOLV 249 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 756 SOLV 250 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 757 SOLV 250 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 758 SOLV 250 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 759 SOLV 251 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 760 SOLV 251 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 761 SOLV 251 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 762 SOLV 252 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 763 SOLV 252 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 764 SOLV 252 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 765 SOLV 253 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 766 SOLV 253 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 767 SOLV 253 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 768 SOLV 254 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 769 SOLV 254 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 770 SOLV 254 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 771 SOLV 255 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 772 SOLV 255 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 773 SOLV 255 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 774 SOLV 256 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 775 SOLV 256 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 776 SOLV 256 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 777 SOLV 257 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 778 SOLV 257 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 779 SOLV 257 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 780 SOLV 258 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 781 SOLV 258 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 782 SOLV 258 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 783 SOLV 259 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 784 SOLV 259 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 785 SOLV 259 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 786 SOLV 260 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 787 SOLV 260 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 788 SOLV 260 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 789 SOLV 261 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 790 SOLV 261 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 791 SOLV 261 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 792 SOLV 262 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 793 SOLV 262 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 794 SOLV 262 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 795 SOLV 263 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 796 SOLV 263 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 797 SOLV 263 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 798 SOLV 264 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 799 SOLV 264 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 800 SOLV 264 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 801 SOLV 265 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 802 SOLV 265 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 803 SOLV 265 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 804 SOLV 266 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 805 SOLV 266 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 806 SOLV 266 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 807 SOLV 267 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 808 SOLV 267 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 809 SOLV 267 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 810 SOLV 268 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 811 SOLV 268 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 812 SOLV 268 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 813 SOLV 269 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 814 SOLV 269 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 815 SOLV 269 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 816 SOLV 270 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 817 SOLV 270 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 818 SOLV 270 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 819 SOLV 271 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 820 SOLV 271 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 821 SOLV 271 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 822 SOLV 272 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 823 SOLV 272 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 824 SOLV 272 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 825 SOLV 273 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 826 SOLV 273 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 827 SOLV 273 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 828 SOLV 274 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 829 SOLV 274 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 830 SOLV 274 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 831 SOLV 275 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 832 SOLV 275 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 833 SOLV 275 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 834 SOLV 276 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 835 SOLV 276 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 836 SOLV 276 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 837 SOLV 277 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 838 SOLV 277 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 839 SOLV 277 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 840 SOLV 278 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 841 SOLV 278 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 842 SOLV 278 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 843 SOLV 279 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 844 SOLV 279 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 845 SOLV 279 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 846 SOLV 280 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 847 SOLV 280 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 848 SOLV 280 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 849 SOLV 281 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 850 SOLV 281 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 851 SOLV 281 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 852 SOLV 282 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 853 SOLV 282 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 854 SOLV 282 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 855 SOLV 283 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 856 SOLV 283 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 857 SOLV 283 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 858 SOLV 284 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 859 SOLV 284 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 860 SOLV 284 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 861 SOLV 285 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 862 SOLV 285 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 863 SOLV 285 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 864 SOLV 286 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 865 SOLV 286 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 866 SOLV 286 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 867 SOLV 287 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 868 SOLV 287 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 869 SOLV 287 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 870 SOLV 288 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 871 SOLV 288 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 872 SOLV 288 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 873 SOLV 289 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 874 SOLV 289 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 875 SOLV 289 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 876 SOLV 290 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 877 SOLV 290 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 878 SOLV 290 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 879 SOLV 291 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 880 SOLV 291 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 881 SOLV 291 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 882 SOLV 292 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 883 SOLV 292 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 884 SOLV 292 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 885 SOLV 293 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 886 SOLV 293 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 887 SOLV 293 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 888 SOLV 294 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 889 SOLV 294 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 890 SOLV 294 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 891 SOLV 295 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 892 SOLV 295 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 893 SOLV 295 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 894 SOLV 296 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 895 SOLV 296 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 896 SOLV 296 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 897 SOLV 297 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 898 SOLV 297 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 899 SOLV 297 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 900 SOLV 298 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 901 SOLV 298 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 902 SOLV 298 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 903 SOLV 299 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 904 SOLV 299 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 905 SOLV 299 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 906 SOLV 300 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 907 SOLV 300 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 908 SOLV 300 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 909 SOLV 301 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 910 SOLV 301 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 911 SOLV 301 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 912 SOLV 302 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 913 SOLV 302 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 914 SOLV 302 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 915 SOLV 303 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 916 SOLV 303 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 917 SOLV 303 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 918 SOLV 304 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 919 SOLV 304 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 920 SOLV 304 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 921 SOLV 305 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 922 SOLV 305 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 923 SOLV 305 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 924 SOLV 306 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 925 SOLV 306 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 926 SOLV 306 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 927 SOLV 307 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 928 SOLV 307 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 929 SOLV 307 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 930 SOLV 308 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 931 SOLV 308 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 932 SOLV 308 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 933 SOLV 309 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 934 SOLV 309 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 935 SOLV 309 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 936 SOLV 310 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 937 SOLV 310 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 938 SOLV 310 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 939 SOLV 311 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 940 SOLV 311 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 941 SOLV 311 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 942 SOLV 312 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 943 SOLV 312 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 944 SOLV 312 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 945 SOLV 313 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 946 SOLV 313 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 947 SOLV 313 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 948 SOLV 314 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 949 SOLV 314 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 950 SOLV 314 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 951 SOLV 315 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 952 SOLV 315 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 953 SOLV 315 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 954 SOLV 316 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 955 SOLV 316 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 956 SOLV 316 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 957 SOLV 317 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 958 SOLV 317 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 959 SOLV 317 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 960 SOLV 318 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 961 SOLV 318 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 962 SOLV 318 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 963 SOLV 319 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 964 SOLV 319 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 965 SOLV 319 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 966 SOLV 320 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 967 SOLV 320 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 968 SOLV 320 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 969 SOLV 321 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 970 SOLV 321 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 971 SOLV 321 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 972 SOLV 322 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 973 SOLV 322 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 974 SOLV 322 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 975 SOLV 323 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 976 SOLV 323 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 977 SOLV 323 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 978 SOLV 324 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 979 SOLV 324 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 980 SOLV 324 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 981 SOLV 325 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 982 SOLV 325 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 983 SOLV 325 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 984 SOLV 326 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 985 SOLV 326 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 986 SOLV 326 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 987 SOLV 327 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 988 SOLV 327 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 989 SOLV 327 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 990 SOLV 328 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 991 SOLV 328 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 992 SOLV 328 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 993 SOLV 329 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 994 SOLV 329 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 995 SOLV 329 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 996 SOLV 330 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 997 SOLV 330 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 998 SOLV 330 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 999 SOLV 331 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1000 SOLV 331 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1001 SOLV 331 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1002 SOLV 332 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1003 SOLV 332 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1004 SOLV 332 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1005 SOLV 333 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1006 SOLV 333 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1007 SOLV 333 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1008 SOLV 334 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1009 SOLV 334 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1010 SOLV 334 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1011 SOLV 335 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1012 SOLV 335 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1013 SOLV 335 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1014 SOLV 336 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1015 SOLV 336 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1016 SOLV 336 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1017 SOLV 337 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1018 SOLV 337 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1019 SOLV 337 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1020 SOLV 338 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1021 SOLV 338 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1022 SOLV 338 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1023 SOLV 339 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1024 SOLV 339 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1025 SOLV 339 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1026 SOLV 340 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1027 SOLV 340 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1028 SOLV 340 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1029 SOLV 341 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1030 SOLV 341 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1031 SOLV 341 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1032 SOLV 342 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1033 SOLV 342 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1034 SOLV 342 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1035 SOLV 343 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1036 SOLV 343 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1037 SOLV 343 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1038 SOLV 344 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1039 SOLV 344 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1040 SOLV 344 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1041 SOLV 345 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1042 SOLV 345 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1043 SOLV 345 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1044 SOLV 346 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1045 SOLV 346 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1046 SOLV 346 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1047 SOLV 347 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1048 SOLV 347 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1049 SOLV 347 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1050 SOLV 348 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1051 SOLV 348 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1052 SOLV 348 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1053 SOLV 349 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1054 SOLV 349 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1055 SOLV 349 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1056 SOLV 350 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1057 SOLV 350 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1058 SOLV 350 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1059 SOLV 351 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1060 SOLV 351 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1061 SOLV 351 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1062 SOLV 352 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1063 SOLV 352 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1064 SOLV 352 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1065 SOLV 353 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1066 SOLV 353 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1067 SOLV 353 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1068 SOLV 354 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1069 SOLV 354 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1070 SOLV 354 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1071 SOLV 355 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1072 SOLV 355 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1073 SOLV 355 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1074 SOLV 356 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1075 SOLV 356 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1076 SOLV 356 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1077 SOLV 357 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1078 SOLV 357 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1079 SOLV 357 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1080 SOLV 358 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1081 SOLV 358 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1082 SOLV 358 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1083 SOLV 359 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1084 SOLV 359 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1085 SOLV 359 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1086 SOLV 360 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1087 SOLV 360 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1088 SOLV 360 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1089 SOLV 361 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1090 SOLV 361 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1091 SOLV 361 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1092 SOLV 362 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1093 SOLV 362 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1094 SOLV 362 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1095 SOLV 363 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1096 SOLV 363 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1097 SOLV 363 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1098 SOLV 364 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1099 SOLV 364 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1100 SOLV 364 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1101 SOLV 365 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1102 SOLV 365 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1103 SOLV 365 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1104 SOLV 366 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1105 SOLV 366 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1106 SOLV 366 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1107 SOLV 367 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1108 SOLV 367 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1109 SOLV 367 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1110 SOLV 368 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1111 SOLV 368 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1112 SOLV 368 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1113 SOLV 369 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1114 SOLV 369 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1115 SOLV 369 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1116 SOLV 370 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1117 SOLV 370 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1118 SOLV 370 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1119 SOLV 371 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1120 SOLV 371 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1121 SOLV 371 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1122 SOLV 372 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1123 SOLV 372 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1124 SOLV 372 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1125 SOLV 373 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1126 SOLV 373 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1127 SOLV 373 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1128 SOLV 374 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1129 SOLV 374 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1130 SOLV 374 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1131 SOLV 375 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1132 SOLV 375 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1133 SOLV 375 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1134 SOLV 376 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1135 SOLV 376 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1136 SOLV 376 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1137 SOLV 377 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1138 SOLV 377 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1139 SOLV 377 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1140 SOLV 378 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1141 SOLV 378 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1142 SOLV 378 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1143 SOLV 379 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1144 SOLV 379 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1145 SOLV 379 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1146 SOLV 380 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1147 SOLV 380 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1148 SOLV 380 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1149 SOLV 381 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1150 SOLV 381 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1151 SOLV 381 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1152 SOLV 382 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1153 SOLV 382 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1154 SOLV 382 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1155 SOLV 383 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1156 SOLV 383 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1157 SOLV 383 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1158 SOLV 384 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1159 SOLV 384 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1160 SOLV 384 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1161 SOLV 385 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1162 SOLV 385 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1163 SOLV 385 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1164 SOLV 386 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1165 SOLV 386 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1166 SOLV 386 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1167 SOLV 387 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1168 SOLV 387 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1169 SOLV 387 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1170 SOLV 388 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1171 SOLV 388 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1172 SOLV 388 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1173 SOLV 389 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1174 SOLV 389 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1175 SOLV 389 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1176 SOLV 390 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1177 SOLV 390 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1178 SOLV 390 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1179 SOLV 391 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1180 SOLV 391 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1181 SOLV 391 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1182 SOLV 392 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1183 SOLV 392 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1184 SOLV 392 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1185 SOLV 393 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1186 SOLV 393 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1187 SOLV 393 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1188 SOLV 394 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1189 SOLV 394 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1190 SOLV 394 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1191 SOLV 395 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1192 SOLV 395 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1193 SOLV 395 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1194 SOLV 396 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1195 SOLV 396 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1196 SOLV 396 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1197 SOLV 397 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1198 SOLV 397 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1199 SOLV 397 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1200 SOLV 398 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1201 SOLV 398 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1202 SOLV 398 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1203 SOLV 399 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1204 SOLV 399 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1205 SOLV 399 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1206 SOLV 400 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1207 SOLV 400 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1208 SOLV 400 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1209 SOLV 401 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1210 SOLV 401 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1211 SOLV 401 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1212 SOLV 402 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1213 SOLV 402 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1214 SOLV 402 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1215 SOLV 403 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1216 SOLV 403 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1217 SOLV 403 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1218 SOLV 404 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1219 SOLV 404 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1220 SOLV 404 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1221 SOLV 405 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1222 SOLV 405 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1223 SOLV 405 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1224 SOLV 406 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1225 SOLV 406 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1226 SOLV 406 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1227 SOLV 407 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1228 SOLV 407 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1229 SOLV 407 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1230 SOLV 408 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1231 SOLV 408 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1232 SOLV 408 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1233 SOLV 409 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1234 SOLV 409 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1235 SOLV 409 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1236 SOLV 410 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1237 SOLV 410 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1238 SOLV 410 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1239 SOLV 411 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1240 SOLV 411 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1241 SOLV 411 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1242 SOLV 412 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1243 SOLV 412 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1244 SOLV 412 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1245 SOLV 413 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1246 SOLV 413 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1247 SOLV 413 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1248 SOLV 414 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1249 SOLV 414 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1250 SOLV 414 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1251 SOLV 415 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1252 SOLV 415 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1253 SOLV 415 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1254 SOLV 416 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1255 SOLV 416 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1256 SOLV 416 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1257 SOLV 417 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1258 SOLV 417 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1259 SOLV 417 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1260 SOLV 418 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1261 SOLV 418 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1262 SOLV 418 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1263 SOLV 419 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1264 SOLV 419 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1265 SOLV 419 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1266 SOLV 420 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1267 SOLV 420 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1268 SOLV 420 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1269 SOLV 421 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1270 SOLV 421 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1271 SOLV 421 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1272 SOLV 422 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1273 SOLV 422 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1274 SOLV 422 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1275 SOLV 423 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1276 SOLV 423 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1277 SOLV 423 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1278 SOLV 424 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1279 SOLV 424 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1280 SOLV 424 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1281 SOLV 425 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1282 SOLV 425 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1283 SOLV 425 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1284 SOLV 426 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1285 SOLV 426 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1286 SOLV 426 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1287 SOLV 427 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1288 SOLV 427 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1289 SOLV 427 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1290 SOLV 428 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1291 SOLV 428 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1292 SOLV 428 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1293 SOLV 429 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1294 SOLV 429 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1295 SOLV 429 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1296 SOLV 430 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1297 SOLV 430 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1298 SOLV 430 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1299 SOLV 431 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1300 SOLV 431 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1301 SOLV 431 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1302 SOLV 432 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1303 SOLV 432 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1304 SOLV 432 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1305 SOLV 433 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1306 SOLV 433 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1307 SOLV 433 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1308 SOLV 434 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1309 SOLV 434 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1310 SOLV 434 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1311 SOLV 435 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1312 SOLV 435 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1313 SOLV 435 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1314 SOLV 436 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1315 SOLV 436 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1316 SOLV 436 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1317 SOLV 437 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1318 SOLV 437 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1319 SOLV 437 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1320 SOLV 438 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1321 SOLV 438 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1322 SOLV 438 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1323 SOLV 439 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1324 SOLV 439 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1325 SOLV 439 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1326 SOLV 440 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1327 SOLV 440 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1328 SOLV 440 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1329 SOLV 441 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1330 SOLV 441 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1331 SOLV 441 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1332 SOLV 442 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1333 SOLV 442 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1334 SOLV 442 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1335 SOLV 443 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1336 SOLV 443 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1337 SOLV 443 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1338 SOLV 444 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1339 SOLV 444 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1340 SOLV 444 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1341 SOLV 445 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1342 SOLV 445 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1343 SOLV 445 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1344 SOLV 446 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1345 SOLV 446 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1346 SOLV 446 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1347 SOLV 447 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1348 SOLV 447 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1349 SOLV 447 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1350 SOLV 448 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1351 SOLV 448 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1352 SOLV 448 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1353 SOLV 449 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1354 SOLV 449 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1355 SOLV 449 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1356 SOLV 450 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1357 SOLV 450 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1358 SOLV 450 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1359 SOLV 451 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1360 SOLV 451 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1361 SOLV 451 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1362 SOLV 452 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1363 SOLV 452 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1364 SOLV 452 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1365 SOLV 453 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1366 SOLV 453 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1367 SOLV 453 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1368 SOLV 454 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1369 SOLV 454 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1370 SOLV 454 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1371 SOLV 455 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1372 SOLV 455 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1373 SOLV 455 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1374 SOLV 456 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1375 SOLV 456 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1376 SOLV 456 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1377 SOLV 457 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1378 SOLV 457 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1379 SOLV 457 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1380 SOLV 458 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1381 SOLV 458 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1382 SOLV 458 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1383 SOLV 459 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1384 SOLV 459 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1385 SOLV 459 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1386 SOLV 460 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1387 SOLV 460 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1388 SOLV 460 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1389 SOLV 461 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1390 SOLV 461 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1391 SOLV 461 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1392 SOLV 462 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1393 SOLV 462 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1394 SOLV 462 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1395 SOLV 463 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1396 SOLV 463 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1397 SOLV 463 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1398 SOLV 464 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1399 SOLV 464 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1400 SOLV 464 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1401 SOLV 465 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1402 SOLV 465 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1403 SOLV 465 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1404 SOLV 466 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1405 SOLV 466 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1406 SOLV 466 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1407 SOLV 467 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1408 SOLV 467 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1409 SOLV 467 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1410 SOLV 468 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1411 SOLV 468 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1412 SOLV 468 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1413 SOLV 469 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1414 SOLV 469 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1415 SOLV 469 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1416 SOLV 470 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1417 SOLV 470 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1418 SOLV 470 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1419 SOLV 471 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1420 SOLV 471 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1421 SOLV 471 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1422 SOLV 472 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1423 SOLV 472 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1424 SOLV 472 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1425 SOLV 473 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1426 SOLV 473 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1427 SOLV 473 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1428 SOLV 474 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1429 SOLV 474 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1430 SOLV 474 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1431 SOLV 475 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1432 SOLV 475 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1433 SOLV 475 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1434 SOLV 476 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1435 SOLV 476 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1436 SOLV 476 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1437 SOLV 477 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1438 SOLV 477 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1439 SOLV 477 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1440 SOLV 478 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1441 SOLV 478 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1442 SOLV 478 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1443 SOLV 479 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1444 SOLV 479 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1445 SOLV 479 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1446 SOLV 480 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1447 SOLV 480 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1448 SOLV 480 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1449 SOLV 481 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1450 SOLV 481 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1451 SOLV 481 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1452 SOLV 482 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1453 SOLV 482 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1454 SOLV 482 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1455 SOLV 483 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1456 SOLV 483 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1457 SOLV 483 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1458 SOLV 484 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1459 SOLV 484 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1460 SOLV 484 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1461 SOLV 485 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1462 SOLV 485 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1463 SOLV 485 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1464 SOLV 486 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1465 SOLV 486 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1466 SOLV 486 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1467 SOLV 487 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1468 SOLV 487 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1469 SOLV 487 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1470 SOLV 488 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1471 SOLV 488 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1472 SOLV 488 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1473 SOLV 489 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1474 SOLV 489 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1475 SOLV 489 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1476 SOLV 490 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1477 SOLV 490 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1478 SOLV 490 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1479 SOLV 491 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1480 SOLV 491 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1481 SOLV 491 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1482 SOLV 492 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1483 SOLV 492 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1484 SOLV 492 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1485 SOLV 493 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1486 SOLV 493 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1487 SOLV 493 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1488 SOLV 494 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1489 SOLV 494 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1490 SOLV 494 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1491 SOLV 495 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1492 SOLV 495 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1493 SOLV 495 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1494 SOLV 496 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1495 SOLV 496 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1496 SOLV 496 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1497 SOLV 497 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1498 SOLV 497 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1499 SOLV 497 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1500 SOLV 498 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1501 SOLV 498 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1502 SOLV 498 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1503 SOLV 499 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1504 SOLV 499 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1505 SOLV 499 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1506 SOLV 500 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1507 SOLV 500 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1508 SOLV 500 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1509 SOLV 501 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1510 SOLV 501 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1511 SOLV 501 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1512 SOLV 502 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1513 SOLV 502 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1514 SOLV 502 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1515 SOLV 503 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1516 SOLV 503 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1517 SOLV 503 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1518 SOLV 504 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1519 SOLV 504 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1520 SOLV 504 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1521 SOLV 505 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1522 SOLV 505 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1523 SOLV 505 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1524 SOLV 506 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1525 SOLV 506 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1526 SOLV 506 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1527 SOLV 507 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1528 SOLV 507 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1529 SOLV 507 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1530 SOLV 508 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1531 SOLV 508 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1532 SOLV 508 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1533 SOLV 509 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1534 SOLV 509 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1535 SOLV 509 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1536 SOLV 510 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1537 SOLV 510 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1538 SOLV 510 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1539 SOLV 511 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1540 SOLV 511 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1541 SOLV 511 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1542 SOLV 512 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1543 SOLV 512 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1544 SOLV 512 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1545 SOLV 513 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1546 SOLV 513 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1547 SOLV 513 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1548 SOLV 514 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1549 SOLV 514 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1550 SOLV 514 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1551 SOLV 515 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1552 SOLV 515 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1553 SOLV 515 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1554 SOLV 516 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1555 SOLV 516 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1556 SOLV 516 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1557 SOLV 517 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1558 SOLV 517 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1559 SOLV 517 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1560 SOLV 518 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1561 SOLV 518 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1562 SOLV 518 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1563 SOLV 519 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1564 SOLV 519 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1565 SOLV 519 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1566 SOLV 520 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1567 SOLV 520 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1568 SOLV 520 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1569 SOLV 521 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1570 SOLV 521 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1571 SOLV 521 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1572 SOLV 522 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1573 SOLV 522 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1574 SOLV 522 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1575 SOLV 523 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1576 SOLV 523 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1577 SOLV 523 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1578 SOLV 524 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1579 SOLV 524 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1580 SOLV 524 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1581 SOLV 525 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1582 SOLV 525 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1583 SOLV 525 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1584 SOLV 526 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1585 SOLV 526 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1586 SOLV 526 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1587 SOLV 527 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1588 SOLV 527 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1589 SOLV 527 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1590 SOLV 528 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1591 SOLV 528 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1592 SOLV 528 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1593 SOLV 529 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1594 SOLV 529 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1595 SOLV 529 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1596 SOLV 530 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1597 SOLV 530 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1598 SOLV 530 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1599 SOLV 531 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1600 SOLV 531 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1601 SOLV 531 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1602 SOLV 532 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1603 SOLV 532 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1604 SOLV 532 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1605 SOLV 533 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1606 SOLV 533 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1607 SOLV 533 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1608 SOLV 534 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1609 SOLV 534 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1610 SOLV 534 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1611 SOLV 535 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1612 SOLV 535 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1613 SOLV 535 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1614 SOLV 536 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1615 SOLV 536 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1616 SOLV 536 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1617 SOLV 537 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1618 SOLV 537 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1619 SOLV 537 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1620 SOLV 538 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1621 SOLV 538 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1622 SOLV 538 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1623 SOLV 539 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1624 SOLV 539 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1625 SOLV 539 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1626 SOLV 540 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1627 SOLV 540 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1628 SOLV 540 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1629 SOLV 541 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1630 SOLV 541 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1631 SOLV 541 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1632 SOLV 542 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1633 SOLV 542 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1634 SOLV 542 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1635 SOLV 543 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1636 SOLV 543 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1637 SOLV 543 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1638 SOLV 544 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1639 SOLV 544 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1640 SOLV 544 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1641 SOLV 545 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1642 SOLV 545 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1643 SOLV 545 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1644 SOLV 546 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1645 SOLV 546 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1646 SOLV 546 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1647 SOLV 547 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1648 SOLV 547 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1649 SOLV 547 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1650 SOLV 548 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1651 SOLV 548 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1652 SOLV 548 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1653 SOLV 549 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1654 SOLV 549 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1655 SOLV 549 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1656 SOLV 550 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1657 SOLV 550 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1658 SOLV 550 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1659 SOLV 551 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1660 SOLV 551 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1661 SOLV 551 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1662 SOLV 552 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1663 SOLV 552 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1664 SOLV 552 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1665 SOLV 553 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1666 SOLV 553 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1667 SOLV 553 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1668 SOLV 554 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1669 SOLV 554 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1670 SOLV 554 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1671 SOLV 555 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1672 SOLV 555 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1673 SOLV 555 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1674 SOLV 556 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1675 SOLV 556 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1676 SOLV 556 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1677 SOLV 557 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1678 SOLV 557 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1679 SOLV 557 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1680 SOLV 558 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1681 SOLV 558 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1682 SOLV 558 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1683 SOLV 559 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1684 SOLV 559 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1685 SOLV 559 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1686 SOLV 560 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1687 SOLV 560 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1688 SOLV 560 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1689 SOLV 561 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1690 SOLV 561 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1691 SOLV 561 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1692 SOLV 562 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1693 SOLV 562 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1694 SOLV 562 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1695 SOLV 563 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1696 SOLV 563 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1697 SOLV 563 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1698 SOLV 564 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1699 SOLV 564 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1700 SOLV 564 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1701 SOLV 565 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1702 SOLV 565 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1703 SOLV 565 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1704 SOLV 566 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1705 SOLV 566 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1706 SOLV 566 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1707 SOLV 567 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1708 SOLV 567 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1709 SOLV 567 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1710 SOLV 568 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1711 SOLV 568 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1712 SOLV 568 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1713 SOLV 569 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1714 SOLV 569 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1715 SOLV 569 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1716 SOLV 570 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1717 SOLV 570 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1718 SOLV 570 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1719 SOLV 571 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1720 SOLV 571 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1721 SOLV 571 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1722 SOLV 572 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1723 SOLV 572 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1724 SOLV 572 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1725 SOLV 573 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1726 SOLV 573 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1727 SOLV 573 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1728 SOLV 574 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1729 SOLV 574 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1730 SOLV 574 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1731 SOLV 575 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1732 SOLV 575 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1733 SOLV 575 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1734 SOLV 576 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1735 SOLV 576 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1736 SOLV 576 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1737 SOLV 577 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1738 SOLV 577 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1739 SOLV 577 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1740 SOLV 578 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1741 SOLV 578 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1742 SOLV 578 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1743 SOLV 579 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1744 SOLV 579 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1745 SOLV 579 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1746 SOLV 580 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1747 SOLV 580 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1748 SOLV 580 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1749 SOLV 581 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1750 SOLV 581 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1751 SOLV 581 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1752 SOLV 582 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1753 SOLV 582 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1754 SOLV 582 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1755 SOLV 583 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1756 SOLV 583 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1757 SOLV 583 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1758 SOLV 584 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1759 SOLV 584 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1760 SOLV 584 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1761 SOLV 585 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1762 SOLV 585 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1763 SOLV 585 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1764 SOLV 586 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1765 SOLV 586 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1766 SOLV 586 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1767 SOLV 587 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1768 SOLV 587 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1769 SOLV 587 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1770 SOLV 588 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1771 SOLV 588 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1772 SOLV 588 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1773 SOLV 589 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1774 SOLV 589 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1775 SOLV 589 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1776 SOLV 590 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1777 SOLV 590 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1778 SOLV 590 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1779 SOLV 591 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1780 SOLV 591 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1781 SOLV 591 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1782 SOLV 592 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1783 SOLV 592 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1784 SOLV 592 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1785 SOLV 593 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1786 SOLV 593 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1787 SOLV 593 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1788 SOLV 594 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1789 SOLV 594 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1790 SOLV 594 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1791 SOLV 595 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1792 SOLV 595 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1793 SOLV 595 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1794 SOLV 596 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1795 SOLV 596 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1796 SOLV 596 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1797 SOLV 597 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1798 SOLV 597 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1799 SOLV 597 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1800 SOLV 598 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1801 SOLV 598 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1802 SOLV 598 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1803 SOLV 599 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1804 SOLV 599 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1805 SOLV 599 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1806 SOLV 600 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1807 SOLV 600 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1808 SOLV 600 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1809 SOLV 601 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1810 SOLV 601 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1811 SOLV 601 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1812 SOLV 602 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1813 SOLV 602 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1814 SOLV 602 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1815 SOLV 603 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1816 SOLV 603 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1817 SOLV 603 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1818 SOLV 604 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1819 SOLV 604 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1820 SOLV 604 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1821 SOLV 605 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1822 SOLV 605 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1823 SOLV 605 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1824 SOLV 606 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1825 SOLV 606 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1826 SOLV 606 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1827 SOLV 607 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1828 SOLV 607 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1829 SOLV 607 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1830 SOLV 608 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1831 SOLV 608 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1832 SOLV 608 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1833 SOLV 609 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1834 SOLV 609 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1835 SOLV 609 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1836 SOLV 610 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1837 SOLV 610 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1838 SOLV 610 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1839 SOLV 611 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1840 SOLV 611 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1841 SOLV 611 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1842 SOLV 612 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1843 SOLV 612 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1844 SOLV 612 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1845 SOLV 613 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1846 SOLV 613 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1847 SOLV 613 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1848 SOLV 614 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1849 SOLV 614 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1850 SOLV 614 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1851 SOLV 615 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1852 SOLV 615 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1853 SOLV 615 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1854 SOLV 616 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1855 SOLV 616 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1856 SOLV 616 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1857 SOLV 617 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1858 SOLV 617 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1859 SOLV 617 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1860 SOLV 618 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1861 SOLV 618 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1862 SOLV 618 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1863 SOLV 619 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1864 SOLV 619 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1865 SOLV 619 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1866 SOLV 620 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1867 SOLV 620 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1868 SOLV 620 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1869 SOLV 621 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1870 SOLV 621 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1871 SOLV 621 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1872 SOLV 622 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1873 SOLV 622 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1874 SOLV 622 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1875 SOLV 623 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1876 SOLV 623 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1877 SOLV 623 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1878 SOLV 624 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1879 SOLV 624 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1880 SOLV 624 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1881 SOLV 625 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1882 SOLV 625 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1883 SOLV 625 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1884 SOLV 626 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1885 SOLV 626 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1886 SOLV 626 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1887 SOLV 627 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1888 SOLV 627 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1889 SOLV 627 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1890 SOLV 628 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1891 SOLV 628 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1892 SOLV 628 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1893 SOLV 629 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1894 SOLV 629 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1895 SOLV 629 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1896 SOLV 630 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1897 SOLV 630 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1898 SOLV 630 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1899 SOLV 631 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1900 SOLV 631 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1901 SOLV 631 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1902 SOLV 632 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1903 SOLV 632 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1904 SOLV 632 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1905 SOLV 633 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1906 SOLV 633 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1907 SOLV 633 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1908 SOLV 634 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1909 SOLV 634 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1910 SOLV 634 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1911 SOLV 635 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1912 SOLV 635 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1913 SOLV 635 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1914 SOLV 636 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1915 SOLV 636 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1916 SOLV 636 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1917 SOLV 637 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1918 SOLV 637 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1919 SOLV 637 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1920 SOLV 638 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1921 SOLV 638 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1922 SOLV 638 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1923 SOLV 639 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1924 SOLV 639 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1925 SOLV 639 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1926 SOLV 640 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1927 SOLV 640 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1928 SOLV 640 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1929 SOLV 641 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1930 SOLV 641 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1931 SOLV 641 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1932 SOLV 642 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1933 SOLV 642 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1934 SOLV 642 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1935 SOLV 643 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1936 SOLV 643 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1937 SOLV 643 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1938 SOLV 644 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1939 SOLV 644 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1940 SOLV 644 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1941 SOLV 645 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1942 SOLV 645 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1943 SOLV 645 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1944 SOLV 646 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1945 SOLV 646 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1946 SOLV 646 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1947 SOLV 647 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1948 SOLV 647 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1949 SOLV 647 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1950 SOLV 648 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1951 SOLV 648 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1952 SOLV 648 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1953 SOLV 649 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1954 SOLV 649 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1955 SOLV 649 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1956 SOLV 650 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1957 SOLV 650 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1958 SOLV 650 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1959 SOLV 651 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1960 SOLV 651 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1961 SOLV 651 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1962 SOLV 652 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1963 SOLV 652 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1964 SOLV 652 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1965 SOLV 653 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1966 SOLV 653 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1967 SOLV 653 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1968 SOLV 654 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1969 SOLV 654 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1970 SOLV 654 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1971 SOLV 655 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1972 SOLV 655 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1973 SOLV 655 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1974 SOLV 656 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1975 SOLV 656 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1976 SOLV 656 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1977 SOLV 657 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1978 SOLV 657 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1979 SOLV 657 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1980 SOLV 658 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1981 SOLV 658 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1982 SOLV 658 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1983 SOLV 659 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1984 SOLV 659 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1985 SOLV 659 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1986 SOLV 660 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1987 SOLV 660 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1988 SOLV 660 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1989 SOLV 661 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1990 SOLV 661 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1991 SOLV 661 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1992 SOLV 662 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1993 SOLV 662 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1994 SOLV 662 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1995 SOLV 663 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1996 SOLV 663 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1997 SOLV 663 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 1998 SOLV 664 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 1999 SOLV 664 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2000 SOLV 664 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2001 SOLV 665 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2002 SOLV 665 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2003 SOLV 665 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2004 SOLV 666 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2005 SOLV 666 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2006 SOLV 666 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2007 SOLV 667 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2008 SOLV 667 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2009 SOLV 667 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2010 SOLV 668 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2011 SOLV 668 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2012 SOLV 668 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2013 SOLV 669 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2014 SOLV 669 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2015 SOLV 669 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2016 SOLV 670 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2017 SOLV 670 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2018 SOLV 670 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2019 SOLV 671 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2020 SOLV 671 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2021 SOLV 671 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2022 SOLV 672 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2023 SOLV 672 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2024 SOLV 672 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2025 SOLV 673 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2026 SOLV 673 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2027 SOLV 673 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2028 SOLV 674 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2029 SOLV 674 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2030 SOLV 674 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2031 SOLV 675 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2032 SOLV 675 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2033 SOLV 675 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2034 SOLV 676 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2035 SOLV 676 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2036 SOLV 676 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2037 SOLV 677 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2038 SOLV 677 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2039 SOLV 677 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2040 SOLV 678 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2041 SOLV 678 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2042 SOLV 678 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2043 SOLV 679 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2044 SOLV 679 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2045 SOLV 679 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2046 SOLV 680 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2047 SOLV 680 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2048 SOLV 680 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2049 SOLV 681 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2050 SOLV 681 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2051 SOLV 681 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2052 SOLV 682 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2053 SOLV 682 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2054 SOLV 682 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2055 SOLV 683 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2056 SOLV 683 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2057 SOLV 683 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2058 SOLV 684 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2059 SOLV 684 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2060 SOLV 684 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2061 SOLV 685 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2062 SOLV 685 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2063 SOLV 685 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2064 SOLV 686 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2065 SOLV 686 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2066 SOLV 686 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2067 SOLV 687 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2068 SOLV 687 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2069 SOLV 687 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2070 SOLV 688 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2071 SOLV 688 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2072 SOLV 688 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2073 SOLV 689 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2074 SOLV 689 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2075 SOLV 689 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2076 SOLV 690 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2077 SOLV 690 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2078 SOLV 690 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2079 SOLV 691 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2080 SOLV 691 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2081 SOLV 691 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2082 SOLV 692 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2083 SOLV 692 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2084 SOLV 692 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2085 SOLV 693 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2086 SOLV 693 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2087 SOLV 693 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2088 SOLV 694 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2089 SOLV 694 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2090 SOLV 694 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2091 SOLV 695 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2092 SOLV 695 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2093 SOLV 695 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2094 SOLV 696 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2095 SOLV 696 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2096 SOLV 696 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2097 SOLV 697 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2098 SOLV 697 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2099 SOLV 697 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2100 SOLV 698 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2101 SOLV 698 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2102 SOLV 698 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2103 SOLV 699 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2104 SOLV 699 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2105 SOLV 699 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2106 SOLV 700 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2107 SOLV 700 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2108 SOLV 700 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2109 SOLV 701 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2110 SOLV 701 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2111 SOLV 701 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2112 SOLV 702 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2113 SOLV 702 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2114 SOLV 702 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2115 SOLV 703 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2116 SOLV 703 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2117 SOLV 703 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2118 SOLV 704 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2119 SOLV 704 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2120 SOLV 704 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2121 SOLV 705 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2122 SOLV 705 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2123 SOLV 705 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2124 SOLV 706 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2125 SOLV 706 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2126 SOLV 706 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2127 SOLV 707 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2128 SOLV 707 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2129 SOLV 707 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2130 SOLV 708 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2131 SOLV 708 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2132 SOLV 708 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2133 SOLV 709 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2134 SOLV 709 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2135 SOLV 709 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2136 SOLV 710 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2137 SOLV 710 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2138 SOLV 710 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2139 SOLV 711 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2140 SOLV 711 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2141 SOLV 711 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2142 SOLV 712 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2143 SOLV 712 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2144 SOLV 712 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2145 SOLV 713 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2146 SOLV 713 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2147 SOLV 713 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2148 SOLV 714 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2149 SOLV 714 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2150 SOLV 714 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2151 SOLV 715 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2152 SOLV 715 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2153 SOLV 715 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2154 SOLV 716 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2155 SOLV 716 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2156 SOLV 716 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2157 SOLV 717 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2158 SOLV 717 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2159 SOLV 717 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2160 SOLV 718 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2161 SOLV 718 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2162 SOLV 718 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2163 SOLV 719 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2164 SOLV 719 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2165 SOLV 719 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2166 SOLV 720 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2167 SOLV 720 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2168 SOLV 720 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2169 SOLV 721 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2170 SOLV 721 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2171 SOLV 721 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2172 SOLV 722 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2173 SOLV 722 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2174 SOLV 722 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2175 SOLV 723 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2176 SOLV 723 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2177 SOLV 723 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2178 SOLV 724 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2179 SOLV 724 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2180 SOLV 724 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2181 SOLV 725 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2182 SOLV 725 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2183 SOLV 725 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2184 SOLV 726 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2185 SOLV 726 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2186 SOLV 726 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2187 SOLV 727 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2188 SOLV 727 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2189 SOLV 727 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2190 SOLV 728 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2191 SOLV 728 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2192 SOLV 728 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2193 SOLV 729 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2194 SOLV 729 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2195 SOLV 729 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2196 SOLV 730 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2197 SOLV 730 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2198 SOLV 730 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2199 SOLV 731 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2200 SOLV 731 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2201 SOLV 731 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2202 SOLV 732 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2203 SOLV 732 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2204 SOLV 732 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2205 SOLV 733 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2206 SOLV 733 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2207 SOLV 733 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2208 SOLV 734 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2209 SOLV 734 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2210 SOLV 734 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2211 SOLV 735 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2212 SOLV 735 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2213 SOLV 735 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2214 SOLV 736 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2215 SOLV 736 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2216 SOLV 736 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2217 SOLV 737 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2218 SOLV 737 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2219 SOLV 737 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2220 SOLV 738 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2221 SOLV 738 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2222 SOLV 738 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2223 SOLV 739 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2224 SOLV 739 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2225 SOLV 739 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2226 SOLV 740 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2227 SOLV 740 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2228 SOLV 740 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2229 SOLV 741 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2230 SOLV 741 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2231 SOLV 741 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2232 SOLV 742 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2233 SOLV 742 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2234 SOLV 742 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2235 SOLV 743 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2236 SOLV 743 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2237 SOLV 743 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2238 SOLV 744 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2239 SOLV 744 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2240 SOLV 744 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2241 SOLV 745 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2242 SOLV 745 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2243 SOLV 745 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2244 SOLV 746 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2245 SOLV 746 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2246 SOLV 746 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2247 SOLV 747 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2248 SOLV 747 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2249 SOLV 747 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2250 SOLV 748 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2251 SOLV 748 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2252 SOLV 748 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2253 SOLV 749 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2254 SOLV 749 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2255 SOLV 749 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2256 SOLV 750 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2257 SOLV 750 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2258 SOLV 750 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2259 SOLV 751 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2260 SOLV 751 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2261 SOLV 751 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2262 SOLV 752 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2263 SOLV 752 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2264 SOLV 752 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2265 SOLV 753 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2266 SOLV 753 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2267 SOLV 753 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2268 SOLV 754 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2269 SOLV 754 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2270 SOLV 754 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2271 SOLV 755 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2272 SOLV 755 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2273 SOLV 755 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2274 SOLV 756 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2275 SOLV 756 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2276 SOLV 756 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2277 SOLV 757 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2278 SOLV 757 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2279 SOLV 757 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2280 SOLV 758 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2281 SOLV 758 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2282 SOLV 758 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2283 SOLV 759 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2284 SOLV 759 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2285 SOLV 759 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2286 SOLV 760 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2287 SOLV 760 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2288 SOLV 760 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2289 SOLV 761 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2290 SOLV 761 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2291 SOLV 761 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2292 SOLV 762 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2293 SOLV 762 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2294 SOLV 762 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2295 SOLV 763 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2296 SOLV 763 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2297 SOLV 763 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2298 SOLV 764 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2299 SOLV 764 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2300 SOLV 764 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2301 SOLV 765 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2302 SOLV 765 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2303 SOLV 765 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2304 SOLV 766 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2305 SOLV 766 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2306 SOLV 766 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2307 SOLV 767 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2308 SOLV 767 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2309 SOLV 767 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2310 SOLV 768 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2311 SOLV 768 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2312 SOLV 768 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2313 SOLV 769 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2314 SOLV 769 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2315 SOLV 769 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2316 SOLV 770 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2317 SOLV 770 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2318 SOLV 770 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2319 SOLV 771 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2320 SOLV 771 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2321 SOLV 771 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2322 SOLV 772 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2323 SOLV 772 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2324 SOLV 772 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2325 SOLV 773 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2326 SOLV 773 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2327 SOLV 773 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2328 SOLV 774 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2329 SOLV 774 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2330 SOLV 774 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2331 SOLV 775 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2332 SOLV 775 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2333 SOLV 775 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2334 SOLV 776 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2335 SOLV 776 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2336 SOLV 776 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2337 SOLV 777 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2338 SOLV 777 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2339 SOLV 777 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2340 SOLV 778 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2341 SOLV 778 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2342 SOLV 778 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2343 SOLV 779 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2344 SOLV 779 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2345 SOLV 779 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2346 SOLV 780 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2347 SOLV 780 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2348 SOLV 780 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2349 SOLV 781 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2350 SOLV 781 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2351 SOLV 781 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2352 SOLV 782 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2353 SOLV 782 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2354 SOLV 782 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2355 SOLV 783 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2356 SOLV 783 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2357 SOLV 783 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2358 SOLV 784 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2359 SOLV 784 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2360 SOLV 784 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2361 SOLV 785 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2362 SOLV 785 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2363 SOLV 785 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2364 SOLV 786 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2365 SOLV 786 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2366 SOLV 786 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2367 SOLV 787 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2368 SOLV 787 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2369 SOLV 787 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2370 SOLV 788 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2371 SOLV 788 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2372 SOLV 788 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2373 SOLV 789 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2374 SOLV 789 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2375 SOLV 789 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2376 SOLV 790 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2377 SOLV 790 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2378 SOLV 790 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2379 SOLV 791 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2380 SOLV 791 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2381 SOLV 791 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2382 SOLV 792 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2383 SOLV 792 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2384 SOLV 792 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2385 SOLV 793 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2386 SOLV 793 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2387 SOLV 793 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2388 SOLV 794 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2389 SOLV 794 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2390 SOLV 794 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2391 SOLV 795 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2392 SOLV 795 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2393 SOLV 795 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2394 SOLV 796 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2395 SOLV 796 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2396 SOLV 796 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2397 SOLV 797 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2398 SOLV 797 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2399 SOLV 797 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2400 SOLV 798 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2401 SOLV 798 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2402 SOLV 798 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2403 SOLV 799 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2404 SOLV 799 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2405 SOLV 799 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2406 SOLV 800 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2407 SOLV 800 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2408 SOLV 800 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2409 SOLV 801 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2410 SOLV 801 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2411 SOLV 801 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2412 SOLV 802 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2413 SOLV 802 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2414 SOLV 802 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2415 SOLV 803 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2416 SOLV 803 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2417 SOLV 803 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2418 SOLV 804 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2419 SOLV 804 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2420 SOLV 804 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2421 SOLV 805 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2422 SOLV 805 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2423 SOLV 805 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2424 SOLV 806 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2425 SOLV 806 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2426 SOLV 806 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2427 SOLV 807 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2428 SOLV 807 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2429 SOLV 807 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2430 SOLV 808 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2431 SOLV 808 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2432 SOLV 808 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2433 SOLV 809 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2434 SOLV 809 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2435 SOLV 809 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2436 SOLV 810 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2437 SOLV 810 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2438 SOLV 810 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2439 SOLV 811 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2440 SOLV 811 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2441 SOLV 811 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2442 SOLV 812 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2443 SOLV 812 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2444 SOLV 812 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2445 SOLV 813 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2446 SOLV 813 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2447 SOLV 813 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2448 SOLV 814 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2449 SOLV 814 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2450 SOLV 814 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2451 SOLV 815 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2452 SOLV 815 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2453 SOLV 815 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2454 SOLV 816 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2455 SOLV 816 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2456 SOLV 816 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2457 SOLV 817 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2458 SOLV 817 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2459 SOLV 817 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2460 SOLV 818 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2461 SOLV 818 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2462 SOLV 818 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2463 SOLV 819 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2464 SOLV 819 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2465 SOLV 819 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2466 SOLV 820 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2467 SOLV 820 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2468 SOLV 820 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2469 SOLV 821 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2470 SOLV 821 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2471 SOLV 821 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2472 SOLV 822 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2473 SOLV 822 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2474 SOLV 822 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2475 SOLV 823 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2476 SOLV 823 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2477 SOLV 823 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2478 SOLV 824 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2479 SOLV 824 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2480 SOLV 824 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2481 SOLV 825 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2482 SOLV 825 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2483 SOLV 825 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2484 SOLV 826 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2485 SOLV 826 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2486 SOLV 826 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2487 SOLV 827 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2488 SOLV 827 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2489 SOLV 827 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2490 SOLV 828 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2491 SOLV 828 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2492 SOLV 828 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2493 SOLV 829 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2494 SOLV 829 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2495 SOLV 829 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2496 SOLV 830 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2497 SOLV 830 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2498 SOLV 830 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2499 SOLV 831 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2500 SOLV 831 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2501 SOLV 831 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2502 SOLV 832 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2503 SOLV 832 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2504 SOLV 832 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2505 SOLV 833 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2506 SOLV 833 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2507 SOLV 833 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2508 SOLV 834 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2509 SOLV 834 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2510 SOLV 834 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2511 SOLV 835 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2512 SOLV 835 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2513 SOLV 835 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2514 SOLV 836 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2515 SOLV 836 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2516 SOLV 836 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2517 SOLV 837 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2518 SOLV 837 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2519 SOLV 837 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2520 SOLV 838 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2521 SOLV 838 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2522 SOLV 838 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2523 SOLV 839 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2524 SOLV 839 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2525 SOLV 839 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2526 SOLV 840 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2527 SOLV 840 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2528 SOLV 840 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2529 SOLV 841 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2530 SOLV 841 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2531 SOLV 841 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2532 SOLV 842 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2533 SOLV 842 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2534 SOLV 842 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2535 SOLV 843 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2536 SOLV 843 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2537 SOLV 843 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2538 SOLV 844 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2539 SOLV 844 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2540 SOLV 844 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2541 SOLV 845 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2542 SOLV 845 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2543 SOLV 845 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2544 SOLV 846 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2545 SOLV 846 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2546 SOLV 846 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2547 SOLV 847 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2548 SOLV 847 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2549 SOLV 847 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2550 SOLV 848 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2551 SOLV 848 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2552 SOLV 848 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2553 SOLV 849 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2554 SOLV 849 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2555 SOLV 849 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2556 SOLV 850 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 - 2557 SOLV 850 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - 2558 SOLV 850 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 - - 2557 !NBOND: bonds - 1 5 1 2 1 3 1 4 - 5 6 5 7 5 8 9 10 - 9 11 10 11 12 13 12 14 - 13 14 15 16 15 17 16 17 - 18 19 18 20 19 20 21 22 - 21 23 22 23 24 25 24 26 - 25 26 27 28 27 29 28 29 - 30 31 30 32 31 32 33 34 - 33 35 34 35 36 37 36 38 - 37 38 39 40 39 41 40 41 - 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2545 2546 2547 2548 2547 2549 2548 2549 - 2550 2551 2550 2552 2551 2552 2553 2554 - 2553 2555 2554 2555 2556 2557 2556 2558 - 2557 2558 - - 862 !NTHETA: angles - 2 1 3 2 1 4 2 1 5 - 3 1 4 3 1 5 4 1 5 - 1 5 6 1 5 7 1 5 8 - 6 5 7 6 5 8 7 5 8 - 10 9 11 13 12 14 16 15 17 - 19 18 20 22 21 23 25 24 26 - 28 27 29 31 30 32 34 33 35 - 37 36 38 40 39 41 43 42 44 - 46 45 47 49 48 50 52 51 53 - 55 54 56 58 57 59 61 60 62 - 64 63 65 67 66 68 70 69 71 - 73 72 74 76 75 77 79 78 80 - 82 81 83 85 84 86 88 87 89 - 91 90 92 94 93 95 97 96 98 - 100 99 101 103 102 104 106 105 107 - 109 108 110 112 111 113 115 114 116 - 118 117 119 121 120 122 124 123 125 - 127 126 128 130 129 131 133 132 134 - 136 135 137 139 138 140 142 141 143 - 145 144 146 148 147 149 151 150 152 - 154 153 155 157 156 158 160 159 161 - 163 162 164 166 165 167 169 168 170 - 172 171 173 175 174 176 178 177 179 - 181 180 182 184 183 185 187 186 188 - 190 189 191 193 192 194 196 195 197 - 199 198 200 202 201 203 205 204 206 - 208 207 209 211 210 212 214 213 215 - 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2341 2340 2342 2344 2343 2345 2347 2346 2348 - 2350 2349 2351 2353 2352 2354 2356 2355 2357 - 2359 2358 2360 2362 2361 2363 2365 2364 2366 - 2368 2367 2369 2371 2370 2372 2374 2373 2375 - 2377 2376 2378 2380 2379 2381 2383 2382 2384 - 2386 2385 2387 2389 2388 2390 2392 2391 2393 - 2395 2394 2396 2398 2397 2399 2401 2400 2402 - 2404 2403 2405 2407 2406 2408 2410 2409 2411 - 2413 2412 2414 2416 2415 2417 2419 2418 2420 - 2422 2421 2423 2425 2424 2426 2428 2427 2429 - 2431 2430 2432 2434 2433 2435 2437 2436 2438 - 2440 2439 2441 2443 2442 2444 2446 2445 2447 - 2449 2448 2450 2452 2451 2453 2455 2454 2456 - 2458 2457 2459 2461 2460 2462 2464 2463 2465 - 2467 2466 2468 2470 2469 2471 2473 2472 2474 - 2476 2475 2477 2479 2478 2480 2482 2481 2483 - 2485 2484 2486 2488 2487 2489 2491 2490 2492 - 2494 2493 2495 2497 2496 2498 2500 2499 2501 - 2503 2502 2504 2506 2505 2507 2509 2508 2510 - 2512 2511 2513 2515 2514 2516 2518 2517 2519 - 2521 2520 2522 2524 2523 2525 2527 2526 2528 - 2530 2529 2531 2533 2532 2534 2536 2535 2537 - 2539 2538 2540 2542 2541 2543 2545 2544 2546 - 2548 2547 2549 2551 2550 2552 2554 2553 2555 - 2557 2556 2558 - - 9 !NPHI: dihedrals - 2 1 5 6 2 1 5 7 - 2 1 5 8 3 1 5 6 - 3 1 5 7 3 1 5 8 - 4 1 5 6 4 1 5 7 - 4 1 5 8 - - 0 !NIMPHI: impropers - - - 1700 !NDON: donors - 9 10 9 11 12 13 12 14 - 15 16 15 17 18 19 18 20 - 21 22 21 23 24 25 24 26 - 27 28 27 29 30 31 30 32 - 33 34 33 35 36 37 36 38 - 39 40 39 41 42 43 42 44 - 45 46 45 47 48 49 48 50 - 51 52 51 53 54 55 54 56 - 57 58 57 59 60 61 60 62 - 63 64 63 65 66 67 66 68 - 69 70 69 71 72 73 72 74 - 75 76 75 77 78 79 78 80 - 81 82 81 83 84 85 84 86 - 87 88 87 89 90 91 90 92 - 93 94 93 95 96 97 96 98 - 99 100 99 101 102 103 102 104 - 105 106 105 107 108 109 108 110 - 111 112 111 113 114 115 114 116 - 117 118 117 119 120 121 120 122 - 123 124 123 125 126 127 126 128 - 129 130 129 131 132 133 132 134 - 135 136 135 137 138 139 138 140 - 141 142 141 143 144 145 144 146 - 147 148 147 149 150 151 150 152 - 153 154 153 155 156 157 156 158 - 159 160 159 161 162 163 162 164 - 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1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 - - 0 0 !NUMLP NUMLPH - - 0 !NCRTERM: cross-terms - diff --git a/transformato/tests/config/toluene-methane-rsfe.yaml b/transformato/tests/config/toluene-methane-rsfe.yaml deleted file mode 100644 index d34eddab..00000000 --- a/transformato/tests/config/toluene-methane-rsfe.yaml +++ /dev/null @@ -1,57 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "toluene" - tlc: "unl" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - - structure2: - name: "methane" - tlc: "LIG" - vacuum: - dirname: "vacuum" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_vacuum" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_charmm2omm" - crd_file_name: "step3_charmm2omm" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - -################ -simulation: - ################ - parameters: - nstep: 100_000 - nstdcd: 250 - nstout: 1_000 - cons: None - dt: 0.001 - switch: "vfswitch" - mini_nstep: 1000 - GPU: True - free-energy-type: "rsfe" -################ -solvation: - ################ - steps_for_equilibration: 1000 diff --git a/transformato/tests/config/tyk2-ejm_45_ejm_42.yaml b/transformato/tests/config/tyk2-ejm_45_ejm_42.yaml deleted file mode 100644 index 076cb9f7..00000000 --- a/transformato/tests/config/tyk2-ejm_45_ejm_42.yaml +++ /dev/null @@ -1,58 +0,0 @@ ---- -################ -system: - ################ - structure1: - name: "tyk2-ejm_45" - tlc: "UNK" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - complex: - dirname: "complex" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_complex" - - structure2: - name: "tyk2-ejm_42" - tlc: "UNK" - waterbox: - dirname: "waterbox" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_waterbox" - complex: - dirname: "complex" - psf_file_name: "step3_input" - crd_file_name: "step3_input" - rst_file_name: "step4_equilibration" - simulation_parameter: "step5_production.inp" - intermediate-filename: "lig_in_complex" - -################ -simulation: - ################ - parameters: - nstep: 1250000 - nstdcd: 250 - nstout: 1000 - cons: HBonds - dt: 0.004 - mini_nstep: 5000 - - GPU: OpenCL - - free-energy-type: "rbfe" -################ -solvation: - ################ - steps_for_equilibration: 10000 From 93daacc4eb07457c694bd71b14d201ef0493081d Mon Sep 17 00:00:00 2001 From: JohannesKarwou Date: Fri, 12 Jan 2024 10:49:40 +0100 Subject: [PATCH 11/12] further cleaning --- CODE_OF_CONDUCT.md | 77 ------------------- transformato/tests/paths.py | 7 -- transformato/tests/test_absolute.py | 3 +- .../tests/test_alchemical_path_generation.py | 2 +- transformato/tests/test_charmm.py | 2 +- .../tests/test_free_energy_calculation.py | 3 +- transformato/tests/test_misc.py | 3 +- transformato/tests/test_mutation.py | 5 +- transformato/tests/test_postprocessing.py | 8 +- transformato/tests/test_run_production.py | 4 +- transformato/tests/test_system_setup.py | 12 +-- transformato/utils.py | 21 ++--- 12 files changed, 18 insertions(+), 129 deletions(-) delete mode 100644 CODE_OF_CONDUCT.md delete mode 100644 transformato/tests/paths.py diff --git a/CODE_OF_CONDUCT.md b/CODE_OF_CONDUCT.md deleted file mode 100644 index 58bca956..00000000 --- a/CODE_OF_CONDUCT.md +++ /dev/null @@ -1,77 +0,0 @@ -# Contributor Covenant Code of Conduct - -## Our Pledge - -In the interest of fostering an open and welcoming environment, we as -contributors and maintainers pledge to making participation in our project and -our community a harassment-free experience for everyone, regardless of age, -body size, disability, ethnicity, gender identity and expression, level of -experience, nationality, personal appearance, race, religion, or sexual -identity and orientation. - -## Our Standards - -Examples of behavior that contributes to creating a positive environment include: - -* Using welcoming and inclusive language -* Being respectful of differing viewpoints and experiences -* Gracefully accepting constructive criticism -* Focusing on what is best for the community -* Showing empathy towards other community members - -Examples of unacceptable behavior by participants include: - -* The use of sexualized language or imagery and unwelcome sexual attention or advances -* Trolling, insulting/derogatory comments, and personal or political attacks -* Public or private harassment -* Publishing others' private information, such as a physical or electronic address, without explicit permission -* Other conduct which could reasonably be considered inappropriate in a professional setting - -## Our Responsibilities - -Project maintainers are responsible for clarifying the standards of acceptable -behavior and are expected to take appropriate and fair corrective action in -response to any instances of unacceptable behavior. - -Project maintainers have the right and responsibility to remove, edit, or -reject comments, commits, code, wiki edits, issues, and other contributions -that are not aligned to this Code of Conduct, or to ban temporarily or -permanently any contributor for other behaviors that they deem inappropriate, -threatening, offensive, or harmful. - -Moreover, project maintainers will strive to offer feedback and advice to -ensure quality and consistency of contributions to the code. Contributions -from outside the group of project maintainers are strongly welcomed but the -final decision as to whether commits are merged into the codebase rests with -the team of project maintainers. - -## Scope - -This Code of Conduct applies both within project spaces and in public spaces -when an individual is representing the project or its community. Examples of -representing a project or community include using an official project e-mail -address, posting via an official social media account, or acting as an -appointed representative at an online or offline event. Representation of a -project may be further defined and clarified by project maintainers. - -## Enforcement - -Instances of abusive, harassing, or otherwise unacceptable behavior may be -reported by contacting the project team at 'marcus.wieder@gmail.com'. The project team will -review and investigate all complaints, and will respond in a way that it deems -appropriate to the circumstances. The project team is obligated to maintain -confidentiality with regard to the reporter of an incident. Further details of -specific enforcement policies may be posted separately. - -Project maintainers who do not follow or enforce the Code of Conduct in good -faith may face temporary or permanent repercussions as determined by other -members of the project's leadership. - -## Attribution - -This Code of Conduct is adapted from the [Contributor Covenant][homepage], -version 1.4, available at -[http://contributor-covenant.org/version/1/4][version] - -[homepage]: http://contributor-covenant.org -[version]: http://contributor-covenant.org/version/1/4/ diff --git a/transformato/tests/paths.py b/transformato/tests/paths.py deleted file mode 100644 index 51adc1cb..00000000 --- a/transformato/tests/paths.py +++ /dev/null @@ -1,7 +0,0 @@ -import os - - -def get_test_output_dir(): - f = "/tmp/tf-tests" - os.makedirs(f, exist_ok=True) - return f diff --git a/transformato/tests/test_absolute.py b/transformato/tests/test_absolute.py index 1f3186d7..1dfae9c1 100644 --- a/transformato/tests/test_absolute.py +++ b/transformato/tests/test_absolute.py @@ -4,9 +4,8 @@ IntermediateStateFactory, ) -from transformato.utils import run_simulation, postprocessing +from transformato.utils import run_simulation, postprocessing, get_test_output_dir from transformato.mutate import ProposeMutationRoute, perform_mutations -from transformato.tests.paths import get_test_output_dir from transformato_testsystems.testsystems import get_testsystems_dir from random import randint diff --git a/transformato/tests/test_alchemical_path_generation.py b/transformato/tests/test_alchemical_path_generation.py index 24c86395..f130f602 100644 --- a/transformato/tests/test_alchemical_path_generation.py +++ b/transformato/tests/test_alchemical_path_generation.py @@ -18,7 +18,7 @@ load_config_yaml, ) from transformato.mutate import perform_mutations -from transformato.tests.paths import get_test_output_dir +from transformato.utils import get_test_output_dir from transformato_testsystems.testsystems import get_testsystems_dir warnings.filterwarnings("ignore", module="parmed") diff --git a/transformato/tests/test_charmm.py b/transformato/tests/test_charmm.py index bd0aaf1f..d2466634 100644 --- a/transformato/tests/test_charmm.py +++ b/transformato/tests/test_charmm.py @@ -2,7 +2,7 @@ import pytest import warnings -from transformato.tests.paths import get_test_output_dir +from transformato.utils import get_test_output_dir from transformato_testsystems.testsystems import get_testsystems_dir warnings.filterwarnings("ignore", module="parmed") diff --git a/transformato/tests/test_free_energy_calculation.py b/transformato/tests/test_free_energy_calculation.py index b58b055a..8a62f191 100644 --- a/transformato/tests/test_free_energy_calculation.py +++ b/transformato/tests/test_free_energy_calculation.py @@ -11,8 +11,7 @@ SystemStructure, load_config_yaml, ) -from transformato.tests.paths import get_test_output_dir -from transformato.utils import postprocessing, run_simulation +from transformato.utils import postprocessing, run_simulation, get_test_output_dir from transformato.mutate import perform_mutations from transformato_testsystems.testsystems import get_testsystems_dir diff --git a/transformato/tests/test_misc.py b/transformato/tests/test_misc.py index 73ce7a9c..6d89cf1e 100644 --- a/transformato/tests/test_misc.py +++ b/transformato/tests/test_misc.py @@ -5,9 +5,8 @@ from openmm import unit import numpy as np import mdtraj as md -from transformato.utils import load_config_yaml +from transformato.utils import load_config_yaml, get_test_output_dir from transformato.analysis import return_reduced_potential -from transformato.tests.paths import get_test_output_dir from transformato_testsystems.testsystems import ( get_testsystems_dir, get_output_files_2oj9_tautomer_pair, diff --git a/transformato/tests/test_mutation.py b/transformato/tests/test_mutation.py index 493e9342..59145d0b 100644 --- a/transformato/tests/test_mutation.py +++ b/transformato/tests/test_mutation.py @@ -20,11 +20,10 @@ from transformato import ( IntermediateStateFactory, ProposeMutationRoute, - SystemStructure, - load_config_yaml, + SystemStructure ) -from transformato.tests.paths import get_test_output_dir +from transformato.utils import get_test_output_dir, load_config_yaml from transformato_testsystems.testsystems import ( get_testsystems_dir, get_output_files_2oj9_tautomer_pair, diff --git a/transformato/tests/test_postprocessing.py b/transformato/tests/test_postprocessing.py index aa148059..8f906578 100644 --- a/transformato/tests/test_postprocessing.py +++ b/transformato/tests/test_postprocessing.py @@ -6,18 +6,14 @@ import numpy as np import pytest import logging -from transformato.utils import postprocessing +from transformato.utils import postprocessing, load_config_yaml, get_test_output_dir -# read in specific topology with parameters -from transformato import ( - load_config_yaml, -) from transformato_testsystems.testsystems import ( get_output_files_2oj9_tautomer_pair, get_output_files_acetylaceton_tautomer_pair, get_output_files_toluene_methane_pair, ) -from transformato.tests.paths import get_test_output_dir + from transformato_testsystems.testsystems import get_testsystems_dir diff --git a/transformato/tests/test_run_production.py b/transformato/tests/test_run_production.py index 2bc4ce5b..77e1ab27 100644 --- a/transformato/tests/test_run_production.py +++ b/transformato/tests/test_run_production.py @@ -7,9 +7,7 @@ import pytest import shutil -from transformato import load_config_yaml -from transformato.tests.paths import get_test_output_dir -from transformato.utils import run_simulation +from transformato.utils import run_simulation, get_test_output_dir, load_config_yaml from transformato.helper_functions import change_platform_to_test_platform from transformato_testsystems.testsystems import get_testsystems_dir diff --git a/transformato/tests/test_system_setup.py b/transformato/tests/test_system_setup.py index c476d97b..2154d8af 100644 --- a/transformato/tests/test_system_setup.py +++ b/transformato/tests/test_system_setup.py @@ -11,17 +11,9 @@ import parmed as pm import pytest -# read in specific topology with parameters -# read in specific topology with parameters -from transformato import ( - SystemStructure, - IntermediateStateFactory, - ProposeMutationRoute, - load_config_yaml, - psf_correction, -) +from transformato import SystemStructure, IntermediateStateFactory, ProposeMutationRoute from transformato.mutate import perform_mutations -from transformato.tests.paths import get_test_output_dir +from transformato.utils import get_test_output_dir, psf_correction, load_config_yaml from transformato_testsystems.testsystems import get_testsystems_dir warnings.filterwarnings("ignore", module="parmed") diff --git a/transformato/utils.py b/transformato/utils.py index 98a9b61b..a436cbfb 100644 --- a/transformato/utils.py +++ b/transformato/utils.py @@ -121,6 +121,12 @@ def get_toppar_dir(): return os.path.abspath(os.path.join(os.path.dirname(__file__), "toppar")) +def get_test_output_dir(): + f = "/tmp/tf-tests" + os.makedirs(f, exist_ok=True) + return f + + def map_lj_mutations_to_atom_idx(lj_mutations: list) -> dict: """ map_lj_mutations_to_atom_idx @@ -143,21 +149,6 @@ def map_lj_mutations_to_atom_idx(lj_mutations: list) -> dict: return d -def print_mutations(mutation: dict): - # TODO: this needs to be finished! - if "charge" in mutation.keys(): - for charge_mutation in mutation["charge"]: - print("Charge mutation") - print(f"Atoms to be mutated: {charge_mutation.atoms_to_be_mutated}") - if "hydrogen-lj" in mutation.keys(): - print("Hydrogen LJ mutation") - print(f"Atoms to be mutated: {charge_mutation.atoms_to_be_mutated}") - print(f"LJ mutation to default:") - - if "transform" in mutation.keys(): - pass - - def load_config_yaml(config, input_dir, output_dir) -> dict: with open(f"{config}", "r") as stream: try: From 858d75ba7d1a2cdd886dd4a8cfec5d8a71f170b9 Mon Sep 17 00:00:00 2001 From: Lint Action Date: Fri, 12 Jan 2024 09:50:09 +0000 Subject: [PATCH 12/12] Fix code style issues with Black --- transformato/tests/test_mutation.py | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/transformato/tests/test_mutation.py b/transformato/tests/test_mutation.py index 59145d0b..9321ca40 100644 --- a/transformato/tests/test_mutation.py +++ b/transformato/tests/test_mutation.py @@ -17,11 +17,7 @@ # read in specific topology with parameters from parmed.charmm.parameters import CharmmParameterSet -from transformato import ( - IntermediateStateFactory, - ProposeMutationRoute, - SystemStructure -) +from transformato import IntermediateStateFactory, ProposeMutationRoute, SystemStructure from transformato.utils import get_test_output_dir, load_config_yaml from transformato_testsystems.testsystems import (