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/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. 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) diff --git a/figures/bitmap.png b/figures/bitmap.png deleted file mode 100644 index ff443cf8..00000000 Binary files a/figures/bitmap.png and /dev/null differ diff --git a/figures/drawing-1.png b/figures/drawing-1.png deleted file mode 100644 index 9e47b0f1..00000000 Binary files a/figures/drawing-1.png and /dev/null differ diff --git a/figures/drawing-1.svg b/figures/drawing-1.svg deleted file mode 100644 index c538547b..00000000 --- a/figures/drawing-1.svg +++ /dev/null @@ -1,419 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - image/svg+xml - - - - - - - - - mol1 - mol2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ddG(cc1,cc2)=0 - cc1 - cc1 - cc2 - cc2 - cc2 - - diff --git a/figures/drawing.png b/figures/drawing.png deleted file mode 100644 index 023d8d92..00000000 Binary files a/figures/drawing.png and /dev/null differ diff --git a/figures/drawing.svg b/figures/drawing.svg deleted file mode 100644 index 52ffce7a..00000000 --- a/figures/drawing.svg +++ /dev/null @@ -1,671 +0,0 @@ - - - - - - - - - - image/svg+xml - - - - - - - - - mol1 - mol2 - - - - - - - - - - - - - - - - - - - - - - - - - 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() 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) 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 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 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 - 42 43 42 44 43 44 45 46 - 45 47 46 47 48 49 48 50 - 49 50 51 52 51 53 52 53 - 54 55 54 56 55 56 57 58 - 57 59 58 59 60 61 60 62 - 61 62 63 64 63 65 64 65 - 66 67 66 68 67 68 69 70 - 69 71 70 71 72 73 72 74 - 73 74 75 76 75 77 76 77 - 78 79 78 80 79 80 81 82 - 81 83 82 83 84 85 84 86 - 85 86 87 88 87 89 88 89 - 90 91 90 92 91 92 93 94 - 93 95 94 95 96 97 96 98 - 97 98 99 100 99 101 100 101 - 102 103 102 104 103 104 105 106 - 105 107 106 107 108 109 108 110 - 109 110 111 112 111 113 112 113 - 114 115 114 116 115 116 117 118 - 117 119 118 119 120 121 120 122 - 121 122 123 124 123 125 124 125 - 126 127 126 128 127 128 129 130 - 129 131 130 131 132 133 132 134 - 133 134 135 136 135 137 136 137 - 138 139 138 140 139 140 141 142 - 141 143 142 143 144 145 144 146 - 145 146 147 148 147 149 148 149 - 150 151 150 152 151 152 153 154 - 153 155 154 155 156 157 156 158 - 157 158 159 160 159 161 160 161 - 162 163 162 164 163 164 165 166 - 165 167 166 167 168 169 168 170 - 169 170 171 172 171 173 172 173 - 174 175 174 176 175 176 177 178 - 177 179 178 179 180 181 180 182 - 181 182 183 184 183 185 184 185 - 186 187 186 188 187 188 189 190 - 189 191 190 191 192 193 192 194 - 193 194 195 196 195 197 196 197 - 198 199 198 200 199 200 201 202 - 201 203 202 203 204 205 204 206 - 205 206 207 208 207 209 208 209 - 210 211 210 212 211 212 213 214 - 213 215 214 215 216 217 216 218 - 217 218 219 220 219 221 220 221 - 222 223 222 224 223 224 225 226 - 225 227 226 227 228 229 228 230 - 229 230 231 232 231 233 232 233 - 234 235 234 236 235 236 237 238 - 237 239 238 239 240 241 240 242 - 241 242 243 244 243 245 244 245 - 246 247 246 248 247 248 249 250 - 249 251 250 251 252 253 252 254 - 253 254 255 256 255 257 256 257 - 258 259 258 260 259 260 261 262 - 261 263 262 263 264 265 264 266 - 265 266 267 268 267 269 268 269 - 270 271 270 272 271 272 273 274 - 273 275 274 275 276 277 276 278 - 277 278 279 280 279 281 280 281 - 282 283 282 284 283 284 285 286 - 285 287 286 287 288 289 288 290 - 289 290 291 292 291 293 292 293 - 294 295 294 296 295 296 297 298 - 297 299 298 299 300 301 300 302 - 301 302 303 304 303 305 304 305 - 306 307 306 308 307 308 309 310 - 309 311 310 311 312 313 312 314 - 313 314 315 316 315 317 316 317 - 318 319 318 320 319 320 321 322 - 321 323 322 323 324 325 324 326 - 325 326 327 328 327 329 328 329 - 330 331 330 332 331 332 333 334 - 333 335 334 335 336 337 336 338 - 337 338 339 340 339 341 340 341 - 342 343 342 344 343 344 345 346 - 345 347 346 347 348 349 348 350 - 349 350 351 352 351 353 352 353 - 354 355 354 356 355 356 357 358 - 357 359 358 359 360 361 360 362 - 361 362 363 364 363 365 364 365 - 366 367 366 368 367 368 369 370 - 369 371 370 371 372 373 372 374 - 373 374 375 376 375 377 376 377 - 378 379 378 380 379 380 381 382 - 381 383 382 383 384 385 384 386 - 385 386 387 388 387 389 388 389 - 390 391 390 392 391 392 393 394 - 393 395 394 395 396 397 396 398 - 397 398 399 400 399 401 400 401 - 402 403 402 404 403 404 405 406 - 405 407 406 407 408 409 408 410 - 409 410 411 412 411 413 412 413 - 414 415 414 416 415 416 417 418 - 417 419 418 419 420 421 420 422 - 421 422 423 424 423 425 424 425 - 426 427 426 428 427 428 429 430 - 429 431 430 431 432 433 432 434 - 433 434 435 436 435 437 436 437 - 438 439 438 440 439 440 441 442 - 441 443 442 443 444 445 444 446 - 445 446 447 448 447 449 448 449 - 450 451 450 452 451 452 453 454 - 453 455 454 455 456 457 456 458 - 457 458 459 460 459 461 460 461 - 462 463 462 464 463 464 465 466 - 465 467 466 467 468 469 468 470 - 469 470 471 472 471 473 472 473 - 474 475 474 476 475 476 477 478 - 477 479 478 479 480 481 480 482 - 481 482 483 484 483 485 484 485 - 486 487 486 488 487 488 489 490 - 489 491 490 491 492 493 492 494 - 493 494 495 496 495 497 496 497 - 498 499 498 500 499 500 501 502 - 501 503 502 503 504 505 504 506 - 505 506 507 508 507 509 508 509 - 510 511 510 512 511 512 513 514 - 513 515 514 515 516 517 516 518 - 517 518 519 520 519 521 520 521 - 522 523 522 524 523 524 525 526 - 525 527 526 527 528 529 528 530 - 529 530 531 532 531 533 532 533 - 534 535 534 536 535 536 537 538 - 537 539 538 539 540 541 540 542 - 541 542 543 544 543 545 544 545 - 546 547 546 548 547 548 549 550 - 549 551 550 551 552 553 552 554 - 553 554 555 556 555 557 556 557 - 558 559 558 560 559 560 561 562 - 561 563 562 563 564 565 564 566 - 565 566 567 568 567 569 568 569 - 570 571 570 572 571 572 573 574 - 573 575 574 575 576 577 576 578 - 577 578 579 580 579 581 580 581 - 582 583 582 584 583 584 585 586 - 585 587 586 587 588 589 588 590 - 589 590 591 592 591 593 592 593 - 594 595 594 596 595 596 597 598 - 597 599 598 599 600 601 600 602 - 601 602 603 604 603 605 604 605 - 606 607 606 608 607 608 609 610 - 609 611 610 611 612 613 612 614 - 613 614 615 616 615 617 616 617 - 618 619 618 620 619 620 621 622 - 621 623 622 623 624 625 624 626 - 625 626 627 628 627 629 628 629 - 630 631 630 632 631 632 633 634 - 633 635 634 635 636 637 636 638 - 637 638 639 640 639 641 640 641 - 642 643 642 644 643 644 645 646 - 645 647 646 647 648 649 648 650 - 649 650 651 652 651 653 652 653 - 654 655 654 656 655 656 657 658 - 657 659 658 659 660 661 660 662 - 661 662 663 664 663 665 664 665 - 666 667 666 668 667 668 669 670 - 669 671 670 671 672 673 672 674 - 673 674 675 676 675 677 676 677 - 678 679 678 680 679 680 681 682 - 681 683 682 683 684 685 684 686 - 685 686 687 688 687 689 688 689 - 690 691 690 692 691 692 693 694 - 693 695 694 695 696 697 696 698 - 697 698 699 700 699 701 700 701 - 702 703 702 704 703 704 705 706 - 705 707 706 707 708 709 708 710 - 709 710 711 712 711 713 712 713 - 714 715 714 716 715 716 717 718 - 717 719 718 719 720 721 720 722 - 721 722 723 724 723 725 724 725 - 726 727 726 728 727 728 729 730 - 729 731 730 731 732 733 732 734 - 733 734 735 736 735 737 736 737 - 738 739 738 740 739 740 741 742 - 741 743 742 743 744 745 744 746 - 745 746 747 748 747 749 748 749 - 750 751 750 752 751 752 753 754 - 753 755 754 755 756 757 756 758 - 757 758 759 760 759 761 760 761 - 762 763 762 764 763 764 765 766 - 765 767 766 767 768 769 768 770 - 769 770 771 772 771 773 772 773 - 774 775 774 776 775 776 777 778 - 777 779 778 779 780 781 780 782 - 781 782 783 784 783 785 784 785 - 786 787 786 788 787 788 789 790 - 789 791 790 791 792 793 792 794 - 793 794 795 796 795 797 796 797 - 798 799 798 800 799 800 801 802 - 801 803 802 803 804 805 804 806 - 805 806 807 808 807 809 808 809 - 810 811 810 812 811 812 813 814 - 813 815 814 815 816 817 816 818 - 817 818 819 820 819 821 820 821 - 822 823 822 824 823 824 825 826 - 825 827 826 827 828 829 828 830 - 829 830 831 832 831 833 832 833 - 834 835 834 836 835 836 837 838 - 837 839 838 839 840 841 840 842 - 841 842 843 844 843 845 844 845 - 846 847 846 848 847 848 849 850 - 849 851 850 851 852 853 852 854 - 853 854 855 856 855 857 856 857 - 858 859 858 860 859 860 861 862 - 861 863 862 863 864 865 864 866 - 865 866 867 868 867 869 868 869 - 870 871 870 872 871 872 873 874 - 873 875 874 875 876 877 876 878 - 877 878 879 880 879 881 880 881 - 882 883 882 884 883 884 885 886 - 885 887 886 887 888 889 888 890 - 889 890 891 892 891 893 892 893 - 894 895 894 896 895 896 897 898 - 897 899 898 899 900 901 900 902 - 901 902 903 904 903 905 904 905 - 906 907 906 908 907 908 909 910 - 909 911 910 911 912 913 912 914 - 913 914 915 916 915 917 916 917 - 918 919 918 920 919 920 921 922 - 921 923 922 923 924 925 924 926 - 925 926 927 928 927 929 928 929 - 930 931 930 932 931 932 933 934 - 933 935 934 935 936 937 936 938 - 937 938 939 940 939 941 940 941 - 942 943 942 944 943 944 945 946 - 945 947 946 947 948 949 948 950 - 949 950 951 952 951 953 952 953 - 954 955 954 956 955 956 957 958 - 957 959 958 959 960 961 960 962 - 961 962 963 964 963 965 964 965 - 966 967 966 968 967 968 969 970 - 969 971 970 971 972 973 972 974 - 973 974 975 976 975 977 976 977 - 978 979 978 980 979 980 981 982 - 981 983 982 983 984 985 984 986 - 985 986 987 988 987 989 988 989 - 990 991 990 992 991 992 993 994 - 993 995 994 995 996 997 996 998 - 997 998 999 1000 999 1001 1000 1001 - 1002 1003 1002 1004 1003 1004 1005 1006 - 1005 1007 1006 1007 1008 1009 1008 1010 - 1009 1010 1011 1012 1011 1013 1012 1013 - 1014 1015 1014 1016 1015 1016 1017 1018 - 1017 1019 1018 1019 1020 1021 1020 1022 - 1021 1022 1023 1024 1023 1025 1024 1025 - 1026 1027 1026 1028 1027 1028 1029 1030 - 1029 1031 1030 1031 1032 1033 1032 1034 - 1033 1034 1035 1036 1035 1037 1036 1037 - 1038 1039 1038 1040 1039 1040 1041 1042 - 1041 1043 1042 1043 1044 1045 1044 1046 - 1045 1046 1047 1048 1047 1049 1048 1049 - 1050 1051 1050 1052 1051 1052 1053 1054 - 1053 1055 1054 1055 1056 1057 1056 1058 - 1057 1058 1059 1060 1059 1061 1060 1061 - 1062 1063 1062 1064 1063 1064 1065 1066 - 1065 1067 1066 1067 1068 1069 1068 1070 - 1069 1070 1071 1072 1071 1073 1072 1073 - 1074 1075 1074 1076 1075 1076 1077 1078 - 1077 1079 1078 1079 1080 1081 1080 1082 - 1081 1082 1083 1084 1083 1085 1084 1085 - 1086 1087 1086 1088 1087 1088 1089 1090 - 1089 1091 1090 1091 1092 1093 1092 1094 - 1093 1094 1095 1096 1095 1097 1096 1097 - 1098 1099 1098 1100 1099 1100 1101 1102 - 1101 1103 1102 1103 1104 1105 1104 1106 - 1105 1106 1107 1108 1107 1109 1108 1109 - 1110 1111 1110 1112 1111 1112 1113 1114 - 1113 1115 1114 1115 1116 1117 1116 1118 - 1117 1118 1119 1120 1119 1121 1120 1121 - 1122 1123 1122 1124 1123 1124 1125 1126 - 1125 1127 1126 1127 1128 1129 1128 1130 - 1129 1130 1131 1132 1131 1133 1132 1133 - 1134 1135 1134 1136 1135 1136 1137 1138 - 1137 1139 1138 1139 1140 1141 1140 1142 - 1141 1142 1143 1144 1143 1145 1144 1145 - 1146 1147 1146 1148 1147 1148 1149 1150 - 1149 1151 1150 1151 1152 1153 1152 1154 - 1153 1154 1155 1156 1155 1157 1156 1157 - 1158 1159 1158 1160 1159 1160 1161 1162 - 1161 1163 1162 1163 1164 1165 1164 1166 - 1165 1166 1167 1168 1167 1169 1168 1169 - 1170 1171 1170 1172 1171 1172 1173 1174 - 1173 1175 1174 1175 1176 1177 1176 1178 - 1177 1178 1179 1180 1179 1181 1180 1181 - 1182 1183 1182 1184 1183 1184 1185 1186 - 1185 1187 1186 1187 1188 1189 1188 1190 - 1189 1190 1191 1192 1191 1193 1192 1193 - 1194 1195 1194 1196 1195 1196 1197 1198 - 1197 1199 1198 1199 1200 1201 1200 1202 - 1201 1202 1203 1204 1203 1205 1204 1205 - 1206 1207 1206 1208 1207 1208 1209 1210 - 1209 1211 1210 1211 1212 1213 1212 1214 - 1213 1214 1215 1216 1215 1217 1216 1217 - 1218 1219 1218 1220 1219 1220 1221 1222 - 1221 1223 1222 1223 1224 1225 1224 1226 - 1225 1226 1227 1228 1227 1229 1228 1229 - 1230 1231 1230 1232 1231 1232 1233 1234 - 1233 1235 1234 1235 1236 1237 1236 1238 - 1237 1238 1239 1240 1239 1241 1240 1241 - 1242 1243 1242 1244 1243 1244 1245 1246 - 1245 1247 1246 1247 1248 1249 1248 1250 - 1249 1250 1251 1252 1251 1253 1252 1253 - 1254 1255 1254 1256 1255 1256 1257 1258 - 1257 1259 1258 1259 1260 1261 1260 1262 - 1261 1262 1263 1264 1263 1265 1264 1265 - 1266 1267 1266 1268 1267 1268 1269 1270 - 1269 1271 1270 1271 1272 1273 1272 1274 - 1273 1274 1275 1276 1275 1277 1276 1277 - 1278 1279 1278 1280 1279 1280 1281 1282 - 1281 1283 1282 1283 1284 1285 1284 1286 - 1285 1286 1287 1288 1287 1289 1288 1289 - 1290 1291 1290 1292 1291 1292 1293 1294 - 1293 1295 1294 1295 1296 1297 1296 1298 - 1297 1298 1299 1300 1299 1301 1300 1301 - 1302 1303 1302 1304 1303 1304 1305 1306 - 1305 1307 1306 1307 1308 1309 1308 1310 - 1309 1310 1311 1312 1311 1313 1312 1313 - 1314 1315 1314 1316 1315 1316 1317 1318 - 1317 1319 1318 1319 1320 1321 1320 1322 - 1321 1322 1323 1324 1323 1325 1324 1325 - 1326 1327 1326 1328 1327 1328 1329 1330 - 1329 1331 1330 1331 1332 1333 1332 1334 - 1333 1334 1335 1336 1335 1337 1336 1337 - 1338 1339 1338 1340 1339 1340 1341 1342 - 1341 1343 1342 1343 1344 1345 1344 1346 - 1345 1346 1347 1348 1347 1349 1348 1349 - 1350 1351 1350 1352 1351 1352 1353 1354 - 1353 1355 1354 1355 1356 1357 1356 1358 - 1357 1358 1359 1360 1359 1361 1360 1361 - 1362 1363 1362 1364 1363 1364 1365 1366 - 1365 1367 1366 1367 1368 1369 1368 1370 - 1369 1370 1371 1372 1371 1373 1372 1373 - 1374 1375 1374 1376 1375 1376 1377 1378 - 1377 1379 1378 1379 1380 1381 1380 1382 - 1381 1382 1383 1384 1383 1385 1384 1385 - 1386 1387 1386 1388 1387 1388 1389 1390 - 1389 1391 1390 1391 1392 1393 1392 1394 - 1393 1394 1395 1396 1395 1397 1396 1397 - 1398 1399 1398 1400 1399 1400 1401 1402 - 1401 1403 1402 1403 1404 1405 1404 1406 - 1405 1406 1407 1408 1407 1409 1408 1409 - 1410 1411 1410 1412 1411 1412 1413 1414 - 1413 1415 1414 1415 1416 1417 1416 1418 - 1417 1418 1419 1420 1419 1421 1420 1421 - 1422 1423 1422 1424 1423 1424 1425 1426 - 1425 1427 1426 1427 1428 1429 1428 1430 - 1429 1430 1431 1432 1431 1433 1432 1433 - 1434 1435 1434 1436 1435 1436 1437 1438 - 1437 1439 1438 1439 1440 1441 1440 1442 - 1441 1442 1443 1444 1443 1445 1444 1445 - 1446 1447 1446 1448 1447 1448 1449 1450 - 1449 1451 1450 1451 1452 1453 1452 1454 - 1453 1454 1455 1456 1455 1457 1456 1457 - 1458 1459 1458 1460 1459 1460 1461 1462 - 1461 1463 1462 1463 1464 1465 1464 1466 - 1465 1466 1467 1468 1467 1469 1468 1469 - 1470 1471 1470 1472 1471 1472 1473 1474 - 1473 1475 1474 1475 1476 1477 1476 1478 - 1477 1478 1479 1480 1479 1481 1480 1481 - 1482 1483 1482 1484 1483 1484 1485 1486 - 1485 1487 1486 1487 1488 1489 1488 1490 - 1489 1490 1491 1492 1491 1493 1492 1493 - 1494 1495 1494 1496 1495 1496 1497 1498 - 1497 1499 1498 1499 1500 1501 1500 1502 - 1501 1502 1503 1504 1503 1505 1504 1505 - 1506 1507 1506 1508 1507 1508 1509 1510 - 1509 1511 1510 1511 1512 1513 1512 1514 - 1513 1514 1515 1516 1515 1517 1516 1517 - 1518 1519 1518 1520 1519 1520 1521 1522 - 1521 1523 1522 1523 1524 1525 1524 1526 - 1525 1526 1527 1528 1527 1529 1528 1529 - 1530 1531 1530 1532 1531 1532 1533 1534 - 1533 1535 1534 1535 1536 1537 1536 1538 - 1537 1538 1539 1540 1539 1541 1540 1541 - 1542 1543 1542 1544 1543 1544 1545 1546 - 1545 1547 1546 1547 1548 1549 1548 1550 - 1549 1550 1551 1552 1551 1553 1552 1553 - 1554 1555 1554 1556 1555 1556 1557 1558 - 1557 1559 1558 1559 1560 1561 1560 1562 - 1561 1562 1563 1564 1563 1565 1564 1565 - 1566 1567 1566 1568 1567 1568 1569 1570 - 1569 1571 1570 1571 1572 1573 1572 1574 - 1573 1574 1575 1576 1575 1577 1576 1577 - 1578 1579 1578 1580 1579 1580 1581 1582 - 1581 1583 1582 1583 1584 1585 1584 1586 - 1585 1586 1587 1588 1587 1589 1588 1589 - 1590 1591 1590 1592 1591 1592 1593 1594 - 1593 1595 1594 1595 1596 1597 1596 1598 - 1597 1598 1599 1600 1599 1601 1600 1601 - 1602 1603 1602 1604 1603 1604 1605 1606 - 1605 1607 1606 1607 1608 1609 1608 1610 - 1609 1610 1611 1612 1611 1613 1612 1613 - 1614 1615 1614 1616 1615 1616 1617 1618 - 1617 1619 1618 1619 1620 1621 1620 1622 - 1621 1622 1623 1624 1623 1625 1624 1625 - 1626 1627 1626 1628 1627 1628 1629 1630 - 1629 1631 1630 1631 1632 1633 1632 1634 - 1633 1634 1635 1636 1635 1637 1636 1637 - 1638 1639 1638 1640 1639 1640 1641 1642 - 1641 1643 1642 1643 1644 1645 1644 1646 - 1645 1646 1647 1648 1647 1649 1648 1649 - 1650 1651 1650 1652 1651 1652 1653 1654 - 1653 1655 1654 1655 1656 1657 1656 1658 - 1657 1658 1659 1660 1659 1661 1660 1661 - 1662 1663 1662 1664 1663 1664 1665 1666 - 1665 1667 1666 1667 1668 1669 1668 1670 - 1669 1670 1671 1672 1671 1673 1672 1673 - 1674 1675 1674 1676 1675 1676 1677 1678 - 1677 1679 1678 1679 1680 1681 1680 1682 - 1681 1682 1683 1684 1683 1685 1684 1685 - 1686 1687 1686 1688 1687 1688 1689 1690 - 1689 1691 1690 1691 1692 1693 1692 1694 - 1693 1694 1695 1696 1695 1697 1696 1697 - 1698 1699 1698 1700 1699 1700 1701 1702 - 1701 1703 1702 1703 1704 1705 1704 1706 - 1705 1706 1707 1708 1707 1709 1708 1709 - 1710 1711 1710 1712 1711 1712 1713 1714 - 1713 1715 1714 1715 1716 1717 1716 1718 - 1717 1718 1719 1720 1719 1721 1720 1721 - 1722 1723 1722 1724 1723 1724 1725 1726 - 1725 1727 1726 1727 1728 1729 1728 1730 - 1729 1730 1731 1732 1731 1733 1732 1733 - 1734 1735 1734 1736 1735 1736 1737 1738 - 1737 1739 1738 1739 1740 1741 1740 1742 - 1741 1742 1743 1744 1743 1745 1744 1745 - 1746 1747 1746 1748 1747 1748 1749 1750 - 1749 1751 1750 1751 1752 1753 1752 1754 - 1753 1754 1755 1756 1755 1757 1756 1757 - 1758 1759 1758 1760 1759 1760 1761 1762 - 1761 1763 1762 1763 1764 1765 1764 1766 - 1765 1766 1767 1768 1767 1769 1768 1769 - 1770 1771 1770 1772 1771 1772 1773 1774 - 1773 1775 1774 1775 1776 1777 1776 1778 - 1777 1778 1779 1780 1779 1781 1780 1781 - 1782 1783 1782 1784 1783 1784 1785 1786 - 1785 1787 1786 1787 1788 1789 1788 1790 - 1789 1790 1791 1792 1791 1793 1792 1793 - 1794 1795 1794 1796 1795 1796 1797 1798 - 1797 1799 1798 1799 1800 1801 1800 1802 - 1801 1802 1803 1804 1803 1805 1804 1805 - 1806 1807 1806 1808 1807 1808 1809 1810 - 1809 1811 1810 1811 1812 1813 1812 1814 - 1813 1814 1815 1816 1815 1817 1816 1817 - 1818 1819 1818 1820 1819 1820 1821 1822 - 1821 1823 1822 1823 1824 1825 1824 1826 - 1825 1826 1827 1828 1827 1829 1828 1829 - 1830 1831 1830 1832 1831 1832 1833 1834 - 1833 1835 1834 1835 1836 1837 1836 1838 - 1837 1838 1839 1840 1839 1841 1840 1841 - 1842 1843 1842 1844 1843 1844 1845 1846 - 1845 1847 1846 1847 1848 1849 1848 1850 - 1849 1850 1851 1852 1851 1853 1852 1853 - 1854 1855 1854 1856 1855 1856 1857 1858 - 1857 1859 1858 1859 1860 1861 1860 1862 - 1861 1862 1863 1864 1863 1865 1864 1865 - 1866 1867 1866 1868 1867 1868 1869 1870 - 1869 1871 1870 1871 1872 1873 1872 1874 - 1873 1874 1875 1876 1875 1877 1876 1877 - 1878 1879 1878 1880 1879 1880 1881 1882 - 1881 1883 1882 1883 1884 1885 1884 1886 - 1885 1886 1887 1888 1887 1889 1888 1889 - 1890 1891 1890 1892 1891 1892 1893 1894 - 1893 1895 1894 1895 1896 1897 1896 1898 - 1897 1898 1899 1900 1899 1901 1900 1901 - 1902 1903 1902 1904 1903 1904 1905 1906 - 1905 1907 1906 1907 1908 1909 1908 1910 - 1909 1910 1911 1912 1911 1913 1912 1913 - 1914 1915 1914 1916 1915 1916 1917 1918 - 1917 1919 1918 1919 1920 1921 1920 1922 - 1921 1922 1923 1924 1923 1925 1924 1925 - 1926 1927 1926 1928 1927 1928 1929 1930 - 1929 1931 1930 1931 1932 1933 1932 1934 - 1933 1934 1935 1936 1935 1937 1936 1937 - 1938 1939 1938 1940 1939 1940 1941 1942 - 1941 1943 1942 1943 1944 1945 1944 1946 - 1945 1946 1947 1948 1947 1949 1948 1949 - 1950 1951 1950 1952 1951 1952 1953 1954 - 1953 1955 1954 1955 1956 1957 1956 1958 - 1957 1958 1959 1960 1959 1961 1960 1961 - 1962 1963 1962 1964 1963 1964 1965 1966 - 1965 1967 1966 1967 1968 1969 1968 1970 - 1969 1970 1971 1972 1971 1973 1972 1973 - 1974 1975 1974 1976 1975 1976 1977 1978 - 1977 1979 1978 1979 1980 1981 1980 1982 - 1981 1982 1983 1984 1983 1985 1984 1985 - 1986 1987 1986 1988 1987 1988 1989 1990 - 1989 1991 1990 1991 1992 1993 1992 1994 - 1993 1994 1995 1996 1995 1997 1996 1997 - 1998 1999 1998 2000 1999 2000 2001 2002 - 2001 2003 2002 2003 2004 2005 2004 2006 - 2005 2006 2007 2008 2007 2009 2008 2009 - 2010 2011 2010 2012 2011 2012 2013 2014 - 2013 2015 2014 2015 2016 2017 2016 2018 - 2017 2018 2019 2020 2019 2021 2020 2021 - 2022 2023 2022 2024 2023 2024 2025 2026 - 2025 2027 2026 2027 2028 2029 2028 2030 - 2029 2030 2031 2032 2031 2033 2032 2033 - 2034 2035 2034 2036 2035 2036 2037 2038 - 2037 2039 2038 2039 2040 2041 2040 2042 - 2041 2042 2043 2044 2043 2045 2044 2045 - 2046 2047 2046 2048 2047 2048 2049 2050 - 2049 2051 2050 2051 2052 2053 2052 2054 - 2053 2054 2055 2056 2055 2057 2056 2057 - 2058 2059 2058 2060 2059 2060 2061 2062 - 2061 2063 2062 2063 2064 2065 2064 2066 - 2065 2066 2067 2068 2067 2069 2068 2069 - 2070 2071 2070 2072 2071 2072 2073 2074 - 2073 2075 2074 2075 2076 2077 2076 2078 - 2077 2078 2079 2080 2079 2081 2080 2081 - 2082 2083 2082 2084 2083 2084 2085 2086 - 2085 2087 2086 2087 2088 2089 2088 2090 - 2089 2090 2091 2092 2091 2093 2092 2093 - 2094 2095 2094 2096 2095 2096 2097 2098 - 2097 2099 2098 2099 2100 2101 2100 2102 - 2101 2102 2103 2104 2103 2105 2104 2105 - 2106 2107 2106 2108 2107 2108 2109 2110 - 2109 2111 2110 2111 2112 2113 2112 2114 - 2113 2114 2115 2116 2115 2117 2116 2117 - 2118 2119 2118 2120 2119 2120 2121 2122 - 2121 2123 2122 2123 2124 2125 2124 2126 - 2125 2126 2127 2128 2127 2129 2128 2129 - 2130 2131 2130 2132 2131 2132 2133 2134 - 2133 2135 2134 2135 2136 2137 2136 2138 - 2137 2138 2139 2140 2139 2141 2140 2141 - 2142 2143 2142 2144 2143 2144 2145 2146 - 2145 2147 2146 2147 2148 2149 2148 2150 - 2149 2150 2151 2152 2151 2153 2152 2153 - 2154 2155 2154 2156 2155 2156 2157 2158 - 2157 2159 2158 2159 2160 2161 2160 2162 - 2161 2162 2163 2164 2163 2165 2164 2165 - 2166 2167 2166 2168 2167 2168 2169 2170 - 2169 2171 2170 2171 2172 2173 2172 2174 - 2173 2174 2175 2176 2175 2177 2176 2177 - 2178 2179 2178 2180 2179 2180 2181 2182 - 2181 2183 2182 2183 2184 2185 2184 2186 - 2185 2186 2187 2188 2187 2189 2188 2189 - 2190 2191 2190 2192 2191 2192 2193 2194 - 2193 2195 2194 2195 2196 2197 2196 2198 - 2197 2198 2199 2200 2199 2201 2200 2201 - 2202 2203 2202 2204 2203 2204 2205 2206 - 2205 2207 2206 2207 2208 2209 2208 2210 - 2209 2210 2211 2212 2211 2213 2212 2213 - 2214 2215 2214 2216 2215 2216 2217 2218 - 2217 2219 2218 2219 2220 2221 2220 2222 - 2221 2222 2223 2224 2223 2225 2224 2225 - 2226 2227 2226 2228 2227 2228 2229 2230 - 2229 2231 2230 2231 2232 2233 2232 2234 - 2233 2234 2235 2236 2235 2237 2236 2237 - 2238 2239 2238 2240 2239 2240 2241 2242 - 2241 2243 2242 2243 2244 2245 2244 2246 - 2245 2246 2247 2248 2247 2249 2248 2249 - 2250 2251 2250 2252 2251 2252 2253 2254 - 2253 2255 2254 2255 2256 2257 2256 2258 - 2257 2258 2259 2260 2259 2261 2260 2261 - 2262 2263 2262 2264 2263 2264 2265 2266 - 2265 2267 2266 2267 2268 2269 2268 2270 - 2269 2270 2271 2272 2271 2273 2272 2273 - 2274 2275 2274 2276 2275 2276 2277 2278 - 2277 2279 2278 2279 2280 2281 2280 2282 - 2281 2282 2283 2284 2283 2285 2284 2285 - 2286 2287 2286 2288 2287 2288 2289 2290 - 2289 2291 2290 2291 2292 2293 2292 2294 - 2293 2294 2295 2296 2295 2297 2296 2297 - 2298 2299 2298 2300 2299 2300 2301 2302 - 2301 2303 2302 2303 2304 2305 2304 2306 - 2305 2306 2307 2308 2307 2309 2308 2309 - 2310 2311 2310 2312 2311 2312 2313 2314 - 2313 2315 2314 2315 2316 2317 2316 2318 - 2317 2318 2319 2320 2319 2321 2320 2321 - 2322 2323 2322 2324 2323 2324 2325 2326 - 2325 2327 2326 2327 2328 2329 2328 2330 - 2329 2330 2331 2332 2331 2333 2332 2333 - 2334 2335 2334 2336 2335 2336 2337 2338 - 2337 2339 2338 2339 2340 2341 2340 2342 - 2341 2342 2343 2344 2343 2345 2344 2345 - 2346 2347 2346 2348 2347 2348 2349 2350 - 2349 2351 2350 2351 2352 2353 2352 2354 - 2353 2354 2355 2356 2355 2357 2356 2357 - 2358 2359 2358 2360 2359 2360 2361 2362 - 2361 2363 2362 2363 2364 2365 2364 2366 - 2365 2366 2367 2368 2367 2369 2368 2369 - 2370 2371 2370 2372 2371 2372 2373 2374 - 2373 2375 2374 2375 2376 2377 2376 2378 - 2377 2378 2379 2380 2379 2381 2380 2381 - 2382 2383 2382 2384 2383 2384 2385 2386 - 2385 2387 2386 2387 2388 2389 2388 2390 - 2389 2390 2391 2392 2391 2393 2392 2393 - 2394 2395 2394 2396 2395 2396 2397 2398 - 2397 2399 2398 2399 2400 2401 2400 2402 - 2401 2402 2403 2404 2403 2405 2404 2405 - 2406 2407 2406 2408 2407 2408 2409 2410 - 2409 2411 2410 2411 2412 2413 2412 2414 - 2413 2414 2415 2416 2415 2417 2416 2417 - 2418 2419 2418 2420 2419 2420 2421 2422 - 2421 2423 2422 2423 2424 2425 2424 2426 - 2425 2426 2427 2428 2427 2429 2428 2429 - 2430 2431 2430 2432 2431 2432 2433 2434 - 2433 2435 2434 2435 2436 2437 2436 2438 - 2437 2438 2439 2440 2439 2441 2440 2441 - 2442 2443 2442 2444 2443 2444 2445 2446 - 2445 2447 2446 2447 2448 2449 2448 2450 - 2449 2450 2451 2452 2451 2453 2452 2453 - 2454 2455 2454 2456 2455 2456 2457 2458 - 2457 2459 2458 2459 2460 2461 2460 2462 - 2461 2462 2463 2464 2463 2465 2464 2465 - 2466 2467 2466 2468 2467 2468 2469 2470 - 2469 2471 2470 2471 2472 2473 2472 2474 - 2473 2474 2475 2476 2475 2477 2476 2477 - 2478 2479 2478 2480 2479 2480 2481 2482 - 2481 2483 2482 2483 2484 2485 2484 2486 - 2485 2486 2487 2488 2487 2489 2488 2489 - 2490 2491 2490 2492 2491 2492 2493 2494 - 2493 2495 2494 2495 2496 2497 2496 2498 - 2497 2498 2499 2500 2499 2501 2500 2501 - 2502 2503 2502 2504 2503 2504 2505 2506 - 2505 2507 2506 2507 2508 2509 2508 2510 - 2509 2510 2511 2512 2511 2513 2512 2513 - 2514 2515 2514 2516 2515 2516 2517 2518 - 2517 2519 2518 2519 2520 2521 2520 2522 - 2521 2522 2523 2524 2523 2525 2524 2525 - 2526 2527 2526 2528 2527 2528 2529 2530 - 2529 2531 2530 2531 2532 2533 2532 2534 - 2533 2534 2535 2536 2535 2537 2536 2537 - 2538 2539 2538 2540 2539 2540 2541 2542 - 2541 2543 2542 2543 2544 2545 2544 2546 - 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 - 217 216 218 220 219 221 223 222 224 - 226 225 227 229 228 230 232 231 233 - 235 234 236 238 237 239 241 240 242 - 244 243 245 247 246 248 250 249 251 - 253 252 254 256 255 257 259 258 260 - 262 261 263 265 264 266 268 267 269 - 271 270 272 274 273 275 277 276 278 - 280 279 281 283 282 284 286 285 287 - 289 288 290 292 291 293 295 294 296 - 298 297 299 301 300 302 304 303 305 - 307 306 308 310 309 311 313 312 314 - 316 315 317 319 318 320 322 321 323 - 325 324 326 328 327 329 331 330 332 - 334 333 335 337 336 338 340 339 341 - 343 342 344 346 345 347 349 348 350 - 352 351 353 355 354 356 358 357 359 - 361 360 362 364 363 365 367 366 368 - 370 369 371 373 372 374 376 375 377 - 379 378 380 382 381 383 385 384 386 - 388 387 389 391 390 392 394 393 395 - 397 396 398 400 399 401 403 402 404 - 406 405 407 409 408 410 412 411 413 - 415 414 416 418 417 419 421 420 422 - 424 423 425 427 426 428 430 429 431 - 433 432 434 436 435 437 439 438 440 - 442 441 443 445 444 446 448 447 449 - 451 450 452 454 453 455 457 456 458 - 460 459 461 463 462 464 466 465 467 - 469 468 470 472 471 473 475 474 476 - 478 477 479 481 480 482 484 483 485 - 487 486 488 490 489 491 493 492 494 - 496 495 497 499 498 500 502 501 503 - 505 504 506 508 507 509 511 510 512 - 514 513 515 517 516 518 520 519 521 - 523 522 524 526 525 527 529 528 530 - 532 531 533 535 534 536 538 537 539 - 541 540 542 544 543 545 547 546 548 - 550 549 551 553 552 554 556 555 557 - 559 558 560 562 561 563 565 564 566 - 568 567 569 571 570 572 574 573 575 - 577 576 578 580 579 581 583 582 584 - 586 585 587 589 588 590 592 591 593 - 595 594 596 598 597 599 601 600 602 - 604 603 605 607 606 608 610 609 611 - 613 612 614 616 615 617 619 618 620 - 622 621 623 625 624 626 628 627 629 - 631 630 632 634 633 635 637 636 638 - 640 639 641 643 642 644 646 645 647 - 649 648 650 652 651 653 655 654 656 - 658 657 659 661 660 662 664 663 665 - 667 666 668 670 669 671 673 672 674 - 676 675 677 679 678 680 682 681 683 - 685 684 686 688 687 689 691 690 692 - 694 693 695 697 696 698 700 699 701 - 703 702 704 706 705 707 709 708 710 - 712 711 713 715 714 716 718 717 719 - 721 720 722 724 723 725 727 726 728 - 730 729 731 733 732 734 736 735 737 - 739 738 740 742 741 743 745 744 746 - 748 747 749 751 750 752 754 753 755 - 757 756 758 760 759 761 763 762 764 - 766 765 767 769 768 770 772 771 773 - 775 774 776 778 777 779 781 780 782 - 784 783 785 787 786 788 790 789 791 - 793 792 794 796 795 797 799 798 800 - 802 801 803 805 804 806 808 807 809 - 811 810 812 814 813 815 817 816 818 - 820 819 821 823 822 824 826 825 827 - 829 828 830 832 831 833 835 834 836 - 838 837 839 841 840 842 844 843 845 - 847 846 848 850 849 851 853 852 854 - 856 855 857 859 858 860 862 861 863 - 865 864 866 868 867 869 871 870 872 - 874 873 875 877 876 878 880 879 881 - 883 882 884 886 885 887 889 888 890 - 892 891 893 895 894 896 898 897 899 - 901 900 902 904 903 905 907 906 908 - 910 909 911 913 912 914 916 915 917 - 919 918 920 922 921 923 925 924 926 - 928 927 929 931 930 932 934 933 935 - 937 936 938 940 939 941 943 942 944 - 946 945 947 949 948 950 952 951 953 - 955 954 956 958 957 959 961 960 962 - 964 963 965 967 966 968 970 969 971 - 973 972 974 976 975 977 979 978 980 - 982 981 983 985 984 986 988 987 989 - 991 990 992 994 993 995 997 996 998 - 1000 999 1001 1003 1002 1004 1006 1005 1007 - 1009 1008 1010 1012 1011 1013 1015 1014 1016 - 1018 1017 1019 1021 1020 1022 1024 1023 1025 - 1027 1026 1028 1030 1029 1031 1033 1032 1034 - 1036 1035 1037 1039 1038 1040 1042 1041 1043 - 1045 1044 1046 1048 1047 1049 1051 1050 1052 - 1054 1053 1055 1057 1056 1058 1060 1059 1061 - 1063 1062 1064 1066 1065 1067 1069 1068 1070 - 1072 1071 1073 1075 1074 1076 1078 1077 1079 - 1081 1080 1082 1084 1083 1085 1087 1086 1088 - 1090 1089 1091 1093 1092 1094 1096 1095 1097 - 1099 1098 1100 1102 1101 1103 1105 1104 1106 - 1108 1107 1109 1111 1110 1112 1114 1113 1115 - 1117 1116 1118 1120 1119 1121 1123 1122 1124 - 1126 1125 1127 1129 1128 1130 1132 1131 1133 - 1135 1134 1136 1138 1137 1139 1141 1140 1142 - 1144 1143 1145 1147 1146 1148 1150 1149 1151 - 1153 1152 1154 1156 1155 1157 1159 1158 1160 - 1162 1161 1163 1165 1164 1166 1168 1167 1169 - 1171 1170 1172 1174 1173 1175 1177 1176 1178 - 1180 1179 1181 1183 1182 1184 1186 1185 1187 - 1189 1188 1190 1192 1191 1193 1195 1194 1196 - 1198 1197 1199 1201 1200 1202 1204 1203 1205 - 1207 1206 1208 1210 1209 1211 1213 1212 1214 - 1216 1215 1217 1219 1218 1220 1222 1221 1223 - 1225 1224 1226 1228 1227 1229 1231 1230 1232 - 1234 1233 1235 1237 1236 1238 1240 1239 1241 - 1243 1242 1244 1246 1245 1247 1249 1248 1250 - 1252 1251 1253 1255 1254 1256 1258 1257 1259 - 1261 1260 1262 1264 1263 1265 1267 1266 1268 - 1270 1269 1271 1273 1272 1274 1276 1275 1277 - 1279 1278 1280 1282 1281 1283 1285 1284 1286 - 1288 1287 1289 1291 1290 1292 1294 1293 1295 - 1297 1296 1298 1300 1299 1301 1303 1302 1304 - 1306 1305 1307 1309 1308 1310 1312 1311 1313 - 1315 1314 1316 1318 1317 1319 1321 1320 1322 - 1324 1323 1325 1327 1326 1328 1330 1329 1331 - 1333 1332 1334 1336 1335 1337 1339 1338 1340 - 1342 1341 1343 1345 1344 1346 1348 1347 1349 - 1351 1350 1352 1354 1353 1355 1357 1356 1358 - 1360 1359 1361 1363 1362 1364 1366 1365 1367 - 1369 1368 1370 1372 1371 1373 1375 1374 1376 - 1378 1377 1379 1381 1380 1382 1384 1383 1385 - 1387 1386 1388 1390 1389 1391 1393 1392 1394 - 1396 1395 1397 1399 1398 1400 1402 1401 1403 - 1405 1404 1406 1408 1407 1409 1411 1410 1412 - 1414 1413 1415 1417 1416 1418 1420 1419 1421 - 1423 1422 1424 1426 1425 1427 1429 1428 1430 - 1432 1431 1433 1435 1434 1436 1438 1437 1439 - 1441 1440 1442 1444 1443 1445 1447 1446 1448 - 1450 1449 1451 1453 1452 1454 1456 1455 1457 - 1459 1458 1460 1462 1461 1463 1465 1464 1466 - 1468 1467 1469 1471 1470 1472 1474 1473 1475 - 1477 1476 1478 1480 1479 1481 1483 1482 1484 - 1486 1485 1487 1489 1488 1490 1492 1491 1493 - 1495 1494 1496 1498 1497 1499 1501 1500 1502 - 1504 1503 1505 1507 1506 1508 1510 1509 1511 - 1513 1512 1514 1516 1515 1517 1519 1518 1520 - 1522 1521 1523 1525 1524 1526 1528 1527 1529 - 1531 1530 1532 1534 1533 1535 1537 1536 1538 - 1540 1539 1541 1543 1542 1544 1546 1545 1547 - 1549 1548 1550 1552 1551 1553 1555 1554 1556 - 1558 1557 1559 1561 1560 1562 1564 1563 1565 - 1567 1566 1568 1570 1569 1571 1573 1572 1574 - 1576 1575 1577 1579 1578 1580 1582 1581 1583 - 1585 1584 1586 1588 1587 1589 1591 1590 1592 - 1594 1593 1595 1597 1596 1598 1600 1599 1601 - 1603 1602 1604 1606 1605 1607 1609 1608 1610 - 1612 1611 1613 1615 1614 1616 1618 1617 1619 - 1621 1620 1622 1624 1623 1625 1627 1626 1628 - 1630 1629 1631 1633 1632 1634 1636 1635 1637 - 1639 1638 1640 1642 1641 1643 1645 1644 1646 - 1648 1647 1649 1651 1650 1652 1654 1653 1655 - 1657 1656 1658 1660 1659 1661 1663 1662 1664 - 1666 1665 1667 1669 1668 1670 1672 1671 1673 - 1675 1674 1676 1678 1677 1679 1681 1680 1682 - 1684 1683 1685 1687 1686 1688 1690 1689 1691 - 1693 1692 1694 1696 1695 1697 1699 1698 1700 - 1702 1701 1703 1705 1704 1706 1708 1707 1709 - 1711 1710 1712 1714 1713 1715 1717 1716 1718 - 1720 1719 1721 1723 1722 1724 1726 1725 1727 - 1729 1728 1730 1732 1731 1733 1735 1734 1736 - 1738 1737 1739 1741 1740 1742 1744 1743 1745 - 1747 1746 1748 1750 1749 1751 1753 1752 1754 - 1756 1755 1757 1759 1758 1760 1762 1761 1763 - 1765 1764 1766 1768 1767 1769 1771 1770 1772 - 1774 1773 1775 1777 1776 1778 1780 1779 1781 - 1783 1782 1784 1786 1785 1787 1789 1788 1790 - 1792 1791 1793 1795 1794 1796 1798 1797 1799 - 1801 1800 1802 1804 1803 1805 1807 1806 1808 - 1810 1809 1811 1813 1812 1814 1816 1815 1817 - 1819 1818 1820 1822 1821 1823 1825 1824 1826 - 1828 1827 1829 1831 1830 1832 1834 1833 1835 - 1837 1836 1838 1840 1839 1841 1843 1842 1844 - 1846 1845 1847 1849 1848 1850 1852 1851 1853 - 1855 1854 1856 1858 1857 1859 1861 1860 1862 - 1864 1863 1865 1867 1866 1868 1870 1869 1871 - 1873 1872 1874 1876 1875 1877 1879 1878 1880 - 1882 1881 1883 1885 1884 1886 1888 1887 1889 - 1891 1890 1892 1894 1893 1895 1897 1896 1898 - 1900 1899 1901 1903 1902 1904 1906 1905 1907 - 1909 1908 1910 1912 1911 1913 1915 1914 1916 - 1918 1917 1919 1921 1920 1922 1924 1923 1925 - 1927 1926 1928 1930 1929 1931 1933 1932 1934 - 1936 1935 1937 1939 1938 1940 1942 1941 1943 - 1945 1944 1946 1948 1947 1949 1951 1950 1952 - 1954 1953 1955 1957 1956 1958 1960 1959 1961 - 1963 1962 1964 1966 1965 1967 1969 1968 1970 - 1972 1971 1973 1975 1974 1976 1978 1977 1979 - 1981 1980 1982 1984 1983 1985 1987 1986 1988 - 1990 1989 1991 1993 1992 1994 1996 1995 1997 - 1999 1998 2000 2002 2001 2003 2005 2004 2006 - 2008 2007 2009 2011 2010 2012 2014 2013 2015 - 2017 2016 2018 2020 2019 2021 2023 2022 2024 - 2026 2025 2027 2029 2028 2030 2032 2031 2033 - 2035 2034 2036 2038 2037 2039 2041 2040 2042 - 2044 2043 2045 2047 2046 2048 2050 2049 2051 - 2053 2052 2054 2056 2055 2057 2059 2058 2060 - 2062 2061 2063 2065 2064 2066 2068 2067 2069 - 2071 2070 2072 2074 2073 2075 2077 2076 2078 - 2080 2079 2081 2083 2082 2084 2086 2085 2087 - 2089 2088 2090 2092 2091 2093 2095 2094 2096 - 2098 2097 2099 2101 2100 2102 2104 2103 2105 - 2107 2106 2108 2110 2109 2111 2113 2112 2114 - 2116 2115 2117 2119 2118 2120 2122 2121 2123 - 2125 2124 2126 2128 2127 2129 2131 2130 2132 - 2134 2133 2135 2137 2136 2138 2140 2139 2141 - 2143 2142 2144 2146 2145 2147 2149 2148 2150 - 2152 2151 2153 2155 2154 2156 2158 2157 2159 - 2161 2160 2162 2164 2163 2165 2167 2166 2168 - 2170 2169 2171 2173 2172 2174 2176 2175 2177 - 2179 2178 2180 2182 2181 2183 2185 2184 2186 - 2188 2187 2189 2191 2190 2192 2194 2193 2195 - 2197 2196 2198 2200 2199 2201 2203 2202 2204 - 2206 2205 2207 2209 2208 2210 2212 2211 2213 - 2215 2214 2216 2218 2217 2219 2221 2220 2222 - 2224 2223 2225 2227 2226 2228 2230 2229 2231 - 2233 2232 2234 2236 2235 2237 2239 2238 2240 - 2242 2241 2243 2245 2244 2246 2248 2247 2249 - 2251 2250 2252 2254 2253 2255 2257 2256 2258 - 2260 2259 2261 2263 2262 2264 2266 2265 2267 - 2269 2268 2270 2272 2271 2273 2275 2274 2276 - 2278 2277 2279 2281 2280 2282 2284 2283 2285 - 2287 2286 2288 2290 2289 2291 2293 2292 2294 - 2296 2295 2297 2299 2298 2300 2302 2301 2303 - 2305 2304 2306 2308 2307 2309 2311 2310 2312 - 2314 2313 2315 2317 2316 2318 2320 2319 2321 - 2323 2322 2324 2326 2325 2327 2329 2328 2330 - 2332 2331 2333 2335 2334 2336 2338 2337 2339 - 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 - 165 166 165 167 168 169 168 170 - 171 172 171 173 174 175 174 176 - 177 178 177 179 180 181 180 182 - 183 184 183 185 186 187 186 188 - 189 190 189 191 192 193 192 194 - 195 196 195 197 198 199 198 200 - 201 202 201 203 204 205 204 206 - 207 208 207 209 210 211 210 212 - 213 214 213 215 216 217 216 218 - 219 220 219 221 222 223 222 224 - 225 226 225 227 228 229 228 230 - 231 232 231 233 234 235 234 236 - 237 238 237 239 240 241 240 242 - 243 244 243 245 246 247 246 248 - 249 250 249 251 252 253 252 254 - 255 256 255 257 258 259 258 260 - 261 262 261 263 264 265 264 266 - 267 268 267 269 270 271 270 272 - 273 274 273 275 276 277 276 278 - 279 280 279 281 282 283 282 284 - 285 286 285 287 288 289 288 290 - 291 292 291 293 294 295 294 296 - 297 298 297 299 300 301 300 302 - 303 304 303 305 306 307 306 308 - 309 310 309 311 312 313 312 314 - 315 316 315 317 318 319 318 320 - 321 322 321 323 324 325 324 326 - 327 328 327 329 330 331 330 332 - 333 334 333 335 336 337 336 338 - 339 340 339 341 342 343 342 344 - 345 346 345 347 348 349 348 350 - 351 352 351 353 354 355 354 356 - 357 358 357 359 360 361 360 362 - 363 364 363 365 366 367 366 368 - 369 370 369 371 372 373 372 374 - 375 376 375 377 378 379 378 380 - 381 382 381 383 384 385 384 386 - 387 388 387 389 390 391 390 392 - 393 394 393 395 396 397 396 398 - 399 400 399 401 402 403 402 404 - 405 406 405 407 408 409 408 410 - 411 412 411 413 414 415 414 416 - 417 418 417 419 420 421 420 422 - 423 424 423 425 426 427 426 428 - 429 430 429 431 432 433 432 434 - 435 436 435 437 438 439 438 440 - 441 442 441 443 444 445 444 446 - 447 448 447 449 450 451 450 452 - 453 454 453 455 456 457 456 458 - 459 460 459 461 462 463 462 464 - 465 466 465 467 468 469 468 470 - 471 472 471 473 474 475 474 476 - 477 478 477 479 480 481 480 482 - 483 484 483 485 486 487 486 488 - 489 490 489 491 492 493 492 494 - 495 496 495 497 498 499 498 500 - 501 502 501 503 504 505 504 506 - 507 508 507 509 510 511 510 512 - 513 514 513 515 516 517 516 518 - 519 520 519 521 522 523 522 524 - 525 526 525 527 528 529 528 530 - 531 532 531 533 534 535 534 536 - 537 538 537 539 540 541 540 542 - 543 544 543 545 546 547 546 548 - 549 550 549 551 552 553 552 554 - 555 556 555 557 558 559 558 560 - 561 562 561 563 564 565 564 566 - 567 568 567 569 570 571 570 572 - 573 574 573 575 576 577 576 578 - 579 580 579 581 582 583 582 584 - 585 586 585 587 588 589 588 590 - 591 592 591 593 594 595 594 596 - 597 598 597 599 600 601 600 602 - 603 604 603 605 606 607 606 608 - 609 610 609 611 612 613 612 614 - 615 616 615 617 618 619 618 620 - 621 622 621 623 624 625 624 626 - 627 628 627 629 630 631 630 632 - 633 634 633 635 636 637 636 638 - 639 640 639 641 642 643 642 644 - 645 646 645 647 648 649 648 650 - 651 652 651 653 654 655 654 656 - 657 658 657 659 660 661 660 662 - 663 664 663 665 666 667 666 668 - 669 670 669 671 672 673 672 674 - 675 676 675 677 678 679 678 680 - 681 682 681 683 684 685 684 686 - 687 688 687 689 690 691 690 692 - 693 694 693 695 696 697 696 698 - 699 700 699 701 702 703 702 704 - 705 706 705 707 708 709 708 710 - 711 712 711 713 714 715 714 716 - 717 718 717 719 720 721 720 722 - 723 724 723 725 726 727 726 728 - 729 730 729 731 732 733 732 734 - 735 736 735 737 738 739 738 740 - 741 742 741 743 744 745 744 746 - 747 748 747 749 750 751 750 752 - 753 754 753 755 756 757 756 758 - 759 760 759 761 762 763 762 764 - 765 766 765 767 768 769 768 770 - 771 772 771 773 774 775 774 776 - 777 778 777 779 780 781 780 782 - 783 784 783 785 786 787 786 788 - 789 790 789 791 792 793 792 794 - 795 796 795 797 798 799 798 800 - 801 802 801 803 804 805 804 806 - 807 808 807 809 810 811 810 812 - 813 814 813 815 816 817 816 818 - 819 820 819 821 822 823 822 824 - 825 826 825 827 828 829 828 830 - 831 832 831 833 834 835 834 836 - 837 838 837 839 840 841 840 842 - 843 844 843 845 846 847 846 848 - 849 850 849 851 852 853 852 854 - 855 856 855 857 858 859 858 860 - 861 862 861 863 864 865 864 866 - 867 868 867 869 870 871 870 872 - 873 874 873 875 876 877 876 878 - 879 880 879 881 882 883 882 884 - 885 886 885 887 888 889 888 890 - 891 892 891 893 894 895 894 896 - 897 898 897 899 900 901 900 902 - 903 904 903 905 906 907 906 908 - 909 910 909 911 912 913 912 914 - 915 916 915 917 918 919 918 920 - 921 922 921 923 924 925 924 926 - 927 928 927 929 930 931 930 932 - 933 934 933 935 936 937 936 938 - 939 940 939 941 942 943 942 944 - 945 946 945 947 948 949 948 950 - 951 952 951 953 954 955 954 956 - 957 958 957 959 960 961 960 962 - 963 964 963 965 966 967 966 968 - 969 970 969 971 972 973 972 974 - 975 976 975 977 978 979 978 980 - 981 982 981 983 984 985 984 986 - 987 988 987 989 990 991 990 992 - 993 994 993 995 996 997 996 998 - 999 1000 999 1001 1002 1003 1002 1004 - 1005 1006 1005 1007 1008 1009 1008 1010 - 1011 1012 1011 1013 1014 1015 1014 1016 - 1017 1018 1017 1019 1020 1021 1020 1022 - 1023 1024 1023 1025 1026 1027 1026 1028 - 1029 1030 1029 1031 1032 1033 1032 1034 - 1035 1036 1035 1037 1038 1039 1038 1040 - 1041 1042 1041 1043 1044 1045 1044 1046 - 1047 1048 1047 1049 1050 1051 1050 1052 - 1053 1054 1053 1055 1056 1057 1056 1058 - 1059 1060 1059 1061 1062 1063 1062 1064 - 1065 1066 1065 1067 1068 1069 1068 1070 - 1071 1072 1071 1073 1074 1075 1074 1076 - 1077 1078 1077 1079 1080 1081 1080 1082 - 1083 1084 1083 1085 1086 1087 1086 1088 - 1089 1090 1089 1091 1092 1093 1092 1094 - 1095 1096 1095 1097 1098 1099 1098 1100 - 1101 1102 1101 1103 1104 1105 1104 1106 - 1107 1108 1107 1109 1110 1111 1110 1112 - 1113 1114 1113 1115 1116 1117 1116 1118 - 1119 1120 1119 1121 1122 1123 1122 1124 - 1125 1126 1125 1127 1128 1129 1128 1130 - 1131 1132 1131 1133 1134 1135 1134 1136 - 1137 1138 1137 1139 1140 1141 1140 1142 - 1143 1144 1143 1145 1146 1147 1146 1148 - 1149 1150 1149 1151 1152 1153 1152 1154 - 1155 1156 1155 1157 1158 1159 1158 1160 - 1161 1162 1161 1163 1164 1165 1164 1166 - 1167 1168 1167 1169 1170 1171 1170 1172 - 1173 1174 1173 1175 1176 1177 1176 1178 - 1179 1180 1179 1181 1182 1183 1182 1184 - 1185 1186 1185 1187 1188 1189 1188 1190 - 1191 1192 1191 1193 1194 1195 1194 1196 - 1197 1198 1197 1199 1200 1201 1200 1202 - 1203 1204 1203 1205 1206 1207 1206 1208 - 1209 1210 1209 1211 1212 1213 1212 1214 - 1215 1216 1215 1217 1218 1219 1218 1220 - 1221 1222 1221 1223 1224 1225 1224 1226 - 1227 1228 1227 1229 1230 1231 1230 1232 - 1233 1234 1233 1235 1236 1237 1236 1238 - 1239 1240 1239 1241 1242 1243 1242 1244 - 1245 1246 1245 1247 1248 1249 1248 1250 - 1251 1252 1251 1253 1254 1255 1254 1256 - 1257 1258 1257 1259 1260 1261 1260 1262 - 1263 1264 1263 1265 1266 1267 1266 1268 - 1269 1270 1269 1271 1272 1273 1272 1274 - 1275 1276 1275 1277 1278 1279 1278 1280 - 1281 1282 1281 1283 1284 1285 1284 1286 - 1287 1288 1287 1289 1290 1291 1290 1292 - 1293 1294 1293 1295 1296 1297 1296 1298 - 1299 1300 1299 1301 1302 1303 1302 1304 - 1305 1306 1305 1307 1308 1309 1308 1310 - 1311 1312 1311 1313 1314 1315 1314 1316 - 1317 1318 1317 1319 1320 1321 1320 1322 - 1323 1324 1323 1325 1326 1327 1326 1328 - 1329 1330 1329 1331 1332 1333 1332 1334 - 1335 1336 1335 1337 1338 1339 1338 1340 - 1341 1342 1341 1343 1344 1345 1344 1346 - 1347 1348 1347 1349 1350 1351 1350 1352 - 1353 1354 1353 1355 1356 1357 1356 1358 - 1359 1360 1359 1361 1362 1363 1362 1364 - 1365 1366 1365 1367 1368 1369 1368 1370 - 1371 1372 1371 1373 1374 1375 1374 1376 - 1377 1378 1377 1379 1380 1381 1380 1382 - 1383 1384 1383 1385 1386 1387 1386 1388 - 1389 1390 1389 1391 1392 1393 1392 1394 - 1395 1396 1395 1397 1398 1399 1398 1400 - 1401 1402 1401 1403 1404 1405 1404 1406 - 1407 1408 1407 1409 1410 1411 1410 1412 - 1413 1414 1413 1415 1416 1417 1416 1418 - 1419 1420 1419 1421 1422 1423 1422 1424 - 1425 1426 1425 1427 1428 1429 1428 1430 - 1431 1432 1431 1433 1434 1435 1434 1436 - 1437 1438 1437 1439 1440 1441 1440 1442 - 1443 1444 1443 1445 1446 1447 1446 1448 - 1449 1450 1449 1451 1452 1453 1452 1454 - 1455 1456 1455 1457 1458 1459 1458 1460 - 1461 1462 1461 1463 1464 1465 1464 1466 - 1467 1468 1467 1469 1470 1471 1470 1472 - 1473 1474 1473 1475 1476 1477 1476 1478 - 1479 1480 1479 1481 1482 1483 1482 1484 - 1485 1486 1485 1487 1488 1489 1488 1490 - 1491 1492 1491 1493 1494 1495 1494 1496 - 1497 1498 1497 1499 1500 1501 1500 1502 - 1503 1504 1503 1505 1506 1507 1506 1508 - 1509 1510 1509 1511 1512 1513 1512 1514 - 1515 1516 1515 1517 1518 1519 1518 1520 - 1521 1522 1521 1523 1524 1525 1524 1526 - 1527 1528 1527 1529 1530 1531 1530 1532 - 1533 1534 1533 1535 1536 1537 1536 1538 - 1539 1540 1539 1541 1542 1543 1542 1544 - 1545 1546 1545 1547 1548 1549 1548 1550 - 1551 1552 1551 1553 1554 1555 1554 1556 - 1557 1558 1557 1559 1560 1561 1560 1562 - 1563 1564 1563 1565 1566 1567 1566 1568 - 1569 1570 1569 1571 1572 1573 1572 1574 - 1575 1576 1575 1577 1578 1579 1578 1580 - 1581 1582 1581 1583 1584 1585 1584 1586 - 1587 1588 1587 1589 1590 1591 1590 1592 - 1593 1594 1593 1595 1596 1597 1596 1598 - 1599 1600 1599 1601 1602 1603 1602 1604 - 1605 1606 1605 1607 1608 1609 1608 1610 - 1611 1612 1611 1613 1614 1615 1614 1616 - 1617 1618 1617 1619 1620 1621 1620 1622 - 1623 1624 1623 1625 1626 1627 1626 1628 - 1629 1630 1629 1631 1632 1633 1632 1634 - 1635 1636 1635 1637 1638 1639 1638 1640 - 1641 1642 1641 1643 1644 1645 1644 1646 - 1647 1648 1647 1649 1650 1651 1650 1652 - 1653 1654 1653 1655 1656 1657 1656 1658 - 1659 1660 1659 1661 1662 1663 1662 1664 - 1665 1666 1665 1667 1668 1669 1668 1670 - 1671 1672 1671 1673 1674 1675 1674 1676 - 1677 1678 1677 1679 1680 1681 1680 1682 - 1683 1684 1683 1685 1686 1687 1686 1688 - 1689 1690 1689 1691 1692 1693 1692 1694 - 1695 1696 1695 1697 1698 1699 1698 1700 - 1701 1702 1701 1703 1704 1705 1704 1706 - 1707 1708 1707 1709 1710 1711 1710 1712 - 1713 1714 1713 1715 1716 1717 1716 1718 - 1719 1720 1719 1721 1722 1723 1722 1724 - 1725 1726 1725 1727 1728 1729 1728 1730 - 1731 1732 1731 1733 1734 1735 1734 1736 - 1737 1738 1737 1739 1740 1741 1740 1742 - 1743 1744 1743 1745 1746 1747 1746 1748 - 1749 1750 1749 1751 1752 1753 1752 1754 - 1755 1756 1755 1757 1758 1759 1758 1760 - 1761 1762 1761 1763 1764 1765 1764 1766 - 1767 1768 1767 1769 1770 1771 1770 1772 - 1773 1774 1773 1775 1776 1777 1776 1778 - 1779 1780 1779 1781 1782 1783 1782 1784 - 1785 1786 1785 1787 1788 1789 1788 1790 - 1791 1792 1791 1793 1794 1795 1794 1796 - 1797 1798 1797 1799 1800 1801 1800 1802 - 1803 1804 1803 1805 1806 1807 1806 1808 - 1809 1810 1809 1811 1812 1813 1812 1814 - 1815 1816 1815 1817 1818 1819 1818 1820 - 1821 1822 1821 1823 1824 1825 1824 1826 - 1827 1828 1827 1829 1830 1831 1830 1832 - 1833 1834 1833 1835 1836 1837 1836 1838 - 1839 1840 1839 1841 1842 1843 1842 1844 - 1845 1846 1845 1847 1848 1849 1848 1850 - 1851 1852 1851 1853 1854 1855 1854 1856 - 1857 1858 1857 1859 1860 1861 1860 1862 - 1863 1864 1863 1865 1866 1867 1866 1868 - 1869 1870 1869 1871 1872 1873 1872 1874 - 1875 1876 1875 1877 1878 1879 1878 1880 - 1881 1882 1881 1883 1884 1885 1884 1886 - 1887 1888 1887 1889 1890 1891 1890 1892 - 1893 1894 1893 1895 1896 1897 1896 1898 - 1899 1900 1899 1901 1902 1903 1902 1904 - 1905 1906 1905 1907 1908 1909 1908 1910 - 1911 1912 1911 1913 1914 1915 1914 1916 - 1917 1918 1917 1919 1920 1921 1920 1922 - 1923 1924 1923 1925 1926 1927 1926 1928 - 1929 1930 1929 1931 1932 1933 1932 1934 - 1935 1936 1935 1937 1938 1939 1938 1940 - 1941 1942 1941 1943 1944 1945 1944 1946 - 1947 1948 1947 1949 1950 1951 1950 1952 - 1953 1954 1953 1955 1956 1957 1956 1958 - 1959 1960 1959 1961 1962 1963 1962 1964 - 1965 1966 1965 1967 1968 1969 1968 1970 - 1971 1972 1971 1973 1974 1975 1974 1976 - 1977 1978 1977 1979 1980 1981 1980 1982 - 1983 1984 1983 1985 1986 1987 1986 1988 - 1989 1990 1989 1991 1992 1993 1992 1994 - 1995 1996 1995 1997 1998 1999 1998 2000 - 2001 2002 2001 2003 2004 2005 2004 2006 - 2007 2008 2007 2009 2010 2011 2010 2012 - 2013 2014 2013 2015 2016 2017 2016 2018 - 2019 2020 2019 2021 2022 2023 2022 2024 - 2025 2026 2025 2027 2028 2029 2028 2030 - 2031 2032 2031 2033 2034 2035 2034 2036 - 2037 2038 2037 2039 2040 2041 2040 2042 - 2043 2044 2043 2045 2046 2047 2046 2048 - 2049 2050 2049 2051 2052 2053 2052 2054 - 2055 2056 2055 2057 2058 2059 2058 2060 - 2061 2062 2061 2063 2064 2065 2064 2066 - 2067 2068 2067 2069 2070 2071 2070 2072 - 2073 2074 2073 2075 2076 2077 2076 2078 - 2079 2080 2079 2081 2082 2083 2082 2084 - 2085 2086 2085 2087 2088 2089 2088 2090 - 2091 2092 2091 2093 2094 2095 2094 2096 - 2097 2098 2097 2099 2100 2101 2100 2102 - 2103 2104 2103 2105 2106 2107 2106 2108 - 2109 2110 2109 2111 2112 2113 2112 2114 - 2115 2116 2115 2117 2118 2119 2118 2120 - 2121 2122 2121 2123 2124 2125 2124 2126 - 2127 2128 2127 2129 2130 2131 2130 2132 - 2133 2134 2133 2135 2136 2137 2136 2138 - 2139 2140 2139 2141 2142 2143 2142 2144 - 2145 2146 2145 2147 2148 2149 2148 2150 - 2151 2152 2151 2153 2154 2155 2154 2156 - 2157 2158 2157 2159 2160 2161 2160 2162 - 2163 2164 2163 2165 2166 2167 2166 2168 - 2169 2170 2169 2171 2172 2173 2172 2174 - 2175 2176 2175 2177 2178 2179 2178 2180 - 2181 2182 2181 2183 2184 2185 2184 2186 - 2187 2188 2187 2189 2190 2191 2190 2192 - 2193 2194 2193 2195 2196 2197 2196 2198 - 2199 2200 2199 2201 2202 2203 2202 2204 - 2205 2206 2205 2207 2208 2209 2208 2210 - 2211 2212 2211 2213 2214 2215 2214 2216 - 2217 2218 2217 2219 2220 2221 2220 2222 - 2223 2224 2223 2225 2226 2227 2226 2228 - 2229 2230 2229 2231 2232 2233 2232 2234 - 2235 2236 2235 2237 2238 2239 2238 2240 - 2241 2242 2241 2243 2244 2245 2244 2246 - 2247 2248 2247 2249 2250 2251 2250 2252 - 2253 2254 2253 2255 2256 2257 2256 2258 - 2259 2260 2259 2261 2262 2263 2262 2264 - 2265 2266 2265 2267 2268 2269 2268 2270 - 2271 2272 2271 2273 2274 2275 2274 2276 - 2277 2278 2277 2279 2280 2281 2280 2282 - 2283 2284 2283 2285 2286 2287 2286 2288 - 2289 2290 2289 2291 2292 2293 2292 2294 - 2295 2296 2295 2297 2298 2299 2298 2300 - 2301 2302 2301 2303 2304 2305 2304 2306 - 2307 2308 2307 2309 2310 2311 2310 2312 - 2313 2314 2313 2315 2316 2317 2316 2318 - 2319 2320 2319 2321 2322 2323 2322 2324 - 2325 2326 2325 2327 2328 2329 2328 2330 - 2331 2332 2331 2333 2334 2335 2334 2336 - 2337 2338 2337 2339 2340 2341 2340 2342 - 2343 2344 2343 2345 2346 2347 2346 2348 - 2349 2350 2349 2351 2352 2353 2352 2354 - 2355 2356 2355 2357 2358 2359 2358 2360 - 2361 2362 2361 2363 2364 2365 2364 2366 - 2367 2368 2367 2369 2370 2371 2370 2372 - 2373 2374 2373 2375 2376 2377 2376 2378 - 2379 2380 2379 2381 2382 2383 2382 2384 - 2385 2386 2385 2387 2388 2389 2388 2390 - 2391 2392 2391 2393 2394 2395 2394 2396 - 2397 2398 2397 2399 2400 2401 2400 2402 - 2403 2404 2403 2405 2406 2407 2406 2408 - 2409 2410 2409 2411 2412 2413 2412 2414 - 2415 2416 2415 2417 2418 2419 2418 2420 - 2421 2422 2421 2423 2424 2425 2424 2426 - 2427 2428 2427 2429 2430 2431 2430 2432 - 2433 2434 2433 2435 2436 2437 2436 2438 - 2439 2440 2439 2441 2442 2443 2442 2444 - 2445 2446 2445 2447 2448 2449 2448 2450 - 2451 2452 2451 2453 2454 2455 2454 2456 - 2457 2458 2457 2459 2460 2461 2460 2462 - 2463 2464 2463 2465 2466 2467 2466 2468 - 2469 2470 2469 2471 2472 2473 2472 2474 - 2475 2476 2475 2477 2478 2479 2478 2480 - 2481 2482 2481 2483 2484 2485 2484 2486 - 2487 2488 2487 2489 2490 2491 2490 2492 - 2493 2494 2493 2495 2496 2497 2496 2498 - 2499 2500 2499 2501 2502 2503 2502 2504 - 2505 2506 2505 2507 2508 2509 2508 2510 - 2511 2512 2511 2513 2514 2515 2514 2516 - 2517 2518 2517 2519 2520 2521 2520 2522 - 2523 2524 2523 2525 2526 2527 2526 2528 - 2529 2530 2529 2531 2532 2533 2532 2534 - 2535 2536 2535 2537 2538 2539 2538 2540 - 2541 2542 2541 2543 2544 2545 2544 2546 - 2547 2548 2547 2549 2550 2551 2550 2552 - 2553 2554 2553 2555 2556 2557 2556 2558 - - 850 !NACC: acceptors - 9 0 12 0 15 0 18 0 - 21 0 24 0 27 0 30 0 - 33 0 36 0 39 0 42 0 - 45 0 48 0 51 0 54 0 - 57 0 60 0 63 0 66 0 - 69 0 72 0 75 0 78 0 - 81 0 84 0 87 0 90 0 - 93 0 96 0 99 0 102 0 - 105 0 108 0 111 0 114 0 - 117 0 120 0 123 0 126 0 - 129 0 132 0 135 0 138 0 - 141 0 144 0 147 0 150 0 - 153 0 156 0 159 0 162 0 - 165 0 168 0 171 0 174 0 - 177 0 180 0 183 0 186 0 - 189 0 192 0 195 0 198 0 - 201 0 204 0 207 0 210 0 - 213 0 216 0 219 0 222 0 - 225 0 228 0 231 0 234 0 - 237 0 240 0 243 0 246 0 - 249 0 252 0 255 0 258 0 - 261 0 264 0 267 0 270 0 - 273 0 276 0 279 0 282 0 - 285 0 288 0 291 0 294 0 - 297 0 300 0 303 0 306 0 - 309 0 312 0 315 0 318 0 - 321 0 324 0 327 0 330 0 - 333 0 336 0 339 0 342 0 - 345 0 348 0 351 0 354 0 - 357 0 360 0 363 0 366 0 - 369 0 372 0 375 0 378 0 - 381 0 384 0 387 0 390 0 - 393 0 396 0 399 0 402 0 - 405 0 408 0 411 0 414 0 - 417 0 420 0 423 0 426 0 - 429 0 432 0 435 0 438 0 - 441 0 444 0 447 0 450 0 - 453 0 456 0 459 0 462 0 - 465 0 468 0 471 0 474 0 - 477 0 480 0 483 0 486 0 - 489 0 492 0 495 0 498 0 - 501 0 504 0 507 0 510 0 - 513 0 516 0 519 0 522 0 - 525 0 528 0 531 0 534 0 - 537 0 540 0 543 0 546 0 - 549 0 552 0 555 0 558 0 - 561 0 564 0 567 0 570 0 - 573 0 576 0 579 0 582 0 - 585 0 588 0 591 0 594 0 - 597 0 600 0 603 0 606 0 - 609 0 612 0 615 0 618 0 - 621 0 624 0 627 0 630 0 - 633 0 636 0 639 0 642 0 - 645 0 648 0 651 0 654 0 - 657 0 660 0 663 0 666 0 - 669 0 672 0 675 0 678 0 - 681 0 684 0 687 0 690 0 - 693 0 696 0 699 0 702 0 - 705 0 708 0 711 0 714 0 - 717 0 720 0 723 0 726 0 - 729 0 732 0 735 0 738 0 - 741 0 744 0 747 0 750 0 - 753 0 756 0 759 0 762 0 - 765 0 768 0 771 0 774 0 - 777 0 780 0 783 0 786 0 - 789 0 792 0 795 0 798 0 - 801 0 804 0 807 0 810 0 - 813 0 816 0 819 0 822 0 - 825 0 828 0 831 0 834 0 - 837 0 840 0 843 0 846 0 - 849 0 852 0 855 0 858 0 - 861 0 864 0 867 0 870 0 - 873 0 876 0 879 0 882 0 - 885 0 888 0 891 0 894 0 - 897 0 900 0 903 0 906 0 - 909 0 912 0 915 0 918 0 - 921 0 924 0 927 0 930 0 - 933 0 936 0 939 0 942 0 - 945 0 948 0 951 0 954 0 - 957 0 960 0 963 0 966 0 - 969 0 972 0 975 0 978 0 - 981 0 984 0 987 0 990 0 - 993 0 996 0 999 0 1002 0 - 1005 0 1008 0 1011 0 1014 0 - 1017 0 1020 0 1023 0 1026 0 - 1029 0 1032 0 1035 0 1038 0 - 1041 0 1044 0 1047 0 1050 0 - 1053 0 1056 0 1059 0 1062 0 - 1065 0 1068 0 1071 0 1074 0 - 1077 0 1080 0 1083 0 1086 0 - 1089 0 1092 0 1095 0 1098 0 - 1101 0 1104 0 1107 0 1110 0 - 1113 0 1116 0 1119 0 1122 0 - 1125 0 1128 0 1131 0 1134 0 - 1137 0 1140 0 1143 0 1146 0 - 1149 0 1152 0 1155 0 1158 0 - 1161 0 1164 0 1167 0 1170 0 - 1173 0 1176 0 1179 0 1182 0 - 1185 0 1188 0 1191 0 1194 0 - 1197 0 1200 0 1203 0 1206 0 - 1209 0 1212 0 1215 0 1218 0 - 1221 0 1224 0 1227 0 1230 0 - 1233 0 1236 0 1239 0 1242 0 - 1245 0 1248 0 1251 0 1254 0 - 1257 0 1260 0 1263 0 1266 0 - 1269 0 1272 0 1275 0 1278 0 - 1281 0 1284 0 1287 0 1290 0 - 1293 0 1296 0 1299 0 1302 0 - 1305 0 1308 0 1311 0 1314 0 - 1317 0 1320 0 1323 0 1326 0 - 1329 0 1332 0 1335 0 1338 0 - 1341 0 1344 0 1347 0 1350 0 - 1353 0 1356 0 1359 0 1362 0 - 1365 0 1368 0 1371 0 1374 0 - 1377 0 1380 0 1383 0 1386 0 - 1389 0 1392 0 1395 0 1398 0 - 1401 0 1404 0 1407 0 1410 0 - 1413 0 1416 0 1419 0 1422 0 - 1425 0 1428 0 1431 0 1434 0 - 1437 0 1440 0 1443 0 1446 0 - 1449 0 1452 0 1455 0 1458 0 - 1461 0 1464 0 1467 0 1470 0 - 1473 0 1476 0 1479 0 1482 0 - 1485 0 1488 0 1491 0 1494 0 - 1497 0 1500 0 1503 0 1506 0 - 1509 0 1512 0 1515 0 1518 0 - 1521 0 1524 0 1527 0 1530 0 - 1533 0 1536 0 1539 0 1542 0 - 1545 0 1548 0 1551 0 1554 0 - 1557 0 1560 0 1563 0 1566 0 - 1569 0 1572 0 1575 0 1578 0 - 1581 0 1584 0 1587 0 1590 0 - 1593 0 1596 0 1599 0 1602 0 - 1605 0 1608 0 1611 0 1614 0 - 1617 0 1620 0 1623 0 1626 0 - 1629 0 1632 0 1635 0 1638 0 - 1641 0 1644 0 1647 0 1650 0 - 1653 0 1656 0 1659 0 1662 0 - 1665 0 1668 0 1671 0 1674 0 - 1677 0 1680 0 1683 0 1686 0 - 1689 0 1692 0 1695 0 1698 0 - 1701 0 1704 0 1707 0 1710 0 - 1713 0 1716 0 1719 0 1722 0 - 1725 0 1728 0 1731 0 1734 0 - 1737 0 1740 0 1743 0 1746 0 - 1749 0 1752 0 1755 0 1758 0 - 1761 0 1764 0 1767 0 1770 0 - 1773 0 1776 0 1779 0 1782 0 - 1785 0 1788 0 1791 0 1794 0 - 1797 0 1800 0 1803 0 1806 0 - 1809 0 1812 0 1815 0 1818 0 - 1821 0 1824 0 1827 0 1830 0 - 1833 0 1836 0 1839 0 1842 0 - 1845 0 1848 0 1851 0 1854 0 - 1857 0 1860 0 1863 0 1866 0 - 1869 0 1872 0 1875 0 1878 0 - 1881 0 1884 0 1887 0 1890 0 - 1893 0 1896 0 1899 0 1902 0 - 1905 0 1908 0 1911 0 1914 0 - 1917 0 1920 0 1923 0 1926 0 - 1929 0 1932 0 1935 0 1938 0 - 1941 0 1944 0 1947 0 1950 0 - 1953 0 1956 0 1959 0 1962 0 - 1965 0 1968 0 1971 0 1974 0 - 1977 0 1980 0 1983 0 1986 0 - 1989 0 1992 0 1995 0 1998 0 - 2001 0 2004 0 2007 0 2010 0 - 2013 0 2016 0 2019 0 2022 0 - 2025 0 2028 0 2031 0 2034 0 - 2037 0 2040 0 2043 0 2046 0 - 2049 0 2052 0 2055 0 2058 0 - 2061 0 2064 0 2067 0 2070 0 - 2073 0 2076 0 2079 0 2082 0 - 2085 0 2088 0 2091 0 2094 0 - 2097 0 2100 0 2103 0 2106 0 - 2109 0 2112 0 2115 0 2118 0 - 2121 0 2124 0 2127 0 2130 0 - 2133 0 2136 0 2139 0 2142 0 - 2145 0 2148 0 2151 0 2154 0 - 2157 0 2160 0 2163 0 2166 0 - 2169 0 2172 0 2175 0 2178 0 - 2181 0 2184 0 2187 0 2190 0 - 2193 0 2196 0 2199 0 2202 0 - 2205 0 2208 0 2211 0 2214 0 - 2217 0 2220 0 2223 0 2226 0 - 2229 0 2232 0 2235 0 2238 0 - 2241 0 2244 0 2247 0 2250 0 - 2253 0 2256 0 2259 0 2262 0 - 2265 0 2268 0 2271 0 2274 0 - 2277 0 2280 0 2283 0 2286 0 - 2289 0 2292 0 2295 0 2298 0 - 2301 0 2304 0 2307 0 2310 0 - 2313 0 2316 0 2319 0 2322 0 - 2325 0 2328 0 2331 0 2334 0 - 2337 0 2340 0 2343 0 2346 0 - 2349 0 2352 0 2355 0 2358 0 - 2361 0 2364 0 2367 0 2370 0 - 2373 0 2376 0 2379 0 2382 0 - 2385 0 2388 0 2391 0 2394 0 - 2397 0 2400 0 2403 0 2406 0 - 2409 0 2412 0 2415 0 2418 0 - 2421 0 2424 0 2427 0 2430 0 - 2433 0 2436 0 2439 0 2442 0 - 2445 0 2448 0 2451 0 2454 0 - 2457 0 2460 0 2463 0 2466 0 - 2469 0 2472 0 2475 0 2478 0 - 2481 0 2484 0 2487 0 2490 0 - 2493 0 2496 0 2499 0 2502 0 - 2505 0 2508 0 2511 0 2514 0 - 2517 0 2520 0 2523 0 2526 0 - 2529 0 2532 0 2535 0 2538 0 - 2541 0 2544 0 2547 0 2550 0 - 2553 0 2556 0 - - 0 !NNB - - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 - - 851 0 !NGRP NST2 - 0 1 0 8 1 0 11 1 0 - 14 1 0 17 1 0 20 1 0 - 23 1 0 26 1 0 29 1 0 - 32 1 0 35 1 0 38 1 0 - 41 1 0 44 1 0 47 1 0 - 50 1 0 53 1 0 56 1 0 - 59 1 0 62 1 0 65 1 0 - 68 1 0 71 1 0 74 1 0 - 77 1 0 80 1 0 83 1 0 - 86 1 0 89 1 0 92 1 0 - 95 1 0 98 1 0 101 1 0 - 104 1 0 107 1 0 110 1 0 - 113 1 0 116 1 0 119 1 0 - 122 1 0 125 1 0 128 1 0 - 131 1 0 134 1 0 137 1 0 - 140 1 0 143 1 0 146 1 0 - 149 1 0 152 1 0 155 1 0 - 158 1 0 161 1 0 164 1 0 - 167 1 0 170 1 0 173 1 0 - 176 1 0 179 1 0 182 1 0 - 185 1 0 188 1 0 191 1 0 - 194 1 0 197 1 0 200 1 0 - 203 1 0 206 1 0 209 1 0 - 212 1 0 215 1 0 218 1 0 - 221 1 0 224 1 0 227 1 0 - 230 1 0 233 1 0 236 1 0 - 239 1 0 242 1 0 245 1 0 - 248 1 0 251 1 0 254 1 0 - 257 1 0 260 1 0 263 1 0 - 266 1 0 269 1 0 272 1 0 - 275 1 0 278 1 0 281 1 0 - 284 1 0 287 1 0 290 1 0 - 293 1 0 296 1 0 299 1 0 - 302 1 0 305 1 0 308 1 0 - 311 1 0 314 1 0 317 1 0 - 320 1 0 323 1 0 326 1 0 - 329 1 0 332 1 0 335 1 0 - 338 1 0 341 1 0 344 1 0 - 347 1 0 350 1 0 353 1 0 - 356 1 0 359 1 0 362 1 0 - 365 1 0 368 1 0 371 1 0 - 374 1 0 377 1 0 380 1 0 - 383 1 0 386 1 0 389 1 0 - 392 1 0 395 1 0 398 1 0 - 401 1 0 404 1 0 407 1 0 - 410 1 0 413 1 0 416 1 0 - 419 1 0 422 1 0 425 1 0 - 428 1 0 431 1 0 434 1 0 - 437 1 0 440 1 0 443 1 0 - 446 1 0 449 1 0 452 1 0 - 455 1 0 458 1 0 461 1 0 - 464 1 0 467 1 0 470 1 0 - 473 1 0 476 1 0 479 1 0 - 482 1 0 485 1 0 488 1 0 - 491 1 0 494 1 0 497 1 0 - 500 1 0 503 1 0 506 1 0 - 509 1 0 512 1 0 515 1 0 - 518 1 0 521 1 0 524 1 0 - 527 1 0 530 1 0 533 1 0 - 536 1 0 539 1 0 542 1 0 - 545 1 0 548 1 0 551 1 0 - 554 1 0 557 1 0 560 1 0 - 563 1 0 566 1 0 569 1 0 - 572 1 0 575 1 0 578 1 0 - 581 1 0 584 1 0 587 1 0 - 590 1 0 593 1 0 596 1 0 - 599 1 0 602 1 0 605 1 0 - 608 1 0 611 1 0 614 1 0 - 617 1 0 620 1 0 623 1 0 - 626 1 0 629 1 0 632 1 0 - 635 1 0 638 1 0 641 1 0 - 644 1 0 647 1 0 650 1 0 - 653 1 0 656 1 0 659 1 0 - 662 1 0 665 1 0 668 1 0 - 671 1 0 674 1 0 677 1 0 - 680 1 0 683 1 0 686 1 0 - 689 1 0 692 1 0 695 1 0 - 698 1 0 701 1 0 704 1 0 - 707 1 0 710 1 0 713 1 0 - 716 1 0 719 1 0 722 1 0 - 725 1 0 728 1 0 731 1 0 - 734 1 0 737 1 0 740 1 0 - 743 1 0 746 1 0 749 1 0 - 752 1 0 755 1 0 758 1 0 - 761 1 0 764 1 0 767 1 0 - 770 1 0 773 1 0 776 1 0 - 779 1 0 782 1 0 785 1 0 - 788 1 0 791 1 0 794 1 0 - 797 1 0 800 1 0 803 1 0 - 806 1 0 809 1 0 812 1 0 - 815 1 0 818 1 0 821 1 0 - 824 1 0 827 1 0 830 1 0 - 833 1 0 836 1 0 839 1 0 - 842 1 0 845 1 0 848 1 0 - 851 1 0 854 1 0 857 1 0 - 860 1 0 863 1 0 866 1 0 - 869 1 0 872 1 0 875 1 0 - 878 1 0 881 1 0 884 1 0 - 887 1 0 890 1 0 893 1 0 - 896 1 0 899 1 0 902 1 0 - 905 1 0 908 1 0 911 1 0 - 914 1 0 917 1 0 920 1 0 - 923 1 0 926 1 0 929 1 0 - 932 1 0 935 1 0 938 1 0 - 941 1 0 944 1 0 947 1 0 - 950 1 0 953 1 0 956 1 0 - 959 1 0 962 1 0 965 1 0 - 968 1 0 971 1 0 974 1 0 - 977 1 0 980 1 0 983 1 0 - 986 1 0 989 1 0 992 1 0 - 995 1 0 998 1 0 1001 1 0 - 1004 1 0 1007 1 0 1010 1 0 - 1013 1 0 1016 1 0 1019 1 0 - 1022 1 0 1025 1 0 1028 1 0 - 1031 1 0 1034 1 0 1037 1 0 - 1040 1 0 1043 1 0 1046 1 0 - 1049 1 0 1052 1 0 1055 1 0 - 1058 1 0 1061 1 0 1064 1 0 - 1067 1 0 1070 1 0 1073 1 0 - 1076 1 0 1079 1 0 1082 1 0 - 1085 1 0 1088 1 0 1091 1 0 - 1094 1 0 1097 1 0 1100 1 0 - 1103 1 0 1106 1 0 1109 1 0 - 1112 1 0 1115 1 0 1118 1 0 - 1121 1 0 1124 1 0 1127 1 0 - 1130 1 0 1133 1 0 1136 1 0 - 1139 1 0 1142 1 0 1145 1 0 - 1148 1 0 1151 1 0 1154 1 0 - 1157 1 0 1160 1 0 1163 1 0 - 1166 1 0 1169 1 0 1172 1 0 - 1175 1 0 1178 1 0 1181 1 0 - 1184 1 0 1187 1 0 1190 1 0 - 1193 1 0 1196 1 0 1199 1 0 - 1202 1 0 1205 1 0 1208 1 0 - 1211 1 0 1214 1 0 1217 1 0 - 1220 1 0 1223 1 0 1226 1 0 - 1229 1 0 1232 1 0 1235 1 0 - 1238 1 0 1241 1 0 1244 1 0 - 1247 1 0 1250 1 0 1253 1 0 - 1256 1 0 1259 1 0 1262 1 0 - 1265 1 0 1268 1 0 1271 1 0 - 1274 1 0 1277 1 0 1280 1 0 - 1283 1 0 1286 1 0 1289 1 0 - 1292 1 0 1295 1 0 1298 1 0 - 1301 1 0 1304 1 0 1307 1 0 - 1310 1 0 1313 1 0 1316 1 0 - 1319 1 0 1322 1 0 1325 1 0 - 1328 1 0 1331 1 0 1334 1 0 - 1337 1 0 1340 1 0 1343 1 0 - 1346 1 0 1349 1 0 1352 1 0 - 1355 1 0 1358 1 0 1361 1 0 - 1364 1 0 1367 1 0 1370 1 0 - 1373 1 0 1376 1 0 1379 1 0 - 1382 1 0 1385 1 0 1388 1 0 - 1391 1 0 1394 1 0 1397 1 0 - 1400 1 0 1403 1 0 1406 1 0 - 1409 1 0 1412 1 0 1415 1 0 - 1418 1 0 1421 1 0 1424 1 0 - 1427 1 0 1430 1 0 1433 1 0 - 1436 1 0 1439 1 0 1442 1 0 - 1445 1 0 1448 1 0 1451 1 0 - 1454 1 0 1457 1 0 1460 1 0 - 1463 1 0 1466 1 0 1469 1 0 - 1472 1 0 1475 1 0 1478 1 0 - 1481 1 0 1484 1 0 1487 1 0 - 1490 1 0 1493 1 0 1496 1 0 - 1499 1 0 1502 1 0 1505 1 0 - 1508 1 0 1511 1 0 1514 1 0 - 1517 1 0 1520 1 0 1523 1 0 - 1526 1 0 1529 1 0 1532 1 0 - 1535 1 0 1538 1 0 1541 1 0 - 1544 1 0 1547 1 0 1550 1 0 - 1553 1 0 1556 1 0 1559 1 0 - 1562 1 0 1565 1 0 1568 1 0 - 1571 1 0 1574 1 0 1577 1 0 - 1580 1 0 1583 1 0 1586 1 0 - 1589 1 0 1592 1 0 1595 1 0 - 1598 1 0 1601 1 0 1604 1 0 - 1607 1 0 1610 1 0 1613 1 0 - 1616 1 0 1619 1 0 1622 1 0 - 1625 1 0 1628 1 0 1631 1 0 - 1634 1 0 1637 1 0 1640 1 0 - 1643 1 0 1646 1 0 1649 1 0 - 1652 1 0 1655 1 0 1658 1 0 - 1661 1 0 1664 1 0 1667 1 0 - 1670 1 0 1673 1 0 1676 1 0 - 1679 1 0 1682 1 0 1685 1 0 - 1688 1 0 1691 1 0 1694 1 0 - 1697 1 0 1700 1 0 1703 1 0 - 1706 1 0 1709 1 0 1712 1 0 - 1715 1 0 1718 1 0 1721 1 0 - 1724 1 0 1727 1 0 1730 1 0 - 1733 1 0 1736 1 0 1739 1 0 - 1742 1 0 1745 1 0 1748 1 0 - 1751 1 0 1754 1 0 1757 1 0 - 1760 1 0 1763 1 0 1766 1 0 - 1769 1 0 1772 1 0 1775 1 0 - 1778 1 0 1781 1 0 1784 1 0 - 1787 1 0 1790 1 0 1793 1 0 - 1796 1 0 1799 1 0 1802 1 0 - 1805 1 0 1808 1 0 1811 1 0 - 1814 1 0 1817 1 0 1820 1 0 - 1823 1 0 1826 1 0 1829 1 0 - 1832 1 0 1835 1 0 1838 1 0 - 1841 1 0 1844 1 0 1847 1 0 - 1850 1 0 1853 1 0 1856 1 0 - 1859 1 0 1862 1 0 1865 1 0 - 1868 1 0 1871 1 0 1874 1 0 - 1877 1 0 1880 1 0 1883 1 0 - 1886 1 0 1889 1 0 1892 1 0 - 1895 1 0 1898 1 0 1901 1 0 - 1904 1 0 1907 1 0 1910 1 0 - 1913 1 0 1916 1 0 1919 1 0 - 1922 1 0 1925 1 0 1928 1 0 - 1931 1 0 1934 1 0 1937 1 0 - 1940 1 0 1943 1 0 1946 1 0 - 1949 1 0 1952 1 0 1955 1 0 - 1958 1 0 1961 1 0 1964 1 0 - 1967 1 0 1970 1 0 1973 1 0 - 1976 1 0 1979 1 0 1982 1 0 - 1985 1 0 1988 1 0 1991 1 0 - 1994 1 0 1997 1 0 2000 1 0 - 2003 1 0 2006 1 0 2009 1 0 - 2012 1 0 2015 1 0 2018 1 0 - 2021 1 0 2024 1 0 2027 1 0 - 2030 1 0 2033 1 0 2036 1 0 - 2039 1 0 2042 1 0 2045 1 0 - 2048 1 0 2051 1 0 2054 1 0 - 2057 1 0 2060 1 0 2063 1 0 - 2066 1 0 2069 1 0 2072 1 0 - 2075 1 0 2078 1 0 2081 1 0 - 2084 1 0 2087 1 0 2090 1 0 - 2093 1 0 2096 1 0 2099 1 0 - 2102 1 0 2105 1 0 2108 1 0 - 2111 1 0 2114 1 0 2117 1 0 - 2120 1 0 2123 1 0 2126 1 0 - 2129 1 0 2132 1 0 2135 1 0 - 2138 1 0 2141 1 0 2144 1 0 - 2147 1 0 2150 1 0 2153 1 0 - 2156 1 0 2159 1 0 2162 1 0 - 2165 1 0 2168 1 0 2171 1 0 - 2174 1 0 2177 1 0 2180 1 0 - 2183 1 0 2186 1 0 2189 1 0 - 2192 1 0 2195 1 0 2198 1 0 - 2201 1 0 2204 1 0 2207 1 0 - 2210 1 0 2213 1 0 2216 1 0 - 2219 1 0 2222 1 0 2225 1 0 - 2228 1 0 2231 1 0 2234 1 0 - 2237 1 0 2240 1 0 2243 1 0 - 2246 1 0 2249 1 0 2252 1 0 - 2255 1 0 2258 1 0 2261 1 0 - 2264 1 0 2267 1 0 2270 1 0 - 2273 1 0 2276 1 0 2279 1 0 - 2282 1 0 2285 1 0 2288 1 0 - 2291 1 0 2294 1 0 2297 1 0 - 2300 1 0 2303 1 0 2306 1 0 - 2309 1 0 2312 1 0 2315 1 0 - 2318 1 0 2321 1 0 2324 1 0 - 2327 1 0 2330 1 0 2333 1 0 - 2336 1 0 2339 1 0 2342 1 0 - 2345 1 0 2348 1 0 2351 1 0 - 2354 1 0 2357 1 0 2360 1 0 - 2363 1 0 2366 1 0 2369 1 0 - 2372 1 0 2375 1 0 2378 1 0 - 2381 1 0 2384 1 0 2387 1 0 - 2390 1 0 2393 1 0 2396 1 0 - 2399 1 0 2402 1 0 2405 1 0 - 2408 1 0 2411 1 0 2414 1 0 - 2417 1 0 2420 1 0 2423 1 0 - 2426 1 0 2429 1 0 2432 1 0 - 2435 1 0 2438 1 0 2441 1 0 - 2444 1 0 2447 1 0 2450 1 0 - 2453 1 0 2456 1 0 2459 1 0 - 2462 1 0 2465 1 0 2468 1 0 - 2471 1 0 2474 1 0 2477 1 0 - 2480 1 0 2483 1 0 2486 1 0 - 2489 1 0 2492 1 0 2495 1 0 - 2498 1 0 2501 1 0 2504 1 0 - 2507 1 0 2510 1 0 2513 1 0 - 2516 1 0 2519 1 0 2522 1 0 - 2525 1 0 2528 1 0 2531 1 0 - 2534 1 0 2537 1 0 2540 1 0 - 2543 1 0 2546 1 0 2549 1 0 - 2552 1 0 2555 1 0 - - 1 !MOLNT - 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 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 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 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 - 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 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 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 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 - 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 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 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() 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() 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..9321ca40 100644 --- a/transformato/tests/test_mutation.py +++ b/transformato/tests/test_mutation.py @@ -17,14 +17,9 @@ # read in specific topology with parameters from parmed.charmm.parameters import CharmmParameterSet -from transformato import ( - IntermediateStateFactory, - ProposeMutationRoute, - SystemStructure, - load_config_yaml, -) +from transformato import IntermediateStateFactory, ProposeMutationRoute, 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: