diff --git a/README.md b/README.md index 781293a3..d9f0f467 100644 --- a/README.md +++ b/README.md @@ -1,77 +1,43 @@ Transformato ============================== [//]: # (Badges) -[![Travis Build Status](https://travis-ci.org/wiederm/transformato.png)](https://travis-ci.org/wiederm/transformato) [![codecov](https://codecov.io/gh/wiederm/transformato/branch/master/graph/badge.svg)](https://codecov.io/gh/wiederm/transformato/branch/master) -Transformato is a package that helps to set up an equilibrium sampling protocol for relative free energy calculations of small molecules with a common core scaffold. The package is designed to be used with output from CHARMM-GUI (www.charmm-gui.org). +Transformato is a package that helps to set up relative alchemica free energy calculations of small molecules with a common core scaffold, either for solvation free energy or binding free energy estimates. The package is designed to be used with output generated by CHARMM-GUI (www.charmm-gui.org). -### Theory +## Theory -The thermodynamic cycle used by Transformto is shown below: +Transformato uses a common core of two molecules to connect the physical endstates of two molecules via two seperate alchemical paths. The common core is defined as the maximum topology mapping between two molecular graphs using elements to identify matching nodes. +In the example shown below the input are two physical systems (i.e. systems that are parameterized and generated without dummy atoms or unpysical additions to the topology) which are connected via their common core structure. -![drawing-1](https://user-images.githubusercontent.com/31651017/72672192-dc8c4480-3a56-11ea-9906-67bd27810c9e.png) +![SAI_Intro_v2](https://user-images.githubusercontent.com/31651017/138690737-ebc2cdcd-ee04-459e-b291-ba59b94578f8.png) -The strategy is to turn atoms of two molecules to dummy atoms (shown in green) to obtain a common core (cc) between the two molecules (in this case a CH3 group) and subsequently mutate the common core of molecule 1 (cc1) to the common core of molecule 2 (cc2) to obtain equivalen states. This closes the thermodynamic cycle. -In the depicted example the additional step from cc1 to cc2 might not be necessary since both cc1-CH3 and cc2-CH3 might be equivalent in their bonded and non-bonded terms, but this is a special case. For more general mutations the change in bonded and non-bonded terms will be necessary. The mutation strategy used by Transformato can deal with changes in bonded and non-bonded parameters of the common core. +This is done by gradually turning the starting topology and parameter set im the common core molecule. For toluene and methane, the common core structure is a CH3-X, with X as a LJ particle with default vdW parameter. The alchemical transformation is performed by first turning off the electorstatics of the molecules that will become dummy atoms (for toluene this is everything that is in the green circle and for methane it is the red highlighted hydrogen). Afterwards the vdw parameters are turned off, again for the molecules in the green circle (this step is only necessary for toluene, since for methane the X hydrogen is turned into a default LJ particle). This is done via the serial atom approach (for details see Boresch, S.; Bruckner, S. Avoiding the van der Waals endpoint problem using serial atomic insertion. Journal of Computational Chemistry 2011,32, 2449–2458). -A more in detail description of the mutation strategy used by Transformto will be described using the the following two molecules: -![bitmap](https://user-images.githubusercontent.com/31651017/68553941-6e5b4e00-0425-11ea-8b81-065e013276c2.png) +## How to use Transformato for alchemical free energy calculations -The general approach is: -- find the common maximum (connected) substructure (CMS) based on elements (ignoring bond and atom types) - - this defines the commen core (cc) for both small molecules resulting in cc1 and cc2. The commen core can be different in atom types, charges and bonded parameters but has a mapping between the atoms. -- mutate the atoms that are not in the CMS. - - charges are linearly scaled to zero in multiple lambda states. - - LJ parameters are set to zero using a mutation strategy called serial atom insertion (SAI). This leads to either LJ fully intact or completly turned off for a single atom outside of the common core. At each LJ lambda protocol step the LJ terms of at least one atom are turned off. -- linearly scaling of the bonded and non-bonded parameters of the common core. +A good starting point are the two examples of alchemical free energy calculations given in the notebooks directory. -Using these transformations we obtain the same common core between two different molecules with a common substructure. +In general, the CHARMM-GUI output for the physical endstates is needed. +For the `Loeffler`-benchmark set the necessary output is shown here: https://github.com/wiederm/transformato-systems. +To run the simulations you also need a config file, examples for these are shown in the notebooks directory. +You also need to have openMM or CHARMM/domdec (CHARMM/openMM) installed, depending which of the two MD engines you want to use for energy/force calculations. -## Common maximum substructure +## Installation -For our example the maximum common substructure is marked in read on both molecules. -![bitmap](https://user-images.githubusercontent.com/31651017/68554631-c2683180-0429-11ea-8846-ce303fa933b9.png) - -The common core of mol1 and mol2 is different in bonded and non-bonded parameters (mol1 is aromatic, mol2 is not aromatic). The first step is now to define a mutation route to obtain a molecule where only the common core is interacting with the environment. - - -### How to use transformato for binding free energy calculations - -## Setting up free energy calculations - -For 'endpoints' are needed to run a protein binding free energy simulation. -1. Ligand 1 in a waterbox -2. Ligand 2 in a waterbox -3. Ligand 1 in complex -4. Ligand 2 in complex - -An example with the ligands shown above is deposited in transformato/data. -The directory with 2OJ9-e1 has the enol form of the ligand and 2OJ9-e2 the keto form of the ligand. - -All these directories are directly taken from CHARMM-GUI. After you solvate either the ligand or the ligand+protein and download the system for openMM you have to run a short minimization using the scripts obtaine from CHARMM-GUI. - -To use the Transformato free energy set up the next step is to set up a config file for you run. -The config file for 2OJ9-e1 and 2OJ9-e2 is shown in transformato/config/2oj9_example.yaml. -What is important here is that the tree letter code (tlc) used in the psf is the same as in the config file. - - -## Generating equilibrium samples along the alchemical path -After this step you should run the transformato/notebooks/example.ipynb notebook to generate the intermediate states connecting the two ligands. There are two variables you want to adapt there: the yaml file that is loaded and where you want to write the intermediate state files to. Both is further explained in the jupyter notebook. - -After the notebook has generated all the intermediate states you have to run the simulations script `simulation.sh` that is located in each intermediate state directory. This script will generate equilibrium conformations and save the trajectory. -## Calculating the free energy difference using MBAR +You can use `python setup.py install` to directly install the code of the repo. Before doing so please take a look in devtools/conda-envs/test_env.yaml to install the dependencies. ### Maintainers -- Marcus Wieder (MSKCC) +- Marcus Wieder (University of Vienna) +- Johannes Karwounopoulos (University of Vienna) ### Copyright -Copyright (c) 2019, Marcus Wieder +Copyright (c) 2021, Marcus Wieder, Johannes Karwounopoulos, Stefan Boresch #### Acknowledgements diff --git a/data/benz/waterbox/addCrystPdb.py b/data/benz/waterbox/addCrystPdb.py deleted file mode 100755 index 85692365..00000000 --- a/data/benz/waterbox/addCrystPdb.py +++ /dev/null @@ -1,39 +0,0 @@ -""" -Generated by CHARMM-GUI (http://www.charmm-gui.org) - -addCrystPdb.py - -This program is to add CRYST1 information into PDB file. - -Correspondance: jul316@lehigh.edu or wonpil@lehigh.edu -Last update: October 5, 2020 -""" - -from __future__ import print_function -import argparse - -def addCryst(pdbfile, boxinfo): - inp_pdb = open(pdbfile, 'r').readlines() - out_pdb = open(pdbfile, 'w') - wrtcryst = False - for line in inp_pdb: - if line.startswith('ATOM') and not wrtcryst: - out_pdb.write("CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f P 1 1\n" % boxinfo) - out_pdb.write(line) - wrtcryst = True - elif line.startswith('CRYST1') and not wrtcryst: - out_pdb.write("CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f P 1 1\n" % boxinfo) - wrtcryst = True - elif line.startswith('CRYST1') and wrtcryst: - continue - else: - out_pdb.write(line) - -if __name__ == '__main__': - parser = argparse.ArgumentParser() - parser.add_argument('-i', dest='pdbfile', required=True, help='Input PDB File') - parser.add_argument('-cryst', dest='boxinfo', required=True, help='Crystal Information', nargs=6) - args = parser.parse_args() - - addCryst(args.pdbfile, tuple(map(float, args.boxinfo))) - diff --git a/data/benz/waterbox/benz_orig.pdb b/data/benz/waterbox/benz_orig.pdb deleted file mode 100644 index 3f061302..00000000 --- a/data/benz/waterbox/benz_orig.pdb +++ /dev/null @@ -1,42 +0,0 @@ -COMPND ***** -AUTHOR GENERATED BY OPEN BABEL 2.3.2 -CRYST1 3.000 3.000 3.000 90.00 90.00 90.00 P 1 1 -ATOM 1 C BMI A 1 5.555 -9.905 21.476 1.00 0.00 C -ATOM 2 C BMI A 1 4.987 -9.243 20.371 1.00 0.00 C -ATOM 3 C BMI A 1 4.721 -7.885 20.498 1.00 0.00 C -ATOM 4 N BMI A 1 4.607 -5.867 21.431 1.00 0.00 N1+ -ATOM 5 C BMI A 1 4.103 -5.841 20.108 1.00 0.00 C -ATOM 6 N BMI A 1 4.161 -7.002 19.548 1.00 0.00 N -ATOM 7 C BMI A 1 4.993 -7.196 21.641 1.00 0.00 C -ATOM 8 C BMI A 1 5.558 -7.813 22.764 1.00 0.00 C -ATOM 9 C BMI A 1 5.840 -9.195 22.668 1.00 0.00 C -ATOM 10 C BMI A 1 5.861 -7.064 24.028 1.00 0.00 C -ATOM 11 H BMI A 1 5.587 -5.993 23.957 1.00 0.00 H -ATOM 12 H BMI A 1 6.947 -7.131 24.247 1.00 0.00 H -ATOM 13 H BMI A 1 5.293 -7.513 24.870 1.00 0.00 H -ATOM 14 H BMI A 1 6.277 -9.719 23.508 1.00 0.00 H -ATOM 15 H BMI A 1 5.776 -10.963 21.414 1.00 0.00 H -ATOM 16 H BMI A 1 4.764 -9.774 19.455 1.00 0.00 H -ATOM 17 H BMI A 1 4.669 -5.073 22.083 1.00 0.00 H -ATOM 18 H BMI A 1 3.715 -4.959 19.618 1.00 0.00 H -CONECT 1 2 9 15 -CONECT 2 1 3 16 -CONECT 3 2 6 7 -CONECT 4 5 7 17 -CONECT 5 4 6 18 -CONECT 6 3 5 -CONECT 7 3 4 8 -CONECT 8 7 9 10 -CONECT 9 1 8 14 -CONECT 10 8 11 12 13 -CONECT 10 -CONECT 11 10 -CONECT 12 10 -CONECT 13 10 -CONECT 14 9 -CONECT 15 1 -CONECT 16 2 -CONECT 17 4 -CONECT 18 5 -MASTER 0 0 0 0 0 0 0 0 18 0 18 0 -END diff --git a/data/benz/waterbox/benz_orig_heta.crd b/data/benz/waterbox/benz_orig_heta.crd deleted file mode 100644 index f40e23a6..00000000 --- a/data/benz/waterbox/benz_orig_heta.crd +++ /dev/null @@ -1,11 +0,0 @@ - 10 EXT - 1 1 BMI C1 5.5550000000 -9.9050000000 21.4760000000 HETA 1 0.0000000000 - 2 1 BMI C2 4.9870000000 -9.2430000000 20.3710000000 HETA 1 0.0000000000 - 3 1 BMI C3 4.7210000000 -7.8850000000 20.4980000000 HETA 1 0.0000000000 - 4 1 BMI N1 4.6070000000 -5.8670000000 21.4310000000 HETA 1 0.0000000000 - 5 1 BMI C4 4.1030000000 -5.8410000000 20.1080000000 HETA 1 0.0000000000 - 6 1 BMI N2 4.1610000000 -7.0020000000 19.5480000000 HETA 1 0.0000000000 - 7 1 BMI C5 4.9930000000 -7.1960000000 21.6410000000 HETA 1 0.0000000000 - 8 1 BMI C6 5.5580000000 -7.8130000000 22.7640000000 HETA 1 0.0000000000 - 9 1 BMI C7 5.8400000000 -9.1950000000 22.6680000000 HETA 1 0.0000000000 - 10 1 BMI C8 5.8610000000 -7.0640000000 24.0280000000 HETA 1 0.0000000000 diff --git a/data/benz/waterbox/benz_orig_heta.pdb b/data/benz/waterbox/benz_orig_heta.pdb deleted file mode 100644 index d025f4a8..00000000 --- a/data/benz/waterbox/benz_orig_heta.pdb +++ /dev/null @@ -1,11 +0,0 @@ -ATOM 1 C1 BMI 1 5.555 -9.905 21.476 0.00 0.00 HETA -ATOM 2 C2 BMI 1 4.987 -9.243 20.371 0.00 0.00 HETA -ATOM 3 C3 BMI 1 4.721 -7.885 20.498 0.00 0.00 HETA -ATOM 4 N1 BMI 1 4.607 -5.867 21.431 0.00 0.00 HETA -ATOM 5 C4 BMI 1 4.103 -5.841 20.108 0.00 0.00 HETA -ATOM 6 N2 BMI 1 4.161 -7.002 19.548 0.00 0.00 HETA -ATOM 7 C5 BMI 1 4.993 -7.196 21.641 0.00 0.00 HETA -ATOM 8 C6 BMI 1 5.558 -7.813 22.764 0.00 0.00 HETA -ATOM 9 C7 BMI 1 5.840 -9.195 22.668 0.00 0.00 HETA -ATOM 10 C8 BMI 1 5.861 -7.064 24.028 0.00 0.00 HETA -TER diff --git a/data/benz/waterbox/bmi/BMI.mol2 b/data/benz/waterbox/bmi/BMI.mol2 deleted file mode 100644 index dae2263e..00000000 --- a/data/benz/waterbox/bmi/BMI.mol2 +++ /dev/null @@ -1,45 +0,0 @@ -@MOLECULE -***** - 18 19 0 0 0 -SMALL -GASTEIGER - -@ATOM - 1 C 5.5474 -9.8864 21.4669 C.ar 301 BMI301301301301301301301 -0.0591 - 2 C 4.9792 -9.2310 20.3590 C.ar 301 BMI301301301301301301301 -0.0297 - 3 C 4.7106 -7.8718 20.4775 C.ar 301 BMI301301301301301301301 0.1402 - 4 N 4.6155 -5.8949 21.4348 N.pl3 301 BMI301301301301301301301 -0.1674 - 5 C 4.1287 -5.8446 20.1728 C.2 301 BMI301301301301301301301 0.2599 - 6 N 4.1747 -7.0530 19.5555 N.2 301 BMI301301301301301301301 -0.1880 - 7 C 4.9790 -7.1742 21.6171 C.ar 301 BMI301301301301301301301 0.2293 - 8 C 5.5447 -7.7881 22.7440 C.ar 301 BMI301301301301301301301 0.0223 - 9 C 5.8294 -9.1700 22.6545 C.ar 301 BMI301301301301301301301 -0.0525 - 10 C 5.8483 -7.0383 24.0090 C.3 301 BMI301301301301301301301 -0.0334 - 11 H 5.5773 -5.9669 23.9442 H 1 LIG1111111 0.0280 - 12 H 6.9345 -7.1055 24.2275 H 1 LIG1111111 0.0280 - 13 H 5.2796 -7.4865 24.8504 H 1 LIG1111111 0.0280 - 14 H 6.2667 -9.6899 23.4979 H 1 LIG1111111 0.0622 - 15 H 5.7698 -10.9442 21.4104 H 1 LIG1111111 0.0618 - 16 H 4.7589 -9.7679 19.4453 H 1 LIG1111111 0.0641 - 17 H 4.6874 -5.1540 22.0792 H 1 LIG1 0.4452 - 18 H 3.7644 -4.9863 19.7306 H 1 LIG1 0.1611 -@BOND - 1 1 2 ar - 2 1 9 ar - 3 1 15 1 - 4 2 3 ar - 5 2 16 1 - 6 3 6 1 - 7 3 7 ar - 8 4 5 1 - 9 4 7 1 - 10 5 6 2 - 11 7 8 ar - 12 8 9 ar - 13 8 10 1 - 14 9 14 1 - 15 10 11 1 - 16 10 12 1 - 17 10 13 1 - 18 4 17 1 - 19 5 18 1 diff --git a/data/benz/waterbox/bmi/BMI.sdf b/data/benz/waterbox/bmi/BMI.sdf deleted file mode 100644 index cc475b33..00000000 --- a/data/benz/waterbox/bmi/BMI.sdf +++ /dev/null @@ -1,43 +0,0 @@ -***** - OpenBabel04132113293D - - 18 19 0 0 0 0 0 0 0 0999 V2000 - 5.5474 -9.8864 21.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9792 -9.2310 20.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7106 -7.8718 20.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6155 -5.8949 21.4348 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1287 -5.8446 20.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1747 -7.0530 19.5555 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9790 -7.1742 21.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5447 -7.7881 22.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8294 -9.1700 22.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8483 -7.0383 24.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5773 -5.9669 23.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9345 -7.1055 24.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2796 -7.4865 24.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2667 -9.6899 23.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7698 -10.9442 21.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7589 -9.7679 19.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6874 -5.1540 22.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7644 -4.9863 19.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 9 1 0 0 0 0 - 1 15 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 16 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 7 2 0 0 0 0 - 4 5 1 0 0 0 0 - 4 7 1 0 0 0 0 - 4 17 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 18 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 9 14 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 -M END -$$$$ diff --git a/data/benz/waterbox/bmi/bmi.mol b/data/benz/waterbox/bmi/bmi.mol deleted file mode 100644 index 86f72bf7..00000000 --- a/data/benz/waterbox/bmi/bmi.mol +++ /dev/null @@ -1,26 +0,0 @@ -***** - Mrv15b2304132105082D - - 10 11 0 0 0 0 999 V2000 - 3.9104 -4.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1959 -5.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4815 -4.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6969 -3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2119 -4.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6969 -4.9549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4815 -3.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1959 -3.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9104 -3.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1959 -2.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 4 0 0 0 0 - 1 9 4 0 0 0 0 - 2 3 4 0 0 0 0 - 3 6 1 0 0 0 0 - 3 7 4 0 0 0 0 - 4 5 1 0 0 0 0 - 4 7 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 8 4 0 0 0 0 - 8 9 4 0 0 0 0 - 8 10 1 0 0 0 0 -M END diff --git a/data/benz/waterbox/bmi/ligandrtf.py b/data/benz/waterbox/bmi/ligandrtf.py deleted file mode 100644 index b73a46d4..00000000 --- a/data/benz/waterbox/bmi/ligandrtf.py +++ /dev/null @@ -1,273 +0,0 @@ -#!/usr/bin/env python - -import networkx as nx -import time -import re - -def ligand_topology(filename): - G = nx.Graph() - f = open(filename, 'r') - atm = {} - for line in f.readlines(): - if line.startswith("ATOM"): - entry = re.split('\s+', line) - atm[entry[1]] = {'type': entry[2], 'charge': float(entry[3])} - if line.startswith('BOND'): - entry = re.split('\s+', line) - G.add_node(entry[1], **atm[entry[1]]) - G.add_node(entry[2], **atm[entry[2]]) - G.add_edge(entry[1], entry[2]) - if line.startswith('LONEPAIR'): - entry = re.split('\s+', line) - G.add_node(entry[2], **atm[entry[2]]) - G.add_node(entry[3], **atm[entry[3]]) - G.add_edge(entry[2], entry[3]) - return G - -def is_cycle(graph, source): - def dfs(node): - visited.append(node) - for each in graph[node]: - if (cycle): - return - if graph.degree(each) < 2: - continue - if each not in visited: - spanning_tree[node] = each - dfs(each) - nodes.append(each) - if each != spanning_tree[source] and source in graph[each]: - cycle.append(each) - if not cycle and node == source: - while nodes: nodes.pop() - pass - #while cycle: cycle.pop() - #while visited: visited.pop() - - visited = [] - cycle = [] - nodes = [] - spanning_tree = {} - dfs(source) - return nodes - -def find_cycle_root(graph, subgraph): - # this is not true, but i'll just skip when a ring has more than one entry point - count = 0 - entry = list(subgraph.nodes())[0] - for n in subgraph: - if graph.degree(n) is not subgraph.degree(n): - count +=1 - entry = n - if count > 1: return None - - root = subgraph[entry].keys()[0] - return root - -def is_symmetric(graph, subgraph, nbunch): - # build distance list from the root element - # TODO: currently, it only compares the atom types to determine whether it is symmetric. - # this is potential pot hole because if some kind of isomers are there, it will not able - # to detect it. - - root = find_cycle_root(graph, subgraph) - if not root: return False - - dist = {} - for n in nbunch: - if n == root: continue - distance = nx.shortest_path_length(subgraph,root, n) - if dist.has_key(distance): dist[distance].append(n) - else: dist[distance] = [n] - # reject cyclohexane - if graph.degree(n) > 3: return False - - for d,nodes in dist.items(): - sub = None - if len(nodes) < 2: continue - for n in nodes: - if sub == None: sub = set([x[0] for x in subgraph.neighbors(n)]) - else: - if sub != set([x[0] for x in subgraph.neighbors(n)]): return False - - return True - -#def find_all_cycles(graph, build=False): -# # remove all nodes that have only one connection -# degrees = {} -# for node in graph.nodes(): -# degree = graph.degree(node) -# if degrees.has_key(degree): degrees[degree].append(node) -# else: degrees[degree] = [node] -# -# # find all cycles -# max_degree = max(degrees.keys()) -# cycles = [] -# for i in range(max_degree, 2, -1): -# if not degrees.has_key(i): continue -# for node in degrees[i]: -# cycle = set(is_cycle(graph, node)) -# -# # uniqify cycles -# if cycle: -# uc = [node] -# for c in cycle: -# u = set(is_cycle(graph, c)) -# if node not in u: continue -# else: uc.append(c) -# h = G.subgraph(uc) -# s = set(nx.node_connected_component(h, node)) -# if s not in cycles: -# cycles.append(s) -# -# if build: -# tmp_cycles = [] -# for cycle in cycles: -# h = nx.Graph() -# h.add_edges_from(graph.edges(cycle)) -# tmp_cycles.append(h) -# cycles = tmp_cycles -# -# return cycles - -def find_all_sym_cycles(graph): - #cycles = find_all_cycles(graph) - cycles = nx.cycle_basis(graph) - sym_cycles = [] - - for cycle in cycles: - h = nx.Graph() - h.add_edges_from(graph.edges(cycle)) - is_sym = is_symmetric(graph, h, cycle) - if is_sym: - sym_cycles.append(h) - - return sym_cycles - -def group_nodes(graph, size=3): - root = nx.center(graph)[0] - groups = [] - group = [] - - for n in nx.dfs_preorder_nodes(graph, root): - if graph.degree(n) < 2: continue - # hit the terminal - if len(group) >= 1 and not set(graph[n]).intersection(set(group)): - groups.append(group) - group = [] - # size cut - if len(group) >= size: - groups.append(group) - group = [] - group.append(n) - if group not in groups: groups.append(group) - - for i in range(len(groups)): - # build sub-graph that includes degree = 1 elements - group = groups[i] - for n in group: - for nn in graph[n]: - if graph.degree(nn) == 1: group.append(nn) - groups[i] = group - - return groups - -_tert = nx.Graph([(1, 2), (1, 3), (1, 4)]) -def find_all_tert_sym_groups(graph): - # remove hydrogens from the graph - edges = [e for e in graph.edges() if e[0][0] != 'H' and e[1][0] != 'H'] - _graph = nx.Graph(edges) - gm = nx.algorithms.isomorphism.GraphMatcher(_graph, _tert) - terts = {} - for match in gm.subgraph_isomorphisms_iter(): - # tert groups only composed of same atom type - if len(set([x[0] for x in match.keys()])) > 1: continue - - # atoms has to be terminal - flip = dict([(v, k) for (k, v) in match.iteritems()]) - if terts.has_key(flip[1]): continue - if len(_graph[flip[2]]) > 1: continue - if len(_graph[flip[3]]) > 1: continue - if len(_graph[flip[4]]) > 1: continue - terts[flip[1]] = (flip[2], flip[3], flip[4]) - - return terts - -if __name__ == '__main__': - # ubigraph server should already be running - #G = nx.UbiGraph() - import sys, os - - filename = sys.argv[1] - basename = os.path.dirname(filename) - rtfname = os.path.basename(filename) - ligandname = rtfname.split('.')[0] - G = ligand_topology(filename) - rtflines = open(filename, 'r').readlines() - - # dihedral setup - fp = open('ndihe.str', 'w') - cycles = find_all_sym_cycles(G) - i = 1 - dihe = [] - cons = [] - for cycle in cycles: - dihe1 = dihe2 = dihe3 = dihe4 = None - root = find_cycle_root(G, cycle) - dihe2 = root - for n in cycle[root]: - if cycle.degree(n) != G.degree(n): dihe3 = n - for n in cycle[root]: - if cycle.degree(n) == 1: continue - if n not in [dihe2, dihe3]: dihe1 = n - if dihe3 != None: - for n in G[dihe3]: - if G.degree(n) == 1: continue - if n not in [dihe2, dihe3]: dihe4 = n - else: continue - dihe_str = "set diheatom%d = %s %s %s %s" % (i, dihe1, dihe2, dihe3, dihe4) - i += 1 - dihe.append(dihe_str) - [cons.append(x) for x in cycle.nodes() if not x.startswith('H')] - - # find tert-butyl - terts = find_all_tert_sym_groups(G) - for root,tert in terts.items(): - dihe2 = root - dihe1 = tert[0] - dihe3 = [x for x in G[root].keys() if x not in tert].pop() - try: dihe4 = [x for x in G[dihe3].keys() if x != dihe2 and x[0] != 'H'].pop() - except: continue - dihe_str = "set diheatom%d = %s %s %s %s" % (i, dihe1, dihe2, dihe3, dihe4) - dihe.append(dihe_str) - - fp.write("""* dihedral setup for symmetric unit -* - -set ndihe = %d -%s -""" % (len(dihe), "\n".join(dihe))) - if cons: fp.write("""set consatom = %s -""" % (" ".join(cons))) - fp.close() - - # rtf group - groups = group_nodes(G, 2) - nodes = G.nodes(data=True) - str = "" - for group in groups: - str += "GROUP\n" - for n in group: - str += "ATOM %6s %6s %8.4f\n" % (n,G.node[n]['type'],G.node[n]['charge']) - - flag = False - fp = open("%s_g.rtf" % ligandname, 'w') - for line in rtflines: - if line.startswith('ATOM') or line.startswith('GROUP'): - flag = True - continue - if flag and not (line.startswith('ATOM') or line.startswith('GROUP')): - flag = False - fp.write(str) - fp.write(line) - fp.close() diff --git a/data/benz/waterbox/checkfft.py b/data/benz/waterbox/checkfft.py deleted file mode 100644 index 217760a4..00000000 --- a/data/benz/waterbox/checkfft.py +++ /dev/null @@ -1,54 +0,0 @@ -from __future__ import print_function -import sys - -def usage(): - print("""return FFT grid size for PME - -usage: -# checkfft.py A B C -""") - -def is_factor(n): - if (n % 2 != 0): return False # favors even number - while n: - flag = False - for x in (2,3,5): - if n % x == 0: - n = n / x - flag = True - break - - if flag: continue - break - - if n == 1: return True - return False - -def checkfft(n, margin = 5): - n = int(n) + margin - while 1: - if is_factor(n): break - else: n += 1 - return n - -if __name__ == '__main__': - try: - xtla = float(sys.argv[1]) - xtlb = float(sys.argv[2]) - xtlc = float(sys.argv[3]) - except: - usage() - sys.exit() - - fftx = checkfft(xtla) - fftz = checkfft(xtlc) - - if xtla == xtlb: - ffty = fftx - else: ffty = checkfft(xtlb) - - print("""set fftx %d -set ffty %d -set fftz %d -""" % (fftx, ffty, fftz)) - diff --git a/data/benz/waterbox/glycan.yml b/data/benz/waterbox/glycan.yml deleted file mode 100644 index 7dd43875..00000000 --- a/data/benz/waterbox/glycan.yml +++ /dev/null @@ -1,2 +0,0 @@ -[] - diff --git a/data/benz/waterbox/input.config.dat b/data/benz/waterbox/input.config.dat deleted file mode 100644 index 50b30eea..00000000 --- a/data/benz/waterbox/input.config.dat +++ /dev/null @@ -1 +0,0 @@ -{"systype":null,"dimensions":["27","27","27","90.0","90.0","90.0"],"input":["openmm"],"forcefield":{"type":"c36m","files":["default"],"custom":["bmi\/bmi.rtf","bmi\/bmi.prm"]},"hmr":false} \ No newline at end of file diff --git a/data/benz/waterbox/openmm/README b/data/benz/waterbox/openmm/README deleted file mode 100644 index 3c08b23e..00000000 --- a/data/benz/waterbox/openmm/README +++ /dev/null @@ -1,37 +0,0 @@ -#!/bin/csh -# - -# Generated by CHARMM-GUI (http://www.charmm-gui.org) v3.2.2 -# -# This folder contains a pre-optimized PDB structure and OpenMM inputs. -# All input files were optimized for OpenMM v6.2 or above, so lower version of OpenMM can cause some errors. -# You can get the latest development version of OpenMM at the git repository: -# https://github.com/pandegroup/openmm - -set init = step3_input -set equi_prefix = step4_equilibration -set prod_prefix = step5_production -set prod_step = step5 - -# Equilibration -python -u openmm_run.py -i ${equi_prefix}.inp -t toppar.str -p ${init}.psf -c ${init}.crd -b sysinfo.dat -orst ${equi_prefix}.rst -odcd ${equi_prefix}.dcd > ${equi_prefix}.out - - -# Production -# The OpenMM check point file (.chk) cannot be used in a different machine environment. -# So please make sure if you are using the same GPU and CUDA version of machine while doing additional -# production steps with the check point file. -set cnt = 1 -set cntmax = 10 - -while ( ${cnt} <= ${cntmax} ) - @ pcnt = ${cnt} - 1 - set istep = ${prod_step}_${cnt} - set pstep = ${prod_step}_${pcnt} - if ( ${cnt} == 1 ) set pstep = ${equi_prefix} - - python -u openmm_run.py -i ${prod_prefix}.inp -t toppar.str -p ${init}.psf -c ${init}.crd -irst ${pstep}.rst -orst ${istep}.rst -odcd ${istep}.dcd > ${istep}.out - @ cnt += 1 -end - - diff --git a/data/benz/waterbox/openmm/omm_barostat.py b/data/benz/waterbox/openmm/omm_barostat.py deleted file mode 100644 index 39e682af..00000000 --- a/data/benz/waterbox/openmm/omm_barostat.py +++ /dev/null @@ -1,28 +0,0 @@ -""" -Generated by CHARMM-GUI (http://www.charmm-gui.org) - -omm_barostat.py - -This module is for pressure coupling methods in OpenMM. - -Correspondance: jul316@lehigh.edu or wonpil@lehigh.edu -Last update: March 29, 2017 -""" - -from simtk.unit import * -from simtk.openmm import * -from simtk.openmm.app import * - -def barostat(system, inputs): - - if inputs.p_type == 'isotropic': - barostat = MonteCarloBarostat( inputs.p_ref*bar, inputs.temp*kelvin ) - if inputs.p_type == 'membrane': - inputs.p_tens = inputs.p_tens*10.0 - barostat = MonteCarloMembraneBarostat( inputs.p_ref*bar, inputs.p_tens*bar*nanometers, inputs.temp*kelvin, inputs.p_XYMode, inputs.p_ZMode, inputs.p_freq ) - if inputs.p_type == 'anisotropic': - barostat = MonteCarloAnisotropicBarostat( inputs.p_ref*bar, inputs.temp*kelvin, inputs.p_scale[0], inputs.p_scale[1], inputs.p_scale[2], inputs.p_freq ) - - system.addForce(barostat) - - return system diff --git a/data/benz/waterbox/openmm/omm_readinputs.py b/data/benz/waterbox/openmm/omm_readinputs.py deleted file mode 100644 index fbcd1295..00000000 --- a/data/benz/waterbox/openmm/omm_readinputs.py +++ /dev/null @@ -1,164 +0,0 @@ -""" -Generated by CHARMM-GUI (http://www.charmm-gui.org) - -omm_readinputs.py - -This module is for reading inputs in OpenMM. - -Correspondance: jul316@lehigh.edu or wonpil@lehigh.edu -Last update: March 29, 2017 -""" - -from simtk.unit import * -from simtk.openmm import * -from simtk.openmm.app import * - -class _OpenMMReadInputs(): - - def __init__(self): - self.mini_nstep = 0 # Number of steps for minimization - self.mini_Tol = 1.0 # Minimization energy tolerance - self.gen_vel = 'no' # Generate initial velocities - self.gen_temp = 300.0 # Temperature for generating initial velocities (K) - self.gen_seed = None # Seed for generating initial velocities - self.nstep = 0 # Number of steps to run - self.dt = 0.002 # Time-step (ps) - - self.nstout = 100 # Writing output frequency (steps) - self.nstdcd = 0 # Wrtiing coordinates trajectory frequency (steps) - - self.coulomb = PME # Electrostatic cut-off method - self.ewald_Tol = 0.0005 # Ewald error tolerance - self.vdw = 'Force-switch' # vdW cut-off method - self.r_on = 1.0 # Switch-on distance (nm) - self.r_off = 1.2 # Switch-off distance (nm) - self.lj_lrc = 'no' # Turn on/off LJ long-range correction - self.e14scale = 1.0 # 1-4 electrostatic interaction scaling - - self.temp = 300.0 # Temperature (K) - self.fric_coeff = 1 # Friction coefficient for Langevin dynamics - - self.pcouple = 'no' # Turn on/off pressure coupling - self.p_ref = 1.0 # Pressure (Pref or Pxx, Pyy, Pzz; bar) - self.p_type = 'membrane' # MonteCarloBarotat type - self.p_scale = True, True, True # For MonteCarloAnisotropicBarostat - self.p_XYMode = MonteCarloMembraneBarostat.XYIsotropic # For MonteCarloMembraneBarostat - self.p_ZMode = MonteCarloMembraneBarostat.ZFree # For MonteCarloMembraneBarostat - self.p_tens = 0.0 # Sulface tension for MonteCarloMembraneBarostat (dyne/cm) - self.p_freq = 15 # Pressure coupling frequency (steps) - - self.cons = HBonds # Constraints method - - self.rest = 'no' # Turn on/off restraints - self.fc_bb = 0.0 # Positional restraint force constant for protein backbone (kJ/mol/nm^2) - self.fc_sc = 0.0 # Positional restraint force constant for protein side-chain (kJ/mol/nm^2) - self.fc_mpos = 0.0 # Positional restraint force constant for micelle lipids (kJ/mol/nm^2) - self.fc_lpos = 0.0 # Positional restraint force constant for lipids (kJ/mol/nm^2) - self.fc_hmmm = 0.0 # Planar restraint force constant for HMMM (kJ/mol/nm^2) - self.fc_dcle = 0.0 # Flat-bottomed positional restraint force constant for HMMM DCLE (kJ/mol/nm^2) - self.fc_ldih = 0.0 # Dihedral restraint force constant for lipids (kJ/mol/rad^2) - self.fc_cdih = 0.0 # Dihedral restraint force constant for carbohydrates (kJ/mol/rad^2) - self.fbres_rfb = 1.0 # Distance from the center for flat-bottomed positional restraint (nm) - - self.annealing = 'no' # Turn on/off simulated annealing - self.temp_init = 0.0 # Inital temperature of simulated annealing - self.interval = 0.0 # Annealing temperature increment - - def read(self, inputFile): - for line in open(inputFile, 'r'): - if line.find('#') >= 0: line = line.split('#')[0] - line = line.strip() - if len(line) > 0: - segments = line.split('=') - input_param = segments[0].upper().strip() - try: input_value = segments[1].strip() - except: input_value = None - if input_value: - if input_param == 'MINI_NSTEP': self.mini_nstep = int(input_value) - if input_param == 'MINI_TOL': self.mini_Tol = float(input_value) - if input_param == 'GEN_VEL': - if input_value.upper() == 'YES': self.gen_vel = 'yes' - if input_value.upper() == 'NO': self.gen_vel = 'no' - if input_param == 'GEN_TEMP': self.gen_temp = float(input_value) - if input_param == 'GEN_SEED': self.gen_seed = int(input_value) - if input_param == 'NSTEP': self.nstep = int(input_value) - if input_param == 'DT': self.dt = float(input_value) - if input_param == 'NSTOUT': self.nstout = int(input_value) - if input_param == 'NSTDCD': self.nstdcd = int(input_value) - if input_param == 'COULOMB': - if input_value.upper() == 'NOCUTOFF': self.coulomb = NoCutoff - if input_value.upper() == 'CUTOFFNONPERIODIC': self.coulomb = CutoffNonPeriodic - if input_value.upper() == 'CUTOFFPERIODIC': self.coulomb = CutoffPeriodic - if input_value.upper() == 'EWALD': self.coulomb = Ewald - if input_value.upper() == 'PME': self.coulomb = PME - if input_param == 'EWALD_TOL': self.ewald_Tol = float(input_value) - if input_param == 'VDW': - if input_value.upper() == 'CUTOFFPERIODIC': self.vdw = 'CutoffPeriodic' - if input_value.upper() == 'FORCE-SWITCH': self.vdw = 'Force-switch' - if input_value.upper() == 'SWITCH': self.vdw = 'Switch' - if input_value.upper() == 'LJPME': self.vdw = 'LJPME' - if input_param == 'R_ON': self.r_on = float(input_value) - if input_param == 'R_OFF': self.r_off = float(input_value) - if input_param == 'LJ_LRC': - if input_value.upper() == 'YES': self.lj_lrc = 'yes' - if input_value.upper() == 'NO': self.lj_lrc = 'no' - if input_param == 'E14SCALE': self.e14scale = float(input_value) - if input_param == 'TEMP': self.temp = float(input_value) - if input_param == 'FRIC_COEFF': self.fric_coeff = float(input_value) - if input_param == 'PCOUPLE': - if input_value.upper() == 'YES': self.pcouple = 'yes' - if input_value.upper() == 'NO': self.pcouple = 'no' - if input_param == 'P_REF': - if input_value.find(',') < 0: - self.p_ref = float(input_value) - else: - Pxx = float(input_value.split(',')[0]) - Pyy = float(input_value.split(',')[1]) - Pzz = float(input_value.split(',')[2]) - self.p_ref = Pxx, Pyy, Pzz - if input_param == 'P_TYPE': - if input_value.upper() == 'ISOTROPIC': self.p_type = 'isotropic' - if input_value.upper() == 'MEMBRANE': self.p_type = 'membrane' - if input_value.upper() == 'ANISOTROPIC': self.p_type = 'anisotropic' - if input_param == 'P_SCALE': - scaleX = True - scaleY = True - scaleZ = True - if input_value.upper().find('X') < 0: scaleX = False - if input_value.upper().find('Y') < 0: scaleY = False - if input_value.upper().find('Z') < 0: scaleZ = False - self.p_scale = scaleX, scaleY, scaleZ - if input_param == 'P_XYMODE': - if input_value.upper() == 'XYISOTROPIC': self.p_XYMode = MonteCarloMembraneBarostat.XYIsotropic - if input_value.upper() == 'XYANISOTROPIC': self.p_XYMode = MonteCarloMembraneBarostat.XYAnisotropic - if input_param == 'P_ZMODE': - if input_value.upper() == 'ZFREE': self.p_ZMode = MonteCarloMembraneBarostat.ZFree - if input_value.upper() == 'ZFIXED': self.p_ZMode = MonteCarloMembraneBarostat.ZFixed - if input_value.upper() == 'CONSTANTVOLUME': self.p_ZMode = MonteCarloMembraneBarostat.ConstantVolume - if input_param == 'P_TENS': self.p_tens = float(input_value) - if input_param == 'P_FREQ': self.p_freq = int(input_value) - if input_param == 'CONS': - if input_value.upper() == 'NONE': self.cons = None - if input_value.upper() == 'HBONDS': self.cons = HBonds - if input_value.upper() == 'ALLBONDS': self.cons = AllBonds - if input_value.upper() == 'HANGLES': self.cons = HAngles - if input_param == 'REST': - if input_value.upper() == 'YES': self.rest = 'yes' - if input_value.upper() == 'NO': self.rest = 'no' - if input_param == 'FC_BB': self.fc_bb = float(input_value) - if input_param == 'FC_SC': self.fc_sc = float(input_value) - if input_param == 'FC_MPOS': self.fc_mpos = float(input_value) - if input_param == 'FC_LPOS': self.fc_lpos = float(input_value) - if input_param == 'FC_HMMM': self.fc_hmmm = float(input_value) - if input_param == 'FC_DCLE': self.fc_dcle = float(input_value) - if input_param == 'FC_LDIH': self.fc_ldih = float(input_value) - if input_param == 'FC_CDIH': self.fc_cdih = float(input_value) - if input_param == 'FBRES_RFB': self.fbres_rfb = float(input_value) - if input_param == 'ANNEALING': - if input_value.upper() == 'YES': self.annealing = 'yes' - if input_param == 'TEMP_INIT': self.temp_init = float(input_value) - if input_param == 'INTERVAL': self.interval = float(input_value) - return self - -def read_inputs(inputFile): - return _OpenMMReadInputs().read(inputFile) diff --git a/data/benz/waterbox/openmm/omm_readparams.py b/data/benz/waterbox/openmm/omm_readparams.py deleted file mode 100644 index 7956e225..00000000 --- a/data/benz/waterbox/openmm/omm_readparams.py +++ /dev/null @@ -1,97 +0,0 @@ -""" -Generated by CHARMM-GUI (http://www.charmm-gui.org) - -omm_readparams.py - -This module is for reading coordinates and parameters in OpenMM. - -Correspondance: jul316@lehigh.edu or wonpil@lehigh.edu -Last update: March 29, 2017 -""" - -import os, json - -from simtk.unit import * -from simtk.openmm import * -from simtk.openmm.app import * - -def read_psf(filename): - psf = CharmmPsfFile(filename) - return psf - -def read_crd(filename): - crd = CharmmCrdFile(filename) - return crd - -def read_charmm_rst(filename): - charmm_rst = CharmmRstFile(filename) - - for i, line in enumerate(charmm_rst.header): - line = line.strip() - words = line.split() - if len(line) != 0: - if words[0] == 'CRYSTAL' or words[0] == '!CRYSTAL': - line1 = charmm_rst.header[i+1] - line2 = charmm_rst.header[i+2] - boxlx = Vec3(float(line1.split()[0].replace("D", "E")), 0.0, 0.0) - boxly = Vec3(0.0, float(line1.split()[2].replace("D", "E")), 0.0) - boxlz = Vec3(0.0, 0.0, float(line2.split()[2].replace("D", "E"))) - box = (boxlx, boxly, boxlz) - break - - positions = charmm_rst.positionsold - new_positions = [] - - for position in positions: - oldx = position[0]/angstrom - oldy = position[1]/angstrom - oldz = position[2]/angstrom - - newx = oldx + boxlx[0]/2.0 - newy = oldy + boxly[1]/2.0 - newz = oldz + boxlz[2]/2.0 - - new_positions.append(Vec3(newx, newy, newz)) - - charmm_rst.box = Quantity(box, angstroms) - charmm_rst.positions = Quantity(new_positions, angstroms) - - return charmm_rst - -def read_params(filename): - parFiles = () - for line in open(filename, 'r'): - if '!' in line: line = line.split('!')[0] - parfile = line.strip() - if len(parfile) != 0: parFiles += ( parfile, ) - - params = CharmmParameterSet( *parFiles ) - return params - -def read_box(psf, filename): - sysinfo = json.load(open(filename, 'r')) - boxlx, boxly, boxlz = map(float, sysinfo['dimensions'][:3]) - psf.setBox(boxlx*angstroms, boxly*angstroms, boxlz*angstroms) - return psf - -def gen_box(psf, crd): - coords = crd.positions - - min_crds = [coords[0][0], coords[0][1], coords[0][2]] - max_crds = [coords[0][0], coords[0][1], coords[0][2]] - - for coord in coords: - min_crds[0] = min(min_crds[0], coord[0]) - min_crds[1] = min(min_crds[1], coord[1]) - min_crds[2] = min(min_crds[2], coord[2]) - max_crds[0] = max(max_crds[0], coord[0]) - max_crds[1] = max(max_crds[1], coord[1]) - max_crds[2] = max(max_crds[2], coord[2]) - - boxlx = max_crds[0]-min_crds[0] - boxly = max_crds[1]-min_crds[1] - boxlz = max_crds[2]-min_crds[2] - - psf.setBox(boxlx, boxly, boxlz) - return psf - diff --git a/data/benz/waterbox/openmm/omm_restraints.py b/data/benz/waterbox/openmm/omm_restraints.py deleted file mode 100644 index 1f7f410a..00000000 --- a/data/benz/waterbox/openmm/omm_restraints.py +++ /dev/null @@ -1,158 +0,0 @@ -""" -Generated by CHARMM-GUI (http://www.charmm-gui.org) - -omm_restratins.py - -This module contains restraint functions for OpenMM. - -Correspondance: jul316@lehigh.edu or wonpil@lehigh.edu -Last update: March 29, 2017 -""" - -from simtk.unit import * -from simtk.openmm import * -from simtk.openmm.app import * - -def restraints(system, crd, inputs): - - boxlx = system.getDefaultPeriodicBoxVectors()[0][0].value_in_unit(nanometers) - boxly = system.getDefaultPeriodicBoxVectors()[1][1].value_in_unit(nanometers) - boxlz = system.getDefaultPeriodicBoxVectors()[2][2].value_in_unit(nanometers) - - if inputs.fc_bb > 0 or inputs.fc_sc > 0: - # positional restraints for protein - posresPROT = CustomExternalForce('k*periodicdistance(x, y, z, x0, y0, z0)^2;') - posresPROT.addPerParticleParameter('k') - posresPROT.addPerParticleParameter('x0') - posresPROT.addPerParticleParameter('y0') - posresPROT.addPerParticleParameter('z0') - for line in open('restraints/prot_pos.txt', 'r'): - segments = line.strip().split() - atom1 = int(segments[0]) - state = segments[1] - xpos = crd.positions[atom1].value_in_unit(nanometers)[0] - ypos = crd.positions[atom1].value_in_unit(nanometers)[1] - zpos = crd.positions[atom1].value_in_unit(nanometers)[2] - if state == 'BB' and inputs.fc_bb > 0: - fc_ppos = inputs.fc_bb - posresPROT.addParticle(atom1, [fc_ppos, xpos, ypos, zpos]) - if state == 'SC' and inputs.fc_sc > 0: - fc_ppos = inputs.fc_sc - posresPROT.addParticle(atom1, [fc_ppos, xpos, ypos, zpos]) - system.addForce(posresPROT) - - if inputs.fc_mpos > 0: - # positional restraints for micelle lipid head group - posresMICE = CustomExternalForce('k*periodicdistance(x, y, z, x0, y0, z0)^2;') - posresMICE.addGlobalParameter('k', inputs.fc_mpos) - posresMICE.addPerParticleParameter('x0') - posresMICE.addPerParticleParameter('y0') - posresMICE.addPerParticleParameter('z0') - for line in open('restraints/lipid_pos.txt', 'r'): - segments = line.strip().split() - atom1 = int(segments[0]) - xpos = crd.positions[atom1].value_in_unit(nanometers)[0] - ypos = crd.positions[atom1].value_in_unit(nanometers)[1] - zpos = crd.positions[atom1].value_in_unit(nanometers)[2] - posresMICE.addParticle(atom1, [xpos, ypos, zpos]) - system.addForce(posresMICE) - - if inputs.fc_lpos > 0: - # positional restraints for bilayer lipid head group - posresMEMB = CustomExternalForce('k*periodicdistance(0, 0, z, 0, 0, z0)^2;') - posresMEMB.addGlobalParameter('k', inputs.fc_lpos) - posresMEMB.addPerParticleParameter('z0') - for line in open('restraints/lipid_pos.txt', 'r'): - segments = line.strip().split() - atom1 = int(segments[0]) - zpos = crd.positions[atom1].value_in_unit(nanometers)[2] - posresMEMB.addParticle(atom1, [zpos]) - system.addForce(posresMEMB) - - if inputs.fc_hmmm > 0: - posresHMMM = CustomCentroidBondForce(1, 'k*(z1 - z0)^2') - posresHMMM.addGlobalParameter('k', inputs.fc_hmmm) - posresHMMM.addPerBondParameter('z0') - - # add groups and bonds - for i, line in enumerate(open('restraints/hmmm_pos.txt', 'r')): - segments = line.strip().split() - atoms = list(map(int, segments[:-1])) - zpos = float(segments[-1]) + boxlz / 2.0 - posresHMMM.addGroup(atoms) - posresHMMM.addBond([i], [zpos]) - posresHMMM.setUsesPeriodicBoundaryConditions(True) - system.addForce(posresHMMM) - - if inputs.fc_dcle > 0: - posresDCLE = CustomCentroidBondForce(1, 'k*dr^2; \ - dr=max(0, r-rfb); \ - r=abs(z1 - z0);') - posresDCLE.addGlobalParameter('k', inputs.fc_dcle) - posresDCLE.addGlobalParameter('rfb', inputs.fbres_rfb) - posresDCLE.addGlobalParameter('z0', boxlz / 2.0) - - # add groups and bonds - for i, line in enumerate(open('restraints/dcle_pos.txt', 'r')): - atoms = list(map(int, line.strip().split())) - posresDCLE.addGroup(atoms) - posresDCLE.addBond([i]) - posresDCLE.setUsesPeriodicBoundaryConditions(True) - system.addForce(posresDCLE) - - if inputs.fc_ldih > 0: - # dihedral restraints for lipids - dihresMEMB = CustomTorsionForce('fc_ldih*max(0, abs(diff+wrap) - rwidth)^2; \ - wrap = 2*pi*(step(-diff-pi)-step(diff-pi)); \ - diff = theta - rtheta0; \ - rtheta0 = theta0*pi/180; \ - rwidth = width*pi/180;') - dihresMEMB.addGlobalParameter('fc_ldih', inputs.fc_ldih) - dihresMEMB.addGlobalParameter('pi', 3.141592653589793) - dihresMEMB.addPerTorsionParameter('width') - dihresMEMB.addPerTorsionParameter('theta0') - for line in open('restraints/dihe.txt', 'r'): - segments = line.strip().split() - atom1 = int(segments[0]) - atom2 = int(segments[1]) - atom3 = int(segments[2]) - atom4 = int(segments[3]) - theta0 = float(segments[4]) - width = float(segments[5]) - dihresMEMB.addTorsion(atom1,atom2,atom3,atom4,[width,theta0]) - system.addForce(dihresMEMB) - - if inputs.fc_cdih > 0: - # dihedral restraints for carbohydrates - dihresCARB = CustomTorsionForce('fc_cdih*max(0, abs(diff+wrap) - rwidth)^2; \ - wrap = 2*pi*(step(-diff-pi)-step(diff-pi)); \ - diff = theta - rtheta0; \ - rtheta0 = theta0*pi/180; \ - rwidth = width*pi/180;') - dihresCARB.addGlobalParameter('fc_cdih', inputs.fc_cdih) - dihresCARB.addGlobalParameter('pi', 3.141592653589793) - dihresCARB.addPerTorsionParameter('width') - dihresCARB.addPerTorsionParameter('theta0') - if os.path.isfile('restraints/carbohydrate_restraint.dat'): - for line in open('restraints/carbohydrate_restraint.dat', 'r'): - segments = line.strip().split() - atom1 = int(segments[0]) - atom2 = int(segments[1]) - atom3 = int(segments[2]) - atom4 = int(segments[3]) - theta0 = float(segments[4]) - width = float(segments[5]) - dihresCARB.addTorsion(atom1,atom2,atom3,atom4,[width,theta0]) - if os.path.isfile('restraints/detergent_carbohydrate_restraint.dat'): - for line in open('restraints/detergent_carbohydrate_restraint.dat', 'r'): - segments = line.strip().split() - atom1 = int(segments[0]) - atom2 = int(segments[1]) - atom3 = int(segments[2]) - atom4 = int(segments[3]) - theta0 = float(segments[4]) - width = float(segments[5]) - dihresCARB.addTorsion(atom1,atom2,atom3,atom4,[width,theta0]) - system.addForce(dihresCARB) - - return system diff --git a/data/benz/waterbox/openmm/omm_rewrap.py b/data/benz/waterbox/openmm/omm_rewrap.py deleted file mode 100755 index abc80add..00000000 --- a/data/benz/waterbox/openmm/omm_rewrap.py +++ /dev/null @@ -1,84 +0,0 @@ -""" -Generated by CHARMM-GUI (http://www.charmm-gui.org) - -omm_rewrap.py - -This module is for re-wrapping coordinates for CHARMM DOMDEC output coordinates. - -Correspondance: jul316@lehigh.edu or wonpil@lehigh.edu -Last update: March 29, 2017 -""" - -from __future__ import print_function -import os -from math import * - -from simtk.unit import * -from simtk.openmm import * -from simtk.openmm.app import * - -def rewrap(simulation): - bonds = simulation.topology.bonds() - positions = simulation.context.getState(getPositions=True).getPositions() - box = simulation.context.getState().getPeriodicBoxVectors() - boxlx = box[0][0]/angstrom - boxly = box[1][1]/angstrom - boxlz = box[2][2]/angstrom - - min_crds = [positions[0][0]/angstrom, positions[0][1]/angstrom, positions[0][2]/angstrom] - max_crds = [positions[0][0]/angstrom, positions[0][1]/angstrom, positions[0][2]/angstrom] - - for position in positions: - min_crds[0] = min(min_crds[0], position[0]/angstrom) - min_crds[1] = min(min_crds[1], position[1]/angstrom) - min_crds[2] = min(min_crds[2], position[2]/angstrom) - max_crds[0] = max(max_crds[0], position[0]/angstrom) - max_crds[1] = max(max_crds[1], position[1]/angstrom) - max_crds[2] = max(max_crds[2], position[2]/angstrom) - - xcen = (max_crds[0] + min_crds[0]) / 2.0 - ycen = (max_crds[1] + min_crds[1]) / 2.0 - zcen = (max_crds[2] + min_crds[2]) / 2.0 - - for bond in bonds: - atom1 = bond[0] - atom2 = bond[1] - atom1id = atom1.index - atom2id = atom2.index - res1 = atom1.residue - res2 = atom2.residue - - x1, y1, z1 = positions[atom1id] - x2, y2, z2 = positions[atom2id] - dx = fabs(x1/angstrom - x2/angstrom) - dy = fabs(y1/angstrom - y2/angstrom) - dz = fabs(z1/angstrom - z2/angstrom) - - if dx > boxlx/2 or dy > boxly/2 or dz > boxlz/2: - for atom in res2.atoms(): - oldx = positions[atom.index][0]/angstrom - oldy = positions[atom.index][1]/angstrom - oldz = positions[atom.index][2]/angstrom - if dx > boxlx/2.0: - if oldx < xcen: newx = oldx + boxlx - else: newx = oldx - boxlx - else: - newx = oldx - if dy > boxly/2.0: - if oldy < ycen: newy = oldy + boxly - else: newy = oldy - boxly - else: - newy = oldy - if dz > boxlz/2.0: - if oldz < zcen: newz = oldz + boxlz - else: newz = oldz - boxlz - else: - newz = oldz - - new_position = Vec3(newx, newy, newz) - positions[atom.index] = Quantity(new_position, angstroms) - - simulation.context.setPositions(positions) - - return simulation - diff --git a/data/benz/waterbox/openmm/omm_vfswitch.py b/data/benz/waterbox/openmm/omm_vfswitch.py deleted file mode 100644 index 97c4b85f..00000000 --- a/data/benz/waterbox/openmm/omm_vfswitch.py +++ /dev/null @@ -1,147 +0,0 @@ -""" -Generated by CHARMM-GUI (http://www.charmm-gui.org) - -omm_vfswitch.py - -This module contains vdW force-switching fuctions for OpenMM. - -Correspondance: jul316@lehigh.edu or wonpil@lehigh.edu -Last update: March 29, 2017 -""" - -from simtk.unit import * -from simtk.openmm import * -from simtk.openmm.app import * - -def vfswitch(system, psf, inputs): - r_on = inputs.r_on - r_off = inputs.r_off - - # custom nonbonded force for force-switch - chknbfix = False - for force in system.getForces(): - if isinstance(force, NonbondedForce): - nonbonded = force - if isinstance(force, CustomNonbondedForce) and force.getNumTabulatedFunctions() == 2: - nbfix = force - chknbfix = True - - # vfswitch - vfswitch = CustomNonbondedForce('step(Ron-r)*(ccnba*tr6*tr6-ccnbb*tr6+ccnbb*onoff3-ccnba*onoff6) \ - +step(r-Ron)*step(Roff-r)*(cr12*rjunk6 - cr6*rjunk3) \ - -step(r-Ron)*step(Ron-r)*(cr12*rjunk6 - cr6*rjunk3); \ - cr6 = ccnbb*ofdif3*rjunk3; \ - cr12 = ccnba*ofdif6*rjunk6; \ - rjunk3 = r3-recof3; \ - rjunk6 = tr6-recof6; \ - r3 = r1*tr2; \ - r1 = sqrt(tr2); \ - tr6 = tr2 * tr2 * tr2; \ - tr2 = 1.0/s2; \ - s2 = r*r; \ - ccnbb = 4.0*epsilon*sigma^6; \ - ccnba = 4.0*epsilon*sigma^12; \ - sigma = sigma1+sigma2; \ - epsilon = epsilon1*epsilon2; \ - onoff3 = recof3/on3; \ - onoff6 = recof6/on6; \ - ofdif3 = off3/(off3 - on3); \ - ofdif6 = off6/(off6 - on6); \ - recof3 = 1.0/off3; \ - on6 = on3*on3; \ - on3 = c2onnb*Ron; \ - recof6 = 1.0/off6; \ - off6 = off3*off3; \ - off3 = c2ofnb*Roff; \ - c2ofnb = Roff*Roff; \ - c2onnb = Ron*Ron; \ - Ron = %f; \ - Roff = %f;' % (r_on, r_off) ) - vfswitch.addPerParticleParameter('sigma') - vfswitch.addPerParticleParameter('epsilon') - vfswitch.setNonbondedMethod(vfswitch.CutoffPeriodic) - vfswitch.setCutoffDistance(nonbonded.getCutoffDistance()) - for i in range(nonbonded.getNumParticles()): - chg, sig, eps = nonbonded.getParticleParameters(i) - nonbonded.setParticleParameters(i, chg, 0.0, 0.0) # zero-out LJ - sig = sig*0.5 - eps = eps**0.5 - vfswitch.addParticle([sig, eps]) - for i in range(nonbonded.getNumExceptions()): - atom1, atom2 = nonbonded.getExceptionParameters(i)[:2] - vfswitch.addExclusion(atom1, atom2) - vfswitch.setForceGroup(psf.NONBONDED_FORCE_GROUP) - system.addForce(vfswitch) - - # vfswitch14 - vfswitch14 = CustomBondForce('step(Ron-r)*(ccnba*tr6*tr6-ccnbb*tr6+ccnbb*onoff3-ccnba*onoff6) \ - +step(r-Ron)*step(Roff-r)*(cr12*rjunk6 - cr6*rjunk3) \ - -step(r-Ron)*step(Ron-r)*(cr12*rjunk6 - cr6*rjunk3); \ - cr6 = ccnbb*ofdif3*rjunk3; \ - cr12 = ccnba*ofdif6*rjunk6; \ - rjunk3 = r3-recof3; \ - rjunk6 = tr6-recof6; \ - r3 = r1*tr2; \ - r1 = sqrt(tr2); \ - tr6 = tr2 * tr2 * tr2; \ - tr2 = 1.0/s2; \ - s2 = r*r; \ - ccnbb = 4.0*epsilon*sigma^6; \ - ccnba = 4.0*epsilon*sigma^12; \ - onoff3 = recof3/on3; \ - onoff6 = recof6/on6; \ - ofdif3 = off3/(off3 - on3); \ - ofdif6 = off6/(off6 - on6); \ - recof3 = 1.0/off3; \ - on6 = on3*on3; \ - on3 = c2onnb*Ron; \ - recof6 = 1.0/off6; \ - off6 = off3*off3; \ - off3 = c2ofnb*Roff; \ - c2ofnb = Roff*Roff; \ - c2onnb = Ron*Ron; \ - Ron = %f; \ - Roff = %f;' % (r_on, r_off) ) - vfswitch14.addPerBondParameter('sigma') - vfswitch14.addPerBondParameter('epsilon') - for i in range(nonbonded.getNumExceptions()): - atom1, atom2, chg, sig, eps = nonbonded.getExceptionParameters(i) - nonbonded.setExceptionParameters(i, atom1, atom2, chg, 0.0, 0.0) # zero-out LJ14 - vfswitch14.addBond(atom1, atom2, [sig, eps]) - system.addForce(vfswitch14) - - # vfswitch_NBFIX - if chknbfix: - nbfix.setEnergyFunction('step(Ron-r)*(ccnba*tr6*tr6-ccnbb*tr6+ccnbb*onoff3-ccnba*onoff6) \ - +step(r-Ron)*step(Roff-r)*(cr12*rjunk6 - cr6*rjunk3) \ - -step(r-Ron)*step(Ron-r)*(cr12*rjunk6 - cr6*rjunk3); \ - cr6 = ccnbb*ofdif3*rjunk3; \ - cr12 = ccnba*ofdif6*rjunk6; \ - rjunk3 = r3-recof3; \ - rjunk6 = tr6-recof6; \ - r3 = r1*tr2; \ - r1 = sqrt(tr2); \ - tr6 = tr2 * tr2 * tr2; \ - tr2 = 1.0/s2; \ - s2 = r*r; \ - ccnbb = bcoef(type1, type2); \ - ccnba = acoef(type1, type2)^2; \ - onoff3 = recof3/on3; \ - onoff6 = recof6/on6; \ - ofdif3 = off3/(off3 - on3); \ - ofdif6 = off6/(off6 - on6); \ - recof3 = 1.0/off3; \ - on6 = on3*on3; \ - on3 = c2onnb*Ron; \ - recof6 = 1.0/off6; \ - off6 = off3*off3; \ - off3 = c2ofnb*Roff; \ - c2ofnb = Roff*Roff; \ - c2onnb = Ron*Ron; \ - Ron = %f; \ - Roff = %f;' % (r_on, r_off) ) - - # turn off long range correction (OpenMM Issues: #2353) - nbfix.setUseLongRangeCorrection(False) - - return system diff --git a/data/benz/waterbox/openmm/openmm_run.py b/data/benz/waterbox/openmm/openmm_run.py deleted file mode 100755 index 1770f490..00000000 --- a/data/benz/waterbox/openmm/openmm_run.py +++ /dev/null @@ -1,157 +0,0 @@ -""" -Generated by CHARMM-GUI (http://www.charmm-gui.org) - -openmm_run.py - -This program is OpenMM running scripts written in python. - -Correspondance: jul316@lehigh.edu or wonpil@lehigh.edu -Last update: March 29, 2017 -""" - -from __future__ import print_function -import argparse -import sys -import os - -from omm_readinputs import * -from omm_readparams import * -from omm_vfswitch import * -from omm_barostat import * -from omm_restraints import * -from omm_rewrap import * - -from simtk.unit import * -from simtk.openmm import * -from simtk.openmm.app import * - -parser = argparse.ArgumentParser() -parser.add_argument('-i', dest='inpfile', help='Input parameter file', required=True) -parser.add_argument('-p', dest='psffile', help='Input CHARMM PSF file', required=True) -parser.add_argument('-c', dest='crdfile', help='Input CHARMM CRD file', required=True) -parser.add_argument('-t', dest='toppar', help='Input CHARMM-GUI toppar stream file', required=True) -parser.add_argument('-b', dest='sysinfo', help='Input CHARMM-GUI sysinfo stream file (optional)', default=None) -parser.add_argument('-icrst', metavar='RSTFILE', dest='icrst', help='Input CHARMM RST file (optional)', default=None) -parser.add_argument('-irst', metavar='RSTFILE', dest='irst', help='Input restart file (optional)', default=None) -parser.add_argument('-ichk', metavar='CHKFILE', dest='ichk', help='Input checkpoint file (optional)', default=None) -parser.add_argument('-opdb', metavar='PDBFILE', dest='opdb', help='Output PDB file (optional)', default=None) -parser.add_argument('-orst', metavar='RSTFILE', dest='orst', help='Output restart file (optional)', default=None) -parser.add_argument('-ochk', metavar='CHKFILE', dest='ochk', help='Output checkpoint file (optional)', default=None) -parser.add_argument('-odcd', metavar='DCDFILE', dest='odcd', help='Output trajectory file (optional)', default=None) -parser.add_argument('-rewrap', dest='rewrap', help='Re-wrap the coordinates in a molecular basis (optional)', action='store_true', default=False) -args = parser.parse_args() - -# Load parameters -print("Loading parameters") -inputs = read_inputs(args.inpfile) -params = read_params(args.toppar) -psf = read_psf(args.psffile) -crd = read_crd(args.crdfile) -if args.sysinfo: - psf = read_box(psf, args.sysinfo) -else: - psf = gen_box(psf, crd) - -# Build system -nboptions = dict(nonbondedMethod=inputs.coulomb, - nonbondedCutoff=inputs.r_off*nanometers, - constraints=inputs.cons, - ewaldErrorTolerance=inputs.ewald_Tol) -if inputs.vdw == 'Switch': nboptions['switchDistance'] = inputs.r_on*nanometers -if inputs.vdw == 'LJPME': nboptions['nonbondedMethod'] = LJPME - -system = psf.createSystem(params, **nboptions) -if inputs.vdw == 'Force-switch': system = vfswitch(system, psf, inputs) - -if inputs.lj_lrc == 'yes': - for force in system.getForces(): - if isinstance(force, NonbondedForce): force.setUseDispersionCorrection(True) - if isinstance(force, CustomNonbondedForce) and force.getNumTabulatedFunctions() != 1: - force.setUseLongRangeCorrection(True) - -if inputs.e14scale != 1.0: - for force in system.getForces(): - if isinstance(force, NonbondedForce): nonbonded = force; break - for i in range(nonbonded.getNumExceptions()): - atom1, atom2, chg, sig, eps = nonbonded.getExceptionParameters(i) - nonbonded.setExceptionParameters(i, atom1, atom2, chg*inputs.e14scale, sig, eps) - -if inputs.pcouple == 'yes': system = barostat(system, inputs) -if inputs.rest == 'yes': system = restraints(system, crd, inputs) -integrator = LangevinIntegrator(inputs.temp*kelvin, inputs.fric_coeff/picosecond, inputs.dt*picoseconds) - -# Set platform -platform = Platform.getPlatformByName('CUDA') -prop = dict(CudaPrecision='single') - -# Build simulation context -simulation = Simulation(psf.topology, system, integrator, platform, prop) -simulation.context.setPositions(crd.positions) -if args.icrst: - charmm_rst = read_charmm_rst(args.icrst) - simulation.context.setPositions(charmm_rst.positions) - simulation.context.setVelocities(charmm_rst.velocities) - simulation.context.setPeriodicBoxVectors(charmm_rst.box[0], charmm_rst.box[1], charmm_rst.box[2]) -if args.irst: - with open(args.irst, 'r') as f: - simulation.context.setState(XmlSerializer.deserialize(f.read())) -if args.ichk: - with open(args.ichk, 'rb') as f: - simulation.context.loadCheckpoint(f.read()) - -# Re-wrap -if args.rewrap: - simulation = rewrap(simulation) - -# Calculate initial system energy -print("\nInitial system energy") -print(simulation.context.getState(getEnergy=True).getPotentialEnergy()) - -# Energy minimization -if inputs.mini_nstep > 0: - print("\nEnergy minimization: %s steps" % inputs.mini_nstep) - simulation.minimizeEnergy(tolerance=inputs.mini_Tol*kilojoule/mole, maxIterations=inputs.mini_nstep) - print(simulation.context.getState(getEnergy=True).getPotentialEnergy()) - -# Generate initial velocities -if inputs.gen_vel == 'yes': - print("\nGenerate initial velocities") - if inputs.gen_seed: - simulation.context.setVelocitiesToTemperature(inputs.gen_temp, inputs.gen_seed) - else: - simulation.context.setVelocitiesToTemperature(inputs.gen_temp) - -# Production -if inputs.nstep > 0: - print("\nMD run: %s steps" % inputs.nstep) - if inputs.nstdcd > 0: - if not args.odcd: args.odcd = 'output.dcd' - simulation.reporters.append(DCDReporter(args.odcd, inputs.nstdcd)) - simulation.reporters.append( - StateDataReporter(sys.stdout, inputs.nstout, step=True, time=True, potentialEnergy=True, temperature=True, progress=True, - remainingTime=True, speed=True, totalSteps=inputs.nstep, separator='\t') - ) - # Simulated annealing? - if inputs.annealing == 'yes': - interval = inputs.interval - temp = inputs.temp_init - for i in range(inputs.nstep): - integrator.setTemperature(temp*kelvin) - simulation.step(1) - temp += interval - else: - simulation.step(inputs.nstep) - -# Write restart file -if not (args.orst or args.ochk): args.orst = 'output.rst' -if args.orst: - state = simulation.context.getState( getPositions=True, getVelocities=True ) - with open(args.orst, 'w') as f: - f.write(XmlSerializer.serialize(state)) -if args.ochk: - with open(args.ochk, 'wb') as f: - f.write(simulation.context.createCheckpoint()) -if args.opdb: - crd = simulation.context.getState(getPositions=True).getPositions() - PDBFile.writeFile(psf.topology, crd, open(args.opdb, 'w')) - diff --git a/data/benz/waterbox/openmm/restraints/prot_pos.txt b/data/benz/waterbox/openmm/restraints/prot_pos.txt deleted file mode 100644 index f10cfa18..00000000 --- a/data/benz/waterbox/openmm/restraints/prot_pos.txt +++ /dev/null @@ -1,10 +0,0 @@ -0 BB -1 BB -2 BB -3 BB -4 BB -5 BB -6 BB -7 BB -8 BB -9 BB diff --git a/data/benz/waterbox/openmm/step3_input.crd b/data/benz/waterbox/openmm/step3_input.crd deleted file mode 100644 index 2ae0f99d..00000000 --- a/data/benz/waterbox/openmm/step3_input.crd +++ /dev/null @@ -1,1822 +0,0 @@ -* GENERATED BY CHARMM-GUI FF-Converter -* DATE: 04/13/21 05:10:11 -* - 1818 EXT - 1 1 BMI C1 14.6763701875 11.5305581031 13.4990080386 HETA 1 0.0000000000 - 2 1 BMI C2 13.2824106066 11.3336595880 13.4998213619 HETA 1 0.0000000000 - 3 1 BMI C3 12.4704784546 12.4614073772 13.5001445406 HETA 1 0.0000000000 - 4 1 BMI N1 11.9012641418 14.6135695052 13.4986475039 HETA 1 0.0000000000 - 5 1 BMI C4 10.7515524748 13.7870217393 13.5003425817 HETA 1 0.0000000000 - 6 1 BMI N2 11.0596225638 12.5340341924 13.5001761635 HETA 1 0.0000000000 - 7 1 BMI C5 12.9818467526 13.7238066971 13.4980419062 HETA 1 0.0000000000 - 8 1 BMI C6 14.3609517754 13.9669330069 13.4966514297 HETA 1 0.0000000000 - 9 1 BMI C7 15.2151950710 12.8404642573 13.4973918224 HETA 1 0.0000000000 - 10 1 BMI C8 14.9349123955 15.3529606429 13.4950393590 HETA 1 0.0000000000 - 11 1 BMI H1 15.0117966883 15.7179578492 14.5411585539 HETA 1 0.0000000000 - 12 1 BMI H2 14.2803555748 16.0296628745 12.9042178083 HETA 1 0.0000000000 - 13 1 BMI H3 15.9413883572 15.3401693409 13.0240676217 HETA 1 0.0000000000 - 14 1 BMI H4 16.2855327651 12.9825883811 13.4663262293 HETA 1 0.0000000000 - 15 1 BMI H5 15.3384724234 10.6775491622 13.4814241600 HETA 1 0.0000000000 - 16 1 BMI H6 12.8241023042 10.3590422012 13.4379344313 HETA 1 0.0000000000 - 17 1 BMI H7 11.9373729782 15.6187752245 13.5209885976 HETA 1 0.0000000000 - 18 1 BMI H8 9.7329471828 14.1917109869 13.5092159716 HETA 1 0.0000000000 - 19 2 TIP3 OH2 12.1701794901 10.0324493031 6.7101381121 SOLV 1 0.0000000000 - 20 2 TIP3 H1 12.0264658883 11.0020482736 6.6889836379 SOLV 1 0.0000000000 - 21 2 TIP3 H2 11.4185547114 9.7356960487 6.1673671167 SOLV 1 0.0000000000 - 22 3 TIP3 OH2 10.6089102668 9.3332609357 10.9363405274 SOLV 2 0.0000000000 - 23 3 TIP3 H1 11.1276345943 8.8968452962 11.6353144272 SOLV 2 0.0000000000 - 24 3 TIP3 H2 10.1675170576 8.5698909317 10.5078489107 SOLV 2 0.0000000000 - 25 4 TIP3 OH2 2.9492554791 8.5412607573 11.8374904111 SOLV 3 0.0000000000 - 26 4 TIP3 H1 3.1086849093 7.8715836241 12.5293969939 SOLV 3 0.0000000000 - 27 4 TIP3 H2 3.8446997643 8.7223609085 11.4951716341 SOLV 3 0.0000000000 - 28 5 TIP3 OH2 14.5830517187 12.2481641030 8.9786450239 SOLV 4 0.0000000000 - 29 5 TIP3 H1 14.1034510054 11.4096495558 9.1609417065 SOLV 4 0.0000000000 - 30 5 TIP3 H2 14.8442155042 12.5080333066 9.8654461581 SOLV 4 0.0000000000 - 31 6 TIP3 OH2 4.3167792636 13.5342559177 10.1339822539 SOLV 5 0.0000000000 - 32 6 TIP3 H1 4.0457060605 12.6198408800 9.9037627253 SOLV 5 0.0000000000 - 33 6 TIP3 H2 5.2735110678 13.4111257729 10.2728476475 SOLV 5 0.0000000000 - 34 7 TIP3 OH2 0.5196691463 6.6567602242 5.9348695261 SOLV 6 0.0000000000 - 35 7 TIP3 H1 0.8021038523 7.5187823493 6.2858630009 SOLV 6 0.0000000000 - 36 7 TIP3 H2 -0.3453195822 6.5434092726 6.3596403193 SOLV 6 0.0000000000 - 37 8 TIP3 OH2 1.4961322014 8.9695207407 8.1847071941 SOLV 7 0.0000000000 - 38 8 TIP3 H1 1.9776809047 8.1643727438 8.4594860598 SOLV 7 0.0000000000 - 39 8 TIP3 H2 2.1836911467 9.6460239221 8.1954201492 SOLV 7 0.0000000000 - 40 9 TIP3 OH2 11.7855256438 17.4647406589 9.1297894683 SOLV 8 0.0000000000 - 41 9 TIP3 H1 12.1581992028 16.7761259625 8.5426769285 SOLV 8 0.0000000000 - 42 9 TIP3 H2 11.3042508551 16.9541268800 9.7899921345 SOLV 8 0.0000000000 - 43 10 TIP3 OH2 9.3850038199 11.8021873736 11.2566686735 SOLV 9 0.0000000000 - 44 10 TIP3 H1 9.8345913493 10.9787275529 10.9668423655 SOLV 9 0.0000000000 - 45 10 TIP3 H2 9.9903994111 12.0755325930 11.9737382824 SOLV 9 0.0000000000 - 46 11 TIP3 OH2 18.2863795793 3.2032055009 11.8458015230 SOLV 10 0.0000000000 - 47 11 TIP3 H1 18.4223015893 3.9431683366 12.4702519782 SOLV 10 0.0000000000 - 48 11 TIP3 H2 18.9398616852 3.4167701261 11.1461670528 SOLV 10 0.0000000000 - 49 12 TIP3 OH2 12.4181991830 6.0432054092 10.9224530675 SOLV 11 0.0000000000 - 50 12 TIP3 H1 12.4862084540 5.0783629226 11.0934327512 SOLV 11 0.0000000000 - 51 12 TIP3 H2 12.1167528055 6.0270435357 9.9932488574 SOLV 11 0.0000000000 - 52 13 TIP3 OH2 5.9728694661 4.0692890783 8.3989056137 SOLV 12 0.0000000000 - 53 13 TIP3 H1 5.9803952957 4.9268382593 7.9248169871 SOLV 12 0.0000000000 - 54 13 TIP3 H2 5.5457622788 3.5039610022 7.7242209520 SOLV 12 0.0000000000 - 55 14 TIP3 OH2 13.6293325500 4.4904550251 6.6913835509 SOLV 13 0.0000000000 - 56 14 TIP3 H1 14.1198990592 4.2724854283 7.5227766424 SOLV 13 0.0000000000 - 57 14 TIP3 H2 14.3368877081 4.9360925135 6.1858201613 SOLV 13 0.0000000000 - 58 15 TIP3 OH2 2.6848448050 6.5937871608 8.8767864584 SOLV 14 0.0000000000 - 59 15 TIP3 H1 3.2171322984 5.9985050765 9.4388565645 SOLV 14 0.0000000000 - 60 15 TIP3 H2 2.7482479938 6.1375368190 8.0115612497 SOLV 14 0.0000000000 - 61 16 TIP3 OH2 6.9534945745 8.0534172316 8.8823839628 SOLV 15 0.0000000000 - 62 16 TIP3 H1 7.8450694418 7.7210239169 9.1199528322 SOLV 15 0.0000000000 - 63 16 TIP3 H2 6.6189793605 7.3505443223 8.2851280222 SOLV 15 0.0000000000 - 64 17 TIP3 OH2 18.4867290338 4.9932544634 14.0369099425 SOLV 16 0.0000000000 - 65 17 TIP3 H1 17.7313523141 5.5709469311 13.7901622812 SOLV 16 0.0000000000 - 66 17 TIP3 H2 18.5140286321 5.1305426487 14.9979665984 SOLV 16 0.0000000000 - 67 18 TIP3 OH2 4.3555949851 3.2181532639 12.6187257996 SOLV 17 0.0000000000 - 68 18 TIP3 H1 4.0469561533 3.7594620211 11.8656363560 SOLV 17 0.0000000000 - 69 18 TIP3 H2 3.6982132153 3.4485805636 13.3065567930 SOLV 17 0.0000000000 - 70 19 TIP3 OH2 11.7205855459 12.6154084300 5.9546825497 SOLV 18 0.0000000000 - 71 19 TIP3 H1 11.5276435890 12.6062014815 4.9930305055 SOLV 18 0.0000000000 - 72 19 TIP3 H2 11.2103712086 13.4152803187 6.2119983152 SOLV 18 0.0000000000 - 73 20 TIP3 OH2 6.9770196985 10.9731955805 12.2073331594 SOLV 19 0.0000000000 - 74 20 TIP3 H1 6.4879937962 11.7447074952 12.5734248250 SOLV 19 0.0000000000 - 75 20 TIP3 H2 7.7746003161 11.4103805465 11.8305197836 SOLV 19 0.0000000000 - 76 21 TIP3 OH2 14.9361977593 4.0602035997 8.9614207561 SOLV 20 0.0000000000 - 77 21 TIP3 H1 14.9590163527 3.2102066379 9.4437606129 SOLV 20 0.0000000000 - 78 21 TIP3 H2 15.3278189382 4.6659096919 9.6240040340 SOLV 20 0.0000000000 - 79 22 TIP3 OH2 4.1953045092 4.7772890634 10.3341194560 SOLV 21 0.0000000000 - 80 22 TIP3 H1 4.7740599358 5.3712831068 10.8614132656 SOLV 21 0.0000000000 - 81 22 TIP3 H2 4.8536457100 4.4141071579 9.6941384161 SOLV 21 0.0000000000 - 82 23 TIP3 OH2 5.5247739763 13.0580049068 13.3149490330 SOLV 22 0.0000000000 - 83 23 TIP3 H1 5.5717116732 14.0343803391 13.2641735505 SOLV 22 0.0000000000 - 84 23 TIP3 H2 4.5692053397 12.9456034430 13.4851380995 SOLV 22 0.0000000000 - 85 24 TIP3 OH2 2.2010031670 12.6880003166 4.5032750421 SOLV 23 0.0000000000 - 86 24 TIP3 H1 1.7497030579 13.0801043002 3.7371901147 SOLV 23 0.0000000000 - 87 24 TIP3 H2 2.2395268841 13.4584983422 5.1093342750 SOLV 23 0.0000000000 - 88 25 TIP3 OH2 15.8145703276 2.5368485288 12.8825097391 SOLV 24 0.0000000000 - 89 25 TIP3 H1 15.1742823789 2.4111089099 12.1629759861 SOLV 24 0.0000000000 - 90 25 TIP3 H2 16.6177233603 2.7566346438 12.3614314661 SOLV 24 0.0000000000 - 91 26 TIP3 OH2 7.9636506105 0.7489168881 9.1595875581 SOLV 25 0.0000000000 - 92 26 TIP3 H1 8.2876590755 -0.1718120920 9.3061899808 SOLV 25 0.0000000000 - 93 26 TIP3 H2 7.2051184871 0.7781963840 9.7624692014 SOLV 25 0.0000000000 - 94 27 TIP3 OH2 13.0910206280 16.0145219819 7.1457500424 SOLV 26 0.0000000000 - 95 27 TIP3 H1 13.4925253879 15.1279192980 6.9805866356 SOLV 26 0.0000000000 - 96 27 TIP3 H2 13.9185946418 16.5422874149 7.2598243334 SOLV 26 0.0000000000 - 97 28 TIP3 OH2 14.1883647028 13.5999531332 6.6304558087 SOLV 27 0.0000000000 - 98 28 TIP3 H1 13.3703167648 13.1305980218 6.3711211355 SOLV 27 0.0000000000 - 99 28 TIP3 H2 14.4616878936 13.0831107333 7.4210772746 SOLV 27 0.0000000000 - 100 29 TIP3 OH2 10.5729747401 9.2420630639 4.5930562732 SOLV 28 0.0000000000 - 101 29 TIP3 H1 9.8572568472 9.8821893120 4.3829799568 SOLV 28 0.0000000000 - 102 29 TIP3 H2 11.1218529645 9.2956690762 3.7959122113 SOLV 28 0.0000000000 - 103 30 TIP3 OH2 10.5871586999 7.6830761184 1.2395979220 SOLV 29 0.0000000000 - 104 30 TIP3 H1 11.2991927986 7.9842251481 1.8315059225 SOLV 29 0.0000000000 - 105 30 TIP3 H2 11.0743625698 7.3921999505 0.4622134048 SOLV 29 0.0000000000 - 106 31 TIP3 OH2 17.4859506598 9.1797390135 12.8261898062 SOLV 30 0.0000000000 - 107 31 TIP3 H1 16.9543798388 9.9553851180 12.6080409036 SOLV 30 0.0000000000 - 108 31 TIP3 H2 18.1757720761 9.2529860882 12.1302933313 SOLV 30 0.0000000000 - 109 32 TIP3 OH2 14.2178944390 9.4694047628 5.0117243176 SOLV 31 0.0000000000 - 110 32 TIP3 H1 13.5349146035 9.7026306607 5.6839857746 SOLV 31 0.0000000000 - 111 32 TIP3 H2 14.8872717576 9.0532989575 5.5899799840 SOLV 31 0.0000000000 - 112 33 TIP3 OH2 13.8186347332 7.5075121854 14.9506623815 SOLV 32 0.0000000000 - 113 33 TIP3 H1 13.7803626292 8.3287140720 15.4862741168 SOLV 32 0.0000000000 - 114 33 TIP3 H2 13.1902639025 7.7307837244 14.2253952166 SOLV 32 0.0000000000 - 115 34 TIP3 OH2 5.6652591720 10.0044399824 7.3254629049 SOLV 33 0.0000000000 - 116 34 TIP3 H1 5.4716952711 9.5729106177 6.4653347935 SOLV 33 0.0000000000 - 117 34 TIP3 H2 6.1977317028 9.3218349558 7.7813278706 SOLV 33 0.0000000000 - 118 35 TIP3 OH2 7.1908620491 13.7245363785 9.8985569184 SOLV 34 0.0000000000 - 119 35 TIP3 H1 7.0949260796 13.8226228343 8.9267216178 SOLV 34 0.0000000000 - 120 35 TIP3 H2 7.9605083727 13.1364539154 9.9791071538 SOLV 34 0.0000000000 - 121 36 TIP3 OH2 5.5137652486 9.0330646936 10.9743084005 SOLV 35 0.0000000000 - 122 36 TIP3 H1 6.0958289209 8.7625401418 10.2242253521 SOLV 35 0.0000000000 - 123 36 TIP3 H2 6.0720593479 9.7171777876 11.4147933188 SOLV 35 0.0000000000 - 124 37 TIP3 OH2 6.8371434441 12.9350971445 15.8062719429 SOLV 36 0.0000000000 - 125 37 TIP3 H1 6.2459918831 13.6415332306 16.1277424242 SOLV 36 0.0000000000 - 126 37 TIP3 H2 6.5024350556 12.8233682307 14.8982136209 SOLV 36 0.0000000000 - 127 38 TIP3 OH2 12.8352703647 8.4930215201 2.8417642565 SOLV 37 0.0000000000 - 128 38 TIP3 H1 13.3304342861 8.9064047995 3.5883941445 SOLV 37 0.0000000000 - 129 38 TIP3 H2 13.2613248189 8.9504617886 2.0793185696 SOLV 37 0.0000000000 - 130 39 TIP3 OH2 3.7460924087 9.1580918818 15.3180532186 SOLV 38 0.0000000000 - 131 39 TIP3 H1 3.8729378746 10.0217829598 15.7608987329 SOLV 38 0.0000000000 - 132 39 TIP3 H2 2.8435573030 9.2704509583 14.9845958851 SOLV 38 0.0000000000 - 133 40 TIP3 OH2 10.5677087415 15.0609079108 6.3679579380 SOLV 39 0.0000000000 - 134 40 TIP3 H1 11.3436631851 15.5891775501 6.6303540623 SOLV 39 0.0000000000 - 135 40 TIP3 H2 10.2384305104 15.5292299213 5.5821877239 SOLV 39 0.0000000000 - 136 41 TIP3 OH2 4.9476569219 14.9703895482 16.3171353757 SOLV 40 0.0000000000 - 137 41 TIP3 H1 5.0476096561 15.2957962594 15.3994357532 SOLV 40 0.0000000000 - 138 41 TIP3 H2 3.9884158735 15.0575913508 16.4703105563 SOLV 40 0.0000000000 - 139 42 TIP3 OH2 16.6646762466 0.8328551615 3.4836464316 SOLV 41 0.0000000000 - 140 42 TIP3 H1 15.6984347780 0.8768219524 3.3468924771 SOLV 41 0.0000000000 - 141 42 TIP3 H2 17.0023374888 1.5009099549 2.8456637938 SOLV 41 0.0000000000 - 142 43 TIP3 OH2 5.0141069682 8.9634203321 4.7687812835 SOLV 42 0.0000000000 - 143 43 TIP3 H1 4.4070911957 9.5767920110 4.2983283539 SOLV 42 0.0000000000 - 144 43 TIP3 H2 4.6891618132 8.1057269116 4.4721999107 SOLV 42 0.0000000000 - 145 44 TIP3 OH2 17.8083189496 15.0554535557 1.5722154153 SOLV 43 0.0000000000 - 146 44 TIP3 H1 18.0328228912 15.9841468559 1.3772778418 SOLV 43 0.0000000000 - 147 44 TIP3 H2 18.6838641384 14.6261216235 1.5683512932 SOLV 43 0.0000000000 - 148 45 TIP3 OH2 0.9697336129 11.2130863832 13.8259758182 SOLV 44 0.0000000000 - 149 45 TIP3 H1 0.3154279789 11.0656688068 13.1146526963 SOLV 44 0.0000000000 - 150 45 TIP3 H2 0.8488012845 10.4081469107 14.3615710671 SOLV 44 0.0000000000 - 151 46 TIP3 OH2 0.8792462023 14.5062703222 10.7017303621 SOLV 45 0.0000000000 - 152 46 TIP3 H1 1.6196987109 14.0651693032 10.2548191729 SOLV 45 0.0000000000 - 153 46 TIP3 H2 1.3352391622 14.8318825280 11.5022666318 SOLV 45 0.0000000000 - 154 47 TIP3 OH2 18.6134496866 15.0514845261 16.5479733641 SOLV 46 0.0000000000 - 155 47 TIP3 H1 18.4494394266 14.0896540590 16.5743020880 SOLV 46 0.0000000000 - 156 47 TIP3 H2 17.7364815542 15.3905029063 16.8517505816 SOLV 46 0.0000000000 - 157 48 TIP3 OH2 10.3904130808 18.0092708269 4.9219478305 SOLV 47 0.0000000000 - 158 48 TIP3 H1 10.2196867844 18.0231723260 3.9573373525 SOLV 47 0.0000000000 - 159 48 TIP3 H2 9.9726823356 18.8359415745 5.2182931633 SOLV 47 0.0000000000 - 160 49 TIP3 OH2 3.9617792283 16.9185494239 6.9730124547 SOLV 48 0.0000000000 - 161 49 TIP3 H1 4.0612178868 16.6328910645 7.9072463239 SOLV 48 0.0000000000 - 162 49 TIP3 H2 3.4032694462 16.2038697593 6.6035418441 SOLV 48 0.0000000000 - 163 50 TIP3 OH2 12.9704223434 17.7259612299 2.0582357225 SOLV 49 0.0000000000 - 164 50 TIP3 H1 13.4839504826 16.9856596548 1.6712804867 SOLV 49 0.0000000000 - 165 50 TIP3 H2 13.1451922891 17.5881330837 3.0077770003 SOLV 49 0.0000000000 - 166 51 TIP3 OH2 13.0616034432 17.5743487910 4.8093649113 SOLV 50 0.0000000000 - 167 51 TIP3 H1 12.0859601225 17.6733534475 4.8858704774 SOLV 50 0.0000000000 - 168 51 TIP3 H2 13.2272654572 16.9322493670 5.5241114797 SOLV 50 0.0000000000 - 169 52 TIP3 OH2 15.6312383514 6.4032070493 16.8112477405 SOLV 51 0.0000000000 - 170 52 TIP3 H1 14.9476231609 6.7725012439 16.2215641975 SOLV 51 0.0000000000 - 171 52 TIP3 H2 15.6304090766 5.4640250799 16.5449094724 SOLV 51 0.0000000000 - 172 53 TIP3 OH2 2.9172403223 13.1036885349 14.3600065961 SOLV 52 0.0000000000 - 173 53 TIP3 H1 3.2582173361 12.6437164888 15.1542706612 SOLV 52 0.0000000000 - 174 53 TIP3 H2 2.2002805301 12.4853475587 14.0902937948 SOLV 52 0.0000000000 - 175 54 TIP3 OH2 5.4736120896 1.0568386513 11.2103491864 SOLV 53 0.0000000000 - 176 54 TIP3 H1 4.8125636398 1.0296378260 10.4848486890 SOLV 53 0.0000000000 - 177 54 TIP3 H2 5.1053968483 1.7851278586 11.7510731545 SOLV 53 0.0000000000 - 178 55 TIP3 OH2 9.9886666291 1.2730842448 15.2683028593 SOLV 54 0.0000000000 - 179 55 TIP3 H1 10.1030601155 0.4436360572 15.7819343175 SOLV 54 0.0000000000 - 180 55 TIP3 H2 9.2499706971 1.0406001877 14.6713208057 SOLV 54 0.0000000000 - 181 56 TIP3 OH2 13.0831611744 4.7993272262 15.0309958453 SOLV 55 0.0000000000 - 182 56 TIP3 H1 12.5535857483 4.7019264614 15.8570670856 SOLV 55 0.0000000000 - 183 56 TIP3 H2 13.2180342215 5.7651695909 14.9800243602 SOLV 55 0.0000000000 - 184 57 TIP3 OH2 13.9123340719 9.6945439195 0.6538051633 SOLV 56 0.0000000000 - 185 57 TIP3 H1 13.2556371695 9.8933285488 -0.0523585119 SOLV 56 0.0000000000 - 186 57 TIP3 H2 14.2613903464 10.5952934284 0.8158716544 SOLV 56 0.0000000000 - 187 58 TIP3 OH2 10.1132617079 3.2982204154 1.5613415909 SOLV 57 0.0000000000 - 188 58 TIP3 H1 9.6349489386 3.0189299551 2.3721161521 SOLV 57 0.0000000000 - 189 58 TIP3 H2 9.4082009917 3.7478662685 1.0646967249 SOLV 57 0.0000000000 - 190 59 TIP3 OH2 5.6067930282 6.4644267629 12.0210601878 SOLV 58 0.0000000000 - 191 59 TIP3 H1 4.9238301173 6.4879952324 12.7277001305 SOLV 58 0.0000000000 - 192 59 TIP3 H2 5.5892507645 7.3925106859 11.7123671472 SOLV 58 0.0000000000 - 193 60 TIP3 OH2 5.6381692425 6.4113501147 7.0550154492 SOLV 59 0.0000000000 - 194 60 TIP3 H1 4.6719245768 6.3205246189 6.9393258452 SOLV 59 0.0000000000 - 195 60 TIP3 H2 5.9226683218 6.1687787115 6.1471227769 SOLV 59 0.0000000000 - 196 61 TIP3 OH2 11.0562510311 6.7505615746 5.6358168960 SOLV 60 0.0000000000 - 197 61 TIP3 H1 10.8411745561 7.6650702809 5.3424783139 SOLV 60 0.0000000000 - 198 61 TIP3 H2 11.7244063576 6.4893469024 4.9777564209 SOLV 60 0.0000000000 - 199 62 TIP3 OH2 10.2827285359 6.9545666565 16.7064282542 SOLV 61 0.0000000000 - 200 62 TIP3 H1 9.8182596898 6.1708395247 17.0759679564 SOLV 61 0.0000000000 - 201 62 TIP3 H2 11.1136141643 6.9188768964 17.2220034033 SOLV 61 0.0000000000 - 202 63 TIP3 OH2 11.8851108643 6.0289863130 8.2224186240 SOLV 62 0.0000000000 - 203 63 TIP3 H1 11.4715864394 6.4344933767 7.4328772743 SOLV 62 0.0000000000 - 204 63 TIP3 H2 12.3910636414 5.3206984789 7.7757663734 SOLV 62 0.0000000000 - 205 64 TIP3 OH2 3.4873078781 6.5412958641 13.7490937620 SOLV 63 0.0000000000 - 206 64 TIP3 H1 3.5007363821 7.0560105205 14.5705458016 SOLV 63 0.0000000000 - 207 64 TIP3 H2 3.1378728109 5.6782263729 14.0596103250 SOLV 63 0.0000000000 - 208 65 TIP3 OH2 7.5290108069 4.4321868442 0.2470273507 SOLV 64 0.0000000000 - 209 65 TIP3 H1 7.0209948749 3.9844823068 0.9504948916 SOLV 64 0.0000000000 - 210 65 TIP3 H2 6.8661501877 5.0579042958 -0.0904887705 SOLV 64 0.0000000000 - 211 66 TIP3 OH2 0.6810293426 3.2536281621 7.1202674579 SOLV 65 0.0000000000 - 212 66 TIP3 H1 1.0059077215 3.2147300196 8.0525429814 SOLV 65 0.0000000000 - 213 66 TIP3 H2 1.0517065273 4.0932461005 6.8235698529 SOLV 65 0.0000000000 - 214 67 TIP3 OH2 1.0733820784 4.7765060527 2.8789594166 SOLV 66 0.0000000000 - 215 67 TIP3 H1 1.8503057437 5.2937683202 2.5928810044 SOLV 66 0.0000000000 - 216 67 TIP3 H2 0.5439684053 4.7836599308 2.0647691364 SOLV 66 0.0000000000 - 217 68 TIP3 OH2 11.9330604230 7.7822895721 12.9389267034 SOLV 67 0.0000000000 - 218 68 TIP3 H1 12.2367843799 7.2047445329 12.1970169075 SOLV 67 0.0000000000 - 219 68 TIP3 H2 11.1888150041 7.2388319998 13.2746470722 SOLV 67 0.0000000000 - 220 69 TIP3 OH2 8.8033966833 4.2473831199 7.9543653313 SOLV 68 0.0000000000 - 221 69 TIP3 H1 7.8990710895 4.0077475058 8.2314510556 SOLV 68 0.0000000000 - 222 69 TIP3 H2 9.3484209094 3.6921767862 8.5476266055 SOLV 68 0.0000000000 - 223 70 TIP3 OH2 3.1119825631 5.4154665237 6.4316453143 SOLV 69 0.0000000000 - 224 70 TIP3 H1 2.4486519473 5.6373363319 5.7561029612 SOLV 69 0.0000000000 - 225 70 TIP3 H2 3.5037897174 4.5701611328 6.1217272630 SOLV 69 0.0000000000 - 226 71 TIP3 OH2 6.1847925484 5.5444451014 4.5201168137 SOLV 70 0.0000000000 - 227 71 TIP3 H1 7.1551148678 5.5566330432 4.6606017494 SOLV 70 0.0000000000 - 228 71 TIP3 H2 6.0677125477 6.1002196346 3.7162636190 SOLV 70 0.0000000000 - 229 72 TIP3 OH2 12.0979946445 3.3573704211 11.2481917182 SOLV 71 0.0000000000 - 230 72 TIP3 H1 11.6078306940 3.3082254748 12.0908217903 SOLV 71 0.0000000000 - 231 72 TIP3 H2 11.4580254977 2.9889733474 10.6117535514 SOLV 71 0.0000000000 - 232 73 TIP3 OH2 5.5813053255 6.9126740067 2.2876030013 SOLV 72 0.0000000000 - 233 73 TIP3 H1 4.8196112785 6.7739187684 1.7002225230 SOLV 72 0.0000000000 - 234 73 TIP3 H2 6.2967298582 7.1751917585 1.6709919370 SOLV 72 0.0000000000 - 235 74 TIP3 OH2 16.0912347329 18.6605607133 17.6549989668 SOLV 73 0.0000000000 - 236 74 TIP3 H1 16.3842551872 18.9933692886 16.7832090679 SOLV 73 0.0000000000 - 237 74 TIP3 H2 16.8336490825 18.9604814951 18.2143802327 SOLV 73 0.0000000000 - 238 75 TIP3 OH2 3.7619013432 11.6314804831 16.6765906277 SOLV 74 0.0000000000 - 239 75 TIP3 H1 4.4944381402 11.6054720807 17.3208369023 SOLV 74 0.0000000000 - 240 75 TIP3 H2 2.9951034114 11.6849573173 17.2835961156 SOLV 74 0.0000000000 - 241 76 TIP3 OH2 9.3969440896 7.0430424236 9.8601521166 SOLV 75 0.0000000000 - 242 76 TIP3 H1 9.9507875940 6.4677799409 9.3096294775 SOLV 75 0.0000000000 - 243 76 TIP3 H2 9.0613477445 6.4123011916 10.5355266570 SOLV 75 0.0000000000 - 244 77 TIP3 OH2 4.5182223096 2.8869037500 6.3031614436 SOLV 76 0.0000000000 - 245 77 TIP3 H1 3.9029737926 2.1275162177 6.3347133414 SOLV 76 0.0000000000 - 246 77 TIP3 H2 5.3673441629 2.4358207615 6.1200055453 SOLV 76 0.0000000000 - 247 78 TIP3 OH2 8.2341137175 5.6178931496 11.8946655246 SOLV 77 0.0000000000 - 248 78 TIP3 H1 7.3766075677 6.0772481220 12.0095580128 SOLV 77 0.0000000000 - 249 78 TIP3 H2 8.7642100029 5.9373343801 12.6557818164 SOLV 77 0.0000000000 - 250 79 TIP3 OH2 8.6375676340 11.1059050538 3.9902105041 SOLV 78 0.0000000000 - 251 79 TIP3 H1 7.9347799639 10.7057195438 3.4338239722 SOLV 78 0.0000000000 - 252 79 TIP3 H2 8.0994849956 11.4148154269 4.7591255274 SOLV 78 0.0000000000 - 253 80 TIP3 OH2 12.7835902256 4.0480043760 1.5397018248 SOLV 79 0.0000000000 - 254 80 TIP3 H1 11.8549999399 3.7271349008 1.5194955571 SOLV 79 0.0000000000 - 255 80 TIP3 H2 12.7431061064 4.7068104668 2.2583144477 SOLV 79 0.0000000000 - 256 81 TIP3 OH2 13.0298548937 5.8551185585 3.6904962059 SOLV 80 0.0000000000 - 257 81 TIP3 H1 13.9133858046 5.8424624041 4.1029934884 SOLV 80 0.0000000000 - 258 81 TIP3 H2 13.0022098890 6.7601249614 3.3099901628 SOLV 80 0.0000000000 - 259 82 TIP3 OH2 4.0311115389 10.8588235376 9.3880639181 SOLV 81 0.0000000000 - 260 82 TIP3 H1 4.5274840085 10.6537257597 8.5667926649 SOLV 81 0.0000000000 - 261 82 TIP3 H2 4.4580067057 10.2590691941 10.0231567956 SOLV 81 0.0000000000 - 262 83 TIP3 OH2 10.7219675315 12.7087751023 3.4334407259 SOLV 82 0.0000000000 - 263 83 TIP3 H1 10.3529495581 13.6173755622 3.5046639611 SOLV 82 0.0000000000 - 264 83 TIP3 H2 9.9184254930 12.1618780650 3.5799305468 SOLV 82 0.0000000000 - 265 84 TIP3 OH2 0.7149703485 9.0725266896 15.5882421799 SOLV 83 0.0000000000 - 266 84 TIP3 H1 1.1334227968 8.6723929702 16.3786532403 SOLV 83 0.0000000000 - 267 84 TIP3 H2 -0.0360318384 8.4623600584 15.4159755729 SOLV 83 0.0000000000 - 268 85 TIP3 OH2 8.3449293503 8.8978294371 17.1328140323 SOLV 84 0.0000000000 - 269 85 TIP3 H1 7.6880801544 8.6649699618 16.4582654194 SOLV 84 0.0000000000 - 270 85 TIP3 H2 9.0762431003 8.2885633896 16.9005054569 SOLV 84 0.0000000000 - 271 86 TIP3 OH2 17.8152939602 6.5373173883 3.5611752876 SOLV 85 0.0000000000 - 272 86 TIP3 H1 17.4701355343 6.3417488395 2.6533410021 SOLV 85 0.0000000000 - 273 86 TIP3 H2 17.9941215036 7.4929695185 3.4250252409 SOLV 85 0.0000000000 - 274 87 TIP3 OH2 18.1007751833 12.3591283753 16.2829919612 SOLV 86 0.0000000000 - 275 87 TIP3 H1 17.1920674261 12.5624562062 16.0188621087 SOLV 86 0.0000000000 - 276 87 TIP3 H2 18.5626174565 12.2251467994 15.4184935284 SOLV 86 0.0000000000 - 277 88 TIP3 OH2 16.7169910251 15.1585492872 4.1188277394 SOLV 87 0.0000000000 - 278 88 TIP3 H1 16.0443910754 14.4906442112 4.3060588831 SOLV 87 0.0000000000 - 279 88 TIP3 H2 16.9494721564 14.9722023350 3.1866770478 SOLV 87 0.0000000000 - 280 89 TIP3 OH2 13.3537820545 9.9525514587 9.7858503960 SOLV 88 0.0000000000 - 281 89 TIP3 H1 12.3993161690 9.8011977561 9.8511182637 SOLV 88 0.0000000000 - 282 89 TIP3 H2 13.6766740986 9.1087772039 9.4208652360 SOLV 88 0.0000000000 - 283 90 TIP3 OH2 6.4620620460 14.3847788789 7.2647602509 SOLV 89 0.0000000000 - 284 90 TIP3 H1 6.8028503904 15.2147189619 6.8728857155 SOLV 89 0.0000000000 - 285 90 TIP3 H2 5.5230994631 14.4609133913 7.0540832837 SOLV 89 0.0000000000 - 286 91 TIP3 OH2 1.5130648709 9.0760550410 1.6836332248 SOLV 90 0.0000000000 - 287 91 TIP3 H1 2.1212217268 9.5759289817 2.2738543640 SOLV 90 0.0000000000 - 288 91 TIP3 H2 0.6404219183 9.3076797588 2.0545536523 SOLV 90 0.0000000000 - 289 92 TIP3 OH2 7.0757877698 12.0019089880 5.9780983736 SOLV 91 0.0000000000 - 290 92 TIP3 H1 6.9405678580 12.8320364829 6.4743309267 SOLV 91 0.0000000000 - 291 92 TIP3 H2 6.5606710409 11.3640421175 6.5099302487 SOLV 91 0.0000000000 - 292 93 TIP3 OH2 8.3387500048 16.4576567505 13.4400468103 SOLV 92 0.0000000000 - 293 93 TIP3 H1 8.9207026112 17.0125007461 12.8769688691 SOLV 92 0.0000000000 - 294 93 TIP3 H2 8.6545885973 16.7237713161 14.3265883109 SOLV 92 0.0000000000 - 295 94 TIP3 OH2 6.5127843587 16.9347885697 6.0053967837 SOLV 93 0.0000000000 - 296 94 TIP3 H1 5.5822442176 17.0632563439 6.2830922695 SOLV 93 0.0000000000 - 297 94 TIP3 H2 6.9342835819 17.7265206744 6.4126563783 SOLV 93 0.0000000000 - 298 95 TIP3 OH2 14.3979809447 12.4519121469 1.0211649447 SOLV 94 0.0000000000 - 299 95 TIP3 H1 14.6914341925 12.2587575172 1.9415722771 SOLV 94 0.0000000000 - 300 95 TIP3 H2 13.4221501078 12.5494204803 1.1264743551 SOLV 94 0.0000000000 - 301 96 TIP3 OH2 18.5571926723 17.7305144986 1.4745915620 SOLV 95 0.0000000000 - 302 96 TIP3 H1 19.1820527999 18.3938255480 1.8337954778 SOLV 95 0.0000000000 - 303 96 TIP3 H2 17.7175770745 18.1007944078 1.8285038369 SOLV 95 0.0000000000 - 304 97 TIP3 OH2 2.6299236228 4.0569132067 14.7504416129 SOLV 96 0.0000000000 - 305 97 TIP3 H1 1.8127155024 4.3598250214 15.1938972926 SOLV 96 0.0000000000 - 306 97 TIP3 H2 2.8377503657 3.2688987107 15.2893522142 SOLV 96 0.0000000000 - 307 98 TIP3 OH2 15.2614893225 11.5463996164 3.4235887820 SOLV 97 0.0000000000 - 308 98 TIP3 H1 14.7813255035 10.9578467344 4.0370806550 SOLV 97 0.0000000000 - 309 98 TIP3 H2 16.1563239995 11.5184621302 3.8136121295 SOLV 97 0.0000000000 - 310 99 TIP3 OH2 2.1743469485 15.7335948353 12.8123508177 SOLV 98 0.0000000000 - 311 99 TIP3 H1 2.4715870761 14.9716069504 13.3440298269 SOLV 98 0.0000000000 - 312 99 TIP3 H2 2.3976636109 16.4848650180 13.3861920722 SOLV 98 0.0000000000 - 313 100 TIP3 OH2 8.4286903846 13.6900945269 0.5411427338 SOLV 99 0.0000000000 - 314 100 TIP3 H1 8.0010280499 13.3060578964 -0.2345570639 SOLV 99 0.0000000000 - 315 100 TIP3 H2 7.7385808330 13.6144417881 1.2278524193 SOLV 99 0.0000000000 - 316 101 TIP3 OH2 6.7181852287 13.9961769352 2.7656970684 SOLV 100 0.0000000000 - 317 101 TIP3 H1 7.1186350118 13.5851194085 3.5433693011 SOLV 100 0.0000000000 - 318 101 TIP3 H2 6.8920620460 14.9511158931 2.9295426169 SOLV 100 0.0000000000 - 319 102 TIP3 OH2 3.3379433070 10.5538576684 3.2254030864 SOLV 101 0.0000000000 - 320 102 TIP3 H1 2.9368686024 11.2772113921 3.7666401472 SOLV 101 0.0000000000 - 321 102 TIP3 H2 3.8694540549 11.0650226959 2.5951297239 SOLV 101 0.0000000000 - 322 103 TIP3 OH2 10.9716904218 3.4725958602 13.8139265739 SOLV 102 0.0000000000 - 323 103 TIP3 H1 11.8260457914 3.7198990028 14.2192477224 SOLV 102 0.0000000000 - 324 103 TIP3 H2 10.6958996437 2.6995759451 14.3534555392 SOLV 102 0.0000000000 - 325 104 TIP3 OH2 12.2383456731 2.9925414680 4.9252008902 SOLV 103 0.0000000000 - 326 104 TIP3 H1 12.0944092687 3.7339556132 4.3180789391 SOLV 103 0.0000000000 - 327 104 TIP3 H2 12.7243888180 3.4550661361 5.6469965538 SOLV 103 0.0000000000 - 328 105 TIP3 OH2 9.6803229140 15.2230517579 3.5099164470 SOLV 104 0.0000000000 - 329 105 TIP3 H1 8.8634052856 15.7604456396 3.5510711181 SOLV 104 0.0000000000 - 330 105 TIP3 H2 10.0059525480 15.4737824803 2.6253606152 SOLV 104 0.0000000000 - 331 106 TIP3 OH2 8.7854962725 5.2394417760 5.4010066702 SOLV 105 0.0000000000 - 332 106 TIP3 H1 9.5471251583 5.8548006750 5.4603751503 SOLV 105 0.0000000000 - 333 106 TIP3 H2 8.7633232698 4.9187173939 6.3323241246 SOLV 105 0.0000000000 - 334 107 TIP3 OH2 9.9929393988 6.1191627436 13.9648533248 SOLV 106 0.0000000000 - 335 107 TIP3 H1 10.0226274135 6.3242458893 14.9187104745 SOLV 106 0.0000000000 - 336 107 TIP3 H2 10.2689547715 5.1773550366 13.9404672146 SOLV 106 0.0000000000 - 337 108 TIP3 OH2 9.9993884796 1.6826366067 5.8957838364 SOLV 107 0.0000000000 - 338 108 TIP3 H1 10.0208322617 2.0646195138 6.7853611784 SOLV 107 0.0000000000 - 339 108 TIP3 H2 10.7903564061 2.1023082266 5.4957113358 SOLV 107 0.0000000000 - 340 109 TIP3 OH2 7.3058762865 16.6134297323 3.3925645157 SOLV 108 0.0000000000 - 341 109 TIP3 H1 7.2530872818 17.4853330645 2.9524648855 SOLV 108 0.0000000000 - 342 109 TIP3 H2 6.9975881957 16.8253279066 4.3031917872 SOLV 108 0.0000000000 - 343 110 TIP3 OH2 6.0404447046 3.4309753961 2.5625414774 SOLV 109 0.0000000000 - 344 110 TIP3 H1 5.8237539452 4.0972040264 3.2408838834 SOLV 109 0.0000000000 - 345 110 TIP3 H2 6.8420840441 3.0400637743 2.9640268794 SOLV 109 0.0000000000 - 346 111 TIP3 OH2 15.6438659612 3.9402601146 15.3015666834 SOLV 110 0.0000000000 - 347 111 TIP3 H1 14.6864179334 4.1302651733 15.2067696195 SOLV 110 0.0000000000 - 348 111 TIP3 H2 15.8248708849 3.6072642415 14.3991126378 SOLV 110 0.0000000000 - 349 112 TIP3 OH2 14.3697399595 7.4060178095 8.9606188222 SOLV 111 0.0000000000 - 350 112 TIP3 H1 13.5283700915 6.9212716970 8.9032660350 SOLV 111 0.0000000000 - 351 112 TIP3 H2 14.8436542731 6.8980896624 9.6519144034 SOLV 111 0.0000000000 - 352 113 TIP3 OH2 4.1558743809 13.5114465899 1.7780584160 SOLV 112 0.0000000000 - 353 113 TIP3 H1 4.9954491413 13.7799587468 2.2054944388 SOLV 112 0.0000000000 - 354 113 TIP3 H2 4.5016558720 12.7526934704 1.2579542607 SOLV 112 0.0000000000 - 355 114 TIP3 OH2 2.7209485487 6.4649005682 1.2057493069 SOLV 113 0.0000000000 - 356 114 TIP3 H1 2.3090847898 7.3432992126 1.2688587418 SOLV 113 0.0000000000 - 357 114 TIP3 H2 2.7131085559 6.3064770228 0.2424272807 SOLV 113 0.0000000000 - 358 115 TIP3 OH2 15.8727872095 17.9454385397 11.4168422125 SOLV 114 0.0000000000 - 359 115 TIP3 H1 15.7034394054 18.4014642168 10.5656821255 SOLV 114 0.0000000000 - 360 115 TIP3 H2 16.7757879893 17.6006513070 11.2906211872 SOLV 114 0.0000000000 - 361 116 TIP3 OH2 3.3757060846 0.9691738705 9.3579728639 SOLV 115 0.0000000000 - 362 116 TIP3 H1 3.3766250818 0.9788805637 8.3791989757 SOLV 115 0.0000000000 - 363 116 TIP3 H2 2.9977457615 0.0742805934 9.4981491380 SOLV 115 0.0000000000 - 364 117 TIP3 OH2 2.1837750286 15.1059489283 5.8231963518 SOLV 116 0.0000000000 - 365 117 TIP3 H1 1.5933073466 15.4220226250 6.5371383167 SOLV 116 0.0000000000 - 366 117 TIP3 H2 2.0412982472 15.7901126790 5.1348127206 SOLV 116 0.0000000000 - 367 118 TIP3 OH2 1.7761474138 18.0132189926 17.4857178611 SOLV 117 0.0000000000 - 368 118 TIP3 H1 2.2974586774 17.9079880325 18.3115168467 SOLV 117 0.0000000000 - 369 118 TIP3 H2 1.8551262551 17.1059474999 17.1268982072 SOLV 117 0.0000000000 - 370 119 TIP3 OH2 5.7985649054 15.9829494063 18.7208998522 SOLV 118 0.0000000000 - 371 119 TIP3 H1 6.6065188200 15.4716669643 18.9094975178 SOLV 118 0.0000000000 - 372 119 TIP3 H2 5.5713858191 15.6388257688 17.8328683240 SOLV 118 0.0000000000 - 373 120 TIP3 OH2 10.0889407678 15.7873998424 0.7733030000 SOLV 119 0.0000000000 - 374 120 TIP3 H1 9.4199741426 15.0693223905 0.7252169106 SOLV 119 0.0000000000 - 375 120 TIP3 H2 10.4646658550 15.7110556402 -0.1256940159 SOLV 119 0.0000000000 - 376 121 TIP3 OH2 12.3709864290 14.9762009204 17.8708992961 SOLV 120 0.0000000000 - 377 121 TIP3 H1 12.2307402236 14.0950078475 18.2806055825 SOLV 120 0.0000000000 - 378 121 TIP3 H2 13.1177672472 15.3141559827 18.3935663080 SOLV 120 0.0000000000 - 379 122 TIP3 OH2 14.5574122863 15.6507412143 1.1836279379 SOLV 121 0.0000000000 - 380 122 TIP3 H1 14.7403264663 14.7090181123 1.0758199495 SOLV 121 0.0000000000 - 381 122 TIP3 H2 15.2859009740 16.0734902409 0.6973722104 SOLV 121 0.0000000000 - 382 123 TIP3 OH2 1.5560316156 11.3548090216 18.2994856640 SOLV 122 0.0000000000 - 383 123 TIP3 H1 1.7866163411 10.4059532901 18.2554883889 SOLV 122 0.0000000000 - 384 123 TIP3 H2 0.6471269828 11.3173566198 17.9356911067 SOLV 122 0.0000000000 - 385 124 TIP3 OH2 5.2970700126 11.2525701501 0.8062475228 SOLV 123 0.0000000000 - 386 124 TIP3 H1 5.9052968387 10.8048780298 1.4301684990 SOLV 123 0.0000000000 - 387 124 TIP3 H2 5.4006249040 10.6664355916 0.0296517128 SOLV 123 0.0000000000 - 388 125 TIP3 OH2 8.0144919909 11.6667032512 17.8991448167 SOLV 124 0.0000000000 - 389 125 TIP3 H1 7.7409316465 12.0663449656 17.0402401156 SOLV 124 0.0000000000 - 390 125 TIP3 H2 8.3859283483 10.8115523233 17.6094622787 SOLV 124 0.0000000000 - 391 126 TIP3 OH2 11.6818148584 12.5376800902 0.9012814075 SOLV 125 0.0000000000 - 392 126 TIP3 H1 11.3464636509 12.4691796017 1.8240693004 SOLV 125 0.0000000000 - 393 126 TIP3 H2 11.0282924642 13.1210718392 0.4928625420 SOLV 125 0.0000000000 - 394 127 TIP3 OH2 2.2251889582 8.6686810518 17.9515962392 SOLV 126 0.0000000000 - 395 127 TIP3 H1 3.1328500042 8.3545428149 17.8287353780 SOLV 126 0.0000000000 - 396 127 TIP3 H2 2.1203196682 8.6475648595 18.9254304830 SOLV 126 0.0000000000 - 397 128 TIP3 OH2 6.7458506399 9.7457456538 2.5955132332 SOLV 127 0.0000000000 - 398 128 TIP3 H1 6.2795152332 9.2356264700 3.2836905913 SOLV 127 0.0000000000 - 399 128 TIP3 H2 7.1608145410 9.0386521527 2.0562001654 SOLV 127 0.0000000000 - 400 129 TIP3 OH2 6.0945508722 7.6481274753 15.3007436744 SOLV 128 0.0000000000 - 401 129 TIP3 H1 5.3118002800 8.2384291418 15.2804682045 SOLV 128 0.0000000000 - 402 129 TIP3 H2 6.7016144332 8.1144762452 14.6834876598 SOLV 128 0.0000000000 - 403 130 TIP3 OH2 7.8436884801 7.7936647926 0.9848563465 SOLV 129 0.0000000000 - 404 130 TIP3 H1 7.7958043006 7.4139359392 0.0983304870 SOLV 129 0.0000000000 - 405 130 TIP3 H2 8.8183863372 7.7920494923 1.1380322320 SOLV 129 0.0000000000 - 406 131 TIP3 OH2 11.3303964308 10.2011011506 18.4743435316 SOLV 130 0.0000000000 - 407 131 TIP3 H1 11.6168486019 9.6749870286 17.7206235508 SOLV 130 0.0000000000 - 408 131 TIP3 H2 10.9616648242 9.5289807285 19.0758736898 SOLV 130 0.0000000000 - 409 132 TIP3 OH2 6.6226620618 5.0732162191 15.9991289709 SOLV 131 0.0000000000 - 410 132 TIP3 H1 6.6860351150 4.5767671958 15.1558642361 SOLV 131 0.0000000000 - 411 132 TIP3 H2 6.4404681257 5.9847685666 15.6704822452 SOLV 131 0.0000000000 - 412 133 TIP3 OH2 6.8950920957 3.7861600306 13.5354617087 SOLV 132 0.0000000000 - 413 133 TIP3 H1 7.3616857234 4.2800576663 12.8307021443 SOLV 132 0.0000000000 - 414 133 TIP3 H2 6.0033398332 3.6637926905 13.1455266019 SOLV 132 0.0000000000 - 415 134 TIP3 OH2 7.9168930382 8.9609579112 13.8220718014 SOLV 133 0.0000000000 - 416 134 TIP3 H1 8.8698607220 9.0636404684 13.7200893960 SOLV 133 0.0000000000 - 417 134 TIP3 H2 7.5803788661 9.6976263824 13.2693491177 SOLV 133 0.0000000000 - 418 135 TIP3 OH2 12.4976163343 6.7998111566 18.4273711928 SOLV 134 0.0000000000 - 419 135 TIP3 H1 12.8171116068 5.9050991983 18.2228444155 SOLV 134 0.0000000000 - 420 135 TIP3 H2 13.2966781413 7.2520629946 18.7729313748 SOLV 134 0.0000000000 - 421 136 TIP3 OH2 14.0999438723 9.7853834983 16.5416891435 SOLV 135 0.0000000000 - 422 136 TIP3 H1 13.8554588544 10.6380540115 16.1548307626 SOLV 135 0.0000000000 - 423 136 TIP3 H2 15.0823220041 9.8350580683 16.5071953933 SOLV 135 0.0000000000 - 424 137 TIP3 OH2 5.0513287515 5.7225306530 18.2829710076 SOLV 136 0.0000000000 - 425 137 TIP3 H1 4.2244860977 5.1961462336 18.2188064244 SOLV 136 0.0000000000 - 426 137 TIP3 H2 5.4499957605 5.5642922114 17.4052452635 SOLV 136 0.0000000000 - 427 138 TIP3 OH2 7.6490922980 1.1497385433 13.6465689234 SOLV 137 0.0000000000 - 428 138 TIP3 H1 7.5001993881 2.1169697320 13.7220186673 SOLV 137 0.0000000000 - 429 138 TIP3 H2 7.3790870310 1.0011656248 12.7306168834 SOLV 137 0.0000000000 - 430 139 TIP3 OH2 8.8973827064 4.7596287113 17.5355599680 SOLV 138 0.0000000000 - 431 139 TIP3 H1 8.4554864835 4.5794273907 18.3875014333 SOLV 138 0.0000000000 - 432 139 TIP3 H2 8.1074480489 4.8055445985 16.9511683570 SOLV 138 0.0000000000 - 433 140 TIP3 OH2 11.6731286971 4.2825463967 17.2383781255 SOLV 139 0.0000000000 - 434 140 TIP3 H1 10.7162137424 4.2121753295 17.4264757939 SOLV 139 0.0000000000 - 435 140 TIP3 H2 12.0620035930 3.5876944999 17.8075284053 SOLV 139 0.0000000000 - 436 141 TIP3 OH2 13.1486220055 2.6363545927 18.9255349092 SOLV 140 0.0000000000 - 437 141 TIP3 H1 12.8359626243 1.7441436751 19.1123150231 SOLV 140 0.0000000000 - 438 141 TIP3 H2 12.9060646246 3.1118466192 19.7541044355 SOLV 140 0.0000000000 - 439 142 TIP3 OH2 2.9910769053 3.9210131601 18.1400885897 SOLV 141 0.0000000000 - 440 142 TIP3 H1 2.9856508295 3.1526534034 17.5327646840 SOLV 141 0.0000000000 - 441 142 TIP3 H2 3.1019245653 3.4503299204 18.9952650959 SOLV 141 0.0000000000 - 442 143 TIP3 OH2 8.4131977498 1.8820119814 18.3453343032 SOLV 142 0.0000000000 - 443 143 TIP3 H1 8.6766130978 2.0916628908 17.4372618955 SOLV 142 0.0000000000 - 444 143 TIP3 H2 7.8095897289 2.6209703796 18.5701267388 SOLV 142 0.0000000000 - 445 144 TIP3 OH2 7.7630274125 19.1973847693 2.2029290141 SOLV 143 0.0000000000 - 446 144 TIP3 H1 8.6867462120 18.8794962148 2.1320439918 SOLV 143 0.0000000000 - 447 144 TIP3 H2 7.8868063471 20.0931302071 2.5417612762 SOLV 143 0.0000000000 - 448 145 TIP3 OH2 1.3860958279 13.5281633770 1.9699437845 SOLV 144 0.0000000000 - 449 145 TIP3 H1 2.3600819418 13.6663394965 1.9595639041 SOLV 144 0.0000000000 - 450 145 TIP3 H2 1.2737006047 13.0259639907 1.1563784370 SOLV 144 0.0000000000 - 451 146 TIP3 OH2 0.9918660828 16.2011914773 8.0483163873 SOLV 145 0.0000000000 - 452 146 TIP3 H1 0.1810583537 15.7770793374 8.3544035246 SOLV 145 0.0000000000 - 453 146 TIP3 H2 1.3140754129 16.6315622259 8.8621861082 SOLV 145 0.0000000000 - 454 147 TIP3 OH2 18.6188865518 17.3025856141 11.5896755635 SOLV 146 0.0000000000 - 455 147 TIP3 H1 18.7504843497 18.0305674736 12.2287800124 SOLV 146 0.0000000000 - 456 147 TIP3 H2 19.3895223607 17.4276801647 11.0132071943 SOLV 146 0.0000000000 - 457 148 TIP3 OH2 18.0626123579 16.8972108812 14.5856695966 SOLV 147 0.0000000000 - 458 148 TIP3 H1 17.8867646188 16.3673274516 13.7983688196 SOLV 147 0.0000000000 - 459 148 TIP3 H2 18.3721495510 16.2314259655 15.2316696568 SOLV 147 0.0000000000 - 460 149 TIP3 OH2 16.4061067281 12.6651793131 19.0706290113 SOLV 148 0.0000000000 - 461 149 TIP3 H1 15.5555364679 12.8298346692 19.5289801164 SOLV 148 0.0000000000 - 462 149 TIP3 H2 16.9434962682 13.3902449170 19.4481202319 SOLV 148 0.0000000000 - 463 150 TIP3 OH2 17.8384726920 11.0807119632 4.4893114090 SOLV 149 0.0000000000 - 464 150 TIP3 H1 18.5576469059 11.7450471247 4.5477628271 SOLV 149 0.0000000000 - 465 150 TIP3 H2 18.0393111838 10.5071919814 5.2576461958 SOLV 149 0.0000000000 - 466 151 TIP3 OH2 18.4339539274 9.0341844412 6.3245050829 SOLV 150 0.0000000000 - 467 151 TIP3 H1 17.5480542510 8.7159508268 6.6041617353 SOLV 150 0.0000000000 - 468 151 TIP3 H2 18.8910349967 9.1879024800 7.1759527408 SOLV 150 0.0000000000 - 469 152 TIP3 OH2 18.4840062578 12.0825294587 11.6289376209 SOLV 151 0.0000000000 - 470 152 TIP3 H1 18.7889471431 11.3108084898 11.1156237320 SOLV 151 0.0000000000 - 471 152 TIP3 H2 18.7186323813 12.8364797004 11.0505051144 SOLV 151 0.0000000000 - 472 153 TIP3 OH2 18.2218049814 9.1128719397 2.6660213420 SOLV 152 0.0000000000 - 473 153 TIP3 H1 17.5008162081 9.3165919796 2.0568488451 SOLV 152 0.0000000000 - 474 153 TIP3 H2 18.0896103925 9.8197922370 3.3389916947 SOLV 152 0.0000000000 - 475 154 TIP3 OH2 16.9311543608 6.2743420436 1.0388392420 SOLV 153 0.0000000000 - 476 154 TIP3 H1 16.6770748300 6.8475852115 0.2969299276 SOLV 153 0.0000000000 - 477 154 TIP3 H2 16.4150859135 5.4626326583 0.8288447470 SOLV 153 0.0000000000 - 478 155 TIP3 OH2 15.8694719934 7.9354553421 6.7148925772 SOLV 154 0.0000000000 - 479 155 TIP3 H1 15.7294529677 7.0566346986 6.3234463761 SOLV 154 0.0000000000 - 480 155 TIP3 H2 15.3592972824 7.8515168327 7.5533679216 SOLV 154 0.0000000000 - 481 156 TIP3 OH2 0.6639097221 9.5980606672 10.8521079082 SOLV 155 0.0000000000 - 482 156 TIP3 H1 0.8887313615 9.6709818596 9.9095855074 SOLV 155 0.0000000000 - 483 156 TIP3 H2 1.5406623402 9.4112561742 11.2579793697 SOLV 155 0.0000000000 - 484 157 TIP3 OH2 16.8420168599 9.8623628389 16.5381718435 SOLV 156 0.0000000000 - 485 157 TIP3 H1 17.3542097964 9.0472467224 16.3350023528 SOLV 156 0.0000000000 - 486 157 TIP3 H2 17.4976137876 10.5626297962 16.3759492230 SOLV 156 0.0000000000 - 487 158 TIP3 OH2 18.0893931884 7.4557324694 16.2989626420 SOLV 157 0.0000000000 - 488 158 TIP3 H1 17.2067336327 7.0688139711 16.4886590604 SOLV 157 0.0000000000 - 489 158 TIP3 H2 18.6628904642 6.7247199933 16.6155493263 SOLV 157 0.0000000000 - 490 159 TIP3 OH2 15.3676348123 4.1091666815 0.7189172312 SOLV 158 0.0000000000 - 491 159 TIP3 H1 15.9095789731 3.4495138770 1.1898542870 SOLV 158 0.0000000000 - 492 159 TIP3 H2 14.4733956673 3.9717555521 1.0979794607 SOLV 158 0.0000000000 - 493 160 TIP3 OH2 15.6542568120 5.5435364471 5.0879451498 SOLV 159 0.0000000000 - 494 160 TIP3 H1 16.0183698972 4.6368252774 5.2117132296 SOLV 159 0.0000000000 - 495 160 TIP3 H2 16.3798568826 5.9515702791 4.5698808463 SOLV 159 0.0000000000 - 496 161 TIP3 OH2 16.0354234242 5.8821866210 10.7013914699 SOLV 160 0.0000000000 - 497 161 TIP3 H1 17.0010491085 5.9710621326 10.5379484936 SOLV 160 0.0000000000 - 498 161 TIP3 H2 16.0101771796 6.0670850442 11.6589955683 SOLV 160 0.0000000000 - 499 162 TIP3 OH2 16.3750641772 6.7176228012 13.3845974606 SOLV 161 0.0000000000 - 500 162 TIP3 H1 15.5537970625 6.9528629957 13.8445435531 SOLV 161 0.0000000000 - 501 162 TIP3 H2 16.7723717050 7.6032611880 13.2264540375 SOLV 161 0.0000000000 - 502 163 TIP3 OH2 0.8458442220 4.9950367842 16.9141730277 SOLV 162 0.0000000000 - 503 163 TIP3 H1 1.6265591680 4.6788002228 17.4079264156 SOLV 162 0.0000000000 - 504 163 TIP3 H2 0.1394150885 4.7304004419 17.5427559276 SOLV 162 0.0000000000 - 505 164 TIP3 OH2 19.2844337056 1.3044091076 18.3641763979 SOLV 163 0.0000000000 - 506 164 TIP3 H1 18.8414416588 0.4435947050 18.2060605380 SOLV 163 0.0000000000 - 507 164 TIP3 H2 18.7664176731 1.8895446883 17.7719230759 SOLV 163 0.0000000000 - 508 165 TIP3 OH2 16.5038680985 2.9062314483 5.5002736700 SOLV 164 0.0000000000 - 509 165 TIP3 H1 16.5348674110 2.5097859999 6.3934513306 SOLV 164 0.0000000000 - 510 165 TIP3 H2 16.3378978150 2.1279233946 4.9426348116 SOLV 164 0.0000000000 - 511 166 TIP3 OH2 1.9124864361 3.2778289789 9.5330403462 SOLV 165 0.0000000000 - 512 166 TIP3 H1 2.4117367876 2.4389749066 9.6097719201 SOLV 165 0.0000000000 - 513 166 TIP3 H2 2.5341082105 3.9053211333 9.9367890046 SOLV 165 0.0000000000 - 514 167 TIP3 OH2 0.1998710153 6.9558560269 10.2711422920 SOLV 166 0.0000000000 - 515 167 TIP3 H1 1.0867462630 6.7123898783 9.9509247338 SOLV 166 0.0000000000 - 516 167 TIP3 H2 0.3799522908 7.8060626611 10.7162280602 SOLV 166 0.0000000000 - 517 168 TIP3 OH2 17.8351592431 2.8223990740 16.6321110660 SOLV 167 0.0000000000 - 518 168 TIP3 H1 16.9758622807 3.2763211655 16.5110871501 SOLV 167 0.0000000000 - 519 168 TIP3 H2 17.7458257067 2.1532367225 15.9171777682 SOLV 167 0.0000000000 - 520 169 TIP3 OH2 17.6401079611 2.7987848951 1.8559423064 SOLV 168 0.0000000000 - 521 169 TIP3 H1 18.1605520129 2.5800800799 1.0669805968 SOLV 168 0.0000000000 - 522 169 TIP3 H2 18.2740345772 3.3780909318 2.3274978620 SOLV 168 0.0000000000 - 523 170 TIP3 OH2 0.1542191205 2.4730387076 4.0919065327 SOLV 169 0.0000000000 - 524 170 TIP3 H1 0.2322395912 2.5274782358 5.0565850493 SOLV 169 0.0000000000 - 525 170 TIP3 H2 0.6118635005 3.2861251603 3.7831451635 SOLV 169 0.0000000000 - 526 171 TIP3 OH2 15.2438269161 17.6031799520 7.1198048049 SOLV 170 0.0000000000 - 527 171 TIP3 H1 15.9718562871 17.6723744093 6.4712420591 SOLV 170 0.0000000000 - 528 171 TIP3 H2 15.5026261287 18.2336177675 7.8129936821 SOLV 170 0.0000000000 - 529 172 TIP3 OH2 2.1039118868 15.2597638406 17.0495205664 SOLV 171 0.0000000000 - 530 172 TIP3 H1 1.7481751900 14.5213122335 16.5347409737 SOLV 171 0.0000000000 - 531 172 TIP3 H2 1.5404391100 15.2183531461 17.8434269347 SOLV 171 0.0000000000 - 532 173 TIP3 OH2 5.6746252965 15.8103830108 13.7410251799 SOLV 172 0.0000000000 - 533 173 TIP3 H1 5.4040925523 16.7222960416 13.4995446180 SOLV 172 0.0000000000 - 534 173 TIP3 H2 6.6489408984 15.9240832114 13.7145643108 SOLV 172 0.0000000000 - 535 174 TIP3 OH2 9.4104120266 17.3334135791 15.9803726891 SOLV 173 0.0000000000 - 536 174 TIP3 H1 9.4642368180 16.8149239739 16.8124625580 SOLV 173 0.0000000000 - 537 174 TIP3 H2 10.3055125018 17.7260162913 15.9813278908 SOLV 173 0.0000000000 - 538 175 TIP3 OH2 11.9435885666 18.5919847889 15.8954490786 SOLV 174 0.0000000000 - 539 175 TIP3 H1 12.7429427167 18.6165989528 15.3489255132 SOLV 174 0.0000000000 - 540 175 TIP3 H2 12.3284933862 18.8094594673 16.7723349955 SOLV 174 0.0000000000 - 541 176 TIP3 OH2 17.2786116843 1.0117944098 14.6817815737 SOLV 175 0.0000000000 - 542 176 TIP3 H1 16.6582251032 1.5322825149 14.1268396265 SOLV 175 0.0000000000 - 543 176 TIP3 H2 16.7878461273 0.1853079295 14.7905976043 SOLV 175 0.0000000000 - 544 177 TIP3 OH2 2.3531153536 18.6471682171 13.9966519591 SOLV 176 0.0000000000 - 545 177 TIP3 H1 1.3996569536 18.8433148604 13.9489140099 SOLV 176 0.0000000000 - 546 177 TIP3 H2 2.6155901482 19.2435591386 14.7204502063 SOLV 176 0.0000000000 - 547 178 TIP3 OH2 5.1071976352 18.4451017685 13.1581892893 SOLV 177 0.0000000000 - 548 178 TIP3 H1 4.1547327578 18.5885143905 13.3256668348 SOLV 177 0.0000000000 - 549 178 TIP3 H2 5.2296741173 18.8990385736 12.2981975751 SOLV 177 0.0000000000 - 550 179 TIP3 OH2 9.8479955146 18.0798897459 11.8319365406 SOLV 178 0.0000000000 - 551 179 TIP3 H1 9.3004199263 18.5178841093 11.1536430779 SOLV 178 0.0000000000 - 552 179 TIP3 H2 10.1306511114 18.8268425037 12.3944519647 SOLV 178 0.0000000000 - 553 180 TIP3 OH2 14.8364975341 19.0713792044 13.6703398295 SOLV 179 0.0000000000 - 554 180 TIP3 H1 14.9219309256 19.9650357304 13.2831516900 SOLV 179 0.0000000000 - 555 180 TIP3 H2 15.0847405798 18.5263497699 12.8876832892 SOLV 179 0.0000000000 - 556 181 TIP3 OH2 2.1629506158 17.3170085040 10.3669980544 SOLV 180 0.0000000000 - 557 181 TIP3 H1 2.0715254202 16.9034263374 11.2447420016 SOLV 180 0.0000000000 - 558 181 TIP3 H2 3.0283880191 16.9388720106 10.0904143969 SOLV 180 0.0000000000 - 559 182 TIP3 OH2 4.5012955234 16.1952020981 9.5669619870 SOLV 181 0.0000000000 - 560 182 TIP3 H1 4.4215634111 15.2356734255 9.7802357273 SOLV 181 0.0000000000 - 561 182 TIP3 H2 5.3932848013 16.3871763802 9.9248236585 SOLV 181 0.0000000000 - 562 183 TIP3 OH2 7.0803255472 16.3865246292 10.6939245436 SOLV 182 0.0000000000 - 563 183 TIP3 H1 7.2182652008 15.4575380532 10.4076191059 SOLV 182 0.0000000000 - 564 183 TIP3 H2 7.4161993949 16.3465256440 11.6050318226 SOLV 182 0.0000000000 - 565 184 TIP3 OH2 10.3262645945 2.3136247057 9.2650856340 SOLV 183 0.0000000000 - 566 184 TIP3 H1 9.6031697900 1.6571928642 9.3119500926 SOLV 183 0.0000000000 - 567 184 TIP3 H2 11.0861489734 1.7773473102 8.9422918799 SOLV 183 0.0000000000 - 568 185 TIP3 OH2 15.4549999566 1.5461346930 9.9775917852 SOLV 184 0.0000000000 - 569 185 TIP3 H1 16.1309080609 1.5705822329 9.2697354353 SOLV 184 0.0000000000 - 570 185 TIP3 H2 15.0556730230 0.6696363795 9.8168714191 SOLV 184 0.0000000000 - 571 186 TIP3 OH2 17.2012371487 1.2933543651 7.8050346061 SOLV 185 0.0000000000 - 572 186 TIP3 H1 17.7438510522 0.4960243899 7.8153014891 SOLV 185 0.0000000000 - 573 186 TIP3 H2 17.8900574262 1.9993176058 7.8033717770 SOLV 185 0.0000000000 - 574 187 TIP3 OH2 2.8640653054 0.6241513291 6.6290337763 SOLV 186 0.0000000000 - 575 187 TIP3 H1 1.9005802267 0.4976187700 6.6663336283 SOLV 186 0.0000000000 - 576 187 TIP3 H2 3.1595476303 -0.2095664312 6.2277946187 SOLV 186 0.0000000000 - 577 188 TIP3 OH2 1.3182520812 0.8018048428 2.0976466955 SOLV 187 0.0000000000 - 578 188 TIP3 H1 2.1327336119 1.3452452270 1.9968574016 SOLV 187 0.0000000000 - 579 188 TIP3 H2 0.8923044626 1.2405828825 2.8577626580 SOLV 187 0.0000000000 - 580 189 TIP3 OH2 7.1080236697 1.7115416190 6.6374856630 SOLV 188 0.0000000000 - 581 189 TIP3 H1 7.9660630222 1.4796460810 6.2559132897 SOLV 188 0.0000000000 - 582 189 TIP3 H2 7.2318264930 1.3904797616 7.5509598414 SOLV 188 0.0000000000 - 583 190 TIP3 OH2 12.5051122025 0.9934711972 8.2416786926 SOLV 189 0.0000000000 - 584 190 TIP3 H1 13.1487484239 1.2319951271 7.5638899001 SOLV 189 0.0000000000 - 585 190 TIP3 H2 13.0183768921 0.3784650376 8.7941769967 SOLV 189 0.0000000000 - 586 191 TIP3 OH2 13.9980532806 0.9977476670 4.0427221530 SOLV 190 0.0000000000 - 587 191 TIP3 H1 13.3700897401 1.7161243623 4.2635216560 SOLV 190 0.0000000000 - 588 191 TIP3 H2 14.2668934689 0.6741267980 4.9348494248 SOLV 190 0.0000000000 - 589 192 TIP3 OH2 1.8192733123 17.0295431315 3.8904872543 SOLV 191 0.0000000000 - 590 192 TIP3 H1 0.9300843586 16.7558157528 3.5843849785 SOLV 191 0.0000000000 - 591 192 TIP3 H2 1.7688399399 17.9945497552 3.7185134112 SOLV 191 0.0000000000 - 592 193 TIP3 OH2 3.5846893004 2.3083195554 1.5937115187 SOLV 192 0.0000000000 - 593 193 TIP3 H1 3.7810727173 2.5592904540 0.6754022524 SOLV 192 0.0000000000 - 594 193 TIP3 H2 4.3992836500 2.6001721792 2.0457011258 SOLV 192 0.0000000000 - 595 194 TIP3 OH2 8.5270287676 3.0147361821 3.8254611030 SOLV 193 0.0000000000 - 596 194 TIP3 H1 8.8220468536 2.4016494943 4.5200448833 SOLV 193 0.0000000000 - 597 194 TIP3 H2 8.5851749765 3.8662846430 4.3128568912 SOLV 193 0.0000000000 - 598 195 TIP3 OH2 10.2834502328 18.1305540427 2.1593456333 SOLV 194 0.0000000000 - 599 195 TIP3 H1 11.2626682501 18.2041666115 2.0622913814 SOLV 194 0.0000000000 - 600 195 TIP3 H2 10.1470986952 17.3441249985 1.5857549319 SOLV 194 0.0000000000 - 601 196 TIP3 OH2 17.1913099028 17.6379370808 5.0961355627 SOLV 195 0.0000000000 - 602 196 TIP3 H1 17.0252355033 16.7054742978 4.8117477265 SOLV 195 0.0000000000 - 603 196 TIP3 H2 16.9904232399 18.1129599146 4.2655095311 SOLV 195 0.0000000000 - 604 197 TIP3 OH2 3.0265207563 1.7606626813 16.4764839872 SOLV 196 0.0000000000 - 605 197 TIP3 H1 2.3255378025 1.1038007306 16.3783679918 SOLV 196 0.0000000000 - 606 197 TIP3 H2 3.6745678890 1.2666205377 17.0261953082 SOLV 196 0.0000000000 - 607 198 TIP3 OH2 4.8188142087 0.3435027098 18.0387981871 SOLV 197 0.0000000000 - 608 198 TIP3 H1 5.7662164492 0.3749759323 18.2272023104 SOLV 197 0.0000000000 - 609 198 TIP3 H2 4.6663585260 -0.6230816515 18.1114315806 SOLV 197 0.0000000000 - 610 199 TIP3 OH2 3.3988155668 16.8286484934 1.3785768141 SOLV 198 0.0000000000 - 611 199 TIP3 H1 2.9751421723 17.3588610396 2.0678339048 SOLV 198 0.0000000000 - 612 199 TIP3 H2 3.6118292617 16.0190038801 1.8599624738 SOLV 198 0.0000000000 - 613 200 TIP3 OH2 16.1465969394 15.9614057993 17.1276852008 SOLV 199 0.0000000000 - 614 200 TIP3 H1 15.2242441038 15.6876232780 17.2009419167 SOLV 199 0.0000000000 - 615 200 TIP3 H2 16.0808877714 16.9174260248 17.3354611168 SOLV 199 0.0000000000 - 616 201 TIP3 OH2 21.7360856826 8.5689725693 11.9455572784 SOLV 200 0.0000000000 - 617 201 TIP3 H1 21.8200096248 7.9143086222 12.6675047903 SOLV 200 0.0000000000 - 618 201 TIP3 H2 22.6730321328 8.7259433343 11.7103340221 SOLV 200 0.0000000000 - 619 202 TIP3 OH2 22.9471474391 13.2052428062 10.1005067828 SOLV 201 0.0000000000 - 620 202 TIP3 H1 22.6348652037 12.3328724214 9.7974115309 SOLV 201 0.0000000000 - 621 202 TIP3 H2 23.8950503724 13.0250293813 10.2730791835 SOLV 201 0.0000000000 - 622 203 TIP3 OH2 19.8308704688 6.7342384597 5.5429989450 SOLV 202 0.0000000000 - 623 203 TIP3 H1 19.5566347252 7.6254102075 5.8377301624 SOLV 202 0.0000000000 - 624 203 TIP3 H2 19.1008573161 6.5327755054 4.9341656983 SOLV 202 0.0000000000 - 625 204 TIP3 OH2 20.3343793468 9.1612412923 8.4442247866 SOLV 203 0.0000000000 - 626 204 TIP3 H1 20.6893402833 8.2603552282 8.5817409591 SOLV 203 0.0000000000 - 627 204 TIP3 H2 21.1223931195 9.7137911841 8.6528926798 SOLV 203 0.0000000000 - 628 205 TIP3 OH2 24.2026835480 3.6775996369 8.3150815268 SOLV 204 0.0000000000 - 629 205 TIP3 H1 24.8465039012 4.2829663266 7.9169216222 SOLV 204 0.0000000000 - 630 205 TIP3 H2 23.7173209281 3.3638659331 7.5301319400 SOLV 204 0.0000000000 - 631 206 TIP3 OH2 21.0890021288 6.5312436910 8.9866945557 SOLV 205 0.0000000000 - 632 206 TIP3 H1 21.6868810987 6.0291990925 9.5760176020 SOLV 205 0.0000000000 - 633 206 TIP3 H2 21.4586385258 6.2709569403 8.1156235441 SOLV 205 0.0000000000 - 634 207 TIP3 OH2 25.3278306133 8.0752839063 8.6739190112 SOLV 206 0.0000000000 - 635 207 TIP3 H1 26.1150231444 7.7728087917 9.1763484354 SOLV 206 0.0000000000 - 636 207 TIP3 H2 25.1544782878 7.2738377049 8.1450358152 SOLV 206 0.0000000000 - 637 208 TIP3 OH2 23.1335696944 3.2872087086 12.6706244774 SOLV 207 0.0000000000 - 638 208 TIP3 H1 22.8607697285 3.8304673712 11.9079108848 SOLV 207 0.0000000000 - 639 208 TIP3 H2 22.4446588826 3.5319023962 13.3262499091 SOLV 207 0.0000000000 - 640 209 TIP3 OH2 25.4931495708 11.0665175026 12.3972559115 SOLV 208 0.0000000000 - 641 209 TIP3 H1 25.0699137271 11.7798230916 12.9218376799 SOLV 208 0.0000000000 - 642 209 TIP3 H2 25.6931809406 11.5767415147 11.5813631595 SOLV 208 0.0000000000 - 643 210 TIP3 OH2 22.7766980397 4.7807919050 10.3361105371 SOLV 209 0.0000000000 - 644 210 TIP3 H1 23.4411856951 5.2954428755 10.8517284318 SOLV 209 0.0000000000 - 645 210 TIP3 H2 23.3590795651 4.3338401349 9.6731315387 SOLV 209 0.0000000000 - 646 211 TIP3 OH2 24.3178877170 13.1812382401 13.6509234083 SOLV 210 0.0000000000 - 647 211 TIP3 H1 24.3896187327 14.1372132547 13.4487179796 SOLV 210 0.0000000000 - 648 211 TIP3 H2 23.3552566689 13.1167845187 13.8247663946 SOLV 210 0.0000000000 - 649 212 TIP3 OH2 20.0647234703 12.7991078725 4.3142003426 SOLV 211 0.0000000000 - 650 212 TIP3 H1 20.0042413322 13.2863544427 3.4688228407 SOLV 211 0.0000000000 - 651 212 TIP3 H2 20.2907640718 13.5253761357 4.9341483211 SOLV 211 0.0000000000 - 652 213 TIP3 OH2 24.4183885443 10.2254369289 7.2156171799 SOLV 212 0.0000000000 - 653 213 TIP3 H1 24.2957159506 9.9080952806 6.2981104121 SOLV 212 0.0000000000 - 654 213 TIP3 H2 24.8689441365 9.4606207054 7.6359641821 SOLV 212 0.0000000000 - 655 214 TIP3 OH2 25.7087183460 12.8286735131 10.3595502714 SOLV 213 0.0000000000 - 656 214 TIP3 H1 25.9077584513 12.5391830107 9.4359499825 SOLV 213 0.0000000000 - 657 214 TIP3 H2 26.4654360637 13.4309406003 10.5252917860 SOLV 213 0.0000000000 - 658 215 TIP3 OH2 24.3757900912 8.8854590626 11.2097896564 SOLV 214 0.0000000000 - 659 215 TIP3 H1 24.8606779147 8.7122530118 10.3773578323 SOLV 214 0.0000000000 - 660 215 TIP3 H2 24.9038891402 9.6283680972 11.5902731829 SOLV 214 0.0000000000 - 661 216 TIP3 OH2 25.6595278877 13.2943199554 16.0452335231 SOLV 215 0.0000000000 - 662 216 TIP3 H1 25.0484120112 14.0143302794 16.3048158893 SOLV 215 0.0000000000 - 663 216 TIP3 H2 25.3546533018 13.1502538004 15.1275790055 SOLV 215 0.0000000000 - 664 217 TIP3 OH2 22.7109314687 9.0824648062 15.5654359781 SOLV 216 0.0000000000 - 665 217 TIP3 H1 22.7897818165 10.0098050191 15.8682345247 SOLV 216 0.0000000000 - 666 217 TIP3 H2 21.8199499632 9.1088990659 15.1623934547 SOLV 216 0.0000000000 - 667 218 TIP3 OH2 23.7876833053 15.2487255788 16.3691440015 SOLV 217 0.0000000000 - 668 218 TIP3 H1 23.7817867855 15.5270002467 15.4337089459 SOLV 217 0.0000000000 - 669 218 TIP3 H2 22.8300151396 15.1475990903 16.5742505652 SOLV 217 0.0000000000 - 670 219 TIP3 OH2 23.7324193923 9.2504221166 4.6572508477 SOLV 218 0.0000000000 - 671 219 TIP3 H1 23.1179739032 9.9094888975 4.2648888282 SOLV 218 0.0000000000 - 672 219 TIP3 H2 23.1722884661 8.4676991544 4.6800972505 SOLV 218 0.0000000000 - 673 220 TIP3 OH2 19.4877984651 11.6975403045 14.1036709220 SOLV 219 0.0000000000 - 674 220 TIP3 H1 19.1195071645 11.7774138374 13.1927916119 SOLV 219 0.0000000000 - 675 220 TIP3 H2 19.6886161617 10.7387582973 14.1603300824 SOLV 219 0.0000000000 - 676 221 TIP3 OH2 19.6053158139 14.4030515681 10.5199601075 SOLV 220 0.0000000000 - 677 221 TIP3 H1 20.5414331422 14.2575388961 10.7205521567 SOLV 220 0.0000000000 - 678 221 TIP3 H2 19.3608230387 15.0927735612 11.1569145274 SOLV 220 0.0000000000 - 679 222 TIP3 OH2 22.6066374211 16.8541753933 6.8615755528 SOLV 221 0.0000000000 - 680 222 TIP3 H1 22.7948843608 16.4806820674 7.7526582672 SOLV 221 0.0000000000 - 681 222 TIP3 H2 22.0014789171 16.1786619603 6.4917324182 SOLV 221 0.0000000000 - 682 223 TIP3 OH2 21.7319659360 13.2411485291 14.5155719410 SOLV 222 0.0000000000 - 683 223 TIP3 H1 22.0089622322 12.8109466093 15.3487561794 SOLV 222 0.0000000000 - 684 223 TIP3 H2 20.9148246415 12.7369220092 14.3187193163 SOLV 222 0.0000000000 - 685 224 TIP3 OH2 24.0528914063 1.0667574759 11.4375738774 SOLV 223 0.0000000000 - 686 224 TIP3 H1 23.5162465048 1.1155408743 10.6239373725 SOLV 223 0.0000000000 - 687 224 TIP3 H2 23.6748978759 1.8154073816 11.9411959199 SOLV 223 0.0000000000 - 688 225 TIP3 OH2 24.2565207309 6.2189720093 12.0972565249 SOLV 224 0.0000000000 - 689 225 TIP3 H1 23.6162592489 6.3760375575 12.8215719063 SOLV 224 0.0000000000 - 690 225 TIP3 H2 24.4371249373 7.1262333990 11.7864420026 SOLV 224 0.0000000000 - 691 226 TIP3 OH2 24.8709683081 6.0389127048 6.8099805988 SOLV 225 0.0000000000 - 692 226 TIP3 H1 23.8880144660 6.0410549567 6.8543198250 SOLV 225 0.0000000000 - 693 226 TIP3 H2 24.9954335980 5.7752950222 5.8741900966 SOLV 225 0.0000000000 - 694 227 TIP3 OH2 22.1980768842 6.6444356385 13.8857368861 SOLV 226 0.0000000000 - 695 227 TIP3 H1 22.3707068871 6.9612227004 14.7857082656 SOLV 226 0.0000000000 - 696 227 TIP3 H2 21.8225920644 5.7548456453 14.0610110588 SOLV 226 0.0000000000 - 697 228 TIP3 OH2 25.7545300547 4.6124112798 0.8282593520 SOLV 227 0.0000000000 - 698 228 TIP3 H1 25.4600629678 3.9722128450 1.5054366420 SOLV 227 0.0000000000 - 699 228 TIP3 H2 25.1390432335 4.4389949057 0.1061567203 SOLV 227 0.0000000000 - 700 229 TIP3 OH2 19.0522065979 3.2675656310 7.6978730751 SOLV 228 0.0000000000 - 701 229 TIP3 H1 19.4910600770 3.3125886545 8.5774938680 SOLV 228 0.0000000000 - 702 229 TIP3 H2 19.2136287632 4.1478594817 7.3433429144 SOLV 228 0.0000000000 - 703 230 TIP3 OH2 19.5342829344 4.3924896100 3.1192634401 SOLV 229 0.0000000000 - 704 230 TIP3 H1 20.2747875097 4.7925970314 2.6150228380 SOLV 229 0.0000000000 - 705 230 TIP3 H2 19.0132497104 5.1905511166 3.3318629968 SOLV 229 0.0000000000 - 706 231 TIP3 OH2 22.1384072836 5.7138385420 6.6114345215 SOLV 230 0.0000000000 - 707 231 TIP3 H1 21.3633018907 6.0230513459 6.0857875882 SOLV 230 0.0000000000 - 708 231 TIP3 H2 22.1993340229 4.7699670891 6.3512231206 SOLV 230 0.0000000000 - 709 232 TIP3 OH2 25.4242180054 5.5709010654 4.1538337754 SOLV 231 0.0000000000 - 710 232 TIP3 H1 26.3862531750 5.7174247355 4.2183413351 SOLV 231 0.0000000000 - 711 232 TIP3 H2 25.1641097230 6.2111155012 3.4528778302 SOLV 231 0.0000000000 - 712 233 TIP3 OH2 24.6619566433 6.9381434514 1.9141059960 SOLV 232 0.0000000000 - 713 233 TIP3 H1 23.7610647927 6.9077029218 1.5635883174 SOLV 232 0.0000000000 - 714 233 TIP3 H2 25.1043431963 6.2564398083 1.3690496241 SOLV 232 0.0000000000 - 715 234 TIP3 OH2 22.4863077340 11.5999117780 16.7915981905 SOLV 233 0.0000000000 - 716 234 TIP3 H1 23.1464361910 11.4695726745 17.5024728287 SOLV 233 0.0000000000 - 717 234 TIP3 H2 21.6840101656 11.7897758095 17.3174269218 SOLV 233 0.0000000000 - 718 235 TIP3 OH2 22.7457655665 3.0808673135 5.9836359521 SOLV 234 0.0000000000 - 719 235 TIP3 H1 22.3826819733 2.2049618863 6.2442172225 SOLV 234 0.0000000000 - 720 235 TIP3 H2 23.0085312776 2.9043595529 5.0692599811 SOLV 234 0.0000000000 - 721 236 TIP3 OH2 22.5784480531 10.4872817259 9.2393691983 SOLV 235 0.0000000000 - 722 236 TIP3 H1 23.1959916477 10.4773878564 8.4756134328 SOLV 235 0.0000000000 - 723 236 TIP3 H2 23.0748322883 9.9874056848 9.9035419929 SOLV 235 0.0000000000 - 724 237 TIP3 OH2 19.9544572290 9.0718491124 14.8821458693 SOLV 236 0.0000000000 - 725 237 TIP3 H1 19.7593436846 8.7486181497 15.7813626474 SOLV 236 0.0000000000 - 726 237 TIP3 H2 19.2926752561 8.5763849981 14.3756270203 SOLV 236 0.0000000000 - 727 238 TIP3 OH2 25.1292107131 14.5884193304 6.6650681839 SOLV 237 0.0000000000 - 728 238 TIP3 H1 25.3037675284 15.4058348767 6.1654236687 SOLV 237 0.0000000000 - 729 238 TIP3 H2 24.2183084326 14.7135975081 6.9442484675 SOLV 237 0.0000000000 - 730 239 TIP3 OH2 20.8841506260 8.7082884111 1.9577484264 SOLV 238 0.0000000000 - 731 239 TIP3 H1 21.3351542816 9.4494131557 2.4161627624 SOLV 238 0.0000000000 - 732 239 TIP3 H2 19.9734033312 8.8092960543 2.3123450352 SOLV 238 0.0000000000 - 733 240 TIP3 OH2 26.1824636514 12.3017952203 7.7780407153 SOLV 239 0.0000000000 - 734 240 TIP3 H1 25.8704401900 13.0737173915 7.2627048423 SOLV 239 0.0000000000 - 735 240 TIP3 H2 25.6094610903 11.5896012931 7.4409877739 SOLV 239 0.0000000000 - 736 241 TIP3 OH2 25.0903663461 17.3012075155 5.7237479096 SOLV 240 0.0000000000 - 737 241 TIP3 H1 24.1761896474 17.2595944770 6.0692656715 SOLV 240 0.0000000000 - 738 241 TIP3 H2 25.4496588448 18.0512398390 6.2484549733 SOLV 240 0.0000000000 - 739 242 TIP3 OH2 21.1168872544 4.1025612428 14.3020709693 SOLV 241 0.0000000000 - 740 242 TIP3 H1 20.1697812540 4.3169533781 14.1665452353 SOLV 241 0.0000000000 - 741 242 TIP3 H2 21.0808780721 3.4502995917 15.0237754081 SOLV 241 0.0000000000 - 742 243 TIP3 OH2 21.2677384073 15.8557236176 12.7837217497 SOLV 242 0.0000000000 - 743 243 TIP3 H1 21.4766792802 15.0741685259 13.3235009598 SOLV 242 0.0000000000 - 744 243 TIP3 H2 21.3883877341 16.5792282604 13.4176891733 SOLV 242 0.0000000000 - 745 244 TIP3 OH2 26.8026052493 14.5729742278 -0.5520260514 SOLV 243 0.0000000000 - 746 244 TIP3 H1 26.6709786036 13.6088024435 -0.4684203823 SOLV 243 0.0000000000 - 747 244 TIP3 H2 26.7795467645 14.8647115130 0.3675772287 SOLV 243 0.0000000000 - 748 245 TIP3 OH2 25.5663851036 14.0995144642 2.5849374689 SOLV 244 0.0000000000 - 749 245 TIP3 H1 26.4574601848 13.7146230501 2.6328729298 SOLV 244 0.0000000000 - 750 245 TIP3 H2 25.7429979351 15.0170867258 2.8720441408 SOLV 244 0.0000000000 - 751 246 TIP3 OH2 21.9175805139 10.9272583759 3.4210528083 SOLV 245 0.0000000000 - 752 246 TIP3 H1 21.2457754757 11.4611110646 3.8984668427 SOLV 245 0.0000000000 - 753 246 TIP3 H2 22.4093876958 11.6464871607 2.9820970442 SOLV 245 0.0000000000 - 754 247 TIP3 OH2 26.1766769819 16.7155866434 3.2720059002 SOLV 246 0.0000000000 - 755 247 TIP3 H1 25.9434720778 17.4764331393 2.7063024266 SOLV 246 0.0000000000 - 756 247 TIP3 H2 25.7435521114 16.9542866532 4.1247150458 SOLV 246 0.0000000000 - 757 248 TIP3 OH2 24.7171297132 3.2004756074 2.9970161948 SOLV 247 0.0000000000 - 758 248 TIP3 H1 24.8231312161 4.0469699212 3.4827721993 SOLV 247 0.0000000000 - 759 248 TIP3 H2 25.4827177703 2.7008221158 3.3540539625 SOLV 247 0.0000000000 - 760 249 TIP3 OH2 22.9697545393 13.2506032951 2.0617554676 SOLV 248 0.0000000000 - 761 249 TIP3 H1 23.8218107264 13.6434866752 2.3624385621 SOLV 248 0.0000000000 - 762 249 TIP3 H2 23.3422047484 12.5180358445 1.5240632774 SOLV 248 0.0000000000 - 763 250 TIP3 OH2 21.2972946858 5.9342028925 1.5144314180 SOLV 249 0.0000000000 - 764 250 TIP3 H1 21.1816674824 6.8987364279 1.5849390870 SOLV 249 0.0000000000 - 765 250 TIP3 H2 21.5622178842 5.8203680226 0.5785250453 SOLV 249 0.0000000000 - 766 251 TIP3 OH2 22.0085755434 1.1160363066 9.4298258813 SOLV 250 0.0000000000 - 767 251 TIP3 H1 22.0767858723 1.0697706357 8.4563765066 SOLV 250 0.0000000000 - 768 251 TIP3 H2 21.5951596858 0.2451575461 9.6066665258 SOLV 250 0.0000000000 - 769 252 TIP3 OH2 20.6215649215 15.1210712021 5.8390684982 SOLV 251 0.0000000000 - 770 252 TIP3 H1 20.0779600973 15.4871637552 6.5597167933 SOLV 251 0.0000000000 - 771 252 TIP3 H2 20.4365466859 15.7492151422 5.1052137227 SOLV 251 0.0000000000 - 772 253 TIP3 OH2 20.5220062125 18.1349921846 17.5073252546 SOLV 252 0.0000000000 - 773 253 TIP3 H1 21.0639952352 17.8447875472 18.2829334686 SOLV 252 0.0000000000 - 774 253 TIP3 H2 20.4392914400 17.2895716234 17.0403586919 SOLV 252 0.0000000000 - 775 254 TIP3 OH2 24.5264993388 16.5721206329 18.6589510713 SOLV 253 0.0000000000 - 776 254 TIP3 H1 25.3526539248 16.1027109563 18.8793655500 SOLV 253 0.0000000000 - 777 254 TIP3 H2 24.3060355810 16.1400800421 17.8074254151 SOLV 253 0.0000000000 - 778 255 TIP3 OH2 20.0445080915 11.7133156172 18.1366777713 SOLV 254 0.0000000000 - 779 255 TIP3 H1 20.1140515927 10.7383094878 18.0415289422 SOLV 254 0.0000000000 - 780 255 TIP3 H2 19.2798411569 11.9154323187 17.5585159446 SOLV 254 0.0000000000 - 781 256 TIP3 OH2 24.1876663837 11.1011126037 1.0383032362 SOLV 255 0.0000000000 - 782 256 TIP3 H1 24.7060225094 10.4758124191 1.5770121460 SOLV 255 0.0000000000 - 783 256 TIP3 H2 24.8344149906 11.3704256379 0.3587324492 SOLV 255 0.0000000000 - 784 257 TIP3 OH2 26.2242295798 10.8551439413 17.0212352677 SOLV 256 0.0000000000 - 785 257 TIP3 H1 26.0184577439 11.6820048741 16.5214645274 SOLV 256 0.0000000000 - 786 257 TIP3 H2 26.7484047153 10.3494359757 16.3702903770 SOLV 256 0.0000000000 - 787 258 TIP3 OH2 20.7381867096 9.0977760245 17.8133993912 SOLV 257 0.0000000000 - 788 258 TIP3 H1 21.6193831454 8.9502294917 17.4378425831 SOLV 257 0.0000000000 - 789 258 TIP3 H2 20.8657046489 8.8699707713 18.7565596917 SOLV 257 0.0000000000 - 790 259 TIP3 OH2 25.6883483449 9.3812981708 2.6001632911 SOLV 258 0.0000000000 - 791 259 TIP3 H1 25.2324689287 9.4649166295 3.4592532445 SOLV 258 0.0000000000 - 792 259 TIP3 H2 25.3854986267 8.4934891423 2.3172355344 SOLV 258 0.0000000000 - 793 260 TIP3 OH2 25.2664847314 8.0348529247 14.7454416677 SOLV 259 0.0000000000 - 794 260 TIP3 H1 24.4198035747 8.4307794414 15.0381070288 SOLV 259 0.0000000000 - 795 260 TIP3 H2 25.3124326200 8.3132836907 13.8206815692 SOLV 259 0.0000000000 - 796 261 TIP3 OH2 24.6199366361 5.4973925184 15.6579950186 SOLV 260 0.0000000000 - 797 261 TIP3 H1 25.1096592121 4.8714379387 15.0927823416 SOLV 260 0.0000000000 - 798 261 TIP3 H2 24.9995126916 6.3483053366 15.3621076491 SOLV 260 0.0000000000 - 799 262 TIP3 OH2 25.6892475726 4.0259816270 13.4502868200 SOLV 261 0.0000000000 - 800 262 TIP3 H1 25.8578532046 4.7386302216 12.8145057447 SOLV 261 0.0000000000 - 801 262 TIP3 H2 24.7660108353 3.7954868151 13.2210892827 SOLV 261 0.0000000000 - 802 263 TIP3 OH2 23.8263009576 5.6376135859 18.2451359008 SOLV 262 0.0000000000 - 803 263 TIP3 H1 23.0278513545 5.0811287210 18.1743092284 SOLV 262 0.0000000000 - 804 263 TIP3 H2 24.1287282631 5.6410659294 17.3051112040 SOLV 262 0.0000000000 - 805 264 TIP3 OH2 26.0112327086 1.2248931658 13.3954346928 SOLV 263 0.0000000000 - 806 264 TIP3 H1 26.1645645868 2.1890239728 13.4719182732 SOLV 263 0.0000000000 - 807 264 TIP3 H2 25.4642834953 1.1789458014 12.5894707247 SOLV 263 0.0000000000 - 808 265 TIP3 OH2 21.5383561611 4.0321761885 18.2805537479 SOLV 264 0.0000000000 - 809 265 TIP3 H1 21.5280287925 3.3179179289 17.6049686924 SOLV 264 0.0000000000 - 810 265 TIP3 H2 21.7704120809 3.5002147784 19.0730964921 SOLV 264 0.0000000000 - 811 266 TIP3 OH2 26.1539462428 19.1544803700 1.8177207134 SOLV 265 0.0000000000 - 812 266 TIP3 H1 27.0561633879 19.2740719329 2.1803007505 SOLV 265 0.0000000000 - 813 266 TIP3 H2 25.7208399138 19.9721158339 2.0968856315 SOLV 265 0.0000000000 - 814 267 TIP3 OH2 20.3097644282 13.7992035342 1.6569460645 SOLV 266 0.0000000000 - 815 267 TIP3 H1 21.2790451850 13.7630721747 1.8247046387 SOLV 266 0.0000000000 - 816 267 TIP3 H2 20.2415149988 13.2279463086 0.8834838348 SOLV 266 0.0000000000 - 817 268 TIP3 OH2 19.0702035251 18.4425621673 6.8754866137 SOLV 267 0.0000000000 - 818 268 TIP3 H1 18.4540222270 18.1527570523 6.1619185163 SOLV 267 0.0000000000 - 819 268 TIP3 H2 19.1614008673 17.6050079972 7.3760706293 SOLV 267 0.0000000000 - 820 269 TIP3 OH2 19.6410269490 16.1097064741 8.2378065767 SOLV 268 0.0000000000 - 821 269 TIP3 H1 19.3427236047 15.3162960295 8.7230692106 SOLV 268 0.0000000000 - 822 269 TIP3 H2 20.1523935553 16.5441387800 8.9440326747 SOLV 268 0.0000000000 - 823 270 TIP3 OH2 19.4241224292 9.5533712464 10.9692149360 SOLV 269 0.0000000000 - 824 270 TIP3 H1 19.6126036413 9.4606097871 10.0103563293 SOLV 269 0.0000000000 - 825 270 TIP3 H2 20.2938144581 9.2741930446 11.3450042537 SOLV 269 0.0000000000 - 826 271 TIP3 OH2 19.3344828144 5.1031082408 16.9108928238 SOLV 270 0.0000000000 - 827 271 TIP3 H1 20.1311587826 4.8431470204 17.4115935852 SOLV 270 0.0000000000 - 828 271 TIP3 H2 18.7955957592 4.2872035738 16.9913705147 SOLV 270 0.0000000000 - 829 272 TIP3 OH2 20.4512114618 3.3190826315 10.0558810727 SOLV 271 0.0000000000 - 830 272 TIP3 H1 20.9463126350 2.4855910373 9.9006944183 SOLV 271 0.0000000000 - 831 272 TIP3 H2 21.1977898868 3.9299328539 10.2095163375 SOLV 271 0.0000000000 - 832 273 TIP3 OH2 18.7554691086 6.3001888670 10.5129165963 SOLV 272 0.0000000000 - 833 273 TIP3 H1 19.4799993950 6.2587521676 9.8598949273 SOLV 272 0.0000000000 - 834 273 TIP3 H2 19.0520845807 7.0315997056 11.0636134425 SOLV 272 0.0000000000 - 835 274 TIP3 OH2 19.2188538595 2.0708280597 4.5703820538 SOLV 273 0.0000000000 - 836 274 TIP3 H1 18.3755888334 2.3004573438 4.9944961806 SOLV 273 0.0000000000 - 837 274 TIP3 H2 19.4696676406 2.9432449677 4.1983994515 SOLV 273 0.0000000000 - 838 275 TIP3 OH2 18.8569556718 0.5796746704 12.4422232695 SOLV 274 0.0000000000 - 839 275 TIP3 H1 18.6076542529 0.6701115851 13.3752619846 SOLV 274 0.0000000000 - 840 275 TIP3 H2 18.7076362893 1.4914621575 12.1262588342 SOLV 274 0.0000000000 - 841 276 TIP3 OH2 21.2143483758 15.0892975832 17.3023464104 SOLV 275 0.0000000000 - 842 276 TIP3 H1 20.2908123879 15.0078605896 16.9827512316 SOLV 275 0.0000000000 - 843 276 TIP3 H2 21.1061651020 14.9413710992 18.2520804596 SOLV 275 0.0000000000 - 844 277 TIP3 OH2 24.5992198778 15.8970774644 13.7370141899 SOLV 276 0.0000000000 - 845 277 TIP3 H1 24.3564671139 16.7888846210 13.4071829550 SOLV 276 0.0000000000 - 846 277 TIP3 H2 25.5584585970 15.9823003886 13.7663633849 SOLV 276 0.0000000000 - 847 278 TIP3 OH2 21.6300866974 18.8124095492 13.8927066126 SOLV 277 0.0000000000 - 848 278 TIP3 H1 20.7630821992 19.0846376248 13.5277901438 SOLV 277 0.0000000000 - 849 278 TIP3 H2 21.6753885216 19.3825651861 14.6830616590 SOLV 277 0.0000000000 - 850 279 TIP3 OH2 24.2533997497 18.5161350536 13.0586874281 SOLV 278 0.0000000000 - 851 279 TIP3 H1 23.3247234265 18.6621965925 13.3466069972 SOLV 278 0.0000000000 - 852 279 TIP3 H2 24.2328589579 18.9450389860 12.1731446035 SOLV 278 0.0000000000 - 853 280 TIP3 OH2 21.1704399947 17.2020044551 10.3547071118 SOLV 279 0.0000000000 - 854 280 TIP3 H1 21.2421774725 16.8056761304 11.2534047127 SOLV 279 0.0000000000 - 855 280 TIP3 H2 21.9671640676 16.7912277137 9.9459973552 SOLV 279 0.0000000000 - 856 281 TIP3 OH2 23.2467574196 15.8073301418 9.2902474757 SOLV 280 0.0000000000 - 857 281 TIP3 H1 23.1239947750 14.8730232717 9.5809351154 SOLV 280 0.0000000000 - 858 281 TIP3 H2 24.1531295925 15.9848761339 9.6383407557 SOLV 280 0.0000000000 - 859 282 TIP3 OH2 25.7611918305 16.2511601550 10.3123807466 SOLV 281 0.0000000000 - 860 282 TIP3 H1 26.4425849784 15.5871945328 10.5276821149 SOLV 281 0.0000000000 - 861 282 TIP3 H2 26.1507675355 17.0633946934 10.6553723922 SOLV 281 0.0000000000 - 862 283 TIP3 OH2 21.9549792328 0.5403404549 6.7071225756 SOLV 282 0.0000000000 - 863 283 TIP3 H1 21.0966148094 0.3452663305 6.2774826318 SOLV 282 0.0000000000 - 864 283 TIP3 H2 22.3222078795 -0.3583560898 6.7117205353 SOLV 282 0.0000000000 - 865 284 TIP3 OH2 20.2054802285 0.6329771591 2.3335957793 SOLV 283 0.0000000000 - 866 284 TIP3 H1 20.9769379112 1.2216837210 2.1789661803 SOLV 283 0.0000000000 - 867 284 TIP3 H2 19.7445212289 1.1293463159 3.0321087794 SOLV 283 0.0000000000 - 868 285 TIP3 OH2 26.6626216872 0.7290318202 7.1455959293 SOLV 284 0.0000000000 - 869 285 TIP3 H1 26.9890908809 1.6509602723 7.1277406361 SOLV 284 0.0000000000 - 870 285 TIP3 H2 25.9314220700 0.7787651588 7.7827853238 SOLV 284 0.0000000000 - 871 286 TIP3 OH2 20.2354991694 16.8012630513 3.7611088307 SOLV 285 0.0000000000 - 872 286 TIP3 H1 19.5525823384 16.5756807036 3.1145012142 SOLV 285 0.0000000000 - 873 286 TIP3 H2 20.2566057041 17.7757466827 3.6711435675 SOLV 285 0.0000000000 - 874 287 TIP3 OH2 22.3949761661 2.1864119070 1.9079618799 SOLV 286 0.0000000000 - 875 287 TIP3 H1 22.6185834334 2.2153668804 0.9700192288 SOLV 286 0.0000000000 - 876 287 TIP3 H2 23.2125495512 2.5259913779 2.3245484108 SOLV 286 0.0000000000 - 877 288 TIP3 OH2 21.5319780372 1.9342836277 16.4989740561 SOLV 287 0.0000000000 - 878 288 TIP3 H1 20.7762031842 1.3816983173 16.7512888166 SOLV 287 0.0000000000 - 879 288 TIP3 H2 22.2613773496 1.4497136778 16.9382371777 SOLV 287 0.0000000000 - 880 289 TIP3 OH2 23.4078788350 0.5050931025 18.0481535233 SOLV 288 0.0000000000 - 881 289 TIP3 H1 24.3305174068 0.5197326289 17.7567110778 SOLV 288 0.0000000000 - 882 289 TIP3 H2 23.2762719619 -0.4649827166 18.1283149036 SOLV 288 0.0000000000 - 883 290 TIP3 OH2 22.0817223366 17.0217433024 1.3734655644 SOLV 289 0.0000000000 - 884 290 TIP3 H1 21.6856910698 17.7489000841 1.8705784611 SOLV 289 0.0000000000 - 885 290 TIP3 H2 22.1513554220 16.3313559103 2.0449884301 SOLV 289 0.0000000000 - 886 291 TIP3 OH2 0.2422889199 25.3399436861 5.9465237091 SOLV 290 0.0000000000 - 887 291 TIP3 H1 -0.0214744591 26.2274781057 6.2743816433 SOLV 290 0.0000000000 - 888 291 TIP3 H2 -0.4277418035 24.7919486631 6.3906259176 SOLV 290 0.0000000000 - 889 292 TIP3 OH2 18.1906291424 21.9629158341 11.8662798387 SOLV 291 0.0000000000 - 890 292 TIP3 H1 18.3800879345 22.7062181171 12.4771440945 SOLV 291 0.0000000000 - 891 292 TIP3 H2 18.8055384106 22.1654679825 11.1292370455 SOLV 291 0.0000000000 - 892 293 TIP3 OH2 12.1397739438 24.8581849191 10.8311600701 SOLV 292 0.0000000000 - 893 293 TIP3 H1 12.3614397817 23.9165483441 10.9508696790 SOLV 292 0.0000000000 - 894 293 TIP3 H2 12.1023246265 24.9206747231 9.8523413530 SOLV 292 0.0000000000 - 895 294 TIP3 OH2 6.0385374534 22.9078652563 8.1879975847 SOLV 293 0.0000000000 - 896 294 TIP3 H1 5.9930242097 23.8202650116 7.8239546909 SOLV 293 0.0000000000 - 897 294 TIP3 H2 5.3611472613 22.4690787685 7.6415003753 SOLV 293 0.0000000000 - 898 295 TIP3 OH2 13.5452756481 23.0607480549 6.5356274507 SOLV 294 0.0000000000 - 899 295 TIP3 H1 13.9452949157 22.8265177238 7.4062002859 SOLV 294 0.0000000000 - 900 295 TIP3 H2 14.2851651161 23.5096488037 6.0913540867 SOLV 294 0.0000000000 - 901 296 TIP3 OH2 2.4714508890 25.3843595870 9.2186922574 SOLV 295 0.0000000000 - 902 296 TIP3 H1 3.1418183627 24.7600365303 9.5713666035 SOLV 295 0.0000000000 - 903 296 TIP3 H2 2.4745955385 25.1376403414 8.2741355119 SOLV 295 0.0000000000 - 904 297 TIP3 OH2 18.6579194184 23.7861122652 13.8980708384 SOLV 296 0.0000000000 - 905 297 TIP3 H1 17.9037847812 24.3780362849 13.6899039440 SOLV 296 0.0000000000 - 906 297 TIP3 H2 18.8368203196 24.0258474745 14.8275447484 SOLV 296 0.0000000000 - 907 298 TIP3 OH2 4.3808914399 21.9656032737 12.4918408437 SOLV 297 0.0000000000 - 908 298 TIP3 H1 4.1634833405 22.6765008717 11.8568022959 SOLV 297 0.0000000000 - 909 298 TIP3 H2 3.6607836381 22.0558980900 13.1500176747 SOLV 297 0.0000000000 - 910 299 TIP3 OH2 14.4016963680 22.8809912712 9.1151320018 SOLV 298 0.0000000000 - 911 299 TIP3 H1 13.7663876521 22.5896916248 9.8032098337 SOLV 298 0.0000000000 - 912 299 TIP3 H2 15.1013757460 23.3065098922 9.6487469433 SOLV 298 0.0000000000 - 913 300 TIP3 OH2 4.4098191266 23.7264049857 10.3097889615 SOLV 299 0.0000000000 - 914 300 TIP3 H1 4.9761150793 24.3340054905 10.8341211976 SOLV 299 0.0000000000 - 915 300 TIP3 H2 5.0553417699 23.3609828535 9.6680196873 SOLV 299 0.0000000000 - 916 301 TIP3 OH2 15.4853548645 21.5643082909 12.6368815949 SOLV 300 0.0000000000 - 917 301 TIP3 H1 14.8720775695 21.7740354255 11.9179187555 SOLV 300 0.0000000000 - 918 301 TIP3 H2 16.3608513794 21.6641570498 12.2065328551 SOLV 300 0.0000000000 - 919 302 TIP3 OH2 7.9294866014 18.9588908259 9.9524337939 SOLV 301 0.0000000000 - 920 302 TIP3 H1 7.6232724436 18.0328382578 10.0616879680 SOLV 301 0.0000000000 - 921 302 TIP3 H2 7.1302818484 19.4387397638 10.2642803437 SOLV 301 0.0000000000 - 922 303 TIP3 OH2 10.0866519827 26.2953161368 0.9176991680 SOLV 302 0.0000000000 - 923 303 TIP3 H1 10.4936709632 26.8921242923 1.5555455758 SOLV 302 0.0000000000 - 924 303 TIP3 H2 10.8295216877 25.7655357993 0.6096789426 SOLV 302 0.0000000000 - 925 304 TIP3 OH2 14.4760969496 26.8500983812 14.5742015216 SOLV 303 0.0000000000 - 926 304 TIP3 H1 14.1427285129 27.6984126439 14.8962952211 SOLV 303 0.0000000000 - 927 304 TIP3 H2 13.6585433884 26.4821618744 14.1638150421 SOLV 303 0.0000000000 - 928 305 TIP3 OH2 16.6446892458 19.1642802014 2.7949597440 SOLV 304 0.0000000000 - 929 305 TIP3 H1 15.7462404969 19.3804076072 3.1191246967 SOLV 304 0.0000000000 - 930 305 TIP3 H2 16.9432522483 20.0242090366 2.4385673602 SOLV 304 0.0000000000 - 931 306 TIP3 OH2 15.7229748017 25.1950666107 16.5275175933 SOLV 305 0.0000000000 - 932 306 TIP3 H1 15.1416929037 25.6188151426 15.8708697631 SOLV 305 0.0000000000 - 933 306 TIP3 H2 15.6696368422 24.2570807366 16.2574778347 SOLV 305 0.0000000000 - 934 307 TIP3 OH2 5.5289413201 20.0046061958 10.9188759129 SOLV 306 0.0000000000 - 935 307 TIP3 H1 4.7723170534 19.9297171207 10.2979917855 SOLV 306 0.0000000000 - 936 307 TIP3 H2 5.2442406177 20.7926580615 11.4268786100 SOLV 306 0.0000000000 - 937 308 TIP3 OH2 10.2517060097 19.7958232531 14.0226335221 SOLV 307 0.0000000000 - 938 308 TIP3 H1 10.7171333578 19.3436050916 14.7543976703 SOLV 307 0.0000000000 - 939 308 TIP3 H2 9.3091340902 19.6686196233 14.2663374282 SOLV 307 0.0000000000 - 940 309 TIP3 OH2 13.1653829680 23.8120960906 15.0746281154 SOLV 308 0.0000000000 - 941 309 TIP3 H1 12.5323238182 23.6488112291 15.8119838548 SOLV 308 0.0000000000 - 942 309 TIP3 H2 12.7014301866 24.4812403413 14.5299120276 SOLV 308 0.0000000000 - 943 310 TIP3 OH2 10.1779684966 22.3621944483 1.5998598904 SOLV 309 0.0000000000 - 944 310 TIP3 H1 9.6149824512 22.1099025351 2.3571739007 SOLV 309 0.0000000000 - 945 310 TIP3 H2 9.5152308434 22.4469238721 0.8948719873 SOLV 309 0.0000000000 - 946 311 TIP3 OH2 5.6344054084 25.4327310031 12.0572538346 SOLV 310 0.0000000000 - 947 311 TIP3 H1 4.9730284687 25.3064574168 12.7783567729 SOLV 310 0.0000000000 - 948 311 TIP3 H2 5.5126769890 26.3773690589 11.8343057701 SOLV 310 0.0000000000 - 949 312 TIP3 OH2 5.4287013754 25.2681124132 7.0194051058 SOLV 311 0.0000000000 - 950 312 TIP3 H1 4.4711805972 25.1440945785 6.8768538474 SOLV 311 0.0000000000 - 951 312 TIP3 H2 5.7626070315 25.1271174835 6.1116440258 SOLV 311 0.0000000000 - 952 313 TIP3 OH2 11.0033376142 25.7652944089 5.7432326037 SOLV 312 0.0000000000 - 953 313 TIP3 H1 10.7593950546 26.7059913053 5.7133349119 SOLV 312 0.0000000000 - 954 313 TIP3 H2 11.7051454813 25.6927493463 5.0665724430 SOLV 312 0.0000000000 - 955 314 TIP3 OH2 10.3900518726 25.9004372222 16.5641421333 SOLV 313 0.0000000000 - 956 314 TIP3 H1 9.7914974782 25.2822930554 17.0355712713 SOLV 313 0.0000000000 - 957 314 TIP3 H2 11.1666533620 25.8770509801 17.1463086280 SOLV 313 0.0000000000 - 958 315 TIP3 OH2 12.1177643356 24.7923135420 8.1235442972 SOLV 314 0.0000000000 - 959 315 TIP3 H1 11.5868992252 25.2388172530 7.4349176656 SOLV 314 0.0000000000 - 960 315 TIP3 H2 12.5086871610 24.0759561909 7.5814443532 SOLV 314 0.0000000000 - 961 316 TIP3 OH2 3.6441471430 24.7764120589 13.8428975214 SOLV 315 0.0000000000 - 962 316 TIP3 H1 2.9553221048 25.3434429029 14.2002558736 SOLV 315 0.0000000000 - 963 316 TIP3 H2 3.3385705940 23.8903257972 14.1240884602 SOLV 315 0.0000000000 - 964 317 TIP3 OH2 7.4850257209 22.5458129874 0.3069799444 SOLV 316 0.0000000000 - 965 317 TIP3 H1 6.8727921856 22.3380609819 1.0352596390 SOLV 316 0.0000000000 - 966 317 TIP3 H2 6.9958713931 23.2660519838 -0.1349087879 SOLV 316 0.0000000000 - 967 318 TIP3 OH2 0.4459538599 22.1547941777 7.0761399785 SOLV 317 0.0000000000 - 968 318 TIP3 H1 -0.1568837326 22.3407468079 7.8066477593 SOLV 317 0.0000000000 - 969 318 TIP3 H2 1.2908272923 22.2298440822 7.5721396221 SOLV 317 0.0000000000 - 970 319 TIP3 OH2 1.0467715739 23.5487949733 2.9997683843 SOLV 318 0.0000000000 - 971 319 TIP3 H1 1.8482163501 24.0234866476 2.7049101756 SOLV 318 0.0000000000 - 972 319 TIP3 H2 0.4676093952 23.7074124879 2.2416188864 SOLV 318 0.0000000000 - 973 320 TIP3 OH2 12.2532720842 25.7618693502 13.4139549753 SOLV 319 0.0000000000 - 974 320 TIP3 H1 12.3045384993 25.5304297068 12.4594420376 SOLV 319 0.0000000000 - 975 320 TIP3 H2 11.2846911818 25.7430970406 13.5293762858 SOLV 319 0.0000000000 - 976 321 TIP3 OH2 8.8418927581 22.4703491850 7.6598189159 SOLV 320 0.0000000000 - 977 321 TIP3 H1 7.9334768551 22.5886694620 8.0103077936 SOLV 320 0.0000000000 - 978 321 TIP3 H2 9.3375015820 22.2071775025 8.4591321741 SOLV 320 0.0000000000 - 979 322 TIP3 OH2 2.8379753354 24.6854247526 6.4689519536 SOLV 321 0.0000000000 - 980 322 TIP3 H1 1.9258854128 24.7835688676 6.1114397587 SOLV 321 0.0000000000 - 981 322 TIP3 H2 3.0126627565 23.7309018653 6.3335370749 SOLV 321 0.0000000000 - 982 323 TIP3 OH2 6.2524981246 24.4261173295 4.5305879971 SOLV 322 0.0000000000 - 983 323 TIP3 H1 7.2127437569 24.4170490264 4.7251316354 SOLV 322 0.0000000000 - 984 323 TIP3 H2 6.2035709714 25.0034348728 3.7325772070 SOLV 322 0.0000000000 - 985 324 TIP3 OH2 12.6429878500 22.1602820229 11.0934246351 SOLV 323 0.0000000000 - 986 324 TIP3 H1 12.2140274297 22.1522896922 11.9766275018 SOLV 323 0.0000000000 - 987 324 TIP3 H2 11.9488556635 21.7125693836 10.5645006071 SOLV 323 0.0000000000 - 988 325 TIP3 OH2 5.9312399129 25.6934149995 2.1805885926 SOLV 324 0.0000000000 - 989 325 TIP3 H1 5.0873533569 25.5935157698 1.7225795973 SOLV 324 0.0000000000 - 990 325 TIP3 H2 6.4300015315 26.2820645185 1.5796900032 SOLV 324 0.0000000000 - 991 326 TIP3 OH2 8.9856280579 25.3004193173 9.8491475860 SOLV 325 0.0000000000 - 992 326 TIP3 H1 9.8789064644 24.9356181605 9.8510936847 SOLV 325 0.0000000000 - 993 326 TIP3 H2 8.5591828661 24.7719078918 10.5556392492 SOLV 325 0.0000000000 - 994 327 TIP3 OH2 3.8337574051 21.9816556276 6.4241065424 SOLV 326 0.0000000000 - 995 327 TIP3 H1 3.4209616248 21.1186105066 6.6390434579 SOLV 326 0.0000000000 - 996 327 TIP3 H2 4.2874970970 21.7637924011 5.6017730260 SOLV 326 0.0000000000 - 997 328 TIP3 OH2 7.9812329219 24.0577655461 12.0659779969 SOLV 327 0.0000000000 - 998 328 TIP3 H1 7.2034576632 24.6545701697 12.1431169137 SOLV 327 0.0000000000 - 999 328 TIP3 H2 8.5833943066 24.3920406250 12.7665494426 SOLV 327 0.0000000000 - 1000 329 TIP3 OH2 12.7728296231 22.8210516869 2.6352782801 SOLV 328 0.0000000000 - 1001 329 TIP3 H1 11.9531520200 22.6345296450 2.1234348799 SOLV 328 0.0000000000 - 1002 329 TIP3 H2 12.6619132608 23.7591246878 2.8750863051 SOLV 328 0.0000000000 - 1003 330 TIP3 OH2 13.1100122003 25.4138470538 3.8305003762 SOLV 329 0.0000000000 - 1004 330 TIP3 H1 13.9275286439 25.0075497725 4.1705072710 SOLV 329 0.0000000000 - 1005 330 TIP3 H2 13.3923709536 26.3424773725 3.6777334198 SOLV 329 0.0000000000 - 1006 331 TIP3 OH2 17.6561119590 25.3391572742 3.4578683339 SOLV 330 0.0000000000 - 1007 331 TIP3 H1 17.4459838569 25.1615400368 2.5096972943 SOLV 330 0.0000000000 - 1008 331 TIP3 H2 17.3682626462 26.2794493589 3.5132394764 SOLV 330 0.0000000000 - 1009 332 TIP3 OH2 2.5158743532 22.3461204374 14.5840237403 SOLV 331 0.0000000000 - 1010 332 TIP3 H1 1.6660697662 22.6659738044 14.9202720195 SOLV 331 0.0000000000 - 1011 332 TIP3 H2 2.6766925857 21.5867866199 15.1848254369 SOLV 331 0.0000000000 - 1012 333 TIP3 OH2 11.3346089855 22.2655221229 13.5245233846 SOLV 332 0.0000000000 - 1013 333 TIP3 H1 12.0230255373 22.3425652667 14.2047128397 SOLV 332 0.0000000000 - 1014 333 TIP3 H2 10.9331457188 21.3879887345 13.7221049581 SOLV 332 0.0000000000 - 1015 334 TIP3 OH2 12.1125807941 21.4196714849 4.9160550156 SOLV 333 0.0000000000 - 1016 334 TIP3 H1 12.3090029623 21.8791924549 4.0715715513 SOLV 333 0.0000000000 - 1017 334 TIP3 H2 12.5603753333 22.0173416568 5.5559531155 SOLV 333 0.0000000000 - 1018 335 TIP3 OH2 8.8752358188 24.0138276770 5.3219702721 SOLV 334 0.0000000000 - 1019 335 TIP3 H1 9.6061540124 24.6597367242 5.4193947568 SOLV 334 0.0000000000 - 1020 335 TIP3 H2 8.8742544669 23.6112931562 6.2165821199 SOLV 334 0.0000000000 - 1021 336 TIP3 OH2 9.7801694122 24.6216632124 14.0484325318 SOLV 335 0.0000000000 - 1022 336 TIP3 H1 9.9309738355 24.8721706582 14.9788457991 SOLV 335 0.0000000000 - 1023 336 TIP3 H2 10.2400084604 23.7617193027 13.9680563561 SOLV 335 0.0000000000 - 1024 337 TIP3 OH2 9.6551358086 20.6223336444 5.8084206486 SOLV 336 0.0000000000 - 1025 337 TIP3 H1 9.4756132316 21.3364980884 6.4596434904 SOLV 336 0.0000000000 - 1026 337 TIP3 H2 10.5703959011 20.8555292991 5.5218449362 SOLV 336 0.0000000000 - 1027 338 TIP3 OH2 5.8691275778 22.3003450317 2.6846905592 SOLV 337 0.0000000000 - 1028 338 TIP3 H1 5.7356900577 23.1198189751 3.1964240737 SOLV 337 0.0000000000 - 1029 338 TIP3 H2 6.7229085408 22.0097053187 3.0666277624 SOLV 337 0.0000000000 - 1030 339 TIP3 OH2 15.5928177656 22.6284686169 15.2068592505 SOLV 338 0.0000000000 - 1031 339 TIP3 H1 14.6752486841 22.9728036361 15.1528001933 SOLV 338 0.0000000000 - 1032 339 TIP3 H2 15.6719796508 22.2339237217 14.3154937294 SOLV 338 0.0000000000 - 1033 340 TIP3 OH2 14.5305674363 26.0773295276 9.0455468053 SOLV 339 0.0000000000 - 1034 340 TIP3 H1 13.7776728762 25.4885331967 8.8391528757 SOLV 339 0.0000000000 - 1035 340 TIP3 H2 15.0771857612 25.4948770976 9.6175329415 SOLV 339 0.0000000000 - 1036 341 TIP3 OH2 2.3671083206 25.3150871101 1.3312516836 SOLV 340 0.0000000000 - 1037 341 TIP3 H1 1.9913373382 26.1850558033 1.5712158862 SOLV 340 0.0000000000 - 1038 341 TIP3 H2 2.5802061522 25.4497012853 0.3979430300 SOLV 340 0.0000000000 - 1039 342 TIP3 OH2 3.1606368459 19.7989201313 9.5461691607 SOLV 341 0.0000000000 - 1040 342 TIP3 H1 3.0783865975 19.6814547874 8.5765014802 SOLV 341 0.0000000000 - 1041 342 TIP3 H2 2.6898802229 19.0050858466 9.8728120310 SOLV 341 0.0000000000 - 1042 343 TIP3 OH2 6.1918955095 26.4228337748 15.1945843543 SOLV 342 0.0000000000 - 1043 343 TIP3 H1 5.5775974368 27.0765746359 15.5390971428 SOLV 342 0.0000000000 - 1044 343 TIP3 H2 6.7678597581 26.9704355796 14.6215376575 SOLV 342 0.0000000000 - 1045 344 TIP3 OH2 7.4749521755 26.8046617863 0.1371591044 SOLV 343 0.0000000000 - 1046 344 TIP3 H1 7.1833147091 25.9739092203 -0.2922545993 SOLV 343 0.0000000000 - 1047 344 TIP3 H2 8.4031891230 26.6094055292 0.3934443314 SOLV 343 0.0000000000 - 1048 345 TIP3 OH2 6.5345732661 23.8647494896 16.0270984546 SOLV 344 0.0000000000 - 1049 345 TIP3 H1 6.6211692923 23.2765466025 15.2497523899 SOLV 344 0.0000000000 - 1050 345 TIP3 H2 6.4131388478 24.7450453148 15.5976452003 SOLV 344 0.0000000000 - 1051 346 TIP3 OH2 6.8068928446 22.2336240612 13.7360902489 SOLV 345 0.0000000000 - 1052 346 TIP3 H1 7.3177077509 22.7277487360 13.0597069376 SOLV 345 0.0000000000 - 1053 346 TIP3 H2 5.9309893810 22.1750746069 13.2986793355 SOLV 345 0.0000000000 - 1054 347 TIP3 OH2 12.6893604105 25.2407756741 18.4489053555 SOLV 346 0.0000000000 - 1055 347 TIP3 H1 12.5368881600 24.3075468461 18.2162776086 SOLV 346 0.0000000000 - 1056 347 TIP3 H2 13.6359284903 25.3277364794 18.2664411980 SOLV 346 0.0000000000 - 1057 348 TIP3 OH2 4.8874543553 24.5716813489 18.1463656989 SOLV 347 0.0000000000 - 1058 348 TIP3 H1 4.1194975617 23.9593033481 18.1431228706 SOLV 347 0.0000000000 - 1059 348 TIP3 H2 5.3614954369 24.2810388189 17.3348887714 SOLV 347 0.0000000000 - 1060 349 TIP3 OH2 7.4647557186 19.6474114233 14.3138787549 SOLV 348 0.0000000000 - 1061 349 TIP3 H1 7.2531906680 20.5914297722 14.1347275425 SOLV 348 0.0000000000 - 1062 349 TIP3 H2 6.7117517603 19.1958547578 13.8848608351 SOLV 348 0.0000000000 - 1063 350 TIP3 OH2 8.8870064759 23.7833311266 17.5267240994 SOLV 349 0.0000000000 - 1064 350 TIP3 H1 8.4845878149 23.5498904598 18.3845122544 SOLV 349 0.0000000000 - 1065 350 TIP3 H2 8.0805614834 23.7668536189 16.9686447097 SOLV 349 0.0000000000 - 1066 351 TIP3 OH2 11.5098774045 23.0220581959 17.0355437433 SOLV 350 0.0000000000 - 1067 351 TIP3 H1 10.5680730460 23.1024747803 17.2972084927 SOLV 350 0.0000000000 - 1068 351 TIP3 H2 11.8722874486 22.4019937134 17.7002670403 SOLV 350 0.0000000000 - 1069 352 TIP3 OH2 13.1871321902 21.8705003896 18.9228085889 SOLV 351 0.0000000000 - 1070 352 TIP3 H1 13.1749649149 20.8985540741 18.7927923427 SOLV 351 0.0000000000 - 1071 352 TIP3 H2 12.9464724313 21.9750251834 19.8662114962 SOLV 351 0.0000000000 - 1072 353 TIP3 OH2 2.9722838879 22.5107341684 18.1456406478 SOLV 352 0.0000000000 - 1073 353 TIP3 H1 2.9247064244 21.7320210584 17.5650989874 SOLV 352 0.0000000000 - 1074 353 TIP3 H2 3.1025273563 22.0792355389 19.0178032224 SOLV 352 0.0000000000 - 1075 354 TIP3 OH2 7.2380173839 18.9540117942 16.9338722168 SOLV 353 0.0000000000 - 1076 354 TIP3 H1 7.8539699331 18.2063515694 16.8392306230 SOLV 353 0.0000000000 - 1077 354 TIP3 H2 7.2633461378 19.2804385975 16.0090317786 SOLV 353 0.0000000000 - 1078 355 TIP3 OH2 8.0716119579 20.4964202654 19.0830378849 SOLV 354 0.0000000000 - 1079 355 TIP3 H1 7.7723391937 19.9896196197 18.2985797725 SOLV 354 0.0000000000 - 1080 355 TIP3 H2 7.5451171505 21.3212121771 19.0018829651 SOLV 354 0.0000000000 - 1081 356 TIP3 OH2 17.0791594580 24.6779346187 0.8336229956 SOLV 355 0.0000000000 - 1082 356 TIP3 H1 17.6878366230 24.2499544321 0.2207913548 SOLV 355 0.0000000000 - 1083 356 TIP3 H2 16.2854628910 24.1018793367 0.7893982502 SOLV 355 0.0000000000 - 1084 357 TIP3 OH2 14.8713933791 26.7121024604 6.2845073530 SOLV 356 0.0000000000 - 1085 357 TIP3 H1 15.1888536817 25.8423894755 5.9793903474 SOLV 356 0.0000000000 - 1086 357 TIP3 H2 15.0611560902 26.6707936411 7.2408434701 SOLV 356 0.0000000000 - 1087 358 TIP3 OH2 18.1043344165 25.9287520808 17.6687032196 SOLV 357 0.0000000000 - 1088 358 TIP3 H1 17.2336232128 25.7727905595 17.2354017214 SOLV 357 0.0000000000 - 1089 358 TIP3 H2 18.6279183550 25.1948092903 17.2809870755 SOLV 357 0.0000000000 - 1090 359 TIP3 OH2 15.0871089094 22.6978278648 0.8692920018 SOLV 358 0.0000000000 - 1091 359 TIP3 H1 15.7412438512 22.0191260481 1.1123871438 SOLV 358 0.0000000000 - 1092 359 TIP3 H2 14.4126897310 22.6127131214 1.5745199305 SOLV 358 0.0000000000 - 1093 360 TIP3 OH2 15.5754155144 24.2364595030 4.9768621089 SOLV 359 0.0000000000 - 1094 360 TIP3 H1 15.8621563583 23.2914383207 4.9750526810 SOLV 359 0.0000000000 - 1095 360 TIP3 H2 16.3396358220 24.6218391667 4.5006673209 SOLV 359 0.0000000000 - 1096 361 TIP3 OH2 16.1069807502 24.4434431752 10.6535619288 SOLV 360 0.0000000000 - 1097 361 TIP3 H1 17.0346704285 24.7617220917 10.5329712793 SOLV 360 0.0000000000 - 1098 361 TIP3 H2 16.0663792990 24.4759002816 11.6260708824 SOLV 360 0.0000000000 - 1099 362 TIP3 OH2 16.4740840075 25.4586036656 13.2451382418 SOLV 361 0.0000000000 - 1100 362 TIP3 H1 15.6747170715 25.8599069251 13.6424311145 SOLV 361 0.0000000000 - 1101 362 TIP3 H2 16.8005885120 26.1674307688 12.6717845548 SOLV 361 0.0000000000 - 1102 363 TIP3 OH2 0.9832524056 24.1572632871 17.2229733566 SOLV 362 0.0000000000 - 1103 363 TIP3 H1 1.6887757175 23.5800930611 17.5700641232 SOLV 362 0.0000000000 - 1104 363 TIP3 H2 0.2548929067 23.9727680954 17.8430192884 SOLV 362 0.0000000000 - 1105 364 TIP3 OH2 18.5229361683 19.6639270658 18.5994157342 SOLV 363 0.0000000000 - 1106 364 TIP3 H1 19.2774827449 19.1809305569 18.1969538592 SOLV 363 0.0000000000 - 1107 364 TIP3 H2 18.4041213346 20.3935479678 17.9493444964 SOLV 363 0.0000000000 - 1108 365 TIP3 OH2 16.3948855370 21.6172266489 5.0338427694 SOLV 364 0.0000000000 - 1109 365 TIP3 H1 16.5934166251 21.1879678880 5.8939373740 SOLV 364 0.0000000000 - 1110 365 TIP3 H2 15.7222422867 20.9871535368 4.6936688848 SOLV 364 0.0000000000 - 1111 366 TIP3 OH2 1.9732712617 22.2845522454 9.3165690885 SOLV 365 0.0000000000 - 1112 366 TIP3 H1 2.4615957345 21.4673710656 9.5361988143 SOLV 365 0.0000000000 - 1113 366 TIP3 H2 2.1755318350 22.8490502984 10.0717857140 SOLV 365 0.0000000000 - 1114 367 TIP3 OH2 0.6958875351 24.6682067774 11.3652353286 SOLV 366 0.0000000000 - 1115 367 TIP3 H1 1.2459519548 25.0335060208 10.6465670431 SOLV 366 0.0000000000 - 1116 367 TIP3 H2 -0.0696995227 25.2480184861 11.3699032791 SOLV 366 0.0000000000 - 1117 368 TIP3 OH2 17.8474346162 21.4915042668 16.6492096865 SOLV 367 0.0000000000 - 1118 368 TIP3 H1 17.0011250051 21.9860825599 16.6659447598 SOLV 367 0.0000000000 - 1119 368 TIP3 H2 17.6175032406 20.8154374117 15.9765580824 SOLV 367 0.0000000000 - 1120 369 TIP3 OH2 17.7880423876 21.5652394367 1.6683497626 SOLV 368 0.0000000000 - 1121 369 TIP3 H1 18.3695960515 21.6114519879 0.8845968091 SOLV 368 0.0000000000 - 1122 369 TIP3 H2 18.3008492923 22.1160972547 2.2889454208 SOLV 368 0.0000000000 - 1123 370 TIP3 OH2 0.0454978286 21.5321783538 4.4479885035 SOLV 369 0.0000000000 - 1124 370 TIP3 H1 0.2304853811 21.7799533850 5.3791352694 SOLV 369 0.0000000000 - 1125 370 TIP3 H2 0.4495009736 22.2987371878 3.9738579380 SOLV 369 0.0000000000 - 1126 371 TIP3 OH2 17.1066052954 19.3262028460 15.1471340770 SOLV 370 0.0000000000 - 1127 371 TIP3 H1 16.2529870908 19.2577091880 14.6588747597 SOLV 370 0.0000000000 - 1128 371 TIP3 H2 17.4628816873 18.4155186219 14.9902009699 SOLV 370 0.0000000000 - 1129 372 TIP3 OH2 10.6241073352 21.0728698541 9.4516097994 SOLV 371 0.0000000000 - 1130 372 TIP3 H1 10.0563464126 20.3049285171 9.6047410240 SOLV 371 0.0000000000 - 1131 372 TIP3 H2 11.3511086240 20.6796118515 8.9171908407 SOLV 371 0.0000000000 - 1132 373 TIP3 OH2 15.3814232253 19.5151822507 9.1742547871 SOLV 372 0.0000000000 - 1133 373 TIP3 H1 15.9733100008 20.0549913856 8.6091383333 SOLV 372 0.0000000000 - 1134 373 TIP3 H2 14.5034641438 19.8798172959 8.9580190815 SOLV 372 0.0000000000 - 1135 374 TIP3 OH2 17.2093173911 20.4731211660 7.3707311692 SOLV 373 0.0000000000 - 1136 374 TIP3 H1 17.8821038693 19.7721213618 7.2476597426 SOLV 373 0.0000000000 - 1137 374 TIP3 H2 17.7889950694 21.2495182686 7.5439471722 SOLV 373 0.0000000000 - 1138 375 TIP3 OH2 2.7631746371 19.3927540322 6.8491964496 SOLV 374 0.0000000000 - 1139 375 TIP3 H1 1.8716886471 19.1059907201 6.6069848175 SOLV 374 0.0000000000 - 1140 375 TIP3 H2 3.2570973270 18.5453891219 6.7693243122 SOLV 374 0.0000000000 - 1141 376 TIP3 OH2 1.5186004991 19.6258269854 3.1367490544 SOLV 375 0.0000000000 - 1142 376 TIP3 H1 2.2493128034 20.1321653127 2.7043036463 SOLV 375 0.0000000000 - 1143 376 TIP3 H2 1.0897824240 20.3248798854 3.6738446895 SOLV 375 0.0000000000 - 1144 377 TIP3 OH2 7.5925540461 19.1592660210 7.1218104037 SOLV 376 0.0000000000 - 1145 377 TIP3 H1 8.3148988107 19.6709657446 6.7179816083 SOLV 376 0.0000000000 - 1146 377 TIP3 H2 7.8161561296 19.1803836505 8.0691907708 SOLV 376 0.0000000000 - 1147 378 TIP3 OH2 12.6817149314 19.8098768036 8.1583933936 SOLV 377 0.0000000000 - 1148 378 TIP3 H1 12.8380784760 19.5773848335 7.2348562880 SOLV 377 0.0000000000 - 1149 378 TIP3 H2 12.4121139110 18.9353530895 8.5306001443 SOLV 377 0.0000000000 - 1150 379 TIP3 OH2 14.4054115017 19.8872521986 4.3281968460 SOLV 378 0.0000000000 - 1151 379 TIP3 H1 13.5618641895 20.3714674692 4.4026485394 SOLV 378 0.0000000000 - 1152 379 TIP3 H2 14.0747242209 18.9770165825 4.5027099856 SOLV 378 0.0000000000 - 1153 380 TIP3 OH2 3.5336953264 21.0114854757 1.9161085008 SOLV 379 0.0000000000 - 1154 380 TIP3 H1 3.7113591649 20.9448837627 0.9716035224 SOLV 379 0.0000000000 - 1155 380 TIP3 H2 4.3471992272 21.4590233749 2.2302754706 SOLV 379 0.0000000000 - 1156 381 TIP3 OH2 8.3798130657 21.8211933493 3.7007918859 SOLV 380 0.0000000000 - 1157 381 TIP3 H1 8.7423268716 21.2326190328 4.3953237304 SOLV 380 0.0000000000 - 1158 381 TIP3 H2 8.5190257909 22.6862775705 4.1468666576 SOLV 380 0.0000000000 - 1159 382 TIP3 OH2 2.8807643272 20.2351612507 16.3267371364 SOLV 381 0.0000000000 - 1160 382 TIP3 H1 2.3293185078 19.5202152160 16.7126991128 SOLV 381 0.0000000000 - 1161 382 TIP3 H2 3.7230493568 20.0284107840 16.7913358892 SOLV 381 0.0000000000 - 1162 383 TIP3 OH2 4.8114625118 19.4621161345 18.0824149283 SOLV 382 0.0000000000 - 1163 383 TIP3 H1 5.6883403747 19.2489990201 17.6892338352 SOLV 382 0.0000000000 - 1164 383 TIP3 H2 4.5832406514 18.6156573393 18.5158278652 SOLV 382 0.0000000000 - 1165 384 TIP3 OH2 13.4253834137 19.2037584520 18.1880067858 SOLV 383 0.0000000000 - 1166 384 TIP3 H1 13.2775643074 18.6721784550 19.0024198874 SOLV 383 0.0000000000 - 1167 384 TIP3 H2 14.3729295500 19.0151547990 18.0156912850 SOLV 383 0.0000000000 - 1168 385 TIP3 OH2 19.7462772541 26.5179566179 5.3562485025 SOLV 384 0.0000000000 - 1169 385 TIP3 H1 19.6060156377 27.4478419555 5.0628378391 SOLV 384 0.0000000000 - 1170 385 TIP3 H2 19.0847335717 26.0607628981 4.8135758048 SOLV 384 0.0000000000 - 1171 386 TIP3 OH2 24.3305288935 22.6730028585 8.2704855816 SOLV 385 0.0000000000 - 1172 386 TIP3 H1 24.5879180103 23.4899946245 7.7986896974 SOLV 385 0.0000000000 - 1173 386 TIP3 H2 23.7350646294 22.2747112627 7.6100783583 SOLV 385 0.0000000000 - 1174 387 TIP3 OH2 21.0128983437 25.5342679492 9.3498439863 SOLV 386 0.0000000000 - 1175 387 TIP3 H1 21.5333140276 24.8346817211 9.7904376391 SOLV 386 0.0000000000 - 1176 387 TIP3 H2 21.0711216891 25.2414988102 8.4222349777 SOLV 386 0.0000000000 - 1177 388 TIP3 OH2 23.3468496474 22.0527662716 12.5612157680 SOLV 387 0.0000000000 - 1178 388 TIP3 H1 23.0129802828 22.6550198366 11.8709093264 SOLV 387 0.0000000000 - 1179 388 TIP3 H2 22.6046491945 22.0989889990 13.2029752851 SOLV 387 0.0000000000 - 1180 389 TIP3 OH2 22.7016979164 23.5280237594 10.2920115933 SOLV 388 0.0000000000 - 1181 389 TIP3 H1 23.2523225316 24.1989757753 10.7708601973 SOLV 388 0.0000000000 - 1182 389 TIP3 H2 23.3606012096 23.1695974500 9.6522457230 SOLV 388 0.0000000000 - 1183 390 TIP3 OH2 24.0332016960 20.0262726650 10.8235447472 SOLV 389 0.0000000000 - 1184 390 TIP3 H1 23.2261669447 20.0489795427 10.2752180558 SOLV 389 0.0000000000 - 1185 390 TIP3 H2 23.8899963650 20.8031636551 11.3992955735 SOLV 389 0.0000000000 - 1186 391 TIP3 OH2 23.9079567979 25.3277060842 11.8537922462 SOLV 390 0.0000000000 - 1187 391 TIP3 H1 23.4083637573 25.2760980757 12.7008633686 SOLV 390 0.0000000000 - 1188 391 TIP3 H2 24.0322324097 26.2921313541 11.7582115939 SOLV 390 0.0000000000 - 1189 392 TIP3 OH2 24.5018591387 24.8084680012 6.6260696974 SOLV 391 0.0000000000 - 1190 392 TIP3 H1 23.5299517131 24.8795808979 6.6474930133 SOLV 391 0.0000000000 - 1191 392 TIP3 H2 24.6780619004 24.8239792764 5.6592167194 SOLV 391 0.0000000000 - 1192 393 TIP3 OH2 22.3577996262 24.9613961861 14.0941288531 SOLV 392 0.0000000000 - 1193 393 TIP3 H1 22.5767723167 24.9834444288 15.0323106894 SOLV 392 0.0000000000 - 1194 393 TIP3 H2 21.8595970474 24.1252636321 14.0299415678 SOLV 392 0.0000000000 - 1195 394 TIP3 OH2 25.8794857115 22.7274007220 0.7462178203 SOLV 393 0.0000000000 - 1196 394 TIP3 H1 25.3724471230 22.4498396365 1.5257377021 SOLV 393 0.0000000000 - 1197 394 TIP3 H2 25.2759511470 23.3590954238 0.3047863592 SOLV 393 0.0000000000 - 1198 395 TIP3 OH2 19.0789461366 22.4124278288 7.5528288783 SOLV 394 0.0000000000 - 1199 395 TIP3 H1 19.5101427246 22.4409932865 8.4317734358 SOLV 394 0.0000000000 - 1200 395 TIP3 H2 19.7594161464 22.0515753184 6.9711398908 SOLV 394 0.0000000000 - 1201 396 TIP3 OH2 19.5328621783 23.4126034941 2.9905644984 SOLV 395 0.0000000000 - 1202 396 TIP3 H1 20.2427030672 23.9107760138 2.5363980707 SOLV 395 0.0000000000 - 1203 396 TIP3 H2 18.9136946105 24.1348511514 3.2226387332 SOLV 395 0.0000000000 - 1204 397 TIP3 OH2 21.7227685176 24.7055246001 6.6834780448 SOLV 396 0.0000000000 - 1205 397 TIP3 H1 20.9676100629 24.9352692652 6.1099468624 SOLV 396 0.0000000000 - 1206 397 TIP3 H2 21.8160444437 23.7394281359 6.5277562473 SOLV 396 0.0000000000 - 1207 398 TIP3 OH2 25.2286070419 24.6284473556 3.9995956701 SOLV 397 0.0000000000 - 1208 398 TIP3 H1 26.1404977909 24.9577081425 4.1461753247 SOLV 397 0.0000000000 - 1209 398 TIP3 H2 24.9603532635 25.0853143056 3.1681799047 SOLV 397 0.0000000000 - 1210 399 TIP3 OH2 24.1866943042 25.4257416785 1.6549809442 SOLV 398 0.0000000000 - 1211 399 TIP3 H1 23.2159255261 25.3484069183 1.6908816871 SOLV 398 0.0000000000 - 1212 399 TIP3 H2 24.3670762712 25.3790561458 0.7045215867 SOLV 398 0.0000000000 - 1213 400 TIP3 OH2 22.4310461427 22.0441475830 6.2130982411 SOLV 399 0.0000000000 - 1214 400 TIP3 H1 22.1411996954 21.1281257288 6.4271370046 SOLV 399 0.0000000000 - 1215 400 TIP3 H2 22.7226529003 21.9301290672 5.2966661673 SOLV 399 0.0000000000 - 1216 401 TIP3 OH2 21.1254286765 22.4523044018 14.1246116567 SOLV 400 0.0000000000 - 1217 401 TIP3 H1 20.2117155629 22.7860320313 14.0090765395 SOLV 400 0.0000000000 - 1218 401 TIP3 H2 21.0330574245 21.8368537819 14.8704583286 SOLV 400 0.0000000000 - 1219 402 TIP3 OH2 24.6757601182 22.0441832642 3.1276831973 SOLV 401 0.0000000000 - 1220 402 TIP3 H1 24.7240428033 22.9723546292 3.4513254413 SOLV 401 0.0000000000 - 1221 402 TIP3 H2 25.4062704589 21.6519576952 3.6527129722 SOLV 401 0.0000000000 - 1222 403 TIP3 OH2 21.3524237839 25.2413749831 1.5917620387 SOLV 402 0.0000000000 - 1223 403 TIP3 H1 20.9406968948 26.0885006568 1.8717397702 SOLV 402 0.0000000000 - 1224 403 TIP3 H2 21.3048291453 25.3255211944 0.6307091466 SOLV 402 0.0000000000 - 1225 404 TIP3 OH2 21.5790281534 19.8681962188 9.5512614680 SOLV 403 0.0000000000 - 1226 404 TIP3 H1 21.6273861549 19.7295458158 8.5819197627 SOLV 403 0.0000000000 - 1227 404 TIP3 H2 21.3537876802 18.9694059582 9.8661731268 SOLV 403 0.0000000000 - 1228 405 TIP3 OH2 24.8441720760 26.6116276747 15.2573774358 SOLV 404 0.0000000000 - 1229 405 TIP3 H1 24.0327927482 27.0735348890 15.0261624357 SOLV 404 0.0000000000 - 1230 405 TIP3 H2 25.4756281771 27.0781576894 14.6659491566 SOLV 404 0.0000000000 - 1231 406 TIP3 OH2 24.6811075901 23.9407449547 15.8881799901 SOLV 405 0.0000000000 - 1232 406 TIP3 H1 25.1797957125 23.3886547079 15.2593016829 SOLV 405 0.0000000000 - 1233 406 TIP3 H2 24.9388306827 24.8443800020 15.5991983662 SOLV 405 0.0000000000 - 1234 407 TIP3 OH2 25.8722313129 22.3609946048 13.6673773614 SOLV 406 0.0000000000 - 1235 407 TIP3 H1 26.3371977180 22.8960387895 13.0071937805 SOLV 406 0.0000000000 - 1236 407 TIP3 H2 24.9816965317 22.2770860268 13.2619867164 SOLV 406 0.0000000000 - 1237 408 TIP3 OH2 23.2526986101 24.7448214228 18.0450571541 SOLV 407 0.0000000000 - 1238 408 TIP3 H1 22.5803791268 24.0372493385 18.1148894003 SOLV 407 0.0000000000 - 1239 408 TIP3 H2 23.7531447298 24.4407197010 17.2548031762 SOLV 407 0.0000000000 - 1240 409 TIP3 OH2 26.5677431537 19.6327681309 14.2121480735 SOLV 408 0.0000000000 - 1241 409 TIP3 H1 26.3950316390 20.5857660150 14.0611822218 SOLV 408 0.0000000000 - 1242 409 TIP3 H2 25.7695767942 19.2375687898 13.8029197229 SOLV 408 0.0000000000 - 1243 410 TIP3 OH2 21.4969848318 22.5585012015 18.0211183191 SOLV 409 0.0000000000 - 1244 410 TIP3 H1 21.5859852519 21.7856154027 17.4314161545 SOLV 409 0.0000000000 - 1245 410 TIP3 H2 21.7144912179 22.1517977428 18.8870131151 SOLV 409 0.0000000000 - 1246 411 TIP3 OH2 26.2189191646 19.1399438268 16.9537656997 SOLV 410 0.0000000000 - 1247 411 TIP3 H1 27.0586951667 18.6972922985 17.1752374361 SOLV 410 0.0000000000 - 1248 411 TIP3 H2 26.3337192881 19.2944316581 15.9948966323 SOLV 410 0.0000000000 - 1249 412 TIP3 OH2 19.4007702107 23.7479078846 16.6185927666 SOLV 411 0.0000000000 - 1250 412 TIP3 H1 20.1841186025 23.4551855003 17.1300010703 SOLV 411 0.0000000000 - 1251 412 TIP3 H2 18.8497490793 22.9351397943 16.6639168490 SOLV 411 0.0000000000 - 1252 413 TIP3 OH2 20.2886086002 22.2213420680 10.0258042114 SOLV 412 0.0000000000 - 1253 413 TIP3 H1 20.6823139378 21.3248819583 9.9462246148 SOLV 412 0.0000000000 - 1254 413 TIP3 H2 21.0954404850 22.7465608682 10.1993375047 SOLV 412 0.0000000000 - 1255 414 TIP3 OH2 18.5671425500 25.5989291215 10.7754109264 SOLV 413 0.0000000000 - 1256 414 TIP3 H1 19.4475482614 25.5762639114 10.3582533933 SOLV 413 0.0000000000 - 1257 414 TIP3 H2 18.6958607271 26.3482263073 11.4069454563 SOLV 413 0.0000000000 - 1258 415 TIP3 OH2 19.2242786058 21.3056966603 4.6799482000 SOLV 414 0.0000000000 - 1259 415 TIP3 H1 18.2666990726 21.4157135132 4.8281814258 SOLV 414 0.0000000000 - 1260 415 TIP3 H2 19.4245548188 22.1013784070 4.1442353748 SOLV 414 0.0000000000 - 1261 416 TIP3 OH2 19.0870263951 19.6298034125 13.0756788397 SOLV 415 0.0000000000 - 1262 416 TIP3 H1 18.4299997358 19.6405206867 13.7946756004 SOLV 415 0.0000000000 - 1263 416 TIP3 H2 18.8002523836 20.4130980414 12.5578485530 SOLV 415 0.0000000000 - 1264 417 TIP3 OH2 21.6274835864 19.4628381166 6.8211955789 SOLV 416 0.0000000000 - 1265 417 TIP3 H1 20.6893391723 19.1939245319 6.6932943516 SOLV 416 0.0000000000 - 1266 417 TIP3 H2 22.0721591679 18.5957737758 6.7039322772 SOLV 416 0.0000000000 - 1267 418 TIP3 OH2 20.2600661897 19.3999371447 2.9514763015 SOLV 417 0.0000000000 - 1268 418 TIP3 H1 20.9635071421 19.9760531473 2.5702477395 SOLV 417 0.0000000000 - 1269 418 TIP3 H2 19.8740195896 20.0123652017 3.6173510130 SOLV 417 0.0000000000 - 1270 419 TIP3 OH2 25.8972282410 19.5516518674 7.1458341359 SOLV 418 0.0000000000 - 1271 419 TIP3 H1 26.2254749461 20.3936733999 6.7992877443 SOLV 418 0.0000000000 - 1272 419 TIP3 H2 25.8677856746 19.7218874734 8.0925182374 SOLV 418 0.0000000000 - 1273 420 TIP3 OH2 22.3120096344 20.8334812843 1.8558319282 SOLV 419 0.0000000000 - 1274 420 TIP3 H1 22.5644533517 20.5842730075 0.9567014306 SOLV 419 0.0000000000 - 1275 420 TIP3 H2 23.1120825869 21.2696159816 2.2011551871 SOLV 419 0.0000000000 - 1276 421 TIP3 OH2 21.6684314445 20.3059758464 16.2890157989 SOLV 420 0.0000000000 - 1277 421 TIP3 H1 21.1304996912 19.5779105823 16.6711110244 SOLV 420 0.0000000000 - 1278 421 TIP3 H2 22.5254509881 20.0969603498 16.7204090419 SOLV 420 0.0000000000 - 1279 422 TIP3 OH2 23.7105525437 19.4725294677 18.0123819001 SOLV 421 0.0000000000 - 1280 422 TIP3 H1 24.6130719549 19.4484001499 17.6190313414 SOLV 421 0.0000000000 - 1281 422 TIP3 H2 23.6854699337 18.5799174644 18.3976012304 SOLV 421 0.0000000000 - 1282 423 TIP3 OH2 12.4137833013 10.1978385002 25.4627919532 SOLV 422 0.0000000000 - 1283 423 TIP3 H1 12.2007160374 11.1460951230 25.3077733309 SOLV 422 0.0000000000 - 1284 423 TIP3 H2 11.6887389649 9.7914031993 24.9408165422 SOLV 422 0.0000000000 - 1285 424 TIP3 OH2 0.3823919543 6.5665550612 24.7337077758 SOLV 423 0.0000000000 - 1286 424 TIP3 H1 0.9466441156 7.3044781822 25.0834020688 SOLV 423 0.0000000000 - 1287 424 TIP3 H2 -0.4194532853 6.6915072171 25.2718700938 SOLV 423 0.0000000000 - 1288 425 TIP3 OH2 1.5390627722 8.7436429871 25.9493065397 SOLV 424 0.0000000000 - 1289 425 TIP3 H1 1.5686896522 8.9169919080 26.9099198101 SOLV 424 0.0000000000 - 1290 425 TIP3 H2 1.0891393796 9.5264825523 25.6150996258 SOLV 424 0.0000000000 - 1291 426 TIP3 OH2 13.4226193803 4.1606977585 25.4558698834 SOLV 425 0.0000000000 - 1292 426 TIP3 H1 13.3305225785 4.0474747465 26.4130189335 SOLV 425 0.0000000000 - 1293 426 TIP3 H2 14.3231503997 4.5048650678 25.3983065301 SOLV 425 0.0000000000 - 1294 427 TIP3 OH2 11.9010221649 12.6720460447 24.4160116417 SOLV 426 0.0000000000 - 1295 427 TIP3 H1 11.6649682684 12.6781765912 23.4662087713 SOLV 426 0.0000000000 - 1296 427 TIP3 H2 11.4094295829 13.4606533540 24.7241184862 SOLV 426 0.0000000000 - 1297 428 TIP3 OH2 1.6316806462 12.7643676820 23.1774096941 SOLV 427 0.0000000000 - 1298 428 TIP3 H1 1.4574969276 13.1461218793 22.2977162460 SOLV 427 0.0000000000 - 1299 428 TIP3 H2 1.7850931261 13.5580854532 23.7283120609 SOLV 427 0.0000000000 - 1300 429 TIP3 OH2 13.3965055451 16.2029296664 25.4028450664 SOLV 428 0.0000000000 - 1301 429 TIP3 H1 13.7469240853 15.2886055280 25.5049209027 SOLV 428 0.0000000000 - 1302 429 TIP3 H2 13.9687357406 16.6774924174 26.0343703576 SOLV 428 0.0000000000 - 1303 430 TIP3 OH2 14.2641592926 13.6307513238 25.5638389763 SOLV 429 0.0000000000 - 1304 430 TIP3 H1 13.4910596309 13.1591509839 25.1977513345 SOLV 429 0.0000000000 - 1305 430 TIP3 H2 14.4193901897 13.1503376714 26.4045663337 SOLV 429 0.0000000000 - 1306 431 TIP3 OH2 10.7298843920 9.2730006921 23.5183485386 SOLV 430 0.0000000000 - 1307 431 TIP3 H1 10.0317531433 9.9140672362 23.2586403314 SOLV 430 0.0000000000 - 1308 431 TIP3 H2 11.3167596686 9.2959825382 22.7430418176 SOLV 430 0.0000000000 - 1309 432 TIP3 OH2 10.7157311682 8.0165677678 20.0947109409 SOLV 431 0.0000000000 - 1310 432 TIP3 H1 11.3525228746 8.2381696354 20.7998337460 SOLV 431 0.0000000000 - 1311 432 TIP3 H2 11.2694449495 7.4407713874 19.5249902341 SOLV 431 0.0000000000 - 1312 433 TIP3 OH2 14.4874403703 9.4411856977 23.8404642712 SOLV 432 0.0000000000 - 1313 433 TIP3 H1 13.8071867755 9.7383226169 24.4843100703 SOLV 432 0.0000000000 - 1314 433 TIP3 H2 15.1779101235 9.0965610587 24.4289100636 SOLV 432 0.0000000000 - 1315 434 TIP3 OH2 5.8659458838 9.5358376726 25.7262090871 SOLV 433 0.0000000000 - 1316 434 TIP3 H1 5.5128513524 9.4375147751 24.8155518886 SOLV 433 0.0000000000 - 1317 434 TIP3 H2 5.9419054085 8.6009445439 25.9812106560 SOLV 433 0.0000000000 - 1318 435 TIP3 OH2 12.8804059184 8.7898831328 21.6875792801 SOLV 434 0.0000000000 - 1319 435 TIP3 H1 13.5235730383 9.1386380245 22.3444322841 SOLV 434 0.0000000000 - 1320 435 TIP3 H2 13.3765122662 8.9173669025 20.8483332116 SOLV 434 0.0000000000 - 1321 436 TIP3 OH2 10.8601625577 15.1515926467 25.0691662542 SOLV 435 0.0000000000 - 1322 436 TIP3 H1 11.6929306524 15.6668184000 25.1163719320 SOLV 435 0.0000000000 - 1323 436 TIP3 H2 10.4293664081 15.5135301311 24.2745179577 SOLV 435 0.0000000000 - 1324 437 TIP3 OH2 17.0965084877 0.7254923209 22.3459824159 SOLV 436 0.0000000000 - 1325 437 TIP3 H1 16.1514172394 0.9148900016 22.5231628266 SOLV 436 0.0000000000 - 1326 437 TIP3 H2 17.2801916333 1.3418325364 21.6035246990 SOLV 436 0.0000000000 - 1327 438 TIP3 OH2 4.9105935454 8.9909403954 23.2028191393 SOLV 437 0.0000000000 - 1328 438 TIP3 H1 4.2014776431 9.5914988985 22.8791933809 SOLV 437 0.0000000000 - 1329 438 TIP3 H2 4.5228347936 8.1178238069 23.0551447450 SOLV 437 0.0000000000 - 1330 439 TIP3 OH2 17.7744789731 14.7151544484 20.2867159750 SOLV 438 0.0000000000 - 1331 439 TIP3 H1 17.9816301193 15.6762903919 20.3253432548 SOLV 438 0.0000000000 - 1332 439 TIP3 H2 18.6800224183 14.3404496673 20.2671317869 SOLV 438 0.0000000000 - 1333 440 TIP3 OH2 10.3278204433 17.9452743211 23.6070243550 SOLV 439 0.0000000000 - 1334 440 TIP3 H1 9.8076384328 17.9842723518 22.7927918213 SOLV 439 0.0000000000 - 1335 440 TIP3 H2 9.9236033991 18.6536988963 24.1356531864 SOLV 439 0.0000000000 - 1336 441 TIP3 OH2 3.6361978046 17.1261772597 25.7005213793 SOLV 440 0.0000000000 - 1337 441 TIP3 H1 3.5748479620 17.0179107657 26.6785905196 SOLV 440 0.0000000000 - 1338 441 TIP3 H2 3.0912461266 16.3733939180 25.4043083143 SOLV 440 0.0000000000 - 1339 442 TIP3 OH2 13.1185613356 17.7149674270 20.4340771200 SOLV 441 0.0000000000 - 1340 442 TIP3 H1 13.6843272819 16.9593607755 20.1628553618 SOLV 441 0.0000000000 - 1341 442 TIP3 H2 13.1854383944 17.6500011901 21.4147254422 SOLV 441 0.0000000000 - 1342 443 TIP3 OH2 12.9729895110 17.5531903106 23.1222785240 SOLV 442 0.0000000000 - 1343 443 TIP3 H1 12.0156286581 17.6832512897 23.3146365140 SOLV 442 0.0000000000 - 1344 443 TIP3 H2 13.2238924320 17.0204558003 23.9107094896 SOLV 442 0.0000000000 - 1345 444 TIP3 OH2 14.2156793027 8.8059163507 19.2471791687 SOLV 443 0.0000000000 - 1346 444 TIP3 H1 14.0298651728 9.2062185085 18.3754749005 SOLV 443 0.0000000000 - 1347 444 TIP3 H2 15.1166527052 9.1556321645 19.4134133299 SOLV 443 0.0000000000 - 1348 445 TIP3 OH2 9.8060229025 3.1327996010 20.5549572996 SOLV 444 0.0000000000 - 1349 445 TIP3 H1 9.1910132278 2.9800213871 21.3022975611 SOLV 444 0.0000000000 - 1350 445 TIP3 H2 9.4161868704 2.5655817771 19.8684033772 SOLV 444 0.0000000000 - 1351 446 TIP3 OH2 5.8344276087 6.5592073397 25.9261439239 SOLV 445 0.0000000000 - 1352 446 TIP3 H1 4.8790930125 6.3528410563 25.9328977651 SOLV 445 0.0000000000 - 1353 446 TIP3 H2 6.0288430198 6.3319197092 24.9902874447 SOLV 445 0.0000000000 - 1354 447 TIP3 OH2 10.7914358623 6.6580676873 24.4425381007 SOLV 446 0.0000000000 - 1355 447 TIP3 H1 10.6847263010 7.5979422646 24.1897542055 SOLV 446 0.0000000000 - 1356 447 TIP3 H2 11.5725300663 6.4067214730 23.9144817016 SOLV 446 0.0000000000 - 1357 448 TIP3 OH2 6.8860311634 3.9350511119 19.2621381058 SOLV 447 0.0000000000 - 1358 448 TIP3 H1 6.5095895214 3.7313812450 20.1434799461 SOLV 447 0.0000000000 - 1359 448 TIP3 H2 6.2442472242 4.6139275649 18.9644144864 SOLV 447 0.0000000000 - 1360 449 TIP3 OH2 0.7668962535 2.9892816339 25.8134242395 SOLV 448 0.0000000000 - 1361 449 TIP3 H1 0.5680756286 3.9084025231 26.0199547217 SOLV 448 0.0000000000 - 1362 449 TIP3 H2 1.7073051214 2.9192789646 26.0776298639 SOLV 448 0.0000000000 - 1363 450 TIP3 OH2 1.5156526121 4.6150022731 22.2268074722 SOLV 449 0.0000000000 - 1364 450 TIP3 H1 1.9430280254 4.8981970834 21.3910452202 SOLV 449 0.0000000000 - 1365 450 TIP3 H2 0.9699898677 5.3856735534 22.3971125299 SOLV 449 0.0000000000 - 1366 451 TIP3 OH2 3.2555209255 5.5821980864 25.5087704209 SOLV 450 0.0000000000 - 1367 451 TIP3 H1 2.6249575235 5.6700278719 24.7736245574 SOLV 450 0.0000000000 - 1368 451 TIP3 H2 3.5201181072 4.6458515169 25.4663949326 SOLV 450 0.0000000000 - 1369 452 TIP3 OH2 6.1717129532 5.7059027176 23.3049432448 SOLV 451 0.0000000000 - 1370 452 TIP3 H1 7.1222767916 5.5263732645 23.4587367857 SOLV 451 0.0000000000 - 1371 452 TIP3 H2 6.1658973709 6.0909506596 22.3966513356 SOLV 451 0.0000000000 - 1372 453 TIP3 OH2 6.0067544788 6.6527609019 20.7547619614 SOLV 452 0.0000000000 - 1373 453 TIP3 H1 5.5165538215 6.4201443600 19.9414180615 SOLV 452 0.0000000000 - 1374 453 TIP3 H2 6.7320691359 7.1973887479 20.3821856684 SOLV 452 0.0000000000 - 1375 454 TIP3 OH2 3.9871321498 2.8494477855 25.7390991635 SOLV 453 0.0000000000 - 1376 454 TIP3 H1 3.5657629070 2.0472144673 25.3502126276 SOLV 453 0.0000000000 - 1377 454 TIP3 H2 4.8909790603 2.7458022823 25.4088617533 SOLV 453 0.0000000000 - 1378 455 TIP3 OH2 8.8186564114 11.1425153476 22.7655194682 SOLV 454 0.0000000000 - 1379 455 TIP3 H1 8.0382195953 10.8669445653 22.2391404123 SOLV 454 0.0000000000 - 1380 455 TIP3 H2 8.3801114613 11.4158914228 23.6079503820 SOLV 454 0.0000000000 - 1381 456 TIP3 OH2 12.3107519606 4.0065342766 21.1122786773 SOLV 455 0.0000000000 - 1382 456 TIP3 H1 11.3429279839 3.9049418022 20.9409119467 SOLV 455 0.0000000000 - 1383 456 TIP3 H2 12.3747650403 4.8766353456 21.5556080688 SOLV 455 0.0000000000 - 1384 457 TIP3 OH2 12.9969189035 6.1925043285 22.7100647442 SOLV 456 0.0000000000 - 1385 457 TIP3 H1 13.8864460190 6.0464863276 23.0858505744 SOLV 456 0.0000000000 - 1386 457 TIP3 H2 13.0786152141 7.0884106062 22.3304544292 SOLV 456 0.0000000000 - 1387 458 TIP3 OH2 10.7747405827 12.7933735666 21.8502361292 SOLV 457 0.0000000000 - 1388 458 TIP3 H1 10.3781378735 13.6881810658 21.9617789825 SOLV 457 0.0000000000 - 1389 458 TIP3 H2 10.0246787836 12.2172761112 22.1173450209 SOLV 457 0.0000000000 - 1390 459 TIP3 OH2 17.7278991964 6.6350915142 22.2653644598 SOLV 458 0.0000000000 - 1391 459 TIP3 H1 17.2932043195 6.4429806973 21.3966821541 SOLV 458 0.0000000000 - 1392 459 TIP3 H2 17.9835160470 7.5674102786 22.0854584394 SOLV 458 0.0000000000 - 1393 460 TIP3 OH2 16.6326184641 15.0389660590 22.8811942530 SOLV 459 0.0000000000 - 1394 460 TIP3 H1 16.0029475921 14.3593163128 23.1601629424 SOLV 459 0.0000000000 - 1395 460 TIP3 H2 16.8982374047 14.7360169493 21.9951265864 SOLV 459 0.0000000000 - 1396 461 TIP3 OH2 6.0106217605 14.1924689019 24.9873261660 SOLV 460 0.0000000000 - 1397 461 TIP3 H1 6.2801458530 15.1330742406 24.9270533836 SOLV 460 0.0000000000 - 1398 461 TIP3 H2 5.0585487568 14.2836093060 25.0898424278 SOLV 460 0.0000000000 - 1399 462 TIP3 OH2 1.5567449750 8.9609917199 20.5993697411 SOLV 461 0.0000000000 - 1400 462 TIP3 H1 2.1211634195 9.5424038401 21.1602379205 SOLV 461 0.0000000000 - 1401 462 TIP3 H2 0.6720814565 9.3153352354 20.7965340877 SOLV 461 0.0000000000 - 1402 463 TIP3 OH2 7.4046828561 11.8666716149 24.9386049935 SOLV 462 0.0000000000 - 1403 463 TIP3 H1 6.8425336263 12.6704301456 24.9821306155 SOLV 462 0.0000000000 - 1404 463 TIP3 H2 6.8543344828 11.1895607144 25.3754527286 SOLV 462 0.0000000000 - 1405 464 TIP3 OH2 6.2052431575 16.9398555264 24.7170996308 SOLV 463 0.0000000000 - 1406 464 TIP3 H1 5.2883547904 17.1190631713 25.0152665479 SOLV 463 0.0000000000 - 1407 464 TIP3 H2 6.6803642947 17.6910328183 25.1410250540 SOLV 463 0.0000000000 - 1408 465 TIP3 OH2 14.2237505471 13.2523277766 20.5316599894 SOLV 464 0.0000000000 - 1409 465 TIP3 H1 14.3826667929 12.6762668537 21.3179855703 SOLV 464 0.0000000000 - 1410 465 TIP3 H2 13.3498815569 12.9413399448 20.2090337383 SOLV 464 0.0000000000 - 1411 466 TIP3 OH2 18.3273170589 17.3866351089 20.4997238142 SOLV 465 0.0000000000 - 1412 466 TIP3 H1 18.6106833855 18.0897563023 19.8905536819 SOLV 465 0.0000000000 - 1413 466 TIP3 H2 17.6513483570 17.8682411443 21.0290657333 SOLV 465 0.0000000000 - 1414 467 TIP3 OH2 15.2152884494 11.7111454396 22.4792400786 SOLV 466 0.0000000000 - 1415 467 TIP3 H1 14.8884188388 10.9626018620 23.0099343662 SOLV 466 0.0000000000 - 1416 467 TIP3 H2 16.1780988370 11.6248918702 22.6418531437 SOLV 466 0.0000000000 - 1417 468 TIP3 OH2 7.9651846371 14.1771690584 19.1050669146 SOLV 467 0.0000000000 - 1418 468 TIP3 H1 8.0480577444 13.2898692478 18.6959257016 SOLV 467 0.0000000000 - 1419 468 TIP3 H2 7.5757649089 13.9448953949 19.9731788999 SOLV 467 0.0000000000 - 1420 469 TIP3 OH2 6.6858464150 13.8177296983 21.5480131916 SOLV 468 0.0000000000 - 1421 469 TIP3 H1 7.0440839176 13.4249544017 22.3542977549 SOLV 468 0.0000000000 - 1422 469 TIP3 H2 6.7581528740 14.7783277452 21.7584474795 SOLV 468 0.0000000000 - 1423 470 TIP3 OH2 3.0651962055 10.7075407908 22.0943661369 SOLV 469 0.0000000000 - 1424 470 TIP3 H1 2.5175832530 11.2959813282 22.6617126636 SOLV 469 0.0000000000 - 1425 470 TIP3 H2 3.5552358785 11.3988237176 21.5989809161 SOLV 469 0.0000000000 - 1426 471 TIP3 OH2 12.2974117168 2.6630042199 23.4994524167 SOLV 470 0.0000000000 - 1427 471 TIP3 H1 12.3281392035 3.1582351371 22.6529944838 SOLV 470 0.0000000000 - 1428 471 TIP3 H2 12.6433655571 3.3285356018 24.1413659605 SOLV 470 0.0000000000 - 1429 472 TIP3 OH2 9.7269713438 15.2863545539 22.2324814329 SOLV 471 0.0000000000 - 1430 472 TIP3 H1 8.7967417589 15.5872859007 22.2893928386 SOLV 471 0.0000000000 - 1431 472 TIP3 H2 10.1063196391 16.0183035863 21.7103331993 SOLV 471 0.0000000000 - 1432 473 TIP3 OH2 8.6296481091 4.9805379667 24.4128790396 SOLV 472 0.0000000000 - 1433 473 TIP3 H1 9.4148409358 5.5770228031 24.4414900314 SOLV 472 0.0000000000 - 1434 473 TIP3 H2 8.5039935683 4.7649473261 25.3523211004 SOLV 472 0.0000000000 - 1435 474 TIP3 OH2 10.2011298861 1.7817759849 25.0098523545 SOLV 473 0.0000000000 - 1436 474 TIP3 H1 10.3949190451 2.3862992585 25.7347097911 SOLV 473 0.0000000000 - 1437 474 TIP3 H2 10.8609701341 2.0616431760 24.3382704454 SOLV 473 0.0000000000 - 1438 475 TIP3 OH2 7.1981359863 16.3925787606 22.2429890906 SOLV 474 0.0000000000 - 1439 475 TIP3 H1 7.3252118032 17.2806312395 21.8434966666 SOLV 474 0.0000000000 - 1440 475 TIP3 H2 6.7943952286 16.6413830417 23.1064865931 SOLV 474 0.0000000000 - 1441 476 TIP3 OH2 5.6668323475 3.3505865467 21.6729592166 SOLV 475 0.0000000000 - 1442 476 TIP3 H1 5.4922822199 4.1046458681 22.2646009330 SOLV 475 0.0000000000 - 1443 476 TIP3 H2 6.5167180610 3.0284669224 22.0483572652 SOLV 475 0.0000000000 - 1444 477 TIP3 OH2 4.2305853628 12.8019943602 20.7000931568 SOLV 476 0.0000000000 - 1445 477 TIP3 H1 5.0088540504 13.2834156814 21.0535429118 SOLV 476 0.0000000000 - 1446 477 TIP3 H2 4.6653700390 12.2997714648 19.9786634766 SOLV 476 0.0000000000 - 1447 478 TIP3 OH2 1.9827463965 6.2574230926 20.1038845748 SOLV 477 0.0000000000 - 1448 478 TIP3 H1 1.8341277504 7.2001245908 20.3028366274 SOLV 477 0.0000000000 - 1449 478 TIP3 H2 1.6495112829 6.1697581429 19.2030266899 SOLV 477 0.0000000000 - 1450 479 TIP3 OH2 1.8811064913 15.1774275734 24.6322813440 SOLV 478 0.0000000000 - 1451 479 TIP3 H1 1.0577682050 15.1839535367 25.1543889092 SOLV 478 0.0000000000 - 1452 479 TIP3 H2 1.7119989451 15.8618939898 23.9531552884 SOLV 478 0.0000000000 - 1453 480 TIP3 OH2 9.8827052092 16.0464325395 18.3406323887 SOLV 479 0.0000000000 - 1454 480 TIP3 H1 9.2728959048 15.3165863020 18.5926585055 SOLV 479 0.0000000000 - 1455 480 TIP3 H2 10.7093703270 15.5645925945 18.1121197288 SOLV 479 0.0000000000 - 1456 481 TIP3 OH2 14.5926349674 15.6635117553 19.4779515794 SOLV 480 0.0000000000 - 1457 481 TIP3 H1 14.4360671134 14.8180048825 19.9622338124 SOLV 480 0.0000000000 - 1458 481 TIP3 H2 15.5569923685 15.6391306277 19.3834276401 SOLV 480 0.0000000000 - 1459 482 TIP3 OH2 5.5712597626 11.1545901647 19.0029293499 SOLV 481 0.0000000000 - 1460 482 TIP3 H1 5.8854664501 10.7181791498 19.8217555609 SOLV 481 0.0000000000 - 1461 482 TIP3 H2 6.4357400149 11.3369522899 18.5764169026 SOLV 481 0.0000000000 - 1462 483 TIP3 OH2 11.8680288134 12.7184182983 19.3315173935 SOLV 482 0.0000000000 - 1463 483 TIP3 H1 11.3638371443 12.7033619175 20.1742174656 SOLV 482 0.0000000000 - 1464 483 TIP3 H2 11.6242719656 11.8418800418 18.9529656333 SOLV 482 0.0000000000 - 1465 484 TIP3 OH2 6.6782363786 10.0886090883 21.3720154351 SOLV 483 0.0000000000 - 1466 484 TIP3 H1 6.1502503298 9.6018393754 22.0389815409 SOLV 483 0.0000000000 - 1467 484 TIP3 H2 7.1407666891 9.3608749889 20.9035129441 SOLV 483 0.0000000000 - 1468 485 TIP3 OH2 8.0037517559 8.2627404660 19.8141595126 SOLV 484 0.0000000000 - 1469 485 TIP3 H1 8.0447545235 8.5475783827 18.8771124022 SOLV 484 0.0000000000 - 1470 485 TIP3 H2 8.9619531679 8.1358773562 19.9964437448 SOLV 484 0.0000000000 - 1471 486 TIP3 OH2 16.6941882630 9.9847822150 19.2822972340 SOLV 485 0.0000000000 - 1472 486 TIP3 H1 16.8197933362 9.8627429063 18.3208129517 SOLV 485 0.0000000000 - 1473 486 TIP3 H2 16.6130539737 10.9669354335 19.3072881981 SOLV 485 0.0000000000 - 1474 487 TIP3 OH2 8.1042753181 18.8109256477 21.2746376261 SOLV 486 0.0000000000 - 1475 487 TIP3 H1 8.9382747860 18.4208643410 20.9454458186 SOLV 486 0.0000000000 - 1476 487 TIP3 H2 7.9432903495 19.4741712482 20.5741391120 SOLV 486 0.0000000000 - 1477 488 TIP3 OH2 1.5192179153 13.1974815926 20.3584679331 SOLV 487 0.0000000000 - 1478 488 TIP3 H1 2.4896391610 13.2480139476 20.4880236835 SOLV 487 0.0000000000 - 1479 488 TIP3 H2 1.4845577234 12.4892321921 19.6827621570 SOLV 487 0.0000000000 - 1480 489 TIP3 OH2 17.8250060614 11.1825857723 23.0832039279 SOLV 488 0.0000000000 - 1481 489 TIP3 H1 18.5799582694 11.7960387617 23.1955923819 SOLV 488 0.0000000000 - 1482 489 TIP3 H2 17.9155476027 10.5878470362 23.8641267577 SOLV 488 0.0000000000 - 1483 490 TIP3 OH2 17.9933276593 9.2539570764 24.9817179196 SOLV 489 0.0000000000 - 1484 490 TIP3 H1 17.3126897715 8.7260141076 25.4425936130 SOLV 489 0.0000000000 - 1485 490 TIP3 H2 18.7849426212 9.1184589357 25.5406968070 SOLV 489 0.0000000000 - 1486 491 TIP3 OH2 18.3281769036 9.1450061529 21.3304999451 SOLV 490 0.0000000000 - 1487 491 TIP3 H1 17.7356184288 9.3714563569 20.5782824942 SOLV 490 0.0000000000 - 1488 491 TIP3 H2 18.1197655428 9.8857419681 21.9411052159 SOLV 490 0.0000000000 - 1489 492 TIP3 OH2 16.6541898573 6.2133667797 19.7967670109 SOLV 491 0.0000000000 - 1490 492 TIP3 H1 16.4665472903 6.7069017331 18.9879258687 SOLV 491 0.0000000000 - 1491 492 TIP3 H2 16.3294012158 5.3269259928 19.5224695318 SOLV 491 0.0000000000 - 1492 493 TIP3 OH2 15.8253109311 7.7931353785 25.9335806785 SOLV 492 0.0000000000 - 1493 493 TIP3 H1 15.5844262875 7.0750870557 25.3064715024 SOLV 492 0.0000000000 - 1494 493 TIP3 H2 14.9902427247 7.9955375668 26.3881257558 SOLV 492 0.0000000000 - 1495 494 TIP3 OH2 15.7207432745 3.7983786551 18.9478844255 SOLV 493 0.0000000000 - 1496 494 TIP3 H1 16.3084347802 3.1755613360 19.4188264188 SOLV 493 0.0000000000 - 1497 494 TIP3 H2 14.8775563879 3.3095519052 18.8975820372 SOLV 493 0.0000000000 - 1498 495 TIP3 OH2 15.6535715057 5.8312582989 23.9497984154 SOLV 494 0.0000000000 - 1499 495 TIP3 H1 15.9455166230 4.8973170178 24.0517102339 SOLV 494 0.0000000000 - 1500 495 TIP3 H2 16.3590982373 6.1624977039 23.3550561413 SOLV 494 0.0000000000 - 1501 496 TIP3 OH2 16.3480717084 3.1552365748 24.2738958583 SOLV 495 0.0000000000 - 1502 496 TIP3 H1 16.6498949996 2.5709068166 24.9990493100 SOLV 495 0.0000000000 - 1503 496 TIP3 H2 15.7163791470 2.5711154685 23.8216880093 SOLV 495 0.0000000000 - 1504 497 TIP3 OH2 17.7609906607 2.4786695333 20.3791444617 SOLV 496 0.0000000000 - 1505 497 TIP3 H1 18.4126716607 2.0512454551 19.7849775079 SOLV 496 0.0000000000 - 1506 497 TIP3 H2 18.3055686733 3.1831478263 20.7878601633 SOLV 496 0.0000000000 - 1507 498 TIP3 OH2 0.1505934359 2.4095560439 22.9485120021 SOLV 497 0.0000000000 - 1508 498 TIP3 H1 0.3125739873 2.3271121929 23.9020893550 SOLV 497 0.0000000000 - 1509 498 TIP3 H2 0.7260525777 3.1804531468 22.7301912449 SOLV 497 0.0000000000 - 1510 499 TIP3 OH2 15.7934216249 17.5611565906 26.3663734720 SOLV 498 0.0000000000 - 1511 499 TIP3 H1 16.2426479879 17.4592482673 25.5051243244 SOLV 498 0.0000000000 - 1512 499 TIP3 H2 15.8953672130 18.5146621709 26.5170516628 SOLV 498 0.0000000000 - 1513 500 TIP3 OH2 17.5775143294 1.2472527511 25.9522590048 SOLV 499 0.0000000000 - 1514 500 TIP3 H1 18.1306458172 0.4553678887 25.9560552595 SOLV 499 0.0000000000 - 1515 500 TIP3 H2 18.2475199941 1.9364566389 26.1486453350 SOLV 499 0.0000000000 - 1516 501 TIP3 OH2 2.8328530689 0.5630151656 24.8803617253 SOLV 500 0.0000000000 - 1517 501 TIP3 H1 1.9442283061 0.2127002860 24.6947776226 SOLV 500 0.0000000000 - 1518 501 TIP3 H2 3.3312009864 -0.2673971251 24.9748906815 SOLV 500 0.0000000000 - 1519 502 TIP3 OH2 1.4001883473 0.8432482855 21.0058650305 SOLV 501 0.0000000000 - 1520 502 TIP3 H1 2.1487014383 1.4462079075 20.8415649779 SOLV 501 0.0000000000 - 1521 502 TIP3 H2 0.8946729780 1.3202592587 21.6919875883 SOLV 501 0.0000000000 - 1522 503 TIP3 OH2 7.4666386609 1.5485611478 25.0085140425 SOLV 502 0.0000000000 - 1523 503 TIP3 H1 8.4460805907 1.5536044005 25.0565865161 SOLV 502 0.0000000000 - 1524 503 TIP3 H2 7.2650866395 1.0081926697 25.7954077116 SOLV 502 0.0000000000 - 1525 504 TIP3 OH2 14.5388257078 1.1845547659 23.1647521672 SOLV 503 0.0000000000 - 1526 504 TIP3 H1 13.6963487559 1.6741295642 23.2590105843 SOLV 503 0.0000000000 - 1527 504 TIP3 H2 14.5327351199 0.6284926362 23.9816965264 SOLV 503 0.0000000000 - 1528 505 TIP3 OH2 1.6907623976 16.9880544705 22.5376895572 SOLV 504 0.0000000000 - 1529 505 TIP3 H1 0.7930551907 16.7192456446 22.2572933892 SOLV 504 0.0000000000 - 1530 505 TIP3 H2 1.7108411426 17.9176621421 22.2370827947 SOLV 504 0.0000000000 - 1531 506 TIP3 OH2 3.6800980378 2.2135384416 20.1468559472 SOLV 505 0.0000000000 - 1532 506 TIP3 H1 4.1537058067 1.4920569618 19.7023477775 SOLV 505 0.0000000000 - 1533 506 TIP3 H2 4.3632095358 2.5633258475 20.7641455422 SOLV 505 0.0000000000 - 1534 507 TIP3 OH2 8.1009615829 2.8536858544 22.7481448895 SOLV 506 0.0000000000 - 1535 507 TIP3 H1 7.8145326636 2.2407018011 23.4640940162 SOLV 506 0.0000000000 - 1536 507 TIP3 H2 8.4177845880 3.5993956804 23.3012052197 SOLV 506 0.0000000000 - 1537 508 TIP3 OH2 10.3866746123 17.4889601442 20.6031232348 SOLV 507 0.0000000000 - 1538 508 TIP3 H1 11.3405316634 17.6962585238 20.5043261109 SOLV 507 0.0000000000 - 1539 508 TIP3 H2 10.2005969838 17.0676027850 19.7340002905 SOLV 507 0.0000000000 - 1540 509 TIP3 OH2 17.3063439294 17.3910354013 24.0483839666 SOLV 508 0.0000000000 - 1541 509 TIP3 H1 17.0549181620 16.5217803277 23.6533013377 SOLV 508 0.0000000000 - 1542 509 TIP3 H2 17.1312535523 17.9833337431 23.2883062543 SOLV 508 0.0000000000 - 1543 510 TIP3 OH2 3.5776904705 17.3554784009 19.4952286735 SOLV 509 0.0000000000 - 1544 510 TIP3 H1 3.3471999940 17.1248997458 20.4062209370 SOLV 509 0.0000000000 - 1545 510 TIP3 H2 4.3523064364 16.7654866697 19.3322106636 SOLV 509 0.0000000000 - 1546 511 TIP3 OH2 19.8263002814 6.4579966530 24.4697042172 SOLV 510 0.0000000000 - 1547 511 TIP3 H1 19.7306121008 7.3127662605 24.9175249938 SOLV 510 0.0000000000 - 1548 511 TIP3 H2 19.1105773190 6.4935123098 23.8156316313 SOLV 510 0.0000000000 - 1549 512 TIP3 OH2 20.3432055926 8.8521464483 26.2694837712 SOLV 511 0.0000000000 - 1550 512 TIP3 H1 20.4742698893 8.6986131011 27.2283570536 SOLV 511 0.0000000000 - 1551 512 TIP3 H2 21.0903958181 9.4309199942 26.0770643761 SOLV 511 0.0000000000 - 1552 513 TIP3 OH2 20.0651219282 12.8631647536 22.9044275822 SOLV 512 0.0000000000 - 1553 513 TIP3 H1 20.0093542197 13.2317576646 21.9995309275 SOLV 512 0.0000000000 - 1554 513 TIP3 H2 20.3375618556 13.6488436221 23.4241444315 SOLV 512 0.0000000000 - 1555 514 TIP3 OH2 25.4641988461 9.2610154277 25.1585611074 SOLV 513 0.0000000000 - 1556 514 TIP3 H1 24.8721189469 9.3230540472 24.3806133234 SOLV 513 0.0000000000 - 1557 514 TIP3 H2 25.2324965645 8.3697692498 25.4767665220 SOLV 513 0.0000000000 - 1558 515 TIP3 OH2 23.6114474838 9.1289345907 23.1249581548 SOLV 514 0.0000000000 - 1559 515 TIP3 H1 23.0092217836 9.8689896844 22.8828012054 SOLV 514 0.0000000000 - 1560 515 TIP3 H2 23.0067881208 8.3791187700 23.0875087059 SOLV 514 0.0000000000 - 1561 516 TIP3 OH2 22.4764874562 17.0148165040 25.6631455215 SOLV 515 0.0000000000 - 1562 516 TIP3 H1 22.3587285038 16.9491640788 26.6382010772 SOLV 515 0.0000000000 - 1563 516 TIP3 H2 21.8670983667 16.3225193386 25.3464997287 SOLV 515 0.0000000000 - 1564 517 TIP3 OH2 24.6064091248 6.5829820892 25.3804935997 SOLV 516 0.0000000000 - 1565 517 TIP3 H1 23.6895858085 6.3344514423 25.6120890915 SOLV 516 0.0000000000 - 1566 517 TIP3 H2 24.7055072973 6.1527344842 24.5094417788 SOLV 516 0.0000000000 - 1567 518 TIP3 OH2 26.1386085307 4.2462847278 18.9040523489 SOLV 517 0.0000000000 - 1568 518 TIP3 H1 25.9094614773 3.7739392272 19.7210072019 SOLV 517 0.0000000000 - 1569 518 TIP3 H2 25.3098481549 4.7229657896 18.7138877704 SOLV 517 0.0000000000 - 1570 519 TIP3 OH2 19.5521036632 3.0402826367 26.4050544781 SOLV 518 0.0000000000 - 1571 519 TIP3 H1 20.0285568213 3.8221088182 26.7085018010 SOLV 518 0.0000000000 - 1572 519 TIP3 H2 19.8475547481 2.9467008343 25.4789383141 SOLV 518 0.0000000000 - 1573 520 TIP3 OH2 19.2506016896 4.4092062379 21.7353770771 SOLV 519 0.0000000000 - 1574 520 TIP3 H1 20.0230444636 4.8918052187 21.3694636567 SOLV 519 0.0000000000 - 1575 520 TIP3 H2 18.6815286939 5.1663154012 21.9845528218 SOLV 519 0.0000000000 - 1576 521 TIP3 OH2 22.0586439827 5.5944367597 25.8862377694 SOLV 520 0.0000000000 - 1577 521 TIP3 H1 21.2914408609 5.8016891792 25.3028029715 SOLV 520 0.0000000000 - 1578 521 TIP3 H2 22.2577597406 4.6576011547 25.6632557240 SOLV 520 0.0000000000 - 1579 522 TIP3 OH2 25.4403410206 5.7370407268 22.8436263331 SOLV 521 0.0000000000 - 1580 522 TIP3 H1 26.2166264737 6.1291311641 23.2882427710 SOLV 521 0.0000000000 - 1581 522 TIP3 H2 25.2587382945 6.3302581871 22.0884148029 SOLV 521 0.0000000000 - 1582 523 TIP3 OH2 24.2201789421 6.9559955070 20.5899913319 SOLV 522 0.0000000000 - 1583 523 TIP3 H1 23.3111767956 6.6989266331 20.8038821451 SOLV 522 0.0000000000 - 1584 523 TIP3 H2 24.2602009972 6.6019537972 19.6752962149 SOLV 522 0.0000000000 - 1585 524 TIP3 OH2 22.9573554055 3.0460012148 25.4339594233 SOLV 523 0.0000000000 - 1586 524 TIP3 H1 22.5097726912 2.1721801985 25.5350244779 SOLV 523 0.0000000000 - 1587 524 TIP3 H2 23.5781786951 2.8299515613 24.7286158593 SOLV 523 0.0000000000 - 1588 525 TIP3 OH2 24.7698820324 13.7729283817 24.6836501460 SOLV 524 0.0000000000 - 1589 525 TIP3 H1 25.3271554865 14.3582452947 25.2363177005 SOLV 524 0.0000000000 - 1590 525 TIP3 H2 24.2390857839 14.4097142216 24.1968503239 SOLV 524 0.0000000000 - 1591 526 TIP3 OH2 20.9195067177 8.7429593747 20.5551962716 SOLV 525 0.0000000000 - 1592 526 TIP3 H1 21.3273727614 9.4700535236 21.0695636232 SOLV 525 0.0000000000 - 1593 526 TIP3 H2 19.9825370656 8.8444630994 20.8414460890 SOLV 525 0.0000000000 - 1594 527 TIP3 OH2 26.0321994099 11.7982915450 26.1318902136 SOLV 526 0.0000000000 - 1595 527 TIP3 H1 25.5222594625 12.3341825223 25.4854488951 SOLV 526 0.0000000000 - 1596 527 TIP3 H2 25.9611586296 10.8963161197 25.7482651024 SOLV 526 0.0000000000 - 1597 528 TIP3 OH2 24.8778606397 17.2222744936 24.3557280460 SOLV 527 0.0000000000 - 1598 528 TIP3 H1 24.0062232442 17.1772541481 24.8037604147 SOLV 527 0.0000000000 - 1599 528 TIP3 H2 25.3402523502 17.8871252302 24.9134614191 SOLV 527 0.0000000000 - 1600 529 TIP3 OH2 26.7649828166 14.6990565027 18.7017629587 SOLV 528 0.0000000000 - 1601 529 TIP3 H1 26.3235927386 13.9568884080 18.2680758821 SOLV 528 0.0000000000 - 1602 529 TIP3 H2 27.1287218359 14.2748763969 19.5031261227 SOLV 528 0.0000000000 - 1603 530 TIP3 OH2 25.2323333177 13.8905076280 21.4420112946 SOLV 529 0.0000000000 - 1604 530 TIP3 H1 25.7368948505 13.4559807299 22.1395490666 SOLV 529 0.0000000000 - 1605 530 TIP3 H2 25.5254987069 14.8220776730 21.5495685906 SOLV 529 0.0000000000 - 1606 531 TIP3 OH2 21.8247025444 10.8887105263 22.1173178304 SOLV 530 0.0000000000 - 1607 531 TIP3 H1 21.1615278556 11.4600330506 22.5601224365 SOLV 530 0.0000000000 - 1608 531 TIP3 H2 22.2781075436 11.5658677216 21.5683202997 SOLV 530 0.0000000000 - 1609 532 TIP3 OH2 26.0450177652 16.4412789914 22.0383785788 SOLV 531 0.0000000000 - 1610 532 TIP3 H1 25.9094421128 17.2400707282 21.4825594813 SOLV 531 0.0000000000 - 1611 532 TIP3 H2 25.5965021832 16.7221986011 22.8726589214 SOLV 531 0.0000000000 - 1612 533 TIP3 OH2 25.0023929480 3.3110504301 21.4036775364 SOLV 532 0.0000000000 - 1613 533 TIP3 H1 25.0224516885 4.1440574312 21.9131226504 SOLV 532 0.0000000000 - 1614 533 TIP3 H2 25.6982707132 2.8088782470 21.8794272765 SOLV 532 0.0000000000 - 1615 534 TIP3 OH2 22.9397120435 12.7875350781 20.4737200783 SOLV 533 0.0000000000 - 1616 534 TIP3 H1 23.7168072896 13.2849768546 20.8270487018 SOLV 533 0.0000000000 - 1617 534 TIP3 H2 23.4014737428 12.2008673749 19.8366518629 SOLV 533 0.0000000000 - 1618 535 TIP3 OH2 21.1941887948 5.9982198510 20.5081672864 SOLV 534 0.0000000000 - 1619 535 TIP3 H1 21.0290803912 6.9619533064 20.4426611657 SOLV 534 0.0000000000 - 1620 535 TIP3 H2 21.2066176932 5.7051146047 19.5835211289 SOLV 534 0.0000000000 - 1621 536 TIP3 OH2 20.5817214911 15.2448600119 24.3666588062 SOLV 535 0.0000000000 - 1622 536 TIP3 H1 19.7082279610 15.4406904861 24.7147801101 SOLV 535 0.0000000000 - 1623 536 TIP3 H2 20.6403671070 15.9029443228 23.6340490408 SOLV 535 0.0000000000 - 1624 537 TIP3 OH2 24.2818726352 10.9831083119 18.9108261350 SOLV 536 0.0000000000 - 1625 537 TIP3 H1 24.6770644146 10.4654259368 19.6430737709 SOLV 536 0.0000000000 - 1626 537 TIP3 H2 24.9838738783 10.8698628436 18.2306366435 SOLV 536 0.0000000000 - 1627 538 TIP3 OH2 25.3884649392 9.4258503180 20.9522463304 SOLV 537 0.0000000000 - 1628 538 TIP3 H1 24.9320788710 9.5191998452 21.8099483554 SOLV 537 0.0000000000 - 1629 538 TIP3 H2 25.0918159928 8.5234868549 20.7133357988 SOLV 537 0.0000000000 - 1630 539 TIP3 OH2 26.2174635107 18.7530572757 20.5916568678 SOLV 538 0.0000000000 - 1631 539 TIP3 H1 27.0632436667 19.1146791911 20.9207155041 SOLV 538 0.0000000000 - 1632 539 TIP3 H2 26.2898332237 18.8857933489 19.6407728972 SOLV 538 0.0000000000 - 1633 540 TIP3 OH2 20.2995267334 13.5165020972 20.1619353527 SOLV 539 0.0000000000 - 1634 540 TIP3 H1 21.2658390908 13.3868861752 20.2880651858 SOLV 539 0.0000000000 - 1635 540 TIP3 H2 20.1296704817 12.8212493269 19.4859151466 SOLV 539 0.0000000000 - 1636 541 TIP3 OH2 19.1891743342 18.2271558985 25.8662090174 SOLV 540 0.0000000000 - 1637 541 TIP3 H1 18.6056731088 17.7753328998 25.2189285351 SOLV 540 0.0000000000 - 1638 541 TIP3 H2 18.9325130932 17.8241709582 26.7235179393 SOLV 540 0.0000000000 - 1639 542 TIP3 OH2 19.3166755788 2.4165087814 23.5919476757 SOLV 541 0.0000000000 - 1640 542 TIP3 H1 18.3628016373 2.2382391293 23.6570903086 SOLV 541 0.0000000000 - 1641 542 TIP3 H2 19.3129035699 3.1929073486 22.9873746747 SOLV 541 0.0000000000 - 1642 543 TIP3 OH2 21.8284786761 0.5964048329 25.6023669026 SOLV 542 0.0000000000 - 1643 543 TIP3 H1 20.9070727934 0.4226469993 25.3469019804 SOLV 542 0.0000000000 - 1644 543 TIP3 H2 22.1878593470 -0.3051301902 25.5193004747 SOLV 542 0.0000000000 - 1645 544 TIP3 OH2 20.7693859232 0.8801202504 21.7958692963 SOLV 543 0.0000000000 - 1646 544 TIP3 H1 21.3964557362 1.4440609116 21.3009223586 SOLV 543 0.0000000000 - 1647 544 TIP3 H2 20.3220971618 1.5299284703 22.3674382301 SOLV 543 0.0000000000 - 1648 545 TIP3 OH2 26.4710819568 0.6857083460 26.3549927795 SOLV 544 0.0000000000 - 1649 545 TIP3 H1 26.9150491597 1.5324800844 26.1305573120 SOLV 544 0.0000000000 - 1650 545 TIP3 H2 26.5208021642 0.6765444532 27.3164459059 SOLV 544 0.0000000000 - 1651 546 TIP3 OH2 20.4116597750 17.0118641687 22.3283390310 SOLV 545 0.0000000000 - 1652 546 TIP3 H1 19.6653554848 16.9972515952 21.7010519143 SOLV 545 0.0000000000 - 1653 546 TIP3 H2 20.6058402604 17.9753890832 22.3171488644 SOLV 545 0.0000000000 - 1654 547 TIP3 OH2 22.6514647606 2.2741939995 20.1987450428 SOLV 546 0.0000000000 - 1655 547 TIP3 H1 22.9951488887 1.6233321334 19.5561387933 SOLV 546 0.0000000000 - 1656 547 TIP3 H2 23.4751108018 2.5728099351 20.6435431045 SOLV 546 0.0000000000 - 1657 548 TIP3 OH2 22.0180551977 17.2135011216 19.5767290654 SOLV 547 0.0000000000 - 1658 548 TIP3 H1 21.9395601731 17.1764401826 20.5406659608 SOLV 547 0.0000000000 - 1659 548 TIP3 H2 22.9273002853 16.8779303871 19.4241545616 SOLV 547 0.0000000000 - 1660 549 TIP3 OH2 0.7108220068 25.6694952725 24.8943871248 SOLV 548 0.0000000000 - 1661 549 TIP3 H1 0.1077670816 26.2588782210 25.3920237115 SOLV 548 0.0000000000 - 1662 549 TIP3 H2 0.4384216906 24.7851938930 25.2166248107 SOLV 548 0.0000000000 - 1663 550 TIP3 OH2 13.6175350599 23.0059604072 25.3842619784 SOLV 549 0.0000000000 - 1664 550 TIP3 H1 14.0708771672 22.7905400662 26.2215922560 SOLV 549 0.0000000000 - 1665 550 TIP3 H2 14.2697966010 23.5810935272 24.9537966797 SOLV 549 0.0000000000 - 1666 551 TIP3 OH2 10.6918524930 26.2681850044 20.1766224043 SOLV 550 0.0000000000 - 1667 551 TIP3 H1 11.0598067693 26.2180366616 21.0640162204 SOLV 550 0.0000000000 - 1668 551 TIP3 H2 11.4065621059 25.8966034766 19.6244656925 SOLV 550 0.0000000000 - 1669 552 TIP3 OH2 16.5975852669 19.0053030397 21.8507371131 SOLV 551 0.0000000000 - 1670 552 TIP3 H1 15.7050560807 19.2413667562 22.1819954224 SOLV 551 0.0000000000 - 1671 552 TIP3 H2 16.8700779506 19.8706132222 21.4761257327 SOLV 551 0.0000000000 - 1672 553 TIP3 OH2 9.8610238106 22.1770867029 20.4059821765 SOLV 552 0.0000000000 - 1673 553 TIP3 H1 9.2540859802 22.1706040747 21.1732602033 SOLV 552 0.0000000000 - 1674 553 TIP3 H2 9.4087626818 21.5200971618 19.8420421165 SOLV 552 0.0000000000 - 1675 554 TIP3 OH2 6.1675814057 24.6832625932 25.9744252771 SOLV 553 0.0000000000 - 1676 554 TIP3 H1 5.2145351372 24.8739089341 26.0612526146 SOLV 553 0.0000000000 - 1677 554 TIP3 H2 6.2194613071 24.6083458897 24.9943068018 SOLV 553 0.0000000000 - 1678 555 TIP3 OH2 10.9030446229 25.7826848822 24.1215139589 SOLV 554 0.0000000000 - 1679 555 TIP3 H1 10.9101714954 26.6995148775 24.4346578909 SOLV 554 0.0000000000 - 1680 555 TIP3 H2 11.7862071152 25.6712482969 23.7244485534 SOLV 554 0.0000000000 - 1681 556 TIP3 OH2 6.8386450228 22.9068432669 19.2802269217 SOLV 555 0.0000000000 - 1682 556 TIP3 H1 6.4644174003 22.7510450070 20.1708423509 SOLV 555 0.0000000000 - 1683 556 TIP3 H2 6.2239834245 23.5859119636 18.9478519004 SOLV 555 0.0000000000 - 1684 557 TIP3 OH2 0.7504787561 23.0144932227 25.7912577450 SOLV 556 0.0000000000 - 1685 557 TIP3 H1 0.0612654269 22.7560161441 26.4410311184 SOLV 556 0.0000000000 - 1686 557 TIP3 H2 1.5311986387 23.0751766262 26.3514489246 SOLV 556 0.0000000000 - 1687 558 TIP3 OH2 1.2176580487 23.3806321435 21.5665281214 SOLV 557 0.0000000000 - 1688 558 TIP3 H1 2.0591603750 23.8492806519 21.4444884243 SOLV 557 0.0000000000 - 1689 558 TIP3 H2 0.7616371602 23.6990801993 20.7722854010 SOLV 557 0.0000000000 - 1690 559 TIP3 OH2 3.3509197557 24.8713284913 25.5990855431 SOLV 558 0.0000000000 - 1691 559 TIP3 H1 2.5048945183 24.9572617234 25.1158947741 SOLV 558 0.0000000000 - 1692 559 TIP3 H2 3.5054292888 23.9007786048 25.5433297804 SOLV 558 0.0000000000 - 1693 560 TIP3 OH2 6.2983926437 24.4702875001 23.2605827268 SOLV 559 0.0000000000 - 1694 560 TIP3 H1 7.2682679589 24.4799304156 23.2320423757 SOLV 559 0.0000000000 - 1695 560 TIP3 H2 6.0726271927 24.9292612571 22.4153533630 SOLV 559 0.0000000000 - 1696 561 TIP3 OH2 5.8660688003 25.3958852330 20.7620796418 SOLV 560 0.0000000000 - 1697 561 TIP3 H1 5.2919240359 25.2488697401 19.9923431142 SOLV 560 0.0000000000 - 1698 561 TIP3 H2 6.6525854602 25.8183035080 20.3454407407 SOLV 560 0.0000000000 - 1699 562 TIP3 OH2 3.8798078350 22.1922454773 25.5246896934 SOLV 561 0.0000000000 - 1700 562 TIP3 H1 3.4045434663 21.3400329095 25.3974131216 SOLV 561 0.0000000000 - 1701 562 TIP3 H2 4.7380506938 21.9751784349 25.1387894289 SOLV 561 0.0000000000 - 1702 563 TIP3 OH2 12.3292680978 22.8112996465 21.4020956139 SOLV 562 0.0000000000 - 1703 563 TIP3 H1 11.4256946588 22.7571027387 21.0128235225 SOLV 562 0.0000000000 - 1704 563 TIP3 H2 12.4373404720 23.7607773678 21.5860774215 SOLV 562 0.0000000000 - 1705 564 TIP3 OH2 13.2377342236 25.3339684877 22.5513989402 SOLV 563 0.0000000000 - 1706 564 TIP3 H1 13.9327039364 24.7718501514 22.9419664369 SOLV 563 0.0000000000 - 1707 564 TIP3 H2 13.7163155252 26.1654293762 22.4152122054 SOLV 563 0.0000000000 - 1708 565 TIP3 OH2 17.6620716081 25.1247882523 22.3022057580 SOLV 564 0.0000000000 - 1709 565 TIP3 H1 17.3268951989 24.9570734723 21.3826207340 SOLV 564 0.0000000000 - 1710 565 TIP3 H2 17.5120170628 26.0995931076 22.3219134964 SOLV 564 0.0000000000 - 1711 566 TIP3 OH2 12.0999227316 21.4180750981 23.7427516509 SOLV 565 0.0000000000 - 1712 566 TIP3 H1 12.1575096565 21.9061040567 22.8936739994 SOLV 565 0.0000000000 - 1713 566 TIP3 H2 12.5565103768 22.0358424960 24.3598513670 SOLV 565 0.0000000000 - 1714 567 TIP3 OH2 8.9756344126 23.9076220612 24.3886116532 SOLV 566 0.0000000000 - 1715 567 TIP3 H1 9.6998691209 24.5529873398 24.2037166700 SOLV 566 0.0000000000 - 1716 567 TIP3 H2 8.7601236606 24.1399258977 25.3003151340 SOLV 566 0.0000000000 - 1717 568 TIP3 OH2 9.6476326253 20.5712187304 24.6708818185 SOLV 567 0.0000000000 - 1718 568 TIP3 H1 9.5024092624 21.4229400450 25.1065469868 SOLV 567 0.0000000000 - 1719 568 TIP3 H2 10.5781236850 20.6872068305 24.3650815191 SOLV 567 0.0000000000 - 1720 569 TIP3 OH2 5.7216264367 22.1786975707 21.7135714473 SOLV 568 0.0000000000 - 1721 569 TIP3 H1 5.6233302414 22.9716212498 22.2736543064 SOLV 568 0.0000000000 - 1722 569 TIP3 H2 6.5958793610 21.8658356081 22.0363774815 SOLV 568 0.0000000000 - 1723 570 TIP3 OH2 2.1882112840 25.4404354400 20.0066727514 SOLV 569 0.0000000000 - 1724 570 TIP3 H1 1.9361338560 26.2800258242 20.4521540084 SOLV 569 0.0000000000 - 1725 570 TIP3 H2 1.7450569836 25.5501302394 19.1651279688 SOLV 569 0.0000000000 - 1726 571 TIP3 OH2 8.0007156048 26.5006312786 19.5470177347 SOLV 570 0.0000000000 - 1727 571 TIP3 H1 8.1616983009 27.3337876584 19.0554652958 SOLV 570 0.0000000000 - 1728 571 TIP3 H2 8.9146596420 26.3057245753 19.8323529535 SOLV 570 0.0000000000 - 1729 572 TIP3 OH2 16.8727407694 24.8333812230 19.7802957336 SOLV 571 0.0000000000 - 1730 572 TIP3 H1 17.3981205586 25.2679953083 19.0772167589 SOLV 571 0.0000000000 - 1731 572 TIP3 H2 16.4414077955 24.1053618322 19.2808517407 SOLV 571 0.0000000000 - 1732 573 TIP3 OH2 14.8289619187 26.4669752880 25.2097381874 SOLV 572 0.0000000000 - 1733 573 TIP3 H1 15.1415384571 25.6033085581 24.8838146148 SOLV 572 0.0000000000 - 1734 573 TIP3 H2 15.4705802231 26.6797172111 25.8904382494 SOLV 572 0.0000000000 - 1735 574 TIP3 OH2 15.8604116231 22.5535401545 18.6644536234 SOLV 573 0.0000000000 - 1736 574 TIP3 H1 16.2544818330 22.0132609967 19.3758331457 SOLV 573 0.0000000000 - 1737 574 TIP3 H2 14.9172932909 22.2973203766 18.6991551438 SOLV 573 0.0000000000 - 1738 575 TIP3 OH2 15.6538013724 24.1719263259 23.9092570446 SOLV 574 0.0000000000 - 1739 575 TIP3 H1 15.9123940869 23.2199154813 23.9051445166 SOLV 574 0.0000000000 - 1740 575 TIP3 H2 16.3860057922 24.5289897033 23.3605298818 SOLV 574 0.0000000000 - 1741 576 TIP3 OH2 16.3687938996 21.5481156189 23.8884330607 SOLV 575 0.0000000000 - 1742 576 TIP3 H1 16.5334657238 21.0096097089 24.6941530390 SOLV 575 0.0000000000 - 1743 576 TIP3 H2 15.6460124348 21.0182339036 23.4888268085 SOLV 575 0.0000000000 - 1744 577 TIP3 OH2 17.5021531712 21.2787395724 20.5735063911 SOLV 576 0.0000000000 - 1745 577 TIP3 H1 18.0203951280 20.7236014463 19.9561040704 SOLV 576 0.0000000000 - 1746 577 TIP3 H2 18.1522999863 21.9756545023 20.7975557692 SOLV 576 0.0000000000 - 1747 578 TIP3 OH2 0.4863662357 21.5096891327 23.3629301565 SOLV 577 0.0000000000 - 1748 578 TIP3 H1 0.6035632596 21.9377331588 24.2330147080 SOLV 577 0.0000000000 - 1749 578 TIP3 H2 0.7452925623 22.2460769511 22.7675333990 SOLV 577 0.0000000000 - 1750 579 TIP3 OH2 17.1904139871 20.1132477373 26.0251780435 SOLV 578 0.0000000000 - 1751 579 TIP3 H1 17.8532549596 19.4020249817 25.9342851707 SOLV 578 0.0000000000 - 1752 579 TIP3 H2 17.7839980679 20.8362700680 26.2915086022 SOLV 578 0.0000000000 - 1753 580 TIP3 OH2 2.8368773790 19.6856386047 25.1553821598 SOLV 579 0.0000000000 - 1754 580 TIP3 H1 2.3458544238 19.4706574713 24.3553518635 SOLV 579 0.0000000000 - 1755 580 TIP3 H2 3.1977150101 18.8017497014 25.3895763877 SOLV 579 0.0000000000 - 1756 581 TIP3 OH2 1.5943185435 19.6381202559 21.6840775661 SOLV 580 0.0000000000 - 1757 581 TIP3 H1 2.2948725690 20.1493573449 21.2209110838 SOLV 580 0.0000000000 - 1758 581 TIP3 H2 1.2179951733 20.3140750380 22.2890825955 SOLV 580 0.0000000000 - 1759 582 TIP3 OH2 7.4672603623 19.0743121551 25.8894930580 SOLV 581 0.0000000000 - 1760 582 TIP3 H1 8.2196479372 19.5881517591 25.5485951132 SOLV 581 0.0000000000 - 1761 582 TIP3 H2 7.4917956806 19.2590298655 26.8399050836 SOLV 581 0.0000000000 - 1762 583 TIP3 OH2 14.3083229638 19.9019906845 23.0551595864 SOLV 582 0.0000000000 - 1763 583 TIP3 H1 13.5202581298 20.4446279327 23.2630093545 SOLV 582 0.0000000000 - 1764 583 TIP3 H2 13.8979631837 19.0127619921 23.1396836903 SOLV 582 0.0000000000 - 1765 584 TIP3 OH2 3.6911603136 20.9381089269 20.2882657562 SOLV 583 0.0000000000 - 1766 584 TIP3 H1 4.2112875989 20.3907621454 19.6687952004 SOLV 583 0.0000000000 - 1767 584 TIP3 H2 4.3985228094 21.3340107961 20.8461302463 SOLV 583 0.0000000000 - 1768 585 TIP3 OH2 8.2684218797 21.9331333212 22.6509593987 SOLV 584 0.0000000000 - 1769 585 TIP3 H1 8.6091368003 21.1527589618 23.1260240823 SOLV 584 0.0000000000 - 1770 585 TIP3 H2 8.5291360586 22.6492609853 23.2724603730 SOLV 584 0.0000000000 - 1771 586 TIP3 OH2 19.5509435816 26.4793992513 24.2676914135 SOLV 585 0.0000000000 - 1772 586 TIP3 H1 19.6337409833 27.2670578927 23.6995912532 SOLV 585 0.0000000000 - 1773 586 TIP3 H2 18.9469939511 25.9421936110 23.7311159842 SOLV 585 0.0000000000 - 1774 587 TIP3 OH2 24.5271300589 24.5000500360 25.9849376660 SOLV 586 0.0000000000 - 1775 587 TIP3 H1 23.5871266270 24.6592616193 25.7773766227 SOLV 586 0.0000000000 - 1776 587 TIP3 H2 24.9166781593 24.5139210382 25.0840050780 SOLV 586 0.0000000000 - 1777 588 TIP3 OH2 25.9902652740 23.5775706932 19.1549025370 SOLV 587 0.0000000000 - 1778 588 TIP3 H1 25.7530939155 22.8960101507 19.8128549201 SOLV 587 0.0000000000 - 1779 588 TIP3 H2 25.2784006063 23.4927399003 18.5060071586 SOLV 587 0.0000000000 - 1780 589 TIP3 OH2 19.3938428936 21.7870010722 26.3688115017 SOLV 588 0.0000000000 - 1781 589 TIP3 H1 20.3309043773 21.7657512232 26.6155118376 SOLV 588 0.0000000000 - 1782 589 TIP3 H2 19.4686028858 21.6830912981 25.3935124837 SOLV 588 0.0000000000 - 1783 590 TIP3 OH2 19.3909644781 23.2115977081 21.3983240889 SOLV 589 0.0000000000 - 1784 590 TIP3 H1 20.0824269894 23.7932012424 21.0189634862 SOLV 589 0.0000000000 - 1785 590 TIP3 H2 18.7915354643 23.8983923164 21.7566547157 SOLV 589 0.0000000000 - 1786 591 TIP3 OH2 21.7748070295 24.8294937149 25.4647595923 SOLV 590 0.0000000000 - 1787 591 TIP3 H1 21.0301399672 25.0698585567 24.8868602524 SOLV 590 0.0000000000 - 1788 591 TIP3 H2 21.8390949029 23.8566827301 25.3101032728 SOLV 590 0.0000000000 - 1789 592 TIP3 OH2 25.4061693360 24.5026844798 23.3098315301 SOLV 591 0.0000000000 - 1790 592 TIP3 H1 26.3034589820 24.8636220513 23.2091831294 SOLV 591 0.0000000000 - 1791 592 TIP3 H2 24.9544224960 24.8875936036 22.5232006745 SOLV 591 0.0000000000 - 1792 593 TIP3 OH2 24.3051570462 25.2704074733 20.9585369985 SOLV 592 0.0000000000 - 1793 593 TIP3 H1 23.3945672711 25.4347305003 20.6739457570 SOLV 592 0.0000000000 - 1794 593 TIP3 H2 24.7267715912 24.9106742515 20.1601936933 SOLV 592 0.0000000000 - 1795 594 TIP3 OH2 22.3430028842 22.1952376630 25.1804295915 SOLV 593 0.0000000000 - 1796 594 TIP3 H1 22.0292772461 21.2639546511 25.2311906981 SOLV 593 0.0000000000 - 1797 594 TIP3 H2 23.2726545715 22.0687101579 24.9553850179 SOLV 593 0.0000000000 - 1798 595 TIP3 OH2 25.0242981626 22.1008200093 21.4291380475 SOLV 594 0.0000000000 - 1799 595 TIP3 H1 25.0242299134 22.8521265463 22.0476476976 SOLV 594 0.0000000000 - 1800 595 TIP3 H2 25.5574540472 21.4616179424 21.9272455184 SOLV 594 0.0000000000 - 1801 596 TIP3 OH2 20.9497366162 25.4368566557 20.5832488615 SOLV 595 0.0000000000 - 1802 596 TIP3 H1 20.9075869507 26.2577922734 21.1220170643 SOLV 595 0.0000000000 - 1803 596 TIP3 H2 20.7630859826 25.7973469587 19.7157619005 SOLV 595 0.0000000000 - 1804 597 TIP3 OH2 19.2097166090 21.5253780964 23.5585988887 SOLV 596 0.0000000000 - 1805 597 TIP3 H1 18.2365920972 21.4496407235 23.5268872461 SOLV 596 0.0000000000 - 1806 597 TIP3 H2 19.3718706227 22.1243540221 22.7993910119 SOLV 596 0.0000000000 - 1807 598 TIP3 OH2 21.5787502908 19.6460298604 25.7305234143 SOLV 597 0.0000000000 - 1808 598 TIP3 H1 20.6735307042 19.2696658608 25.7030357696 SOLV 597 0.0000000000 - 1809 598 TIP3 H2 22.0841657341 18.8160901805 25.6194638231 SOLV 597 0.0000000000 - 1810 599 TIP3 OH2 20.7331872877 19.6851469255 21.8640443952 SOLV 598 0.0000000000 - 1811 599 TIP3 H1 21.3307563653 20.2348380083 21.3238116023 SOLV 598 0.0000000000 - 1812 599 TIP3 H2 20.3594938521 20.3247947323 22.4938403155 SOLV 598 0.0000000000 - 1813 600 TIP3 OH2 26.0933578750 19.0453085498 26.0089937108 SOLV 599 0.0000000000 - 1814 600 TIP3 H1 26.8282198949 19.6436416838 25.8299280003 SOLV 599 0.0000000000 - 1815 600 TIP3 H2 26.1252301830 18.9502643340 26.9819742322 SOLV 599 0.0000000000 - 1816 601 TIP3 OH2 22.6308797257 21.0991280083 20.1504516598 SOLV 600 0.0000000000 - 1817 601 TIP3 H1 23.0513598355 20.4625540326 19.5407986708 SOLV 600 0.0000000000 - 1818 601 TIP3 H2 23.4047252837 21.4246494544 20.6527992332 SOLV 600 0.0000000000 diff --git a/data/benz/waterbox/openmm/step3_input.pdb b/data/benz/waterbox/openmm/step3_input.pdb deleted file mode 100644 index bae93753..00000000 --- a/data/benz/waterbox/openmm/step3_input.pdb +++ /dev/null @@ -1,1820 +0,0 @@ -ATOM 1 C1 BMI 1 14.676 11.531 13.499 1.00 0.00 HETA C -ATOM 2 C2 BMI 1 13.282 11.334 13.500 1.00 0.00 HETA C -ATOM 3 C3 BMI 1 12.470 12.461 13.500 1.00 0.00 HETA C -ATOM 4 N1 BMI 1 11.901 14.614 13.499 1.00 0.00 HETA N -ATOM 5 C4 BMI 1 10.752 13.787 13.500 1.00 0.00 HETA C -ATOM 6 N2 BMI 1 11.060 12.534 13.500 1.00 0.00 HETA N -ATOM 7 C5 BMI 1 12.982 13.724 13.498 1.00 0.00 HETA C -ATOM 8 C6 BMI 1 14.361 13.967 13.497 1.00 0.00 HETA C -ATOM 9 C7 BMI 1 15.215 12.840 13.497 1.00 0.00 HETA C -ATOM 10 C8 BMI 1 14.935 15.353 13.495 1.00 0.00 HETA C -ATOM 11 H1 BMI 1 15.012 15.718 14.541 1.00 0.00 HETA H -ATOM 12 H2 BMI 1 14.280 16.030 12.904 1.00 0.00 HETA H -ATOM 13 H3 BMI 1 15.941 15.340 13.024 1.00 0.00 HETA H -ATOM 14 H4 BMI 1 16.286 12.983 13.466 1.00 0.00 HETA H -ATOM 15 H5 BMI 1 15.338 10.678 13.481 1.00 0.00 HETA H -ATOM 16 H6 BMI 1 12.824 10.359 13.438 1.00 0.00 HETA H -ATOM 17 H7 BMI 1 11.937 15.619 13.521 1.00 0.00 HETA H -ATOM 18 H8 BMI 1 9.733 14.192 13.509 1.00 0.00 HETA H -TER -ATOM 19 OH2 TIP3 1 12.170 10.032 6.710 1.00 0.00 SOLV O -ATOM 20 H1 TIP3 1 12.026 11.002 6.689 1.00 0.00 SOLV H -ATOM 21 H2 TIP3 1 11.419 9.736 6.167 1.00 0.00 SOLV H -ATOM 22 OH2 TIP3 2 10.609 9.333 10.936 1.00 0.00 SOLV O -ATOM 23 H1 TIP3 2 11.128 8.897 11.635 1.00 0.00 SOLV H -ATOM 24 H2 TIP3 2 10.168 8.570 10.508 1.00 0.00 SOLV H -ATOM 25 OH2 TIP3 3 2.949 8.541 11.837 1.00 0.00 SOLV O -ATOM 26 H1 TIP3 3 3.109 7.872 12.529 1.00 0.00 SOLV H -ATOM 27 H2 TIP3 3 3.845 8.722 11.495 1.00 0.00 SOLV H -ATOM 28 OH2 TIP3 4 14.583 12.248 8.979 1.00 0.00 SOLV O -ATOM 29 H1 TIP3 4 14.103 11.410 9.161 1.00 0.00 SOLV H -ATOM 30 H2 TIP3 4 14.844 12.508 9.865 1.00 0.00 SOLV H -ATOM 31 OH2 TIP3 5 4.317 13.534 10.134 1.00 0.00 SOLV O -ATOM 32 H1 TIP3 5 4.046 12.620 9.904 1.00 0.00 SOLV H -ATOM 33 H2 TIP3 5 5.274 13.411 10.273 1.00 0.00 SOLV H -ATOM 34 OH2 TIP3 6 0.520 6.657 5.935 1.00 0.00 SOLV O -ATOM 35 H1 TIP3 6 0.802 7.519 6.286 1.00 0.00 SOLV H -ATOM 36 H2 TIP3 6 -0.345 6.543 6.360 1.00 0.00 SOLV H -ATOM 37 OH2 TIP3 7 1.496 8.970 8.185 1.00 0.00 SOLV O -ATOM 38 H1 TIP3 7 1.978 8.164 8.459 1.00 0.00 SOLV H -ATOM 39 H2 TIP3 7 2.184 9.646 8.195 1.00 0.00 SOLV H -ATOM 40 OH2 TIP3 8 11.786 17.465 9.130 1.00 0.00 SOLV O -ATOM 41 H1 TIP3 8 12.158 16.776 8.543 1.00 0.00 SOLV H -ATOM 42 H2 TIP3 8 11.304 16.954 9.790 1.00 0.00 SOLV H -ATOM 43 OH2 TIP3 9 9.385 11.802 11.257 1.00 0.00 SOLV O -ATOM 44 H1 TIP3 9 9.835 10.979 10.967 1.00 0.00 SOLV H -ATOM 45 H2 TIP3 9 9.990 12.076 11.974 1.00 0.00 SOLV H -ATOM 46 OH2 TIP3 10 18.286 3.203 11.846 1.00 0.00 SOLV O -ATOM 47 H1 TIP3 10 18.422 3.943 12.470 1.00 0.00 SOLV H -ATOM 48 H2 TIP3 10 18.940 3.417 11.146 1.00 0.00 SOLV H -ATOM 49 OH2 TIP3 11 12.418 6.043 10.922 1.00 0.00 SOLV O -ATOM 50 H1 TIP3 11 12.486 5.078 11.093 1.00 0.00 SOLV H -ATOM 51 H2 TIP3 11 12.117 6.027 9.993 1.00 0.00 SOLV H -ATOM 52 OH2 TIP3 12 5.973 4.069 8.399 1.00 0.00 SOLV O -ATOM 53 H1 TIP3 12 5.980 4.927 7.925 1.00 0.00 SOLV H -ATOM 54 H2 TIP3 12 5.546 3.504 7.724 1.00 0.00 SOLV H -ATOM 55 OH2 TIP3 13 13.629 4.490 6.691 1.00 0.00 SOLV O -ATOM 56 H1 TIP3 13 14.120 4.272 7.523 1.00 0.00 SOLV H -ATOM 57 H2 TIP3 13 14.337 4.936 6.186 1.00 0.00 SOLV H -ATOM 58 OH2 TIP3 14 2.685 6.594 8.877 1.00 0.00 SOLV O -ATOM 59 H1 TIP3 14 3.217 5.999 9.439 1.00 0.00 SOLV H -ATOM 60 H2 TIP3 14 2.748 6.138 8.012 1.00 0.00 SOLV H -ATOM 61 OH2 TIP3 15 6.953 8.053 8.882 1.00 0.00 SOLV O -ATOM 62 H1 TIP3 15 7.845 7.721 9.120 1.00 0.00 SOLV H -ATOM 63 H2 TIP3 15 6.619 7.351 8.285 1.00 0.00 SOLV H -ATOM 64 OH2 TIP3 16 18.487 4.993 14.037 1.00 0.00 SOLV O -ATOM 65 H1 TIP3 16 17.731 5.571 13.790 1.00 0.00 SOLV H -ATOM 66 H2 TIP3 16 18.514 5.131 14.998 1.00 0.00 SOLV H -ATOM 67 OH2 TIP3 17 4.356 3.218 12.619 1.00 0.00 SOLV O -ATOM 68 H1 TIP3 17 4.047 3.759 11.866 1.00 0.00 SOLV H -ATOM 69 H2 TIP3 17 3.698 3.449 13.307 1.00 0.00 SOLV H -ATOM 70 OH2 TIP3 18 11.721 12.615 5.955 1.00 0.00 SOLV O -ATOM 71 H1 TIP3 18 11.528 12.606 4.993 1.00 0.00 SOLV H -ATOM 72 H2 TIP3 18 11.210 13.415 6.212 1.00 0.00 SOLV H -ATOM 73 OH2 TIP3 19 6.977 10.973 12.207 1.00 0.00 SOLV O -ATOM 74 H1 TIP3 19 6.488 11.745 12.573 1.00 0.00 SOLV H -ATOM 75 H2 TIP3 19 7.775 11.410 11.831 1.00 0.00 SOLV H -ATOM 76 OH2 TIP3 20 14.936 4.060 8.961 1.00 0.00 SOLV O -ATOM 77 H1 TIP3 20 14.959 3.210 9.444 1.00 0.00 SOLV H -ATOM 78 H2 TIP3 20 15.328 4.666 9.624 1.00 0.00 SOLV H -ATOM 79 OH2 TIP3 21 4.195 4.777 10.334 1.00 0.00 SOLV O -ATOM 80 H1 TIP3 21 4.774 5.371 10.861 1.00 0.00 SOLV H -ATOM 81 H2 TIP3 21 4.854 4.414 9.694 1.00 0.00 SOLV H -ATOM 82 OH2 TIP3 22 5.525 13.058 13.315 1.00 0.00 SOLV O -ATOM 83 H1 TIP3 22 5.572 14.034 13.264 1.00 0.00 SOLV H -ATOM 84 H2 TIP3 22 4.569 12.946 13.485 1.00 0.00 SOLV H -ATOM 85 OH2 TIP3 23 2.201 12.688 4.503 1.00 0.00 SOLV O -ATOM 86 H1 TIP3 23 1.750 13.080 3.737 1.00 0.00 SOLV H -ATOM 87 H2 TIP3 23 2.240 13.458 5.109 1.00 0.00 SOLV H -ATOM 88 OH2 TIP3 24 15.815 2.537 12.883 1.00 0.00 SOLV O -ATOM 89 H1 TIP3 24 15.174 2.411 12.163 1.00 0.00 SOLV H -ATOM 90 H2 TIP3 24 16.618 2.757 12.361 1.00 0.00 SOLV H -ATOM 91 OH2 TIP3 25 7.964 0.749 9.160 1.00 0.00 SOLV O -ATOM 92 H1 TIP3 25 8.288 -0.172 9.306 1.00 0.00 SOLV H -ATOM 93 H2 TIP3 25 7.205 0.778 9.762 1.00 0.00 SOLV H -ATOM 94 OH2 TIP3 26 13.091 16.015 7.146 1.00 0.00 SOLV O -ATOM 95 H1 TIP3 26 13.493 15.128 6.981 1.00 0.00 SOLV H -ATOM 96 H2 TIP3 26 13.919 16.542 7.260 1.00 0.00 SOLV H -ATOM 97 OH2 TIP3 27 14.188 13.600 6.630 1.00 0.00 SOLV O -ATOM 98 H1 TIP3 27 13.370 13.131 6.371 1.00 0.00 SOLV H -ATOM 99 H2 TIP3 27 14.462 13.083 7.421 1.00 0.00 SOLV H -ATOM 100 OH2 TIP3 28 10.573 9.242 4.593 1.00 0.00 SOLV O -ATOM 101 H1 TIP3 28 9.857 9.882 4.383 1.00 0.00 SOLV H -ATOM 102 H2 TIP3 28 11.122 9.296 3.796 1.00 0.00 SOLV H -ATOM 103 OH2 TIP3 29 10.587 7.683 1.240 1.00 0.00 SOLV O -ATOM 104 H1 TIP3 29 11.299 7.984 1.832 1.00 0.00 SOLV H -ATOM 105 H2 TIP3 29 11.074 7.392 0.462 1.00 0.00 SOLV H -ATOM 106 OH2 TIP3 30 17.486 9.180 12.826 1.00 0.00 SOLV O -ATOM 107 H1 TIP3 30 16.954 9.955 12.608 1.00 0.00 SOLV H -ATOM 108 H2 TIP3 30 18.176 9.253 12.130 1.00 0.00 SOLV H -ATOM 109 OH2 TIP3 31 14.218 9.469 5.012 1.00 0.00 SOLV O -ATOM 110 H1 TIP3 31 13.535 9.703 5.684 1.00 0.00 SOLV H -ATOM 111 H2 TIP3 31 14.887 9.053 5.590 1.00 0.00 SOLV H -ATOM 112 OH2 TIP3 32 13.819 7.508 14.951 1.00 0.00 SOLV O -ATOM 113 H1 TIP3 32 13.780 8.329 15.486 1.00 0.00 SOLV H -ATOM 114 H2 TIP3 32 13.190 7.731 14.225 1.00 0.00 SOLV H -ATOM 115 OH2 TIP3 33 5.665 10.004 7.325 1.00 0.00 SOLV O -ATOM 116 H1 TIP3 33 5.472 9.573 6.465 1.00 0.00 SOLV H -ATOM 117 H2 TIP3 33 6.198 9.322 7.781 1.00 0.00 SOLV H -ATOM 118 OH2 TIP3 34 7.191 13.725 9.899 1.00 0.00 SOLV O -ATOM 119 H1 TIP3 34 7.095 13.823 8.927 1.00 0.00 SOLV H -ATOM 120 H2 TIP3 34 7.961 13.136 9.979 1.00 0.00 SOLV H -ATOM 121 OH2 TIP3 35 5.514 9.033 10.974 1.00 0.00 SOLV O -ATOM 122 H1 TIP3 35 6.096 8.763 10.224 1.00 0.00 SOLV H -ATOM 123 H2 TIP3 35 6.072 9.717 11.415 1.00 0.00 SOLV H -ATOM 124 OH2 TIP3 36 6.837 12.935 15.806 1.00 0.00 SOLV O -ATOM 125 H1 TIP3 36 6.246 13.642 16.128 1.00 0.00 SOLV H -ATOM 126 H2 TIP3 36 6.502 12.823 14.898 1.00 0.00 SOLV H -ATOM 127 OH2 TIP3 37 12.835 8.493 2.842 1.00 0.00 SOLV O -ATOM 128 H1 TIP3 37 13.330 8.906 3.588 1.00 0.00 SOLV H -ATOM 129 H2 TIP3 37 13.261 8.950 2.079 1.00 0.00 SOLV H -ATOM 130 OH2 TIP3 38 3.746 9.158 15.318 1.00 0.00 SOLV O -ATOM 131 H1 TIP3 38 3.873 10.022 15.761 1.00 0.00 SOLV H -ATOM 132 H2 TIP3 38 2.844 9.270 14.985 1.00 0.00 SOLV H -ATOM 133 OH2 TIP3 39 10.568 15.061 6.368 1.00 0.00 SOLV O -ATOM 134 H1 TIP3 39 11.344 15.589 6.630 1.00 0.00 SOLV H -ATOM 135 H2 TIP3 39 10.238 15.529 5.582 1.00 0.00 SOLV H -ATOM 136 OH2 TIP3 40 4.948 14.970 16.317 1.00 0.00 SOLV O -ATOM 137 H1 TIP3 40 5.048 15.296 15.399 1.00 0.00 SOLV H -ATOM 138 H2 TIP3 40 3.988 15.058 16.470 1.00 0.00 SOLV H -ATOM 139 OH2 TIP3 41 16.665 0.833 3.484 1.00 0.00 SOLV O -ATOM 140 H1 TIP3 41 15.698 0.877 3.347 1.00 0.00 SOLV H -ATOM 141 H2 TIP3 41 17.002 1.501 2.846 1.00 0.00 SOLV H -ATOM 142 OH2 TIP3 42 5.014 8.963 4.769 1.00 0.00 SOLV O -ATOM 143 H1 TIP3 42 4.407 9.577 4.298 1.00 0.00 SOLV H -ATOM 144 H2 TIP3 42 4.689 8.106 4.472 1.00 0.00 SOLV H -ATOM 145 OH2 TIP3 43 17.808 15.055 1.572 1.00 0.00 SOLV O -ATOM 146 H1 TIP3 43 18.033 15.984 1.377 1.00 0.00 SOLV H -ATOM 147 H2 TIP3 43 18.684 14.626 1.568 1.00 0.00 SOLV H -ATOM 148 OH2 TIP3 44 0.970 11.213 13.826 1.00 0.00 SOLV O -ATOM 149 H1 TIP3 44 0.315 11.066 13.115 1.00 0.00 SOLV H -ATOM 150 H2 TIP3 44 0.849 10.408 14.362 1.00 0.00 SOLV H -ATOM 151 OH2 TIP3 45 0.879 14.506 10.702 1.00 0.00 SOLV O -ATOM 152 H1 TIP3 45 1.620 14.065 10.255 1.00 0.00 SOLV H -ATOM 153 H2 TIP3 45 1.335 14.832 11.502 1.00 0.00 SOLV H -ATOM 154 OH2 TIP3 46 18.613 15.051 16.548 1.00 0.00 SOLV O -ATOM 155 H1 TIP3 46 18.449 14.090 16.574 1.00 0.00 SOLV H -ATOM 156 H2 TIP3 46 17.736 15.391 16.852 1.00 0.00 SOLV H -ATOM 157 OH2 TIP3 47 10.390 18.009 4.922 1.00 0.00 SOLV O -ATOM 158 H1 TIP3 47 10.220 18.023 3.957 1.00 0.00 SOLV H -ATOM 159 H2 TIP3 47 9.973 18.836 5.218 1.00 0.00 SOLV H -ATOM 160 OH2 TIP3 48 3.962 16.919 6.973 1.00 0.00 SOLV O -ATOM 161 H1 TIP3 48 4.061 16.633 7.907 1.00 0.00 SOLV H -ATOM 162 H2 TIP3 48 3.403 16.204 6.604 1.00 0.00 SOLV H -ATOM 163 OH2 TIP3 49 12.970 17.726 2.058 1.00 0.00 SOLV O -ATOM 164 H1 TIP3 49 13.484 16.986 1.671 1.00 0.00 SOLV H -ATOM 165 H2 TIP3 49 13.145 17.588 3.008 1.00 0.00 SOLV H -ATOM 166 OH2 TIP3 50 13.062 17.574 4.809 1.00 0.00 SOLV O -ATOM 167 H1 TIP3 50 12.086 17.673 4.886 1.00 0.00 SOLV H -ATOM 168 H2 TIP3 50 13.227 16.932 5.524 1.00 0.00 SOLV H -ATOM 169 OH2 TIP3 51 15.631 6.403 16.811 1.00 0.00 SOLV O -ATOM 170 H1 TIP3 51 14.948 6.773 16.222 1.00 0.00 SOLV H -ATOM 171 H2 TIP3 51 15.630 5.464 16.545 1.00 0.00 SOLV H -ATOM 172 OH2 TIP3 52 2.917 13.104 14.360 1.00 0.00 SOLV O -ATOM 173 H1 TIP3 52 3.258 12.644 15.154 1.00 0.00 SOLV H -ATOM 174 H2 TIP3 52 2.200 12.485 14.090 1.00 0.00 SOLV H -ATOM 175 OH2 TIP3 53 5.474 1.057 11.210 1.00 0.00 SOLV O -ATOM 176 H1 TIP3 53 4.813 1.030 10.485 1.00 0.00 SOLV H -ATOM 177 H2 TIP3 53 5.105 1.785 11.751 1.00 0.00 SOLV H -ATOM 178 OH2 TIP3 54 9.989 1.273 15.268 1.00 0.00 SOLV O -ATOM 179 H1 TIP3 54 10.103 0.444 15.782 1.00 0.00 SOLV H -ATOM 180 H2 TIP3 54 9.250 1.041 14.671 1.00 0.00 SOLV H -ATOM 181 OH2 TIP3 55 13.083 4.799 15.031 1.00 0.00 SOLV O -ATOM 182 H1 TIP3 55 12.554 4.702 15.857 1.00 0.00 SOLV H -ATOM 183 H2 TIP3 55 13.218 5.765 14.980 1.00 0.00 SOLV H -ATOM 184 OH2 TIP3 56 13.912 9.695 0.654 1.00 0.00 SOLV O -ATOM 185 H1 TIP3 56 13.256 9.893 -0.052 1.00 0.00 SOLV H -ATOM 186 H2 TIP3 56 14.261 10.595 0.816 1.00 0.00 SOLV H -ATOM 187 OH2 TIP3 57 10.113 3.298 1.561 1.00 0.00 SOLV O -ATOM 188 H1 TIP3 57 9.635 3.019 2.372 1.00 0.00 SOLV H -ATOM 189 H2 TIP3 57 9.408 3.748 1.065 1.00 0.00 SOLV H -ATOM 190 OH2 TIP3 58 5.607 6.464 12.021 1.00 0.00 SOLV O -ATOM 191 H1 TIP3 58 4.924 6.488 12.728 1.00 0.00 SOLV H -ATOM 192 H2 TIP3 58 5.589 7.393 11.712 1.00 0.00 SOLV H -ATOM 193 OH2 TIP3 59 5.638 6.411 7.055 1.00 0.00 SOLV O -ATOM 194 H1 TIP3 59 4.672 6.321 6.939 1.00 0.00 SOLV H -ATOM 195 H2 TIP3 59 5.923 6.169 6.147 1.00 0.00 SOLV H -ATOM 196 OH2 TIP3 60 11.056 6.751 5.636 1.00 0.00 SOLV O -ATOM 197 H1 TIP3 60 10.841 7.665 5.342 1.00 0.00 SOLV H -ATOM 198 H2 TIP3 60 11.724 6.489 4.978 1.00 0.00 SOLV H -ATOM 199 OH2 TIP3 61 10.283 6.955 16.706 1.00 0.00 SOLV O -ATOM 200 H1 TIP3 61 9.818 6.171 17.076 1.00 0.00 SOLV H -ATOM 201 H2 TIP3 61 11.114 6.919 17.222 1.00 0.00 SOLV H -ATOM 202 OH2 TIP3 62 11.885 6.029 8.222 1.00 0.00 SOLV O -ATOM 203 H1 TIP3 62 11.472 6.434 7.433 1.00 0.00 SOLV H -ATOM 204 H2 TIP3 62 12.391 5.321 7.776 1.00 0.00 SOLV H -ATOM 205 OH2 TIP3 63 3.487 6.541 13.749 1.00 0.00 SOLV O -ATOM 206 H1 TIP3 63 3.501 7.056 14.571 1.00 0.00 SOLV H -ATOM 207 H2 TIP3 63 3.138 5.678 14.060 1.00 0.00 SOLV H -ATOM 208 OH2 TIP3 64 7.529 4.432 0.247 1.00 0.00 SOLV O -ATOM 209 H1 TIP3 64 7.021 3.984 0.950 1.00 0.00 SOLV H -ATOM 210 H2 TIP3 64 6.866 5.058 -0.090 1.00 0.00 SOLV H -ATOM 211 OH2 TIP3 65 0.681 3.254 7.120 1.00 0.00 SOLV O -ATOM 212 H1 TIP3 65 1.006 3.215 8.053 1.00 0.00 SOLV H -ATOM 213 H2 TIP3 65 1.052 4.093 6.824 1.00 0.00 SOLV H -ATOM 214 OH2 TIP3 66 1.073 4.777 2.879 1.00 0.00 SOLV O -ATOM 215 H1 TIP3 66 1.850 5.294 2.593 1.00 0.00 SOLV H -ATOM 216 H2 TIP3 66 0.544 4.784 2.065 1.00 0.00 SOLV H -ATOM 217 OH2 TIP3 67 11.933 7.782 12.939 1.00 0.00 SOLV O -ATOM 218 H1 TIP3 67 12.237 7.205 12.197 1.00 0.00 SOLV H -ATOM 219 H2 TIP3 67 11.189 7.239 13.275 1.00 0.00 SOLV H -ATOM 220 OH2 TIP3 68 8.803 4.247 7.954 1.00 0.00 SOLV O -ATOM 221 H1 TIP3 68 7.899 4.008 8.231 1.00 0.00 SOLV H -ATOM 222 H2 TIP3 68 9.348 3.692 8.548 1.00 0.00 SOLV H -ATOM 223 OH2 TIP3 69 3.112 5.415 6.432 1.00 0.00 SOLV O -ATOM 224 H1 TIP3 69 2.449 5.637 5.756 1.00 0.00 SOLV H -ATOM 225 H2 TIP3 69 3.504 4.570 6.122 1.00 0.00 SOLV H -ATOM 226 OH2 TIP3 70 6.185 5.544 4.520 1.00 0.00 SOLV O -ATOM 227 H1 TIP3 70 7.155 5.557 4.661 1.00 0.00 SOLV H -ATOM 228 H2 TIP3 70 6.068 6.100 3.716 1.00 0.00 SOLV H -ATOM 229 OH2 TIP3 71 12.098 3.357 11.248 1.00 0.00 SOLV O -ATOM 230 H1 TIP3 71 11.608 3.308 12.091 1.00 0.00 SOLV H -ATOM 231 H2 TIP3 71 11.458 2.989 10.612 1.00 0.00 SOLV H -ATOM 232 OH2 TIP3 72 5.581 6.913 2.288 1.00 0.00 SOLV O -ATOM 233 H1 TIP3 72 4.820 6.774 1.700 1.00 0.00 SOLV H -ATOM 234 H2 TIP3 72 6.297 7.175 1.671 1.00 0.00 SOLV H -ATOM 235 OH2 TIP3 73 16.091 18.661 17.655 1.00 0.00 SOLV O -ATOM 236 H1 TIP3 73 16.384 18.993 16.783 1.00 0.00 SOLV H -ATOM 237 H2 TIP3 73 16.834 18.960 18.214 1.00 0.00 SOLV H -ATOM 238 OH2 TIP3 74 3.762 11.631 16.677 1.00 0.00 SOLV O -ATOM 239 H1 TIP3 74 4.494 11.605 17.321 1.00 0.00 SOLV H -ATOM 240 H2 TIP3 74 2.995 11.685 17.284 1.00 0.00 SOLV H -ATOM 241 OH2 TIP3 75 9.397 7.043 9.860 1.00 0.00 SOLV O -ATOM 242 H1 TIP3 75 9.951 6.468 9.310 1.00 0.00 SOLV H -ATOM 243 H2 TIP3 75 9.061 6.412 10.536 1.00 0.00 SOLV H -ATOM 244 OH2 TIP3 76 4.518 2.887 6.303 1.00 0.00 SOLV O -ATOM 245 H1 TIP3 76 3.903 2.128 6.335 1.00 0.00 SOLV H -ATOM 246 H2 TIP3 76 5.367 2.436 6.120 1.00 0.00 SOLV H -ATOM 247 OH2 TIP3 77 8.234 5.618 11.895 1.00 0.00 SOLV O -ATOM 248 H1 TIP3 77 7.377 6.077 12.010 1.00 0.00 SOLV H -ATOM 249 H2 TIP3 77 8.764 5.937 12.656 1.00 0.00 SOLV H -ATOM 250 OH2 TIP3 78 8.638 11.106 3.990 1.00 0.00 SOLV O -ATOM 251 H1 TIP3 78 7.935 10.706 3.434 1.00 0.00 SOLV H -ATOM 252 H2 TIP3 78 8.099 11.415 4.759 1.00 0.00 SOLV H -ATOM 253 OH2 TIP3 79 12.784 4.048 1.540 1.00 0.00 SOLV O -ATOM 254 H1 TIP3 79 11.855 3.727 1.519 1.00 0.00 SOLV H -ATOM 255 H2 TIP3 79 12.743 4.707 2.258 1.00 0.00 SOLV H -ATOM 256 OH2 TIP3 80 13.030 5.855 3.690 1.00 0.00 SOLV O -ATOM 257 H1 TIP3 80 13.913 5.842 4.103 1.00 0.00 SOLV H -ATOM 258 H2 TIP3 80 13.002 6.760 3.310 1.00 0.00 SOLV H -ATOM 259 OH2 TIP3 81 4.031 10.859 9.388 1.00 0.00 SOLV O -ATOM 260 H1 TIP3 81 4.527 10.654 8.567 1.00 0.00 SOLV H -ATOM 261 H2 TIP3 81 4.458 10.259 10.023 1.00 0.00 SOLV H -ATOM 262 OH2 TIP3 82 10.722 12.709 3.433 1.00 0.00 SOLV O -ATOM 263 H1 TIP3 82 10.353 13.617 3.505 1.00 0.00 SOLV H -ATOM 264 H2 TIP3 82 9.918 12.162 3.580 1.00 0.00 SOLV H -ATOM 265 OH2 TIP3 83 0.715 9.073 15.588 1.00 0.00 SOLV O -ATOM 266 H1 TIP3 83 1.133 8.672 16.379 1.00 0.00 SOLV H -ATOM 267 H2 TIP3 83 -0.036 8.462 15.416 1.00 0.00 SOLV H -ATOM 268 OH2 TIP3 84 8.345 8.898 17.133 1.00 0.00 SOLV O -ATOM 269 H1 TIP3 84 7.688 8.665 16.458 1.00 0.00 SOLV H -ATOM 270 H2 TIP3 84 9.076 8.289 16.901 1.00 0.00 SOLV H -ATOM 271 OH2 TIP3 85 17.815 6.537 3.561 1.00 0.00 SOLV O -ATOM 272 H1 TIP3 85 17.470 6.342 2.653 1.00 0.00 SOLV H -ATOM 273 H2 TIP3 85 17.994 7.493 3.425 1.00 0.00 SOLV H -ATOM 274 OH2 TIP3 86 18.101 12.359 16.283 1.00 0.00 SOLV O -ATOM 275 H1 TIP3 86 17.192 12.562 16.019 1.00 0.00 SOLV H -ATOM 276 H2 TIP3 86 18.563 12.225 15.418 1.00 0.00 SOLV H -ATOM 277 OH2 TIP3 87 16.717 15.159 4.119 1.00 0.00 SOLV O -ATOM 278 H1 TIP3 87 16.044 14.491 4.306 1.00 0.00 SOLV H -ATOM 279 H2 TIP3 87 16.949 14.972 3.187 1.00 0.00 SOLV H -ATOM 280 OH2 TIP3 88 13.354 9.953 9.786 1.00 0.00 SOLV O -ATOM 281 H1 TIP3 88 12.399 9.801 9.851 1.00 0.00 SOLV H -ATOM 282 H2 TIP3 88 13.677 9.109 9.421 1.00 0.00 SOLV H -ATOM 283 OH2 TIP3 89 6.462 14.385 7.265 1.00 0.00 SOLV O -ATOM 284 H1 TIP3 89 6.803 15.215 6.873 1.00 0.00 SOLV H -ATOM 285 H2 TIP3 89 5.523 14.461 7.054 1.00 0.00 SOLV H -ATOM 286 OH2 TIP3 90 1.513 9.076 1.684 1.00 0.00 SOLV O -ATOM 287 H1 TIP3 90 2.121 9.576 2.274 1.00 0.00 SOLV H -ATOM 288 H2 TIP3 90 0.640 9.308 2.055 1.00 0.00 SOLV H -ATOM 289 OH2 TIP3 91 7.076 12.002 5.978 1.00 0.00 SOLV O -ATOM 290 H1 TIP3 91 6.941 12.832 6.474 1.00 0.00 SOLV H -ATOM 291 H2 TIP3 91 6.561 11.364 6.510 1.00 0.00 SOLV H -ATOM 292 OH2 TIP3 92 8.339 16.458 13.440 1.00 0.00 SOLV O -ATOM 293 H1 TIP3 92 8.921 17.013 12.877 1.00 0.00 SOLV H -ATOM 294 H2 TIP3 92 8.655 16.724 14.327 1.00 0.00 SOLV H -ATOM 295 OH2 TIP3 93 6.513 16.935 6.005 1.00 0.00 SOLV O -ATOM 296 H1 TIP3 93 5.582 17.063 6.283 1.00 0.00 SOLV H -ATOM 297 H2 TIP3 93 6.934 17.727 6.413 1.00 0.00 SOLV H -ATOM 298 OH2 TIP3 94 14.398 12.452 1.021 1.00 0.00 SOLV O -ATOM 299 H1 TIP3 94 14.691 12.259 1.942 1.00 0.00 SOLV H -ATOM 300 H2 TIP3 94 13.422 12.549 1.126 1.00 0.00 SOLV H -ATOM 301 OH2 TIP3 95 18.557 17.731 1.475 1.00 0.00 SOLV O -ATOM 302 H1 TIP3 95 19.182 18.394 1.834 1.00 0.00 SOLV H -ATOM 303 H2 TIP3 95 17.718 18.101 1.829 1.00 0.00 SOLV H -ATOM 304 OH2 TIP3 96 2.630 4.057 14.750 1.00 0.00 SOLV O -ATOM 305 H1 TIP3 96 1.813 4.360 15.194 1.00 0.00 SOLV H -ATOM 306 H2 TIP3 96 2.838 3.269 15.289 1.00 0.00 SOLV H -ATOM 307 OH2 TIP3 97 15.261 11.546 3.424 1.00 0.00 SOLV O -ATOM 308 H1 TIP3 97 14.781 10.958 4.037 1.00 0.00 SOLV H -ATOM 309 H2 TIP3 97 16.156 11.518 3.814 1.00 0.00 SOLV H -ATOM 310 OH2 TIP3 98 2.174 15.734 12.812 1.00 0.00 SOLV O -ATOM 311 H1 TIP3 98 2.472 14.972 13.344 1.00 0.00 SOLV H -ATOM 312 H2 TIP3 98 2.398 16.485 13.386 1.00 0.00 SOLV H -ATOM 313 OH2 TIP3 99 8.429 13.690 0.541 1.00 0.00 SOLV O -ATOM 314 H1 TIP3 99 8.001 13.306 -0.235 1.00 0.00 SOLV H -ATOM 315 H2 TIP3 99 7.739 13.614 1.228 1.00 0.00 SOLV H -ATOM 316 OH2 TIP3 100 6.718 13.996 2.766 1.00 0.00 SOLV O -ATOM 317 H1 TIP3 100 7.119 13.585 3.543 1.00 0.00 SOLV H -ATOM 318 H2 TIP3 100 6.892 14.951 2.930 1.00 0.00 SOLV H -ATOM 319 OH2 TIP3 101 3.338 10.554 3.225 1.00 0.00 SOLV O -ATOM 320 H1 TIP3 101 2.937 11.277 3.767 1.00 0.00 SOLV H -ATOM 321 H2 TIP3 101 3.869 11.065 2.595 1.00 0.00 SOLV H -ATOM 322 OH2 TIP3 102 10.972 3.473 13.814 1.00 0.00 SOLV O -ATOM 323 H1 TIP3 102 11.826 3.720 14.219 1.00 0.00 SOLV H -ATOM 324 H2 TIP3 102 10.696 2.700 14.353 1.00 0.00 SOLV H -ATOM 325 OH2 TIP3 103 12.238 2.993 4.925 1.00 0.00 SOLV O -ATOM 326 H1 TIP3 103 12.094 3.734 4.318 1.00 0.00 SOLV H -ATOM 327 H2 TIP3 103 12.724 3.455 5.647 1.00 0.00 SOLV H -ATOM 328 OH2 TIP3 104 9.680 15.223 3.510 1.00 0.00 SOLV O -ATOM 329 H1 TIP3 104 8.863 15.760 3.551 1.00 0.00 SOLV H -ATOM 330 H2 TIP3 104 10.006 15.474 2.625 1.00 0.00 SOLV H -ATOM 331 OH2 TIP3 105 8.785 5.239 5.401 1.00 0.00 SOLV O -ATOM 332 H1 TIP3 105 9.547 5.855 5.460 1.00 0.00 SOLV H -ATOM 333 H2 TIP3 105 8.763 4.919 6.332 1.00 0.00 SOLV H -ATOM 334 OH2 TIP3 106 9.993 6.119 13.965 1.00 0.00 SOLV O -ATOM 335 H1 TIP3 106 10.023 6.324 14.919 1.00 0.00 SOLV H -ATOM 336 H2 TIP3 106 10.269 5.177 13.940 1.00 0.00 SOLV H -ATOM 337 OH2 TIP3 107 9.999 1.683 5.896 1.00 0.00 SOLV O -ATOM 338 H1 TIP3 107 10.021 2.065 6.785 1.00 0.00 SOLV H -ATOM 339 H2 TIP3 107 10.790 2.102 5.496 1.00 0.00 SOLV H -ATOM 340 OH2 TIP3 108 7.306 16.613 3.393 1.00 0.00 SOLV O -ATOM 341 H1 TIP3 108 7.253 17.485 2.952 1.00 0.00 SOLV H -ATOM 342 H2 TIP3 108 6.998 16.825 4.303 1.00 0.00 SOLV H -ATOM 343 OH2 TIP3 109 6.040 3.431 2.563 1.00 0.00 SOLV O -ATOM 344 H1 TIP3 109 5.824 4.097 3.241 1.00 0.00 SOLV H -ATOM 345 H2 TIP3 109 6.842 3.040 2.964 1.00 0.00 SOLV H -ATOM 346 OH2 TIP3 110 15.644 3.940 15.302 1.00 0.00 SOLV O -ATOM 347 H1 TIP3 110 14.686 4.130 15.207 1.00 0.00 SOLV H -ATOM 348 H2 TIP3 110 15.825 3.607 14.399 1.00 0.00 SOLV H -ATOM 349 OH2 TIP3 111 14.370 7.406 8.961 1.00 0.00 SOLV O -ATOM 350 H1 TIP3 111 13.528 6.921 8.903 1.00 0.00 SOLV H -ATOM 351 H2 TIP3 111 14.844 6.898 9.652 1.00 0.00 SOLV H -ATOM 352 OH2 TIP3 112 4.156 13.511 1.778 1.00 0.00 SOLV O -ATOM 353 H1 TIP3 112 4.995 13.780 2.205 1.00 0.00 SOLV H -ATOM 354 H2 TIP3 112 4.502 12.753 1.258 1.00 0.00 SOLV H -ATOM 355 OH2 TIP3 113 2.721 6.465 1.206 1.00 0.00 SOLV O -ATOM 356 H1 TIP3 113 2.309 7.343 1.269 1.00 0.00 SOLV H -ATOM 357 H2 TIP3 113 2.713 6.306 0.242 1.00 0.00 SOLV H -ATOM 358 OH2 TIP3 114 15.873 17.945 11.417 1.00 0.00 SOLV O -ATOM 359 H1 TIP3 114 15.703 18.401 10.566 1.00 0.00 SOLV H -ATOM 360 H2 TIP3 114 16.776 17.601 11.291 1.00 0.00 SOLV H -ATOM 361 OH2 TIP3 115 3.376 0.969 9.358 1.00 0.00 SOLV O -ATOM 362 H1 TIP3 115 3.377 0.979 8.379 1.00 0.00 SOLV H -ATOM 363 H2 TIP3 115 2.998 0.074 9.498 1.00 0.00 SOLV H -ATOM 364 OH2 TIP3 116 2.184 15.106 5.823 1.00 0.00 SOLV O -ATOM 365 H1 TIP3 116 1.593 15.422 6.537 1.00 0.00 SOLV H -ATOM 366 H2 TIP3 116 2.041 15.790 5.135 1.00 0.00 SOLV H -ATOM 367 OH2 TIP3 117 1.776 18.013 17.486 1.00 0.00 SOLV O -ATOM 368 H1 TIP3 117 2.297 17.908 18.312 1.00 0.00 SOLV H -ATOM 369 H2 TIP3 117 1.855 17.106 17.127 1.00 0.00 SOLV H -ATOM 370 OH2 TIP3 118 5.799 15.983 18.721 1.00 0.00 SOLV O -ATOM 371 H1 TIP3 118 6.607 15.472 18.909 1.00 0.00 SOLV H -ATOM 372 H2 TIP3 118 5.571 15.639 17.833 1.00 0.00 SOLV H -ATOM 373 OH2 TIP3 119 10.089 15.787 0.773 1.00 0.00 SOLV O -ATOM 374 H1 TIP3 119 9.420 15.069 0.725 1.00 0.00 SOLV H -ATOM 375 H2 TIP3 119 10.465 15.711 -0.126 1.00 0.00 SOLV H -ATOM 376 OH2 TIP3 120 12.371 14.976 17.871 1.00 0.00 SOLV O -ATOM 377 H1 TIP3 120 12.231 14.095 18.281 1.00 0.00 SOLV H -ATOM 378 H2 TIP3 120 13.118 15.314 18.394 1.00 0.00 SOLV H -ATOM 379 OH2 TIP3 121 14.557 15.651 1.184 1.00 0.00 SOLV O -ATOM 380 H1 TIP3 121 14.740 14.709 1.076 1.00 0.00 SOLV H -ATOM 381 H2 TIP3 121 15.286 16.073 0.697 1.00 0.00 SOLV H -ATOM 382 OH2 TIP3 122 1.556 11.355 18.299 1.00 0.00 SOLV O -ATOM 383 H1 TIP3 122 1.787 10.406 18.255 1.00 0.00 SOLV H -ATOM 384 H2 TIP3 122 0.647 11.317 17.936 1.00 0.00 SOLV H -ATOM 385 OH2 TIP3 123 5.297 11.253 0.806 1.00 0.00 SOLV O -ATOM 386 H1 TIP3 123 5.905 10.805 1.430 1.00 0.00 SOLV H -ATOM 387 H2 TIP3 123 5.401 10.666 0.030 1.00 0.00 SOLV H -ATOM 388 OH2 TIP3 124 8.014 11.667 17.899 1.00 0.00 SOLV O -ATOM 389 H1 TIP3 124 7.741 12.066 17.040 1.00 0.00 SOLV H -ATOM 390 H2 TIP3 124 8.386 10.812 17.609 1.00 0.00 SOLV H -ATOM 391 OH2 TIP3 125 11.682 12.538 0.901 1.00 0.00 SOLV O -ATOM 392 H1 TIP3 125 11.346 12.469 1.824 1.00 0.00 SOLV H -ATOM 393 H2 TIP3 125 11.028 13.121 0.493 1.00 0.00 SOLV H -ATOM 394 OH2 TIP3 126 2.225 8.669 17.952 1.00 0.00 SOLV O -ATOM 395 H1 TIP3 126 3.133 8.355 17.829 1.00 0.00 SOLV H -ATOM 396 H2 TIP3 126 2.120 8.648 18.925 1.00 0.00 SOLV H -ATOM 397 OH2 TIP3 127 6.746 9.746 2.596 1.00 0.00 SOLV O -ATOM 398 H1 TIP3 127 6.280 9.236 3.284 1.00 0.00 SOLV H -ATOM 399 H2 TIP3 127 7.161 9.039 2.056 1.00 0.00 SOLV H -ATOM 400 OH2 TIP3 128 6.095 7.648 15.301 1.00 0.00 SOLV O -ATOM 401 H1 TIP3 128 5.312 8.238 15.280 1.00 0.00 SOLV H -ATOM 402 H2 TIP3 128 6.702 8.114 14.683 1.00 0.00 SOLV H -ATOM 403 OH2 TIP3 129 7.844 7.794 0.985 1.00 0.00 SOLV O -ATOM 404 H1 TIP3 129 7.796 7.414 0.098 1.00 0.00 SOLV H -ATOM 405 H2 TIP3 129 8.818 7.792 1.138 1.00 0.00 SOLV H -ATOM 406 OH2 TIP3 130 11.330 10.201 18.474 1.00 0.00 SOLV O -ATOM 407 H1 TIP3 130 11.617 9.675 17.721 1.00 0.00 SOLV H -ATOM 408 H2 TIP3 130 10.962 9.529 19.076 1.00 0.00 SOLV H -ATOM 409 OH2 TIP3 131 6.623 5.073 15.999 1.00 0.00 SOLV O -ATOM 410 H1 TIP3 131 6.686 4.577 15.156 1.00 0.00 SOLV H -ATOM 411 H2 TIP3 131 6.440 5.985 15.670 1.00 0.00 SOLV H -ATOM 412 OH2 TIP3 132 6.895 3.786 13.535 1.00 0.00 SOLV O -ATOM 413 H1 TIP3 132 7.362 4.280 12.831 1.00 0.00 SOLV H -ATOM 414 H2 TIP3 132 6.003 3.664 13.146 1.00 0.00 SOLV H -ATOM 415 OH2 TIP3 133 7.917 8.961 13.822 1.00 0.00 SOLV O -ATOM 416 H1 TIP3 133 8.870 9.064 13.720 1.00 0.00 SOLV H -ATOM 417 H2 TIP3 133 7.580 9.698 13.269 1.00 0.00 SOLV H -ATOM 418 OH2 TIP3 134 12.498 6.800 18.427 1.00 0.00 SOLV O -ATOM 419 H1 TIP3 134 12.817 5.905 18.223 1.00 0.00 SOLV H -ATOM 420 H2 TIP3 134 13.297 7.252 18.773 1.00 0.00 SOLV H -ATOM 421 OH2 TIP3 135 14.100 9.785 16.542 1.00 0.00 SOLV O -ATOM 422 H1 TIP3 135 13.855 10.638 16.155 1.00 0.00 SOLV H -ATOM 423 H2 TIP3 135 15.082 9.835 16.507 1.00 0.00 SOLV H -ATOM 424 OH2 TIP3 136 5.051 5.723 18.283 1.00 0.00 SOLV O -ATOM 425 H1 TIP3 136 4.224 5.196 18.219 1.00 0.00 SOLV H -ATOM 426 H2 TIP3 136 5.450 5.564 17.405 1.00 0.00 SOLV H -ATOM 427 OH2 TIP3 137 7.649 1.150 13.647 1.00 0.00 SOLV O -ATOM 428 H1 TIP3 137 7.500 2.117 13.722 1.00 0.00 SOLV H -ATOM 429 H2 TIP3 137 7.379 1.001 12.731 1.00 0.00 SOLV H -ATOM 430 OH2 TIP3 138 8.897 4.760 17.536 1.00 0.00 SOLV O -ATOM 431 H1 TIP3 138 8.455 4.579 18.388 1.00 0.00 SOLV H -ATOM 432 H2 TIP3 138 8.107 4.806 16.951 1.00 0.00 SOLV H -ATOM 433 OH2 TIP3 139 11.673 4.283 17.238 1.00 0.00 SOLV O -ATOM 434 H1 TIP3 139 10.716 4.212 17.426 1.00 0.00 SOLV H -ATOM 435 H2 TIP3 139 12.062 3.588 17.808 1.00 0.00 SOLV H -ATOM 436 OH2 TIP3 140 13.149 2.636 18.926 1.00 0.00 SOLV O -ATOM 437 H1 TIP3 140 12.836 1.744 19.112 1.00 0.00 SOLV H -ATOM 438 H2 TIP3 140 12.906 3.112 19.754 1.00 0.00 SOLV H -ATOM 439 OH2 TIP3 141 2.991 3.921 18.140 1.00 0.00 SOLV O -ATOM 440 H1 TIP3 141 2.986 3.153 17.533 1.00 0.00 SOLV H -ATOM 441 H2 TIP3 141 3.102 3.450 18.995 1.00 0.00 SOLV H -ATOM 442 OH2 TIP3 142 8.413 1.882 18.345 1.00 0.00 SOLV O -ATOM 443 H1 TIP3 142 8.677 2.092 17.437 1.00 0.00 SOLV H -ATOM 444 H2 TIP3 142 7.810 2.621 18.570 1.00 0.00 SOLV H -ATOM 445 OH2 TIP3 143 7.763 19.197 2.203 1.00 0.00 SOLV O -ATOM 446 H1 TIP3 143 8.687 18.879 2.132 1.00 0.00 SOLV H -ATOM 447 H2 TIP3 143 7.887 20.093 2.542 1.00 0.00 SOLV H -ATOM 448 OH2 TIP3 144 1.386 13.528 1.970 1.00 0.00 SOLV O -ATOM 449 H1 TIP3 144 2.360 13.666 1.960 1.00 0.00 SOLV H -ATOM 450 H2 TIP3 144 1.274 13.026 1.156 1.00 0.00 SOLV H -ATOM 451 OH2 TIP3 145 0.992 16.201 8.048 1.00 0.00 SOLV O -ATOM 452 H1 TIP3 145 0.181 15.777 8.354 1.00 0.00 SOLV H -ATOM 453 H2 TIP3 145 1.314 16.632 8.862 1.00 0.00 SOLV H -ATOM 454 OH2 TIP3 146 18.619 17.303 11.590 1.00 0.00 SOLV O -ATOM 455 H1 TIP3 146 18.750 18.031 12.229 1.00 0.00 SOLV H -ATOM 456 H2 TIP3 146 19.390 17.428 11.013 1.00 0.00 SOLV H -ATOM 457 OH2 TIP3 147 18.063 16.897 14.586 1.00 0.00 SOLV O -ATOM 458 H1 TIP3 147 17.887 16.367 13.798 1.00 0.00 SOLV H -ATOM 459 H2 TIP3 147 18.372 16.231 15.232 1.00 0.00 SOLV H -ATOM 460 OH2 TIP3 148 16.406 12.665 19.071 1.00 0.00 SOLV O -ATOM 461 H1 TIP3 148 15.556 12.830 19.529 1.00 0.00 SOLV H -ATOM 462 H2 TIP3 148 16.943 13.390 19.448 1.00 0.00 SOLV H -ATOM 463 OH2 TIP3 149 17.838 11.081 4.489 1.00 0.00 SOLV O -ATOM 464 H1 TIP3 149 18.558 11.745 4.548 1.00 0.00 SOLV H -ATOM 465 H2 TIP3 149 18.039 10.507 5.258 1.00 0.00 SOLV H -ATOM 466 OH2 TIP3 150 18.434 9.034 6.325 1.00 0.00 SOLV O -ATOM 467 H1 TIP3 150 17.548 8.716 6.604 1.00 0.00 SOLV H -ATOM 468 H2 TIP3 150 18.891 9.188 7.176 1.00 0.00 SOLV H -ATOM 469 OH2 TIP3 151 18.484 12.083 11.629 1.00 0.00 SOLV O -ATOM 470 H1 TIP3 151 18.789 11.311 11.116 1.00 0.00 SOLV H -ATOM 471 H2 TIP3 151 18.719 12.836 11.051 1.00 0.00 SOLV H -ATOM 472 OH2 TIP3 152 18.222 9.113 2.666 1.00 0.00 SOLV O -ATOM 473 H1 TIP3 152 17.501 9.317 2.057 1.00 0.00 SOLV H -ATOM 474 H2 TIP3 152 18.090 9.820 3.339 1.00 0.00 SOLV H -ATOM 475 OH2 TIP3 153 16.931 6.274 1.039 1.00 0.00 SOLV O -ATOM 476 H1 TIP3 153 16.677 6.848 0.297 1.00 0.00 SOLV H -ATOM 477 H2 TIP3 153 16.415 5.463 0.829 1.00 0.00 SOLV H -ATOM 478 OH2 TIP3 154 15.869 7.935 6.715 1.00 0.00 SOLV O -ATOM 479 H1 TIP3 154 15.729 7.057 6.323 1.00 0.00 SOLV H -ATOM 480 H2 TIP3 154 15.359 7.852 7.553 1.00 0.00 SOLV H -ATOM 481 OH2 TIP3 155 0.664 9.598 10.852 1.00 0.00 SOLV O -ATOM 482 H1 TIP3 155 0.889 9.671 9.910 1.00 0.00 SOLV H -ATOM 483 H2 TIP3 155 1.541 9.411 11.258 1.00 0.00 SOLV H -ATOM 484 OH2 TIP3 156 16.842 9.862 16.538 1.00 0.00 SOLV O -ATOM 485 H1 TIP3 156 17.354 9.047 16.335 1.00 0.00 SOLV H -ATOM 486 H2 TIP3 156 17.498 10.563 16.376 1.00 0.00 SOLV H -ATOM 487 OH2 TIP3 157 18.089 7.456 16.299 1.00 0.00 SOLV O -ATOM 488 H1 TIP3 157 17.207 7.069 16.489 1.00 0.00 SOLV H -ATOM 489 H2 TIP3 157 18.663 6.725 16.616 1.00 0.00 SOLV H -ATOM 490 OH2 TIP3 158 15.368 4.109 0.719 1.00 0.00 SOLV O -ATOM 491 H1 TIP3 158 15.910 3.450 1.190 1.00 0.00 SOLV H -ATOM 492 H2 TIP3 158 14.473 3.972 1.098 1.00 0.00 SOLV H -ATOM 493 OH2 TIP3 159 15.654 5.544 5.088 1.00 0.00 SOLV O -ATOM 494 H1 TIP3 159 16.018 4.637 5.212 1.00 0.00 SOLV H -ATOM 495 H2 TIP3 159 16.380 5.952 4.570 1.00 0.00 SOLV H -ATOM 496 OH2 TIP3 160 16.035 5.882 10.701 1.00 0.00 SOLV O -ATOM 497 H1 TIP3 160 17.001 5.971 10.538 1.00 0.00 SOLV H -ATOM 498 H2 TIP3 160 16.010 6.067 11.659 1.00 0.00 SOLV H -ATOM 499 OH2 TIP3 161 16.375 6.718 13.385 1.00 0.00 SOLV O -ATOM 500 H1 TIP3 161 15.554 6.953 13.845 1.00 0.00 SOLV H -ATOM 501 H2 TIP3 161 16.772 7.603 13.226 1.00 0.00 SOLV H -ATOM 502 OH2 TIP3 162 0.846 4.995 16.914 1.00 0.00 SOLV O -ATOM 503 H1 TIP3 162 1.627 4.679 17.408 1.00 0.00 SOLV H -ATOM 504 H2 TIP3 162 0.139 4.730 17.543 1.00 0.00 SOLV H -ATOM 505 OH2 TIP3 163 19.284 1.304 18.364 1.00 0.00 SOLV O -ATOM 506 H1 TIP3 163 18.841 0.444 18.206 1.00 0.00 SOLV H -ATOM 507 H2 TIP3 163 18.766 1.890 17.772 1.00 0.00 SOLV H -ATOM 508 OH2 TIP3 164 16.504 2.906 5.500 1.00 0.00 SOLV O -ATOM 509 H1 TIP3 164 16.535 2.510 6.393 1.00 0.00 SOLV H -ATOM 510 H2 TIP3 164 16.338 2.128 4.943 1.00 0.00 SOLV H -ATOM 511 OH2 TIP3 165 1.912 3.278 9.533 1.00 0.00 SOLV O -ATOM 512 H1 TIP3 165 2.412 2.439 9.610 1.00 0.00 SOLV H -ATOM 513 H2 TIP3 165 2.534 3.905 9.937 1.00 0.00 SOLV H -ATOM 514 OH2 TIP3 166 0.200 6.956 10.271 1.00 0.00 SOLV O -ATOM 515 H1 TIP3 166 1.087 6.712 9.951 1.00 0.00 SOLV H -ATOM 516 H2 TIP3 166 0.380 7.806 10.716 1.00 0.00 SOLV H -ATOM 517 OH2 TIP3 167 17.835 2.822 16.632 1.00 0.00 SOLV O -ATOM 518 H1 TIP3 167 16.976 3.276 16.511 1.00 0.00 SOLV H -ATOM 519 H2 TIP3 167 17.746 2.153 15.917 1.00 0.00 SOLV H -ATOM 520 OH2 TIP3 168 17.640 2.799 1.856 1.00 0.00 SOLV O -ATOM 521 H1 TIP3 168 18.161 2.580 1.067 1.00 0.00 SOLV H -ATOM 522 H2 TIP3 168 18.274 3.378 2.327 1.00 0.00 SOLV H -ATOM 523 OH2 TIP3 169 0.154 2.473 4.092 1.00 0.00 SOLV O -ATOM 524 H1 TIP3 169 0.232 2.527 5.057 1.00 0.00 SOLV H -ATOM 525 H2 TIP3 169 0.612 3.286 3.783 1.00 0.00 SOLV H -ATOM 526 OH2 TIP3 170 15.244 17.603 7.120 1.00 0.00 SOLV O -ATOM 527 H1 TIP3 170 15.972 17.672 6.471 1.00 0.00 SOLV H -ATOM 528 H2 TIP3 170 15.503 18.234 7.813 1.00 0.00 SOLV H -ATOM 529 OH2 TIP3 171 2.104 15.260 17.050 1.00 0.00 SOLV O -ATOM 530 H1 TIP3 171 1.748 14.521 16.535 1.00 0.00 SOLV H -ATOM 531 H2 TIP3 171 1.540 15.218 17.843 1.00 0.00 SOLV H -ATOM 532 OH2 TIP3 172 5.675 15.810 13.741 1.00 0.00 SOLV O -ATOM 533 H1 TIP3 172 5.404 16.722 13.500 1.00 0.00 SOLV H -ATOM 534 H2 TIP3 172 6.649 15.924 13.715 1.00 0.00 SOLV H -ATOM 535 OH2 TIP3 173 9.410 17.333 15.980 1.00 0.00 SOLV O -ATOM 536 H1 TIP3 173 9.464 16.815 16.812 1.00 0.00 SOLV H -ATOM 537 H2 TIP3 173 10.306 17.726 15.981 1.00 0.00 SOLV H -ATOM 538 OH2 TIP3 174 11.944 18.592 15.895 1.00 0.00 SOLV O -ATOM 539 H1 TIP3 174 12.743 18.617 15.349 1.00 0.00 SOLV H -ATOM 540 H2 TIP3 174 12.328 18.809 16.772 1.00 0.00 SOLV H -ATOM 541 OH2 TIP3 175 17.279 1.012 14.682 1.00 0.00 SOLV O -ATOM 542 H1 TIP3 175 16.658 1.532 14.127 1.00 0.00 SOLV H -ATOM 543 H2 TIP3 175 16.788 0.185 14.791 1.00 0.00 SOLV H -ATOM 544 OH2 TIP3 176 2.353 18.647 13.997 1.00 0.00 SOLV O -ATOM 545 H1 TIP3 176 1.400 18.843 13.949 1.00 0.00 SOLV H -ATOM 546 H2 TIP3 176 2.616 19.244 14.720 1.00 0.00 SOLV H -ATOM 547 OH2 TIP3 177 5.107 18.445 13.158 1.00 0.00 SOLV O -ATOM 548 H1 TIP3 177 4.155 18.589 13.326 1.00 0.00 SOLV H -ATOM 549 H2 TIP3 177 5.230 18.899 12.298 1.00 0.00 SOLV H -ATOM 550 OH2 TIP3 178 9.848 18.080 11.832 1.00 0.00 SOLV O -ATOM 551 H1 TIP3 178 9.300 18.518 11.154 1.00 0.00 SOLV H -ATOM 552 H2 TIP3 178 10.131 18.827 12.394 1.00 0.00 SOLV H -ATOM 553 OH2 TIP3 179 14.836 19.071 13.670 1.00 0.00 SOLV O -ATOM 554 H1 TIP3 179 14.922 19.965 13.283 1.00 0.00 SOLV H -ATOM 555 H2 TIP3 179 15.085 18.526 12.888 1.00 0.00 SOLV H -ATOM 556 OH2 TIP3 180 2.163 17.317 10.367 1.00 0.00 SOLV O -ATOM 557 H1 TIP3 180 2.072 16.903 11.245 1.00 0.00 SOLV H -ATOM 558 H2 TIP3 180 3.028 16.939 10.090 1.00 0.00 SOLV H -ATOM 559 OH2 TIP3 181 4.501 16.195 9.567 1.00 0.00 SOLV O -ATOM 560 H1 TIP3 181 4.422 15.236 9.780 1.00 0.00 SOLV H -ATOM 561 H2 TIP3 181 5.393 16.387 9.925 1.00 0.00 SOLV H -ATOM 562 OH2 TIP3 182 7.080 16.387 10.694 1.00 0.00 SOLV O -ATOM 563 H1 TIP3 182 7.218 15.458 10.408 1.00 0.00 SOLV H -ATOM 564 H2 TIP3 182 7.416 16.347 11.605 1.00 0.00 SOLV H -ATOM 565 OH2 TIP3 183 10.326 2.314 9.265 1.00 0.00 SOLV O -ATOM 566 H1 TIP3 183 9.603 1.657 9.312 1.00 0.00 SOLV H -ATOM 567 H2 TIP3 183 11.086 1.777 8.942 1.00 0.00 SOLV H -ATOM 568 OH2 TIP3 184 15.455 1.546 9.978 1.00 0.00 SOLV O -ATOM 569 H1 TIP3 184 16.131 1.571 9.270 1.00 0.00 SOLV H -ATOM 570 H2 TIP3 184 15.056 0.670 9.817 1.00 0.00 SOLV H -ATOM 571 OH2 TIP3 185 17.201 1.293 7.805 1.00 0.00 SOLV O -ATOM 572 H1 TIP3 185 17.744 0.496 7.815 1.00 0.00 SOLV H -ATOM 573 H2 TIP3 185 17.890 1.999 7.803 1.00 0.00 SOLV H -ATOM 574 OH2 TIP3 186 2.864 0.624 6.629 1.00 0.00 SOLV O -ATOM 575 H1 TIP3 186 1.901 0.498 6.666 1.00 0.00 SOLV H -ATOM 576 H2 TIP3 186 3.160 -0.210 6.228 1.00 0.00 SOLV H -ATOM 577 OH2 TIP3 187 1.318 0.802 2.098 1.00 0.00 SOLV O -ATOM 578 H1 TIP3 187 2.133 1.345 1.997 1.00 0.00 SOLV H -ATOM 579 H2 TIP3 187 0.892 1.241 2.858 1.00 0.00 SOLV H -ATOM 580 OH2 TIP3 188 7.108 1.712 6.637 1.00 0.00 SOLV O -ATOM 581 H1 TIP3 188 7.966 1.480 6.256 1.00 0.00 SOLV H -ATOM 582 H2 TIP3 188 7.232 1.390 7.551 1.00 0.00 SOLV H -ATOM 583 OH2 TIP3 189 12.505 0.993 8.242 1.00 0.00 SOLV O -ATOM 584 H1 TIP3 189 13.149 1.232 7.564 1.00 0.00 SOLV H -ATOM 585 H2 TIP3 189 13.018 0.378 8.794 1.00 0.00 SOLV H -ATOM 586 OH2 TIP3 190 13.998 0.998 4.043 1.00 0.00 SOLV O -ATOM 587 H1 TIP3 190 13.370 1.716 4.264 1.00 0.00 SOLV H -ATOM 588 H2 TIP3 190 14.267 0.674 4.935 1.00 0.00 SOLV H -ATOM 589 OH2 TIP3 191 1.819 17.030 3.890 1.00 0.00 SOLV O -ATOM 590 H1 TIP3 191 0.930 16.756 3.584 1.00 0.00 SOLV H -ATOM 591 H2 TIP3 191 1.769 17.995 3.719 1.00 0.00 SOLV H -ATOM 592 OH2 TIP3 192 3.585 2.308 1.594 1.00 0.00 SOLV O -ATOM 593 H1 TIP3 192 3.781 2.559 0.675 1.00 0.00 SOLV H -ATOM 594 H2 TIP3 192 4.399 2.600 2.046 1.00 0.00 SOLV H -ATOM 595 OH2 TIP3 193 8.527 3.015 3.825 1.00 0.00 SOLV O -ATOM 596 H1 TIP3 193 8.822 2.402 4.520 1.00 0.00 SOLV H -ATOM 597 H2 TIP3 193 8.585 3.866 4.313 1.00 0.00 SOLV H -ATOM 598 OH2 TIP3 194 10.283 18.131 2.159 1.00 0.00 SOLV O -ATOM 599 H1 TIP3 194 11.263 18.204 2.062 1.00 0.00 SOLV H -ATOM 600 H2 TIP3 194 10.147 17.344 1.586 1.00 0.00 SOLV H -ATOM 601 OH2 TIP3 195 17.191 17.638 5.096 1.00 0.00 SOLV O -ATOM 602 H1 TIP3 195 17.025 16.705 4.812 1.00 0.00 SOLV H -ATOM 603 H2 TIP3 195 16.990 18.113 4.266 1.00 0.00 SOLV H -ATOM 604 OH2 TIP3 196 3.027 1.761 16.476 1.00 0.00 SOLV O -ATOM 605 H1 TIP3 196 2.326 1.104 16.378 1.00 0.00 SOLV H -ATOM 606 H2 TIP3 196 3.675 1.267 17.026 1.00 0.00 SOLV H -ATOM 607 OH2 TIP3 197 4.819 0.344 18.039 1.00 0.00 SOLV O -ATOM 608 H1 TIP3 197 5.766 0.375 18.227 1.00 0.00 SOLV H -ATOM 609 H2 TIP3 197 4.666 -0.623 18.111 1.00 0.00 SOLV H -ATOM 610 OH2 TIP3 198 3.399 16.829 1.379 1.00 0.00 SOLV O -ATOM 611 H1 TIP3 198 2.975 17.359 2.068 1.00 0.00 SOLV H -ATOM 612 H2 TIP3 198 3.612 16.019 1.860 1.00 0.00 SOLV H -ATOM 613 OH2 TIP3 199 16.147 15.961 17.128 1.00 0.00 SOLV O -ATOM 614 H1 TIP3 199 15.224 15.688 17.201 1.00 0.00 SOLV H -ATOM 615 H2 TIP3 199 16.081 16.917 17.335 1.00 0.00 SOLV H -ATOM 616 OH2 TIP3 200 21.736 8.569 11.946 1.00 0.00 SOLV O -ATOM 617 H1 TIP3 200 21.820 7.914 12.668 1.00 0.00 SOLV H -ATOM 618 H2 TIP3 200 22.673 8.726 11.710 1.00 0.00 SOLV H -ATOM 619 OH2 TIP3 201 22.947 13.205 10.101 1.00 0.00 SOLV O -ATOM 620 H1 TIP3 201 22.635 12.333 9.797 1.00 0.00 SOLV H -ATOM 621 H2 TIP3 201 23.895 13.025 10.273 1.00 0.00 SOLV H -ATOM 622 OH2 TIP3 202 19.831 6.734 5.543 1.00 0.00 SOLV O -ATOM 623 H1 TIP3 202 19.557 7.625 5.838 1.00 0.00 SOLV H -ATOM 624 H2 TIP3 202 19.101 6.533 4.934 1.00 0.00 SOLV H -ATOM 625 OH2 TIP3 203 20.334 9.161 8.444 1.00 0.00 SOLV O -ATOM 626 H1 TIP3 203 20.689 8.260 8.582 1.00 0.00 SOLV H -ATOM 627 H2 TIP3 203 21.122 9.714 8.653 1.00 0.00 SOLV H -ATOM 628 OH2 TIP3 204 24.203 3.678 8.315 1.00 0.00 SOLV O -ATOM 629 H1 TIP3 204 24.847 4.283 7.917 1.00 0.00 SOLV H -ATOM 630 H2 TIP3 204 23.717 3.364 7.530 1.00 0.00 SOLV H -ATOM 631 OH2 TIP3 205 21.089 6.531 8.987 1.00 0.00 SOLV O -ATOM 632 H1 TIP3 205 21.687 6.029 9.576 1.00 0.00 SOLV H -ATOM 633 H2 TIP3 205 21.459 6.271 8.116 1.00 0.00 SOLV H -ATOM 634 OH2 TIP3 206 25.328 8.075 8.674 1.00 0.00 SOLV O -ATOM 635 H1 TIP3 206 26.115 7.773 9.176 1.00 0.00 SOLV H -ATOM 636 H2 TIP3 206 25.154 7.274 8.145 1.00 0.00 SOLV H -ATOM 637 OH2 TIP3 207 23.134 3.287 12.671 1.00 0.00 SOLV O -ATOM 638 H1 TIP3 207 22.861 3.830 11.908 1.00 0.00 SOLV H -ATOM 639 H2 TIP3 207 22.445 3.532 13.326 1.00 0.00 SOLV H -ATOM 640 OH2 TIP3 208 25.493 11.067 12.397 1.00 0.00 SOLV O -ATOM 641 H1 TIP3 208 25.070 11.780 12.922 1.00 0.00 SOLV H -ATOM 642 H2 TIP3 208 25.693 11.577 11.581 1.00 0.00 SOLV H -ATOM 643 OH2 TIP3 209 22.777 4.781 10.336 1.00 0.00 SOLV O -ATOM 644 H1 TIP3 209 23.441 5.295 10.852 1.00 0.00 SOLV H -ATOM 645 H2 TIP3 209 23.359 4.334 9.673 1.00 0.00 SOLV H -ATOM 646 OH2 TIP3 210 24.318 13.181 13.651 1.00 0.00 SOLV O -ATOM 647 H1 TIP3 210 24.390 14.137 13.449 1.00 0.00 SOLV H -ATOM 648 H2 TIP3 210 23.355 13.117 13.825 1.00 0.00 SOLV H -ATOM 649 OH2 TIP3 211 20.065 12.799 4.314 1.00 0.00 SOLV O -ATOM 650 H1 TIP3 211 20.004 13.286 3.469 1.00 0.00 SOLV H -ATOM 651 H2 TIP3 211 20.291 13.525 4.934 1.00 0.00 SOLV H -ATOM 652 OH2 TIP3 212 24.418 10.225 7.216 1.00 0.00 SOLV O -ATOM 653 H1 TIP3 212 24.296 9.908 6.298 1.00 0.00 SOLV H -ATOM 654 H2 TIP3 212 24.869 9.461 7.636 1.00 0.00 SOLV H -ATOM 655 OH2 TIP3 213 25.709 12.829 10.360 1.00 0.00 SOLV O -ATOM 656 H1 TIP3 213 25.908 12.539 9.436 1.00 0.00 SOLV H -ATOM 657 H2 TIP3 213 26.465 13.431 10.525 1.00 0.00 SOLV H -ATOM 658 OH2 TIP3 214 24.376 8.885 11.210 1.00 0.00 SOLV O -ATOM 659 H1 TIP3 214 24.861 8.712 10.377 1.00 0.00 SOLV H -ATOM 660 H2 TIP3 214 24.904 9.628 11.590 1.00 0.00 SOLV H -ATOM 661 OH2 TIP3 215 25.660 13.294 16.045 1.00 0.00 SOLV O -ATOM 662 H1 TIP3 215 25.048 14.014 16.305 1.00 0.00 SOLV H -ATOM 663 H2 TIP3 215 25.355 13.150 15.128 1.00 0.00 SOLV H -ATOM 664 OH2 TIP3 216 22.711 9.082 15.565 1.00 0.00 SOLV O -ATOM 665 H1 TIP3 216 22.790 10.010 15.868 1.00 0.00 SOLV H -ATOM 666 H2 TIP3 216 21.820 9.109 15.162 1.00 0.00 SOLV H -ATOM 667 OH2 TIP3 217 23.788 15.249 16.369 1.00 0.00 SOLV O -ATOM 668 H1 TIP3 217 23.782 15.527 15.434 1.00 0.00 SOLV H -ATOM 669 H2 TIP3 217 22.830 15.148 16.574 1.00 0.00 SOLV H -ATOM 670 OH2 TIP3 218 23.732 9.250 4.657 1.00 0.00 SOLV O -ATOM 671 H1 TIP3 218 23.118 9.909 4.265 1.00 0.00 SOLV H -ATOM 672 H2 TIP3 218 23.172 8.468 4.680 1.00 0.00 SOLV H -ATOM 673 OH2 TIP3 219 19.488 11.698 14.104 1.00 0.00 SOLV O -ATOM 674 H1 TIP3 219 19.120 11.777 13.193 1.00 0.00 SOLV H -ATOM 675 H2 TIP3 219 19.689 10.739 14.160 1.00 0.00 SOLV H -ATOM 676 OH2 TIP3 220 19.605 14.403 10.520 1.00 0.00 SOLV O -ATOM 677 H1 TIP3 220 20.541 14.258 10.721 1.00 0.00 SOLV H -ATOM 678 H2 TIP3 220 19.361 15.093 11.157 1.00 0.00 SOLV H -ATOM 679 OH2 TIP3 221 22.607 16.854 6.862 1.00 0.00 SOLV O -ATOM 680 H1 TIP3 221 22.795 16.481 7.753 1.00 0.00 SOLV H -ATOM 681 H2 TIP3 221 22.001 16.179 6.492 1.00 0.00 SOLV H -ATOM 682 OH2 TIP3 222 21.732 13.241 14.516 1.00 0.00 SOLV O -ATOM 683 H1 TIP3 222 22.009 12.811 15.349 1.00 0.00 SOLV H -ATOM 684 H2 TIP3 222 20.915 12.737 14.319 1.00 0.00 SOLV H -ATOM 685 OH2 TIP3 223 24.053 1.067 11.438 1.00 0.00 SOLV O -ATOM 686 H1 TIP3 223 23.516 1.116 10.624 1.00 0.00 SOLV H -ATOM 687 H2 TIP3 223 23.675 1.815 11.941 1.00 0.00 SOLV H -ATOM 688 OH2 TIP3 224 24.257 6.219 12.097 1.00 0.00 SOLV O -ATOM 689 H1 TIP3 224 23.616 6.376 12.822 1.00 0.00 SOLV H -ATOM 690 H2 TIP3 224 24.437 7.126 11.786 1.00 0.00 SOLV H -ATOM 691 OH2 TIP3 225 24.871 6.039 6.810 1.00 0.00 SOLV O -ATOM 692 H1 TIP3 225 23.888 6.041 6.854 1.00 0.00 SOLV H -ATOM 693 H2 TIP3 225 24.995 5.775 5.874 1.00 0.00 SOLV H -ATOM 694 OH2 TIP3 226 22.198 6.644 13.886 1.00 0.00 SOLV O -ATOM 695 H1 TIP3 226 22.371 6.961 14.786 1.00 0.00 SOLV H -ATOM 696 H2 TIP3 226 21.823 5.755 14.061 1.00 0.00 SOLV H -ATOM 697 OH2 TIP3 227 25.755 4.612 0.828 1.00 0.00 SOLV O -ATOM 698 H1 TIP3 227 25.460 3.972 1.505 1.00 0.00 SOLV H -ATOM 699 H2 TIP3 227 25.139 4.439 0.106 1.00 0.00 SOLV H -ATOM 700 OH2 TIP3 228 19.052 3.268 7.698 1.00 0.00 SOLV O -ATOM 701 H1 TIP3 228 19.491 3.313 8.577 1.00 0.00 SOLV H -ATOM 702 H2 TIP3 228 19.214 4.148 7.343 1.00 0.00 SOLV H -ATOM 703 OH2 TIP3 229 19.534 4.392 3.119 1.00 0.00 SOLV O -ATOM 704 H1 TIP3 229 20.275 4.793 2.615 1.00 0.00 SOLV H -ATOM 705 H2 TIP3 229 19.013 5.191 3.332 1.00 0.00 SOLV H -ATOM 706 OH2 TIP3 230 22.138 5.714 6.611 1.00 0.00 SOLV O -ATOM 707 H1 TIP3 230 21.363 6.023 6.086 1.00 0.00 SOLV H -ATOM 708 H2 TIP3 230 22.199 4.770 6.351 1.00 0.00 SOLV H -ATOM 709 OH2 TIP3 231 25.424 5.571 4.154 1.00 0.00 SOLV O -ATOM 710 H1 TIP3 231 26.386 5.717 4.218 1.00 0.00 SOLV H -ATOM 711 H2 TIP3 231 25.164 6.211 3.453 1.00 0.00 SOLV H -ATOM 712 OH2 TIP3 232 24.662 6.938 1.914 1.00 0.00 SOLV O -ATOM 713 H1 TIP3 232 23.761 6.908 1.564 1.00 0.00 SOLV H -ATOM 714 H2 TIP3 232 25.104 6.256 1.369 1.00 0.00 SOLV H -ATOM 715 OH2 TIP3 233 22.486 11.600 16.792 1.00 0.00 SOLV O -ATOM 716 H1 TIP3 233 23.146 11.470 17.502 1.00 0.00 SOLV H -ATOM 717 H2 TIP3 233 21.684 11.790 17.317 1.00 0.00 SOLV H -ATOM 718 OH2 TIP3 234 22.746 3.081 5.984 1.00 0.00 SOLV O -ATOM 719 H1 TIP3 234 22.383 2.205 6.244 1.00 0.00 SOLV H -ATOM 720 H2 TIP3 234 23.009 2.904 5.069 1.00 0.00 SOLV H -ATOM 721 OH2 TIP3 235 22.578 10.487 9.239 1.00 0.00 SOLV O -ATOM 722 H1 TIP3 235 23.196 10.477 8.476 1.00 0.00 SOLV H -ATOM 723 H2 TIP3 235 23.075 9.987 9.904 1.00 0.00 SOLV H -ATOM 724 OH2 TIP3 236 19.954 9.072 14.882 1.00 0.00 SOLV O -ATOM 725 H1 TIP3 236 19.759 8.749 15.781 1.00 0.00 SOLV H -ATOM 726 H2 TIP3 236 19.293 8.576 14.376 1.00 0.00 SOLV H -ATOM 727 OH2 TIP3 237 25.129 14.588 6.665 1.00 0.00 SOLV O -ATOM 728 H1 TIP3 237 25.304 15.406 6.165 1.00 0.00 SOLV H -ATOM 729 H2 TIP3 237 24.218 14.714 6.944 1.00 0.00 SOLV H -ATOM 730 OH2 TIP3 238 20.884 8.708 1.958 1.00 0.00 SOLV O -ATOM 731 H1 TIP3 238 21.335 9.449 2.416 1.00 0.00 SOLV H -ATOM 732 H2 TIP3 238 19.973 8.809 2.312 1.00 0.00 SOLV H -ATOM 733 OH2 TIP3 239 26.182 12.302 7.778 1.00 0.00 SOLV O -ATOM 734 H1 TIP3 239 25.870 13.074 7.263 1.00 0.00 SOLV H -ATOM 735 H2 TIP3 239 25.609 11.590 7.441 1.00 0.00 SOLV H -ATOM 736 OH2 TIP3 240 25.090 17.301 5.724 1.00 0.00 SOLV O -ATOM 737 H1 TIP3 240 24.176 17.260 6.069 1.00 0.00 SOLV H -ATOM 738 H2 TIP3 240 25.450 18.051 6.248 1.00 0.00 SOLV H -ATOM 739 OH2 TIP3 241 21.117 4.103 14.302 1.00 0.00 SOLV O -ATOM 740 H1 TIP3 241 20.170 4.317 14.167 1.00 0.00 SOLV H -ATOM 741 H2 TIP3 241 21.081 3.450 15.024 1.00 0.00 SOLV H -ATOM 742 OH2 TIP3 242 21.268 15.856 12.784 1.00 0.00 SOLV O -ATOM 743 H1 TIP3 242 21.477 15.074 13.324 1.00 0.00 SOLV H -ATOM 744 H2 TIP3 242 21.388 16.579 13.418 1.00 0.00 SOLV H -ATOM 745 OH2 TIP3 243 26.803 14.573 -0.552 1.00 0.00 SOLV O -ATOM 746 H1 TIP3 243 26.671 13.609 -0.468 1.00 0.00 SOLV H -ATOM 747 H2 TIP3 243 26.780 14.865 0.368 1.00 0.00 SOLV H -ATOM 748 OH2 TIP3 244 25.566 14.100 2.585 1.00 0.00 SOLV O -ATOM 749 H1 TIP3 244 26.457 13.715 2.633 1.00 0.00 SOLV H -ATOM 750 H2 TIP3 244 25.743 15.017 2.872 1.00 0.00 SOLV H -ATOM 751 OH2 TIP3 245 21.918 10.927 3.421 1.00 0.00 SOLV O -ATOM 752 H1 TIP3 245 21.246 11.461 3.898 1.00 0.00 SOLV H -ATOM 753 H2 TIP3 245 22.409 11.646 2.982 1.00 0.00 SOLV H -ATOM 754 OH2 TIP3 246 26.177 16.716 3.272 1.00 0.00 SOLV O -ATOM 755 H1 TIP3 246 25.943 17.476 2.706 1.00 0.00 SOLV H -ATOM 756 H2 TIP3 246 25.744 16.954 4.125 1.00 0.00 SOLV H -ATOM 757 OH2 TIP3 247 24.717 3.200 2.997 1.00 0.00 SOLV O -ATOM 758 H1 TIP3 247 24.823 4.047 3.483 1.00 0.00 SOLV H -ATOM 759 H2 TIP3 247 25.483 2.701 3.354 1.00 0.00 SOLV H -ATOM 760 OH2 TIP3 248 22.970 13.251 2.062 1.00 0.00 SOLV O -ATOM 761 H1 TIP3 248 23.822 13.643 2.362 1.00 0.00 SOLV H -ATOM 762 H2 TIP3 248 23.342 12.518 1.524 1.00 0.00 SOLV H -ATOM 763 OH2 TIP3 249 21.297 5.934 1.514 1.00 0.00 SOLV O -ATOM 764 H1 TIP3 249 21.182 6.899 1.585 1.00 0.00 SOLV H -ATOM 765 H2 TIP3 249 21.562 5.820 0.579 1.00 0.00 SOLV H -ATOM 766 OH2 TIP3 250 22.009 1.116 9.430 1.00 0.00 SOLV O -ATOM 767 H1 TIP3 250 22.077 1.070 8.456 1.00 0.00 SOLV H -ATOM 768 H2 TIP3 250 21.595 0.245 9.607 1.00 0.00 SOLV H -ATOM 769 OH2 TIP3 251 20.622 15.121 5.839 1.00 0.00 SOLV O -ATOM 770 H1 TIP3 251 20.078 15.487 6.560 1.00 0.00 SOLV H -ATOM 771 H2 TIP3 251 20.437 15.749 5.105 1.00 0.00 SOLV H -ATOM 772 OH2 TIP3 252 20.522 18.135 17.507 1.00 0.00 SOLV O -ATOM 773 H1 TIP3 252 21.064 17.845 18.283 1.00 0.00 SOLV H -ATOM 774 H2 TIP3 252 20.439 17.290 17.040 1.00 0.00 SOLV H -ATOM 775 OH2 TIP3 253 24.526 16.572 18.659 1.00 0.00 SOLV O -ATOM 776 H1 TIP3 253 25.353 16.103 18.879 1.00 0.00 SOLV H -ATOM 777 H2 TIP3 253 24.306 16.140 17.807 1.00 0.00 SOLV H -ATOM 778 OH2 TIP3 254 20.045 11.713 18.137 1.00 0.00 SOLV O -ATOM 779 H1 TIP3 254 20.114 10.738 18.042 1.00 0.00 SOLV H -ATOM 780 H2 TIP3 254 19.280 11.915 17.559 1.00 0.00 SOLV H -ATOM 781 OH2 TIP3 255 24.188 11.101 1.038 1.00 0.00 SOLV O -ATOM 782 H1 TIP3 255 24.706 10.476 1.577 1.00 0.00 SOLV H -ATOM 783 H2 TIP3 255 24.834 11.370 0.359 1.00 0.00 SOLV H -ATOM 784 OH2 TIP3 256 26.224 10.855 17.021 1.00 0.00 SOLV O -ATOM 785 H1 TIP3 256 26.018 11.682 16.521 1.00 0.00 SOLV H -ATOM 786 H2 TIP3 256 26.748 10.349 16.370 1.00 0.00 SOLV H -ATOM 787 OH2 TIP3 257 20.738 9.098 17.813 1.00 0.00 SOLV O -ATOM 788 H1 TIP3 257 21.619 8.950 17.438 1.00 0.00 SOLV H -ATOM 789 H2 TIP3 257 20.866 8.870 18.757 1.00 0.00 SOLV H -ATOM 790 OH2 TIP3 258 25.688 9.381 2.600 1.00 0.00 SOLV O -ATOM 791 H1 TIP3 258 25.232 9.465 3.459 1.00 0.00 SOLV H -ATOM 792 H2 TIP3 258 25.385 8.493 2.317 1.00 0.00 SOLV H -ATOM 793 OH2 TIP3 259 25.266 8.035 14.745 1.00 0.00 SOLV O -ATOM 794 H1 TIP3 259 24.420 8.431 15.038 1.00 0.00 SOLV H -ATOM 795 H2 TIP3 259 25.312 8.313 13.821 1.00 0.00 SOLV H -ATOM 796 OH2 TIP3 260 24.620 5.497 15.658 1.00 0.00 SOLV O -ATOM 797 H1 TIP3 260 25.110 4.871 15.093 1.00 0.00 SOLV H -ATOM 798 H2 TIP3 260 25.000 6.348 15.362 1.00 0.00 SOLV H -ATOM 799 OH2 TIP3 261 25.689 4.026 13.450 1.00 0.00 SOLV O -ATOM 800 H1 TIP3 261 25.858 4.739 12.815 1.00 0.00 SOLV H -ATOM 801 H2 TIP3 261 24.766 3.795 13.221 1.00 0.00 SOLV H -ATOM 802 OH2 TIP3 262 23.826 5.638 18.245 1.00 0.00 SOLV O -ATOM 803 H1 TIP3 262 23.028 5.081 18.174 1.00 0.00 SOLV H -ATOM 804 H2 TIP3 262 24.129 5.641 17.305 1.00 0.00 SOLV H -ATOM 805 OH2 TIP3 263 26.011 1.225 13.395 1.00 0.00 SOLV O -ATOM 806 H1 TIP3 263 26.165 2.189 13.472 1.00 0.00 SOLV H -ATOM 807 H2 TIP3 263 25.464 1.179 12.589 1.00 0.00 SOLV H -ATOM 808 OH2 TIP3 264 21.538 4.032 18.281 1.00 0.00 SOLV O -ATOM 809 H1 TIP3 264 21.528 3.318 17.605 1.00 0.00 SOLV H -ATOM 810 H2 TIP3 264 21.770 3.500 19.073 1.00 0.00 SOLV H -ATOM 811 OH2 TIP3 265 26.154 19.154 1.818 1.00 0.00 SOLV O -ATOM 812 H1 TIP3 265 27.056 19.274 2.180 1.00 0.00 SOLV H -ATOM 813 H2 TIP3 265 25.721 19.972 2.097 1.00 0.00 SOLV H -ATOM 814 OH2 TIP3 266 20.310 13.799 1.657 1.00 0.00 SOLV O -ATOM 815 H1 TIP3 266 21.279 13.763 1.825 1.00 0.00 SOLV H -ATOM 816 H2 TIP3 266 20.242 13.228 0.883 1.00 0.00 SOLV H -ATOM 817 OH2 TIP3 267 19.070 18.443 6.875 1.00 0.00 SOLV O -ATOM 818 H1 TIP3 267 18.454 18.153 6.162 1.00 0.00 SOLV H -ATOM 819 H2 TIP3 267 19.161 17.605 7.376 1.00 0.00 SOLV H -ATOM 820 OH2 TIP3 268 19.641 16.110 8.238 1.00 0.00 SOLV O -ATOM 821 H1 TIP3 268 19.343 15.316 8.723 1.00 0.00 SOLV H -ATOM 822 H2 TIP3 268 20.152 16.544 8.944 1.00 0.00 SOLV H -ATOM 823 OH2 TIP3 269 19.424 9.553 10.969 1.00 0.00 SOLV O -ATOM 824 H1 TIP3 269 19.613 9.461 10.010 1.00 0.00 SOLV H -ATOM 825 H2 TIP3 269 20.294 9.274 11.345 1.00 0.00 SOLV H -ATOM 826 OH2 TIP3 270 19.334 5.103 16.911 1.00 0.00 SOLV O -ATOM 827 H1 TIP3 270 20.131 4.843 17.412 1.00 0.00 SOLV H -ATOM 828 H2 TIP3 270 18.796 4.287 16.991 1.00 0.00 SOLV H -ATOM 829 OH2 TIP3 271 20.451 3.319 10.056 1.00 0.00 SOLV O -ATOM 830 H1 TIP3 271 20.946 2.486 9.901 1.00 0.00 SOLV H -ATOM 831 H2 TIP3 271 21.198 3.930 10.210 1.00 0.00 SOLV H -ATOM 832 OH2 TIP3 272 18.755 6.300 10.513 1.00 0.00 SOLV O -ATOM 833 H1 TIP3 272 19.480 6.259 9.860 1.00 0.00 SOLV H -ATOM 834 H2 TIP3 272 19.052 7.032 11.064 1.00 0.00 SOLV H -ATOM 835 OH2 TIP3 273 19.219 2.071 4.570 1.00 0.00 SOLV O -ATOM 836 H1 TIP3 273 18.376 2.300 4.994 1.00 0.00 SOLV H -ATOM 837 H2 TIP3 273 19.470 2.943 4.198 1.00 0.00 SOLV H -ATOM 838 OH2 TIP3 274 18.857 0.580 12.442 1.00 0.00 SOLV O -ATOM 839 H1 TIP3 274 18.608 0.670 13.375 1.00 0.00 SOLV H -ATOM 840 H2 TIP3 274 18.708 1.491 12.126 1.00 0.00 SOLV H -ATOM 841 OH2 TIP3 275 21.214 15.089 17.302 1.00 0.00 SOLV O -ATOM 842 H1 TIP3 275 20.291 15.008 16.983 1.00 0.00 SOLV H -ATOM 843 H2 TIP3 275 21.106 14.941 18.252 1.00 0.00 SOLV H -ATOM 844 OH2 TIP3 276 24.599 15.897 13.737 1.00 0.00 SOLV O -ATOM 845 H1 TIP3 276 24.356 16.789 13.407 1.00 0.00 SOLV H -ATOM 846 H2 TIP3 276 25.558 15.982 13.766 1.00 0.00 SOLV H -ATOM 847 OH2 TIP3 277 21.630 18.812 13.893 1.00 0.00 SOLV O -ATOM 848 H1 TIP3 277 20.763 19.085 13.528 1.00 0.00 SOLV H -ATOM 849 H2 TIP3 277 21.675 19.383 14.683 1.00 0.00 SOLV H -ATOM 850 OH2 TIP3 278 24.253 18.516 13.059 1.00 0.00 SOLV O -ATOM 851 H1 TIP3 278 23.325 18.662 13.347 1.00 0.00 SOLV H -ATOM 852 H2 TIP3 278 24.233 18.945 12.173 1.00 0.00 SOLV H -ATOM 853 OH2 TIP3 279 21.170 17.202 10.355 1.00 0.00 SOLV O -ATOM 854 H1 TIP3 279 21.242 16.806 11.253 1.00 0.00 SOLV H -ATOM 855 H2 TIP3 279 21.967 16.791 9.946 1.00 0.00 SOLV H -ATOM 856 OH2 TIP3 280 23.247 15.807 9.290 1.00 0.00 SOLV O -ATOM 857 H1 TIP3 280 23.124 14.873 9.581 1.00 0.00 SOLV H -ATOM 858 H2 TIP3 280 24.153 15.985 9.638 1.00 0.00 SOLV H -ATOM 859 OH2 TIP3 281 25.761 16.251 10.312 1.00 0.00 SOLV O -ATOM 860 H1 TIP3 281 26.443 15.587 10.528 1.00 0.00 SOLV H -ATOM 861 H2 TIP3 281 26.151 17.063 10.655 1.00 0.00 SOLV H -ATOM 862 OH2 TIP3 282 21.955 0.540 6.707 1.00 0.00 SOLV O -ATOM 863 H1 TIP3 282 21.097 0.345 6.277 1.00 0.00 SOLV H -ATOM 864 H2 TIP3 282 22.322 -0.358 6.712 1.00 0.00 SOLV H -ATOM 865 OH2 TIP3 283 20.205 0.633 2.334 1.00 0.00 SOLV O -ATOM 866 H1 TIP3 283 20.977 1.222 2.179 1.00 0.00 SOLV H -ATOM 867 H2 TIP3 283 19.745 1.129 3.032 1.00 0.00 SOLV H -ATOM 868 OH2 TIP3 284 26.663 0.729 7.146 1.00 0.00 SOLV O -ATOM 869 H1 TIP3 284 26.989 1.651 7.128 1.00 0.00 SOLV H -ATOM 870 H2 TIP3 284 25.931 0.779 7.783 1.00 0.00 SOLV H -ATOM 871 OH2 TIP3 285 20.235 16.801 3.761 1.00 0.00 SOLV O -ATOM 872 H1 TIP3 285 19.553 16.576 3.115 1.00 0.00 SOLV H -ATOM 873 H2 TIP3 285 20.257 17.776 3.671 1.00 0.00 SOLV H -ATOM 874 OH2 TIP3 286 22.395 2.186 1.908 1.00 0.00 SOLV O -ATOM 875 H1 TIP3 286 22.619 2.215 0.970 1.00 0.00 SOLV H -ATOM 876 H2 TIP3 286 23.213 2.526 2.325 1.00 0.00 SOLV H -ATOM 877 OH2 TIP3 287 21.532 1.934 16.499 1.00 0.00 SOLV O -ATOM 878 H1 TIP3 287 20.776 1.382 16.751 1.00 0.00 SOLV H -ATOM 879 H2 TIP3 287 22.261 1.450 16.938 1.00 0.00 SOLV H -ATOM 880 OH2 TIP3 288 23.408 0.505 18.048 1.00 0.00 SOLV O -ATOM 881 H1 TIP3 288 24.331 0.520 17.757 1.00 0.00 SOLV H -ATOM 882 H2 TIP3 288 23.276 -0.465 18.128 1.00 0.00 SOLV H -ATOM 883 OH2 TIP3 289 22.082 17.022 1.373 1.00 0.00 SOLV O -ATOM 884 H1 TIP3 289 21.686 17.749 1.871 1.00 0.00 SOLV H -ATOM 885 H2 TIP3 289 22.151 16.331 2.045 1.00 0.00 SOLV H -ATOM 886 OH2 TIP3 290 0.242 25.340 5.947 1.00 0.00 SOLV O -ATOM 887 H1 TIP3 290 -0.021 26.227 6.274 1.00 0.00 SOLV H -ATOM 888 H2 TIP3 290 -0.428 24.792 6.391 1.00 0.00 SOLV H -ATOM 889 OH2 TIP3 291 18.191 21.963 11.866 1.00 0.00 SOLV O -ATOM 890 H1 TIP3 291 18.380 22.706 12.477 1.00 0.00 SOLV H -ATOM 891 H2 TIP3 291 18.806 22.165 11.129 1.00 0.00 SOLV H -ATOM 892 OH2 TIP3 292 12.140 24.858 10.831 1.00 0.00 SOLV O -ATOM 893 H1 TIP3 292 12.361 23.917 10.951 1.00 0.00 SOLV H -ATOM 894 H2 TIP3 292 12.102 24.921 9.852 1.00 0.00 SOLV H -ATOM 895 OH2 TIP3 293 6.039 22.908 8.188 1.00 0.00 SOLV O -ATOM 896 H1 TIP3 293 5.993 23.820 7.824 1.00 0.00 SOLV H -ATOM 897 H2 TIP3 293 5.361 22.469 7.642 1.00 0.00 SOLV H -ATOM 898 OH2 TIP3 294 13.545 23.061 6.536 1.00 0.00 SOLV O -ATOM 899 H1 TIP3 294 13.945 22.827 7.406 1.00 0.00 SOLV H -ATOM 900 H2 TIP3 294 14.285 23.510 6.091 1.00 0.00 SOLV H -ATOM 901 OH2 TIP3 295 2.471 25.384 9.219 1.00 0.00 SOLV O -ATOM 902 H1 TIP3 295 3.142 24.760 9.571 1.00 0.00 SOLV H -ATOM 903 H2 TIP3 295 2.475 25.138 8.274 1.00 0.00 SOLV H -ATOM 904 OH2 TIP3 296 18.658 23.786 13.898 1.00 0.00 SOLV O -ATOM 905 H1 TIP3 296 17.904 24.378 13.690 1.00 0.00 SOLV H -ATOM 906 H2 TIP3 296 18.837 24.026 14.828 1.00 0.00 SOLV H -ATOM 907 OH2 TIP3 297 4.381 21.966 12.492 1.00 0.00 SOLV O -ATOM 908 H1 TIP3 297 4.163 22.677 11.857 1.00 0.00 SOLV H -ATOM 909 H2 TIP3 297 3.661 22.056 13.150 1.00 0.00 SOLV H -ATOM 910 OH2 TIP3 298 14.402 22.881 9.115 1.00 0.00 SOLV O -ATOM 911 H1 TIP3 298 13.766 22.590 9.803 1.00 0.00 SOLV H -ATOM 912 H2 TIP3 298 15.101 23.307 9.649 1.00 0.00 SOLV H -ATOM 913 OH2 TIP3 299 4.410 23.726 10.310 1.00 0.00 SOLV O -ATOM 914 H1 TIP3 299 4.976 24.334 10.834 1.00 0.00 SOLV H -ATOM 915 H2 TIP3 299 5.055 23.361 9.668 1.00 0.00 SOLV H -ATOM 916 OH2 TIP3 300 15.485 21.564 12.637 1.00 0.00 SOLV O -ATOM 917 H1 TIP3 300 14.872 21.774 11.918 1.00 0.00 SOLV H -ATOM 918 H2 TIP3 300 16.361 21.664 12.207 1.00 0.00 SOLV H -ATOM 919 OH2 TIP3 301 7.929 18.959 9.952 1.00 0.00 SOLV O -ATOM 920 H1 TIP3 301 7.623 18.033 10.062 1.00 0.00 SOLV H -ATOM 921 H2 TIP3 301 7.130 19.439 10.264 1.00 0.00 SOLV H -ATOM 922 OH2 TIP3 302 10.087 26.295 0.918 1.00 0.00 SOLV O -ATOM 923 H1 TIP3 302 10.494 26.892 1.556 1.00 0.00 SOLV H -ATOM 924 H2 TIP3 302 10.830 25.766 0.610 1.00 0.00 SOLV H -ATOM 925 OH2 TIP3 303 14.476 26.850 14.574 1.00 0.00 SOLV O -ATOM 926 H1 TIP3 303 14.143 27.698 14.896 1.00 0.00 SOLV H -ATOM 927 H2 TIP3 303 13.659 26.482 14.164 1.00 0.00 SOLV H -ATOM 928 OH2 TIP3 304 16.645 19.164 2.795 1.00 0.00 SOLV O -ATOM 929 H1 TIP3 304 15.746 19.380 3.119 1.00 0.00 SOLV H -ATOM 930 H2 TIP3 304 16.943 20.024 2.439 1.00 0.00 SOLV H -ATOM 931 OH2 TIP3 305 15.723 25.195 16.528 1.00 0.00 SOLV O -ATOM 932 H1 TIP3 305 15.142 25.619 15.871 1.00 0.00 SOLV H -ATOM 933 H2 TIP3 305 15.670 24.257 16.257 1.00 0.00 SOLV H -ATOM 934 OH2 TIP3 306 5.529 20.005 10.919 1.00 0.00 SOLV O -ATOM 935 H1 TIP3 306 4.772 19.930 10.298 1.00 0.00 SOLV H -ATOM 936 H2 TIP3 306 5.244 20.793 11.427 1.00 0.00 SOLV H -ATOM 937 OH2 TIP3 307 10.252 19.796 14.023 1.00 0.00 SOLV O -ATOM 938 H1 TIP3 307 10.717 19.344 14.754 1.00 0.00 SOLV H -ATOM 939 H2 TIP3 307 9.309 19.669 14.266 1.00 0.00 SOLV H -ATOM 940 OH2 TIP3 308 13.165 23.812 15.075 1.00 0.00 SOLV O -ATOM 941 H1 TIP3 308 12.532 23.649 15.812 1.00 0.00 SOLV H -ATOM 942 H2 TIP3 308 12.701 24.481 14.530 1.00 0.00 SOLV H -ATOM 943 OH2 TIP3 309 10.178 22.362 1.600 1.00 0.00 SOLV O -ATOM 944 H1 TIP3 309 9.615 22.110 2.357 1.00 0.00 SOLV H -ATOM 945 H2 TIP3 309 9.515 22.447 0.895 1.00 0.00 SOLV H -ATOM 946 OH2 TIP3 310 5.634 25.433 12.057 1.00 0.00 SOLV O -ATOM 947 H1 TIP3 310 4.973 25.306 12.778 1.00 0.00 SOLV H -ATOM 948 H2 TIP3 310 5.513 26.377 11.834 1.00 0.00 SOLV H -ATOM 949 OH2 TIP3 311 5.429 25.268 7.019 1.00 0.00 SOLV O -ATOM 950 H1 TIP3 311 4.471 25.144 6.877 1.00 0.00 SOLV H -ATOM 951 H2 TIP3 311 5.763 25.127 6.112 1.00 0.00 SOLV H -ATOM 952 OH2 TIP3 312 11.003 25.765 5.743 1.00 0.00 SOLV O -ATOM 953 H1 TIP3 312 10.759 26.706 5.713 1.00 0.00 SOLV H -ATOM 954 H2 TIP3 312 11.705 25.693 5.067 1.00 0.00 SOLV H -ATOM 955 OH2 TIP3 313 10.390 25.900 16.564 1.00 0.00 SOLV O -ATOM 956 H1 TIP3 313 9.791 25.282 17.036 1.00 0.00 SOLV H -ATOM 957 H2 TIP3 313 11.167 25.877 17.146 1.00 0.00 SOLV H -ATOM 958 OH2 TIP3 314 12.118 24.792 8.124 1.00 0.00 SOLV O -ATOM 959 H1 TIP3 314 11.587 25.239 7.435 1.00 0.00 SOLV H -ATOM 960 H2 TIP3 314 12.509 24.076 7.581 1.00 0.00 SOLV H -ATOM 961 OH2 TIP3 315 3.644 24.776 13.843 1.00 0.00 SOLV O -ATOM 962 H1 TIP3 315 2.955 25.343 14.200 1.00 0.00 SOLV H -ATOM 963 H2 TIP3 315 3.339 23.890 14.124 1.00 0.00 SOLV H -ATOM 964 OH2 TIP3 316 7.485 22.546 0.307 1.00 0.00 SOLV O -ATOM 965 H1 TIP3 316 6.873 22.338 1.035 1.00 0.00 SOLV H -ATOM 966 H2 TIP3 316 6.996 23.266 -0.135 1.00 0.00 SOLV H -ATOM 967 OH2 TIP3 317 0.446 22.155 7.076 1.00 0.00 SOLV O -ATOM 968 H1 TIP3 317 -0.157 22.341 7.807 1.00 0.00 SOLV H -ATOM 969 H2 TIP3 317 1.291 22.230 7.572 1.00 0.00 SOLV H -ATOM 970 OH2 TIP3 318 1.047 23.549 3.000 1.00 0.00 SOLV O -ATOM 971 H1 TIP3 318 1.848 24.023 2.705 1.00 0.00 SOLV H -ATOM 972 H2 TIP3 318 0.468 23.707 2.242 1.00 0.00 SOLV H -ATOM 973 OH2 TIP3 319 12.253 25.762 13.414 1.00 0.00 SOLV O -ATOM 974 H1 TIP3 319 12.305 25.530 12.459 1.00 0.00 SOLV H -ATOM 975 H2 TIP3 319 11.285 25.743 13.529 1.00 0.00 SOLV H -ATOM 976 OH2 TIP3 320 8.842 22.470 7.660 1.00 0.00 SOLV O -ATOM 977 H1 TIP3 320 7.933 22.589 8.010 1.00 0.00 SOLV H -ATOM 978 H2 TIP3 320 9.338 22.207 8.459 1.00 0.00 SOLV H -ATOM 979 OH2 TIP3 321 2.838 24.685 6.469 1.00 0.00 SOLV O -ATOM 980 H1 TIP3 321 1.926 24.784 6.111 1.00 0.00 SOLV H -ATOM 981 H2 TIP3 321 3.013 23.731 6.334 1.00 0.00 SOLV H -ATOM 982 OH2 TIP3 322 6.252 24.426 4.531 1.00 0.00 SOLV O -ATOM 983 H1 TIP3 322 7.213 24.417 4.725 1.00 0.00 SOLV H -ATOM 984 H2 TIP3 322 6.204 25.003 3.733 1.00 0.00 SOLV H -ATOM 985 OH2 TIP3 323 12.643 22.160 11.093 1.00 0.00 SOLV O -ATOM 986 H1 TIP3 323 12.214 22.152 11.977 1.00 0.00 SOLV H -ATOM 987 H2 TIP3 323 11.949 21.713 10.565 1.00 0.00 SOLV H -ATOM 988 OH2 TIP3 324 5.931 25.693 2.181 1.00 0.00 SOLV O -ATOM 989 H1 TIP3 324 5.087 25.594 1.723 1.00 0.00 SOLV H -ATOM 990 H2 TIP3 324 6.430 26.282 1.580 1.00 0.00 SOLV H -ATOM 991 OH2 TIP3 325 8.986 25.300 9.849 1.00 0.00 SOLV O -ATOM 992 H1 TIP3 325 9.879 24.936 9.851 1.00 0.00 SOLV H -ATOM 993 H2 TIP3 325 8.559 24.772 10.556 1.00 0.00 SOLV H -ATOM 994 OH2 TIP3 326 3.834 21.982 6.424 1.00 0.00 SOLV O -ATOM 995 H1 TIP3 326 3.421 21.119 6.639 1.00 0.00 SOLV H -ATOM 996 H2 TIP3 326 4.287 21.764 5.602 1.00 0.00 SOLV H -ATOM 997 OH2 TIP3 327 7.981 24.058 12.066 1.00 0.00 SOLV O -ATOM 998 H1 TIP3 327 7.203 24.655 12.143 1.00 0.00 SOLV H -ATOM 999 H2 TIP3 327 8.583 24.392 12.767 1.00 0.00 SOLV H -ATOM 1000 OH2 TIP3 328 12.773 22.821 2.635 1.00 0.00 SOLV O -ATOM 1001 H1 TIP3 328 11.953 22.635 2.123 1.00 0.00 SOLV H -ATOM 1002 H2 TIP3 328 12.662 23.759 2.875 1.00 0.00 SOLV H -ATOM 1003 OH2 TIP3 329 13.110 25.414 3.831 1.00 0.00 SOLV O -ATOM 1004 H1 TIP3 329 13.928 25.008 4.171 1.00 0.00 SOLV H -ATOM 1005 H2 TIP3 329 13.392 26.342 3.678 1.00 0.00 SOLV H -ATOM 1006 OH2 TIP3 330 17.656 25.339 3.458 1.00 0.00 SOLV O -ATOM 1007 H1 TIP3 330 17.446 25.162 2.510 1.00 0.00 SOLV H -ATOM 1008 H2 TIP3 330 17.368 26.279 3.513 1.00 0.00 SOLV H -ATOM 1009 OH2 TIP3 331 2.516 22.346 14.584 1.00 0.00 SOLV O -ATOM 1010 H1 TIP3 331 1.666 22.666 14.920 1.00 0.00 SOLV H -ATOM 1011 H2 TIP3 331 2.677 21.587 15.185 1.00 0.00 SOLV H -ATOM 1012 OH2 TIP3 332 11.335 22.266 13.525 1.00 0.00 SOLV O -ATOM 1013 H1 TIP3 332 12.023 22.343 14.205 1.00 0.00 SOLV H -ATOM 1014 H2 TIP3 332 10.933 21.388 13.722 1.00 0.00 SOLV H -ATOM 1015 OH2 TIP3 333 12.113 21.420 4.916 1.00 0.00 SOLV O -ATOM 1016 H1 TIP3 333 12.309 21.879 4.072 1.00 0.00 SOLV H -ATOM 1017 H2 TIP3 333 12.560 22.017 5.556 1.00 0.00 SOLV H -ATOM 1018 OH2 TIP3 334 8.875 24.014 5.322 1.00 0.00 SOLV O -ATOM 1019 H1 TIP3 334 9.606 24.660 5.419 1.00 0.00 SOLV H -ATOM 1020 H2 TIP3 334 8.874 23.611 6.217 1.00 0.00 SOLV H -ATOM 1021 OH2 TIP3 335 9.780 24.622 14.048 1.00 0.00 SOLV O -ATOM 1022 H1 TIP3 335 9.931 24.872 14.979 1.00 0.00 SOLV H -ATOM 1023 H2 TIP3 335 10.240 23.762 13.968 1.00 0.00 SOLV H -ATOM 1024 OH2 TIP3 336 9.655 20.622 5.808 1.00 0.00 SOLV O -ATOM 1025 H1 TIP3 336 9.476 21.336 6.460 1.00 0.00 SOLV H -ATOM 1026 H2 TIP3 336 10.570 20.856 5.522 1.00 0.00 SOLV H -ATOM 1027 OH2 TIP3 337 5.869 22.300 2.685 1.00 0.00 SOLV O -ATOM 1028 H1 TIP3 337 5.736 23.120 3.196 1.00 0.00 SOLV H -ATOM 1029 H2 TIP3 337 6.723 22.010 3.067 1.00 0.00 SOLV H -ATOM 1030 OH2 TIP3 338 15.593 22.628 15.207 1.00 0.00 SOLV O -ATOM 1031 H1 TIP3 338 14.675 22.973 15.153 1.00 0.00 SOLV H -ATOM 1032 H2 TIP3 338 15.672 22.234 14.315 1.00 0.00 SOLV H -ATOM 1033 OH2 TIP3 339 14.531 26.077 9.046 1.00 0.00 SOLV O -ATOM 1034 H1 TIP3 339 13.778 25.489 8.839 1.00 0.00 SOLV H -ATOM 1035 H2 TIP3 339 15.077 25.495 9.618 1.00 0.00 SOLV H -ATOM 1036 OH2 TIP3 340 2.367 25.315 1.331 1.00 0.00 SOLV O -ATOM 1037 H1 TIP3 340 1.991 26.185 1.571 1.00 0.00 SOLV H -ATOM 1038 H2 TIP3 340 2.580 25.450 0.398 1.00 0.00 SOLV H -ATOM 1039 OH2 TIP3 341 3.161 19.799 9.546 1.00 0.00 SOLV O -ATOM 1040 H1 TIP3 341 3.078 19.681 8.577 1.00 0.00 SOLV H -ATOM 1041 H2 TIP3 341 2.690 19.005 9.873 1.00 0.00 SOLV H -ATOM 1042 OH2 TIP3 342 6.192 26.423 15.195 1.00 0.00 SOLV O -ATOM 1043 H1 TIP3 342 5.578 27.077 15.539 1.00 0.00 SOLV H -ATOM 1044 H2 TIP3 342 6.768 26.970 14.622 1.00 0.00 SOLV H -ATOM 1045 OH2 TIP3 343 7.475 26.805 0.137 1.00 0.00 SOLV O -ATOM 1046 H1 TIP3 343 7.183 25.974 -0.292 1.00 0.00 SOLV H -ATOM 1047 H2 TIP3 343 8.403 26.609 0.393 1.00 0.00 SOLV H -ATOM 1048 OH2 TIP3 344 6.535 23.865 16.027 1.00 0.00 SOLV O -ATOM 1049 H1 TIP3 344 6.621 23.277 15.250 1.00 0.00 SOLV H -ATOM 1050 H2 TIP3 344 6.413 24.745 15.598 1.00 0.00 SOLV H -ATOM 1051 OH2 TIP3 345 6.807 22.234 13.736 1.00 0.00 SOLV O -ATOM 1052 H1 TIP3 345 7.318 22.728 13.060 1.00 0.00 SOLV H -ATOM 1053 H2 TIP3 345 5.931 22.175 13.299 1.00 0.00 SOLV H -ATOM 1054 OH2 TIP3 346 12.689 25.241 18.449 1.00 0.00 SOLV O -ATOM 1055 H1 TIP3 346 12.537 24.308 18.216 1.00 0.00 SOLV H -ATOM 1056 H2 TIP3 346 13.636 25.328 18.266 1.00 0.00 SOLV H -ATOM 1057 OH2 TIP3 347 4.887 24.572 18.146 1.00 0.00 SOLV O -ATOM 1058 H1 TIP3 347 4.119 23.959 18.143 1.00 0.00 SOLV H -ATOM 1059 H2 TIP3 347 5.361 24.281 17.335 1.00 0.00 SOLV H -ATOM 1060 OH2 TIP3 348 7.465 19.647 14.314 1.00 0.00 SOLV O -ATOM 1061 H1 TIP3 348 7.253 20.591 14.135 1.00 0.00 SOLV H -ATOM 1062 H2 TIP3 348 6.712 19.196 13.885 1.00 0.00 SOLV H -ATOM 1063 OH2 TIP3 349 8.887 23.783 17.527 1.00 0.00 SOLV O -ATOM 1064 H1 TIP3 349 8.485 23.550 18.385 1.00 0.00 SOLV H -ATOM 1065 H2 TIP3 349 8.081 23.767 16.969 1.00 0.00 SOLV H -ATOM 1066 OH2 TIP3 350 11.510 23.022 17.036 1.00 0.00 SOLV O -ATOM 1067 H1 TIP3 350 10.568 23.102 17.297 1.00 0.00 SOLV H -ATOM 1068 H2 TIP3 350 11.872 22.402 17.700 1.00 0.00 SOLV H -ATOM 1069 OH2 TIP3 351 13.187 21.871 18.923 1.00 0.00 SOLV O -ATOM 1070 H1 TIP3 351 13.175 20.899 18.793 1.00 0.00 SOLV H -ATOM 1071 H2 TIP3 351 12.946 21.975 19.866 1.00 0.00 SOLV H -ATOM 1072 OH2 TIP3 352 2.972 22.511 18.146 1.00 0.00 SOLV O -ATOM 1073 H1 TIP3 352 2.925 21.732 17.565 1.00 0.00 SOLV H -ATOM 1074 H2 TIP3 352 3.103 22.079 19.018 1.00 0.00 SOLV H -ATOM 1075 OH2 TIP3 353 7.238 18.954 16.934 1.00 0.00 SOLV O -ATOM 1076 H1 TIP3 353 7.854 18.206 16.839 1.00 0.00 SOLV H -ATOM 1077 H2 TIP3 353 7.263 19.280 16.009 1.00 0.00 SOLV H -ATOM 1078 OH2 TIP3 354 8.072 20.496 19.083 1.00 0.00 SOLV O -ATOM 1079 H1 TIP3 354 7.772 19.990 18.299 1.00 0.00 SOLV H -ATOM 1080 H2 TIP3 354 7.545 21.321 19.002 1.00 0.00 SOLV H -ATOM 1081 OH2 TIP3 355 17.079 24.678 0.834 1.00 0.00 SOLV O -ATOM 1082 H1 TIP3 355 17.688 24.250 0.221 1.00 0.00 SOLV H -ATOM 1083 H2 TIP3 355 16.285 24.102 0.789 1.00 0.00 SOLV H -ATOM 1084 OH2 TIP3 356 14.871 26.712 6.285 1.00 0.00 SOLV O -ATOM 1085 H1 TIP3 356 15.189 25.842 5.979 1.00 0.00 SOLV H -ATOM 1086 H2 TIP3 356 15.061 26.671 7.241 1.00 0.00 SOLV H -ATOM 1087 OH2 TIP3 357 18.104 25.929 17.669 1.00 0.00 SOLV O -ATOM 1088 H1 TIP3 357 17.234 25.773 17.235 1.00 0.00 SOLV H -ATOM 1089 H2 TIP3 357 18.628 25.195 17.281 1.00 0.00 SOLV H -ATOM 1090 OH2 TIP3 358 15.087 22.698 0.869 1.00 0.00 SOLV O -ATOM 1091 H1 TIP3 358 15.741 22.019 1.112 1.00 0.00 SOLV H -ATOM 1092 H2 TIP3 358 14.413 22.613 1.575 1.00 0.00 SOLV H -ATOM 1093 OH2 TIP3 359 15.575 24.236 4.977 1.00 0.00 SOLV O -ATOM 1094 H1 TIP3 359 15.862 23.291 4.975 1.00 0.00 SOLV H -ATOM 1095 H2 TIP3 359 16.340 24.622 4.501 1.00 0.00 SOLV H -ATOM 1096 OH2 TIP3 360 16.107 24.443 10.654 1.00 0.00 SOLV O -ATOM 1097 H1 TIP3 360 17.035 24.762 10.533 1.00 0.00 SOLV H -ATOM 1098 H2 TIP3 360 16.066 24.476 11.626 1.00 0.00 SOLV H -ATOM 1099 OH2 TIP3 361 16.474 25.459 13.245 1.00 0.00 SOLV O -ATOM 1100 H1 TIP3 361 15.675 25.860 13.642 1.00 0.00 SOLV H -ATOM 1101 H2 TIP3 361 16.801 26.167 12.672 1.00 0.00 SOLV H -ATOM 1102 OH2 TIP3 362 0.983 24.157 17.223 1.00 0.00 SOLV O -ATOM 1103 H1 TIP3 362 1.689 23.580 17.570 1.00 0.00 SOLV H -ATOM 1104 H2 TIP3 362 0.255 23.973 17.843 1.00 0.00 SOLV H -ATOM 1105 OH2 TIP3 363 18.523 19.664 18.599 1.00 0.00 SOLV O -ATOM 1106 H1 TIP3 363 19.277 19.181 18.197 1.00 0.00 SOLV H -ATOM 1107 H2 TIP3 363 18.404 20.394 17.949 1.00 0.00 SOLV H -ATOM 1108 OH2 TIP3 364 16.395 21.617 5.034 1.00 0.00 SOLV O -ATOM 1109 H1 TIP3 364 16.593 21.188 5.894 1.00 0.00 SOLV H -ATOM 1110 H2 TIP3 364 15.722 20.987 4.694 1.00 0.00 SOLV H -ATOM 1111 OH2 TIP3 365 1.973 22.285 9.317 1.00 0.00 SOLV O -ATOM 1112 H1 TIP3 365 2.462 21.467 9.536 1.00 0.00 SOLV H -ATOM 1113 H2 TIP3 365 2.176 22.849 10.072 1.00 0.00 SOLV H -ATOM 1114 OH2 TIP3 366 0.696 24.668 11.365 1.00 0.00 SOLV O -ATOM 1115 H1 TIP3 366 1.246 25.034 10.647 1.00 0.00 SOLV H -ATOM 1116 H2 TIP3 366 -0.070 25.248 11.370 1.00 0.00 SOLV H -ATOM 1117 OH2 TIP3 367 17.847 21.492 16.649 1.00 0.00 SOLV O -ATOM 1118 H1 TIP3 367 17.001 21.986 16.666 1.00 0.00 SOLV H -ATOM 1119 H2 TIP3 367 17.618 20.815 15.977 1.00 0.00 SOLV H -ATOM 1120 OH2 TIP3 368 17.788 21.565 1.668 1.00 0.00 SOLV O -ATOM 1121 H1 TIP3 368 18.370 21.611 0.885 1.00 0.00 SOLV H -ATOM 1122 H2 TIP3 368 18.301 22.116 2.289 1.00 0.00 SOLV H -ATOM 1123 OH2 TIP3 369 0.045 21.532 4.448 1.00 0.00 SOLV O -ATOM 1124 H1 TIP3 369 0.230 21.780 5.379 1.00 0.00 SOLV H -ATOM 1125 H2 TIP3 369 0.450 22.299 3.974 1.00 0.00 SOLV H -ATOM 1126 OH2 TIP3 370 17.107 19.326 15.147 1.00 0.00 SOLV O -ATOM 1127 H1 TIP3 370 16.253 19.258 14.659 1.00 0.00 SOLV H -ATOM 1128 H2 TIP3 370 17.463 18.416 14.990 1.00 0.00 SOLV H -ATOM 1129 OH2 TIP3 371 10.624 21.073 9.452 1.00 0.00 SOLV O -ATOM 1130 H1 TIP3 371 10.056 20.305 9.605 1.00 0.00 SOLV H -ATOM 1131 H2 TIP3 371 11.351 20.680 8.917 1.00 0.00 SOLV H -ATOM 1132 OH2 TIP3 372 15.381 19.515 9.174 1.00 0.00 SOLV O -ATOM 1133 H1 TIP3 372 15.973 20.055 8.609 1.00 0.00 SOLV H -ATOM 1134 H2 TIP3 372 14.503 19.880 8.958 1.00 0.00 SOLV H -ATOM 1135 OH2 TIP3 373 17.209 20.473 7.371 1.00 0.00 SOLV O -ATOM 1136 H1 TIP3 373 17.882 19.772 7.248 1.00 0.00 SOLV H -ATOM 1137 H2 TIP3 373 17.789 21.250 7.544 1.00 0.00 SOLV H -ATOM 1138 OH2 TIP3 374 2.763 19.393 6.849 1.00 0.00 SOLV O -ATOM 1139 H1 TIP3 374 1.872 19.106 6.607 1.00 0.00 SOLV H -ATOM 1140 H2 TIP3 374 3.257 18.545 6.769 1.00 0.00 SOLV H -ATOM 1141 OH2 TIP3 375 1.519 19.626 3.137 1.00 0.00 SOLV O -ATOM 1142 H1 TIP3 375 2.249 20.132 2.704 1.00 0.00 SOLV H -ATOM 1143 H2 TIP3 375 1.090 20.325 3.674 1.00 0.00 SOLV H -ATOM 1144 OH2 TIP3 376 7.593 19.159 7.122 1.00 0.00 SOLV O -ATOM 1145 H1 TIP3 376 8.315 19.671 6.718 1.00 0.00 SOLV H -ATOM 1146 H2 TIP3 376 7.816 19.180 8.069 1.00 0.00 SOLV H -ATOM 1147 OH2 TIP3 377 12.682 19.810 8.158 1.00 0.00 SOLV O -ATOM 1148 H1 TIP3 377 12.838 19.577 7.235 1.00 0.00 SOLV H -ATOM 1149 H2 TIP3 377 12.412 18.935 8.531 1.00 0.00 SOLV H -ATOM 1150 OH2 TIP3 378 14.405 19.887 4.328 1.00 0.00 SOLV O -ATOM 1151 H1 TIP3 378 13.562 20.371 4.403 1.00 0.00 SOLV H -ATOM 1152 H2 TIP3 378 14.075 18.977 4.503 1.00 0.00 SOLV H -ATOM 1153 OH2 TIP3 379 3.534 21.011 1.916 1.00 0.00 SOLV O -ATOM 1154 H1 TIP3 379 3.711 20.945 0.972 1.00 0.00 SOLV H -ATOM 1155 H2 TIP3 379 4.347 21.459 2.230 1.00 0.00 SOLV H -ATOM 1156 OH2 TIP3 380 8.380 21.821 3.701 1.00 0.00 SOLV O -ATOM 1157 H1 TIP3 380 8.742 21.233 4.395 1.00 0.00 SOLV H -ATOM 1158 H2 TIP3 380 8.519 22.686 4.147 1.00 0.00 SOLV H -ATOM 1159 OH2 TIP3 381 2.881 20.235 16.327 1.00 0.00 SOLV O -ATOM 1160 H1 TIP3 381 2.329 19.520 16.713 1.00 0.00 SOLV H -ATOM 1161 H2 TIP3 381 3.723 20.028 16.791 1.00 0.00 SOLV H -ATOM 1162 OH2 TIP3 382 4.811 19.462 18.082 1.00 0.00 SOLV O -ATOM 1163 H1 TIP3 382 5.688 19.249 17.689 1.00 0.00 SOLV H -ATOM 1164 H2 TIP3 382 4.583 18.616 18.516 1.00 0.00 SOLV H -ATOM 1165 OH2 TIP3 383 13.425 19.204 18.188 1.00 0.00 SOLV O -ATOM 1166 H1 TIP3 383 13.278 18.672 19.002 1.00 0.00 SOLV H -ATOM 1167 H2 TIP3 383 14.373 19.015 18.016 1.00 0.00 SOLV H -ATOM 1168 OH2 TIP3 384 19.746 26.518 5.356 1.00 0.00 SOLV O -ATOM 1169 H1 TIP3 384 19.606 27.448 5.063 1.00 0.00 SOLV H -ATOM 1170 H2 TIP3 384 19.085 26.061 4.814 1.00 0.00 SOLV H -ATOM 1171 OH2 TIP3 385 24.331 22.673 8.270 1.00 0.00 SOLV O -ATOM 1172 H1 TIP3 385 24.588 23.490 7.799 1.00 0.00 SOLV H -ATOM 1173 H2 TIP3 385 23.735 22.275 7.610 1.00 0.00 SOLV H -ATOM 1174 OH2 TIP3 386 21.013 25.534 9.350 1.00 0.00 SOLV O -ATOM 1175 H1 TIP3 386 21.533 24.835 9.790 1.00 0.00 SOLV H -ATOM 1176 H2 TIP3 386 21.071 25.241 8.422 1.00 0.00 SOLV H -ATOM 1177 OH2 TIP3 387 23.347 22.053 12.561 1.00 0.00 SOLV O -ATOM 1178 H1 TIP3 387 23.013 22.655 11.871 1.00 0.00 SOLV H -ATOM 1179 H2 TIP3 387 22.605 22.099 13.203 1.00 0.00 SOLV H -ATOM 1180 OH2 TIP3 388 22.702 23.528 10.292 1.00 0.00 SOLV O -ATOM 1181 H1 TIP3 388 23.252 24.199 10.771 1.00 0.00 SOLV H -ATOM 1182 H2 TIP3 388 23.361 23.170 9.652 1.00 0.00 SOLV H -ATOM 1183 OH2 TIP3 389 24.033 20.026 10.824 1.00 0.00 SOLV O -ATOM 1184 H1 TIP3 389 23.226 20.049 10.275 1.00 0.00 SOLV H -ATOM 1185 H2 TIP3 389 23.890 20.803 11.399 1.00 0.00 SOLV H -ATOM 1186 OH2 TIP3 390 23.908 25.328 11.854 1.00 0.00 SOLV O -ATOM 1187 H1 TIP3 390 23.408 25.276 12.701 1.00 0.00 SOLV H -ATOM 1188 H2 TIP3 390 24.032 26.292 11.758 1.00 0.00 SOLV H -ATOM 1189 OH2 TIP3 391 24.502 24.808 6.626 1.00 0.00 SOLV O -ATOM 1190 H1 TIP3 391 23.530 24.880 6.647 1.00 0.00 SOLV H -ATOM 1191 H2 TIP3 391 24.678 24.824 5.659 1.00 0.00 SOLV H -ATOM 1192 OH2 TIP3 392 22.358 24.961 14.094 1.00 0.00 SOLV O -ATOM 1193 H1 TIP3 392 22.577 24.983 15.032 1.00 0.00 SOLV H -ATOM 1194 H2 TIP3 392 21.860 24.125 14.030 1.00 0.00 SOLV H -ATOM 1195 OH2 TIP3 393 25.879 22.727 0.746 1.00 0.00 SOLV O -ATOM 1196 H1 TIP3 393 25.372 22.450 1.526 1.00 0.00 SOLV H -ATOM 1197 H2 TIP3 393 25.276 23.359 0.305 1.00 0.00 SOLV H -ATOM 1198 OH2 TIP3 394 19.079 22.412 7.553 1.00 0.00 SOLV O -ATOM 1199 H1 TIP3 394 19.510 22.441 8.432 1.00 0.00 SOLV H -ATOM 1200 H2 TIP3 394 19.759 22.052 6.971 1.00 0.00 SOLV H -ATOM 1201 OH2 TIP3 395 19.533 23.413 2.991 1.00 0.00 SOLV O -ATOM 1202 H1 TIP3 395 20.243 23.911 2.536 1.00 0.00 SOLV H -ATOM 1203 H2 TIP3 395 18.914 24.135 3.223 1.00 0.00 SOLV H -ATOM 1204 OH2 TIP3 396 21.723 24.706 6.683 1.00 0.00 SOLV O -ATOM 1205 H1 TIP3 396 20.968 24.935 6.110 1.00 0.00 SOLV H -ATOM 1206 H2 TIP3 396 21.816 23.739 6.528 1.00 0.00 SOLV H -ATOM 1207 OH2 TIP3 397 25.229 24.628 4.000 1.00 0.00 SOLV O -ATOM 1208 H1 TIP3 397 26.140 24.958 4.146 1.00 0.00 SOLV H -ATOM 1209 H2 TIP3 397 24.960 25.085 3.168 1.00 0.00 SOLV H -ATOM 1210 OH2 TIP3 398 24.187 25.426 1.655 1.00 0.00 SOLV O -ATOM 1211 H1 TIP3 398 23.216 25.348 1.691 1.00 0.00 SOLV H -ATOM 1212 H2 TIP3 398 24.367 25.379 0.705 1.00 0.00 SOLV H -ATOM 1213 OH2 TIP3 399 22.431 22.044 6.213 1.00 0.00 SOLV O -ATOM 1214 H1 TIP3 399 22.141 21.128 6.427 1.00 0.00 SOLV H -ATOM 1215 H2 TIP3 399 22.723 21.930 5.297 1.00 0.00 SOLV H -ATOM 1216 OH2 TIP3 400 21.125 22.452 14.125 1.00 0.00 SOLV O -ATOM 1217 H1 TIP3 400 20.212 22.786 14.009 1.00 0.00 SOLV H -ATOM 1218 H2 TIP3 400 21.033 21.837 14.870 1.00 0.00 SOLV H -ATOM 1219 OH2 TIP3 401 24.676 22.044 3.128 1.00 0.00 SOLV O -ATOM 1220 H1 TIP3 401 24.724 22.972 3.451 1.00 0.00 SOLV H -ATOM 1221 H2 TIP3 401 25.406 21.652 3.653 1.00 0.00 SOLV H -ATOM 1222 OH2 TIP3 402 21.352 25.241 1.592 1.00 0.00 SOLV O -ATOM 1223 H1 TIP3 402 20.941 26.089 1.872 1.00 0.00 SOLV H -ATOM 1224 H2 TIP3 402 21.305 25.326 0.631 1.00 0.00 SOLV H -ATOM 1225 OH2 TIP3 403 21.579 19.868 9.551 1.00 0.00 SOLV O -ATOM 1226 H1 TIP3 403 21.627 19.730 8.582 1.00 0.00 SOLV H -ATOM 1227 H2 TIP3 403 21.354 18.969 9.866 1.00 0.00 SOLV H -ATOM 1228 OH2 TIP3 404 24.844 26.612 15.257 1.00 0.00 SOLV O -ATOM 1229 H1 TIP3 404 24.033 27.074 15.026 1.00 0.00 SOLV H -ATOM 1230 H2 TIP3 404 25.476 27.078 14.666 1.00 0.00 SOLV H -ATOM 1231 OH2 TIP3 405 24.681 23.941 15.888 1.00 0.00 SOLV O -ATOM 1232 H1 TIP3 405 25.180 23.389 15.259 1.00 0.00 SOLV H -ATOM 1233 H2 TIP3 405 24.939 24.844 15.599 1.00 0.00 SOLV H -ATOM 1234 OH2 TIP3 406 25.872 22.361 13.667 1.00 0.00 SOLV O -ATOM 1235 H1 TIP3 406 26.337 22.896 13.007 1.00 0.00 SOLV H -ATOM 1236 H2 TIP3 406 24.982 22.277 13.262 1.00 0.00 SOLV H -ATOM 1237 OH2 TIP3 407 23.253 24.745 18.045 1.00 0.00 SOLV O -ATOM 1238 H1 TIP3 407 22.580 24.037 18.115 1.00 0.00 SOLV H -ATOM 1239 H2 TIP3 407 23.753 24.441 17.255 1.00 0.00 SOLV H -ATOM 1240 OH2 TIP3 408 26.568 19.633 14.212 1.00 0.00 SOLV O -ATOM 1241 H1 TIP3 408 26.395 20.586 14.061 1.00 0.00 SOLV H -ATOM 1242 H2 TIP3 408 25.770 19.238 13.803 1.00 0.00 SOLV H -ATOM 1243 OH2 TIP3 409 21.497 22.559 18.021 1.00 0.00 SOLV O -ATOM 1244 H1 TIP3 409 21.586 21.786 17.431 1.00 0.00 SOLV H -ATOM 1245 H2 TIP3 409 21.714 22.152 18.887 1.00 0.00 SOLV H -ATOM 1246 OH2 TIP3 410 26.219 19.140 16.954 1.00 0.00 SOLV O -ATOM 1247 H1 TIP3 410 27.059 18.697 17.175 1.00 0.00 SOLV H -ATOM 1248 H2 TIP3 410 26.334 19.294 15.995 1.00 0.00 SOLV H -ATOM 1249 OH2 TIP3 411 19.401 23.748 16.619 1.00 0.00 SOLV O -ATOM 1250 H1 TIP3 411 20.184 23.455 17.130 1.00 0.00 SOLV H -ATOM 1251 H2 TIP3 411 18.850 22.935 16.664 1.00 0.00 SOLV H -ATOM 1252 OH2 TIP3 412 20.289 22.221 10.026 1.00 0.00 SOLV O -ATOM 1253 H1 TIP3 412 20.682 21.325 9.946 1.00 0.00 SOLV H -ATOM 1254 H2 TIP3 412 21.095 22.747 10.199 1.00 0.00 SOLV H -ATOM 1255 OH2 TIP3 413 18.567 25.599 10.775 1.00 0.00 SOLV O -ATOM 1256 H1 TIP3 413 19.448 25.576 10.358 1.00 0.00 SOLV H -ATOM 1257 H2 TIP3 413 18.696 26.348 11.407 1.00 0.00 SOLV H -ATOM 1258 OH2 TIP3 414 19.224 21.306 4.680 1.00 0.00 SOLV O -ATOM 1259 H1 TIP3 414 18.267 21.416 4.828 1.00 0.00 SOLV H -ATOM 1260 H2 TIP3 414 19.425 22.101 4.144 1.00 0.00 SOLV H -ATOM 1261 OH2 TIP3 415 19.087 19.630 13.076 1.00 0.00 SOLV O -ATOM 1262 H1 TIP3 415 18.430 19.641 13.795 1.00 0.00 SOLV H -ATOM 1263 H2 TIP3 415 18.800 20.413 12.558 1.00 0.00 SOLV H -ATOM 1264 OH2 TIP3 416 21.627 19.463 6.821 1.00 0.00 SOLV O -ATOM 1265 H1 TIP3 416 20.689 19.194 6.693 1.00 0.00 SOLV H -ATOM 1266 H2 TIP3 416 22.072 18.596 6.704 1.00 0.00 SOLV H -ATOM 1267 OH2 TIP3 417 20.260 19.400 2.951 1.00 0.00 SOLV O -ATOM 1268 H1 TIP3 417 20.964 19.976 2.570 1.00 0.00 SOLV H -ATOM 1269 H2 TIP3 417 19.874 20.012 3.617 1.00 0.00 SOLV H -ATOM 1270 OH2 TIP3 418 25.897 19.552 7.146 1.00 0.00 SOLV O -ATOM 1271 H1 TIP3 418 26.225 20.394 6.799 1.00 0.00 SOLV H -ATOM 1272 H2 TIP3 418 25.868 19.722 8.093 1.00 0.00 SOLV H -ATOM 1273 OH2 TIP3 419 22.312 20.833 1.856 1.00 0.00 SOLV O -ATOM 1274 H1 TIP3 419 22.564 20.584 0.957 1.00 0.00 SOLV H -ATOM 1275 H2 TIP3 419 23.112 21.270 2.201 1.00 0.00 SOLV H -ATOM 1276 OH2 TIP3 420 21.668 20.306 16.289 1.00 0.00 SOLV O -ATOM 1277 H1 TIP3 420 21.130 19.578 16.671 1.00 0.00 SOLV H -ATOM 1278 H2 TIP3 420 22.525 20.097 16.720 1.00 0.00 SOLV H -ATOM 1279 OH2 TIP3 421 23.711 19.473 18.012 1.00 0.00 SOLV O -ATOM 1280 H1 TIP3 421 24.613 19.448 17.619 1.00 0.00 SOLV H -ATOM 1281 H2 TIP3 421 23.685 18.580 18.398 1.00 0.00 SOLV H -ATOM 1282 OH2 TIP3 422 12.414 10.198 25.463 1.00 0.00 SOLV O -ATOM 1283 H1 TIP3 422 12.201 11.146 25.308 1.00 0.00 SOLV H -ATOM 1284 H2 TIP3 422 11.689 9.791 24.941 1.00 0.00 SOLV H -ATOM 1285 OH2 TIP3 423 0.382 6.567 24.734 1.00 0.00 SOLV O -ATOM 1286 H1 TIP3 423 0.947 7.304 25.083 1.00 0.00 SOLV H -ATOM 1287 H2 TIP3 423 -0.419 6.692 25.272 1.00 0.00 SOLV H -ATOM 1288 OH2 TIP3 424 1.539 8.744 25.949 1.00 0.00 SOLV O -ATOM 1289 H1 TIP3 424 1.569 8.917 26.910 1.00 0.00 SOLV H -ATOM 1290 H2 TIP3 424 1.089 9.526 25.615 1.00 0.00 SOLV H -ATOM 1291 OH2 TIP3 425 13.423 4.161 25.456 1.00 0.00 SOLV O -ATOM 1292 H1 TIP3 425 13.331 4.047 26.413 1.00 0.00 SOLV H -ATOM 1293 H2 TIP3 425 14.323 4.505 25.398 1.00 0.00 SOLV H -ATOM 1294 OH2 TIP3 426 11.901 12.672 24.416 1.00 0.00 SOLV O -ATOM 1295 H1 TIP3 426 11.665 12.678 23.466 1.00 0.00 SOLV H -ATOM 1296 H2 TIP3 426 11.409 13.461 24.724 1.00 0.00 SOLV H -ATOM 1297 OH2 TIP3 427 1.632 12.764 23.177 1.00 0.00 SOLV O -ATOM 1298 H1 TIP3 427 1.457 13.146 22.298 1.00 0.00 SOLV H -ATOM 1299 H2 TIP3 427 1.785 13.558 23.728 1.00 0.00 SOLV H -ATOM 1300 OH2 TIP3 428 13.397 16.203 25.403 1.00 0.00 SOLV O -ATOM 1301 H1 TIP3 428 13.747 15.289 25.505 1.00 0.00 SOLV H -ATOM 1302 H2 TIP3 428 13.969 16.677 26.034 1.00 0.00 SOLV H -ATOM 1303 OH2 TIP3 429 14.264 13.631 25.564 1.00 0.00 SOLV O -ATOM 1304 H1 TIP3 429 13.491 13.159 25.198 1.00 0.00 SOLV H -ATOM 1305 H2 TIP3 429 14.419 13.150 26.405 1.00 0.00 SOLV H -ATOM 1306 OH2 TIP3 430 10.730 9.273 23.518 1.00 0.00 SOLV O -ATOM 1307 H1 TIP3 430 10.032 9.914 23.259 1.00 0.00 SOLV H -ATOM 1308 H2 TIP3 430 11.317 9.296 22.743 1.00 0.00 SOLV H -ATOM 1309 OH2 TIP3 431 10.716 8.017 20.095 1.00 0.00 SOLV O -ATOM 1310 H1 TIP3 431 11.353 8.238 20.800 1.00 0.00 SOLV H -ATOM 1311 H2 TIP3 431 11.269 7.441 19.525 1.00 0.00 SOLV H -ATOM 1312 OH2 TIP3 432 14.487 9.441 23.840 1.00 0.00 SOLV O -ATOM 1313 H1 TIP3 432 13.807 9.738 24.484 1.00 0.00 SOLV H -ATOM 1314 H2 TIP3 432 15.178 9.097 24.429 1.00 0.00 SOLV H -ATOM 1315 OH2 TIP3 433 5.866 9.536 25.726 1.00 0.00 SOLV O -ATOM 1316 H1 TIP3 433 5.513 9.438 24.816 1.00 0.00 SOLV H -ATOM 1317 H2 TIP3 433 5.942 8.601 25.981 1.00 0.00 SOLV H -ATOM 1318 OH2 TIP3 434 12.880 8.790 21.688 1.00 0.00 SOLV O -ATOM 1319 H1 TIP3 434 13.524 9.139 22.344 1.00 0.00 SOLV H -ATOM 1320 H2 TIP3 434 13.377 8.917 20.848 1.00 0.00 SOLV H -ATOM 1321 OH2 TIP3 435 10.860 15.152 25.069 1.00 0.00 SOLV O -ATOM 1322 H1 TIP3 435 11.693 15.667 25.116 1.00 0.00 SOLV H -ATOM 1323 H2 TIP3 435 10.429 15.514 24.275 1.00 0.00 SOLV H -ATOM 1324 OH2 TIP3 436 17.097 0.725 22.346 1.00 0.00 SOLV O -ATOM 1325 H1 TIP3 436 16.151 0.915 22.523 1.00 0.00 SOLV H -ATOM 1326 H2 TIP3 436 17.280 1.342 21.604 1.00 0.00 SOLV H -ATOM 1327 OH2 TIP3 437 4.911 8.991 23.203 1.00 0.00 SOLV O -ATOM 1328 H1 TIP3 437 4.201 9.591 22.879 1.00 0.00 SOLV H -ATOM 1329 H2 TIP3 437 4.523 8.118 23.055 1.00 0.00 SOLV H -ATOM 1330 OH2 TIP3 438 17.774 14.715 20.287 1.00 0.00 SOLV O -ATOM 1331 H1 TIP3 438 17.982 15.676 20.325 1.00 0.00 SOLV H -ATOM 1332 H2 TIP3 438 18.680 14.340 20.267 1.00 0.00 SOLV H -ATOM 1333 OH2 TIP3 439 10.328 17.945 23.607 1.00 0.00 SOLV O -ATOM 1334 H1 TIP3 439 9.808 17.984 22.793 1.00 0.00 SOLV H -ATOM 1335 H2 TIP3 439 9.924 18.654 24.136 1.00 0.00 SOLV H -ATOM 1336 OH2 TIP3 440 3.636 17.126 25.701 1.00 0.00 SOLV O -ATOM 1337 H1 TIP3 440 3.575 17.018 26.679 1.00 0.00 SOLV H -ATOM 1338 H2 TIP3 440 3.091 16.373 25.404 1.00 0.00 SOLV H -ATOM 1339 OH2 TIP3 441 13.119 17.715 20.434 1.00 0.00 SOLV O -ATOM 1340 H1 TIP3 441 13.684 16.959 20.163 1.00 0.00 SOLV H -ATOM 1341 H2 TIP3 441 13.185 17.650 21.415 1.00 0.00 SOLV H -ATOM 1342 OH2 TIP3 442 12.973 17.553 23.122 1.00 0.00 SOLV O -ATOM 1343 H1 TIP3 442 12.016 17.683 23.315 1.00 0.00 SOLV H -ATOM 1344 H2 TIP3 442 13.224 17.020 23.911 1.00 0.00 SOLV H -ATOM 1345 OH2 TIP3 443 14.216 8.806 19.247 1.00 0.00 SOLV O -ATOM 1346 H1 TIP3 443 14.030 9.206 18.375 1.00 0.00 SOLV H -ATOM 1347 H2 TIP3 443 15.117 9.156 19.413 1.00 0.00 SOLV H -ATOM 1348 OH2 TIP3 444 9.806 3.133 20.555 1.00 0.00 SOLV O -ATOM 1349 H1 TIP3 444 9.191 2.980 21.302 1.00 0.00 SOLV H -ATOM 1350 H2 TIP3 444 9.416 2.566 19.868 1.00 0.00 SOLV H -ATOM 1351 OH2 TIP3 445 5.834 6.559 25.926 1.00 0.00 SOLV O -ATOM 1352 H1 TIP3 445 4.879 6.353 25.933 1.00 0.00 SOLV H -ATOM 1353 H2 TIP3 445 6.029 6.332 24.990 1.00 0.00 SOLV H -ATOM 1354 OH2 TIP3 446 10.791 6.658 24.443 1.00 0.00 SOLV O -ATOM 1355 H1 TIP3 446 10.685 7.598 24.190 1.00 0.00 SOLV H -ATOM 1356 H2 TIP3 446 11.573 6.407 23.914 1.00 0.00 SOLV H -ATOM 1357 OH2 TIP3 447 6.886 3.935 19.262 1.00 0.00 SOLV O -ATOM 1358 H1 TIP3 447 6.510 3.731 20.143 1.00 0.00 SOLV H -ATOM 1359 H2 TIP3 447 6.244 4.614 18.964 1.00 0.00 SOLV H -ATOM 1360 OH2 TIP3 448 0.767 2.989 25.813 1.00 0.00 SOLV O -ATOM 1361 H1 TIP3 448 0.568 3.908 26.020 1.00 0.00 SOLV H -ATOM 1362 H2 TIP3 448 1.707 2.919 26.078 1.00 0.00 SOLV H -ATOM 1363 OH2 TIP3 449 1.516 4.615 22.227 1.00 0.00 SOLV O -ATOM 1364 H1 TIP3 449 1.943 4.898 21.391 1.00 0.00 SOLV H -ATOM 1365 H2 TIP3 449 0.970 5.386 22.397 1.00 0.00 SOLV H -ATOM 1366 OH2 TIP3 450 3.256 5.582 25.509 1.00 0.00 SOLV O -ATOM 1367 H1 TIP3 450 2.625 5.670 24.774 1.00 0.00 SOLV H -ATOM 1368 H2 TIP3 450 3.520 4.646 25.466 1.00 0.00 SOLV H -ATOM 1369 OH2 TIP3 451 6.172 5.706 23.305 1.00 0.00 SOLV O -ATOM 1370 H1 TIP3 451 7.122 5.526 23.459 1.00 0.00 SOLV H -ATOM 1371 H2 TIP3 451 6.166 6.091 22.397 1.00 0.00 SOLV H -ATOM 1372 OH2 TIP3 452 6.007 6.653 20.755 1.00 0.00 SOLV O -ATOM 1373 H1 TIP3 452 5.517 6.420 19.941 1.00 0.00 SOLV H -ATOM 1374 H2 TIP3 452 6.732 7.197 20.382 1.00 0.00 SOLV H -ATOM 1375 OH2 TIP3 453 3.987 2.849 25.739 1.00 0.00 SOLV O -ATOM 1376 H1 TIP3 453 3.566 2.047 25.350 1.00 0.00 SOLV H -ATOM 1377 H2 TIP3 453 4.891 2.746 25.409 1.00 0.00 SOLV H -ATOM 1378 OH2 TIP3 454 8.819 11.143 22.766 1.00 0.00 SOLV O -ATOM 1379 H1 TIP3 454 8.038 10.867 22.239 1.00 0.00 SOLV H -ATOM 1380 H2 TIP3 454 8.380 11.416 23.608 1.00 0.00 SOLV H -ATOM 1381 OH2 TIP3 455 12.311 4.007 21.112 1.00 0.00 SOLV O -ATOM 1382 H1 TIP3 455 11.343 3.905 20.941 1.00 0.00 SOLV H -ATOM 1383 H2 TIP3 455 12.375 4.877 21.556 1.00 0.00 SOLV H -ATOM 1384 OH2 TIP3 456 12.997 6.193 22.710 1.00 0.00 SOLV O -ATOM 1385 H1 TIP3 456 13.886 6.046 23.086 1.00 0.00 SOLV H -ATOM 1386 H2 TIP3 456 13.079 7.088 22.330 1.00 0.00 SOLV H -ATOM 1387 OH2 TIP3 457 10.775 12.793 21.850 1.00 0.00 SOLV O -ATOM 1388 H1 TIP3 457 10.378 13.688 21.962 1.00 0.00 SOLV H -ATOM 1389 H2 TIP3 457 10.025 12.217 22.117 1.00 0.00 SOLV H -ATOM 1390 OH2 TIP3 458 17.728 6.635 22.265 1.00 0.00 SOLV O -ATOM 1391 H1 TIP3 458 17.293 6.443 21.397 1.00 0.00 SOLV H -ATOM 1392 H2 TIP3 458 17.984 7.567 22.085 1.00 0.00 SOLV H -ATOM 1393 OH2 TIP3 459 16.633 15.039 22.881 1.00 0.00 SOLV O -ATOM 1394 H1 TIP3 459 16.003 14.359 23.160 1.00 0.00 SOLV H -ATOM 1395 H2 TIP3 459 16.898 14.736 21.995 1.00 0.00 SOLV H -ATOM 1396 OH2 TIP3 460 6.011 14.192 24.987 1.00 0.00 SOLV O -ATOM 1397 H1 TIP3 460 6.280 15.133 24.927 1.00 0.00 SOLV H -ATOM 1398 H2 TIP3 460 5.059 14.284 25.090 1.00 0.00 SOLV H -ATOM 1399 OH2 TIP3 461 1.557 8.961 20.599 1.00 0.00 SOLV O -ATOM 1400 H1 TIP3 461 2.121 9.542 21.160 1.00 0.00 SOLV H -ATOM 1401 H2 TIP3 461 0.672 9.315 20.797 1.00 0.00 SOLV H -ATOM 1402 OH2 TIP3 462 7.405 11.867 24.939 1.00 0.00 SOLV O -ATOM 1403 H1 TIP3 462 6.843 12.670 24.982 1.00 0.00 SOLV H -ATOM 1404 H2 TIP3 462 6.854 11.190 25.375 1.00 0.00 SOLV H -ATOM 1405 OH2 TIP3 463 6.205 16.940 24.717 1.00 0.00 SOLV O -ATOM 1406 H1 TIP3 463 5.288 17.119 25.015 1.00 0.00 SOLV H -ATOM 1407 H2 TIP3 463 6.680 17.691 25.141 1.00 0.00 SOLV H -ATOM 1408 OH2 TIP3 464 14.224 13.252 20.532 1.00 0.00 SOLV O -ATOM 1409 H1 TIP3 464 14.383 12.676 21.318 1.00 0.00 SOLV H -ATOM 1410 H2 TIP3 464 13.350 12.941 20.209 1.00 0.00 SOLV H -ATOM 1411 OH2 TIP3 465 18.327 17.387 20.500 1.00 0.00 SOLV O -ATOM 1412 H1 TIP3 465 18.611 18.090 19.891 1.00 0.00 SOLV H -ATOM 1413 H2 TIP3 465 17.651 17.868 21.029 1.00 0.00 SOLV H -ATOM 1414 OH2 TIP3 466 15.215 11.711 22.479 1.00 0.00 SOLV O -ATOM 1415 H1 TIP3 466 14.888 10.963 23.010 1.00 0.00 SOLV H -ATOM 1416 H2 TIP3 466 16.178 11.625 22.642 1.00 0.00 SOLV H -ATOM 1417 OH2 TIP3 467 7.965 14.177 19.105 1.00 0.00 SOLV O -ATOM 1418 H1 TIP3 467 8.048 13.290 18.696 1.00 0.00 SOLV H -ATOM 1419 H2 TIP3 467 7.576 13.945 19.973 1.00 0.00 SOLV H -ATOM 1420 OH2 TIP3 468 6.686 13.818 21.548 1.00 0.00 SOLV O -ATOM 1421 H1 TIP3 468 7.044 13.425 22.354 1.00 0.00 SOLV H -ATOM 1422 H2 TIP3 468 6.758 14.778 21.758 1.00 0.00 SOLV H -ATOM 1423 OH2 TIP3 469 3.065 10.708 22.094 1.00 0.00 SOLV O -ATOM 1424 H1 TIP3 469 2.518 11.296 22.662 1.00 0.00 SOLV H -ATOM 1425 H2 TIP3 469 3.555 11.399 21.599 1.00 0.00 SOLV H -ATOM 1426 OH2 TIP3 470 12.297 2.663 23.499 1.00 0.00 SOLV O -ATOM 1427 H1 TIP3 470 12.328 3.158 22.653 1.00 0.00 SOLV H -ATOM 1428 H2 TIP3 470 12.643 3.329 24.141 1.00 0.00 SOLV H -ATOM 1429 OH2 TIP3 471 9.727 15.286 22.232 1.00 0.00 SOLV O -ATOM 1430 H1 TIP3 471 8.797 15.587 22.289 1.00 0.00 SOLV H -ATOM 1431 H2 TIP3 471 10.106 16.018 21.710 1.00 0.00 SOLV H -ATOM 1432 OH2 TIP3 472 8.630 4.981 24.413 1.00 0.00 SOLV O -ATOM 1433 H1 TIP3 472 9.415 5.577 24.441 1.00 0.00 SOLV H -ATOM 1434 H2 TIP3 472 8.504 4.765 25.352 1.00 0.00 SOLV H -ATOM 1435 OH2 TIP3 473 10.201 1.782 25.010 1.00 0.00 SOLV O -ATOM 1436 H1 TIP3 473 10.395 2.386 25.735 1.00 0.00 SOLV H -ATOM 1437 H2 TIP3 473 10.861 2.062 24.338 1.00 0.00 SOLV H -ATOM 1438 OH2 TIP3 474 7.198 16.393 22.243 1.00 0.00 SOLV O -ATOM 1439 H1 TIP3 474 7.325 17.281 21.843 1.00 0.00 SOLV H -ATOM 1440 H2 TIP3 474 6.794 16.641 23.106 1.00 0.00 SOLV H -ATOM 1441 OH2 TIP3 475 5.667 3.351 21.673 1.00 0.00 SOLV O -ATOM 1442 H1 TIP3 475 5.492 4.105 22.265 1.00 0.00 SOLV H -ATOM 1443 H2 TIP3 475 6.517 3.028 22.048 1.00 0.00 SOLV H -ATOM 1444 OH2 TIP3 476 4.231 12.802 20.700 1.00 0.00 SOLV O -ATOM 1445 H1 TIP3 476 5.009 13.283 21.054 1.00 0.00 SOLV H -ATOM 1446 H2 TIP3 476 4.665 12.300 19.979 1.00 0.00 SOLV H -ATOM 1447 OH2 TIP3 477 1.983 6.257 20.104 1.00 0.00 SOLV O -ATOM 1448 H1 TIP3 477 1.834 7.200 20.303 1.00 0.00 SOLV H -ATOM 1449 H2 TIP3 477 1.650 6.170 19.203 1.00 0.00 SOLV H -ATOM 1450 OH2 TIP3 478 1.881 15.177 24.632 1.00 0.00 SOLV O -ATOM 1451 H1 TIP3 478 1.058 15.184 25.154 1.00 0.00 SOLV H -ATOM 1452 H2 TIP3 478 1.712 15.862 23.953 1.00 0.00 SOLV H -ATOM 1453 OH2 TIP3 479 9.883 16.046 18.341 1.00 0.00 SOLV O -ATOM 1454 H1 TIP3 479 9.273 15.317 18.593 1.00 0.00 SOLV H -ATOM 1455 H2 TIP3 479 10.709 15.565 18.112 1.00 0.00 SOLV H -ATOM 1456 OH2 TIP3 480 14.593 15.664 19.478 1.00 0.00 SOLV O -ATOM 1457 H1 TIP3 480 14.436 14.818 19.962 1.00 0.00 SOLV H -ATOM 1458 H2 TIP3 480 15.557 15.639 19.383 1.00 0.00 SOLV H -ATOM 1459 OH2 TIP3 481 5.571 11.155 19.003 1.00 0.00 SOLV O -ATOM 1460 H1 TIP3 481 5.885 10.718 19.822 1.00 0.00 SOLV H -ATOM 1461 H2 TIP3 481 6.436 11.337 18.576 1.00 0.00 SOLV H -ATOM 1462 OH2 TIP3 482 11.868 12.718 19.332 1.00 0.00 SOLV O -ATOM 1463 H1 TIP3 482 11.364 12.703 20.174 1.00 0.00 SOLV H -ATOM 1464 H2 TIP3 482 11.624 11.842 18.953 1.00 0.00 SOLV H -ATOM 1465 OH2 TIP3 483 6.678 10.089 21.372 1.00 0.00 SOLV O -ATOM 1466 H1 TIP3 483 6.150 9.602 22.039 1.00 0.00 SOLV H -ATOM 1467 H2 TIP3 483 7.141 9.361 20.904 1.00 0.00 SOLV H -ATOM 1468 OH2 TIP3 484 8.004 8.263 19.814 1.00 0.00 SOLV O -ATOM 1469 H1 TIP3 484 8.045 8.548 18.877 1.00 0.00 SOLV H -ATOM 1470 H2 TIP3 484 8.962 8.136 19.996 1.00 0.00 SOLV H -ATOM 1471 OH2 TIP3 485 16.694 9.985 19.282 1.00 0.00 SOLV O -ATOM 1472 H1 TIP3 485 16.820 9.863 18.321 1.00 0.00 SOLV H -ATOM 1473 H2 TIP3 485 16.613 10.967 19.307 1.00 0.00 SOLV H -ATOM 1474 OH2 TIP3 486 8.104 18.811 21.275 1.00 0.00 SOLV O -ATOM 1475 H1 TIP3 486 8.938 18.421 20.945 1.00 0.00 SOLV H -ATOM 1476 H2 TIP3 486 7.943 19.474 20.574 1.00 0.00 SOLV H -ATOM 1477 OH2 TIP3 487 1.519 13.197 20.358 1.00 0.00 SOLV O -ATOM 1478 H1 TIP3 487 2.490 13.248 20.488 1.00 0.00 SOLV H -ATOM 1479 H2 TIP3 487 1.485 12.489 19.683 1.00 0.00 SOLV H -ATOM 1480 OH2 TIP3 488 17.825 11.183 23.083 1.00 0.00 SOLV O -ATOM 1481 H1 TIP3 488 18.580 11.796 23.196 1.00 0.00 SOLV H -ATOM 1482 H2 TIP3 488 17.916 10.588 23.864 1.00 0.00 SOLV H -ATOM 1483 OH2 TIP3 489 17.993 9.254 24.982 1.00 0.00 SOLV O -ATOM 1484 H1 TIP3 489 17.313 8.726 25.443 1.00 0.00 SOLV H -ATOM 1485 H2 TIP3 489 18.785 9.118 25.541 1.00 0.00 SOLV H -ATOM 1486 OH2 TIP3 490 18.328 9.145 21.330 1.00 0.00 SOLV O -ATOM 1487 H1 TIP3 490 17.736 9.371 20.578 1.00 0.00 SOLV H -ATOM 1488 H2 TIP3 490 18.120 9.886 21.941 1.00 0.00 SOLV H -ATOM 1489 OH2 TIP3 491 16.654 6.213 19.797 1.00 0.00 SOLV O -ATOM 1490 H1 TIP3 491 16.467 6.707 18.988 1.00 0.00 SOLV H -ATOM 1491 H2 TIP3 491 16.329 5.327 19.522 1.00 0.00 SOLV H -ATOM 1492 OH2 TIP3 492 15.825 7.793 25.934 1.00 0.00 SOLV O -ATOM 1493 H1 TIP3 492 15.584 7.075 25.306 1.00 0.00 SOLV H -ATOM 1494 H2 TIP3 492 14.990 7.996 26.388 1.00 0.00 SOLV H -ATOM 1495 OH2 TIP3 493 15.721 3.798 18.948 1.00 0.00 SOLV O -ATOM 1496 H1 TIP3 493 16.308 3.176 19.419 1.00 0.00 SOLV H -ATOM 1497 H2 TIP3 493 14.878 3.310 18.898 1.00 0.00 SOLV H -ATOM 1498 OH2 TIP3 494 15.654 5.831 23.950 1.00 0.00 SOLV O -ATOM 1499 H1 TIP3 494 15.946 4.897 24.052 1.00 0.00 SOLV H -ATOM 1500 H2 TIP3 494 16.359 6.162 23.355 1.00 0.00 SOLV H -ATOM 1501 OH2 TIP3 495 16.348 3.155 24.274 1.00 0.00 SOLV O -ATOM 1502 H1 TIP3 495 16.650 2.571 24.999 1.00 0.00 SOLV H -ATOM 1503 H2 TIP3 495 15.716 2.571 23.822 1.00 0.00 SOLV H -ATOM 1504 OH2 TIP3 496 17.761 2.479 20.379 1.00 0.00 SOLV O -ATOM 1505 H1 TIP3 496 18.413 2.051 19.785 1.00 0.00 SOLV H -ATOM 1506 H2 TIP3 496 18.306 3.183 20.788 1.00 0.00 SOLV H -ATOM 1507 OH2 TIP3 497 0.151 2.410 22.949 1.00 0.00 SOLV O -ATOM 1508 H1 TIP3 497 0.313 2.327 23.902 1.00 0.00 SOLV H -ATOM 1509 H2 TIP3 497 0.726 3.180 22.730 1.00 0.00 SOLV H -ATOM 1510 OH2 TIP3 498 15.793 17.561 26.366 1.00 0.00 SOLV O -ATOM 1511 H1 TIP3 498 16.243 17.459 25.505 1.00 0.00 SOLV H -ATOM 1512 H2 TIP3 498 15.895 18.515 26.517 1.00 0.00 SOLV H -ATOM 1513 OH2 TIP3 499 17.578 1.247 25.952 1.00 0.00 SOLV O -ATOM 1514 H1 TIP3 499 18.131 0.455 25.956 1.00 0.00 SOLV H -ATOM 1515 H2 TIP3 499 18.248 1.936 26.149 1.00 0.00 SOLV H -ATOM 1516 OH2 TIP3 500 2.833 0.563 24.880 1.00 0.00 SOLV O -ATOM 1517 H1 TIP3 500 1.944 0.213 24.695 1.00 0.00 SOLV H -ATOM 1518 H2 TIP3 500 3.331 -0.267 24.975 1.00 0.00 SOLV H -ATOM 1519 OH2 TIP3 501 1.400 0.843 21.006 1.00 0.00 SOLV O -ATOM 1520 H1 TIP3 501 2.149 1.446 20.842 1.00 0.00 SOLV H -ATOM 1521 H2 TIP3 501 0.895 1.320 21.692 1.00 0.00 SOLV H -ATOM 1522 OH2 TIP3 502 7.467 1.549 25.009 1.00 0.00 SOLV O -ATOM 1523 H1 TIP3 502 8.446 1.554 25.057 1.00 0.00 SOLV H -ATOM 1524 H2 TIP3 502 7.265 1.008 25.795 1.00 0.00 SOLV H -ATOM 1525 OH2 TIP3 503 14.539 1.185 23.165 1.00 0.00 SOLV O -ATOM 1526 H1 TIP3 503 13.696 1.674 23.259 1.00 0.00 SOLV H -ATOM 1527 H2 TIP3 503 14.533 0.628 23.982 1.00 0.00 SOLV H -ATOM 1528 OH2 TIP3 504 1.691 16.988 22.538 1.00 0.00 SOLV O -ATOM 1529 H1 TIP3 504 0.793 16.719 22.257 1.00 0.00 SOLV H -ATOM 1530 H2 TIP3 504 1.711 17.918 22.237 1.00 0.00 SOLV H -ATOM 1531 OH2 TIP3 505 3.680 2.214 20.147 1.00 0.00 SOLV O -ATOM 1532 H1 TIP3 505 4.154 1.492 19.702 1.00 0.00 SOLV H -ATOM 1533 H2 TIP3 505 4.363 2.563 20.764 1.00 0.00 SOLV H -ATOM 1534 OH2 TIP3 506 8.101 2.854 22.748 1.00 0.00 SOLV O -ATOM 1535 H1 TIP3 506 7.815 2.241 23.464 1.00 0.00 SOLV H -ATOM 1536 H2 TIP3 506 8.418 3.599 23.301 1.00 0.00 SOLV H -ATOM 1537 OH2 TIP3 507 10.387 17.489 20.603 1.00 0.00 SOLV O -ATOM 1538 H1 TIP3 507 11.341 17.696 20.504 1.00 0.00 SOLV H -ATOM 1539 H2 TIP3 507 10.201 17.068 19.734 1.00 0.00 SOLV H -ATOM 1540 OH2 TIP3 508 17.306 17.391 24.048 1.00 0.00 SOLV O -ATOM 1541 H1 TIP3 508 17.055 16.522 23.653 1.00 0.00 SOLV H -ATOM 1542 H2 TIP3 508 17.131 17.983 23.288 1.00 0.00 SOLV H -ATOM 1543 OH2 TIP3 509 3.578 17.355 19.495 1.00 0.00 SOLV O -ATOM 1544 H1 TIP3 509 3.347 17.125 20.406 1.00 0.00 SOLV H -ATOM 1545 H2 TIP3 509 4.352 16.765 19.332 1.00 0.00 SOLV H -ATOM 1546 OH2 TIP3 510 19.826 6.458 24.470 1.00 0.00 SOLV O -ATOM 1547 H1 TIP3 510 19.731 7.313 24.918 1.00 0.00 SOLV H -ATOM 1548 H2 TIP3 510 19.111 6.494 23.816 1.00 0.00 SOLV H -ATOM 1549 OH2 TIP3 511 20.343 8.852 26.269 1.00 0.00 SOLV O -ATOM 1550 H1 TIP3 511 20.474 8.699 27.228 1.00 0.00 SOLV H -ATOM 1551 H2 TIP3 511 21.090 9.431 26.077 1.00 0.00 SOLV H -ATOM 1552 OH2 TIP3 512 20.065 12.863 22.904 1.00 0.00 SOLV O -ATOM 1553 H1 TIP3 512 20.009 13.232 22.000 1.00 0.00 SOLV H -ATOM 1554 H2 TIP3 512 20.338 13.649 23.424 1.00 0.00 SOLV H -ATOM 1555 OH2 TIP3 513 25.464 9.261 25.159 1.00 0.00 SOLV O -ATOM 1556 H1 TIP3 513 24.872 9.323 24.381 1.00 0.00 SOLV H -ATOM 1557 H2 TIP3 513 25.232 8.370 25.477 1.00 0.00 SOLV H -ATOM 1558 OH2 TIP3 514 23.611 9.129 23.125 1.00 0.00 SOLV O -ATOM 1559 H1 TIP3 514 23.009 9.869 22.883 1.00 0.00 SOLV H -ATOM 1560 H2 TIP3 514 23.007 8.379 23.088 1.00 0.00 SOLV H -ATOM 1561 OH2 TIP3 515 22.476 17.015 25.663 1.00 0.00 SOLV O -ATOM 1562 H1 TIP3 515 22.359 16.949 26.638 1.00 0.00 SOLV H -ATOM 1563 H2 TIP3 515 21.867 16.323 25.346 1.00 0.00 SOLV H -ATOM 1564 OH2 TIP3 516 24.606 6.583 25.380 1.00 0.00 SOLV O -ATOM 1565 H1 TIP3 516 23.690 6.334 25.612 1.00 0.00 SOLV H -ATOM 1566 H2 TIP3 516 24.706 6.153 24.509 1.00 0.00 SOLV H -ATOM 1567 OH2 TIP3 517 26.139 4.246 18.904 1.00 0.00 SOLV O -ATOM 1568 H1 TIP3 517 25.909 3.774 19.721 1.00 0.00 SOLV H -ATOM 1569 H2 TIP3 517 25.310 4.723 18.714 1.00 0.00 SOLV H -ATOM 1570 OH2 TIP3 518 19.552 3.040 26.405 1.00 0.00 SOLV O -ATOM 1571 H1 TIP3 518 20.029 3.822 26.709 1.00 0.00 SOLV H -ATOM 1572 H2 TIP3 518 19.848 2.947 25.479 1.00 0.00 SOLV H -ATOM 1573 OH2 TIP3 519 19.251 4.409 21.735 1.00 0.00 SOLV O -ATOM 1574 H1 TIP3 519 20.023 4.892 21.369 1.00 0.00 SOLV H -ATOM 1575 H2 TIP3 519 18.682 5.166 21.985 1.00 0.00 SOLV H -ATOM 1576 OH2 TIP3 520 22.059 5.594 25.886 1.00 0.00 SOLV O -ATOM 1577 H1 TIP3 520 21.291 5.802 25.303 1.00 0.00 SOLV H -ATOM 1578 H2 TIP3 520 22.258 4.658 25.663 1.00 0.00 SOLV H -ATOM 1579 OH2 TIP3 521 25.440 5.737 22.844 1.00 0.00 SOLV O -ATOM 1580 H1 TIP3 521 26.217 6.129 23.288 1.00 0.00 SOLV H -ATOM 1581 H2 TIP3 521 25.259 6.330 22.088 1.00 0.00 SOLV H -ATOM 1582 OH2 TIP3 522 24.220 6.956 20.590 1.00 0.00 SOLV O -ATOM 1583 H1 TIP3 522 23.311 6.699 20.804 1.00 0.00 SOLV H -ATOM 1584 H2 TIP3 522 24.260 6.602 19.675 1.00 0.00 SOLV H -ATOM 1585 OH2 TIP3 523 22.957 3.046 25.434 1.00 0.00 SOLV O -ATOM 1586 H1 TIP3 523 22.510 2.172 25.535 1.00 0.00 SOLV H -ATOM 1587 H2 TIP3 523 23.578 2.830 24.729 1.00 0.00 SOLV H -ATOM 1588 OH2 TIP3 524 24.770 13.773 24.684 1.00 0.00 SOLV O -ATOM 1589 H1 TIP3 524 25.327 14.358 25.236 1.00 0.00 SOLV H -ATOM 1590 H2 TIP3 524 24.239 14.410 24.197 1.00 0.00 SOLV H -ATOM 1591 OH2 TIP3 525 20.920 8.743 20.555 1.00 0.00 SOLV O -ATOM 1592 H1 TIP3 525 21.327 9.470 21.070 1.00 0.00 SOLV H -ATOM 1593 H2 TIP3 525 19.983 8.844 20.841 1.00 0.00 SOLV H -ATOM 1594 OH2 TIP3 526 26.032 11.798 26.132 1.00 0.00 SOLV O -ATOM 1595 H1 TIP3 526 25.522 12.334 25.485 1.00 0.00 SOLV H -ATOM 1596 H2 TIP3 526 25.961 10.896 25.748 1.00 0.00 SOLV H -ATOM 1597 OH2 TIP3 527 24.878 17.222 24.356 1.00 0.00 SOLV O -ATOM 1598 H1 TIP3 527 24.006 17.177 24.804 1.00 0.00 SOLV H -ATOM 1599 H2 TIP3 527 25.340 17.887 24.913 1.00 0.00 SOLV H -ATOM 1600 OH2 TIP3 528 26.765 14.699 18.702 1.00 0.00 SOLV O -ATOM 1601 H1 TIP3 528 26.324 13.957 18.268 1.00 0.00 SOLV H -ATOM 1602 H2 TIP3 528 27.129 14.275 19.503 1.00 0.00 SOLV H -ATOM 1603 OH2 TIP3 529 25.232 13.891 21.442 1.00 0.00 SOLV O -ATOM 1604 H1 TIP3 529 25.737 13.456 22.140 1.00 0.00 SOLV H -ATOM 1605 H2 TIP3 529 25.525 14.822 21.550 1.00 0.00 SOLV H -ATOM 1606 OH2 TIP3 530 21.825 10.889 22.117 1.00 0.00 SOLV O -ATOM 1607 H1 TIP3 530 21.162 11.460 22.560 1.00 0.00 SOLV H -ATOM 1608 H2 TIP3 530 22.278 11.566 21.568 1.00 0.00 SOLV H -ATOM 1609 OH2 TIP3 531 26.045 16.441 22.038 1.00 0.00 SOLV O -ATOM 1610 H1 TIP3 531 25.909 17.240 21.483 1.00 0.00 SOLV H -ATOM 1611 H2 TIP3 531 25.597 16.722 22.873 1.00 0.00 SOLV H -ATOM 1612 OH2 TIP3 532 25.002 3.311 21.404 1.00 0.00 SOLV O -ATOM 1613 H1 TIP3 532 25.022 4.144 21.913 1.00 0.00 SOLV H -ATOM 1614 H2 TIP3 532 25.698 2.809 21.879 1.00 0.00 SOLV H -ATOM 1615 OH2 TIP3 533 22.940 12.788 20.474 1.00 0.00 SOLV O -ATOM 1616 H1 TIP3 533 23.717 13.285 20.827 1.00 0.00 SOLV H -ATOM 1617 H2 TIP3 533 23.401 12.201 19.837 1.00 0.00 SOLV H -ATOM 1618 OH2 TIP3 534 21.194 5.998 20.508 1.00 0.00 SOLV O -ATOM 1619 H1 TIP3 534 21.029 6.962 20.443 1.00 0.00 SOLV H -ATOM 1620 H2 TIP3 534 21.207 5.705 19.584 1.00 0.00 SOLV H -ATOM 1621 OH2 TIP3 535 20.582 15.245 24.367 1.00 0.00 SOLV O -ATOM 1622 H1 TIP3 535 19.708 15.441 24.715 1.00 0.00 SOLV H -ATOM 1623 H2 TIP3 535 20.640 15.903 23.634 1.00 0.00 SOLV H -ATOM 1624 OH2 TIP3 536 24.282 10.983 18.911 1.00 0.00 SOLV O -ATOM 1625 H1 TIP3 536 24.677 10.465 19.643 1.00 0.00 SOLV H -ATOM 1626 H2 TIP3 536 24.984 10.870 18.231 1.00 0.00 SOLV H -ATOM 1627 OH2 TIP3 537 25.388 9.426 20.952 1.00 0.00 SOLV O -ATOM 1628 H1 TIP3 537 24.932 9.519 21.810 1.00 0.00 SOLV H -ATOM 1629 H2 TIP3 537 25.092 8.523 20.713 1.00 0.00 SOLV H -ATOM 1630 OH2 TIP3 538 26.217 18.753 20.592 1.00 0.00 SOLV O -ATOM 1631 H1 TIP3 538 27.063 19.115 20.921 1.00 0.00 SOLV H -ATOM 1632 H2 TIP3 538 26.290 18.886 19.641 1.00 0.00 SOLV H -ATOM 1633 OH2 TIP3 539 20.300 13.517 20.162 1.00 0.00 SOLV O -ATOM 1634 H1 TIP3 539 21.266 13.387 20.288 1.00 0.00 SOLV H -ATOM 1635 H2 TIP3 539 20.130 12.821 19.486 1.00 0.00 SOLV H -ATOM 1636 OH2 TIP3 540 19.189 18.227 25.866 1.00 0.00 SOLV O -ATOM 1637 H1 TIP3 540 18.606 17.775 25.219 1.00 0.00 SOLV H -ATOM 1638 H2 TIP3 540 18.933 17.824 26.724 1.00 0.00 SOLV H -ATOM 1639 OH2 TIP3 541 19.317 2.417 23.592 1.00 0.00 SOLV O -ATOM 1640 H1 TIP3 541 18.363 2.238 23.657 1.00 0.00 SOLV H -ATOM 1641 H2 TIP3 541 19.313 3.193 22.987 1.00 0.00 SOLV H -ATOM 1642 OH2 TIP3 542 21.828 0.596 25.602 1.00 0.00 SOLV O -ATOM 1643 H1 TIP3 542 20.907 0.423 25.347 1.00 0.00 SOLV H -ATOM 1644 H2 TIP3 542 22.188 -0.305 25.519 1.00 0.00 SOLV H -ATOM 1645 OH2 TIP3 543 20.769 0.880 21.796 1.00 0.00 SOLV O -ATOM 1646 H1 TIP3 543 21.396 1.444 21.301 1.00 0.00 SOLV H -ATOM 1647 H2 TIP3 543 20.322 1.530 22.367 1.00 0.00 SOLV H -ATOM 1648 OH2 TIP3 544 26.471 0.686 26.355 1.00 0.00 SOLV O -ATOM 1649 H1 TIP3 544 26.915 1.532 26.131 1.00 0.00 SOLV H -ATOM 1650 H2 TIP3 544 26.521 0.677 27.316 1.00 0.00 SOLV H -ATOM 1651 OH2 TIP3 545 20.412 17.012 22.328 1.00 0.00 SOLV O -ATOM 1652 H1 TIP3 545 19.665 16.997 21.701 1.00 0.00 SOLV H -ATOM 1653 H2 TIP3 545 20.606 17.975 22.317 1.00 0.00 SOLV H -ATOM 1654 OH2 TIP3 546 22.651 2.274 20.199 1.00 0.00 SOLV O -ATOM 1655 H1 TIP3 546 22.995 1.623 19.556 1.00 0.00 SOLV H -ATOM 1656 H2 TIP3 546 23.475 2.573 20.644 1.00 0.00 SOLV H -ATOM 1657 OH2 TIP3 547 22.018 17.214 19.577 1.00 0.00 SOLV O -ATOM 1658 H1 TIP3 547 21.940 17.176 20.541 1.00 0.00 SOLV H -ATOM 1659 H2 TIP3 547 22.927 16.878 19.424 1.00 0.00 SOLV H -ATOM 1660 OH2 TIP3 548 0.711 25.669 24.894 1.00 0.00 SOLV O -ATOM 1661 H1 TIP3 548 0.108 26.259 25.392 1.00 0.00 SOLV H -ATOM 1662 H2 TIP3 548 0.438 24.785 25.217 1.00 0.00 SOLV H -ATOM 1663 OH2 TIP3 549 13.618 23.006 25.384 1.00 0.00 SOLV O -ATOM 1664 H1 TIP3 549 14.071 22.791 26.222 1.00 0.00 SOLV H -ATOM 1665 H2 TIP3 549 14.270 23.581 24.954 1.00 0.00 SOLV H -ATOM 1666 OH2 TIP3 550 10.692 26.268 20.177 1.00 0.00 SOLV O -ATOM 1667 H1 TIP3 550 11.060 26.218 21.064 1.00 0.00 SOLV H -ATOM 1668 H2 TIP3 550 11.407 25.897 19.624 1.00 0.00 SOLV H -ATOM 1669 OH2 TIP3 551 16.598 19.005 21.851 1.00 0.00 SOLV O -ATOM 1670 H1 TIP3 551 15.705 19.241 22.182 1.00 0.00 SOLV H -ATOM 1671 H2 TIP3 551 16.870 19.871 21.476 1.00 0.00 SOLV H -ATOM 1672 OH2 TIP3 552 9.861 22.177 20.406 1.00 0.00 SOLV O -ATOM 1673 H1 TIP3 552 9.254 22.171 21.173 1.00 0.00 SOLV H -ATOM 1674 H2 TIP3 552 9.409 21.520 19.842 1.00 0.00 SOLV H -ATOM 1675 OH2 TIP3 553 6.168 24.683 25.974 1.00 0.00 SOLV O -ATOM 1676 H1 TIP3 553 5.215 24.874 26.061 1.00 0.00 SOLV H -ATOM 1677 H2 TIP3 553 6.219 24.608 24.994 1.00 0.00 SOLV H -ATOM 1678 OH2 TIP3 554 10.903 25.783 24.122 1.00 0.00 SOLV O -ATOM 1679 H1 TIP3 554 10.910 26.700 24.435 1.00 0.00 SOLV H -ATOM 1680 H2 TIP3 554 11.786 25.671 23.724 1.00 0.00 SOLV H -ATOM 1681 OH2 TIP3 555 6.839 22.907 19.280 1.00 0.00 SOLV O -ATOM 1682 H1 TIP3 555 6.464 22.751 20.171 1.00 0.00 SOLV H -ATOM 1683 H2 TIP3 555 6.224 23.586 18.948 1.00 0.00 SOLV H -ATOM 1684 OH2 TIP3 556 0.750 23.014 25.791 1.00 0.00 SOLV O -ATOM 1685 H1 TIP3 556 0.061 22.756 26.441 1.00 0.00 SOLV H -ATOM 1686 H2 TIP3 556 1.531 23.075 26.351 1.00 0.00 SOLV H -ATOM 1687 OH2 TIP3 557 1.218 23.381 21.567 1.00 0.00 SOLV O -ATOM 1688 H1 TIP3 557 2.059 23.849 21.444 1.00 0.00 SOLV H -ATOM 1689 H2 TIP3 557 0.762 23.699 20.772 1.00 0.00 SOLV H -ATOM 1690 OH2 TIP3 558 3.351 24.871 25.599 1.00 0.00 SOLV O -ATOM 1691 H1 TIP3 558 2.505 24.957 25.116 1.00 0.00 SOLV H -ATOM 1692 H2 TIP3 558 3.505 23.901 25.543 1.00 0.00 SOLV H -ATOM 1693 OH2 TIP3 559 6.298 24.470 23.261 1.00 0.00 SOLV O -ATOM 1694 H1 TIP3 559 7.268 24.480 23.232 1.00 0.00 SOLV H -ATOM 1695 H2 TIP3 559 6.073 24.929 22.415 1.00 0.00 SOLV H -ATOM 1696 OH2 TIP3 560 5.866 25.396 20.762 1.00 0.00 SOLV O -ATOM 1697 H1 TIP3 560 5.292 25.249 19.992 1.00 0.00 SOLV H -ATOM 1698 H2 TIP3 560 6.653 25.818 20.345 1.00 0.00 SOLV H -ATOM 1699 OH2 TIP3 561 3.880 22.192 25.525 1.00 0.00 SOLV O -ATOM 1700 H1 TIP3 561 3.405 21.340 25.397 1.00 0.00 SOLV H -ATOM 1701 H2 TIP3 561 4.738 21.975 25.139 1.00 0.00 SOLV H -ATOM 1702 OH2 TIP3 562 12.329 22.811 21.402 1.00 0.00 SOLV O -ATOM 1703 H1 TIP3 562 11.426 22.757 21.013 1.00 0.00 SOLV H -ATOM 1704 H2 TIP3 562 12.437 23.761 21.586 1.00 0.00 SOLV H -ATOM 1705 OH2 TIP3 563 13.238 25.334 22.551 1.00 0.00 SOLV O -ATOM 1706 H1 TIP3 563 13.933 24.772 22.942 1.00 0.00 SOLV H -ATOM 1707 H2 TIP3 563 13.716 26.165 22.415 1.00 0.00 SOLV H -ATOM 1708 OH2 TIP3 564 17.662 25.125 22.302 1.00 0.00 SOLV O -ATOM 1709 H1 TIP3 564 17.327 24.957 21.383 1.00 0.00 SOLV H -ATOM 1710 H2 TIP3 564 17.512 26.100 22.322 1.00 0.00 SOLV H -ATOM 1711 OH2 TIP3 565 12.100 21.418 23.743 1.00 0.00 SOLV O -ATOM 1712 H1 TIP3 565 12.158 21.906 22.894 1.00 0.00 SOLV H -ATOM 1713 H2 TIP3 565 12.557 22.036 24.360 1.00 0.00 SOLV H -ATOM 1714 OH2 TIP3 566 8.976 23.908 24.389 1.00 0.00 SOLV O -ATOM 1715 H1 TIP3 566 9.700 24.553 24.204 1.00 0.00 SOLV H -ATOM 1716 H2 TIP3 566 8.760 24.140 25.300 1.00 0.00 SOLV H -ATOM 1717 OH2 TIP3 567 9.648 20.571 24.671 1.00 0.00 SOLV O -ATOM 1718 H1 TIP3 567 9.502 21.423 25.107 1.00 0.00 SOLV H -ATOM 1719 H2 TIP3 567 10.578 20.687 24.365 1.00 0.00 SOLV H -ATOM 1720 OH2 TIP3 568 5.722 22.179 21.714 1.00 0.00 SOLV O -ATOM 1721 H1 TIP3 568 5.623 22.972 22.274 1.00 0.00 SOLV H -ATOM 1722 H2 TIP3 568 6.596 21.866 22.036 1.00 0.00 SOLV H -ATOM 1723 OH2 TIP3 569 2.188 25.440 20.007 1.00 0.00 SOLV O -ATOM 1724 H1 TIP3 569 1.936 26.280 20.452 1.00 0.00 SOLV H -ATOM 1725 H2 TIP3 569 1.745 25.550 19.165 1.00 0.00 SOLV H -ATOM 1726 OH2 TIP3 570 8.001 26.501 19.547 1.00 0.00 SOLV O -ATOM 1727 H1 TIP3 570 8.162 27.334 19.055 1.00 0.00 SOLV H -ATOM 1728 H2 TIP3 570 8.915 26.306 19.832 1.00 0.00 SOLV H -ATOM 1729 OH2 TIP3 571 16.873 24.833 19.780 1.00 0.00 SOLV O -ATOM 1730 H1 TIP3 571 17.398 25.268 19.077 1.00 0.00 SOLV H -ATOM 1731 H2 TIP3 571 16.441 24.105 19.281 1.00 0.00 SOLV H -ATOM 1732 OH2 TIP3 572 14.829 26.467 25.210 1.00 0.00 SOLV O -ATOM 1733 H1 TIP3 572 15.142 25.603 24.884 1.00 0.00 SOLV H -ATOM 1734 H2 TIP3 572 15.471 26.680 25.890 1.00 0.00 SOLV H -ATOM 1735 OH2 TIP3 573 15.860 22.554 18.664 1.00 0.00 SOLV O -ATOM 1736 H1 TIP3 573 16.254 22.013 19.376 1.00 0.00 SOLV H -ATOM 1737 H2 TIP3 573 14.917 22.297 18.699 1.00 0.00 SOLV H -ATOM 1738 OH2 TIP3 574 15.654 24.172 23.909 1.00 0.00 SOLV O -ATOM 1739 H1 TIP3 574 15.912 23.220 23.905 1.00 0.00 SOLV H -ATOM 1740 H2 TIP3 574 16.386 24.529 23.361 1.00 0.00 SOLV H -ATOM 1741 OH2 TIP3 575 16.369 21.548 23.888 1.00 0.00 SOLV O -ATOM 1742 H1 TIP3 575 16.533 21.010 24.694 1.00 0.00 SOLV H -ATOM 1743 H2 TIP3 575 15.646 21.018 23.489 1.00 0.00 SOLV H -ATOM 1744 OH2 TIP3 576 17.502 21.279 20.574 1.00 0.00 SOLV O -ATOM 1745 H1 TIP3 576 18.020 20.724 19.956 1.00 0.00 SOLV H -ATOM 1746 H2 TIP3 576 18.152 21.976 20.798 1.00 0.00 SOLV H -ATOM 1747 OH2 TIP3 577 0.486 21.510 23.363 1.00 0.00 SOLV O -ATOM 1748 H1 TIP3 577 0.604 21.938 24.233 1.00 0.00 SOLV H -ATOM 1749 H2 TIP3 577 0.745 22.246 22.768 1.00 0.00 SOLV H -ATOM 1750 OH2 TIP3 578 17.190 20.113 26.025 1.00 0.00 SOLV O -ATOM 1751 H1 TIP3 578 17.853 19.402 25.934 1.00 0.00 SOLV H -ATOM 1752 H2 TIP3 578 17.784 20.836 26.292 1.00 0.00 SOLV H -ATOM 1753 OH2 TIP3 579 2.837 19.686 25.155 1.00 0.00 SOLV O -ATOM 1754 H1 TIP3 579 2.346 19.471 24.355 1.00 0.00 SOLV H -ATOM 1755 H2 TIP3 579 3.198 18.802 25.390 1.00 0.00 SOLV H -ATOM 1756 OH2 TIP3 580 1.594 19.638 21.684 1.00 0.00 SOLV O -ATOM 1757 H1 TIP3 580 2.295 20.149 21.221 1.00 0.00 SOLV H -ATOM 1758 H2 TIP3 580 1.218 20.314 22.289 1.00 0.00 SOLV H -ATOM 1759 OH2 TIP3 581 7.467 19.074 25.889 1.00 0.00 SOLV O -ATOM 1760 H1 TIP3 581 8.220 19.588 25.549 1.00 0.00 SOLV H -ATOM 1761 H2 TIP3 581 7.492 19.259 26.840 1.00 0.00 SOLV H -ATOM 1762 OH2 TIP3 582 14.308 19.902 23.055 1.00 0.00 SOLV O -ATOM 1763 H1 TIP3 582 13.520 20.445 23.263 1.00 0.00 SOLV H -ATOM 1764 H2 TIP3 582 13.898 19.013 23.140 1.00 0.00 SOLV H -ATOM 1765 OH2 TIP3 583 3.691 20.938 20.288 1.00 0.00 SOLV O -ATOM 1766 H1 TIP3 583 4.211 20.391 19.669 1.00 0.00 SOLV H -ATOM 1767 H2 TIP3 583 4.399 21.334 20.846 1.00 0.00 SOLV H -ATOM 1768 OH2 TIP3 584 8.268 21.933 22.651 1.00 0.00 SOLV O -ATOM 1769 H1 TIP3 584 8.609 21.153 23.126 1.00 0.00 SOLV H -ATOM 1770 H2 TIP3 584 8.529 22.649 23.272 1.00 0.00 SOLV H -ATOM 1771 OH2 TIP3 585 19.551 26.479 24.268 1.00 0.00 SOLV O -ATOM 1772 H1 TIP3 585 19.634 27.267 23.700 1.00 0.00 SOLV H -ATOM 1773 H2 TIP3 585 18.947 25.942 23.731 1.00 0.00 SOLV H -ATOM 1774 OH2 TIP3 586 24.527 24.500 25.985 1.00 0.00 SOLV O -ATOM 1775 H1 TIP3 586 23.587 24.659 25.777 1.00 0.00 SOLV H -ATOM 1776 H2 TIP3 586 24.917 24.514 25.084 1.00 0.00 SOLV H -ATOM 1777 OH2 TIP3 587 25.990 23.578 19.155 1.00 0.00 SOLV O -ATOM 1778 H1 TIP3 587 25.753 22.896 19.813 1.00 0.00 SOLV H -ATOM 1779 H2 TIP3 587 25.278 23.493 18.506 1.00 0.00 SOLV H -ATOM 1780 OH2 TIP3 588 19.394 21.787 26.369 1.00 0.00 SOLV O -ATOM 1781 H1 TIP3 588 20.331 21.766 26.616 1.00 0.00 SOLV H -ATOM 1782 H2 TIP3 588 19.469 21.683 25.394 1.00 0.00 SOLV H -ATOM 1783 OH2 TIP3 589 19.391 23.212 21.398 1.00 0.00 SOLV O -ATOM 1784 H1 TIP3 589 20.082 23.793 21.019 1.00 0.00 SOLV H -ATOM 1785 H2 TIP3 589 18.792 23.898 21.757 1.00 0.00 SOLV H -ATOM 1786 OH2 TIP3 590 21.775 24.829 25.465 1.00 0.00 SOLV O -ATOM 1787 H1 TIP3 590 21.030 25.070 24.887 1.00 0.00 SOLV H -ATOM 1788 H2 TIP3 590 21.839 23.857 25.310 1.00 0.00 SOLV H -ATOM 1789 OH2 TIP3 591 25.406 24.503 23.310 1.00 0.00 SOLV O -ATOM 1790 H1 TIP3 591 26.303 24.864 23.209 1.00 0.00 SOLV H -ATOM 1791 H2 TIP3 591 24.954 24.888 22.523 1.00 0.00 SOLV H -ATOM 1792 OH2 TIP3 592 24.305 25.270 20.959 1.00 0.00 SOLV O -ATOM 1793 H1 TIP3 592 23.395 25.435 20.674 1.00 0.00 SOLV H -ATOM 1794 H2 TIP3 592 24.727 24.911 20.160 1.00 0.00 SOLV H -ATOM 1795 OH2 TIP3 593 22.343 22.195 25.180 1.00 0.00 SOLV O -ATOM 1796 H1 TIP3 593 22.029 21.264 25.231 1.00 0.00 SOLV H -ATOM 1797 H2 TIP3 593 23.273 22.069 24.955 1.00 0.00 SOLV H -ATOM 1798 OH2 TIP3 594 25.024 22.101 21.429 1.00 0.00 SOLV O -ATOM 1799 H1 TIP3 594 25.024 22.852 22.048 1.00 0.00 SOLV H -ATOM 1800 H2 TIP3 594 25.557 21.462 21.927 1.00 0.00 SOLV H -ATOM 1801 OH2 TIP3 595 20.950 25.437 20.583 1.00 0.00 SOLV O -ATOM 1802 H1 TIP3 595 20.908 26.258 21.122 1.00 0.00 SOLV H -ATOM 1803 H2 TIP3 595 20.763 25.797 19.716 1.00 0.00 SOLV H -ATOM 1804 OH2 TIP3 596 19.210 21.525 23.559 1.00 0.00 SOLV O -ATOM 1805 H1 TIP3 596 18.237 21.450 23.527 1.00 0.00 SOLV H -ATOM 1806 H2 TIP3 596 19.372 22.124 22.799 1.00 0.00 SOLV H -ATOM 1807 OH2 TIP3 597 21.579 19.646 25.731 1.00 0.00 SOLV O -ATOM 1808 H1 TIP3 597 20.674 19.270 25.703 1.00 0.00 SOLV H -ATOM 1809 H2 TIP3 597 22.084 18.816 25.619 1.00 0.00 SOLV H -ATOM 1810 OH2 TIP3 598 20.733 19.685 21.864 1.00 0.00 SOLV O -ATOM 1811 H1 TIP3 598 21.331 20.235 21.324 1.00 0.00 SOLV H -ATOM 1812 H2 TIP3 598 20.359 20.325 22.494 1.00 0.00 SOLV H -ATOM 1813 OH2 TIP3 599 26.093 19.045 26.009 1.00 0.00 SOLV O -ATOM 1814 H1 TIP3 599 26.828 19.644 25.830 1.00 0.00 SOLV H -ATOM 1815 H2 TIP3 599 26.125 18.950 26.982 1.00 0.00 SOLV H -ATOM 1816 OH2 TIP3 600 22.631 21.099 20.150 1.00 0.00 SOLV O -ATOM 1817 H1 TIP3 600 23.051 20.463 19.541 1.00 0.00 SOLV H -ATOM 1818 H2 TIP3 600 23.405 21.425 20.653 1.00 0.00 SOLV H -TER diff --git a/data/benz/waterbox/openmm/step4_equilibration.inp b/data/benz/waterbox/openmm/step4_equilibration.inp deleted file mode 100644 index bc3147a5..00000000 --- a/data/benz/waterbox/openmm/step4_equilibration.inp +++ /dev/null @@ -1,28 +0,0 @@ -mini_nstep = 5000 # Number of steps for minimization -mini_Tol = 100.0 # Minimization energy tolerance - -gen_vel = yes # Generate initial velocities -gen_temp = 303.15 # Temperature for generating initial velocities (K) - -nstep = 125000 # Number of steps to run -dt = 0.001 # Time-step (ps) - -nstout = 1000 # Writing output frequency (steps) -nstdcd = 5000 # Writing coordinates trajectory frequency (steps) - -coulomb = PME # Electrostatic cut-off method -ewald_Tol = 0.0005 # Ewald error tolerance -vdw = Force-switch # vdW cut-off method -r_on = 1.0 # Switch-on distance (nm) -r_off = 1.2 # Switch-off distance (nm) - -temp = 303.15 # Temperature (K) -fric_coeff = 1 # Friction coefficient for Langevin dynamics - -pcouple = no # Turn on/off pressure coupling - -cons = HBonds # Constraints mehtod - -rest = yes # Turn on/off restraints -fc_bb = 400.0 # Positional restraint force constant for protein backbone (kJ/mol/nm^2) -fc_sc = 40.0 # Positional restraint force constant for protein side-chain (kJ/mol/nm^2) diff --git a/data/benz/waterbox/openmm/step5_production.inp b/data/benz/waterbox/openmm/step5_production.inp deleted file mode 100644 index 9dfa8696..00000000 --- a/data/benz/waterbox/openmm/step5_production.inp +++ /dev/null @@ -1,24 +0,0 @@ -nstep = 500000 # Number of steps to run -dt = 0.002 # Time-step (ps) - -nstout = 1000 # Writing output frequency (steps) -nstdcd = 50000 # Writing coordinates trajectory frequency (steps) - -coulomb = PME # Electrostatic cut-off method -ewald_Tol = 0.0005 # Ewald error tolerance -vdw = Force-switch # vdW cut-off method -r_on = 1.0 # Switch-on distance (nm) -r_off = 1.2 # Switch-off distance (nm) - -temp = 303.15 # Temperature (K) -fric_coeff = 1 # Friction coefficient for Langevin dynamics - -pcouple = yes # Turn on/off pressure coupling -p_ref = 1.0 # Pressure (Pref or Pxx, Pyy, Pzz; bar) -p_type = isotropic # MonteCarloBarostat type -p_freq = 100 # Pressure coupling frequency (steps) - -cons = HBonds # Constraints mehtod - -rest = no # Turn on/off restraints - diff --git a/data/benz/waterbox/openmm/sysinfo.dat b/data/benz/waterbox/openmm/sysinfo.dat deleted file mode 100644 index e9b6a8cf..00000000 --- a/data/benz/waterbox/openmm/sysinfo.dat +++ /dev/null @@ -1 +0,0 @@ -{"dimensions": [27.0, 27.0, 27.0, 90.0, 90.0, 90.0]} \ No newline at end of file diff --git a/data/benz/waterbox/step1_pdbreader.crd b/data/benz/waterbox/step1_pdbreader.crd deleted file mode 100644 index d16223bb..00000000 --- a/data/benz/waterbox/step1_pdbreader.crd +++ /dev/null @@ -1,23 +0,0 @@ -* GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J -* READ PDB, MANIPULATE STRUCTURE IF NEEDED, AND GENERATE TOPOLOGY FILE -* DATE: 4/13/21 5: 9: 0 CREATED BY USER: apache -* - 18 EXT - 1 1 BMI C1 5.5550000000 -9.9050000000 21.4760000000 HETA 1 0.0000000000 - 2 1 BMI C2 4.9870000000 -9.2430000000 20.3710000000 HETA 1 0.0000000000 - 3 1 BMI C3 4.7210000000 -7.8850000000 20.4980000000 HETA 1 0.0000000000 - 4 1 BMI N1 4.6070000000 -5.8670000000 21.4310000000 HETA 1 0.0000000000 - 5 1 BMI C4 4.1030000000 -5.8410000000 20.1080000000 HETA 1 0.0000000000 - 6 1 BMI N2 4.1610000000 -7.0020000000 19.5480000000 HETA 1 0.0000000000 - 7 1 BMI C5 4.9930000000 -7.1960000000 21.6410000000 HETA 1 0.0000000000 - 8 1 BMI C6 5.5580000000 -7.8130000000 22.7640000000 HETA 1 0.0000000000 - 9 1 BMI C7 5.8400000000 -9.1950000000 22.6680000000 HETA 1 0.0000000000 - 10 1 BMI C8 5.8610000000 -7.0640000000 24.0280000000 HETA 1 0.0000000000 - 11 1 BMI H1 4.8908693994 -6.8027520050 24.5022542597 HETA 1 0.0000000000 - 12 1 BMI H2 6.4212314135 -6.1381709873 23.7790817467 HETA 1 0.0000000000 - 13 1 BMI H3 6.4500212454 -7.7158541153 24.7070574934 HETA 1 0.0000000000 - 14 1 BMI H4 6.2758094780 -9.7130281680 23.5094853701 HETA 1 0.0000000000 - 15 1 BMI H5 5.7747602822 -10.9606048379 21.4144397527 HETA 1 0.0000000000 - 16 1 BMI H6 4.7656427148 -9.7722639818 19.4562236199 HETA 1 0.0000000000 - 17 1 BMI H7 4.6768700927 -5.1017554422 22.0861712144 HETA 1 0.0000000000 - 18 1 BMI H8 3.7175539559 -4.9344308483 19.6415729466 HETA 1 0.0000000000 diff --git a/data/benz/waterbox/step1_pdbreader.inp b/data/benz/waterbox/step1_pdbreader.inp deleted file mode 100644 index de4e75cd..00000000 --- a/data/benz/waterbox/step1_pdbreader.inp +++ /dev/null @@ -1,101 +0,0 @@ -* GENERATED BY CHARMM-GUI (http://www.charmm-gui.org) v3.2.2 on Apr, 13. 2021. JOBID=1830487955 -* READ PDB, MANIPULATE STRUCTURE IF NEEDED, AND GENERATE TOPOLOGY FILE -* - -DIMENS CHSIZE 5000000 MAXRES 3000000 - -! Read topology and parameter files -stream toppar.str - -open read card unit 10 name benz_orig_heta.crd -read sequence coor card unit 10 resid -generate HETA setup warn first none last none - -open read unit 10 card name benz_orig_heta.crd -read coor unit 10 card resid - -!Print heavy atoms with unknown coordinates -coor print sele ( .not. INIT ) .and. ( .not. hydrogen ) end - -define ROT sele .byres. (.not. INIT .and. (type CB .or. type CG*)) .and. .not. resn *PRO end -define XXX sele ROT .and. type CA end -set nres = ?nsel -set ires = 1 -label build_rot - define YYY sele .byres. ( XXX .subset. @ires ) end - define ZZZ sele .bonded. YYY .and. .not. YYY .and. .not. (type N .or. type C) end - if ?nsel .gt. 0 define ROT sele ROT .and. .not. YYY end - incr ires by 1 -if ires .le. @nres goto build_rot - -ic param -ic build -define LONEPAIR sele chem LPH end -if ?nsel .gt. 0 coor shake sele LONEPAIR end -prnlev 0 -hbuild sele hydr end -prnlev 5 - -! check if there are unknown coordinate -define XXX sele .not. INIT show end -if ?nsel .gt. 0 stop ! ABNORMAL TERMINATION: Undefined coordinates - -ENERGY - -define XXX sele ROT .and. type CB end -if ?nsel .gt. 0 then - cons fix sele .not. ROT end - MOVE ADD MVTP TORS DMAX 360.0 sele ROT .and. type CA end - - sele ROT .and. type CB end - MC NSTEP 5000 - MOVE DELETE MVIN 1 - cons fix sele none end -endif - - -open write unit 10 card name step1_pdbreader.psf -write psf unit 10 card - -open write card unit 10 name step1_pdbreader.crd -write coor unit 10 card - -open write card unit 10 name step1_pdbreader.pdb -write coor pdb unit 10 official - -coor stat sele all end - -bomblev -1 - -coor orient -coor stat sele all end - -! Molecular Volume -calc dcel = 0.5 -calc xdim = int ( ( ?xmax - ?xmin + 5.0 ) / @dcel ) + 1 -calc ydim = int ( ( ?ymax - ?ymin + 5.0 ) / @dcel ) + 1 -calc zdim = int ( ( ?zmax - ?zmin + 5.0 ) / @dcel ) + 1 -calc space = @xdim * @ydim * @zdim - -scalar wmain = radius -scalar wmain add 1.4 ! use solvent accessible surface for molecular volume -scalar 1 = wmain -scalar 2 set 6 -coor volume hole space @space sele .not. resname TIP3 end -set molvol = ?volume - -calc cgtot = int ( ?cgtot ) - -open write unit 90 card name step1_pdbreader.str -write title unit 90 -* set ncharge = @cgtot -* set xmax = ?xmax -* set ymax = ?ymax -* set zmax = ?zmax -* set xmin = ?xmin -* set ymin = ?ymin -* set zmin = ?zmin -* set molvol = @molvol -* - -stop - diff --git a/data/benz/waterbox/step1_pdbreader.out b/data/benz/waterbox/step1_pdbreader.out deleted file mode 100644 index 1b1219af..00000000 --- a/data/benz/waterbox/step1_pdbreader.out +++ /dev/null @@ -1,3508 +0,0 @@ -1 - Chemistry at HARvard Macromolecular Mechanics - (CHARMM) - Developmental Version 45a2 February 15, 2020 - Revision unknown - Copyright(c) 1984-2020 President and Fellows of Harvard College - All Rights Reserved - Current operating system: Linux-3.10.0-1127.19.1.el7.x86_64(x86_64) - Compiler version: Intel 1800.1 - Created on 4/13/21 at 5:08:51 by user: apache - - Maximum number of ATOMS: 360720, and RESidues: 120240 - RDTITL> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. JOBID=1830487955 - RDTITL> * READ PDB, MANIPULATE STRUCTURE IF NEEDED, AND GENERATE TOPOLOGY FILE - RDTITL> * - - CHARMM> - - CHARMM> DIMENS CHSIZE 5000000 MAXRES 3000000 -Size Original New -MAXA 360720 5000000 -MAXB 360720 5000000 -MAXT 721440 10000000 -MAXP 1082160 15000000 -MAXIMP 180360 2500000 -MAXNB 90180 1250000 -MAXPAD 360720 5000000 -MAXRES 120240 3000000 -MAXSEG 45090 625000 -MAXATC 1400 -MAXCB 3000 -MAXCT 50000 -MAXCP 20000 -MAXCI 1200 -MAXCH 6400 -MAXCN 502503 -MAXCRT 120240 1666666 - - CHARMM> - - CHARMM> ! Read topology and parameter files - CHARMM> stream toppar.str - VOPEN> Attempting to open::toppar.str:: - OPNLGU> Unit 99 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar.str - - INPUT STREAM SWITCHING TO UNIT 99 - RDTITL> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. JOBID=1830487955 - RDTITL> * STREAM FILE FOR TOPOLOGY AND PARAMETER READING - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! protein topology and parameter - CHARMM> open read card unit 10 name toppar/top_all36_prot.rtf - VOPEN> Attempting to open::toppar/top_all36_prot.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_prot.rtf - - CHARMM> read rtf card unit 10 - MAINIO> Residue topology file being read from unit 10. - TITLE> *>>>>>>>>CHARMM36 ALL-HYDROGEN TOPOLOGY FILE FOR PROTEINS <<<<<< - TITLE> *>>>>> INCLUDES PHI, PSI CROSS TERM MAP (CMAP) CORRECTION <<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>>> MAY 2011 <<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - TITLE> * PARAMETER SET DISCUSSION FORUM - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36m_prot.prm - VOPEN> Attempting to open::toppar/par_all36m_prot.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36m_prot.prm - - CHARMM> read para card unit 20 flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> *>>>> CHARMM36 ALL-HYDROGEN PARAMETER FILE FOR PROTEINS <<<<<<<<<< - TITLE> *>>>>> INCLUDES PHI, PSI CROSS TERM MAP (CMAP) CORRECTION <<<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>>> JAN. 2016 <<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - TITLE> * PARAMETER SET DISCUSSION FORUM - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! nucleic acids - CHARMM> open read card unit 10 name toppar/top_all36_na.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_na.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_na.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * \\\\ CHARMM36 ALL-HYDROGEN NUCLEIC ACID TOPOLOGY FILE //// - TITLE> * ALEXANDER D. MACKERELL JR. AND COWORKERS - TITLE> * APRIL 2011 - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - TITLE> * PARAMETER SET DISCUSSION FORUM - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_na.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_na.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_na.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * \\\\ CHARMM36 ALL-HYDROGEN NUCLEIC ACID PARAMETER FILE //// - TITLE> * ALEXANDER D. MACKERELL JR. AND COWORKERS - TITLE> * APRIL 2011 - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG PARAMETER - TITLE> * SET DISCUSSION FORUM - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! carbohydrates - CHARMM> open read card unit 10 name toppar/top_all36_carb.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_carb.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_carb.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * $ID: TOP_ALLXX_SUGAR.INP,V 1.106 2014/08/19 19:07:43 ALEX EXP $ - TITLE> *>>>>>>>>>>>> ALL-HYDROGEN TOPOLOGIES USED IN THE <<<<<<<<<<<<<<<< - TITLE> *>>>>> DEVELOPMENT OF THE CHARMM CARBOHYDRATE FORCE FIELD<<<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>> JUNE 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> *>>>>>>>> DIRECT COMMENTS TO ALEXANDER D. MACKERELL JR. <<<<<<<<<< - TITLE> *>>>>>>>>>> VIA THE CHARMM WEB SITE: WWW.CHARMM.ORG <<<<<<<<<<<<<< - TITLE> *>>>>>>>>>>>>>>> PARAMETER SET DISCUSSION FORUM <<<<<<<<<<<<<<<<<< - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_carb.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_carb.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_carb.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * $ID: PAR_ALLXX_SUGAR.INP,V 1.132 2014/08/19 19:03:21 ALEX EXP $ - TITLE> *>>>>>>>>>>>> ALL-HYDROGEN PARAMETERS USED IN THE <<<<<<<<<<<<<<<< - TITLE> *>>>>> DEVELOPMENT OF THE CHARMM CARBOHYDRATE FORCE FIELD<<<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>> JUNE 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> *>>>>>>>> DIRECT COMMENTS TO ALEXANDER D. MACKERELL JR. <<<<<<<<<< - TITLE> *>>>>>>>>>> VIA THE CHARMM WEB SITE: WWW.CHARMM.ORG <<<<<<<<<<<<<< - TITLE> *>>>>>>>>>>>>>>> PARAMETER SET DISCUSSION FORUM <<<<<<<<<<<<<<<<<< - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! lipids - CHARMM> open read card unit 10 name toppar/top_all36_lipid.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_lipid.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_lipid.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * \\\\\\\ CHARMM36 ALL-HYDROGEN LIPID TOPOLOGY FILE /////// - TITLE> * ALL COMMENTS AND QUESTIONS SHOULD BE SUBMITTED TO THE - TITLE> * PARAMETER FORUM AT THE CHARMM WEBSITE: WWW.CHARMM.ORG - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_lipid.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_lipid.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_lipid.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * \\\\\\\ CHARMM36 ALL-HYDROGEN LIPID PARAMETER FILE /////// - TITLE> * ALL COMMENTS AND QUESTIONS SHOULD BE SUBMITTED TO THE - TITLE> * PARAMETER FORUM AT THE CHARMM WEBSITE: WWW.CHARMM.ORG - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! CGENFF - CHARMM> open read card unit 10 name toppar/top_all36_cgenff.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_cgenff.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_cgenff.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * -------------------------------------------------------------------------- * - TITLE> * CGENFF: TOPOLOGY FOR THE CHARMM GENERAL FORCE FIELD V. 4.4 * - TITLE> * FOR SMALL MOLECULE DRUG DESIGN * - TITLE> * -------------------------------------------------------------------------- * - TITLE> * - - DRUDES PARTICLES WILL BE GENERATED AUTOMATICALLY FOR ALL ATOMS WITH NON-ZERO ALPHA - Thole-type dipole screening, Slater-Delta shape {S(u) = 1 - (1+u/2)*exp(-u)}, default radius = 1.300000 - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_cgenff.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_cgenff.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_cgenff.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * -------------------------------------------------------------------------- * - TITLE> * CGENFF: PARAMETERS FOR THE CHARMM GENERAL FORCE FIELD V. 4.4 * - TITLE> * FOR SMALL MOLECULE DRUG DESIGN * - TITLE> * -------------------------------------------------------------------------- * - TITLE> * 2017/8: IF PROTEIN, NUCLEIC ACID AND CARBOHYDRATE TOPOLOGY AND PARAMETER FILES - TITLE> * ARE NOT READ PRIOR TO THE CGENFF FILES "WARNING: ATOMS IN NBFIX ' errors will - TITLE> * BE ENCOUNTERED. THESE CAN BE PASSED BY SETTING BOMLEV ( -2) PRIOR TO READING - TITLE> * THIS FILE. IN ADDITION, WHEN GENERATING AROMATIC HALOGENS (CL, BR, I) WITH - TITLE> * PRE C41B/C42A VERSIONS OF CHARMM "MISSING PARAMETER" ERRORS WILL BE - TITLE> * ENCOUNTERED THAT ALSO REQUIRE SETTING BOMLEV ( -2). - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! Interface FF - CHARMM> open read card unit 10 name toppar/top_interface.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_interface.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_interface.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * INTERFACE FF - TITLE> * TOPOLOGY FOR NANOMATERIALS - TITLE> * - - CHARMM> - - CHARMM> open read card unit 10 name toppar/par_interface.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/par_interface.prm:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_interface.prm - - CHARMM> read para card unit 10 append flex - - PARAMETER FILE BEING READ FROM UNIT 10 - TITLE> * INTERFACE FF - TITLE> * TOPOLOGY AND PARAMETER FOR CALY MINERALS, CEMENT MINERALS - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> stream toppar/toppar_all36_nano_lig.str - VOPEN> Attempting to open::toppar/toppar_all36_nano_lig.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_nano_lig.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR NANO-LIGAND - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SYNTHETIC POLYMER PARAMETER - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_nanolig_patch.str - VOPEN> Attempting to open::toppar/toppar_all36_nanolig_patch.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_nanolig_patch.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for synthetic polymer - CHARMM> stream toppar/toppar_all36_synthetic_polymer.str - VOPEN> Attempting to open::toppar/toppar_all36_synthetic_polymer.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_synthetic_polymer.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SYNTHETIC POLYMER PARAMETER - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 432): CG1N CG32 is replaced - PARRDR> Error: Repeated BOND parameter ( 807): CG32 NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1180): CG32 CG1N NG1T is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2090): CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1960): CG2O CG31 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1232): CG33 CG2D CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2080): CG1N CG32 HGA2 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2012): CG32 CG31 OG30 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2894): CG32 NG31 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1964): CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1974): CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1958): CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1984): CG2R CG31 OG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 3631): CG2O CG30 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6418): CG32 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6418): CG32 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3818): OG31 CG2O CG31 NG2S is replaced - PARRDR> Error: Repeated DIHE parameter ( 7125): HGA3 CG33 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2991): CG33 CG2D CG33 HGA3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6440): CG33 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6440): CG33 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6060): OG30 CG31 CG32 HGA2 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2934): CG2D CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2935): CG2D CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3807): OG30 CG2O CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6731): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6732): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6733): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6731): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6732): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6733): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6731): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6732): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6733): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6327): CG2D CG32 CG32 CG2D is replaced - PARRDR> Error: Repeated DIHE parameter ( 6328): CG2D CG32 CG32 CG2D is replaced - PARRDR> Error: Repeated DIHE parameter ( 6737): CG2D CG32 NG31 HGPA is replaced - PARRDR> Error: Repeated DIHE parameter ( 3796): OG2D CG2O CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6058): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6059): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6058): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6059): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6780): HGA2 CG32 NG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2978): HGA4 CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6116): CG2O CG31 CG33 HGA3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3805): OG30 CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6228): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6229): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6230): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6228): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6229): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6230): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6228): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6229): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6230): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3900): OG2D CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5935): CG32 CG31 CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3810): OG30 CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3811): OG30 CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5937): CG33 CG31 CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2936): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2937): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2938): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2936): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2937): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2938): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2936): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2937): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2938): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6222): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6223): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6224): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6222): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6223): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6224): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6222): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6223): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6224): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6219): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6220): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6221): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6219): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6220): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6221): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6219): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6220): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6221): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5909): CG2O CG31 CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2968): CG33 CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2969): CG33 CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2970): CG33 CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3815): OG31 CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3820): OG31 CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5908): CG2O CG31 CG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3794): OG2D CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5913): CG2O CG31 CG31 HGA1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3800): OG2D CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4935): CG2R CG2R CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6008): CG31 CG31 CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5941): CG33 CG31 CG31 OG31 is replaced - PARRDR> Error: Repeated IMPH parameter ( 142): CG2O OG2D OG2D CG31 is replaced - PARRDR> Error: Repeated IMPH parameter ( 141): CG2O OG2D OG2D CG30 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_synthetic_polymer_patch.str - VOPEN> Attempting to open::toppar/toppar_all36_synthetic_polymer_patch.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_synthetic_polymer_patch.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_polymer_solvent.str - VOPEN> Attempting to open::toppar/toppar_all36_polymer_solvent.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_polymer_solvent.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SYNTHETIC POLYMER PARAMETER - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for water and ions - CHARMM> stream toppar/toppar_water_ions.str - VOPEN> Attempting to open::toppar/toppar_water_ions.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_water_ions.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPLOGY AND PARAMETER INFORMATION FOR WATER AND IONS. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_water_ions.inp - CHARMM> - - CHARMM> ! IMPORTANT NOTE: this file contains NBFixes between carboxylates and sodium, - CHARMM> ! which will only apply if the main files containing carboxylate atom types - CHARMM> ! have been read in first! - CHARMM> - - CHARMM> !references - CHARMM> ! - CHARMM> !TIP3P water model - CHARMM> ! - CHARMM> !W.L. Jorgensen; J.Chandrasekhar; J.D. Madura; R.W. Impey; - CHARMM> !M.L. Klein; "Comparison of simple potential functions for - CHARMM> !simulating liquid water", J. Chem. Phys. 79 926-935 (1983). - CHARMM> ! - CHARMM> !IONS - CHARMM> ! - CHARMM> !Ions from Roux and coworkers - CHARMM> ! - CHARMM> !Beglov, D. and Roux, B., Finite Representation of an Infinite - CHARMM> !Bulk System: Solvent Boundary Potential for Computer Simulations, - CHARMM> !Journal of Chemical Physics, 1994, 100: 9050-9063 - CHARMM> ! - CHARMM> !ZINC - CHARMM> ! - CHARMM> !Stote, R.H. and Karplus, M. Zinc Binding in Proteins and - CHARMM> !Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: - CHARMM> !Structure, Function, and Genetics 23:12-31 (1995) - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "434" - Parameter: NAT <- "434" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "434" - Parameter: NAT -> "434" - RDCMND: can not substitute energy "?NATC"" - Comparing ""434"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "434" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR WATER AND IONS - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR WATER AND IONS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! The following section contains NBFixes for sodium interacting with - CHARMM> ! carboxylate oxygens of various CHARMM force fields. It will generate - CHARMM> ! level -1 warnings whenever any of these force fields have not been - CHARMM> ! read prior to the current stream file. Since we don't want to force - CHARMM> ! the user to always read all the force fields, we're suppressing the - CHARMM> ! warnings. The only side effect is that you will have "most severe - CHARMM> ! warning was at level 0" at the end of your output. Also note that - CHARMM> ! the user is responsible for reading the current file last if they - CHARMM> ! want the NBFixes to apply. A more elegant solution would require new - CHARMM> ! features to be added to CHARMM. - CHARMM> ! parallel fix, to avoid duplicated messages in the log - CHARMM> set para - Parameter: PARA <- "" - - CHARMM> if ?NUMNODE gt 1 set para node 0 - RDCMND substituted energy or value "?NUMNODE" to "1" - Comparing "1" and "1". - IF test evaluated as false. Skipping command - - CHARMM> - - CHARMM> set wrn ?WRNLEV - RDCMND substituted energy or value "?WRNLEV" to "5" - Parameter: WRN <- "5" - - CHARMM> ! Some versions of CHARMM don't seem to initialize wrnlev... - CHARMM> if "@WRN" eq "?WRNLEV" set wrn 5 - Parameter: WRN -> "5" - RDCMND: can not substitute energy "?WRNLEV"" - Comparing ""5"" and ""?WRNLEV"". - IF test evaluated as false. Skipping command - - CHARMM> set bom ?bomlev - RDCMND substituted energy or value "?BOMLEV" to "0" - Parameter: BOM <- "0" - - CHARMM> WRNLEV -1 @PARA - Parameter: PARA -> "" - - CHARMM> BOMLEV -1 @PARA - Parameter: PARA -> "" - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NBFIX BETWEEN CARBOXYLATE AND SODIUM - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> BOMLEV @bom @PARA - Parameter: BOM -> "0" - Parameter: PARA -> "" - - CHARMM> WRNLEV @wrn @PARA - Parameter: WRN -> "5" - Parameter: PARA -> "" - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_dum_noble_gases.str - VOPEN> Attempting to open::toppar/toppar_dum_noble_gases.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_dum_noble_gases.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPLOGY AND PARAMETER INFORMATION FOR HELIUM, NEON AND A DUMMY ATOM. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_dum_nobel_gases.inp - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "451" - Parameter: NAT <- "451" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "451" - Parameter: NAT -> "451" - RDCMND: can not substitute energy "?NATC"" - Comparing ""451"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "451" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR HELIUM, NEON AND A DUMMY ATOM. - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR HELIUM, NEON AND A DUMMY ATOM. - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_ions_won.str - VOPEN> Attempting to open::toppar/toppar_ions_won.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_ions_won.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOP_IONS_WON.STR: GENERAL MODEL FOR MONO-, DI-, AND TRIVALENT CATIONS - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !This is a comprehensive set of ions developed using stochastic boundary - CHARMM> !conditions. It is strongly recommended that ion parameters in - CHARMM> !toppar_water_ions.str be used if available, as they are more highly - CHARMM> !optimized. Accordingly, those ions have been commented in this - CHARMM> !file. - CHARMM> ! - CHARMM> !reference - CHARMM> !Won, Y., "Force Field for Monovalent, Divalent, and Trivalent Cations - CHARMM> !Developed under the Solvent Boundary Potential," Journal of Physical - CHARMM> !Chemistry A., 116: 11763-11767, 2012. - CHARMM> - - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "454" - Parameter: NAT <- "454" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "454" - Parameter: NAT -> "454" - RDCMND: can not substitute energy "?NATC"" - Comparing ""454"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "454" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR WATER AND IONS - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PAR_CATION.PRM FOR MONO-, DI-, AND TRIVALENT CATIONS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for protein - CHARMM> stream toppar/toppar_all36_prot_arg0.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_arg0.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_arg0.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> *>>>>>> ALL-HYDROGEN TOPOLOGY FOR NEUTRAL ARG <<<<<<<<<<<<<<<<<<<< - RDTITL> *>>>>>>>>>>>>>>>>>>>>>>> 2007 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - RDTITL> *>>>>>>>> DIRECT COMMENTS TO ALEXANDER D. MACKERELL JR. <<<<<<<<<< - RDTITL> *>>>>>>>>>>>>>>> PARAMETER FORUM, WWW.CHARMM.ORG <<<<<<<<<<<<<<<<< - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! Atom names include "R" (for Arg) as the second letter. The - CHARMM> ! only other atom types in the additive FF with this second - CHARMM> ! letter are histidine [HN]R[123] in the protein FF and CRL[12] - CHARMM> ! in toppar_all36_lipid_cholesterol.str , so no more conflicts. - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.rtf - CHARMM> ! - CHARMM> !Testcase - CHARMM> !test_all36_prot_arg0.inp - CHARMM> - - CHARMM> !Li, L., Vorobyov, I.V., MacKerell, Jr., A.D., Allen, T.W., "Is - CHARMM> !arginine charged in a membrane?" Biophysical Journal, 94: L11-L13, - CHARMM> !2008, PMCID: PMC2157258 - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR PROTEIN RELATED MODEL COMPOUNDS - RDTITL> * -*** WARNING **** residue MGU1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MGU1 0.00 -*** WARNING **** residue MGU2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MGU2 0.00 - There were 2 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> - RDTITL> No title read. - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_c36m_d_aminoacids.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_c36m_d_aminoacids.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_c36m_d_aminoacids.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> *>>>>>>CHARMM36 ALL-HYDROGEN TOPPAR FILE FOR D-PROTEINS <<<<<<< - RDTITL> *>>>>>>>>>>>>>>>>>>>>>>>>>> JAN. 2016 <<<<<<<<<<<<<<<<<<<<<<<<<<<< - RDTITL> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - RDTITL> * PARAMETER SET DISCUSSION FORUM - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !update 2016/2. use directly inverted CMAPs - CHARMM> - - CHARMM> !toppar stream file for D-amino acids. Includes new residue - CHARMM> !names, inverted CMAP and additional parameters. - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36m_prot.prm - CHARMM> ! - CHARMM> !Testcase - CHARMM> !test_all36_d_amino_acid.inp - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "518" - Parameter: NAT <- "518" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "518" - Parameter: NAT -> "518" - RDCMND: can not substitute energy "?NATC"" - Comparing ""518"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "518" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR D- AMINOACIDS - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR D- AMINOACIDS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_fluoro_alkanes.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_fluoro_alkanes.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_fluoro_alkanes.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETERS FOR FLUORINATED ALKANES. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !These parameters are maintained for historic reasons. The CGenFF - CHARMM> !halogen parameters are a significant improvement over these - CHARMM> !parameters. - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_prot_fluoro_alkanes.inp - CHARMM> - - CHARMM> !Reference - CHARMM> !Chen, I.-J., Yin, D. and MacKerell, Jr., A.D., "Combined Ab - CHARMM> !initio/Empirical Approach for Optimization of Lennard-Jones Parameters - CHARMM> !for Polar-Neutral Compounds," Journal of Computational Chemistry, - CHARMM> !2002, 23:199-213. - CHARMM> ! - CHARMM> !Note that these parameters are higly optimized to reproduce the - CHARMM> !corresponding condensed phase properties and have not been incorporated - CHARMM> !into the CHARMM22 or CHARMM27 biomolecular force fields - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR FLUOROALKANES - RDTITL> * -*** WARNING **** residue ETHA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETHA 0.0 -*** WARNING **** residue FETH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI FETH 0.0 -*** WARNING **** residue DFET already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DFET 0.0 -*** WARNING **** residue TFET already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TFET 0.0 -*** WARNING **** residue TFE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TFE 0.0 - There were 5 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * FLUOROALKANE PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_heme.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_heme.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_heme.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETER STREAM FILE FOR HEME AND RELATED - RDTITL> * LIGANDS AND PATCHES. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !updated 2016/2, allow for use of AUTOGENERATE ANGLE DIHEDRAl PATCH - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_prot_heme.inp - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR HEME AND RELATED COMPOUNDS AND PATCHES - RDTITL> * -*** WARNING **** residue CO2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI CO2 0.00 - There were 1 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * ADDITIONAL PARAMETERS FOR HEME - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_na_combined.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_na_combined.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_na_combined.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETER STREAM FILE FOR PATCHES TO CREATE - RDTITL> * MODEL COMPOUNDS AND PATCHES THAT REQUIRE BOTH PROTEIN AND - RDTITL> * NUCLEIC ACID TOPOLOGY AND PARAMETER INFORMATION - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> !top_all36_na.rtf - CHARMM> !par_all36_na.prm - CHARMM> !stream/toppar_all36_prot_fluoro_alkanes.str ! atom types an parameters for fluorinated compounds - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_prot_na_combined.inp - CHARMM> - - CHARMM> !all patches must be followed by AUTOGENERATE ANGLES DIHEDRALS - CHARMM> - - CHARMM> !PHOSPHOTYROSINE - CHARMM> ! - CHARMM> !Feng, M.-H., Philippopoulos, M., MacKerell, Jr., A.D. and Lim, C. - CHARMM> !Structural Characterization of the Phosphotyrosine Binding Region of a - CHARMM> !High-Affinity aSH2 Domain-Phosphopeptide Complex by Molecular Dynamics - CHARMM> !Simulation and Chemical Shift Calculations. Journal of the American - CHARMM> !Chemical Society, 1996, 118: 11265-11277. - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR PHOSPHORYLATED AMINO ACIDS - RDTITL> * -*** WARNING **** residue THFI already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THFI 0.00 -*** WARNING **** residue THMI already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THMI 0.00 -*** WARNING **** residue THFA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THFA 0.00 -*** WARNING **** residue THAO already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THAO 0.00 -*** WARNING **** residue RNUS already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RNUS 0.00 -*** WARNING **** residue NUCL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NUCL -1.00 -*** WARNING **** residue PPH1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PPH1 -1.00 -*** WARNING **** residue BMPH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BMPH -1.00 -*** WARNING **** residue BMPD already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BMPD -2.00 -*** WARNING **** residue BDFP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BDFP -1.00 -*** WARNING **** residue BDFD already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BDFD -2.00 -*** WARNING **** residue EP_2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI EP_2 -2.00 -*** WARNING **** residue IP_2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI IP_2 -2.00 - There were 13 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * ADDITIONAL PARAMETERS FOR PHOSPHORYLATED AMINO ACIDS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_retinol.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_retinol.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_retinol.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR RETINOL AND RETINAL PARAMETERS - RDTITL> * A. LOCCISANO, A.M.W., J. EVANSECK AND A.D. MACKERELL, JR. - RDTITL> * APRIL, 2005 - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !use with c36 protein force fields - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * RETINAL/RETINOL AND RELATED MODEL COMPOUNDS - RDTITL> * -*** WARNING **** residue BTE2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BTE2 0.00 -*** WARNING **** residue 13DB already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI 13DB 0.00 -*** WARNING **** residue 13DP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI 13DP 0.00 -*** WARNING **** residue DMB1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DMB1 0.00 -*** WARNING **** residue DMP1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DMP1 0.00 -*** WARNING **** residue DMP2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DMP2 0.00 -*** WARNING **** residue CROT already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI CROT 0.00 -*** WARNING **** residue PACP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PACP 0.00 -*** WARNING **** residue MECH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MECH 0.00 -*** WARNING **** residue TMCH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TMCH 0.00 -*** WARNING **** residue FRET already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI FRET 0.00 -*** WARNING **** residue RTOL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RTOL 0.00 -*** WARNING **** residue RTAL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RTAL 0.00 -*** WARNING **** residue RTAC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RTAC -1.00 -*** WARNING **** residue PRAC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PRAC -1.00 -*** WARNING **** residue PROL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PROL 0.00 -*** WARNING **** residue PRAL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PRAL 0.00 -*** WARNING **** residue SCH1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI SCH1 0.00 -*** WARNING **** residue SCH2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI SCH2 1.00 -*** WARNING **** residue SCH3 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI SCH3 1.00 - There were 20 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * RETINAL/RETINOL AND RELATED PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_modify_res.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_modify_res.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_modify_res.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR FILE FOR VARIOUS MODIFIED RESIDUES AND PATCHES, INCLUDING - RDTITL> * PATCHES TO COVALENTLY LINK RESIDUES TO IONS TO WORK THE THE - RDTITL> * ADDITIVE C36 PROTEIN FORCE FIELD - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Acetyllysine (ALY) - CHARMM> !Norleucine (NLE) and - CHARMM> ! residues and patches for Zn-protein interactions modeled using - CHARMM> ! bond and angles between the protein and Zn. - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPPAR FILE PROTEIN MODIFICATIONS - RDTITL> * - - CHARMM> - - CHARMM> read para card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> - RDTITL> No title read. - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for nucleic acids - CHARMM> stream toppar/toppar_all36_na_nad_ppi.str - VOPEN> Attempting to open::toppar/toppar_all36_na_nad_ppi.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_na_nad_ppi.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * CHARMM36 ALL-HYDROGEN NUCLEIC ACID FORCE TOPPAR STREAM FILE - RDTITL> * NAD+, NADH, ADP, ATP, PPI AND RELATED ANALOGS - RDTITL> * A.D. MACKERELL, JR., JULY 2001 - RDTITL> * STREAM FOLLOWING RTF AND PARAM READ OF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Update, 2015/1, nomenclature for NAD+ etc. consistent with PDB - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_na.rtf - CHARMM> !par_all36_na.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_na_nad_ppi.inp - CHARMM> - - CHARMM> !Reference - CHARMM> !Pavelites, J.J., Bash, P.A., Gao, J., and MacKerell, Jr., - CHARMM> !A.D. A Molecular Mechanics Force Field for NAD+, NADH and the - CHARMM> !Pyrophosphate Groups of Nucleotides, Journal of Computational - CHARMM> !Chemistry, 1997, 18: 221-239. - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * NAD, PPI TOPOLOGY - RDTITL> * -*** WARNING **** residue NIC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NIC 1.00 -*** WARNING **** residue NICH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NICH 0.00 -*** WARNING **** residue PPI1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PPI1 -3.00 -*** WARNING **** residue PPI2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PPI2 -2.00 -*** WARNING **** residue AMP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI AMP -2.00 -*** WARNING **** residue ADP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ADP -3.00 -*** WARNING **** residue ATP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ATP -4.00 -*** WARNING **** residue 5DP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - PRES 5DP -3.00 -*** WARNING **** residue NAD already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NAD -1.00 -*** WARNING **** residue NADH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NADH -2.00 -*** WARNING **** residue NADP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NADP -2.00 -*** WARNING **** residue NDPH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NDPH -3.00 - There were 12 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NAD, PPI PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_na_rna_modified.str - VOPEN> Attempting to open::toppar/toppar_all36_na_rna_modified.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_na_rna_modified.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * ADDITIVE CHARMM FORCE FIELD FOR MODIFIED RIBONUCLEIC ACIDS, INCLUDING - RDTITL> * THOSE FOUNDS IN TRNA. YOU XU, KAROLINSKA INSTITUTET, 2015. - RDTITL> * | - RDTITL> * WARNING: PARAMETERS AND ATOM TYPE ASSIGNMENTS IN THIS FILE ARE SPECIFIC - RDTITL> * FOR THESE COMPOUNDS AND SHOULD UNDER NO CIRCUMSTANCES BE APPLIED TO - RDTITL> * OTHER ORGANIC MOLECULES - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! Xu, Y., Vanommeslaeghe, K., Aleksandrov, A., MacKerell, A.D., - CHARMM> ! Jr. Nilsson, L., “Additive CHARMM force field for naturally - CHARMM> ! occurring modified ribonucleotides,” Journal of Computational - CHARMM> ! Chemistry, DOI: 10.1002/jcc.24307, 2016 - CHARMM> - - CHARMM> ! Should be used with parent files CGenFF: top_all36_cgenff.inp and par_all36_cgenff.inp - CHARMM> ! NA36: top_all36_na.inp and par_all36_na.inp - CHARMM> ! and Carb36: top_all36_carb.inp and par_all36_carb.inp - CHARMM> ! - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGIES OF MODIFIED NUCLEOTIDES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * ADDITIVE CHARMM PARAMETERS FOR MODIFIED NUCLEIC ACIDS, BETA VERSION - RDTITL> * YOU XU, KAROLINSKA INSTITUTET, 2015. - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for lipids - CHARMM> stream toppar/toppar_all36_lipid_archaeal.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_archaeal.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_archaeal.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR ARCHAEAL LIPIDS. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! This is an on-going file of archaeal lipids - CHARMM> ! I am adding meanquinone-7 now - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * ARCHAEAL LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS GENERATED BY ANALOGY BY CGENFF - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_bacterial.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_bacterial.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_bacterial.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR BRANCHED AND CYCLIC CHAINED LIPIDS. FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * AND - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! REFERENCES - CHARMM> ! - CHARMM> ! Branched Lipids - CHARMM> ! - CHARMM> ! Lim, J.B. & Klauda, J.B. Branching at the Iso- and Anteiso- Positions in Complex Chlamydia - CHARMM> ! Membranes: A Molecular Dynamics Study. Biochimica et Biophysica Acta (BBA) - Biomembranes - CHARMM> ! 1808:323-331 (2011). - CHARMM> ! - CHARMM> ! Cyclic-replacement of double bond - CHARMM> ! - CHARMM> ! Pandit, K.R. & Klauda, J.B. Membrane models of E. coli containing cyclic moieties in - CHARMM> ! the aliphatic lipid chain. Biochimica et Biophysica Acta (BBA) - Biomembranes - CHARMM> ! 1818:1205-1210 (2012). - CHARMM> ! - CHARMM> - - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "550" - Parameter: NAT <- "550" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "550" - Parameter: NAT -> "550" - RDCMND: can not substitute energy "?NATC"" - Comparing ""550"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "550" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * CHOLESTEROL RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_cardiolipin.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_cardiolipin.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_cardiolipin.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND FLEX - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append flex - MAINIO> Residue topology file being read from unit 98. - RDTITL> - RDTITL> No title read. - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_cholesterol.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_cholesterol.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_cholesterol.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR CHOLESTEROL. STREAM FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * TOP_ALL36_CGENFF.RTF - RDTITL> * AND PAR_ALL36_CGENFF.PRM - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !topology and parameters are included for two cholesterol models. the - CHARMM> !model may be selected by setting variable chol_model to 1 or 2, as - CHARMM> !specified below - CHARMM> ! - CHARMM> - - CHARMM> set chol_model 1 !2 for original Suits et al. model - Parameter: CHOL_MODEL <- "1" - - CHARMM> - - CHARMM> ! - CHARMM> !1) Revised model of Lim et al. This contains a number of NBFIXes that - CHARMM> !makes it unsuitable for ANTON (set chol_model 1) - CHARMM> ! - CHARMM> !2) Original model of Suits et al., which is used on ANTON as well as - CHARMM> !being suitable for other systems (set chol_model 2 (or anything but 1....)) - CHARMM> ! - CHARMM> !references - CHARMM> ! - CHARMM> !Lim, J.B., Rogaski, B. and Klauda, J.B.. "Update of the Cholesterol Force Field - CHARMM> !Parameters in CHARMM" 116: 203-210 (2012). - CHARMM> ! - CHARMM> !Suits, F., Pitman, M., MacKerell, A.D., Jr., Feller, S.E. "Molecular Level - CHARMM> !Organization of Saturated and Polyunsaturated Fatty Acids in a - CHARMM> !Phosphatidylcholine Bilayer Containing Cholesterol" Biochemistry, - CHARMM> !43(49):15318-28, 2004 - CHARMM> ! - CHARMM> - - CHARMM> !test "append" - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "550" - Parameter: NAT <- "550" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "550" - Parameter: NAT -> "550" - RDCMND: can not substitute energy "?NATC"" - Comparing ""550"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "550" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> if chol_model eq 1 then - Comparing "1" and "1". - IF test evaluated as true. Performing command - - CHARMM> - - CHARMM> ! reference - CHARMM> ! Lim, J.B., Rogaski, B. and Klauda, J.B.. "Update of the Cholesterol Force Field - CHARMM> ! Parameters in CHARMM" 116: 203-210 (2012). - CHARMM> ! - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR CHOLESTEROL - RDTITL> * - - CHARMM> - - CHARMM> read param card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * CHOLESTEROL PARAMETERS - RDTITL> * - PARRDR> Error: Repeated ANGLE parameter ( 4159): CTL3 CEL1 CTL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 11425): CTL3 CEL1 CTL3 HAL3 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_dag.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_dag.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_dag.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR LIPIDA FROM DAG - RDTITL> * - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_inositol.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_inositol.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_inositol.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR INOSITOL-BASED LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_lnp.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_lnp.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_lnp.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * LNP - RDTITL> * - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - **** WARNING from RTFRDR **** The total charge of the residue, DAGP, -0.0100000, - does not equal the expected charge, 0.0000000. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - PRES DPEPEG - **** WARNING from RTFRDR **** The total charge of the residue, DPEP, -0.0100000, - does not equal the expected charge, 0.0000000. - There were 2 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * LNP - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_lps.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_lps.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_lps.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR LIPIDA FROM LPS - RDTITL> * - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - CHARMM> - - CHARMM> - - CHARMM> read param card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETES - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_mycobacterial.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_mycobacterial.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_mycobacterial.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR INOSITOL-BASED LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * MYCOBACTERIAL (ACPIM2) RELATED PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_miscellaneous.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_miscellaneous.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_miscellaneous.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND FLEX - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append flex - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR MISCELLANEOUS LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETER FOR ACYL PYROPHOSPHATE: ADDED 2019_7 - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_model.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_model.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_model.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * CHARMM36 ALL-HYDROGEN LIPID FORCE FIELD TOPPAR STREAM FILE - RDTITL> * COLLECTION OF RESIDUES AND PATCHES FOR MODEL COMPOUNDS USED - RDTITL> * IN THE OPTIMIZATION THE LIPID FORCE FIELD. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_lipid.rtf - CHARMM> !par_all36_lipid.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_lipid_model.inp - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * C36 LIPID MODEL COMPOUNDS - RDTITL> * -*** WARNING **** residue MAS already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MAS 0.00 -*** WARNING **** residue ETAC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETAC 0.00 -*** WARNING **** residue MPRO already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MPRO 0.00 -*** WARNING **** residue ACEH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ACEH 0.00 -*** WARNING **** residue MP_1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MP_1 -1.00 -*** WARNING **** residue MP_2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MP_2 -2.00 -*** WARNING **** residue MSO4 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MSO4 -1.00 -*** WARNING **** residue BUTA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BUTA 0.00 -*** WARNING **** residue PENT already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PENT 0.00 -*** WARNING **** residue HEXA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI HEXA 0.00 -*** WARNING **** residue ETHE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETHE 0.00 -*** WARNING **** residue PRPE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PRPE 0.00 -*** WARNING **** residue BTE1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BTE1 0.00 -*** WARNING **** residue BTE2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BTE2 0.00 -*** WARNING **** residue DIPE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DIPE 0.00 -*** WARNING **** residue DIHE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DIHE 0.00 -*** WARNING **** residue NC4 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NC4 1.00 -*** WARNING **** residue NC5 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NC5 1.00 -*** WARNING **** residue CHOL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI CHOL 1.00 -*** WARNING **** residue ACHO already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ACHO 1.00 -*** WARNING **** residue PC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PC 0.00 -*** WARNING **** residue GPC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI GPC 0.00 -*** WARNING **** residue TEA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TEA 1.00 -*** WARNING **** residue ETAM already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETAM 1.00 -*** WARNING **** residue GLYC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI GLYC 0.00 -*** WARNING **** residue MBUT already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MBUT 0.00 - There were 26 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_prot.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_prot.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_prot.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETERS FOR LIPID TAIL LINKERS TO CYSTEINE AND GLYCINE, - RDTITL> * FOR EXAMPLE, PALMITOYLATION, MARISTOYLATION, FERNASYLATION, GERANYLATION - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * LIPID-MODIFIED PROTEIN RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * CYSTEIN-PALMITATE PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_sphingo.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_sphingo.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_sphingo.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FOR CERAMIDES AND SPINGOMYELINS; REQUIRES FLEX FORMAT FILES - RDTITL> * TOP_ALL36_LIPID.RTF AND PAR_ALL36_LIPID.PRM - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! REFERENCES - CHARMM> ! - CHARMM> ! PSM and SSM Lipids - CHARMM> ! - CHARMM> ! Venable, R. M.; Sodt, A. J.; Rogaski, B.; Rui, H.; Hatcher, E.; MacKerell, A. D.; - CHARMM> ! Pastor, R. W.; Klauda, J. B., CHARMM All-Atom Additive Force Field for Sphingomyelin: - CHARMM> ! Elucidation of Hydrogen Bonding and of Positive Curvature. Biophys. J. 2014, 107 (1), 134-145 - CHARMM> ! - CHARMM> ! Ceramide - CHARMM> ! - CHARMM> ! Submited by Sam Tonddast-Navaei of U. Cincinnati. Advised by Russell Devane - CHARMM> ! Tested by Eric Wang of U. Maryland. Advised by Jeffery Klauda - CHARMM> ! - CHARMM> ! - CHARMM> ! CerAP/Cer6, CerNP/Cer3, and CerEOS/Cer1 - CHARMM> ! - CHARMM> ! Wang, E.; Klauda, J. B., Structure and Permeability of Ceramide Bilayers and Multilayers. - CHARMM> ! J. Phys. Chem. B., 2019, 123, 11, 2525-2535 - CHARMM> ! Wang, E.; Klauda, J. B., Molecular Structure of the Long Periodicity Phase in the Stratum Corneum. - CHARMM> ! J. Amer. Chem. Soc., 2019. 141, 42, 16930-16943 - CHARMM> - - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "550" - Parameter: NAT <- "550" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "550" - Parameter: NAT -> "550" - RDCMND: can not substitute energy "?NATC"" - Comparing ""550"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "550" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * CER/SM RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARRDR> Error: Repeated ANGLE parameter ( 4417): HAL1 CTO1 CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4416): CTL1 CTO1 CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4418): OHL CTO1 CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4411): O C CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4413): HAL1 CTO1 C is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4410): NHL C CTO1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12056): C CTO1 CEL3 CEL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12037): NHL C CTO1 HAL1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12040): H NHL C CTO1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12041): CTO1 C NHL CTL1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12042): CTO1 C NHL CTL1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12070): X CTO1 CTO1 X is replaced - PARRDR> Error: Repeated DIHE parameter ( 12057): O C CTO1 HAL1 is replaced - PARRDR> Error: Repeated IMPH parameter ( 18): OBL X X CL is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_tag.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_tag.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_tag.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR TRIACYLGLYCEROLS [STEPHEN GEE FROM LEHIGH UNIVERSITY] - RDTITL> * - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_yeast.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_yeast.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_yeast.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR BRANCHED AND CYCLIC CHAINED LIPIDS. FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * AND - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "554" - Parameter: NAT <- "554" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "554" - Parameter: NAT -> "554" - RDCMND: can not substitute energy "?NATC"" - Comparing ""554"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "554" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * CHOLESTEROL RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_hmmm.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_hmmm.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_hmmm.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND FLEX - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append flex - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR TERMINAL PATCHES FOR HMMM TRUNCATED LIPIDS - RDTITL> * - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 1347): CEL3 CTL3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4407): CEL3 CEL3 CTL3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4409): CEL3 CTL3 HAL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12050): CEL3 CEL3 CTL3 HAL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12051): HEL1 CEL3 CEL3 CTL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12051): HEL1 CEL3 CEL3 CTL3 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_detergent.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_detergent.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_detergent.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR DETERGENTS AND FATTY ACIDS. - RDTITL> * STREAM FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * AND - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Additional residues added by Im lab, Aug. 2017 - CHARMM> - - CHARMM> !Fatty acids added Jan. 2016 - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * DETERGENT AND FATTY ACID RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SB3-12 AND SB3-14 PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_ether.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_ether.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_ether.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * CHARMM36 ALL-HYDROGEN ETHER LIPID FORCE FIELD INCLUDING PLASMALOGENS ALISON - RDTITL> * N. LEONARD (A. L.), 7/18 WITH RICHARD PASTOR AND JEFFERY KLAUDA, JPCB 122(26) - RDTITL> * PP. 6744 - 6754. ANA WEST, 1/20 WITH VALERIA ZONI, WALTER TEAGUE JR., ALISON - RDTITL> * LEONARD, STEFANO VANNI, KLAUS GAWRISCH, STEPHANIE TRISTAM-NAGLE, JONATHAN - RDTITL> * SACHS, AND JEFFERY KLAUDA, JPCB 124(5) PP. 828 - 839. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_lipid.rtf - CHARMM> !par_all36_lipid.prm - CHARMM> !top_all36_cgenff.rtf - CHARMM> !par_all36_cgenff.prm - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * C36 ETHER MODEL COMPOUNDS - RDTITL> * - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS - RDTITL> * - PARRDR> Error: Repeated ANGLE parameter ( 3560): CG32 OG30 CG31 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for carbohydrates - CHARMM> stream toppar/toppar_all36_carb_glycolipid.str - VOPEN> Attempting to open::toppar/toppar_all36_carb_glycolipid.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_carb_glycolipid.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR GLYCOLIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PIP RELATED PARAMETERS - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 723): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 728): CG2R NG30 is replaced - PARRDR> Error: Repeated BOND parameter ( 860): CG33 NG30 is replaced - PARRDR> Error: Repeated BOND parameter ( 873): CG33 HGA3 is replaced - PARRDR> Error: Repeated BOND parameter ( 979): NG3N NG3N is replaced - PARRDR> Error: Repeated BOND parameter ( 980): NG3N HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 3574): CG30 CG32 CG30 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1839): NG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1844): NG2R CG2R NG30 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2365): NG30 CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2378): HGA3 CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2800): CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2872): CG2R NG30 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2875): CG33 NG30 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2935): NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2871): CG2R NG30 CG32 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2873): CG32 NG30 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9429): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9430): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9431): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9429): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9430): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9431): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9429): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9430): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9431): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9041): CG30 CG32 CG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9041): CG30 CG32 CG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9041): CG30 CG32 CG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5585): NG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5599): NG30 CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5669): NG2R CG2R NG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 7174): HGA3 CG33 NG30 CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7175): HGA3 CG33 NG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8124): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8125): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8126): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8124): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8125): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8126): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8124): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8125): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8126): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5668): NG2R CG2R NG30 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6780): HGA2 CG32 NG30 CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 9522): NG31 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9523): NG31 CG32 CG32 NG31 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_carb_glycopeptide.str - VOPEN> Attempting to open::toppar/toppar_all36_carb_glycopeptide.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_carb_glycopeptide.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR GLYCOPEPTIDE LINKAGES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETES - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_carb_imlab.str - VOPEN> Attempting to open::toppar/toppar_all36_carb_imlab.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_carb_imlab.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * GLYCAN CHEMICAL MODIFICATION PATCHES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * GLYCAN CHEMICAL MODIFICATION PATCHES - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for spin/fluorophore labels - CHARMM> stream toppar/toppar_all36_label_spin.str - VOPEN> Attempting to open::toppar/toppar_all36_label_spin.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_label_spin.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> *>>>>> TOPOLOGY FOR NITROXYDE SPIN LABELS <<<<<<< - RDTITL> * SHAHIDUL M. ISLAM, UNIVERSITY OF CHICAGO - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! please reference the following: - CHARMM> !Sezer, D., Freed J. H., and Roux, B. “Parametrization, Molecular Dynamics Simulation, and Calculation of Electron Spin - CHARMM> !Resonance Spectra of a Nitroxide Spin Label on a Polyalanine alpha-Helix” J. Phys. Chem. B 2008, 112, 5755-5767 - CHARMM> - - CHARMM> !Islam, S. M., and Roux, B. “Parameterization and molecular dynamics simulations of a - CHARMM> !conformationally constrained double linked spin label constrained by EPR/DEER data” - CHARMM> !(planed submission to J journal) - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "554" - Parameter: NAT <- "554" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "554" - Parameter: NAT -> "554" - RDCMND: can not substitute energy "?NATC"" - Comparing ""554"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "554" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SPIN LABEL - RDTITL> * - - CHARMM> - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR SPIN LABEL - RDTITL> * - PARRDR> WARNING: ATOMS IN BOND CBD CP 222.50000 1.52700 DONT EXIST - PARRDR> Error: Repeated BOND parameter ( 530): CG2O CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 939): CG3R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1384): CG2R CG2O NG2S is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1385): CG2R CG2O OG2D is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1518): CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2627): CG3R CG3R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2633): NG2R CG3R HGA1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2754): CG2R NG2R CG3R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2758): CG3R NG2R HGP1 is replaced - PARRDR> WARNING: ATOMS IN ANGLE H1 CG32 CT1 26.50000 110.10000 DONT EXIST - **** Warning **** The following extraneous characters - were found while command processing in PARRDR - 22.53 2.17900 - PARRDR> Error: Repeated DIHE parameter ( 3518): NG2S CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3519): NG2S CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3522): OG2D CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3523): OG2D CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3747): CG2R CG2O NG2S HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4656): NG2R CG2R NG2R CG3R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4665): OG2D CG2R NG2R CG3R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7980): NG2R CG3R CG3R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7981): NG2R CG3R CG3R HGA1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 7992): CG3R CG3R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7993): CG3R CG3R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 7996): HGA1 CG3R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7997): HGA1 CG3R NG2R HGP1 is replaced - PARRDR> Error: Repeated IMPH parameter ( 117): CG2O CG2R NG2S OG2D is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_label_fluorophore.str - VOPEN> Attempting to open::toppar/toppar_all36_label_fluorophore.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_label_fluorophore.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FILES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * MINI FORCE FIELD PARAMETER FILE. - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 1542): CG33 CG3C is replaced - PARRDR> Error: Repeated BOND parameter ( 1544): CG3C SG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 5157): CG3C CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 5160): CG33 CG3C CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 5164): SG31 CG3C HGA1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 14461): HGA3 CG33 CG3C CG33 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> - - CHARMM> ! Custom topology and parameter files for BMI - CHARMM> open read card unit 10 name bmi/bmi.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::bmi/bmi.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/bmi/bmi.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * TOPOLOGIES GENERATED BY - TITLE> * CHARMM GENERAL FORCE FIELD (CGENFF) PROGRAM VERSION 2.4.0 - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name bmi/bmi.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::bmi/bmi.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/bmi/bmi.prm - - CHARMM> read para flex card unit 20 append - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * PARAMETERS GENERATED BY ANALOGY BY - TITLE> * CHARMM GENERAL FORCE FIELD (CGENFF) PROGRAM VERSION 2.4.0 - TITLE> * - PARRDR> Error: Repeated BOND parameter ( 634): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 635): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 645): CG2R HGR5 is replaced - PARRDR> Error: Repeated BOND parameter ( 649): CG2R CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 655): CG2R CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 660): CG2R CG33 is replaced - PARRDR> Error: Repeated BOND parameter ( 687): CG2R HGR6 is replaced - PARRDR> Error: Repeated BOND parameter ( 741): CG2R CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 744): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 745): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 873): CG33 HGA3 is replaced - PARRDR> Error: Repeated BOND parameter ( 955): NG2R HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1619): NG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1623): NG2R CG2R HGR5 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1625): NG2R CG2R HGR5 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1654): CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1660): CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1665): CG2R CG2R CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1692): CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1710): CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1879): CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1882): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1883): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1901): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1902): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2343): CG2R CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2378): HGA3 CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2695): CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2716): CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2721): CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2729): CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4620): NG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4629): HGR5 CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4645): NG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4650): NG2R CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4654): HGR5 CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4659): HGR5 CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4772): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4778): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4783): CG2R CG2R CG2R CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4809): CG2R CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4826): CG2R CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4840): CG33 CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4892): HGR6 CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4972): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4975): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4976): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4997): HGR6 CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5000): HGR6 CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5049): CG2R CG2R CG33 HGA3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5785): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5788): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5789): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5808): NG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5834): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5838): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5843): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5846): CG2R CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5850): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5855): CG2R CG2R NG2R HGP1 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> - - VCLOSE: Closing unit 99 with status "KEEP" - - RETURNING TO INPUT STREAM 5 - - CHARMM> - - CHARMM> open read card unit 10 name benz_orig_heta.crd - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::benz_orig_heta.crd:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/benz_orig_heta.crd - - CHARMM> read sequence coor card unit 10 resid - **** Warning **** The following extraneous characters - were found while command processing in CHARMM - CARD - MAINIO> Sequence information being read from unit 10. - TITLE> 10 EXT - RDTITL> No title read. - - RESIDUE SEQUENCE -- 1 RESIDUES - BMI - - CHARMM> generate HETA setup warn first none last none - NO PATCHING WILL BE DONE ON THE FIRST RESIDUE - NO PATCHING WILL BE DONE ON THE LAST RESIDUE - GENPSF> Segment 1 has been generated. Its identifier is HETA. - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 1 Number of residues = 1 - Number of atoms = 18 Number of groups = 1 - Number of bonds = 19 Number of angles = 31 - Number of dihedrals = 42 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 0 Number of HB donors = 0 - Number of NB exclusions = 0 Total charge = 0.00000 - QXFORM> Expanded format used. - More than 4 character atom type used. - - CHARMM> - - CHARMM> open read unit 10 card name benz_orig_heta.crd - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::benz_orig_heta.crd:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/benz_orig_heta.crd - - CHARMM> read coor unit 10 card resid - SPATIAL COORDINATES BEING READ FROM UNIT 10 - TITLE> 10 EXT - RDTITL> No title read. - ** WARNING ** After reading, there are no coordinates for selected atom: 11 1 BMI H1 - ** WARNING ** After reading, there are no coordinates for selected atom: 12 1 BMI H2 - ** WARNING ** After reading, there are no coordinates for selected atom: 13 1 BMI H3 - ** WARNING ** After reading, there are no coordinates for selected atom: 14 1 BMI H4 - ** WARNING ** After reading, there are no coordinates for selected atom: 15 1 BMI H5 - ** WARNING ** After reading, there are no coordinates for selected atom: 16 1 BMI H6 - ** WARNING ** After reading, there are no coordinates for selected atom: 17 1 BMI H7 - ** WARNING ** After reading, there are no coordinates for selected atom: 18 1 BMI H8 - - ** A total of 8 selected atoms have no coordinates - *** LEVEL 2 WARNING *** BOMLEV IS 0 - - CHARMM> - - CHARMM> !Print heavy atoms with unknown coordinates - CHARMM> coor print sele ( .not. INIT ) .and. ( .not. hydrogen ) end - SELRPN> 0 atoms have been selected out of 18 - - ***** LEVEL 2 WARNING FROM ***** - ***** ZERO ATOMS SPECIFIED TO WRITE. NO FILE CREATED - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - - CHARMM> - - CHARMM> define ROT sele .byres. (.not. INIT .and. (type CB .or. type CG*)) .and. .not. resn *PRO end - SELRPN> 0 atoms have been selected out of 18 - - CHARMM> define XXX sele ROT .and. type CA end - SELRPN> 0 atoms have been selected out of 18 - - CHARMM> set nres = ?nsel - RDCMND substituted energy or value "?NSEL" to "0" - Parameter: NRES <- "0" - - CHARMM> set ires = 1 - Parameter: IRES <- "1" - - CHARMM> label build_rot - - CHARMM> define YYY sele .byres. ( XXX .subset. @ires ) end - Parameter: IRES -> "1" - SELRPN> 0 atoms have been selected out of 18 - - CHARMM> define ZZZ sele .bonded. YYY .and. .not. YYY .and. .not. (type N .or. type C) end - SELRPN> 0 atoms have been selected out of 18 - - CHARMM> if ?nsel .gt. 0 define ROT sele ROT .and. .not. YYY end - RDCMND substituted energy or value "?NSEL" to "0" - Comparing "0" and "0". - IF test evaluated as false. Skipping command - - CHARMM> incr ires by 1 - Parameter: IRES <- "2" - - CHARMM> if ires .le. @nres goto build_rot - Parameter: NRES -> "0" - Comparing "2" and "0". - IF test evaluated as false. Skipping command - - CHARMM> - - CHARMM> ic param - - CHARMM> ic build - - ***** LEVEL 1 WARNING FROM ***** - ***** BILDC called with a null IC table - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - - CHARMM> - - CHARMM> ! check if there are unknown coordinate - CHARMM> define XXX sele .not. INIT show end - The following atoms are currently set: -SEGId RESId RESName .. TYPEs .. - SELRPN> 0 atoms have been selected out of 18 - - CHARMM> if ?nsel .gt. 0 stop ! ABNORMAL TERMINATION: Undefined coordinates - RDCMND substituted energy or value "?NSEL" to "0" - Comparing "0" and "0". - IF test evaluated as false. Skipping command - - CHARMM> - - CHARMM> ENERGY - - NONBOND OPTION FLAGS: - ELEC VDW ATOMs CDIElec FSHIft VATOm VFSWIt - BYGRoup NOEXtnd NOEWald - CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 - CGONNB = 0.000 CGOFNB = 10.000 - WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 - NBXMOD = 5 - There are 0 atom pairs and 0 atom exclusions. - There are 0 group pairs and 0 group exclusions. - with mode 5 found 50 exclusions and 34 interactions(1-4) - found 0 group exclusions. - Generating nonbond list with Exclusion mode = 5 - == PRIMARY == SPACE FOR 145 ATOM PAIRS AND 0 GROUP PAIRS - - General atom nonbond list generation found: - 103 ATOM PAIRS WERE FOUND FOR ATOM LIST - 0 GROUP PAIRS REQUIRED ATOM SEARCHES - -ENER ENR: Eval# ENERgy Delta-E GRMS -ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers -ENER EXTERN: VDWaals ELEC HBONds ASP USER - ---------- --------- --------- --------- --------- --------- -ENER> 0 9.06123 0.00000 17.63172 -ENER INTERN> 4.08154 1.57808 0.17621 0.01820 0.00000 -ENER EXTERN> 7.98502 -4.77782 0.00000 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- - - CHARMM> - - CHARMM> define XXX sele ROT .and. type CB end - SELRPN> 0 atoms have been selected out of 18 - - CHARMM> if ?nsel .gt. 0 then - RDCMND substituted energy or value "?NSEL" to "0" - Comparing "0" and "0". - IF test evaluated as false. Skip to ELSE or ENDIF - - CHARMM> - - CHARMM> - - CHARMM> open write unit 10 card name step1_pdbreader.psf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step1_pdbreader.psf:: - OPNLGU> Unit 10 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step1_pdbreader.psf - - CHARMM> write psf unit 10 card - RDTITL> - RDTITL> No title read. - - CHARMM> - - CHARMM> open write card unit 10 name step1_pdbreader.crd - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step1_pdbreader.crd:: - OPNLGU> Unit 10 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step1_pdbreader.crd - - CHARMM> write coor unit 10 card - RDTITL> - RDTITL> No title read. - VCLOSE: Closing unit 10 with status "KEEP" - - CHARMM> - - CHARMM> open write card unit 10 name step1_pdbreader.pdb - VOPEN> Attempting to open::step1_pdbreader.pdb:: - OPNLGU> Unit 10 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step1_pdbreader.pdb - - CHARMM> write coor pdb unit 10 official - RDTITL> - RDTITL> No title read. - Write official pdb format. - Note that the segid (chain id) will be truncated to only one character. - - CHARMM> - - CHARMM> coor stat sele all end - SELRPN> 18 atoms have been selected out of 18 - STATISTICS FOR 18 SELECTED ATOMS: - XMIN = 3.717554 XMAX = 6.450021 XAVE = 5.186598 - YMIN = -10.960605 YMAX = -4.934431 YAVE = -7.674992 - ZMIN = 19.456224 ZMAX = 24.707057 ZAVE = 21.868294 - WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 - - CHARMM> - - CHARMM> bomblev -1 - - CHARMM> - - CHARMM> coor orient - - ORIENT THE COORDINATES TO ALIGN WITH AXIS - - MOMENTS - 51.47569437 0.58266929 18.55152233 - 54.09708904 -11.88062270 - 11.34692866 - - Transpose of the rotation matrix - 0.399582 -0.585578 0.705289 - 0.052077 0.782638 0.620294 - -0.915217 -0.211130 0.343224 - CENTER OF ATOMS BEFORE TRANSLATION 5.18660 -7.67499 21.86829 - AXIS OF ROTATION IS 0.430847 -0.839752 -0.330435 ANGLE IS 74.77 - - ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. - - - CHARMM> coor stat sele all end - SELRPN> 18 atoms have been selected out of 18 - STATISTICS FOR 18 SELECTED ATOMS: - XMIN = -3.762298 XMAX = 2.786173 XAVE = -0.000000 - YMIN = -3.159521 YMAX = 2.452322 YAVE = 0.000000 - ZMIN = -0.798598 ZMAX = 0.990537 ZAVE = 0.000000 - WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 - - CHARMM> - - CHARMM> ! Molecular Volume - CHARMM> calc dcel = 0.5 -Evaluating: 0.5 - Parameter: DCEL <- "0.5" - - CHARMM> calc xdim = int ( ( ?xmax - ?xmin + 5.0 ) / @dcel ) + 1 - Parameter: DCEL -> "0.5" - RDCMND substituted energy or value "?XMAX" to "2.78617299" - RDCMND substituted energy or value "?XMIN" to "-3.76229771" -Evaluating: INT((2.78617299--3.76229771+5.0)/0.5)+1 - Parameter: XDIM <- "24" - - CHARMM> calc ydim = int ( ( ?ymax - ?ymin + 5.0 ) / @dcel ) + 1 - Parameter: DCEL -> "0.5" - RDCMND substituted energy or value "?YMAX" to "2.4523224" - RDCMND substituted energy or value "?YMIN" to "-3.15952103" -Evaluating: INT((2.4523224--3.15952103+5.0)/0.5)+1 - Parameter: YDIM <- "22" - - CHARMM> calc zdim = int ( ( ?zmax - ?zmin + 5.0 ) / @dcel ) + 1 - Parameter: DCEL -> "0.5" - RDCMND substituted energy or value "?ZMAX" to "0.990537321" - RDCMND substituted energy or value "?ZMIN" to "-0.798598334" -Evaluating: INT((0.990537321--0.798598334+5.0)/0.5)+1 - Parameter: ZDIM <- "14" - - CHARMM> calc space = @xdim * @ydim * @zdim - Parameter: XDIM -> "24" - Parameter: YDIM -> "22" - Parameter: ZDIM -> "14" -Evaluating: 24*22*14 - Parameter: SPACE <- "7392" - - CHARMM> - - CHARMM> scalar wmain = radius - - CHARMM> scalar wmain add 1.4 ! use solvent accessible surface for molecular volume - - CHARMM> scalar 1 = wmain - - CHARMM> scalar 2 set 6 - - CHARMM> coor volume hole space @space sele .not. resname TIP3 end - Parameter: SPACE -> "7392" - SELRPN> 18 atoms have been selected out of 18 - COMPUTING VOLUME PER ATOM WITH: - XMIN= -6.3484 XMAX= 5.5444 NX= 23 - YMIN= -5.9177 YMAX= 5.3030 NY= 22 - ZMIN= -3.5997 ZMAX= 3.7305 NZ= 14 - - - A TOTAL OF 0 VACUUM POINTS WERE FOUND - A TOTAL OF 3742 OCCUPIED POINTS WERE FOUND - A TOTAL OF 3342 EXTERNAL POINTS WERE FOUND - A TOTAL OF 7084 SELECTED POINTS WERE FOUND - TOTAL OCCUPIED VOLUME = 516.707600 - TOTAL SELECTED VOLUME = 978.181892 - TOTAL FREE VOLUME = 0.000000 - FRACTIONAL FREE VOLUME = 0.000000 - - CHARMM> set molvol = ?volume - RDCMND substituted energy or value "?VOLUME" to "516.7076" - Parameter: MOLVOL <- "516.7076" - - CHARMM> - - CHARMM> calc cgtot = int ( ?cgtot ) - RDCMND substituted energy or value "?CGTOT" to "2.775557562E-16" -Evaluating: INT(2.775557562E-16) - Parameter: CGTOT <- "0" - - CHARMM> - - CHARMM> open write unit 90 card name step1_pdbreader.str - VOPEN> Attempting to open::step1_pdbreader.str:: - OPNLGU> Unit 90 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step1_pdbreader.str - - CHARMM> write title unit 90 - RDTITL> * SET NCHARGE = 0 - RDTITL> * SET XMAX = 2.78617299 - RDTITL> * SET YMAX = 2.4523224 - RDTITL> * SET ZMAX = 0.990537321 - RDTITL> * SET XMIN = -3.76229771 - RDTITL> * SET YMIN = -3.15952103 - RDTITL> * SET ZMIN = -0.798598334 - RDTITL> * SET MOLVOL = 516.7076 - RDTITL> * - - CHARMM> - - CHARMM> stop - VCLOSE: Closing unit 10 with status "KEEP" - VCLOSE: Closing unit 20 with status "KEEP" - VCLOSE: Closing unit 90 with status "KEEP" -$$$$$$ New timer profile $$$$$ - List time 0.00 Other: 0.00 - Nonbond force 0.00 Other: 0.00 - Bond energy 0.00 Other: 0.00 - Angle energy 0.00 Other: 0.00 - Dihedral energy 0.00 Other: 0.00 - Restraints energy 0.00 Other: 0.00 - INTRNL energy 0.00 Other: 0.00 - Energy time 0.00 Other: 0.00 - Total time 8.69 Other: 8.69 - - NORMAL TERMINATION BY NORMAL STOP - MOST SEVERE WARNING WAS AT LEVEL 1 - - $$$$$ JOB ACCOUNTING INFORMATION $$$$$ - ELAPSED TIME: 8.69 SECONDS - CPU TIME: 8.67 SECONDS diff --git a/data/benz/waterbox/step1_pdbreader.pdb b/data/benz/waterbox/step1_pdbreader.pdb deleted file mode 100644 index 4b567185..00000000 --- a/data/benz/waterbox/step1_pdbreader.pdb +++ /dev/null @@ -1,23 +0,0 @@ -REMARK GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J -REMARK READ PDB, MANIPULATE STRUCTURE IF NEEDED, AND GENERATE TOPOLOGY FILE -REMARK DATE: 4/13/21 5: 9: 0 CREATED BY USER: apache -ATOM 1 C1 BMI H 1 5.555 -9.905 21.476 1.00 0.00 HETA -ATOM 2 C2 BMI H 1 4.987 -9.243 20.371 1.00 0.00 HETA -ATOM 3 C3 BMI H 1 4.721 -7.885 20.498 1.00 0.00 HETA -ATOM 4 N1 BMI H 1 4.607 -5.867 21.431 1.00 0.00 HETA -ATOM 5 C4 BMI H 1 4.103 -5.841 20.108 1.00 0.00 HETA -ATOM 6 N2 BMI H 1 4.161 -7.002 19.548 1.00 0.00 HETA -ATOM 7 C5 BMI H 1 4.993 -7.196 21.641 1.00 0.00 HETA -ATOM 8 C6 BMI H 1 5.558 -7.813 22.764 1.00 0.00 HETA -ATOM 9 C7 BMI H 1 5.840 -9.195 22.668 1.00 0.00 HETA -ATOM 10 C8 BMI H 1 5.861 -7.064 24.028 1.00 0.00 HETA -ATOM 11 H1 BMI H 1 4.891 -6.803 24.502 1.00 0.00 HETA -ATOM 12 H2 BMI H 1 6.421 -6.138 23.779 1.00 0.00 HETA -ATOM 13 H3 BMI H 1 6.450 -7.716 24.707 1.00 0.00 HETA -ATOM 14 H4 BMI H 1 6.276 -9.713 23.509 1.00 0.00 HETA -ATOM 15 H5 BMI H 1 5.775 -10.961 21.414 1.00 0.00 HETA -ATOM 16 H6 BMI H 1 4.766 -9.772 19.456 1.00 0.00 HETA -ATOM 17 H7 BMI H 1 4.677 -5.102 22.086 1.00 0.00 HETA -ATOM 18 H8 BMI H 1 3.718 -4.934 19.642 1.00 0.00 HETA -TER 19 BMI 1 -END diff --git a/data/benz/waterbox/step2.1_waterbox.crd b/data/benz/waterbox/step2.1_waterbox.crd deleted file mode 100644 index fe5c4d7d..00000000 --- a/data/benz/waterbox/step2.1_waterbox.crd +++ /dev/null @@ -1,1840 +0,0 @@ -* EQUILIBRATED WATER -* DATE: 4/13/21 5: 9:25 CREATED BY USER: apache -* - 1836 EXT - 1 1 TIP3 OH2 -1.6536952153 -3.4704753748 -6.4814455609 WZ1 1 0.0000000000 - 2 1 TIP3 H1 -1.5645852153 -2.5266553748 -6.6137355609 WZ1 1 0.0000000000 - 3 1 TIP3 H2 -2.2919352153 -3.7458353748 -7.1395055609 WZ1 1 0.0000000000 - 4 2 TIP3 OH2 -2.7205652153 -4.2154053748 -3.0626255609 WZ1 2 0.0000000000 - 5 2 TIP3 H1 -2.7588152153 -4.8617753748 -2.3576655609 WZ1 2 0.0000000000 - 6 2 TIP3 H2 -3.0429152153 -4.6819653748 -3.8337555609 WZ1 2 0.0000000000 - 7 3 TIP3 OH2 -10.3520652153 -4.6011953748 -1.4696355609 WZ1 3 0.0000000000 - 8 3 TIP3 H1 -10.3108552153 -5.2268653748 -0.7463955609 WZ1 3 0.0000000000 - 9 3 TIP3 H2 -9.6492952153 -3.9773353748 -1.2875955609 WZ1 3 0.0000000000 - 10 4 TIP3 OH2 0.9854547847 -1.2763653748 -4.7611155609 WZ1 4 0.0000000000 - 11 4 TIP3 H1 0.5447247847 -1.9967653748 -4.3105555609 WZ1 4 0.0000000000 - 12 4 TIP3 H2 0.9724247847 -0.5556453748 -4.1313455609 WZ1 4 0.0000000000 - 13 5 TIP3 OH2 -9.4287552153 -0.1513053748 -2.9347255609 WZ1 5 0.0000000000 - 14 5 TIP3 H1 -9.7982352153 -0.9532553748 -3.3042955609 WZ1 5 0.0000000000 - 15 5 TIP3 H2 -8.4876452153 -0.3198153748 -2.8883855609 WZ1 5 0.0000000000 - 16 6 TIP3 OH2 -12.8187052153 -6.4910453748 -7.5418455609 WZ1 6 0.0000000000 - 17 6 TIP3 H1 -13.2663652153 -5.6451753748 -7.5601955609 WZ1 6 0.0000000000 - 18 6 TIP3 H2 -13.3795852153 -7.0706253748 -8.0573355609 WZ1 6 0.0000000000 - 19 7 TIP3 OH2 -12.1080952153 -4.3290853748 -5.4160455609 WZ1 7 0.0000000000 - 20 7 TIP3 H1 -11.8947452153 -5.0989253748 -4.8887455609 WZ1 7 0.0000000000 - 21 7 TIP3 H2 -11.3703352153 -4.2394153748 -6.0192855609 WZ1 7 0.0000000000 - 22 8 TIP3 OH2 -1.9029952153 3.8278046252 -4.5490755609 WZ1 8 0.0000000000 - 23 8 TIP3 H1 -1.2833552153 3.1512746252 -4.8221555609 WZ1 8 0.0000000000 - 24 8 TIP3 H2 -2.1112552153 3.6098846252 -3.6405855609 WZ1 8 0.0000000000 - 25 9 TIP3 OH2 -4.3311252153 -1.7832653748 -2.6565255609 WZ1 9 0.0000000000 - 26 9 TIP3 H1 -4.0273352153 -2.4691253748 -3.2511155609 WZ1 9 0.0000000000 - 27 9 TIP3 H2 -3.6097252153 -1.6643953748 -2.0387255609 WZ1 9 0.0000000000 - 28 10 TIP3 OH2 4.3318547847 -10.1817353748 -1.7959055609 WZ1 10 0.0000000000 - 29 10 TIP3 H1 4.3810747847 -9.5716153748 -1.0599955609 WZ1 10 0.0000000000 - 30 10 TIP3 H2 4.7573647847 -9.7206453748 -2.5187955609 WZ1 10 0.0000000000 - 31 11 TIP3 OH2 -1.1904252153 -7.3890253748 -2.3290455609 WZ1 11 0.0000000000 - 32 11 TIP3 H1 -1.0478352153 -8.3353253748 -2.3088855609 WZ1 11 0.0000000000 - 33 11 TIP3 H2 -1.2965252153 -7.1820453748 -3.2575555609 WZ1 11 0.0000000000 - 34 12 TIP3 OH2 -8.0355952153 -9.2873853748 -5.0565655609 WZ1 12 0.0000000000 - 35 12 TIP3 H1 -7.9924852153 -8.4275353748 -5.4749355609 WZ1 12 0.0000000000 - 36 12 TIP3 H2 -8.4931852153 -9.8399153748 -5.6902455609 WZ1 12 0.0000000000 - 37 13 TIP3 OH2 -0.3133252153 -9.1568253748 -6.6557355609 WZ1 13 0.0000000000 - 38 13 TIP3 H1 0.3331047847 -9.4855053748 -6.0309755609 WZ1 13 0.0000000000 - 39 13 TIP3 H2 0.1966147847 -8.6389253748 -7.2785955609 WZ1 13 0.0000000000 - 40 14 TIP3 OH2 -11.4154452153 -6.8908053748 -4.2944255609 WZ1 14 0.0000000000 - 41 14 TIP3 H1 -10.7617852153 -7.4406353748 -3.8624155609 WZ1 14 0.0000000000 - 42 14 TIP3 H2 -11.3915152153 -7.1649053748 -5.2112255609 WZ1 14 0.0000000000 - 43 15 TIP3 OH2 -6.2589952153 -5.3406753748 -5.0792755609 WZ1 15 0.0000000000 - 44 15 TIP3 H1 -5.6428952153 -5.8671353748 -4.5698755609 WZ1 15 0.0000000000 - 45 15 TIP3 H2 -6.8451152153 -5.9808053748 -5.4829155609 WZ1 15 0.0000000000 - 46 16 TIP3 OH2 4.7233147847 -8.7038153748 0.4400744391 WZ1 16 0.0000000000 - 47 16 TIP3 H1 4.0347747847 -8.0457453748 0.3447344391 WZ1 16 0.0000000000 - 48 16 TIP3 H2 4.7387747847 -8.9010253748 1.3766144391 WZ1 16 0.0000000000 - 49 17 TIP3 OH2 -9.2254052153 -10.3695453748 -0.9824855609 WZ1 17 0.0000000000 - 50 17 TIP3 H1 -9.4442352153 -9.8394853748 -1.7488855609 WZ1 17 0.0000000000 - 51 17 TIP3 H2 -9.8933152153 -10.1429953748 -0.3353455609 WZ1 17 0.0000000000 - 52 18 TIP3 OH2 -1.8564252153 -0.8694353748 -7.4385755609 WZ1 18 0.0000000000 - 53 18 TIP3 H1 -2.1519152153 -1.1922053748 -8.2898855609 WZ1 18 0.0000000000 - 54 18 TIP3 H2 -2.1806452153 0.0302346252 -7.3973155609 WZ1 18 0.0000000000 - 55 19 TIP3 OH2 -6.6562652153 -2.6939753748 -0.6951155609 WZ1 19 0.0000000000 - 56 19 TIP3 H1 -7.3963552153 -2.0958253748 -0.5915955609 WZ1 19 0.0000000000 - 57 19 TIP3 H2 -5.9423152153 -2.1400153748 -1.0107555609 WZ1 19 0.0000000000 - 58 20 TIP3 OH2 1.4505147847 -9.8658953748 -4.6751455609 WZ1 20 0.0000000000 - 59 20 TIP3 H1 1.2353147847 -10.6315553748 -4.1425455609 WZ1 20 0.0000000000 - 60 20 TIP3 H2 2.1062547847 -9.3934353748 -4.1622955609 WZ1 20 0.0000000000 - 61 21 TIP3 OH2 -9.6316752153 -8.4773653748 -3.0302655609 WZ1 21 0.0000000000 - 62 21 TIP3 H1 -9.0180452153 -7.8446053748 -2.6570255609 WZ1 21 0.0000000000 - 63 21 TIP3 H2 -9.1196052153 -8.9498653748 -3.6865755609 WZ1 21 0.0000000000 - 64 22 TIP3 OH2 -8.2488352153 -0.7296753748 0.0920344391 WZ1 22 0.0000000000 - 65 22 TIP3 H1 -8.2540752153 0.1496746252 -0.2860355609 WZ1 22 0.0000000000 - 66 22 TIP3 H2 -9.1024252153 -0.8132653748 0.5170244391 WZ1 22 0.0000000000 - 67 23 TIP3 OH2 -12.1277452153 -1.0588853748 -9.1260355609 WZ1 23 0.0000000000 - 68 23 TIP3 H1 -12.3996552153 -0.8297853748 -10.0147455609 WZ1 23 0.0000000000 - 69 23 TIP3 H2 -12.0821752153 -0.2210053748 -8.6655055609 WZ1 23 0.0000000000 - 70 24 TIP3 OH2 1.4972247847 0.5627046252 -2.4131855609 WZ1 24 0.0000000000 - 71 24 TIP3 H1 0.5555947847 0.6210946252 -2.2514955609 WZ1 24 0.0000000000 - 72 24 TIP3 H2 1.7738347847 1.4687546252 -2.5502155609 WZ1 24 0.0000000000 - 73 25 TIP3 OH2 1.7979247847 -11.1507653748 -0.9957955609 WZ1 25 0.0000000000 - 74 25 TIP3 H1 1.0618447847 -10.5400553748 -1.0336655609 WZ1 25 0.0000000000 - 75 25 TIP3 H2 2.4813247847 -10.7358653748 -1.5221555609 WZ1 25 0.0000000000 - 76 26 TIP3 OH2 -5.1989352153 -13.0640353748 -3.5299955609 WZ1 26 0.0000000000 - 77 26 TIP3 H1 -5.3165152153 -14.0124353748 -3.5841655609 WZ1 26 0.0000000000 - 78 26 TIP3 H2 -6.0539252153 -12.7314253748 -3.2568855609 WZ1 26 0.0000000000 - 79 27 TIP3 OH2 -0.2506552153 2.3440546252 -5.7880255609 WZ1 27 0.0000000000 - 80 27 TIP3 H1 0.1745747847 1.6368446252 -6.2730655609 WZ1 27 0.0000000000 - 81 27 TIP3 H2 0.0663447847 3.1453246252 -6.2048055609 WZ1 27 0.0000000000 - 82 28 TIP3 OH2 0.9089947847 0.2449046252 -7.2793655609 WZ1 28 0.0000000000 - 83 28 TIP3 H1 0.6514747847 -0.4450853748 -7.8907755609 WZ1 28 0.0000000000 - 84 28 TIP3 H2 0.9800747847 -0.1979753748 -6.4337755609 WZ1 28 0.0000000000 - 85 29 TIP3 OH2 2.5950147847 -1.1884253748 1.1979844391 WZ1 29 0.0000000000 - 86 29 TIP3 H1 2.7346447847 -1.7801753748 0.4586844391 WZ1 29 0.0000000000 - 87 29 TIP3 H2 2.7622947847 -0.3158353748 0.8418644391 WZ1 29 0.0000000000 - 88 30 TIP3 OH2 -2.9324452153 -4.2264753748 -9.0294155609 WZ1 30 0.0000000000 - 89 30 TIP3 H1 -3.6438952153 -3.6915053748 -9.3813655609 WZ1 30 0.0000000000 - 90 30 TIP3 H2 -2.2414852153 -4.1712653748 -9.6895255609 WZ1 30 0.0000000000 - 91 31 TIP3 OH2 -2.8785252153 -5.7690453748 -11.9909155609 WZ1 31 0.0000000000 - 92 31 TIP3 H1 -2.1775352153 -5.7463553748 -11.3395155609 WZ1 31 0.0000000000 - 93 31 TIP3 H2 -2.5762352153 -6.3970753748 -12.6469855609 WZ1 31 0.0000000000 - 94 32 TIP3 OH2 4.4369447847 -4.8486253748 -0.7359755609 WZ1 32 0.0000000000 - 95 32 TIP3 H1 3.7843547847 -4.1540653748 -0.6468855609 WZ1 32 0.0000000000 - 96 32 TIP3 H2 4.9019747847 -4.6385353748 -1.5458155609 WZ1 32 0.0000000000 - 97 33 TIP3 OH2 0.4733247847 -4.0171453748 -8.0778255609 WZ1 33 0.0000000000 - 98 33 TIP3 H1 -0.2585752153 -3.7887753748 -7.5047655609 WZ1 33 0.0000000000 - 99 33 TIP3 H2 0.9205447847 -4.7308753748 -7.6230755609 WZ1 33 0.0000000000 - 100 34 TIP3 OH2 0.3706747847 -5.8428853748 0.9898744391 WZ1 34 0.0000000000 - 101 34 TIP3 H1 0.4505847847 -5.0794453748 1.5617244391 WZ1 34 0.0000000000 - 102 34 TIP3 H2 -0.2305552153 -5.5636453748 0.2993844391 WZ1 34 0.0000000000 - 103 35 TIP3 OH2 -7.8813052153 -3.3865253748 -6.1953255609 WZ1 35 0.0000000000 - 104 35 TIP3 H1 -8.2117852153 -3.7571853748 -7.0136255609 WZ1 35 0.0000000000 - 105 35 TIP3 H2 -7.2928952153 -4.0571253748 -5.8484955609 WZ1 35 0.0000000000 - 106 36 TIP3 OH2 -6.5145552153 0.0415346252 -3.5141055609 WZ1 36 0.0000000000 - 107 36 TIP3 H1 -6.6094252153 -0.5371553748 -4.2706455609 WZ1 36 0.0000000000 - 108 36 TIP3 H2 -5.7851952153 -0.3298953748 -3.0178255609 WZ1 36 0.0000000000 - 109 37 TIP3 OH2 -7.5147552153 -4.6179653748 -2.5618255609 WZ1 37 0.0000000000 - 110 37 TIP3 H1 -6.9495052153 -4.4965453748 -3.3247055609 WZ1 37 0.0000000000 - 111 37 TIP3 H2 -7.1958652153 -3.9804653748 -1.9229755609 WZ1 37 0.0000000000 - 112 38 TIP3 OH2 -1.2055352153 0.8852246252 -1.8277755609 WZ1 38 0.0000000000 - 113 38 TIP3 H1 -1.4458752153 1.5475346252 -1.1798555609 WZ1 38 0.0000000000 - 114 38 TIP3 H2 -1.4037152153 0.0507446252 -1.4028155609 WZ1 38 0.0000000000 - 115 39 TIP3 OH2 -6.6346852153 -0.2186953748 2.1553644391 WZ1 39 0.0000000000 - 116 39 TIP3 H1 -6.9459352153 0.5636246252 2.6106844391 WZ1 39 0.0000000000 - 117 39 TIP3 H2 -7.2846652153 -0.3717853748 1.4695644391 WZ1 39 0.0000000000 - 118 40 TIP3 OH2 -0.6557252153 -4.8548553748 -10.3927055609 WZ1 40 0.0000000000 - 119 40 TIP3 H1 -0.0761752153 -4.7048253748 -9.6458155609 WZ1 40 0.0000000000 - 120 40 TIP3 H2 -0.2417252153 -4.3841153748 -11.1160655609 WZ1 40 0.0000000000 - 121 41 TIP3 OH2 -9.7146952153 -4.0205853748 1.3839344391 WZ1 41 0.0000000000 - 122 41 TIP3 H1 -9.6443752153 -3.3699053748 2.0824344391 WZ1 41 0.0000000000 - 123 41 TIP3 H2 -10.6054752153 -3.9178353748 1.0490244391 WZ1 41 0.0000000000 - 124 42 TIP3 OH2 -2.9292352153 1.8819946252 -6.9573955609 WZ1 42 0.0000000000 - 125 42 TIP3 H1 -2.4554752153 2.1776246252 -6.1799755609 WZ1 42 0.0000000000 - 126 42 TIP3 H2 -3.4923052153 2.6201546252 -7.1904355609 WZ1 42 0.0000000000 - 127 43 TIP3 OH2 -8.3950952153 1.8528046252 2.9187444391 WZ1 43 0.0000000000 - 128 43 TIP3 H1 -8.3875652153 1.7167746252 1.9712944391 WZ1 43 0.0000000000 - 129 43 TIP3 H2 -9.3110552153 1.7356146252 3.1707444391 WZ1 43 0.0000000000 - 130 44 TIP3 OH2 3.0431147847 -13.1048153748 -10.5797355609 WZ1 44 0.0000000000 - 131 44 TIP3 H1 2.1431847847 -12.9659153748 -10.2846755609 WZ1 44 0.0000000000 - 132 44 TIP3 H2 3.2949547847 -12.2733553748 -10.9815655609 WZ1 44 0.0000000000 - 133 45 TIP3 OH2 -8.8910352153 -4.3170953748 -8.6060455609 WZ1 45 0.0000000000 - 134 45 TIP3 H1 -9.1829052153 -3.5489253748 -9.0969155609 WZ1 45 0.0000000000 - 135 45 TIP3 H2 -9.5655152153 -4.9764753748 -8.7689055609 WZ1 45 0.0000000000 - 136 46 TIP3 OH2 4.2322547847 1.2614246252 -12.2033455609 WZ1 46 0.0000000000 - 137 46 TIP3 H1 4.3056047847 2.2004446252 -12.0328155609 WZ1 46 0.0000000000 - 138 46 TIP3 H2 5.1377647847 0.9562846252 -12.2596155609 WZ1 46 0.0000000000 - 139 47 TIP3 OH2 -12.7980252153 -1.9541753748 0.2089344391 WZ1 47 0.0000000000 - 140 47 TIP3 H1 -13.2991852153 -1.9822353748 -0.6060955609 WZ1 47 0.0000000000 - 141 47 TIP3 H2 -12.7926552153 -2.8598553748 0.5186644391 WZ1 47 0.0000000000 - 142 48 TIP3 OH2 -13.0477552153 0.8262046252 -2.9070455609 WZ1 48 0.0000000000 - 143 48 TIP3 H1 -12.1016952153 0.6819046252 -2.9260955609 WZ1 48 0.0000000000 - 144 48 TIP3 H2 -13.1601252153 1.6104846252 -2.3699255609 WZ1 48 0.0000000000 - 145 49 TIP3 OH2 5.1500947847 1.4921746252 2.7753244391 WZ1 49 0.0000000000 - 146 49 TIP3 H1 5.1007747847 0.5369846252 2.7380844391 WZ1 49 0.0000000000 - 147 49 TIP3 H2 4.3233247847 1.7597046252 3.1767044391 WZ1 49 0.0000000000 - 148 50 TIP3 OH2 -3.8715052153 1.0660946252 1.6514644391 WZ1 50 0.0000000000 - 149 50 TIP3 H1 -3.7840452153 1.8925546252 2.1263744391 WZ1 50 0.0000000000 - 150 50 TIP3 H2 -4.7349952153 0.7364746252 1.9003944391 WZ1 50 0.0000000000 - 151 51 TIP3 OH2 -3.4569252153 4.8384646252 -8.5424755609 WZ1 51 0.0000000000 - 152 51 TIP3 H1 -3.5323252153 4.7171846252 -9.4889555609 WZ1 51 0.0000000000 - 153 51 TIP3 H2 -3.4240552153 5.7877346252 -8.4240155609 WZ1 51 0.0000000000 - 154 52 TIP3 OH2 -9.8035452153 3.6271646252 -6.7615755609 WZ1 52 0.0000000000 - 155 52 TIP3 H1 -9.6515052153 3.2792046252 -5.8829255609 WZ1 52 0.0000000000 - 156 52 TIP3 H2 -10.6545052153 3.2708946252 -7.0168555609 WZ1 52 0.0000000000 - 157 53 TIP3 OH2 -0.3553252153 3.9924846252 -11.5402355609 WZ1 53 0.0000000000 - 158 53 TIP3 H1 0.0195147847 3.2480946252 -12.0109755609 WZ1 53 0.0000000000 - 159 53 TIP3 H2 -0.3509552153 3.7225446252 -10.6219055609 WZ1 53 0.0000000000 - 160 54 TIP3 OH2 -0.6865152153 3.9181946252 -8.7910155609 WZ1 54 0.0000000000 - 161 54 TIP3 H1 -1.6215352153 4.0183846252 -8.6123155609 WZ1 54 0.0000000000 - 162 54 TIP3 H2 -0.4063252153 3.2087946252 -8.2126955609 WZ1 54 0.0000000000 - 163 55 TIP3 OH2 2.3020747847 -7.0145753748 3.2555444391 WZ1 55 0.0000000000 - 164 55 TIP3 H1 1.8947547847 -6.5340153748 2.5348744391 WZ1 55 0.0000000000 - 165 55 TIP3 H2 2.3426447847 -7.9199753748 2.9476244391 WZ1 55 0.0000000000 - 166 56 TIP3 OH2 -10.5489752153 -0.6306353748 1.2522144391 WZ1 56 0.0000000000 - 167 56 TIP3 H1 -10.3328452153 -0.9920753748 2.1117944391 WZ1 56 0.0000000000 - 168 56 TIP3 H2 -11.4045052153 -1.0052553748 1.0425644391 WZ1 56 0.0000000000 - 169 57 TIP3 OH2 -7.9301752153 -12.1605853748 -2.7523655609 WZ1 57 0.0000000000 - 170 57 TIP3 H1 -8.7918052153 -12.2477653748 -3.1600755609 WZ1 57 0.0000000000 - 171 57 TIP3 H2 -7.9526052153 -11.3045753748 -2.3246055609 WZ1 57 0.0000000000 - 172 58 TIP3 OH2 -3.2673952153 -12.4385453748 0.6223344391 WZ1 58 0.0000000000 - 173 58 TIP3 H1 -2.8470852153 -12.8538353748 1.3753944391 WZ1 58 0.0000000000 - 174 58 TIP3 H2 -4.2004352153 -12.6172153748 0.7395344391 WZ1 58 0.0000000000 - 175 59 TIP3 OH2 0.0590947847 -8.6830253748 1.4757844391 WZ1 59 0.0000000000 - 176 59 TIP3 H1 -0.4549552153 -8.8088053748 2.2733844391 WZ1 59 0.0000000000 - 177 59 TIP3 H2 -0.0964352153 -7.7707153748 1.2314044391 WZ1 59 0.0000000000 - 178 60 TIP3 OH2 0.8215847847 -3.8220253748 -12.7629155609 WZ1 60 0.0000000000 - 179 60 TIP3 H1 0.8636647847 -4.0446353748 -13.6929155609 WZ1 60 0.0000000000 - 180 60 TIP3 H2 1.6707947847 -3.4233153748 -12.5729255609 WZ1 60 0.0000000000 - 181 61 TIP3 OH2 -3.6056652153 -9.9462053748 -12.0925855609 WZ1 61 0.0000000000 - 182 61 TIP3 H1 -3.8591852153 -9.9270453748 -11.1697755609 WZ1 61 0.0000000000 - 183 61 TIP3 H2 -3.8624552153 -10.8176653748 -12.3939655609 WZ1 61 0.0000000000 - 184 62 TIP3 OH2 -7.8391652153 -7.1951353748 -1.6573455609 WZ1 62 0.0000000000 - 185 62 TIP3 H1 -8.4809552153 -7.2354053748 -0.9483355609 WZ1 62 0.0000000000 - 186 62 TIP3 H2 -7.8019652153 -6.2686653748 -1.8950455609 WZ1 62 0.0000000000 - 187 63 TIP3 OH2 -7.8422552153 -6.9741253748 -6.7453455609 WZ1 63 0.0000000000 - 188 63 TIP3 H1 -8.7349652153 -7.3145153748 -6.8039655609 WZ1 63 0.0000000000 - 189 63 TIP3 H2 -7.3915952153 -7.3510353748 -7.5010255609 WZ1 63 0.0000000000 - 190 64 TIP3 OH2 -2.3067052153 -6.5580953748 -7.9282655609 WZ1 64 0.0000000000 - 191 64 TIP3 H1 -2.7156752153 -5.7432353748 -8.2197855609 WZ1 64 0.0000000000 - 192 64 TIP3 H2 -1.5860852153 -6.6980853748 -8.5425555609 WZ1 64 0.0000000000 - 193 65 TIP3 OH2 -3.2045452153 -6.3824553748 3.5598044391 WZ1 65 0.0000000000 - 194 65 TIP3 H1 -3.7671652153 -7.0872953748 3.8805844391 WZ1 65 0.0000000000 - 195 65 TIP3 H2 -2.3782052153 -6.5032653748 4.0275644391 WZ1 65 0.0000000000 - 196 66 TIP3 OH2 -1.3019352153 -7.1120553748 -5.1142955609 WZ1 66 0.0000000000 - 197 66 TIP3 H1 -1.4974852153 -6.5063753748 -5.8292355609 WZ1 66 0.0000000000 - 198 66 TIP3 H2 -1.1206752153 -7.9455353748 -5.5486655609 WZ1 66 0.0000000000 - 199 67 TIP3 OH2 -10.0891152153 -6.8747853748 0.2098544391 WZ1 67 0.0000000000 - 200 67 TIP3 H1 -10.1271752153 -6.4746253748 1.0785644391 WZ1 67 0.0000000000 - 201 67 TIP3 H2 -10.5800052153 -7.6915453748 0.3001444391 WZ1 67 0.0000000000 - 202 68 TIP3 OH2 -6.7233752153 -9.5005553748 -12.9915455609 WZ1 68 0.0000000000 - 203 68 TIP3 H1 -7.1543052153 -9.9455453748 -12.2618055609 WZ1 68 0.0000000000 - 204 68 TIP3 H2 -7.4415052153 -9.1289253748 -13.5037955609 WZ1 68 0.0000000000 - 205 69 TIP3 OH2 -13.4810352153 -9.7586053748 -5.9396755609 WZ1 69 0.0000000000 - 206 69 TIP3 H1 -12.8502652153 -9.7873953748 -5.2202855609 WZ1 69 0.0000000000 - 207 69 TIP3 H2 -13.0316052153 -10.1837353748 -6.6700855609 WZ1 69 0.0000000000 - 208 70 TIP3 OH2 -12.2068252153 -9.0124053748 -10.5156355609 WZ1 70 0.0000000000 - 209 70 TIP3 H1 -11.7326552153 -8.4214153748 -11.1005455609 WZ1 70 0.0000000000 - 210 70 TIP3 H2 -12.9241852153 -8.4821153748 -10.1686255609 WZ1 70 0.0000000000 - 211 71 TIP3 OH2 -2.0380152153 -5.4739253748 -0.4430555609 WZ1 71 0.0000000000 - 212 71 TIP3 H1 -1.7145352153 -6.1049553748 -1.0860055609 WZ1 71 0.0000000000 - 213 71 TIP3 H2 -2.4780852153 -6.0087053748 0.2176844391 WZ1 71 0.0000000000 - 214 72 TIP3 OH2 -5.2607252153 -9.5463753748 -5.6589355609 WZ1 72 0.0000000000 - 215 72 TIP3 H1 -6.1716152153 -9.4896953748 -5.3703355609 WZ1 72 0.0000000000 - 216 72 TIP3 H2 -4.7554352153 -9.6068253748 -4.8482155609 WZ1 72 0.0000000000 - 217 73 TIP3 OH2 -10.4323852153 -7.9177453748 -6.8321755609 WZ1 73 0.0000000000 - 218 73 TIP3 H1 -11.3215852153 -7.8181953748 -7.1722155609 WZ1 73 0.0000000000 - 219 73 TIP3 H2 -10.1358952153 -8.7594453748 -7.1783855609 WZ1 73 0.0000000000 - 220 74 TIP3 OH2 -6.7792052153 -7.9174853748 -9.1757155609 WZ1 74 0.0000000000 - 221 74 TIP3 H1 -5.8476552153 -7.7884853748 -8.9974055609 WZ1 74 0.0000000000 - 222 74 TIP3 H2 -6.9941752153 -7.2480553748 -9.8252455609 WZ1 74 0.0000000000 - 223 75 TIP3 OH2 -0.8555352153 -10.3117453748 -2.3947555609 WZ1 75 0.0000000000 - 224 75 TIP3 H1 -1.5323752153 -10.1804353748 -1.7307855609 WZ1 75 0.0000000000 - 225 75 TIP3 H2 -1.3410452153 -10.4667953748 -3.2049855609 WZ1 75 0.0000000000 - 226 76 TIP3 OH2 -8.1051852153 -6.7232653748 -11.6091055609 WZ1 76 0.0000000000 - 227 76 TIP3 H1 -8.6476752153 -7.1028853748 -12.3003455609 WZ1 76 0.0000000000 - 228 76 TIP3 H2 -7.2716952153 -6.5287953748 -12.0376955609 WZ1 76 0.0000000000 - 229 77 TIP3 OH2 2.4319747847 5.3597946252 3.8820044391 WZ1 77 0.0000000000 - 230 77 TIP3 H1 2.6318447847 5.7839846252 3.0475344391 WZ1 77 0.0000000000 - 231 77 TIP3 H2 3.0873447847 5.7036146252 4.4890444391 WZ1 77 0.0000000000 - 232 78 TIP3 OH2 -9.9700452153 -2.1660753748 3.4900544391 WZ1 78 0.0000000000 - 233 78 TIP3 H1 -9.2378052153 -1.9114853748 4.0515044391 WZ1 78 0.0000000000 - 234 78 TIP3 H2 -10.7501752153 -1.9615353748 4.0055944391 WZ1 78 0.0000000000 - 235 79 TIP3 OH2 -3.9407552153 -6.7590753748 -3.7719755609 WZ1 79 0.0000000000 - 236 79 TIP3 H1 -3.3764152153 -7.3054153748 -4.3190155609 WZ1 79 0.0000000000 - 237 79 TIP3 H2 -4.0884152153 -7.2808853748 -2.9832155609 WZ1 79 0.0000000000 - 238 80 TIP3 OH2 -8.9387852153 -10.6224653748 -7.3534955609 WZ1 80 0.0000000000 - 239 80 TIP3 H1 -9.2558352153 -11.5249353748 -7.3889555609 WZ1 80 0.0000000000 - 240 80 TIP3 H2 -8.1573752153 -10.6207253748 -7.9063355609 WZ1 80 0.0000000000 - 241 81 TIP3 OH2 -5.3141652153 -8.3704653748 -1.3579355609 WZ1 81 0.0000000000 - 242 81 TIP3 H1 -6.1496352153 -7.9165153748 -1.2476955609 WZ1 81 0.0000000000 - 243 81 TIP3 H2 -4.7901052153 -8.0946153748 -0.6059455609 WZ1 81 0.0000000000 - 244 82 TIP3 OH2 -4.7699052153 -2.1576953748 -9.6732955609 WZ1 82 0.0000000000 - 245 82 TIP3 H1 -5.5148052153 -2.6651653748 -9.9955055609 WZ1 82 0.0000000000 - 246 82 TIP3 H2 -4.9041852153 -2.1088953748 -8.7268155609 WZ1 82 0.0000000000 - 247 83 TIP3 OH2 2.3799847847 -3.0248753748 -0.8865355609 WZ1 83 0.0000000000 - 248 83 TIP3 H1 3.0218647847 -2.5682453748 -1.4303155609 WZ1 83 0.0000000000 - 249 83 TIP3 H2 1.5496747847 -2.9116353748 -1.3491255609 WZ1 83 0.0000000000 - 250 84 TIP3 OH2 -0.8722252153 -9.3437053748 -11.4740355609 WZ1 84 0.0000000000 - 251 84 TIP3 H1 -1.8108052153 -9.2321453748 -11.6251555609 WZ1 84 0.0000000000 - 252 84 TIP3 H2 -0.5750152153 -8.4870153748 -11.1674655609 WZ1 84 0.0000000000 - 253 85 TIP3 OH2 -3.2506952153 -1.9733653748 1.5636144391 WZ1 85 0.0000000000 - 254 85 TIP3 H1 -3.5960852153 -2.3551253748 2.3705744391 WZ1 85 0.0000000000 - 255 85 TIP3 H2 -3.4506852153 -1.0400053748 1.6349044391 WZ1 85 0.0000000000 - 256 86 TIP3 OH2 -0.1538752153 -7.4764353748 -9.8132955609 WZ1 86 0.0000000000 - 257 86 TIP3 H1 0.7380247847 -7.6139353748 -9.4941755609 WZ1 86 0.0000000000 - 258 86 TIP3 H2 -0.0975152153 -6.6858253748 -10.3499455609 WZ1 86 0.0000000000 - 259 87 TIP3 OH2 -9.6450752153 -2.8626953748 -3.9035055609 WZ1 87 0.0000000000 - 260 87 TIP3 H1 -8.9003552153 -2.8651253748 -4.5048555609 WZ1 87 0.0000000000 - 261 87 TIP3 H2 -9.5674152153 -3.6863153748 -3.4219955609 WZ1 87 0.0000000000 - 262 88 TIP3 OH2 -2.6444952153 -0.6992653748 -10.6478355609 WZ1 88 0.0000000000 - 263 88 TIP3 H1 -2.9396552153 0.1275246252 -10.2663555609 WZ1 88 0.0000000000 - 264 88 TIP3 H2 -3.3474952153 -1.3185753748 -10.4516955609 WZ1 88 0.0000000000 - 265 89 TIP3 OH2 -12.6371052153 -4.4020053748 1.4113444391 WZ1 89 0.0000000000 - 266 89 TIP3 H1 -12.4142452153 -4.8200453748 2.2430944391 WZ1 89 0.0000000000 - 267 89 TIP3 H2 -13.2390952153 -5.0145053748 0.9886244391 WZ1 89 0.0000000000 - 268 90 TIP3 OH2 -5.6206152153 -4.8850153748 3.6243144391 WZ1 90 0.0000000000 - 269 90 TIP3 H1 -5.9165352153 -5.0507153748 2.7292244391 WZ1 90 0.0000000000 - 270 90 TIP3 H2 -4.6890952153 -5.1049853748 3.6137044391 WZ1 90 0.0000000000 - 271 91 TIP3 OH2 -1.0003352153 0.4881846252 1.5141144391 WZ1 91 0.0000000000 - 272 91 TIP3 H1 -1.9009052153 0.6714446252 1.2465044391 WZ1 91 0.0000000000 - 273 91 TIP3 H2 -0.9662252153 0.7471146252 2.4349944391 WZ1 91 0.0000000000 - 274 92 TIP3 OH2 4.7309947847 -7.2670253748 -10.1186255609 WZ1 92 0.0000000000 - 275 92 TIP3 H1 4.1766247847 -7.6632253748 -10.7908755609 WZ1 92 0.0000000000 - 276 92 TIP3 H2 4.8313547847 -6.3565053748 -10.3962955609 WZ1 92 0.0000000000 - 277 93 TIP3 OH2 4.6941947847 -1.4668553748 2.7185244391 WZ1 93 0.0000000000 - 278 93 TIP3 H1 3.8430447847 -1.2284753748 2.3511644391 WZ1 93 0.0000000000 - 279 93 TIP3 H2 5.2845347847 -1.4835353748 1.9652344391 WZ1 93 0.0000000000 - 280 94 TIP3 OH2 3.0261647847 1.5190146252 -9.6534155609 WZ1 94 0.0000000000 - 281 94 TIP3 H1 2.6532747847 0.6933946252 -9.3443555609 WZ1 94 0.0000000000 - 282 94 TIP3 H2 3.3035147847 1.3359546252 -10.5510755609 WZ1 94 0.0000000000 - 283 95 TIP3 OH2 0.1865547847 -3.6730353748 -2.6322255609 WZ1 95 0.0000000000 - 284 95 TIP3 H1 -0.7417552153 -3.9048453748 -2.6592955609 WZ1 95 0.0000000000 - 285 95 TIP3 H2 0.6376647847 -4.4500553748 -2.9623455609 WZ1 95 0.0000000000 - 286 96 TIP3 OH2 -7.2701352153 0.6551246252 -6.4993555609 WZ1 96 0.0000000000 - 287 96 TIP3 H1 -6.7429152153 1.4285646252 -6.6994755609 WZ1 96 0.0000000000 - 288 96 TIP3 H2 -8.1502852153 0.8800446252 -6.8009555609 WZ1 96 0.0000000000 - 289 97 TIP3 OH2 -11.5153652153 -4.4824653748 -11.9121155609 WZ1 97 0.0000000000 - 290 97 TIP3 H1 -10.8993752153 -3.8557453748 -11.5326355609 WZ1 97 0.0000000000 - 291 97 TIP3 H2 -12.3771052153 -4.1664853748 -11.6404655609 WZ1 97 0.0000000000 - 292 98 TIP3 OH2 -5.8429052153 -1.6818853748 -6.9229255609 WZ1 98 0.0000000000 - 293 98 TIP3 H1 -6.0839052153 -0.7564453748 -6.8813955609 WZ1 98 0.0000000000 - 294 98 TIP3 H2 -6.5835452153 -2.1407553748 -6.5265355609 WZ1 98 0.0000000000 - 295 99 TIP3 OH2 -5.3282452153 2.4674746252 -0.6078155609 WZ1 99 0.0000000000 - 296 99 TIP3 H1 -4.9657752153 3.3220346252 -0.8413755609 WZ1 99 0.0000000000 - 297 99 TIP3 H2 -4.7967252153 2.1756346252 0.1328144391 WZ1 99 0.0000000000 - 298 100 TIP3 OH2 -7.1598252153 3.3398746252 -7.3777055609 WZ1 100 0.0000000000 - 299 100 TIP3 H1 -8.1097752153 3.4456146252 -7.3263755609 WZ1 100 0.0000000000 - 300 100 TIP3 H2 -6.8080152153 4.1606146252 -7.0329555609 WZ1 100 0.0000000000 - 301 101 TIP3 OH2 -1.7841652153 -1.4334553748 -0.9072555609 WZ1 101 0.0000000000 - 302 101 TIP3 H1 -2.2100352153 -1.6612853748 -0.0808555609 WZ1 101 0.0000000000 - 303 101 TIP3 H2 -1.2035852153 -2.1722753748 -1.0897255609 WZ1 101 0.0000000000 - 304 102 TIP3 OH2 0.4187247847 -0.5044053748 -11.8333555609 WZ1 102 0.0000000000 - 305 102 TIP3 H1 0.7720347847 -0.8844253748 -11.0290055609 WZ1 102 0.0000000000 - 306 102 TIP3 H2 -0.5299252153 -0.5979253748 -11.7464255609 WZ1 102 0.0000000000 - 307 103 TIP3 OH2 0.8742547847 3.1184946252 1.5622244391 WZ1 103 0.0000000000 - 308 103 TIP3 H1 0.2725747847 2.5627846252 1.0668544391 WZ1 103 0.0000000000 - 309 103 TIP3 H2 1.1556247847 3.7854746252 0.9359644391 WZ1 103 0.0000000000 - 310 104 TIP3 OH2 4.9221647847 3.9748446252 -11.6323355609 WZ1 104 0.0000000000 - 311 104 TIP3 H1 5.6659547847 4.5608946252 -11.7721755609 WZ1 104 0.0000000000 - 312 104 TIP3 H2 4.2279747847 4.5434246252 -11.2990955609 WZ1 104 0.0000000000 - 313 105 TIP3 OH2 -11.0031552153 -9.6487353748 0.9694844391 WZ1 105 0.0000000000 - 314 105 TIP3 H1 -11.8959252153 -9.3101953748 0.9018844391 WZ1 105 0.0000000000 - 315 105 TIP3 H2 -11.1018752153 -10.5041253748 1.3875644391 WZ1 105 0.0000000000 - 316 106 TIP3 OH2 1.2846547847 -1.8322053748 -9.6065655609 WZ1 106 0.0000000000 - 317 106 TIP3 H1 1.0074147847 -2.5602753748 -9.0504555609 WZ1 106 0.0000000000 - 318 106 TIP3 H2 2.2119547847 -1.7130053748 -9.4013055609 WZ1 106 0.0000000000 - 319 107 TIP3 OH2 -11.3519552153 2.1557046252 -0.5955755609 WZ1 107 0.0000000000 - 320 107 TIP3 H1 -11.1349252153 1.2239446252 -0.6266055609 WZ1 107 0.0000000000 - 321 107 TIP3 H2 -11.1056052153 2.4302046252 0.2877044391 WZ1 107 0.0000000000 - 322 108 TIP3 OH2 -5.4904952153 0.6072046252 -13.3863555609 WZ1 108 0.0000000000 - 323 108 TIP3 H1 -5.2515152153 -0.1409853748 -13.9334655609 WZ1 108 0.0000000000 - 324 108 TIP3 H2 -5.7593652153 0.2193746252 -12.5535755609 WZ1 108 0.0000000000 - 325 109 TIP3 OH2 -6.5534352153 0.1775846252 -10.9300955609 WZ1 109 0.0000000000 - 326 109 TIP3 H1 -6.4066352153 -0.3424353748 -10.1400055609 WZ1 109 0.0000000000 - 327 109 TIP3 H2 -6.5562652153 1.0843446252 -10.6235055609 WZ1 109 0.0000000000 - 328 110 TIP3 OH2 -10.1003252153 -2.5700853748 -10.4195555609 WZ1 110 0.0000000000 - 329 110 TIP3 H1 -10.7863952153 -2.2178353748 -9.8525855609 WZ1 110 0.0000000000 - 330 110 TIP3 H2 -9.5775352153 -1.8071253748 -10.6661255609 WZ1 110 0.0000000000 - 331 111 TIP3 OH2 -2.2688152153 -9.9077053748 -0.1406555609 WZ1 111 0.0000000000 - 332 111 TIP3 H1 -1.5700252153 -9.8338353748 0.5093144391 WZ1 111 0.0000000000 - 333 111 TIP3 H2 -2.6496752153 -10.7722053748 0.0136344391 WZ1 111 0.0000000000 - 334 112 TIP3 OH2 -1.4843252153 -10.2555353748 -9.0434255609 WZ1 112 0.0000000000 - 335 112 TIP3 H1 -1.2644952153 -9.7839953748 -9.8468855609 WZ1 112 0.0000000000 - 336 112 TIP3 H2 -0.9259252153 -9.8612753748 -8.3733655609 WZ1 112 0.0000000000 - 337 113 TIP3 OH2 -3.8157152153 1.8749446252 -10.1806755609 WZ1 113 0.0000000000 - 338 113 TIP3 H1 -4.6321052153 2.3719146252 -10.1282455609 WZ1 113 0.0000000000 - 339 113 TIP3 H2 -3.2860852153 2.3502946252 -10.8207955609 WZ1 113 0.0000000000 - 340 114 TIP3 OH2 -4.2843352153 -8.5276553748 -8.2085855609 WZ1 114 0.0000000000 - 341 114 TIP3 H1 -3.4720752153 -8.0233353748 -8.1624155609 WZ1 114 0.0000000000 - 342 114 TIP3 H2 -4.5290352153 -8.6726853748 -7.2946255609 WZ1 114 0.0000000000 - 343 115 TIP3 OH2 -3.7486952153 -7.5413853748 0.9760744391 WZ1 115 0.0000000000 - 344 115 TIP3 H1 -3.6296652153 -6.9678453748 1.7331144391 WZ1 115 0.0000000000 - 345 115 TIP3 H2 -3.0932352153 -8.2294453748 1.0908544391 WZ1 115 0.0000000000 - 346 116 TIP3 OH2 -3.4006652153 -11.4463553748 -7.2704755609 WZ1 116 0.0000000000 - 347 116 TIP3 H1 -3.7473152153 -10.8292953748 -6.6260455609 WZ1 116 0.0000000000 - 348 116 TIP3 H2 -2.7419752153 -10.9457853748 -7.7519255609 WZ1 116 0.0000000000 - 349 117 TIP3 OH2 -6.4774052153 2.9186646252 -10.1989855609 WZ1 117 0.0000000000 - 350 117 TIP3 H1 -6.3165352153 3.7184146252 -10.6997255609 WZ1 117 0.0000000000 - 351 117 TIP3 H2 -6.6746252153 3.2252646252 -9.3139255609 WZ1 117 0.0000000000 - 352 118 TIP3 OH2 -7.7429652153 -10.3834153748 -10.5832255609 WZ1 118 0.0000000000 - 353 118 TIP3 H1 -7.8264852153 -9.4951053748 -10.2365855609 WZ1 118 0.0000000000 - 354 118 TIP3 H2 -6.8529352153 -10.6487453748 -10.3515455609 WZ1 118 0.0000000000 - 355 119 TIP3 OH2 2.4558847847 -9.6343553748 1.8110444391 WZ1 119 0.0000000000 - 356 119 TIP3 H1 1.5394647847 -9.3721853748 1.7234144391 WZ1 119 0.0000000000 - 357 119 TIP3 H2 2.7913847847 -9.6374553748 0.9145744391 WZ1 119 0.0000000000 - 358 120 TIP3 OH2 1.0579847847 -5.8842553748 -4.0932255609 WZ1 120 0.0000000000 - 359 120 TIP3 H1 0.2604247847 -6.2992353748 -4.4217255609 WZ1 120 0.0000000000 - 360 120 TIP3 H2 1.5030947847 -6.5748853748 -3.6021755609 WZ1 120 0.0000000000 - 361 121 TIP3 OH2 -9.4844352153 0.0438046252 -11.5227755609 WZ1 121 0.0000000000 - 362 121 TIP3 H1 -8.8922852153 0.7432846252 -11.2465355609 WZ1 121 0.0000000000 - 363 121 TIP3 H2 -9.0251352153 -0.3892453748 -12.2423155609 WZ1 121 0.0000000000 - 364 122 TIP3 OH2 -11.1685152153 -7.2918953748 -12.4068355609 WZ1 122 0.0000000000 - 365 122 TIP3 H1 -11.2132552153 -6.3525853748 -12.2281355609 WZ1 122 0.0000000000 - 366 122 TIP3 H2 -12.0561952153 -7.5274053748 -12.6766255609 WZ1 122 0.0000000000 - 367 123 TIP3 OH2 2.1444447847 3.3719946252 -2.4708755609 WZ1 123 0.0000000000 - 368 123 TIP3 H1 1.9888747847 4.0504346252 -3.1279455609 WZ1 123 0.0000000000 - 369 123 TIP3 H2 3.0770847847 3.4439246252 -2.2678155609 WZ1 123 0.0000000000 - 370 124 TIP3 OH2 -10.3603152153 -12.5102353748 -3.7337355609 WZ1 124 0.0000000000 - 371 124 TIP3 H1 -10.5893352153 -12.4509853748 -4.6612355609 WZ1 124 0.0000000000 - 372 124 TIP3 H2 -10.8029752153 -13.3016853748 -3.4273255609 WZ1 124 0.0000000000 - 373 125 TIP3 OH2 -11.4299852153 1.4304746252 -7.5731555609 WZ1 125 0.0000000000 - 374 125 TIP3 H1 -12.2621252153 1.9027446252 -7.5460155609 WZ1 125 0.0000000000 - 375 125 TIP3 H2 -10.8841552153 1.9402346252 -8.1718455609 WZ1 125 0.0000000000 - 376 126 TIP3 OH2 -12.1416152153 4.0428446252 3.7566444391 WZ1 126 0.0000000000 - 377 126 TIP3 H1 -11.6013952153 3.8262446252 4.5165644391 WZ1 126 0.0000000000 - 378 126 TIP3 H2 -12.6228152153 3.2374446252 3.5668944391 WZ1 126 0.0000000000 - 379 127 TIP3 OH2 -7.5442752153 2.9622846252 5.3770644391 WZ1 127 0.0000000000 - 380 127 TIP3 H1 -6.7765552153 2.5033646252 5.7179844391 WZ1 127 0.0000000000 - 381 127 TIP3 H2 -7.5656552153 2.7362646252 4.4471844391 WZ1 127 0.0000000000 - 382 128 TIP3 OH2 -3.4523152153 2.4703446252 -13.2477555609 WZ1 128 0.0000000000 - 383 128 TIP3 H1 -4.0962152153 1.8392046252 -12.9263855609 WZ1 128 0.0000000000 - 384 128 TIP3 H2 -2.6904852153 1.9391446252 -13.4794055609 WZ1 128 0.0000000000 - 385 129 TIP3 OH2 -0.9674052153 1.3423946252 4.1062144391 WZ1 129 0.0000000000 - 386 129 TIP3 H1 -1.3184552153 0.4856946252 4.3492544391 WZ1 129 0.0000000000 - 387 129 TIP3 H2 -0.2410852153 1.4850646252 4.7131144391 WZ1 129 0.0000000000 - 388 130 TIP3 OH2 1.1519747847 2.2873346252 -13.0139555609 WZ1 130 0.0000000000 - 389 130 TIP3 H1 1.4350147847 1.4928546252 -12.5612655609 WZ1 130 0.0000000000 - 390 130 TIP3 H2 1.8917647847 2.5204346252 -13.5748455609 WZ1 130 0.0000000000 - 391 131 TIP3 OH2 -12.2346652153 -2.1467453748 4.7110744391 WZ1 131 0.0000000000 - 392 131 TIP3 H1 -12.0906152153 -3.0486753748 4.4247444391 WZ1 131 0.0000000000 - 393 131 TIP3 H2 -13.0069252153 -1.8605353748 4.2233044391 WZ1 131 0.0000000000 - 394 132 TIP3 OH2 -7.8932952153 -1.8031753748 -13.1564655609 WZ1 132 0.0000000000 - 395 132 TIP3 H1 -7.8288852153 -2.5972153748 -12.6258255609 WZ1 132 0.0000000000 - 396 132 TIP3 H2 -7.2403752153 -1.9218953748 -13.8462655609 WZ1 132 0.0000000000 - 397 133 TIP3 OH2 -5.5790552153 -2.1769353748 4.1437144391 WZ1 133 0.0000000000 - 398 133 TIP3 H1 -5.9076752153 -1.9061253748 3.2864544391 WZ1 133 0.0000000000 - 399 133 TIP3 H2 -5.4272352153 -3.1179553748 4.0562144391 WZ1 133 0.0000000000 - 400 134 TIP3 OH2 -2.5409552153 -0.7560053748 -13.4206655609 WZ1 134 0.0000000000 - 401 134 TIP3 H1 -2.8095452153 -0.5757953748 -12.5197755609 WZ1 134 0.0000000000 - 402 134 TIP3 H2 -2.7473952153 -1.6813853748 -13.5520855609 WZ1 134 0.0000000000 - 403 135 TIP3 OH2 0.1554647847 -2.2612053748 1.5269444391 WZ1 135 0.0000000000 - 404 135 TIP3 H1 0.9009447847 -1.6728353748 1.4073444391 WZ1 135 0.0000000000 - 405 135 TIP3 H2 -0.6018552153 -1.6792353748 1.5902544391 WZ1 135 0.0000000000 - 406 136 TIP3 OH2 -11.4020152153 -4.9464153748 4.1310044391 WZ1 136 0.0000000000 - 407 136 TIP3 H1 -10.9938952153 -5.8037553748 4.0100644391 WZ1 136 0.0000000000 - 408 136 TIP3 H2 -11.6622552153 -4.9322853748 5.0520344391 WZ1 136 0.0000000000 - 409 137 TIP3 OH2 -6.7439152153 -3.8305553748 -10.8506655609 WZ1 137 0.0000000000 - 410 137 TIP3 H1 -7.2037152153 -4.3147253748 -10.1648155609 WZ1 137 0.0000000000 - 411 137 TIP3 H2 -6.4890452153 -4.4990153748 -11.4866155609 WZ1 137 0.0000000000 - 412 138 TIP3 OH2 -7.4549852153 -5.9378453748 1.5052944391 WZ1 138 0.0000000000 - 413 138 TIP3 H1 -8.0733752153 -5.2631853748 1.7857644391 WZ1 138 0.0000000000 - 414 138 TIP3 H2 -7.1108652153 -5.6164553748 0.6719144391 WZ1 138 0.0000000000 - 415 139 TIP3 OH2 -5.6728752153 -5.5873753748 -12.5883455609 WZ1 139 0.0000000000 - 416 139 TIP3 H1 -5.8533752153 -5.7422553748 -13.5155155609 WZ1 139 0.0000000000 - 417 139 TIP3 H2 -4.7228252153 -5.4795053748 -12.5435555609 WZ1 139 0.0000000000 - 418 140 TIP3 OH2 -2.4351652153 -3.4663153748 4.7827744391 WZ1 140 0.0000000000 - 419 140 TIP3 H1 -1.4820452153 -3.3824053748 4.7553744391 WZ1 140 0.0000000000 - 420 140 TIP3 H2 -2.5957052153 -4.1781353748 5.4022644391 WZ1 140 0.0000000000 - 421 141 TIP3 OH2 -7.1156152153 -8.5827653748 2.5876044391 WZ1 142 0.0000000000 - 422 141 TIP3 H1 -6.9655252153 -9.3116353748 1.9855744391 WZ1 142 0.0000000000 - 423 141 TIP3 H2 -7.1133752153 -7.8055953748 2.0288244391 WZ1 142 0.0000000000 - 424 142 TIP3 OH2 -6.7030452153 -10.2131853748 0.0803444391 WZ1 143 0.0000000000 - 425 142 TIP3 H1 -6.1672952153 -9.7615153748 -0.5717255609 WZ1 143 0.0000000000 - 426 142 TIP3 H2 -7.5550852153 -10.3212053748 -0.3422455609 WZ1 143 0.0000000000 - 427 143 TIP3 OH2 -5.1212052153 -4.7735653748 0.3198644391 WZ1 144 0.0000000000 - 428 143 TIP3 H1 -4.3707252153 -4.9298153748 -0.2533555609 WZ1 144 0.0000000000 - 429 143 TIP3 H2 -5.4603752153 -3.9219053748 0.0444144391 WZ1 144 0.0000000000 - 430 144 TIP3 OH2 -0.7055852153 -6.9583853748 5.3483944391 WZ1 145 0.0000000000 - 431 144 TIP3 H1 -0.5134552153 -7.8894453748 5.2368444391 WZ1 145 0.0000000000 - 432 144 TIP3 H2 0.1520447847 -6.5334353748 5.3379344391 WZ1 145 0.0000000000 - 433 145 TIP3 OH2 0.6111347847 -4.1698653748 3.4256644391 WZ1 146 0.0000000000 - 434 145 TIP3 H1 0.3296347847 -3.4604053748 2.8480444391 WZ1 146 0.0000000000 - 435 145 TIP3 H2 1.5535647847 -4.2425653748 3.2747844391 WZ1 146 0.0000000000 - 436 146 TIP3 OH2 -8.6369852153 -7.3844153748 4.4991644391 WZ1 147 0.0000000000 - 437 146 TIP3 H1 -9.4040852153 -7.9169353748 4.2889244391 WZ1 147 0.0000000000 - 438 146 TIP3 H2 -7.9580852153 -7.6943753748 3.8997944391 WZ1 147 0.0000000000 - 439 147 TIP3 OH2 -5.8974952153 -12.7566153748 0.5117044391 WZ1 148 0.0000000000 - 440 147 TIP3 H1 -5.9955352153 -11.8102953748 0.4063244391 WZ1 148 0.0000000000 - 441 147 TIP3 H2 -6.6398752153 -13.1292353748 0.0360544391 WZ1 148 0.0000000000 - 442 148 TIP3 OH2 -4.6334452153 -8.4350753748 4.0755444391 WZ1 149 0.0000000000 - 443 148 TIP3 H1 -4.8689052153 -8.6544053748 4.9770344391 WZ1 149 0.0000000000 - 444 148 TIP3 H2 -5.4167552153 -8.6419553748 3.5657944391 WZ1 149 0.0000000000 - 445 149 TIP3 OH2 -1.9177852153 -9.3077253748 3.1508944391 WZ1 150 0.0000000000 - 446 149 TIP3 H1 -2.8652452153 -9.2757553748 3.2832244391 WZ1 150 0.0000000000 - 447 149 TIP3 H2 -1.6051152153 -9.9330153748 3.8047144391 WZ1 150 0.0000000000 - 448 150 TIP3 OH2 -0.2836352153 -10.6736153748 5.1560844391 WZ1 151 0.0000000000 - 449 150 TIP3 H1 -0.3804552153 -11.6258853748 5.1502744391 WZ1 151 0.0000000000 - 450 150 TIP3 H2 -0.6053252153 -10.4049353748 6.0166344391 WZ1 151 0.0000000000 - 451 151 TIP3 OH2 -10.4567052153 -9.4640353748 4.2036344391 WZ1 152 0.0000000000 - 452 151 TIP3 H1 -10.2449652153 -10.1704253748 3.5933844391 WZ1 152 0.0000000000 - 453 151 TIP3 H2 -10.5679552153 -9.9014353748 5.0477544391 WZ1 152 0.0000000000 - 454 152 TIP3 OH2 -5.3219352153 -11.7800353748 5.2366144391 WZ1 154 0.0000000000 - 455 152 TIP3 H1 -5.4537152153 -12.2556553748 4.4164644391 WZ1 154 0.0000000000 - 456 152 TIP3 H2 -5.9211952153 -11.0356753748 5.1813244391 WZ1 154 0.0000000000 - 457 153 TIP3 OH2 -5.7757052153 5.1029946252 -11.5869855609 WZ1 155 0.0000000000 - 458 153 TIP3 H1 -4.8426352153 5.2608646252 -11.4431455609 WZ1 155 0.0000000000 - 459 153 TIP3 H2 -6.0398252153 5.7782946252 -12.2118355609 WZ1 155 0.0000000000 - 460 154 TIP3 OH2 -12.2072152153 -0.2606253748 -12.1041755609 WZ1 156 0.0000000000 - 461 154 TIP3 H1 -11.2932952153 -0.1817353748 -11.8307855609 WZ1 156 0.0000000000 - 462 154 TIP3 H2 -12.1999052153 -0.9476653748 -12.7706155609 WZ1 156 0.0000000000 - 463 155 TIP3 OH2 -12.6882352153 3.2129246252 -5.2221655609 WZ1 158 0.0000000000 - 464 155 TIP3 H1 -13.0225552153 2.3326546252 -5.0501455609 WZ1 158 0.0000000000 - 465 155 TIP3 H2 -12.4659952153 3.5584246252 -4.3576055609 WZ1 158 0.0000000000 - 466 156 TIP3 OH2 4.8602447847 4.0225646252 -2.2416855609 WZ1 159 0.0000000000 - 467 156 TIP3 H1 4.8389147847 4.2074046252 -1.3027455609 WZ1 159 0.0000000000 - 468 156 TIP3 H2 5.5508647847 4.5909646252 -2.5825455609 WZ1 159 0.0000000000 - 469 157 TIP3 OH2 4.4235347847 3.5896746252 0.6802244391 WZ1 160 0.0000000000 - 470 157 TIP3 H1 3.9364047847 2.8540846252 0.3089644391 WZ1 160 0.0000000000 - 471 157 TIP3 H2 4.9728047847 3.1960646252 1.3581644391 WZ1 160 0.0000000000 - 472 158 TIP3 OH2 2.8742647847 -0.6205153748 5.3182544391 WZ1 161 0.0000000000 - 473 158 TIP3 H1 2.0083747847 -0.7255453748 5.7124844391 WZ1 161 0.0000000000 - 474 158 TIP3 H2 3.2508547847 0.1378146252 5.7647244391 WZ1 161 0.0000000000 - 475 159 TIP3 OH2 4.1752347847 -2.3641453748 -9.1674955609 WZ1 162 0.0000000000 - 476 159 TIP3 H1 5.0253747847 -1.9430553748 -9.0403355609 WZ1 162 0.0000000000 - 477 159 TIP3 H2 4.1807447847 -3.1041353748 -8.5603555609 WZ1 162 0.0000000000 - 478 160 TIP3 OH2 4.5697947847 -4.3104053748 -7.3439255609 WZ1 163 0.0000000000 - 479 160 TIP3 H1 3.8432547847 -4.7901453748 -6.9461655609 WZ1 163 0.0000000000 - 480 160 TIP3 H2 5.1511247847 -4.1049353748 -6.6117655609 WZ1 163 0.0000000000 - 481 161 TIP3 OH2 4.3289147847 -1.5256553748 -2.3961655609 WZ1 164 0.0000000000 - 482 161 TIP3 H1 5.1623347847 -1.9036553748 -2.6768055609 WZ1 164 0.0000000000 - 483 161 TIP3 H2 4.4409447847 -0.5825353748 -2.5152555609 WZ1 164 0.0000000000 - 484 162 TIP3 OH2 2.8151447847 1.3520946252 -0.0893255609 WZ1 165 0.0000000000 - 485 162 TIP3 H1 2.1676747847 1.6772446252 0.5361944391 WZ1 165 0.0000000000 - 486 162 TIP3 H2 2.2975447847 0.9118646252 -0.7634955609 WZ1 165 0.0000000000 - 487 163 TIP3 OH2 4.8381047847 -4.4095553748 -10.9527955609 WZ1 166 0.0000000000 - 488 163 TIP3 H1 4.3162147847 -4.0531453748 -11.6717055609 WZ1 166 0.0000000000 - 489 163 TIP3 H2 4.8050247847 -3.7347753748 -10.2747055609 WZ1 166 0.0000000000 - 490 164 TIP3 OH2 3.1870047847 -7.1699953748 -12.4020855609 WZ1 167 0.0000000000 - 491 164 TIP3 H1 3.2834447847 -6.5032953748 -13.0821155609 WZ1 167 0.0000000000 - 492 164 TIP3 H2 3.0469647847 -7.9853653748 -12.8835355609 WZ1 167 0.0000000000 - 493 165 TIP3 OH2 2.3564747847 -5.7897553748 -6.7810555609 WZ1 168 0.0000000000 - 494 165 TIP3 H1 2.2063547847 -6.7348953748 -6.8012755609 WZ1 168 0.0000000000 - 495 165 TIP3 H2 2.0029247847 -5.5086153748 -5.9371455609 WZ1 168 0.0000000000 - 496 166 TIP3 OH2 -12.6082852153 -3.7115353748 -2.7706755609 WZ1 169 0.0000000000 - 497 166 TIP3 H1 -12.4239952153 -3.7933653748 -3.7063855609 WZ1 169 0.0000000000 - 498 166 TIP3 H2 -11.7589952153 -3.8358353748 -2.3470355609 WZ1 169 0.0000000000 - 499 167 TIP3 OH2 3.2127647847 -3.8194253748 2.8577744391 WZ1 170 0.0000000000 - 500 167 TIP3 H1 3.7954947847 -4.5541953748 3.0494944391 WZ1 170 0.0000000000 - 501 167 TIP3 H2 3.7766947847 -3.0473953748 2.9043544391 WZ1 170 0.0000000000 - 502 168 TIP3 OH2 4.7094747847 -5.9168453748 3.5423144391 WZ1 171 0.0000000000 - 503 168 TIP3 H1 3.8461447847 -6.2956353748 3.3767844391 WZ1 171 0.0000000000 - 504 168 TIP3 H2 5.3138447847 -6.6553653748 3.4678944391 WZ1 171 0.0000000000 - 505 169 TIP3 OH2 2.4343847847 -9.7620153748 -13.2845355609 WZ1 172 0.0000000000 - 506 169 TIP3 H1 3.0449647847 -10.1333353748 -12.6477155609 WZ1 172 0.0000000000 - 507 169 TIP3 H2 1.5975347847 -10.1833253748 -13.0885355609 WZ1 172 0.0000000000 - 508 170 TIP3 OH2 2.0669547847 -8.2071753748 -8.3185455609 WZ1 173 0.0000000000 - 509 170 TIP3 H1 2.3466647847 -9.1141353748 -8.1943755609 WZ1 173 0.0000000000 - 510 170 TIP3 H2 2.8261247847 -7.7730253748 -8.7076255609 WZ1 173 0.0000000000 - 511 171 TIP3 OH2 2.6787847847 -7.6254353748 -2.8826555609 WZ1 174 0.0000000000 - 512 171 TIP3 H1 3.6115847847 -7.4134453748 -2.9170555609 WZ1 174 0.0000000000 - 513 171 TIP3 H2 2.4435347847 -7.5242253748 -1.9603555609 WZ1 174 0.0000000000 - 514 172 TIP3 OH2 2.7079747847 -6.8889053748 -0.1067155609 WZ1 175 0.0000000000 - 515 172 TIP3 H1 1.8651047847 -6.6208653748 0.2592644391 WZ1 175 0.0000000000 - 516 172 TIP3 H2 3.1504047847 -6.0667153748 -0.3176055609 WZ1 175 0.0000000000 - 517 173 TIP3 OH2 -13.0108052153 -8.4410353748 3.3702044391 WZ1 176 0.0000000000 - 518 173 TIP3 H1 -12.0913152153 -8.5632053748 3.6065144391 WZ1 176 0.0000000000 - 519 173 TIP3 H2 -13.4603552153 -9.1910653748 3.7595544391 WZ1 176 0.0000000000 - 520 174 TIP3 OH2 4.9911347847 -12.9088853748 5.2467844391 WZ1 177 0.0000000000 - 521 174 TIP3 H1 5.3408347847 -13.5625353748 4.6412544391 WZ1 177 0.0000000000 - 522 174 TIP3 H2 5.1380847847 -12.0714753748 4.8070444391 WZ1 177 0.0000000000 - 523 175 TIP3 OH2 2.6804347847 -10.9442453748 -8.2703455609 WZ1 178 0.0000000000 - 524 175 TIP3 H1 2.8629347847 -11.3930953748 -7.4448455609 WZ1 178 0.0000000000 - 525 175 TIP3 H2 2.0807247847 -11.5288053748 -8.7338855609 WZ1 178 0.0000000000 - 526 176 TIP3 OH2 -11.7895552153 -10.1288753748 -3.7385055609 WZ1 179 0.0000000000 - 527 176 TIP3 H1 -11.3443952153 -10.9206253748 -3.4365355609 WZ1 179 0.0000000000 - 528 176 TIP3 H2 -11.3232552153 -9.4123553748 -3.3079455609 WZ1 179 0.0000000000 - 529 177 TIP3 OH2 -13.4855252153 -7.1295753748 -2.6694855609 WZ1 180 0.0000000000 - 530 177 TIP3 H1 -12.9935452153 -7.3505253748 -3.4602855609 WZ1 180 0.0000000000 - 531 177 TIP3 H2 -13.1234352153 -6.2892353748 -2.3885355609 WZ1 180 0.0000000000 - 532 178 TIP3 OH2 4.5108547847 -10.7994253748 3.5959144391 WZ1 181 0.0000000000 - 533 178 TIP3 H1 3.5934247847 -10.5287153748 3.5602644391 WZ1 181 0.0000000000 - 534 178 TIP3 H2 4.6337947847 -11.3345853748 2.8118844391 WZ1 181 0.0000000000 - 535 179 TIP3 OH2 4.5470547847 -10.8764353748 -11.7423155609 WZ1 182 0.0000000000 - 536 179 TIP3 H1 4.9593147847 -11.5978653748 -12.2175155609 WZ1 182 0.0000000000 - 537 179 TIP3 H2 5.2287047847 -10.2069753748 -11.6838855609 WZ1 182 0.0000000000 - 538 180 TIP3 OH2 -13.1718752153 -10.8716653748 -8.6152455609 WZ1 183 0.0000000000 - 539 180 TIP3 H1 -14.0970352153 -10.6630053748 -8.7446955609 WZ1 183 0.0000000000 - 540 180 TIP3 H2 -12.7178852153 -10.3875853748 -9.3050155609 WZ1 183 0.0000000000 - 541 181 TIP3 OH2 1.5988447847 4.1125046252 -6.6695055609 WZ1 184 0.0000000000 - 542 181 TIP3 H1 2.2511347847 3.7647146252 -7.2775955609 WZ1 184 0.0000000000 - 543 181 TIP3 H2 2.1092247847 4.6008246252 -6.0235355609 WZ1 184 0.0000000000 - 544 182 TIP3 OH2 -11.0164052153 1.0416446252 3.8735844391 WZ1 186 0.0000000000 - 545 182 TIP3 H1 -11.8371552153 1.2162946252 3.4130544391 WZ1 186 0.0000000000 - 546 182 TIP3 H2 -11.2686252153 0.9681146252 4.7940244391 WZ1 186 0.0000000000 - 547 183 TIP3 OH2 -8.0621152153 2.0157646252 0.1319844391 WZ1 187 0.0000000000 - 548 183 TIP3 H1 -8.4870052153 2.8256146252 -0.1505555609 WZ1 187 0.0000000000 - 549 183 TIP3 H2 -7.1578352153 2.1011746252 -0.1700355609 WZ1 187 0.0000000000 - 550 184 TIP3 OH2 -3.7509752153 3.4147646252 3.0913544391 WZ1 188 0.0000000000 - 551 184 TIP3 H1 -3.5662252153 3.0813746252 3.9693844391 WZ1 188 0.0000000000 - 552 184 TIP3 H2 -2.9045252153 3.7246246252 2.7692744391 WZ1 188 0.0000000000 - 553 185 TIP3 OH2 -1.4059352153 4.7006546252 2.3354944391 WZ1 189 0.0000000000 - 554 185 TIP3 H1 -0.7290452153 4.0678846252 2.0954144391 WZ1 189 0.0000000000 - 555 185 TIP3 H2 -1.0840552153 5.1017046252 3.1428244391 WZ1 189 0.0000000000 - 556 186 TIP3 OH2 3.5114447847 -12.7097953748 1.4149944391 WZ1 190 0.0000000000 - 557 186 TIP3 H1 2.6987947847 -12.3847653748 1.0274644391 WZ1 190 0.0000000000 - 558 186 TIP3 H2 3.7442947847 -13.4699453748 0.8819044391 WZ1 190 0.0000000000 - 559 187 TIP3 OH2 -10.6604452153 5.2721546252 0.1795144391 WZ1 191 0.0000000000 - 560 187 TIP3 H1 -11.3808052153 5.7122546252 -0.2717155609 WZ1 191 0.0000000000 - 561 187 TIP3 H2 -11.0260452153 5.0216246252 1.0279144391 WZ1 191 0.0000000000 - 562 188 TIP3 OH2 -8.1931852153 4.8725446252 -0.7907655609 WZ1 192 0.0000000000 - 563 188 TIP3 H1 -9.0579652153 4.9443946252 -0.3867555609 WZ1 192 0.0000000000 - 564 188 TIP3 H2 -8.2482852153 5.4192746252 -1.5745155609 WZ1 192 0.0000000000 - 565 189 TIP3 OH2 -3.4826252153 4.7604346252 -1.6151655609 WZ1 193 0.0000000000 - 566 189 TIP3 H1 -3.9392252153 5.2894046252 -2.2693255609 WZ1 193 0.0000000000 - 567 189 TIP3 H2 -3.3198252153 5.3635746252 -0.8899355609 WZ1 193 0.0000000000 - 568 190 TIP3 OH2 -1.1549952153 3.6383946252 -0.6701355609 WZ1 194 0.0000000000 - 569 190 TIP3 H1 -2.0596252153 3.8034146252 -0.9359255609 WZ1 194 0.0000000000 - 570 190 TIP3 H2 -0.7261352153 4.4916146252 -0.7357955609 WZ1 194 0.0000000000 - 571 191 TIP3 OH2 1.4491947847 5.2083046252 -0.3753555609 WZ1 195 0.0000000000 - 572 191 TIP3 H1 1.2673947847 6.1241946252 -0.5858655609 WZ1 195 0.0000000000 - 573 191 TIP3 H2 1.6259747847 4.7980146252 -1.2218955609 WZ1 195 0.0000000000 - 574 192 TIP3 OH2 -11.2456352153 3.8954046252 -2.9103055609 WZ1 196 0.0000000000 - 575 192 TIP3 H1 -11.2640352153 3.4699146252 -2.0530755609 WZ1 196 0.0000000000 - 576 192 TIP3 H2 -10.4408452153 3.5769046252 -3.3190855609 WZ1 196 0.0000000000 - 577 193 TIP3 OH2 -9.1043252153 2.6052746252 -4.2553155609 WZ1 197 0.0000000000 - 578 193 TIP3 H1 -9.3232552153 1.6890146252 -4.0857155609 WZ1 197 0.0000000000 - 579 193 TIP3 H2 -8.2801052153 2.7453146252 -3.7891755609 WZ1 197 0.0000000000 - 580 194 TIP3 OH2 -6.5670752153 3.0752046252 -3.4065155609 WZ1 198 0.0000000000 - 581 194 TIP3 H1 -6.3545052153 2.1871046252 -3.6934255609 WZ1 198 0.0000000000 - 582 194 TIP3 H2 -6.5025652153 3.0409746252 -2.4521155609 WZ1 198 0.0000000000 - 583 195 TIP3 OH2 -3.0587052153 -11.2607353748 -4.2621855609 WZ1 199 0.0000000000 - 584 195 TIP3 H1 -3.7330252153 -11.8901753748 -4.0066055609 WZ1 199 0.0000000000 - 585 195 TIP3 H2 -2.4947852153 -11.7448453748 -4.8653955609 WZ1 199 0.0000000000 - 586 196 TIP3 OH2 2.0840147847 -13.1533353748 -4.1494755609 WZ1 200 0.0000000000 - 587 196 TIP3 H1 2.6877747847 -12.6057953748 -4.6513755609 WZ1 200 0.0000000000 - 588 196 TIP3 H2 1.2142147847 -12.8342953748 -4.3900655609 WZ1 200 0.0000000000 - 589 197 TIP3 OH2 3.8110547847 -12.0144653748 -5.8163855609 WZ1 201 0.0000000000 - 590 197 TIP3 H1 4.4228047847 -12.5288953748 -6.3430255609 WZ1 201 0.0000000000 - 591 197 TIP3 H2 4.1933947847 -11.1372553748 -5.7929455609 WZ1 201 0.0000000000 - 592 198 TIP3 OH2 -10.7319552153 -12.6267053748 -6.4401955609 WZ1 202 0.0000000000 - 593 198 TIP3 H1 -11.5089752153 -12.8612153748 -6.9476055609 WZ1 202 0.0000000000 - 594 198 TIP3 H2 -10.2015952153 -13.4234953748 -6.4313955609 WZ1 202 0.0000000000 - 595 199 TIP3 OH2 -11.8956152153 -12.8288953748 -10.6365855609 WZ1 203 0.0000000000 - 596 199 TIP3 H1 -11.4565452153 -12.2178453748 -11.2282355609 WZ1 203 0.0000000000 - 597 199 TIP3 H2 -12.5293752153 -12.2904853748 -10.1625855609 WZ1 203 0.0000000000 - 598 200 TIP3 OH2 -6.1526952153 -12.6999953748 -6.6268855609 WZ1 204 0.0000000000 - 599 200 TIP3 H1 -5.2783552153 -12.3115653748 -6.6564555609 WZ1 204 0.0000000000 - 600 200 TIP3 H2 -6.2886152153 -12.9152153748 -5.7041655609 WZ1 204 0.0000000000 - 601 201 TIP3 OH2 -0.5958552153 -12.6700153748 -4.9777155609 WZ1 205 0.0000000000 - 602 201 TIP3 H1 -0.5196952153 -12.5748553748 -5.9271155609 WZ1 205 0.0000000000 - 603 201 TIP3 H2 -0.8709352153 -13.5777253748 -4.8488055609 WZ1 205 0.0000000000 - 604 202 TIP3 OH2 0.7574047847 -12.6442353748 -9.2852155609 WZ1 206 0.0000000000 - 605 202 TIP3 H1 0.0545147847 -12.0293153748 -9.4950755609 WZ1 206 0.0000000000 - 606 202 TIP3 H2 0.3125447847 -13.4815653748 -9.1541255609 WZ1 206 0.0000000000 - 607 203 TIP3 OH2 -11.9946652153 3.1193246252 -9.7390755609 WZ1 207 0.0000000000 - 608 203 TIP3 H1 -12.6796752153 3.0812146252 -10.4065655609 WZ1 207 0.0000000000 - 609 203 TIP3 H2 -11.9909452153 4.0320846252 -9.4508655609 WZ1 207 0.0000000000 - 610 204 TIP3 OH2 -10.0347052153 -10.9127453748 -12.1941755609 WZ1 208 0.0000000000 - 611 204 TIP3 H1 -9.5433652153 -11.5425053748 -12.7216255609 WZ1 208 0.0000000000 - 612 204 TIP3 H2 -9.4110752153 -10.6168053748 -11.5310555609 WZ1 208 0.0000000000 - 613 205 TIP3 OH2 -5.0086952153 -10.6195953748 -9.7371255609 WZ1 209 0.0000000000 - 614 205 TIP3 H1 -4.8305652153 -11.2662753748 -9.0542655609 WZ1 209 0.0000000000 - 615 205 TIP3 H2 -5.0620752153 -9.7858253748 -9.2700155609 WZ1 209 0.0000000000 - 616 206 TIP3 OH2 -3.1303152153 4.3288146252 -11.3414555609 WZ1 210 0.0000000000 - 617 206 TIP3 H1 -2.2642952153 4.6955546252 -11.5196355609 WZ1 210 0.0000000000 - 618 206 TIP3 H2 -3.3770352153 3.8896146252 -12.1553755609 WZ1 210 0.0000000000 - 619 207 TIP3 OH2 3.5786447847 3.8918446252 -8.6623455609 WZ1 211 0.0000000000 - 620 207 TIP3 H1 3.3843547847 3.1440546252 -9.2273855609 WZ1 211 0.0000000000 - 621 207 TIP3 H2 3.5396547847 4.6498546252 -9.2455555609 WZ1 211 0.0000000000 - 622 208 TIP3 OH2 -10.7741552153 -12.1125153748 3.0774244391 WZ1 212 0.0000000000 - 623 208 TIP3 H1 -11.1403352153 -12.8782553748 3.5198944391 WZ1 212 0.0000000000 - 624 208 TIP3 H2 -9.8613052153 -12.0834953748 3.3639344391 WZ1 212 0.0000000000 - 625 209 TIP3 OH2 -8.8010752153 -12.7620753748 4.6131344391 WZ1 213 0.0000000000 - 626 209 TIP3 H1 -7.9027152153 -13.0360553748 4.4284744391 WZ1 213 0.0000000000 - 627 209 TIP3 H2 -9.1877652153 -13.5044753748 5.0773944391 WZ1 213 0.0000000000 - 628 210 TIP3 OH2 -10.1765452153 4.0394046252 -12.7138655609 WZ1 214 0.0000000000 - 629 210 TIP3 H1 -10.4440852153 4.3256946252 -11.8405555609 WZ1 214 0.0000000000 - 630 210 TIP3 H2 -9.4052852153 3.4933246252 -12.5616155609 WZ1 214 0.0000000000 - 631 211 TIP3 OH2 2.7962647847 2.6430846252 3.4878344391 WZ1 216 0.0000000000 - 632 211 TIP3 H1 2.0144547847 2.4568846252 2.9678944391 WZ1 216 0.0000000000 - 633 211 TIP3 H2 2.7242547847 3.5725146252 3.7050844391 WZ1 216 0.0000000000 - 634 212 TIP3 OH2 8.5039347847 -4.6011953748 -1.4696355609 WZ1 217 0.0000000000 - 635 212 TIP3 H1 8.5451447847 -5.2268653748 -0.7463955609 WZ1 217 0.0000000000 - 636 212 TIP3 H2 9.2067047847 -3.9773353748 -1.2875955609 WZ1 217 0.0000000000 - 637 213 TIP3 OH2 9.4272447847 -0.1513053748 -2.9347255609 WZ1 218 0.0000000000 - 638 213 TIP3 H1 9.0577647847 -0.9532553748 -3.3042955609 WZ1 218 0.0000000000 - 639 213 TIP3 H2 10.3683547847 -0.3198153748 -2.8883855609 WZ1 218 0.0000000000 - 640 214 TIP3 OH2 6.0372947847 -6.4910453748 -7.5418455609 WZ1 219 0.0000000000 - 641 214 TIP3 H1 5.5896347847 -5.6451753748 -7.5601955609 WZ1 219 0.0000000000 - 642 214 TIP3 H2 5.4764147847 -7.0706253748 -8.0573355609 WZ1 219 0.0000000000 - 643 215 TIP3 OH2 6.7479047847 -4.3290853748 -5.4160455609 WZ1 220 0.0000000000 - 644 215 TIP3 H1 6.9612547847 -5.0989253748 -4.8887455609 WZ1 220 0.0000000000 - 645 215 TIP3 H2 7.4856647847 -4.2394153748 -6.0192855609 WZ1 220 0.0000000000 - 646 216 TIP3 OH2 10.8204047847 -9.2873853748 -5.0565655609 WZ1 221 0.0000000000 - 647 216 TIP3 H1 10.8635147847 -8.4275353748 -5.4749355609 WZ1 221 0.0000000000 - 648 216 TIP3 H2 10.3628147847 -9.8399153748 -5.6902455609 WZ1 221 0.0000000000 - 649 217 TIP3 OH2 7.4405547847 -6.8908053748 -4.2944255609 WZ1 222 0.0000000000 - 650 217 TIP3 H1 8.0942147847 -7.4406353748 -3.8624155609 WZ1 222 0.0000000000 - 651 217 TIP3 H2 7.4644847847 -7.1649053748 -5.2112255609 WZ1 222 0.0000000000 - 652 218 TIP3 OH2 12.5970047847 -5.3406753748 -5.0792755609 WZ1 223 0.0000000000 - 653 218 TIP3 H1 13.2131047847 -5.8671353748 -4.5698755609 WZ1 223 0.0000000000 - 654 218 TIP3 H2 12.0108847847 -5.9808053748 -5.4829155609 WZ1 223 0.0000000000 - 655 219 TIP3 OH2 9.6305947847 -10.3695453748 -0.9824855609 WZ1 224 0.0000000000 - 656 219 TIP3 H1 9.4117647847 -9.8394853748 -1.7488855609 WZ1 224 0.0000000000 - 657 219 TIP3 H2 8.9626847847 -10.1429953748 -0.3353455609 WZ1 224 0.0000000000 - 658 220 TIP3 OH2 12.1997347847 -2.6939753748 -0.6951155609 WZ1 225 0.0000000000 - 659 220 TIP3 H1 11.4596447847 -2.0958253748 -0.5915955609 WZ1 225 0.0000000000 - 660 220 TIP3 H2 12.9136847847 -2.1400153748 -1.0107555609 WZ1 225 0.0000000000 - 661 221 TIP3 OH2 9.2243247847 -8.4773653748 -3.0302655609 WZ1 226 0.0000000000 - 662 221 TIP3 H1 9.8379547847 -7.8446053748 -2.6570255609 WZ1 226 0.0000000000 - 663 221 TIP3 H2 9.7363947847 -8.9498653748 -3.6865755609 WZ1 226 0.0000000000 - 664 222 TIP3 OH2 10.6071647847 -0.7296753748 0.0920344391 WZ1 227 0.0000000000 - 665 222 TIP3 H1 10.6019247847 0.1496746252 -0.2860355609 WZ1 227 0.0000000000 - 666 222 TIP3 H2 9.7535747847 -0.8132653748 0.5170244391 WZ1 227 0.0000000000 - 667 223 TIP3 OH2 6.7282547847 -1.0588853748 -9.1260355609 WZ1 228 0.0000000000 - 668 223 TIP3 H1 6.4563447847 -0.8297853748 -10.0147455609 WZ1 228 0.0000000000 - 669 223 TIP3 H2 6.7738247847 -0.2210053748 -8.6655055609 WZ1 228 0.0000000000 - 670 224 TIP3 OH2 10.9746947847 -3.3865253748 -6.1953255609 WZ1 229 0.0000000000 - 671 224 TIP3 H1 10.6442147847 -3.7571853748 -7.0136255609 WZ1 229 0.0000000000 - 672 224 TIP3 H2 11.5631047847 -4.0571253748 -5.8484955609 WZ1 229 0.0000000000 - 673 225 TIP3 OH2 12.3414447847 0.0415346252 -3.5141055609 WZ1 230 0.0000000000 - 674 225 TIP3 H1 12.2465747847 -0.5371553748 -4.2706455609 WZ1 230 0.0000000000 - 675 225 TIP3 H2 13.0708047847 -0.3298953748 -3.0178255609 WZ1 230 0.0000000000 - 676 226 TIP3 OH2 11.3412447847 -4.6179653748 -2.5618255609 WZ1 231 0.0000000000 - 677 226 TIP3 H1 11.9064947847 -4.4965453748 -3.3247055609 WZ1 231 0.0000000000 - 678 226 TIP3 H2 11.6601347847 -3.9804653748 -1.9229755609 WZ1 231 0.0000000000 - 679 227 TIP3 OH2 12.2213147847 -0.2186953748 2.1553644391 WZ1 232 0.0000000000 - 680 227 TIP3 H1 11.9100647847 0.5636246252 2.6106844391 WZ1 232 0.0000000000 - 681 227 TIP3 H2 11.5713347847 -0.3717853748 1.4695644391 WZ1 232 0.0000000000 - 682 228 TIP3 OH2 9.1413047847 -4.0205853748 1.3839344391 WZ1 233 0.0000000000 - 683 228 TIP3 H1 9.2116247847 -3.3699053748 2.0824344391 WZ1 233 0.0000000000 - 684 228 TIP3 H2 8.2505247847 -3.9178353748 1.0490244391 WZ1 233 0.0000000000 - 685 229 TIP3 OH2 10.4609047847 1.8528046252 2.9187444391 WZ1 234 0.0000000000 - 686 229 TIP3 H1 10.4684347847 1.7167746252 1.9712944391 WZ1 234 0.0000000000 - 687 229 TIP3 H2 9.5449447847 1.7356146252 3.1707444391 WZ1 234 0.0000000000 - 688 230 TIP3 OH2 9.9649647847 -4.3170953748 -8.6060455609 WZ1 235 0.0000000000 - 689 230 TIP3 H1 9.6730947847 -3.5489253748 -9.0969155609 WZ1 235 0.0000000000 - 690 230 TIP3 H2 9.2904847847 -4.9764753748 -8.7689055609 WZ1 235 0.0000000000 - 691 231 TIP3 OH2 6.0579747847 -1.9541753748 0.2089344391 WZ1 236 0.0000000000 - 692 231 TIP3 H1 5.5568147847 -1.9822353748 -0.6060955609 WZ1 236 0.0000000000 - 693 231 TIP3 H2 6.0633447847 -2.8598553748 0.5186644391 WZ1 236 0.0000000000 - 694 232 TIP3 OH2 5.8082447847 0.8262046252 -2.9070455609 WZ1 237 0.0000000000 - 695 232 TIP3 H1 6.7543047847 0.6819046252 -2.9260955609 WZ1 237 0.0000000000 - 696 232 TIP3 H2 5.6958747847 1.6104846252 -2.3699255609 WZ1 237 0.0000000000 - 697 233 TIP3 OH2 9.0524547847 3.6271646252 -6.7615755609 WZ1 238 0.0000000000 - 698 233 TIP3 H1 9.2044947847 3.2792046252 -5.8829255609 WZ1 238 0.0000000000 - 699 233 TIP3 H2 8.2014947847 3.2708946252 -7.0168555609 WZ1 238 0.0000000000 - 700 234 TIP3 OH2 8.3070247847 -0.6306353748 1.2522144391 WZ1 239 0.0000000000 - 701 234 TIP3 H1 8.5231547847 -0.9920753748 2.1117944391 WZ1 239 0.0000000000 - 702 234 TIP3 H2 7.4514947847 -1.0052553748 1.0425644391 WZ1 239 0.0000000000 - 703 235 TIP3 OH2 10.9258247847 -12.1605853748 -2.7523655609 WZ1 240 0.0000000000 - 704 235 TIP3 H1 10.0641947847 -12.2477653748 -3.1600755609 WZ1 240 0.0000000000 - 705 235 TIP3 H2 10.9033947847 -11.3045753748 -2.3246055609 WZ1 240 0.0000000000 - 706 236 TIP3 OH2 11.0168347847 -7.1951353748 -1.6573455609 WZ1 241 0.0000000000 - 707 236 TIP3 H1 10.3750447847 -7.2354053748 -0.9483355609 WZ1 241 0.0000000000 - 708 236 TIP3 H2 11.0540347847 -6.2686653748 -1.8950455609 WZ1 241 0.0000000000 - 709 237 TIP3 OH2 11.0137447847 -6.9741253748 -6.7453455609 WZ1 242 0.0000000000 - 710 237 TIP3 H1 10.1210347847 -7.3145153748 -6.8039655609 WZ1 242 0.0000000000 - 711 237 TIP3 H2 11.4644047847 -7.3510353748 -7.5010255609 WZ1 242 0.0000000000 - 712 238 TIP3 OH2 8.7668847847 -6.8747853748 0.2098544391 WZ1 243 0.0000000000 - 713 238 TIP3 H1 8.7288247847 -6.4746253748 1.0785644391 WZ1 243 0.0000000000 - 714 238 TIP3 H2 8.2759947847 -7.6915453748 0.3001444391 WZ1 243 0.0000000000 - 715 239 TIP3 OH2 12.1326247847 -9.5005553748 -12.9915455609 WZ1 244 0.0000000000 - 716 239 TIP3 H1 11.7016947847 -9.9455453748 -12.2618055609 WZ1 244 0.0000000000 - 717 239 TIP3 H2 11.4144947847 -9.1289253748 -13.5037955609 WZ1 244 0.0000000000 - 718 240 TIP3 OH2 5.3749647847 -9.7586053748 -5.9396755609 WZ1 245 0.0000000000 - 719 240 TIP3 H1 6.0057347847 -9.7873953748 -5.2202855609 WZ1 245 0.0000000000 - 720 240 TIP3 H2 5.8243947847 -10.1837353748 -6.6700855609 WZ1 245 0.0000000000 - 721 241 TIP3 OH2 6.6491747847 -9.0124053748 -10.5156355609 WZ1 246 0.0000000000 - 722 241 TIP3 H1 7.1233447847 -8.4214153748 -11.1005455609 WZ1 246 0.0000000000 - 723 241 TIP3 H2 5.9318147847 -8.4821153748 -10.1686255609 WZ1 246 0.0000000000 - 724 242 TIP3 OH2 8.4236147847 -7.9177453748 -6.8321755609 WZ1 247 0.0000000000 - 725 242 TIP3 H1 7.5344147847 -7.8181953748 -7.1722155609 WZ1 247 0.0000000000 - 726 242 TIP3 H2 8.7201047847 -8.7594453748 -7.1783855609 WZ1 247 0.0000000000 - 727 243 TIP3 OH2 12.0767947847 -7.9174853748 -9.1757155609 WZ1 248 0.0000000000 - 728 243 TIP3 H1 13.0083447847 -7.7884853748 -8.9974055609 WZ1 248 0.0000000000 - 729 243 TIP3 H2 11.8618247847 -7.2480553748 -9.8252455609 WZ1 248 0.0000000000 - 730 244 TIP3 OH2 10.7508147847 -6.7232653748 -11.6091055609 WZ1 249 0.0000000000 - 731 244 TIP3 H1 10.2083247847 -7.1028853748 -12.3003455609 WZ1 249 0.0000000000 - 732 244 TIP3 H2 11.5843047847 -6.5287953748 -12.0376955609 WZ1 249 0.0000000000 - 733 245 TIP3 OH2 8.8859547847 -2.1660753748 3.4900544391 WZ1 250 0.0000000000 - 734 245 TIP3 H1 9.6181947847 -1.9114853748 4.0515044391 WZ1 250 0.0000000000 - 735 245 TIP3 H2 8.1058247847 -1.9615353748 4.0055944391 WZ1 250 0.0000000000 - 736 246 TIP3 OH2 9.9172147847 -10.6224653748 -7.3534955609 WZ1 251 0.0000000000 - 737 246 TIP3 H1 9.6001647847 -11.5249353748 -7.3889555609 WZ1 251 0.0000000000 - 738 246 TIP3 H2 10.6986247847 -10.6207253748 -7.9063355609 WZ1 251 0.0000000000 - 739 247 TIP3 OH2 9.2109247847 -2.8626953748 -3.9035055609 WZ1 252 0.0000000000 - 740 247 TIP3 H1 9.9556447847 -2.8651253748 -4.5048555609 WZ1 252 0.0000000000 - 741 247 TIP3 H2 9.2885847847 -3.6863153748 -3.4219955609 WZ1 252 0.0000000000 - 742 248 TIP3 OH2 6.2188947847 -4.4020053748 1.4113444391 WZ1 253 0.0000000000 - 743 248 TIP3 H1 6.4417547847 -4.8200453748 2.2430944391 WZ1 253 0.0000000000 - 744 248 TIP3 H2 5.6169047847 -5.0145053748 0.9886244391 WZ1 253 0.0000000000 - 745 249 TIP3 OH2 11.5858647847 0.6551246252 -6.4993555609 WZ1 255 0.0000000000 - 746 249 TIP3 H1 12.1130847847 1.4285646252 -6.6994755609 WZ1 255 0.0000000000 - 747 249 TIP3 H2 10.7057147847 0.8800446252 -6.8009555609 WZ1 255 0.0000000000 - 748 250 TIP3 OH2 7.3406347847 -4.4824653748 -11.9121155609 WZ1 256 0.0000000000 - 749 250 TIP3 H1 7.9566247847 -3.8557453748 -11.5326355609 WZ1 256 0.0000000000 - 750 250 TIP3 H2 6.4788947847 -4.1664853748 -11.6404655609 WZ1 256 0.0000000000 - 751 251 TIP3 OH2 13.0130947847 -1.6818853748 -6.9229255609 WZ1 257 0.0000000000 - 752 251 TIP3 H1 12.7720947847 -0.7564453748 -6.8813955609 WZ1 257 0.0000000000 - 753 251 TIP3 H2 12.2724547847 -2.1407553748 -6.5265355609 WZ1 257 0.0000000000 - 754 252 TIP3 OH2 11.6961747847 3.3398746252 -7.3777055609 WZ1 258 0.0000000000 - 755 252 TIP3 H1 10.7462247847 3.4456146252 -7.3263755609 WZ1 258 0.0000000000 - 756 252 TIP3 H2 12.0479847847 4.1606146252 -7.0329555609 WZ1 258 0.0000000000 - 757 253 TIP3 OH2 7.8528447847 -9.6487353748 0.9694844391 WZ1 259 0.0000000000 - 758 253 TIP3 H1 6.9600747847 -9.3101953748 0.9018844391 WZ1 259 0.0000000000 - 759 253 TIP3 H2 7.7541247847 -10.5041253748 1.3875644391 WZ1 259 0.0000000000 - 760 254 TIP3 OH2 7.5040447847 2.1557046252 -0.5955755609 WZ1 260 0.0000000000 - 761 254 TIP3 H1 7.7210747847 1.2239446252 -0.6266055609 WZ1 260 0.0000000000 - 762 254 TIP3 H2 7.7503947847 2.4302046252 0.2877044391 WZ1 260 0.0000000000 - 763 255 TIP3 OH2 13.3655047847 0.6072046252 -13.3863555609 WZ1 261 0.0000000000 - 764 255 TIP3 H1 13.6044847847 -0.1409853748 -13.9334655609 WZ1 261 0.0000000000 - 765 255 TIP3 H2 13.0966347847 0.2193746252 -12.5535755609 WZ1 261 0.0000000000 - 766 256 TIP3 OH2 12.3025647847 0.1775846252 -10.9300955609 WZ1 262 0.0000000000 - 767 256 TIP3 H1 12.4493647847 -0.3424353748 -10.1400055609 WZ1 262 0.0000000000 - 768 256 TIP3 H2 12.2997347847 1.0843446252 -10.6235055609 WZ1 262 0.0000000000 - 769 257 TIP3 OH2 8.7556747847 -2.5700853748 -10.4195555609 WZ1 263 0.0000000000 - 770 257 TIP3 H1 8.0696047847 -2.2178353748 -9.8525855609 WZ1 263 0.0000000000 - 771 257 TIP3 H2 9.2784647847 -1.8071253748 -10.6661255609 WZ1 263 0.0000000000 - 772 258 TIP3 OH2 12.3785947847 2.9186646252 -10.1989855609 WZ1 264 0.0000000000 - 773 258 TIP3 H1 12.5394647847 3.7184146252 -10.6997255609 WZ1 264 0.0000000000 - 774 258 TIP3 H2 12.1813747847 3.2252646252 -9.3139255609 WZ1 264 0.0000000000 - 775 259 TIP3 OH2 11.1130347847 -10.3834153748 -10.5832255609 WZ1 265 0.0000000000 - 776 259 TIP3 H1 11.0295147847 -9.4951053748 -10.2365855609 WZ1 265 0.0000000000 - 777 259 TIP3 H2 12.0030647847 -10.6487453748 -10.3515455609 WZ1 265 0.0000000000 - 778 260 TIP3 OH2 9.3715647847 0.0438046252 -11.5227755609 WZ1 266 0.0000000000 - 779 260 TIP3 H1 9.9637147847 0.7432846252 -11.2465355609 WZ1 266 0.0000000000 - 780 260 TIP3 H2 9.8308647847 -0.3892453748 -12.2423155609 WZ1 266 0.0000000000 - 781 261 TIP3 OH2 7.6874847847 -7.2918953748 -12.4068355609 WZ1 267 0.0000000000 - 782 261 TIP3 H1 7.6427447847 -6.3525853748 -12.2281355609 WZ1 267 0.0000000000 - 783 261 TIP3 H2 6.7998047847 -7.5274053748 -12.6766255609 WZ1 267 0.0000000000 - 784 262 TIP3 OH2 8.4956847847 -12.5102353748 -3.7337355609 WZ1 268 0.0000000000 - 785 262 TIP3 H1 8.2666647847 -12.4509853748 -4.6612355609 WZ1 268 0.0000000000 - 786 262 TIP3 H2 8.0530247847 -13.3016853748 -3.4273255609 WZ1 268 0.0000000000 - 787 263 TIP3 OH2 7.4260147847 1.4304746252 -7.5731555609 WZ1 269 0.0000000000 - 788 263 TIP3 H1 6.5938747847 1.9027446252 -7.5460155609 WZ1 269 0.0000000000 - 789 263 TIP3 H2 7.9718447847 1.9402346252 -8.1718455609 WZ1 269 0.0000000000 - 790 264 TIP3 OH2 6.7143847847 4.0428446252 3.7566444391 WZ1 270 0.0000000000 - 791 264 TIP3 H1 7.2546047847 3.8262446252 4.5165644391 WZ1 270 0.0000000000 - 792 264 TIP3 H2 6.2331847847 3.2374446252 3.5668944391 WZ1 270 0.0000000000 - 793 265 TIP3 OH2 11.3117247847 2.9622846252 5.3770644391 WZ1 271 0.0000000000 - 794 265 TIP3 H1 12.0794447847 2.5033646252 5.7179844391 WZ1 271 0.0000000000 - 795 265 TIP3 H2 11.2903447847 2.7362646252 4.4471844391 WZ1 271 0.0000000000 - 796 266 TIP3 OH2 6.6213347847 -2.1467453748 4.7110744391 WZ1 272 0.0000000000 - 797 266 TIP3 H1 6.7653847847 -3.0486753748 4.4247444391 WZ1 272 0.0000000000 - 798 266 TIP3 H2 5.8490747847 -1.8605353748 4.2233044391 WZ1 272 0.0000000000 - 799 267 TIP3 OH2 10.9627047847 -1.8031753748 -13.1564655609 WZ1 273 0.0000000000 - 800 267 TIP3 H1 11.0271147847 -2.5972153748 -12.6258255609 WZ1 273 0.0000000000 - 801 267 TIP3 H2 11.6156247847 -1.9218953748 -13.8462655609 WZ1 273 0.0000000000 - 802 268 TIP3 OH2 13.2769447847 -2.1769353748 4.1437144391 WZ1 274 0.0000000000 - 803 268 TIP3 H1 12.9483247847 -1.9061253748 3.2864544391 WZ1 274 0.0000000000 - 804 268 TIP3 H2 13.4287647847 -3.1179553748 4.0562144391 WZ1 274 0.0000000000 - 805 269 TIP3 OH2 7.4539847847 -4.9464153748 4.1310044391 WZ1 275 0.0000000000 - 806 269 TIP3 H1 7.8621047847 -5.8037553748 4.0100644391 WZ1 275 0.0000000000 - 807 269 TIP3 H2 7.1937447847 -4.9322853748 5.0520344391 WZ1 275 0.0000000000 - 808 270 TIP3 OH2 12.1120847847 -3.8305553748 -10.8506655609 WZ1 276 0.0000000000 - 809 270 TIP3 H1 11.6522847847 -4.3147253748 -10.1648155609 WZ1 276 0.0000000000 - 810 270 TIP3 H2 12.3669547847 -4.4990153748 -11.4866155609 WZ1 276 0.0000000000 - 811 271 TIP3 OH2 11.4010147847 -5.9378453748 1.5052944391 WZ1 277 0.0000000000 - 812 271 TIP3 H1 10.7826247847 -5.2631853748 1.7857644391 WZ1 277 0.0000000000 - 813 271 TIP3 H2 11.7451347847 -5.6164553748 0.6719144391 WZ1 277 0.0000000000 - 814 272 TIP3 OH2 11.7403847847 -8.5827653748 2.5876044391 WZ1 279 0.0000000000 - 815 272 TIP3 H1 11.8904747847 -9.3116353748 1.9855744391 WZ1 279 0.0000000000 - 816 272 TIP3 H2 11.7426247847 -7.8055953748 2.0288244391 WZ1 279 0.0000000000 - 817 273 TIP3 OH2 12.1529547847 -10.2131853748 0.0803444391 WZ1 280 0.0000000000 - 818 273 TIP3 H1 12.6887047847 -9.7615153748 -0.5717255609 WZ1 280 0.0000000000 - 819 273 TIP3 H2 11.3009147847 -10.3212053748 -0.3422455609 WZ1 280 0.0000000000 - 820 274 TIP3 OH2 10.2190147847 -7.3844153748 4.4991644391 WZ1 281 0.0000000000 - 821 274 TIP3 H1 9.4519147847 -7.9169353748 4.2889244391 WZ1 281 0.0000000000 - 822 274 TIP3 H2 10.8979147847 -7.6943753748 3.8997944391 WZ1 281 0.0000000000 - 823 275 TIP3 OH2 12.9585047847 -12.7566153748 0.5117044391 WZ1 282 0.0000000000 - 824 275 TIP3 H1 12.8604647847 -11.8102953748 0.4063244391 WZ1 282 0.0000000000 - 825 275 TIP3 H2 12.2161247847 -13.1292353748 0.0360544391 WZ1 282 0.0000000000 - 826 276 TIP3 OH2 8.3992947847 -9.4640353748 4.2036344391 WZ1 283 0.0000000000 - 827 276 TIP3 H1 8.6110347847 -10.1704253748 3.5933844391 WZ1 283 0.0000000000 - 828 276 TIP3 H2 8.2880447847 -9.9014353748 5.0477544391 WZ1 283 0.0000000000 - 829 277 TIP3 OH2 13.0802947847 5.1029946252 -11.5869855609 WZ1 285 0.0000000000 - 830 277 TIP3 H1 14.0133647847 5.2608646252 -11.4431455609 WZ1 285 0.0000000000 - 831 277 TIP3 H2 12.8161747847 5.7782946252 -12.2118355609 WZ1 285 0.0000000000 - 832 278 TIP3 OH2 6.6487847847 -0.2606253748 -12.1041755609 WZ1 286 0.0000000000 - 833 278 TIP3 H1 7.5627047847 -0.1817353748 -11.8307855609 WZ1 286 0.0000000000 - 834 278 TIP3 H2 6.6560947847 -0.9476653748 -12.7706155609 WZ1 286 0.0000000000 - 835 279 TIP3 OH2 5.2978447847 5.1322246252 -7.0267855609 WZ1 287 0.0000000000 - 836 279 TIP3 H1 4.6505547847 4.6703946252 -7.5596655609 WZ1 287 0.0000000000 - 837 279 TIP3 H2 5.6523047847 4.4605546252 -6.4441655609 WZ1 287 0.0000000000 - 838 280 TIP3 OH2 6.1677647847 3.2129246252 -5.2221655609 WZ1 288 0.0000000000 - 839 280 TIP3 H1 5.8334447847 2.3326546252 -5.0501455609 WZ1 288 0.0000000000 - 840 280 TIP3 H2 6.3900047847 3.5584246252 -4.3576055609 WZ1 288 0.0000000000 - 841 281 TIP3 OH2 6.2477147847 -3.7115353748 -2.7706755609 WZ1 289 0.0000000000 - 842 281 TIP3 H1 6.4320047847 -3.7933653748 -3.7063855609 WZ1 289 0.0000000000 - 843 281 TIP3 H2 7.0970047847 -3.8358353748 -2.3470355609 WZ1 289 0.0000000000 - 844 282 TIP3 OH2 5.8451947847 -8.4410353748 3.3702044391 WZ1 290 0.0000000000 - 845 282 TIP3 H1 6.7646847847 -8.5632053748 3.6065144391 WZ1 290 0.0000000000 - 846 282 TIP3 H2 5.3956447847 -9.1910653748 3.7595544391 WZ1 290 0.0000000000 - 847 283 TIP3 OH2 7.0664447847 -10.1288753748 -3.7385055609 WZ1 291 0.0000000000 - 848 283 TIP3 H1 7.5116047847 -10.9206253748 -3.4365355609 WZ1 291 0.0000000000 - 849 283 TIP3 H2 7.5327447847 -9.4123553748 -3.3079455609 WZ1 291 0.0000000000 - 850 284 TIP3 OH2 5.3704747847 -7.1295753748 -2.6694855609 WZ1 292 0.0000000000 - 851 284 TIP3 H1 5.8624547847 -7.3505253748 -3.4602855609 WZ1 292 0.0000000000 - 852 284 TIP3 H2 5.7325647847 -6.2892353748 -2.3885355609 WZ1 292 0.0000000000 - 853 285 TIP3 OH2 5.6841247847 -10.8716653748 -8.6152455609 WZ1 293 0.0000000000 - 854 285 TIP3 H1 4.7589647847 -10.6630053748 -8.7446955609 WZ1 293 0.0000000000 - 855 285 TIP3 H2 6.1381147847 -10.3875853748 -9.3050155609 WZ1 293 0.0000000000 - 856 286 TIP3 OH2 5.6476647847 -12.1337653748 -0.2709955609 WZ1 294 0.0000000000 - 857 286 TIP3 H1 4.9827147847 -12.3797353748 0.3720944391 WZ1 294 0.0000000000 - 858 286 TIP3 H2 5.2047947847 -11.5117253748 -0.8481955609 WZ1 294 0.0000000000 - 859 287 TIP3 OH2 7.8395947847 1.0416446252 3.8735844391 WZ1 295 0.0000000000 - 860 287 TIP3 H1 7.0188447847 1.2162946252 3.4130544391 WZ1 295 0.0000000000 - 861 287 TIP3 H2 7.5873747847 0.9681146252 4.7940244391 WZ1 295 0.0000000000 - 862 288 TIP3 OH2 10.7938847847 2.0157646252 0.1319844391 WZ1 296 0.0000000000 - 863 288 TIP3 H1 10.3689947847 2.8256146252 -0.1505555609 WZ1 296 0.0000000000 - 864 288 TIP3 H2 11.6981647847 2.1011746252 -0.1700355609 WZ1 296 0.0000000000 - 865 289 TIP3 OH2 8.1955547847 5.2721546252 0.1795144391 WZ1 297 0.0000000000 - 866 289 TIP3 H1 7.4751947847 5.7122546252 -0.2717155609 WZ1 297 0.0000000000 - 867 289 TIP3 H2 7.8299547847 5.0216246252 1.0279144391 WZ1 297 0.0000000000 - 868 290 TIP3 OH2 10.6628147847 4.8725446252 -0.7907655609 WZ1 298 0.0000000000 - 869 290 TIP3 H1 9.7980347847 4.9443946252 -0.3867555609 WZ1 298 0.0000000000 - 870 290 TIP3 H2 10.6077147847 5.4192746252 -1.5745155609 WZ1 298 0.0000000000 - 871 291 TIP3 OH2 7.6103647847 3.8954046252 -2.9103055609 WZ1 299 0.0000000000 - 872 291 TIP3 H1 7.5919647847 3.4699146252 -2.0530755609 WZ1 299 0.0000000000 - 873 291 TIP3 H2 8.4151547847 3.5769046252 -3.3190855609 WZ1 299 0.0000000000 - 874 292 TIP3 OH2 9.7516747847 2.6052746252 -4.2553155609 WZ1 300 0.0000000000 - 875 292 TIP3 H1 9.5327447847 1.6890146252 -4.0857155609 WZ1 300 0.0000000000 - 876 292 TIP3 H2 10.5758947847 2.7453146252 -3.7891755609 WZ1 300 0.0000000000 - 877 293 TIP3 OH2 12.2889247847 3.0752046252 -3.4065155609 WZ1 301 0.0000000000 - 878 293 TIP3 H1 12.5014947847 2.1871046252 -3.6934255609 WZ1 301 0.0000000000 - 879 293 TIP3 H2 12.3534347847 3.0409746252 -2.4521155609 WZ1 301 0.0000000000 - 880 294 TIP3 OH2 8.1240447847 -12.6267053748 -6.4401955609 WZ1 302 0.0000000000 - 881 294 TIP3 H1 7.3470247847 -12.8612153748 -6.9476055609 WZ1 302 0.0000000000 - 882 294 TIP3 H2 8.6544047847 -13.4234953748 -6.4313955609 WZ1 302 0.0000000000 - 883 295 TIP3 OH2 6.9603847847 -12.8288953748 -10.6365855609 WZ1 303 0.0000000000 - 884 295 TIP3 H1 7.3994547847 -12.2178453748 -11.2282355609 WZ1 303 0.0000000000 - 885 295 TIP3 H2 6.3266247847 -12.2904853748 -10.1625855609 WZ1 303 0.0000000000 - 886 296 TIP3 OH2 12.7033047847 -12.6999953748 -6.6268855609 WZ1 304 0.0000000000 - 887 296 TIP3 H1 13.5776447847 -12.3115653748 -6.6564555609 WZ1 304 0.0000000000 - 888 296 TIP3 H2 12.5673847847 -12.9152153748 -5.7041655609 WZ1 304 0.0000000000 - 889 297 TIP3 OH2 6.8613347847 3.1193246252 -9.7390755609 WZ1 305 0.0000000000 - 890 297 TIP3 H1 6.1763247847 3.0812146252 -10.4065655609 WZ1 305 0.0000000000 - 891 297 TIP3 H2 6.8650547847 4.0320846252 -9.4508655609 WZ1 305 0.0000000000 - 892 298 TIP3 OH2 8.8212947847 -10.9127453748 -12.1941755609 WZ1 306 0.0000000000 - 893 298 TIP3 H1 9.3126347847 -11.5425053748 -12.7216255609 WZ1 306 0.0000000000 - 894 298 TIP3 H2 9.4449247847 -10.6168053748 -11.5310555609 WZ1 306 0.0000000000 - 895 299 TIP3 OH2 8.0818447847 -12.1125153748 3.0774244391 WZ1 307 0.0000000000 - 896 299 TIP3 H1 7.7156647847 -12.8782553748 3.5198944391 WZ1 307 0.0000000000 - 897 299 TIP3 H2 8.9946947847 -12.0834953748 3.3639344391 WZ1 307 0.0000000000 - 898 300 TIP3 OH2 10.0549247847 -12.7620753748 4.6131344391 WZ1 308 0.0000000000 - 899 300 TIP3 H1 10.9532847847 -13.0360553748 4.4284744391 WZ1 308 0.0000000000 - 900 300 TIP3 H2 9.6682347847 -13.5044753748 5.0773944391 WZ1 308 0.0000000000 - 901 301 TIP3 OH2 8.6794547847 4.0394046252 -12.7138655609 WZ1 309 0.0000000000 - 902 301 TIP3 H1 8.4119147847 4.3256946252 -11.8405555609 WZ1 309 0.0000000000 - 903 301 TIP3 H2 9.4507147847 3.4933246252 -12.5616155609 WZ1 309 0.0000000000 - 904 302 TIP3 OH2 -12.8187052153 12.3649546252 -7.5418455609 WZ1 310 0.0000000000 - 905 302 TIP3 H1 -13.2663652153 13.2108246252 -7.5601955609 WZ1 310 0.0000000000 - 906 302 TIP3 H2 -13.3795852153 11.7853746252 -8.0573355609 WZ1 310 0.0000000000 - 907 303 TIP3 OH2 4.3318547847 8.6742646252 -1.7959055609 WZ1 311 0.0000000000 - 908 303 TIP3 H1 4.3810747847 9.2843846252 -1.0599955609 WZ1 311 0.0000000000 - 909 303 TIP3 H2 4.7573647847 9.1353546252 -2.5187955609 WZ1 311 0.0000000000 - 910 304 TIP3 OH2 -1.1904252153 11.4669746252 -2.3290455609 WZ1 312 0.0000000000 - 911 304 TIP3 H1 -1.0478352153 10.5206746252 -2.3088855609 WZ1 312 0.0000000000 - 912 304 TIP3 H2 -1.2965252153 11.6739546252 -3.2575555609 WZ1 312 0.0000000000 - 913 305 TIP3 OH2 -8.0355952153 9.5686146252 -5.0565655609 WZ1 313 0.0000000000 - 914 305 TIP3 H1 -7.9924852153 10.4284646252 -5.4749355609 WZ1 313 0.0000000000 - 915 305 TIP3 H2 -8.4931852153 9.0160846252 -5.6902455609 WZ1 313 0.0000000000 - 916 306 TIP3 OH2 -0.3133252153 9.6991746252 -6.6557355609 WZ1 314 0.0000000000 - 917 306 TIP3 H1 0.3331047847 9.3704946252 -6.0309755609 WZ1 314 0.0000000000 - 918 306 TIP3 H2 0.1966147847 10.2170746252 -7.2785955609 WZ1 314 0.0000000000 - 919 307 TIP3 OH2 -11.4154452153 11.9651946252 -4.2944255609 WZ1 315 0.0000000000 - 920 307 TIP3 H1 -10.7617852153 11.4153646252 -3.8624155609 WZ1 315 0.0000000000 - 921 307 TIP3 H2 -11.3915152153 11.6910946252 -5.2112255609 WZ1 315 0.0000000000 - 922 308 TIP3 OH2 4.7233147847 10.1521846252 0.4400744391 WZ1 316 0.0000000000 - 923 308 TIP3 H1 4.0347747847 10.8102546252 0.3447344391 WZ1 316 0.0000000000 - 924 308 TIP3 H2 4.7387747847 9.9549746252 1.3766144391 WZ1 316 0.0000000000 - 925 309 TIP3 OH2 -9.2254052153 8.4864546252 -0.9824855609 WZ1 317 0.0000000000 - 926 309 TIP3 H1 -9.4442352153 9.0165146252 -1.7488855609 WZ1 317 0.0000000000 - 927 309 TIP3 H2 -9.8933152153 8.7130046252 -0.3353455609 WZ1 317 0.0000000000 - 928 310 TIP3 OH2 1.4505147847 8.9901046252 -4.6751455609 WZ1 318 0.0000000000 - 929 310 TIP3 H1 1.2353147847 8.2244446252 -4.1425455609 WZ1 318 0.0000000000 - 930 310 TIP3 H2 2.1062547847 9.4625646252 -4.1622955609 WZ1 318 0.0000000000 - 931 311 TIP3 OH2 -9.6316752153 10.3786346252 -3.0302655609 WZ1 319 0.0000000000 - 932 311 TIP3 H1 -9.0180452153 11.0113946252 -2.6570255609 WZ1 319 0.0000000000 - 933 311 TIP3 H2 -9.1196052153 9.9061346252 -3.6865755609 WZ1 319 0.0000000000 - 934 312 TIP3 OH2 1.7979247847 7.7052346252 -0.9957955609 WZ1 320 0.0000000000 - 935 312 TIP3 H1 1.0618447847 8.3159446252 -1.0336655609 WZ1 320 0.0000000000 - 936 312 TIP3 H2 2.4813247847 8.1201346252 -1.5221555609 WZ1 320 0.0000000000 - 937 313 TIP3 OH2 -5.1989352153 5.7919646252 -3.5299955609 WZ1 321 0.0000000000 - 938 313 TIP3 H1 -5.3165152153 4.8435646252 -3.5841655609 WZ1 321 0.0000000000 - 939 313 TIP3 H2 -6.0539252153 6.1245746252 -3.2568855609 WZ1 321 0.0000000000 - 940 314 TIP3 OH2 -2.8785252153 13.0869546252 -11.9909155609 WZ1 322 0.0000000000 - 941 314 TIP3 H1 -2.1775352153 13.1096446252 -11.3395155609 WZ1 322 0.0000000000 - 942 314 TIP3 H2 -2.5762352153 12.4589246252 -12.6469855609 WZ1 322 0.0000000000 - 943 315 TIP3 OH2 0.3706747847 13.0131146252 0.9898744391 WZ1 323 0.0000000000 - 944 315 TIP3 H1 0.4505847847 13.7765546252 1.5617244391 WZ1 323 0.0000000000 - 945 315 TIP3 H2 -0.2305552153 13.2923546252 0.2993844391 WZ1 323 0.0000000000 - 946 316 TIP3 OH2 3.0431147847 5.7511846252 -10.5797355609 WZ1 324 0.0000000000 - 947 316 TIP3 H1 2.1431847847 5.8900846252 -10.2846755609 WZ1 324 0.0000000000 - 948 316 TIP3 H2 3.2949547847 6.5826446252 -10.9815655609 WZ1 324 0.0000000000 - 949 317 TIP3 OH2 2.3020747847 11.8414246252 3.2555444391 WZ1 325 0.0000000000 - 950 317 TIP3 H1 1.8947547847 12.3219846252 2.5348744391 WZ1 325 0.0000000000 - 951 317 TIP3 H2 2.3426447847 10.9360246252 2.9476244391 WZ1 325 0.0000000000 - 952 318 TIP3 OH2 -7.9301752153 6.6954146252 -2.7523655609 WZ1 326 0.0000000000 - 953 318 TIP3 H1 -8.7918052153 6.6082346252 -3.1600755609 WZ1 326 0.0000000000 - 954 318 TIP3 H2 -7.9526052153 7.5514246252 -2.3246055609 WZ1 326 0.0000000000 - 955 319 TIP3 OH2 -3.2673952153 6.4174546252 0.6223344391 WZ1 327 0.0000000000 - 956 319 TIP3 H1 -2.8470852153 6.0021646252 1.3753944391 WZ1 327 0.0000000000 - 957 319 TIP3 H2 -4.2004352153 6.2387846252 0.7395344391 WZ1 327 0.0000000000 - 958 320 TIP3 OH2 0.0590947847 10.1729746252 1.4757844391 WZ1 328 0.0000000000 - 959 320 TIP3 H1 -0.4549552153 10.0471946252 2.2733844391 WZ1 328 0.0000000000 - 960 320 TIP3 H2 -0.0964352153 11.0852846252 1.2314044391 WZ1 328 0.0000000000 - 961 321 TIP3 OH2 -3.6056652153 8.9097946252 -12.0925855609 WZ1 329 0.0000000000 - 962 321 TIP3 H1 -3.8591852153 8.9289546252 -11.1697755609 WZ1 329 0.0000000000 - 963 321 TIP3 H2 -3.8624552153 8.0383346252 -12.3939655609 WZ1 329 0.0000000000 - 964 322 TIP3 OH2 -7.8391652153 11.6608646252 -1.6573455609 WZ1 330 0.0000000000 - 965 322 TIP3 H1 -8.4809552153 11.6205946252 -0.9483355609 WZ1 330 0.0000000000 - 966 322 TIP3 H2 -7.8019652153 12.5873346252 -1.8950455609 WZ1 330 0.0000000000 - 967 323 TIP3 OH2 -7.8422552153 11.8818746252 -6.7453455609 WZ1 331 0.0000000000 - 968 323 TIP3 H1 -8.7349652153 11.5414846252 -6.8039655609 WZ1 331 0.0000000000 - 969 323 TIP3 H2 -7.3915952153 11.5049646252 -7.5010255609 WZ1 331 0.0000000000 - 970 324 TIP3 OH2 -2.3067052153 12.2979046252 -7.9282655609 WZ1 332 0.0000000000 - 971 324 TIP3 H1 -2.7156752153 13.1127646252 -8.2197855609 WZ1 332 0.0000000000 - 972 324 TIP3 H2 -1.5860852153 12.1579146252 -8.5425555609 WZ1 332 0.0000000000 - 973 325 TIP3 OH2 -3.2045452153 12.4735446252 3.5598044391 WZ1 333 0.0000000000 - 974 325 TIP3 H1 -3.7671652153 11.7687046252 3.8805844391 WZ1 333 0.0000000000 - 975 325 TIP3 H2 -2.3782052153 12.3527346252 4.0275644391 WZ1 333 0.0000000000 - 976 326 TIP3 OH2 -1.3019352153 11.7439446252 -5.1142955609 WZ1 334 0.0000000000 - 977 326 TIP3 H1 -1.4974852153 12.3496246252 -5.8292355609 WZ1 334 0.0000000000 - 978 326 TIP3 H2 -1.1206752153 10.9104646252 -5.5486655609 WZ1 334 0.0000000000 - 979 327 TIP3 OH2 -10.0891152153 11.9812146252 0.2098544391 WZ1 335 0.0000000000 - 980 327 TIP3 H1 -10.1271752153 12.3813746252 1.0785644391 WZ1 335 0.0000000000 - 981 327 TIP3 H2 -10.5800052153 11.1644546252 0.3001444391 WZ1 335 0.0000000000 - 982 328 TIP3 OH2 -6.7233752153 9.3554446252 -12.9915455609 WZ1 336 0.0000000000 - 983 328 TIP3 H1 -7.1543052153 8.9104546252 -12.2618055609 WZ1 336 0.0000000000 - 984 328 TIP3 H2 -7.4415052153 9.7270746252 -13.5037955609 WZ1 336 0.0000000000 - 985 329 TIP3 OH2 -13.4810352153 9.0973946252 -5.9396755609 WZ1 337 0.0000000000 - 986 329 TIP3 H1 -12.8502652153 9.0686046252 -5.2202855609 WZ1 337 0.0000000000 - 987 329 TIP3 H2 -13.0316052153 8.6722646252 -6.6700855609 WZ1 337 0.0000000000 - 988 330 TIP3 OH2 -12.2068252153 9.8435946252 -10.5156355609 WZ1 338 0.0000000000 - 989 330 TIP3 H1 -11.7326552153 10.4345846252 -11.1005455609 WZ1 338 0.0000000000 - 990 330 TIP3 H2 -12.9241852153 10.3738846252 -10.1686255609 WZ1 338 0.0000000000 - 991 331 TIP3 OH2 -2.0380152153 13.3820746252 -0.4430555609 WZ1 339 0.0000000000 - 992 331 TIP3 H1 -1.7145352153 12.7510446252 -1.0860055609 WZ1 339 0.0000000000 - 993 331 TIP3 H2 -2.4780852153 12.8472946252 0.2176844391 WZ1 339 0.0000000000 - 994 332 TIP3 OH2 -5.2607252153 9.3096246252 -5.6589355609 WZ1 340 0.0000000000 - 995 332 TIP3 H1 -6.1716152153 9.3663046252 -5.3703355609 WZ1 340 0.0000000000 - 996 332 TIP3 H2 -4.7554352153 9.2491746252 -4.8482155609 WZ1 340 0.0000000000 - 997 333 TIP3 OH2 -10.4323852153 10.9382546252 -6.8321755609 WZ1 341 0.0000000000 - 998 333 TIP3 H1 -11.3215852153 11.0378046252 -7.1722155609 WZ1 341 0.0000000000 - 999 333 TIP3 H2 -10.1358952153 10.0965546252 -7.1783855609 WZ1 341 0.0000000000 - 1000 334 TIP3 OH2 -6.7792052153 10.9385146252 -9.1757155609 WZ1 342 0.0000000000 - 1001 334 TIP3 H1 -5.8476552153 11.0675146252 -8.9974055609 WZ1 342 0.0000000000 - 1002 334 TIP3 H2 -6.9941752153 11.6079446252 -9.8252455609 WZ1 342 0.0000000000 - 1003 335 TIP3 OH2 -0.8555352153 8.5442546252 -2.3947555609 WZ1 343 0.0000000000 - 1004 335 TIP3 H1 -1.5323752153 8.6755646252 -1.7307855609 WZ1 343 0.0000000000 - 1005 335 TIP3 H2 -1.3410452153 8.3892046252 -3.2049855609 WZ1 343 0.0000000000 - 1006 336 TIP3 OH2 -8.1051852153 12.1327346252 -11.6091055609 WZ1 344 0.0000000000 - 1007 336 TIP3 H1 -8.6476752153 11.7531146252 -12.3003455609 WZ1 344 0.0000000000 - 1008 336 TIP3 H2 -7.2716952153 12.3272046252 -12.0376955609 WZ1 344 0.0000000000 - 1009 337 TIP3 OH2 -3.9407552153 12.0969246252 -3.7719755609 WZ1 345 0.0000000000 - 1010 337 TIP3 H1 -3.3764152153 11.5505846252 -4.3190155609 WZ1 345 0.0000000000 - 1011 337 TIP3 H2 -4.0884152153 11.5751146252 -2.9832155609 WZ1 345 0.0000000000 - 1012 338 TIP3 OH2 -8.9387852153 8.2335346252 -7.3534955609 WZ1 346 0.0000000000 - 1013 338 TIP3 H1 -9.2558352153 7.3310646252 -7.3889555609 WZ1 346 0.0000000000 - 1014 338 TIP3 H2 -8.1573752153 8.2352746252 -7.9063355609 WZ1 346 0.0000000000 - 1015 339 TIP3 OH2 -5.3141652153 10.4855346252 -1.3579355609 WZ1 347 0.0000000000 - 1016 339 TIP3 H1 -6.1496352153 10.9394846252 -1.2476955609 WZ1 347 0.0000000000 - 1017 339 TIP3 H2 -4.7901052153 10.7613846252 -0.6059455609 WZ1 347 0.0000000000 - 1018 340 TIP3 OH2 -0.8722252153 9.5122946252 -11.4740355609 WZ1 348 0.0000000000 - 1019 340 TIP3 H1 -1.8108052153 9.6238546252 -11.6251555609 WZ1 348 0.0000000000 - 1020 340 TIP3 H2 -0.5750152153 10.3689846252 -11.1674655609 WZ1 348 0.0000000000 - 1021 341 TIP3 OH2 -0.1538752153 11.3795646252 -9.8132955609 WZ1 349 0.0000000000 - 1022 341 TIP3 H1 0.7380247847 11.2420646252 -9.4941755609 WZ1 349 0.0000000000 - 1023 341 TIP3 H2 -0.0975152153 12.1701746252 -10.3499455609 WZ1 349 0.0000000000 - 1024 342 TIP3 OH2 4.7309947847 11.5889746252 -10.1186255609 WZ1 350 0.0000000000 - 1025 342 TIP3 H1 4.1766247847 11.1927746252 -10.7908755609 WZ1 350 0.0000000000 - 1026 342 TIP3 H2 4.8313547847 12.4994946252 -10.3962955609 WZ1 350 0.0000000000 - 1027 343 TIP3 OH2 -11.0031552153 9.2072646252 0.9694844391 WZ1 351 0.0000000000 - 1028 343 TIP3 H1 -11.8959252153 9.5458046252 0.9018844391 WZ1 351 0.0000000000 - 1029 343 TIP3 H2 -11.1018752153 8.3518746252 1.3875644391 WZ1 351 0.0000000000 - 1030 344 TIP3 OH2 -2.2688152153 8.9482946252 -0.1406555609 WZ1 352 0.0000000000 - 1031 344 TIP3 H1 -1.5700252153 9.0221646252 0.5093144391 WZ1 352 0.0000000000 - 1032 344 TIP3 H2 -2.6496752153 8.0837946252 0.0136344391 WZ1 352 0.0000000000 - 1033 345 TIP3 OH2 -1.4843252153 8.6004646252 -9.0434255609 WZ1 353 0.0000000000 - 1034 345 TIP3 H1 -1.2644952153 9.0720046252 -9.8468855609 WZ1 353 0.0000000000 - 1035 345 TIP3 H2 -0.9259252153 8.9947246252 -8.3733655609 WZ1 353 0.0000000000 - 1036 346 TIP3 OH2 -4.2843352153 10.3283446252 -8.2085855609 WZ1 354 0.0000000000 - 1037 346 TIP3 H1 -3.4720752153 10.8326646252 -8.1624155609 WZ1 354 0.0000000000 - 1038 346 TIP3 H2 -4.5290352153 10.1833146252 -7.2946255609 WZ1 354 0.0000000000 - 1039 347 TIP3 OH2 -3.7486952153 11.3146146252 0.9760744391 WZ1 355 0.0000000000 - 1040 347 TIP3 H1 -3.6296652153 11.8881546252 1.7331144391 WZ1 355 0.0000000000 - 1041 347 TIP3 H2 -3.0932352153 10.6265546252 1.0908544391 WZ1 355 0.0000000000 - 1042 348 TIP3 OH2 -3.4006652153 7.4096446252 -7.2704755609 WZ1 356 0.0000000000 - 1043 348 TIP3 H1 -3.7473152153 8.0267046252 -6.6260455609 WZ1 356 0.0000000000 - 1044 348 TIP3 H2 -2.7419752153 7.9102146252 -7.7519255609 WZ1 356 0.0000000000 - 1045 349 TIP3 OH2 -7.7429652153 8.4725846252 -10.5832255609 WZ1 357 0.0000000000 - 1046 349 TIP3 H1 -7.8264852153 9.3608946252 -10.2365855609 WZ1 357 0.0000000000 - 1047 349 TIP3 H2 -6.8529352153 8.2072546252 -10.3515455609 WZ1 357 0.0000000000 - 1048 350 TIP3 OH2 2.4558847847 9.2216446252 1.8110444391 WZ1 358 0.0000000000 - 1049 350 TIP3 H1 1.5394647847 9.4838146252 1.7234144391 WZ1 358 0.0000000000 - 1050 350 TIP3 H2 2.7913847847 9.2185446252 0.9145744391 WZ1 358 0.0000000000 - 1051 351 TIP3 OH2 1.0579847847 12.9717446252 -4.0932255609 WZ1 359 0.0000000000 - 1052 351 TIP3 H1 0.2604247847 12.5567646252 -4.4217255609 WZ1 359 0.0000000000 - 1053 351 TIP3 H2 1.5030947847 12.2811146252 -3.6021755609 WZ1 359 0.0000000000 - 1054 352 TIP3 OH2 -11.1685152153 11.5641046252 -12.4068355609 WZ1 360 0.0000000000 - 1055 352 TIP3 H1 -11.2132552153 12.5034146252 -12.2281355609 WZ1 360 0.0000000000 - 1056 352 TIP3 H2 -12.0561952153 11.3285946252 -12.6766255609 WZ1 360 0.0000000000 - 1057 353 TIP3 OH2 -10.3603152153 6.3457646252 -3.7337355609 WZ1 361 0.0000000000 - 1058 353 TIP3 H1 -10.5893352153 6.4050146252 -4.6612355609 WZ1 361 0.0000000000 - 1059 353 TIP3 H2 -10.8029752153 5.5543146252 -3.4273255609 WZ1 361 0.0000000000 - 1060 354 TIP3 OH2 -7.4549852153 12.9181546252 1.5052944391 WZ1 362 0.0000000000 - 1061 354 TIP3 H1 -8.0733752153 13.5928146252 1.7857644391 WZ1 362 0.0000000000 - 1062 354 TIP3 H2 -7.1108652153 13.2395446252 0.6719144391 WZ1 362 0.0000000000 - 1063 355 TIP3 OH2 -5.6728752153 13.2686246252 -12.5883455609 WZ1 363 0.0000000000 - 1064 355 TIP3 H1 -5.8533752153 13.1137446252 -13.5155155609 WZ1 363 0.0000000000 - 1065 355 TIP3 H2 -4.7228252153 13.3764946252 -12.5435555609 WZ1 363 0.0000000000 - 1066 356 TIP3 OH2 -7.1156152153 10.2732346252 2.5876044391 WZ1 364 0.0000000000 - 1067 356 TIP3 H1 -6.9655252153 9.5443646252 1.9855744391 WZ1 364 0.0000000000 - 1068 356 TIP3 H2 -7.1133752153 11.0504046252 2.0288244391 WZ1 364 0.0000000000 - 1069 357 TIP3 OH2 -6.7030452153 8.6428146252 0.0803444391 WZ1 365 0.0000000000 - 1070 357 TIP3 H1 -6.1672952153 9.0944846252 -0.5717255609 WZ1 365 0.0000000000 - 1071 357 TIP3 H2 -7.5550852153 8.5347946252 -0.3422455609 WZ1 365 0.0000000000 - 1072 358 TIP3 OH2 -0.7055852153 11.8976146252 5.3483944391 WZ1 366 0.0000000000 - 1073 358 TIP3 H1 -0.5134552153 10.9665546252 5.2368444391 WZ1 366 0.0000000000 - 1074 358 TIP3 H2 0.1520447847 12.3225646252 5.3379344391 WZ1 366 0.0000000000 - 1075 359 TIP3 OH2 -8.6369852153 11.4715846252 4.4991644391 WZ1 367 0.0000000000 - 1076 359 TIP3 H1 -9.4040852153 10.9390646252 4.2889244391 WZ1 367 0.0000000000 - 1077 359 TIP3 H2 -7.9580852153 11.1616246252 3.8997944391 WZ1 367 0.0000000000 - 1078 360 TIP3 OH2 -5.8974952153 6.0993846252 0.5117044391 WZ1 368 0.0000000000 - 1079 360 TIP3 H1 -5.9955352153 7.0457046252 0.4063244391 WZ1 368 0.0000000000 - 1080 360 TIP3 H2 -6.6398752153 5.7267646252 0.0360544391 WZ1 368 0.0000000000 - 1081 361 TIP3 OH2 -4.6334452153 10.4209246252 4.0755444391 WZ1 369 0.0000000000 - 1082 361 TIP3 H1 -4.8689052153 10.2015946252 4.9770344391 WZ1 369 0.0000000000 - 1083 361 TIP3 H2 -5.4167552153 10.2140446252 3.5657944391 WZ1 369 0.0000000000 - 1084 362 TIP3 OH2 -1.9177852153 9.5482746252 3.1508944391 WZ1 370 0.0000000000 - 1085 362 TIP3 H1 -2.8652452153 9.5802446252 3.2832244391 WZ1 370 0.0000000000 - 1086 362 TIP3 H2 -1.6051152153 8.9229846252 3.8047144391 WZ1 370 0.0000000000 - 1087 363 TIP3 OH2 -0.2836352153 8.1823846252 5.1560844391 WZ1 371 0.0000000000 - 1088 363 TIP3 H1 -0.3804552153 7.2301146252 5.1502744391 WZ1 371 0.0000000000 - 1089 363 TIP3 H2 -0.6053252153 8.4510646252 6.0166344391 WZ1 371 0.0000000000 - 1090 364 TIP3 OH2 -10.4567052153 9.3919646252 4.2036344391 WZ1 372 0.0000000000 - 1091 364 TIP3 H1 -10.2449652153 8.6855746252 3.5933844391 WZ1 372 0.0000000000 - 1092 364 TIP3 H2 -10.5679552153 8.9545646252 5.0477544391 WZ1 372 0.0000000000 - 1093 365 TIP3 OH2 -5.6756852153 5.3931246252 3.1829844391 WZ1 373 0.0000000000 - 1094 365 TIP3 H1 -4.9638452153 4.7533446252 3.1688944391 WZ1 373 0.0000000000 - 1095 365 TIP3 H2 -5.7766452153 5.6599546252 2.2692944391 WZ1 373 0.0000000000 - 1096 366 TIP3 OH2 -5.3219352153 7.0759646252 5.2366144391 WZ1 374 0.0000000000 - 1097 366 TIP3 H1 -5.4537152153 6.6003446252 4.4164644391 WZ1 374 0.0000000000 - 1098 366 TIP3 H2 -5.9211952153 7.8203246252 5.1813244391 WZ1 374 0.0000000000 - 1099 367 TIP3 OH2 3.1870047847 11.6860046252 -12.4020855609 WZ1 375 0.0000000000 - 1100 367 TIP3 H1 3.2834447847 12.3527046252 -13.0821155609 WZ1 375 0.0000000000 - 1101 367 TIP3 H2 3.0469647847 10.8706346252 -12.8835355609 WZ1 375 0.0000000000 - 1102 368 TIP3 OH2 2.3564747847 13.0662446252 -6.7810555609 WZ1 376 0.0000000000 - 1103 368 TIP3 H1 2.2063547847 12.1211046252 -6.8012755609 WZ1 376 0.0000000000 - 1104 368 TIP3 H2 2.0029247847 13.3473846252 -5.9371455609 WZ1 376 0.0000000000 - 1105 369 TIP3 OH2 4.7094747847 12.9391546252 3.5423144391 WZ1 377 0.0000000000 - 1106 369 TIP3 H1 3.8461447847 12.5603646252 3.3767844391 WZ1 377 0.0000000000 - 1107 369 TIP3 H2 5.3138447847 12.2006346252 3.4678944391 WZ1 377 0.0000000000 - 1108 370 TIP3 OH2 2.4343847847 9.0939846252 -13.2845355609 WZ1 378 0.0000000000 - 1109 370 TIP3 H1 3.0449647847 8.7226646252 -12.6477155609 WZ1 378 0.0000000000 - 1110 370 TIP3 H2 1.5975347847 8.6726746252 -13.0885355609 WZ1 378 0.0000000000 - 1111 371 TIP3 OH2 2.0669547847 10.6488246252 -8.3185455609 WZ1 379 0.0000000000 - 1112 371 TIP3 H1 2.3466647847 9.7418646252 -8.1943755609 WZ1 379 0.0000000000 - 1113 371 TIP3 H2 2.8261247847 11.0829746252 -8.7076255609 WZ1 379 0.0000000000 - 1114 372 TIP3 OH2 2.6787847847 11.2305646252 -2.8826555609 WZ1 380 0.0000000000 - 1115 372 TIP3 H1 3.6115847847 11.4425546252 -2.9170555609 WZ1 380 0.0000000000 - 1116 372 TIP3 H2 2.4435347847 11.3317746252 -1.9603555609 WZ1 380 0.0000000000 - 1117 373 TIP3 OH2 2.7079747847 11.9670946252 -0.1067155609 WZ1 381 0.0000000000 - 1118 373 TIP3 H1 1.8651047847 12.2351346252 0.2592644391 WZ1 381 0.0000000000 - 1119 373 TIP3 H2 3.1504047847 12.7892846252 -0.3176055609 WZ1 381 0.0000000000 - 1120 374 TIP3 OH2 -13.0108052153 10.4149646252 3.3702044391 WZ1 382 0.0000000000 - 1121 374 TIP3 H1 -12.0913152153 10.2927946252 3.6065144391 WZ1 382 0.0000000000 - 1122 374 TIP3 H2 -13.4603552153 9.6649346252 3.7595544391 WZ1 382 0.0000000000 - 1123 375 TIP3 OH2 4.9911347847 5.9471146252 5.2467844391 WZ1 383 0.0000000000 - 1124 375 TIP3 H1 5.3408347847 5.2934646252 4.6412544391 WZ1 383 0.0000000000 - 1125 375 TIP3 H2 5.1380847847 6.7845246252 4.8070444391 WZ1 383 0.0000000000 - 1126 376 TIP3 OH2 2.6804347847 7.9117546252 -8.2703455609 WZ1 384 0.0000000000 - 1127 376 TIP3 H1 2.8629347847 7.4629046252 -7.4448455609 WZ1 384 0.0000000000 - 1128 376 TIP3 H2 2.0807247847 7.3271946252 -8.7338855609 WZ1 384 0.0000000000 - 1129 377 TIP3 OH2 -11.7895552153 8.7271246252 -3.7385055609 WZ1 385 0.0000000000 - 1130 377 TIP3 H1 -11.3443952153 7.9353746252 -3.4365355609 WZ1 385 0.0000000000 - 1131 377 TIP3 H2 -11.3232552153 9.4436446252 -3.3079455609 WZ1 385 0.0000000000 - 1132 378 TIP3 OH2 -13.4855252153 11.7264246252 -2.6694855609 WZ1 386 0.0000000000 - 1133 378 TIP3 H1 -12.9935452153 11.5054746252 -3.4602855609 WZ1 386 0.0000000000 - 1134 378 TIP3 H2 -13.1234352153 12.5667646252 -2.3885355609 WZ1 386 0.0000000000 - 1135 379 TIP3 OH2 4.5108547847 8.0565746252 3.5959144391 WZ1 387 0.0000000000 - 1136 379 TIP3 H1 3.5934247847 8.3272846252 3.5602644391 WZ1 387 0.0000000000 - 1137 379 TIP3 H2 4.6337947847 7.5214146252 2.8118844391 WZ1 387 0.0000000000 - 1138 380 TIP3 OH2 4.5470547847 7.9795646252 -11.7423155609 WZ1 388 0.0000000000 - 1139 380 TIP3 H1 4.9593147847 7.2581346252 -12.2175155609 WZ1 388 0.0000000000 - 1140 380 TIP3 H2 5.2287047847 8.6490246252 -11.6838855609 WZ1 388 0.0000000000 - 1141 381 TIP3 OH2 -13.1718752153 7.9843346252 -8.6152455609 WZ1 389 0.0000000000 - 1142 381 TIP3 H1 -14.0970352153 8.1929946252 -8.7446955609 WZ1 389 0.0000000000 - 1143 381 TIP3 H2 -12.7178852153 8.4684146252 -9.3050155609 WZ1 389 0.0000000000 - 1144 382 TIP3 OH2 3.5114447847 6.1462046252 1.4149944391 WZ1 391 0.0000000000 - 1145 382 TIP3 H1 2.6987947847 6.4712346252 1.0274644391 WZ1 391 0.0000000000 - 1146 382 TIP3 H2 3.7442947847 5.3860546252 0.8819044391 WZ1 391 0.0000000000 - 1147 383 TIP3 OH2 -3.0587052153 7.5952646252 -4.2621855609 WZ1 392 0.0000000000 - 1148 383 TIP3 H1 -3.7330252153 6.9658246252 -4.0066055609 WZ1 392 0.0000000000 - 1149 383 TIP3 H2 -2.4947852153 7.1111546252 -4.8653955609 WZ1 392 0.0000000000 - 1150 384 TIP3 OH2 2.0840147847 5.7026646252 -4.1494755609 WZ1 393 0.0000000000 - 1151 384 TIP3 H1 2.6877747847 6.2502046252 -4.6513755609 WZ1 393 0.0000000000 - 1152 384 TIP3 H2 1.2142147847 6.0217046252 -4.3900655609 WZ1 393 0.0000000000 - 1153 385 TIP3 OH2 3.8110547847 6.8415346252 -5.8163855609 WZ1 394 0.0000000000 - 1154 385 TIP3 H1 4.4228047847 6.3271046252 -6.3430255609 WZ1 394 0.0000000000 - 1155 385 TIP3 H2 4.1933947847 7.7187446252 -5.7929455609 WZ1 394 0.0000000000 - 1156 386 TIP3 OH2 -10.7319552153 6.2292946252 -6.4401955609 WZ1 395 0.0000000000 - 1157 386 TIP3 H1 -11.5089752153 5.9947846252 -6.9476055609 WZ1 395 0.0000000000 - 1158 386 TIP3 H2 -10.2015952153 5.4325046252 -6.4313955609 WZ1 395 0.0000000000 - 1159 387 TIP3 OH2 -11.8956152153 6.0271046252 -10.6365855609 WZ1 396 0.0000000000 - 1160 387 TIP3 H1 -11.4565452153 6.6381546252 -11.2282355609 WZ1 396 0.0000000000 - 1161 387 TIP3 H2 -12.5293752153 6.5655146252 -10.1625855609 WZ1 396 0.0000000000 - 1162 388 TIP3 OH2 -6.1526952153 6.1560046252 -6.6268855609 WZ1 397 0.0000000000 - 1163 388 TIP3 H1 -5.2783552153 6.5444346252 -6.6564555609 WZ1 397 0.0000000000 - 1164 388 TIP3 H2 -6.2886152153 5.9407846252 -5.7041655609 WZ1 397 0.0000000000 - 1165 389 TIP3 OH2 -0.5958552153 6.1859846252 -4.9777155609 WZ1 398 0.0000000000 - 1166 389 TIP3 H1 -0.5196952153 6.2811446252 -5.9271155609 WZ1 398 0.0000000000 - 1167 389 TIP3 H2 -0.8709352153 5.2782746252 -4.8488055609 WZ1 398 0.0000000000 - 1168 390 TIP3 OH2 0.7574047847 6.2117646252 -9.2852155609 WZ1 399 0.0000000000 - 1169 390 TIP3 H1 0.0545147847 6.8266846252 -9.4950755609 WZ1 399 0.0000000000 - 1170 390 TIP3 H2 0.3125447847 5.3744346252 -9.1541255609 WZ1 399 0.0000000000 - 1171 391 TIP3 OH2 -10.0347052153 7.9432546252 -12.1941755609 WZ1 400 0.0000000000 - 1172 391 TIP3 H1 -9.5433652153 7.3134946252 -12.7216255609 WZ1 400 0.0000000000 - 1173 391 TIP3 H2 -9.4110752153 8.2391946252 -11.5310555609 WZ1 400 0.0000000000 - 1174 392 TIP3 OH2 -5.0086952153 8.2364046252 -9.7371255609 WZ1 401 0.0000000000 - 1175 392 TIP3 H1 -4.8305652153 7.5897246252 -9.0542655609 WZ1 401 0.0000000000 - 1176 392 TIP3 H2 -5.0620752153 9.0701746252 -9.2700155609 WZ1 401 0.0000000000 - 1177 393 TIP3 OH2 -10.7741552153 6.7434846252 3.0774244391 WZ1 402 0.0000000000 - 1178 393 TIP3 H1 -11.1403352153 5.9777446252 3.5198944391 WZ1 402 0.0000000000 - 1179 393 TIP3 H2 -9.8613052153 6.7725046252 3.3639344391 WZ1 402 0.0000000000 - 1180 394 TIP3 OH2 -8.8010752153 6.0939246252 4.6131344391 WZ1 403 0.0000000000 - 1181 394 TIP3 H1 -7.9027152153 5.8199446252 4.4284744391 WZ1 403 0.0000000000 - 1182 394 TIP3 H2 -9.1877652153 5.3515246252 5.0773944391 WZ1 403 0.0000000000 - 1183 395 TIP3 OH2 -0.3798452153 5.4264546252 4.7954144391 WZ1 404 0.0000000000 - 1184 395 TIP3 H1 -0.3031252153 5.0005246252 5.6491844391 WZ1 404 0.0000000000 - 1185 395 TIP3 H2 0.5138147847 5.4399246252 4.4527644391 WZ1 404 0.0000000000 - 1186 396 TIP3 OH2 6.0372947847 12.3649546252 -7.5418455609 WZ1 405 0.0000000000 - 1187 396 TIP3 H1 5.5896347847 13.2108246252 -7.5601955609 WZ1 405 0.0000000000 - 1188 396 TIP3 H2 5.4764147847 11.7853746252 -8.0573355609 WZ1 405 0.0000000000 - 1189 397 TIP3 OH2 10.8204047847 9.5686146252 -5.0565655609 WZ1 406 0.0000000000 - 1190 397 TIP3 H1 10.8635147847 10.4284646252 -5.4749355609 WZ1 406 0.0000000000 - 1191 397 TIP3 H2 10.3628147847 9.0160846252 -5.6902455609 WZ1 406 0.0000000000 - 1192 398 TIP3 OH2 7.4405547847 11.9651946252 -4.2944255609 WZ1 407 0.0000000000 - 1193 398 TIP3 H1 8.0942147847 11.4153646252 -3.8624155609 WZ1 407 0.0000000000 - 1194 398 TIP3 H2 7.4644847847 11.6910946252 -5.2112255609 WZ1 407 0.0000000000 - 1195 399 TIP3 OH2 9.6305947847 8.4864546252 -0.9824855609 WZ1 408 0.0000000000 - 1196 399 TIP3 H1 9.4117647847 9.0165146252 -1.7488855609 WZ1 408 0.0000000000 - 1197 399 TIP3 H2 8.9626847847 8.7130046252 -0.3353455609 WZ1 408 0.0000000000 - 1198 400 TIP3 OH2 9.2243247847 10.3786346252 -3.0302655609 WZ1 409 0.0000000000 - 1199 400 TIP3 H1 9.8379547847 11.0113946252 -2.6570255609 WZ1 409 0.0000000000 - 1200 400 TIP3 H2 9.7363947847 9.9061346252 -3.6865755609 WZ1 409 0.0000000000 - 1201 401 TIP3 OH2 10.9258247847 6.6954146252 -2.7523655609 WZ1 410 0.0000000000 - 1202 401 TIP3 H1 10.0641947847 6.6082346252 -3.1600755609 WZ1 410 0.0000000000 - 1203 401 TIP3 H2 10.9033947847 7.5514246252 -2.3246055609 WZ1 410 0.0000000000 - 1204 402 TIP3 OH2 11.0168347847 11.6608646252 -1.6573455609 WZ1 411 0.0000000000 - 1205 402 TIP3 H1 10.3750447847 11.6205946252 -0.9483355609 WZ1 411 0.0000000000 - 1206 402 TIP3 H2 11.0540347847 12.5873346252 -1.8950455609 WZ1 411 0.0000000000 - 1207 403 TIP3 OH2 11.0137447847 11.8818746252 -6.7453455609 WZ1 412 0.0000000000 - 1208 403 TIP3 H1 10.1210347847 11.5414846252 -6.8039655609 WZ1 412 0.0000000000 - 1209 403 TIP3 H2 11.4644047847 11.5049646252 -7.5010255609 WZ1 412 0.0000000000 - 1210 404 TIP3 OH2 8.7668847847 11.9812146252 0.2098544391 WZ1 413 0.0000000000 - 1211 404 TIP3 H1 8.7288247847 12.3813746252 1.0785644391 WZ1 413 0.0000000000 - 1212 404 TIP3 H2 8.2759947847 11.1644546252 0.3001444391 WZ1 413 0.0000000000 - 1213 405 TIP3 OH2 12.1326247847 9.3554446252 -12.9915455609 WZ1 414 0.0000000000 - 1214 405 TIP3 H1 11.7016947847 8.9104546252 -12.2618055609 WZ1 414 0.0000000000 - 1215 405 TIP3 H2 11.4144947847 9.7270746252 -13.5037955609 WZ1 414 0.0000000000 - 1216 406 TIP3 OH2 5.3749647847 9.0973946252 -5.9396755609 WZ1 415 0.0000000000 - 1217 406 TIP3 H1 6.0057347847 9.0686046252 -5.2202855609 WZ1 415 0.0000000000 - 1218 406 TIP3 H2 5.8243947847 8.6722646252 -6.6700855609 WZ1 415 0.0000000000 - 1219 407 TIP3 OH2 6.6491747847 9.8435946252 -10.5156355609 WZ1 416 0.0000000000 - 1220 407 TIP3 H1 7.1233447847 10.4345846252 -11.1005455609 WZ1 416 0.0000000000 - 1221 407 TIP3 H2 5.9318147847 10.3738846252 -10.1686255609 WZ1 416 0.0000000000 - 1222 408 TIP3 OH2 8.4236147847 10.9382546252 -6.8321755609 WZ1 417 0.0000000000 - 1223 408 TIP3 H1 7.5344147847 11.0378046252 -7.1722155609 WZ1 417 0.0000000000 - 1224 408 TIP3 H2 8.7201047847 10.0965546252 -7.1783855609 WZ1 417 0.0000000000 - 1225 409 TIP3 OH2 12.0767947847 10.9385146252 -9.1757155609 WZ1 418 0.0000000000 - 1226 409 TIP3 H1 13.0083447847 11.0675146252 -8.9974055609 WZ1 418 0.0000000000 - 1227 409 TIP3 H2 11.8618247847 11.6079446252 -9.8252455609 WZ1 418 0.0000000000 - 1228 410 TIP3 OH2 10.7508147847 12.1327346252 -11.6091055609 WZ1 419 0.0000000000 - 1229 410 TIP3 H1 10.2083247847 11.7531146252 -12.3003455609 WZ1 419 0.0000000000 - 1230 410 TIP3 H2 11.5843047847 12.3272046252 -12.0376955609 WZ1 419 0.0000000000 - 1231 411 TIP3 OH2 9.9172147847 8.2335346252 -7.3534955609 WZ1 420 0.0000000000 - 1232 411 TIP3 H1 9.6001647847 7.3310646252 -7.3889555609 WZ1 420 0.0000000000 - 1233 411 TIP3 H2 10.6986247847 8.2352746252 -7.9063355609 WZ1 420 0.0000000000 - 1234 412 TIP3 OH2 7.8528447847 9.2072646252 0.9694844391 WZ1 421 0.0000000000 - 1235 412 TIP3 H1 6.9600747847 9.5458046252 0.9018844391 WZ1 421 0.0000000000 - 1236 412 TIP3 H2 7.7541247847 8.3518746252 1.3875644391 WZ1 421 0.0000000000 - 1237 413 TIP3 OH2 11.1130347847 8.4725846252 -10.5832255609 WZ1 422 0.0000000000 - 1238 413 TIP3 H1 11.0295147847 9.3608946252 -10.2365855609 WZ1 422 0.0000000000 - 1239 413 TIP3 H2 12.0030647847 8.2072546252 -10.3515455609 WZ1 422 0.0000000000 - 1240 414 TIP3 OH2 7.6874847847 11.5641046252 -12.4068355609 WZ1 423 0.0000000000 - 1241 414 TIP3 H1 7.6427447847 12.5034146252 -12.2281355609 WZ1 423 0.0000000000 - 1242 414 TIP3 H2 6.7998047847 11.3285946252 -12.6766255609 WZ1 423 0.0000000000 - 1243 415 TIP3 OH2 8.4956847847 6.3457646252 -3.7337355609 WZ1 424 0.0000000000 - 1244 415 TIP3 H1 8.2666647847 6.4050146252 -4.6612355609 WZ1 424 0.0000000000 - 1245 415 TIP3 H2 8.0530247847 5.5543146252 -3.4273255609 WZ1 424 0.0000000000 - 1246 416 TIP3 OH2 11.4010147847 12.9181546252 1.5052944391 WZ1 425 0.0000000000 - 1247 416 TIP3 H1 10.7826247847 13.5928146252 1.7857644391 WZ1 425 0.0000000000 - 1248 416 TIP3 H2 11.7451347847 13.2395446252 0.6719144391 WZ1 425 0.0000000000 - 1249 417 TIP3 OH2 11.7403847847 10.2732346252 2.5876044391 WZ1 427 0.0000000000 - 1250 417 TIP3 H1 11.8904747847 9.5443646252 1.9855744391 WZ1 427 0.0000000000 - 1251 417 TIP3 H2 11.7426247847 11.0504046252 2.0288244391 WZ1 427 0.0000000000 - 1252 418 TIP3 OH2 12.1529547847 8.6428146252 0.0803444391 WZ1 428 0.0000000000 - 1253 418 TIP3 H1 12.6887047847 9.0944846252 -0.5717255609 WZ1 428 0.0000000000 - 1254 418 TIP3 H2 11.3009147847 8.5347946252 -0.3422455609 WZ1 428 0.0000000000 - 1255 419 TIP3 OH2 10.2190147847 11.4715846252 4.4991644391 WZ1 429 0.0000000000 - 1256 419 TIP3 H1 9.4519147847 10.9390646252 4.2889244391 WZ1 429 0.0000000000 - 1257 419 TIP3 H2 10.8979147847 11.1616246252 3.8997944391 WZ1 429 0.0000000000 - 1258 420 TIP3 OH2 12.9585047847 6.0993846252 0.5117044391 WZ1 430 0.0000000000 - 1259 420 TIP3 H1 12.8604647847 7.0457046252 0.4063244391 WZ1 430 0.0000000000 - 1260 420 TIP3 H2 12.2161247847 5.7267646252 0.0360544391 WZ1 430 0.0000000000 - 1261 421 TIP3 OH2 8.3992947847 9.3919646252 4.2036344391 WZ1 431 0.0000000000 - 1262 421 TIP3 H1 8.6110347847 8.6855746252 3.5933844391 WZ1 431 0.0000000000 - 1263 421 TIP3 H2 8.2880447847 8.9545646252 5.0477544391 WZ1 431 0.0000000000 - 1264 422 TIP3 OH2 13.1803147847 5.3931246252 3.1829844391 WZ1 432 0.0000000000 - 1265 422 TIP3 H1 13.8921547847 4.7533446252 3.1688944391 WZ1 432 0.0000000000 - 1266 422 TIP3 H2 13.0793547847 5.6599546252 2.2692944391 WZ1 432 0.0000000000 - 1267 423 TIP3 OH2 5.8451947847 10.4149646252 3.3702044391 WZ1 433 0.0000000000 - 1268 423 TIP3 H1 6.7646847847 10.2927946252 3.6065144391 WZ1 433 0.0000000000 - 1269 423 TIP3 H2 5.3956447847 9.6649346252 3.7595544391 WZ1 433 0.0000000000 - 1270 424 TIP3 OH2 7.0664447847 8.7271246252 -3.7385055609 WZ1 434 0.0000000000 - 1271 424 TIP3 H1 7.5116047847 7.9353746252 -3.4365355609 WZ1 434 0.0000000000 - 1272 424 TIP3 H2 7.5327447847 9.4436446252 -3.3079455609 WZ1 434 0.0000000000 - 1273 425 TIP3 OH2 5.3704747847 11.7264246252 -2.6694855609 WZ1 435 0.0000000000 - 1274 425 TIP3 H1 5.8624547847 11.5054746252 -3.4602855609 WZ1 435 0.0000000000 - 1275 425 TIP3 H2 5.7325647847 12.5667646252 -2.3885355609 WZ1 435 0.0000000000 - 1276 426 TIP3 OH2 5.6841247847 7.9843346252 -8.6152455609 WZ1 436 0.0000000000 - 1277 426 TIP3 H1 4.7589647847 8.1929946252 -8.7446955609 WZ1 436 0.0000000000 - 1278 426 TIP3 H2 6.1381147847 8.4684146252 -9.3050155609 WZ1 436 0.0000000000 - 1279 427 TIP3 OH2 5.6476647847 6.7222346252 -0.2709955609 WZ1 437 0.0000000000 - 1280 427 TIP3 H1 4.9827147847 6.4762646252 0.3720944391 WZ1 437 0.0000000000 - 1281 427 TIP3 H2 5.2047947847 7.3442746252 -0.8481955609 WZ1 437 0.0000000000 - 1282 428 TIP3 OH2 8.1240447847 6.2292946252 -6.4401955609 WZ1 438 0.0000000000 - 1283 428 TIP3 H1 7.3470247847 5.9947846252 -6.9476055609 WZ1 438 0.0000000000 - 1284 428 TIP3 H2 8.6544047847 5.4325046252 -6.4313955609 WZ1 438 0.0000000000 - 1285 429 TIP3 OH2 6.9603847847 6.0271046252 -10.6365855609 WZ1 439 0.0000000000 - 1286 429 TIP3 H1 7.3994547847 6.6381546252 -11.2282355609 WZ1 439 0.0000000000 - 1287 429 TIP3 H2 6.3266247847 6.5655146252 -10.1625855609 WZ1 439 0.0000000000 - 1288 430 TIP3 OH2 12.7033047847 6.1560046252 -6.6268855609 WZ1 440 0.0000000000 - 1289 430 TIP3 H1 13.5776447847 6.5444346252 -6.6564555609 WZ1 440 0.0000000000 - 1290 430 TIP3 H2 12.5673847847 5.9407846252 -5.7041655609 WZ1 440 0.0000000000 - 1291 431 TIP3 OH2 8.8212947847 7.9432546252 -12.1941755609 WZ1 441 0.0000000000 - 1292 431 TIP3 H1 9.3126347847 7.3134946252 -12.7216255609 WZ1 441 0.0000000000 - 1293 431 TIP3 H2 9.4449247847 8.2391946252 -11.5310555609 WZ1 441 0.0000000000 - 1294 432 TIP3 OH2 8.0818447847 6.7434846252 3.0774244391 WZ1 442 0.0000000000 - 1295 432 TIP3 H1 7.7156647847 5.9777446252 3.5198944391 WZ1 442 0.0000000000 - 1296 432 TIP3 H2 8.9946947847 6.7725046252 3.3639344391 WZ1 442 0.0000000000 - 1297 433 TIP3 OH2 10.0549247847 6.0939246252 4.6131344391 WZ1 443 0.0000000000 - 1298 433 TIP3 H1 10.9532847847 5.8199446252 4.4284744391 WZ1 443 0.0000000000 - 1299 433 TIP3 H2 9.6682347847 5.3515246252 5.0773944391 WZ1 443 0.0000000000 - 1300 434 TIP3 OH2 -1.6536952153 -3.4704753748 12.3745544391 WZ2 1 0.0000000000 - 1301 434 TIP3 H1 -1.5645852153 -2.5266553748 12.2422644391 WZ2 1 0.0000000000 - 1302 434 TIP3 H2 -2.2919352153 -3.7458353748 11.7164944391 WZ2 1 0.0000000000 - 1303 435 TIP3 OH2 -12.8187052153 -6.4910453748 11.3141544391 WZ2 6 0.0000000000 - 1304 435 TIP3 H1 -13.2663652153 -5.6451753748 11.2958044391 WZ2 6 0.0000000000 - 1305 435 TIP3 H2 -13.3795852153 -7.0706253748 10.7986644391 WZ2 6 0.0000000000 - 1306 436 TIP3 OH2 -12.1080952153 -4.3290853748 13.4399544391 WZ2 7 0.0000000000 - 1307 436 TIP3 H1 -11.8947452153 -5.0989253748 13.9672544391 WZ2 7 0.0000000000 - 1308 436 TIP3 H2 -11.3703352153 -4.2394153748 12.8367144391 WZ2 7 0.0000000000 - 1309 437 TIP3 OH2 -0.3133252153 -9.1568253748 12.2002644391 WZ2 13 0.0000000000 - 1310 437 TIP3 H1 0.3331047847 -9.4855053748 12.8250244391 WZ2 13 0.0000000000 - 1311 437 TIP3 H2 0.1966147847 -8.6389253748 11.5774044391 WZ2 13 0.0000000000 - 1312 438 TIP3 OH2 -1.8564252153 -0.8694353748 11.4174244391 WZ2 18 0.0000000000 - 1313 438 TIP3 H1 -2.1519152153 -1.1922053748 10.5661144391 WZ2 18 0.0000000000 - 1314 438 TIP3 H2 -2.1806452153 0.0302346252 11.4586844391 WZ2 18 0.0000000000 - 1315 439 TIP3 OH2 -12.1277452153 -1.0588853748 9.7299644391 WZ2 23 0.0000000000 - 1316 439 TIP3 H1 -12.3996552153 -0.8297853748 8.8412544391 WZ2 23 0.0000000000 - 1317 439 TIP3 H2 -12.0821752153 -0.2210053748 10.1904944391 WZ2 23 0.0000000000 - 1318 440 TIP3 OH2 -0.2506552153 2.3440546252 13.0679744391 WZ2 27 0.0000000000 - 1319 440 TIP3 H1 0.1745747847 1.6368446252 12.5829344391 WZ2 27 0.0000000000 - 1320 440 TIP3 H2 0.0663447847 3.1453246252 12.6511944391 WZ2 27 0.0000000000 - 1321 441 TIP3 OH2 0.9089947847 0.2449046252 11.5766344391 WZ2 28 0.0000000000 - 1322 441 TIP3 H1 0.6514747847 -0.4450853748 10.9652244391 WZ2 28 0.0000000000 - 1323 441 TIP3 H2 0.9800747847 -0.1979753748 12.4222244391 WZ2 28 0.0000000000 - 1324 442 TIP3 OH2 -2.9324452153 -4.2264753748 9.8265844391 WZ2 30 0.0000000000 - 1325 442 TIP3 H1 -3.6438952153 -3.6915053748 9.4746344391 WZ2 30 0.0000000000 - 1326 442 TIP3 H2 -2.2414852153 -4.1712653748 9.1664744391 WZ2 30 0.0000000000 - 1327 443 TIP3 OH2 -2.8785252153 -5.7690453748 6.8650844391 WZ2 31 0.0000000000 - 1328 443 TIP3 H1 -2.1775352153 -5.7463553748 7.5164844391 WZ2 31 0.0000000000 - 1329 443 TIP3 H2 -2.5762352153 -6.3970753748 6.2090144391 WZ2 31 0.0000000000 - 1330 444 TIP3 OH2 0.4733247847 -4.0171453748 10.7781744391 WZ2 33 0.0000000000 - 1331 444 TIP3 H1 -0.2585752153 -3.7887753748 11.3512344391 WZ2 33 0.0000000000 - 1332 444 TIP3 H2 0.9205447847 -4.7308753748 11.2329244391 WZ2 33 0.0000000000 - 1333 445 TIP3 OH2 -7.8813052153 -3.3865253748 12.6606744391 WZ2 35 0.0000000000 - 1334 445 TIP3 H1 -8.2117852153 -3.7571853748 11.8423744391 WZ2 35 0.0000000000 - 1335 445 TIP3 H2 -7.2928952153 -4.0571253748 13.0075044391 WZ2 35 0.0000000000 - 1336 446 TIP3 OH2 -0.6557252153 -4.8548553748 8.4632944391 WZ2 40 0.0000000000 - 1337 446 TIP3 H1 -0.0761752153 -4.7048253748 9.2101844391 WZ2 40 0.0000000000 - 1338 446 TIP3 H2 -0.2417252153 -4.3841153748 7.7399344391 WZ2 40 0.0000000000 - 1339 447 TIP3 OH2 -2.9292352153 1.8819946252 11.8986044391 WZ2 42 0.0000000000 - 1340 447 TIP3 H1 -2.4554752153 2.1776246252 12.6760244391 WZ2 42 0.0000000000 - 1341 447 TIP3 H2 -3.4923052153 2.6201546252 11.6655644391 WZ2 42 0.0000000000 - 1342 448 TIP3 OH2 3.0431147847 -13.1048153748 8.2762644391 WZ2 44 0.0000000000 - 1343 448 TIP3 H1 2.1431847847 -12.9659153748 8.5713244391 WZ2 44 0.0000000000 - 1344 448 TIP3 H2 3.2949547847 -12.2733553748 7.8744344391 WZ2 44 0.0000000000 - 1345 449 TIP3 OH2 -8.8910352153 -4.3170953748 10.2499544391 WZ2 45 0.0000000000 - 1346 449 TIP3 H1 -9.1829052153 -3.5489253748 9.7590844391 WZ2 45 0.0000000000 - 1347 449 TIP3 H2 -9.5655152153 -4.9764753748 10.0870944391 WZ2 45 0.0000000000 - 1348 450 TIP3 OH2 4.2322547847 1.2614246252 6.6526544391 WZ2 46 0.0000000000 - 1349 450 TIP3 H1 4.3056047847 2.2004446252 6.8231844391 WZ2 46 0.0000000000 - 1350 450 TIP3 H2 5.1377647847 0.9562846252 6.5963844391 WZ2 46 0.0000000000 - 1351 451 TIP3 OH2 -3.4569252153 4.8384646252 10.3135244391 WZ2 51 0.0000000000 - 1352 451 TIP3 H1 -3.5323252153 4.7171846252 9.3670444391 WZ2 51 0.0000000000 - 1353 451 TIP3 H2 -3.4240552153 5.7877346252 10.4319844391 WZ2 51 0.0000000000 - 1354 452 TIP3 OH2 -9.8035452153 3.6271646252 12.0944244391 WZ2 52 0.0000000000 - 1355 452 TIP3 H1 -9.6515052153 3.2792046252 12.9730744391 WZ2 52 0.0000000000 - 1356 452 TIP3 H2 -10.6545052153 3.2708946252 11.8391444391 WZ2 52 0.0000000000 - 1357 453 TIP3 OH2 -0.3553252153 3.9924846252 7.3157644391 WZ2 53 0.0000000000 - 1358 453 TIP3 H1 0.0195147847 3.2480946252 6.8450244391 WZ2 53 0.0000000000 - 1359 453 TIP3 H2 -0.3509552153 3.7225446252 8.2340944391 WZ2 53 0.0000000000 - 1360 454 TIP3 OH2 -0.6865152153 3.9181946252 10.0649844391 WZ2 54 0.0000000000 - 1361 454 TIP3 H1 -1.6215352153 4.0183846252 10.2436844391 WZ2 54 0.0000000000 - 1362 454 TIP3 H2 -0.4063252153 3.2087946252 10.6433044391 WZ2 54 0.0000000000 - 1363 455 TIP3 OH2 0.8215847847 -3.8220253748 6.0930844391 WZ2 60 0.0000000000 - 1364 455 TIP3 H1 0.8636647847 -4.0446353748 5.1630844391 WZ2 60 0.0000000000 - 1365 455 TIP3 H2 1.6707947847 -3.4233153748 6.2830744391 WZ2 60 0.0000000000 - 1366 456 TIP3 OH2 -3.6056652153 -9.9462053748 6.7634144391 WZ2 61 0.0000000000 - 1367 456 TIP3 H1 -3.8591852153 -9.9270453748 7.6862244391 WZ2 61 0.0000000000 - 1368 456 TIP3 H2 -3.8624552153 -10.8176653748 6.4620344391 WZ2 61 0.0000000000 - 1369 457 TIP3 OH2 -7.8422552153 -6.9741253748 12.1106544391 WZ2 63 0.0000000000 - 1370 457 TIP3 H1 -8.7349652153 -7.3145153748 12.0520344391 WZ2 63 0.0000000000 - 1371 457 TIP3 H2 -7.3915952153 -7.3510353748 11.3549744391 WZ2 63 0.0000000000 - 1372 458 TIP3 OH2 -2.3067052153 -6.5580953748 10.9277344391 WZ2 64 0.0000000000 - 1373 458 TIP3 H1 -2.7156752153 -5.7432353748 10.6362144391 WZ2 64 0.0000000000 - 1374 458 TIP3 H2 -1.5860852153 -6.6980853748 10.3134444391 WZ2 64 0.0000000000 - 1375 459 TIP3 OH2 -6.7233752153 -9.5005553748 5.8644544391 WZ2 68 0.0000000000 - 1376 459 TIP3 H1 -7.1543052153 -9.9455453748 6.5941944391 WZ2 68 0.0000000000 - 1377 459 TIP3 H2 -7.4415052153 -9.1289253748 5.3522044391 WZ2 68 0.0000000000 - 1378 460 TIP3 OH2 -13.4810352153 -9.7586053748 12.9163244391 WZ2 69 0.0000000000 - 1379 460 TIP3 H1 -12.8502652153 -9.7873953748 13.6357144391 WZ2 69 0.0000000000 - 1380 460 TIP3 H2 -13.0316052153 -10.1837353748 12.1859144391 WZ2 69 0.0000000000 - 1381 461 TIP3 OH2 -12.2068252153 -9.0124053748 8.3403644391 WZ2 70 0.0000000000 - 1382 461 TIP3 H1 -11.7326552153 -8.4214153748 7.7554544391 WZ2 70 0.0000000000 - 1383 461 TIP3 H2 -12.9241852153 -8.4821153748 8.6873744391 WZ2 70 0.0000000000 - 1384 462 TIP3 OH2 -10.4323852153 -7.9177453748 12.0238244391 WZ2 73 0.0000000000 - 1385 462 TIP3 H1 -11.3215852153 -7.8181953748 11.6837844391 WZ2 73 0.0000000000 - 1386 462 TIP3 H2 -10.1358952153 -8.7594453748 11.6776144391 WZ2 73 0.0000000000 - 1387 463 TIP3 OH2 -6.7792052153 -7.9174853748 9.6802844391 WZ2 74 0.0000000000 - 1388 463 TIP3 H1 -5.8476552153 -7.7884853748 9.8585944391 WZ2 74 0.0000000000 - 1389 463 TIP3 H2 -6.9941752153 -7.2480553748 9.0307544391 WZ2 74 0.0000000000 - 1390 464 TIP3 OH2 -8.1051852153 -6.7232653748 7.2468944391 WZ2 76 0.0000000000 - 1391 464 TIP3 H1 -8.6476752153 -7.1028853748 6.5556544391 WZ2 76 0.0000000000 - 1392 464 TIP3 H2 -7.2716952153 -6.5287953748 6.8183044391 WZ2 76 0.0000000000 - 1393 465 TIP3 OH2 -8.9387852153 -10.6224653748 11.5025044391 WZ2 80 0.0000000000 - 1394 465 TIP3 H1 -9.2558352153 -11.5249353748 11.4670444391 WZ2 80 0.0000000000 - 1395 465 TIP3 H2 -8.1573752153 -10.6207253748 10.9496644391 WZ2 80 0.0000000000 - 1396 466 TIP3 OH2 -4.7699052153 -2.1576953748 9.1827044391 WZ2 82 0.0000000000 - 1397 466 TIP3 H1 -5.5148052153 -2.6651653748 8.8604944391 WZ2 82 0.0000000000 - 1398 466 TIP3 H2 -4.9041852153 -2.1088953748 10.1291844391 WZ2 82 0.0000000000 - 1399 467 TIP3 OH2 -0.8722252153 -9.3437053748 7.3819644391 WZ2 84 0.0000000000 - 1400 467 TIP3 H1 -1.8108052153 -9.2321453748 7.2308444391 WZ2 84 0.0000000000 - 1401 467 TIP3 H2 -0.5750152153 -8.4870153748 7.6885344391 WZ2 84 0.0000000000 - 1402 468 TIP3 OH2 -0.1538752153 -7.4764353748 9.0427044391 WZ2 86 0.0000000000 - 1403 468 TIP3 H1 0.7380247847 -7.6139353748 9.3618244391 WZ2 86 0.0000000000 - 1404 468 TIP3 H2 -0.0975152153 -6.6858253748 8.5060544391 WZ2 86 0.0000000000 - 1405 469 TIP3 OH2 -2.6444952153 -0.6992653748 8.2081644391 WZ2 88 0.0000000000 - 1406 469 TIP3 H1 -2.9396552153 0.1275246252 8.5896444391 WZ2 88 0.0000000000 - 1407 469 TIP3 H2 -3.3474952153 -1.3185753748 8.4043044391 WZ2 88 0.0000000000 - 1408 470 TIP3 OH2 4.7309947847 -7.2670253748 8.7373744391 WZ2 92 0.0000000000 - 1409 470 TIP3 H1 4.1766247847 -7.6632253748 8.0651244391 WZ2 92 0.0000000000 - 1410 470 TIP3 H2 4.8313547847 -6.3565053748 8.4597044391 WZ2 92 0.0000000000 - 1411 471 TIP3 OH2 3.0261647847 1.5190146252 9.2025844391 WZ2 94 0.0000000000 - 1412 471 TIP3 H1 2.6532747847 0.6933946252 9.5116444391 WZ2 94 0.0000000000 - 1413 471 TIP3 H2 3.3035147847 1.3359546252 8.3049244391 WZ2 94 0.0000000000 - 1414 472 TIP3 OH2 -7.2701352153 0.6551246252 12.3566444391 WZ2 96 0.0000000000 - 1415 472 TIP3 H1 -6.7429152153 1.4285646252 12.1565244391 WZ2 96 0.0000000000 - 1416 472 TIP3 H2 -8.1502852153 0.8800446252 12.0550444391 WZ2 96 0.0000000000 - 1417 473 TIP3 OH2 -11.5153652153 -4.4824653748 6.9438844391 WZ2 97 0.0000000000 - 1418 473 TIP3 H1 -10.8993752153 -3.8557453748 7.3233644391 WZ2 97 0.0000000000 - 1419 473 TIP3 H2 -12.3771052153 -4.1664853748 7.2155344391 WZ2 97 0.0000000000 - 1420 474 TIP3 OH2 -5.8429052153 -1.6818853748 11.9330744391 WZ2 98 0.0000000000 - 1421 474 TIP3 H1 -6.0839052153 -0.7564453748 11.9746044391 WZ2 98 0.0000000000 - 1422 474 TIP3 H2 -6.5835452153 -2.1407553748 12.3294644391 WZ2 98 0.0000000000 - 1423 475 TIP3 OH2 -7.1598252153 3.3398746252 11.4782944391 WZ2 100 0.0000000000 - 1424 475 TIP3 H1 -8.1097752153 3.4456146252 11.5296244391 WZ2 100 0.0000000000 - 1425 475 TIP3 H2 -6.8080152153 4.1606146252 11.8230444391 WZ2 100 0.0000000000 - 1426 476 TIP3 OH2 0.4187247847 -0.5044053748 7.0226444391 WZ2 102 0.0000000000 - 1427 476 TIP3 H1 0.7720347847 -0.8844253748 7.8269944391 WZ2 102 0.0000000000 - 1428 476 TIP3 H2 -0.5299252153 -0.5979253748 7.1095744391 WZ2 102 0.0000000000 - 1429 477 TIP3 OH2 4.9221647847 3.9748446252 7.2236644391 WZ2 104 0.0000000000 - 1430 477 TIP3 H1 5.6659547847 4.5608946252 7.0838244391 WZ2 104 0.0000000000 - 1431 477 TIP3 H2 4.2279747847 4.5434246252 7.5569044391 WZ2 104 0.0000000000 - 1432 478 TIP3 OH2 1.2846547847 -1.8322053748 9.2494344391 WZ2 106 0.0000000000 - 1433 478 TIP3 H1 1.0074147847 -2.5602753748 9.8055444391 WZ2 106 0.0000000000 - 1434 478 TIP3 H2 2.2119547847 -1.7130053748 9.4546944391 WZ2 106 0.0000000000 - 1435 479 TIP3 OH2 -5.4904952153 0.6072046252 5.4696444391 WZ2 108 0.0000000000 - 1436 479 TIP3 H1 -5.2515152153 -0.1409853748 4.9225344391 WZ2 108 0.0000000000 - 1437 479 TIP3 H2 -5.7593652153 0.2193746252 6.3024244391 WZ2 108 0.0000000000 - 1438 480 TIP3 OH2 -6.5534352153 0.1775846252 7.9259044391 WZ2 109 0.0000000000 - 1439 480 TIP3 H1 -6.4066352153 -0.3424353748 8.7159944391 WZ2 109 0.0000000000 - 1440 480 TIP3 H2 -6.5562652153 1.0843446252 8.2324944391 WZ2 109 0.0000000000 - 1441 481 TIP3 OH2 -10.1003252153 -2.5700853748 8.4364444391 WZ2 110 0.0000000000 - 1442 481 TIP3 H1 -10.7863952153 -2.2178353748 9.0034144391 WZ2 110 0.0000000000 - 1443 481 TIP3 H2 -9.5775352153 -1.8071253748 8.1898744391 WZ2 110 0.0000000000 - 1444 482 TIP3 OH2 -1.4843252153 -10.2555353748 9.8125744391 WZ2 112 0.0000000000 - 1445 482 TIP3 H1 -1.2644952153 -9.7839953748 9.0091144391 WZ2 112 0.0000000000 - 1446 482 TIP3 H2 -0.9259252153 -9.8612753748 10.4826344391 WZ2 112 0.0000000000 - 1447 483 TIP3 OH2 -3.8157152153 1.8749446252 8.6753244391 WZ2 113 0.0000000000 - 1448 483 TIP3 H1 -4.6321052153 2.3719146252 8.7277544391 WZ2 113 0.0000000000 - 1449 483 TIP3 H2 -3.2860852153 2.3502946252 8.0352044391 WZ2 113 0.0000000000 - 1450 484 TIP3 OH2 -4.2843352153 -8.5276553748 10.6474144391 WZ2 114 0.0000000000 - 1451 484 TIP3 H1 -3.4720752153 -8.0233353748 10.6935844391 WZ2 114 0.0000000000 - 1452 484 TIP3 H2 -4.5290352153 -8.6726853748 11.5613744391 WZ2 114 0.0000000000 - 1453 485 TIP3 OH2 -3.4006652153 -11.4463553748 11.5855244391 WZ2 116 0.0000000000 - 1454 485 TIP3 H1 -3.7473152153 -10.8292953748 12.2299544391 WZ2 116 0.0000000000 - 1455 485 TIP3 H2 -2.7419752153 -10.9457853748 11.1040744391 WZ2 116 0.0000000000 - 1456 486 TIP3 OH2 -6.4774052153 2.9186646252 8.6570144391 WZ2 117 0.0000000000 - 1457 486 TIP3 H1 -6.3165352153 3.7184146252 8.1562744391 WZ2 117 0.0000000000 - 1458 486 TIP3 H2 -6.6746252153 3.2252646252 9.5420744391 WZ2 117 0.0000000000 - 1459 487 TIP3 OH2 -7.7429652153 -10.3834153748 8.2727744391 WZ2 118 0.0000000000 - 1460 487 TIP3 H1 -7.8264852153 -9.4951053748 8.6194144391 WZ2 118 0.0000000000 - 1461 487 TIP3 H2 -6.8529352153 -10.6487453748 8.5044544391 WZ2 118 0.0000000000 - 1462 488 TIP3 OH2 -9.4844352153 0.0438046252 7.3332244391 WZ2 121 0.0000000000 - 1463 488 TIP3 H1 -8.8922852153 0.7432846252 7.6094644391 WZ2 121 0.0000000000 - 1464 488 TIP3 H2 -9.0251352153 -0.3892453748 6.6136844391 WZ2 121 0.0000000000 - 1465 489 TIP3 OH2 -11.1685152153 -7.2918953748 6.4491644391 WZ2 122 0.0000000000 - 1466 489 TIP3 H1 -11.2132552153 -6.3525853748 6.6278644391 WZ2 122 0.0000000000 - 1467 489 TIP3 H2 -12.0561952153 -7.5274053748 6.1793744391 WZ2 122 0.0000000000 - 1468 490 TIP3 OH2 -11.4299852153 1.4304746252 11.2828444391 WZ2 125 0.0000000000 - 1469 490 TIP3 H1 -12.2621252153 1.9027446252 11.3099844391 WZ2 125 0.0000000000 - 1470 490 TIP3 H2 -10.8841552153 1.9402346252 10.6841544391 WZ2 125 0.0000000000 - 1471 491 TIP3 OH2 -3.4523152153 2.4703446252 5.6082444391 WZ2 128 0.0000000000 - 1472 491 TIP3 H1 -4.0962152153 1.8392046252 5.9296144391 WZ2 128 0.0000000000 - 1473 491 TIP3 H2 -2.6904852153 1.9391446252 5.3765944391 WZ2 128 0.0000000000 - 1474 492 TIP3 OH2 1.1519747847 2.2873346252 5.8420444391 WZ2 130 0.0000000000 - 1475 492 TIP3 H1 1.4350147847 1.4928546252 6.2947344391 WZ2 130 0.0000000000 - 1476 492 TIP3 H2 1.8917647847 2.5204346252 5.2811544391 WZ2 130 0.0000000000 - 1477 493 TIP3 OH2 -7.8932952153 -1.8031753748 5.6995344391 WZ2 132 0.0000000000 - 1478 493 TIP3 H1 -7.8288852153 -2.5972153748 6.2301744391 WZ2 132 0.0000000000 - 1479 493 TIP3 H2 -7.2403752153 -1.9218953748 5.0097344391 WZ2 132 0.0000000000 - 1480 494 TIP3 OH2 -2.5409552153 -0.7560053748 5.4353344391 WZ2 134 0.0000000000 - 1481 494 TIP3 H1 -2.8095452153 -0.5757953748 6.3362244391 WZ2 134 0.0000000000 - 1482 494 TIP3 H2 -2.7473952153 -1.6813853748 5.3039144391 WZ2 134 0.0000000000 - 1483 495 TIP3 OH2 -6.7439152153 -3.8305553748 8.0053344391 WZ2 137 0.0000000000 - 1484 495 TIP3 H1 -7.2037152153 -4.3147253748 8.6911844391 WZ2 137 0.0000000000 - 1485 495 TIP3 H2 -6.4890452153 -4.4990153748 7.3693844391 WZ2 137 0.0000000000 - 1486 496 TIP3 OH2 -5.6728752153 -5.5873753748 6.2676544391 WZ2 139 0.0000000000 - 1487 496 TIP3 H1 -5.8533752153 -5.7422553748 5.3404844391 WZ2 139 0.0000000000 - 1488 496 TIP3 H2 -4.7228252153 -5.4795053748 6.3124444391 WZ2 139 0.0000000000 - 1489 497 TIP3 OH2 3.7169547847 -3.2329553748 5.7134644391 WZ2 141 0.0000000000 - 1490 497 TIP3 H1 3.4434347847 -3.6574053748 4.9002944391 WZ2 141 0.0000000000 - 1491 497 TIP3 H2 3.7563647847 -2.3015053748 5.4965044391 WZ2 141 0.0000000000 - 1492 498 TIP3 OH2 -5.7757052153 5.1029946252 7.2690144391 WZ2 155 0.0000000000 - 1493 498 TIP3 H1 -4.8426352153 5.2608646252 7.4128544391 WZ2 155 0.0000000000 - 1494 498 TIP3 H2 -6.0398252153 5.7782946252 6.6441644391 WZ2 155 0.0000000000 - 1495 499 TIP3 OH2 -12.2072152153 -0.2606253748 6.7518244391 WZ2 156 0.0000000000 - 1496 499 TIP3 H1 -11.2932952153 -0.1817353748 7.0252144391 WZ2 156 0.0000000000 - 1497 499 TIP3 H2 -12.1999052153 -0.9476653748 6.0853844391 WZ2 156 0.0000000000 - 1498 500 TIP3 OH2 4.1752347847 -2.3641453748 9.6885044391 WZ2 162 0.0000000000 - 1499 500 TIP3 H1 5.0253747847 -1.9430553748 9.8156644391 WZ2 162 0.0000000000 - 1500 500 TIP3 H2 4.1807447847 -3.1041353748 10.2956444391 WZ2 162 0.0000000000 - 1501 501 TIP3 OH2 4.5697947847 -4.3104053748 11.5120744391 WZ2 163 0.0000000000 - 1502 501 TIP3 H1 3.8432547847 -4.7901453748 11.9098344391 WZ2 163 0.0000000000 - 1503 501 TIP3 H2 5.1511247847 -4.1049353748 12.2442344391 WZ2 163 0.0000000000 - 1504 502 TIP3 OH2 4.8381047847 -4.4095553748 7.9032044391 WZ2 166 0.0000000000 - 1505 502 TIP3 H1 4.3162147847 -4.0531453748 7.1842944391 WZ2 166 0.0000000000 - 1506 502 TIP3 H2 4.8050247847 -3.7347753748 8.5812944391 WZ2 166 0.0000000000 - 1507 503 TIP3 OH2 3.1870047847 -7.1699953748 6.4539144391 WZ2 167 0.0000000000 - 1508 503 TIP3 H1 3.2834447847 -6.5032953748 5.7738844391 WZ2 167 0.0000000000 - 1509 503 TIP3 H2 3.0469647847 -7.9853653748 5.9724644391 WZ2 167 0.0000000000 - 1510 504 TIP3 OH2 2.3564747847 -5.7897553748 12.0749444391 WZ2 168 0.0000000000 - 1511 504 TIP3 H1 2.2063547847 -6.7348953748 12.0547244391 WZ2 168 0.0000000000 - 1512 504 TIP3 H2 2.0029247847 -5.5086153748 12.9188544391 WZ2 168 0.0000000000 - 1513 505 TIP3 OH2 2.4343847847 -9.7620153748 5.5714644391 WZ2 172 0.0000000000 - 1514 505 TIP3 H1 3.0449647847 -10.1333353748 6.2082844391 WZ2 172 0.0000000000 - 1515 505 TIP3 H2 1.5975347847 -10.1833253748 5.7674644391 WZ2 172 0.0000000000 - 1516 506 TIP3 OH2 2.0669547847 -8.2071753748 10.5374544391 WZ2 173 0.0000000000 - 1517 506 TIP3 H1 2.3466647847 -9.1141353748 10.6616244391 WZ2 173 0.0000000000 - 1518 506 TIP3 H2 2.8261247847 -7.7730253748 10.1483744391 WZ2 173 0.0000000000 - 1519 507 TIP3 OH2 2.6804347847 -10.9442453748 10.5856544391 WZ2 178 0.0000000000 - 1520 507 TIP3 H1 2.8629347847 -11.3930953748 11.4111544391 WZ2 178 0.0000000000 - 1521 507 TIP3 H2 2.0807247847 -11.5288053748 10.1221144391 WZ2 178 0.0000000000 - 1522 508 TIP3 OH2 4.5470547847 -10.8764353748 7.1136844391 WZ2 182 0.0000000000 - 1523 508 TIP3 H1 4.9593147847 -11.5978653748 6.6384844391 WZ2 182 0.0000000000 - 1524 508 TIP3 H2 5.2287047847 -10.2069753748 7.1721144391 WZ2 182 0.0000000000 - 1525 509 TIP3 OH2 -13.1718752153 -10.8716653748 10.2407544391 WZ2 183 0.0000000000 - 1526 509 TIP3 H1 -14.0970352153 -10.6630053748 10.1113044391 WZ2 183 0.0000000000 - 1527 509 TIP3 H2 -12.7178852153 -10.3875853748 9.5509844391 WZ2 183 0.0000000000 - 1528 510 TIP3 OH2 1.5988447847 4.1125046252 12.1864944391 WZ2 184 0.0000000000 - 1529 510 TIP3 H1 2.2511347847 3.7647146252 11.5784044391 WZ2 184 0.0000000000 - 1530 510 TIP3 H2 2.1092247847 4.6008246252 12.8324644391 WZ2 184 0.0000000000 - 1531 511 TIP3 OH2 3.8110547847 -12.0144653748 13.0396144391 WZ2 201 0.0000000000 - 1532 511 TIP3 H1 4.4228047847 -12.5288953748 12.5129744391 WZ2 201 0.0000000000 - 1533 511 TIP3 H2 4.1933947847 -11.1372553748 13.0630544391 WZ2 201 0.0000000000 - 1534 512 TIP3 OH2 -10.7319552153 -12.6267053748 12.4158044391 WZ2 202 0.0000000000 - 1535 512 TIP3 H1 -11.5089752153 -12.8612153748 11.9083944391 WZ2 202 0.0000000000 - 1536 512 TIP3 H2 -10.2015952153 -13.4234953748 12.4246044391 WZ2 202 0.0000000000 - 1537 513 TIP3 OH2 -11.8956152153 -12.8288953748 8.2194144391 WZ2 203 0.0000000000 - 1538 513 TIP3 H1 -11.4565452153 -12.2178453748 7.6277644391 WZ2 203 0.0000000000 - 1539 513 TIP3 H2 -12.5293752153 -12.2904853748 8.6934144391 WZ2 203 0.0000000000 - 1540 514 TIP3 OH2 -6.1526952153 -12.6999953748 12.2291144391 WZ2 204 0.0000000000 - 1541 514 TIP3 H1 -5.2783552153 -12.3115653748 12.1995444391 WZ2 204 0.0000000000 - 1542 514 TIP3 H2 -6.2886152153 -12.9152153748 13.1518344391 WZ2 204 0.0000000000 - 1543 515 TIP3 OH2 0.7574047847 -12.6442353748 9.5707844391 WZ2 206 0.0000000000 - 1544 515 TIP3 H1 0.0545147847 -12.0293153748 9.3609244391 WZ2 206 0.0000000000 - 1545 515 TIP3 H2 0.3125447847 -13.4815653748 9.7018744391 WZ2 206 0.0000000000 - 1546 516 TIP3 OH2 -11.9946652153 3.1193246252 9.1169244391 WZ2 207 0.0000000000 - 1547 516 TIP3 H1 -12.6796752153 3.0812146252 8.4494344391 WZ2 207 0.0000000000 - 1548 516 TIP3 H2 -11.9909452153 4.0320846252 9.4051344391 WZ2 207 0.0000000000 - 1549 517 TIP3 OH2 -10.0347052153 -10.9127453748 6.6618244391 WZ2 208 0.0000000000 - 1550 517 TIP3 H1 -9.5433652153 -11.5425053748 6.1343744391 WZ2 208 0.0000000000 - 1551 517 TIP3 H2 -9.4110752153 -10.6168053748 7.3249444391 WZ2 208 0.0000000000 - 1552 518 TIP3 OH2 -5.0086952153 -10.6195953748 9.1188744391 WZ2 209 0.0000000000 - 1553 518 TIP3 H1 -4.8305652153 -11.2662753748 9.8017344391 WZ2 209 0.0000000000 - 1554 518 TIP3 H2 -5.0620752153 -9.7858253748 9.5859844391 WZ2 209 0.0000000000 - 1555 519 TIP3 OH2 -3.1303152153 4.3288146252 7.5145444391 WZ2 210 0.0000000000 - 1556 519 TIP3 H1 -2.2642952153 4.6955546252 7.3363644391 WZ2 210 0.0000000000 - 1557 519 TIP3 H2 -3.3770352153 3.8896146252 6.7006244391 WZ2 210 0.0000000000 - 1558 520 TIP3 OH2 3.5786447847 3.8918446252 10.1936544391 WZ2 211 0.0000000000 - 1559 520 TIP3 H1 3.3843547847 3.1440546252 9.6286144391 WZ2 211 0.0000000000 - 1560 520 TIP3 H2 3.5396547847 4.6498546252 9.6104444391 WZ2 211 0.0000000000 - 1561 521 TIP3 OH2 -10.1765452153 4.0394046252 6.1421344391 WZ2 214 0.0000000000 - 1562 521 TIP3 H1 -10.4440852153 4.3256946252 7.0154444391 WZ2 214 0.0000000000 - 1563 521 TIP3 H2 -9.4052852153 3.4933246252 6.2943844391 WZ2 214 0.0000000000 - 1564 522 TIP3 OH2 6.0372947847 -6.4910453748 11.3141544391 WZ2 219 0.0000000000 - 1565 522 TIP3 H1 5.5896347847 -5.6451753748 11.2958044391 WZ2 219 0.0000000000 - 1566 522 TIP3 H2 5.4764147847 -7.0706253748 10.7986644391 WZ2 219 0.0000000000 - 1567 523 TIP3 OH2 6.7479047847 -4.3290853748 13.4399544391 WZ2 220 0.0000000000 - 1568 523 TIP3 H1 6.9612547847 -5.0989253748 13.9672544391 WZ2 220 0.0000000000 - 1569 523 TIP3 H2 7.4856647847 -4.2394153748 12.8367144391 WZ2 220 0.0000000000 - 1570 524 TIP3 OH2 6.7282547847 -1.0588853748 9.7299644391 WZ2 228 0.0000000000 - 1571 524 TIP3 H1 6.4563447847 -0.8297853748 8.8412544391 WZ2 228 0.0000000000 - 1572 524 TIP3 H2 6.7738247847 -0.2210053748 10.1904944391 WZ2 228 0.0000000000 - 1573 525 TIP3 OH2 10.9746947847 -3.3865253748 12.6606744391 WZ2 229 0.0000000000 - 1574 525 TIP3 H1 10.6442147847 -3.7571853748 11.8423744391 WZ2 229 0.0000000000 - 1575 525 TIP3 H2 11.5631047847 -4.0571253748 13.0075044391 WZ2 229 0.0000000000 - 1576 526 TIP3 OH2 9.9649647847 -4.3170953748 10.2499544391 WZ2 235 0.0000000000 - 1577 526 TIP3 H1 9.6730947847 -3.5489253748 9.7590844391 WZ2 235 0.0000000000 - 1578 526 TIP3 H2 9.2904847847 -4.9764753748 10.0870944391 WZ2 235 0.0000000000 - 1579 527 TIP3 OH2 9.0524547847 3.6271646252 12.0944244391 WZ2 238 0.0000000000 - 1580 527 TIP3 H1 9.2044947847 3.2792046252 12.9730744391 WZ2 238 0.0000000000 - 1581 527 TIP3 H2 8.2014947847 3.2708946252 11.8391444391 WZ2 238 0.0000000000 - 1582 528 TIP3 OH2 11.0137447847 -6.9741253748 12.1106544391 WZ2 242 0.0000000000 - 1583 528 TIP3 H1 10.1210347847 -7.3145153748 12.0520344391 WZ2 242 0.0000000000 - 1584 528 TIP3 H2 11.4644047847 -7.3510353748 11.3549744391 WZ2 242 0.0000000000 - 1585 529 TIP3 OH2 12.1326247847 -9.5005553748 5.8644544391 WZ2 244 0.0000000000 - 1586 529 TIP3 H1 11.7016947847 -9.9455453748 6.5941944391 WZ2 244 0.0000000000 - 1587 529 TIP3 H2 11.4144947847 -9.1289253748 5.3522044391 WZ2 244 0.0000000000 - 1588 530 TIP3 OH2 5.3749647847 -9.7586053748 12.9163244391 WZ2 245 0.0000000000 - 1589 530 TIP3 H1 6.0057347847 -9.7873953748 13.6357144391 WZ2 245 0.0000000000 - 1590 530 TIP3 H2 5.8243947847 -10.1837353748 12.1859144391 WZ2 245 0.0000000000 - 1591 531 TIP3 OH2 6.6491747847 -9.0124053748 8.3403644391 WZ2 246 0.0000000000 - 1592 531 TIP3 H1 7.1233447847 -8.4214153748 7.7554544391 WZ2 246 0.0000000000 - 1593 531 TIP3 H2 5.9318147847 -8.4821153748 8.6873744391 WZ2 246 0.0000000000 - 1594 532 TIP3 OH2 8.4236147847 -7.9177453748 12.0238244391 WZ2 247 0.0000000000 - 1595 532 TIP3 H1 7.5344147847 -7.8181953748 11.6837844391 WZ2 247 0.0000000000 - 1596 532 TIP3 H2 8.7201047847 -8.7594453748 11.6776144391 WZ2 247 0.0000000000 - 1597 533 TIP3 OH2 12.0767947847 -7.9174853748 9.6802844391 WZ2 248 0.0000000000 - 1598 533 TIP3 H1 13.0083447847 -7.7884853748 9.8585944391 WZ2 248 0.0000000000 - 1599 533 TIP3 H2 11.8618247847 -7.2480553748 9.0307544391 WZ2 248 0.0000000000 - 1600 534 TIP3 OH2 10.7508147847 -6.7232653748 7.2468944391 WZ2 249 0.0000000000 - 1601 534 TIP3 H1 10.2083247847 -7.1028853748 6.5556544391 WZ2 249 0.0000000000 - 1602 534 TIP3 H2 11.5843047847 -6.5287953748 6.8183044391 WZ2 249 0.0000000000 - 1603 535 TIP3 OH2 9.9172147847 -10.6224653748 11.5025044391 WZ2 251 0.0000000000 - 1604 535 TIP3 H1 9.6001647847 -11.5249353748 11.4670444391 WZ2 251 0.0000000000 - 1605 535 TIP3 H2 10.6986247847 -10.6207253748 10.9496644391 WZ2 251 0.0000000000 - 1606 536 TIP3 OH2 11.5858647847 0.6551246252 12.3566444391 WZ2 255 0.0000000000 - 1607 536 TIP3 H1 12.1130847847 1.4285646252 12.1565244391 WZ2 255 0.0000000000 - 1608 536 TIP3 H2 10.7057147847 0.8800446252 12.0550444391 WZ2 255 0.0000000000 - 1609 537 TIP3 OH2 7.3406347847 -4.4824653748 6.9438844391 WZ2 256 0.0000000000 - 1610 537 TIP3 H1 7.9566247847 -3.8557453748 7.3233644391 WZ2 256 0.0000000000 - 1611 537 TIP3 H2 6.4788947847 -4.1664853748 7.2155344391 WZ2 256 0.0000000000 - 1612 538 TIP3 OH2 13.0130947847 -1.6818853748 11.9330744391 WZ2 257 0.0000000000 - 1613 538 TIP3 H1 12.7720947847 -0.7564453748 11.9746044391 WZ2 257 0.0000000000 - 1614 538 TIP3 H2 12.2724547847 -2.1407553748 12.3294644391 WZ2 257 0.0000000000 - 1615 539 TIP3 OH2 11.6961747847 3.3398746252 11.4782944391 WZ2 258 0.0000000000 - 1616 539 TIP3 H1 10.7462247847 3.4456146252 11.5296244391 WZ2 258 0.0000000000 - 1617 539 TIP3 H2 12.0479847847 4.1606146252 11.8230444391 WZ2 258 0.0000000000 - 1618 540 TIP3 OH2 13.3655047847 0.6072046252 5.4696444391 WZ2 261 0.0000000000 - 1619 540 TIP3 H1 13.6044847847 -0.1409853748 4.9225344391 WZ2 261 0.0000000000 - 1620 540 TIP3 H2 13.0966347847 0.2193746252 6.3024244391 WZ2 261 0.0000000000 - 1621 541 TIP3 OH2 12.3025647847 0.1775846252 7.9259044391 WZ2 262 0.0000000000 - 1622 541 TIP3 H1 12.4493647847 -0.3424353748 8.7159944391 WZ2 262 0.0000000000 - 1623 541 TIP3 H2 12.2997347847 1.0843446252 8.2324944391 WZ2 262 0.0000000000 - 1624 542 TIP3 OH2 8.7556747847 -2.5700853748 8.4364444391 WZ2 263 0.0000000000 - 1625 542 TIP3 H1 8.0696047847 -2.2178353748 9.0034144391 WZ2 263 0.0000000000 - 1626 542 TIP3 H2 9.2784647847 -1.8071253748 8.1898744391 WZ2 263 0.0000000000 - 1627 543 TIP3 OH2 12.3785947847 2.9186646252 8.6570144391 WZ2 264 0.0000000000 - 1628 543 TIP3 H1 12.5394647847 3.7184146252 8.1562744391 WZ2 264 0.0000000000 - 1629 543 TIP3 H2 12.1813747847 3.2252646252 9.5420744391 WZ2 264 0.0000000000 - 1630 544 TIP3 OH2 11.1130347847 -10.3834153748 8.2727744391 WZ2 265 0.0000000000 - 1631 544 TIP3 H1 11.0295147847 -9.4951053748 8.6194144391 WZ2 265 0.0000000000 - 1632 544 TIP3 H2 12.0030647847 -10.6487453748 8.5044544391 WZ2 265 0.0000000000 - 1633 545 TIP3 OH2 9.3715647847 0.0438046252 7.3332244391 WZ2 266 0.0000000000 - 1634 545 TIP3 H1 9.9637147847 0.7432846252 7.6094644391 WZ2 266 0.0000000000 - 1635 545 TIP3 H2 9.8308647847 -0.3892453748 6.6136844391 WZ2 266 0.0000000000 - 1636 546 TIP3 OH2 7.6874847847 -7.2918953748 6.4491644391 WZ2 267 0.0000000000 - 1637 546 TIP3 H1 7.6427447847 -6.3525853748 6.6278644391 WZ2 267 0.0000000000 - 1638 546 TIP3 H2 6.7998047847 -7.5274053748 6.1793744391 WZ2 267 0.0000000000 - 1639 547 TIP3 OH2 7.4260147847 1.4304746252 11.2828444391 WZ2 269 0.0000000000 - 1640 547 TIP3 H1 6.5938747847 1.9027446252 11.3099844391 WZ2 269 0.0000000000 - 1641 547 TIP3 H2 7.9718447847 1.9402346252 10.6841544391 WZ2 269 0.0000000000 - 1642 548 TIP3 OH2 10.9627047847 -1.8031753748 5.6995344391 WZ2 273 0.0000000000 - 1643 548 TIP3 H1 11.0271147847 -2.5972153748 6.2301744391 WZ2 273 0.0000000000 - 1644 548 TIP3 H2 11.6156247847 -1.9218953748 5.0097344391 WZ2 273 0.0000000000 - 1645 549 TIP3 OH2 12.1120847847 -3.8305553748 8.0053344391 WZ2 276 0.0000000000 - 1646 549 TIP3 H1 11.6522847847 -4.3147253748 8.6911844391 WZ2 276 0.0000000000 - 1647 549 TIP3 H2 12.3669547847 -4.4990153748 7.3693844391 WZ2 276 0.0000000000 - 1648 550 TIP3 OH2 13.0802947847 5.1029946252 7.2690144391 WZ2 285 0.0000000000 - 1649 550 TIP3 H1 14.0133647847 5.2608646252 7.4128544391 WZ2 285 0.0000000000 - 1650 550 TIP3 H2 12.8161747847 5.7782946252 6.6441644391 WZ2 285 0.0000000000 - 1651 551 TIP3 OH2 6.6487847847 -0.2606253748 6.7518244391 WZ2 286 0.0000000000 - 1652 551 TIP3 H1 7.5627047847 -0.1817353748 7.0252144391 WZ2 286 0.0000000000 - 1653 551 TIP3 H2 6.6560947847 -0.9476653748 6.0853844391 WZ2 286 0.0000000000 - 1654 552 TIP3 OH2 5.2978447847 5.1322246252 11.8292144391 WZ2 287 0.0000000000 - 1655 552 TIP3 H1 4.6505547847 4.6703946252 11.2963344391 WZ2 287 0.0000000000 - 1656 552 TIP3 H2 5.6523047847 4.4605546252 12.4118344391 WZ2 287 0.0000000000 - 1657 553 TIP3 OH2 5.6841247847 -10.8716653748 10.2407544391 WZ2 293 0.0000000000 - 1658 553 TIP3 H1 4.7589647847 -10.6630053748 10.1113044391 WZ2 293 0.0000000000 - 1659 553 TIP3 H2 6.1381147847 -10.3875853748 9.5509844391 WZ2 293 0.0000000000 - 1660 554 TIP3 OH2 8.1240447847 -12.6267053748 12.4158044391 WZ2 302 0.0000000000 - 1661 554 TIP3 H1 7.3470247847 -12.8612153748 11.9083944391 WZ2 302 0.0000000000 - 1662 554 TIP3 H2 8.6544047847 -13.4234953748 12.4246044391 WZ2 302 0.0000000000 - 1663 555 TIP3 OH2 6.9603847847 -12.8288953748 8.2194144391 WZ2 303 0.0000000000 - 1664 555 TIP3 H1 7.3994547847 -12.2178453748 7.6277644391 WZ2 303 0.0000000000 - 1665 555 TIP3 H2 6.3266247847 -12.2904853748 8.6934144391 WZ2 303 0.0000000000 - 1666 556 TIP3 OH2 12.7033047847 -12.6999953748 12.2291144391 WZ2 304 0.0000000000 - 1667 556 TIP3 H1 13.5776447847 -12.3115653748 12.1995444391 WZ2 304 0.0000000000 - 1668 556 TIP3 H2 12.5673847847 -12.9152153748 13.1518344391 WZ2 304 0.0000000000 - 1669 557 TIP3 OH2 6.8613347847 3.1193246252 9.1169244391 WZ2 305 0.0000000000 - 1670 557 TIP3 H1 6.1763247847 3.0812146252 8.4494344391 WZ2 305 0.0000000000 - 1671 557 TIP3 H2 6.8650547847 4.0320846252 9.4051344391 WZ2 305 0.0000000000 - 1672 558 TIP3 OH2 8.8212947847 -10.9127453748 6.6618244391 WZ2 306 0.0000000000 - 1673 558 TIP3 H1 9.3126347847 -11.5425053748 6.1343744391 WZ2 306 0.0000000000 - 1674 558 TIP3 H2 9.4449247847 -10.6168053748 7.3249444391 WZ2 306 0.0000000000 - 1675 559 TIP3 OH2 8.6794547847 4.0394046252 6.1421344391 WZ2 309 0.0000000000 - 1676 559 TIP3 H1 8.4119147847 4.3256946252 7.0154444391 WZ2 309 0.0000000000 - 1677 559 TIP3 H2 9.4507147847 3.4933246252 6.2943844391 WZ2 309 0.0000000000 - 1678 560 TIP3 OH2 -12.8187052153 12.3649546252 11.3141544391 WZ2 310 0.0000000000 - 1679 560 TIP3 H1 -13.2663652153 13.2108246252 11.2958044391 WZ2 310 0.0000000000 - 1680 560 TIP3 H2 -13.3795852153 11.7853746252 10.7986644391 WZ2 310 0.0000000000 - 1681 561 TIP3 OH2 -0.3133252153 9.6991746252 12.2002644391 WZ2 314 0.0000000000 - 1682 561 TIP3 H1 0.3331047847 9.3704946252 12.8250244391 WZ2 314 0.0000000000 - 1683 561 TIP3 H2 0.1966147847 10.2170746252 11.5774044391 WZ2 314 0.0000000000 - 1684 562 TIP3 OH2 -2.8785252153 13.0869546252 6.8650844391 WZ2 322 0.0000000000 - 1685 562 TIP3 H1 -2.1775352153 13.1096446252 7.5164844391 WZ2 322 0.0000000000 - 1686 562 TIP3 H2 -2.5762352153 12.4589246252 6.2090144391 WZ2 322 0.0000000000 - 1687 563 TIP3 OH2 3.0431147847 5.7511846252 8.2762644391 WZ2 324 0.0000000000 - 1688 563 TIP3 H1 2.1431847847 5.8900846252 8.5713244391 WZ2 324 0.0000000000 - 1689 563 TIP3 H2 3.2949547847 6.5826446252 7.8744344391 WZ2 324 0.0000000000 - 1690 564 TIP3 OH2 -3.6056652153 8.9097946252 6.7634144391 WZ2 329 0.0000000000 - 1691 564 TIP3 H1 -3.8591852153 8.9289546252 7.6862244391 WZ2 329 0.0000000000 - 1692 564 TIP3 H2 -3.8624552153 8.0383346252 6.4620344391 WZ2 329 0.0000000000 - 1693 565 TIP3 OH2 -7.8422552153 11.8818746252 12.1106544391 WZ2 331 0.0000000000 - 1694 565 TIP3 H1 -8.7349652153 11.5414846252 12.0520344391 WZ2 331 0.0000000000 - 1695 565 TIP3 H2 -7.3915952153 11.5049646252 11.3549744391 WZ2 331 0.0000000000 - 1696 566 TIP3 OH2 -2.3067052153 12.2979046252 10.9277344391 WZ2 332 0.0000000000 - 1697 566 TIP3 H1 -2.7156752153 13.1127646252 10.6362144391 WZ2 332 0.0000000000 - 1698 566 TIP3 H2 -1.5860852153 12.1579146252 10.3134444391 WZ2 332 0.0000000000 - 1699 567 TIP3 OH2 -6.7233752153 9.3554446252 5.8644544391 WZ2 336 0.0000000000 - 1700 567 TIP3 H1 -7.1543052153 8.9104546252 6.5941944391 WZ2 336 0.0000000000 - 1701 567 TIP3 H2 -7.4415052153 9.7270746252 5.3522044391 WZ2 336 0.0000000000 - 1702 568 TIP3 OH2 -13.4810352153 9.0973946252 12.9163244391 WZ2 337 0.0000000000 - 1703 568 TIP3 H1 -12.8502652153 9.0686046252 13.6357144391 WZ2 337 0.0000000000 - 1704 568 TIP3 H2 -13.0316052153 8.6722646252 12.1859144391 WZ2 337 0.0000000000 - 1705 569 TIP3 OH2 -12.2068252153 9.8435946252 8.3403644391 WZ2 338 0.0000000000 - 1706 569 TIP3 H1 -11.7326552153 10.4345846252 7.7554544391 WZ2 338 0.0000000000 - 1707 569 TIP3 H2 -12.9241852153 10.3738846252 8.6873744391 WZ2 338 0.0000000000 - 1708 570 TIP3 OH2 -10.4323852153 10.9382546252 12.0238244391 WZ2 341 0.0000000000 - 1709 570 TIP3 H1 -11.3215852153 11.0378046252 11.6837844391 WZ2 341 0.0000000000 - 1710 570 TIP3 H2 -10.1358952153 10.0965546252 11.6776144391 WZ2 341 0.0000000000 - 1711 571 TIP3 OH2 -6.7792052153 10.9385146252 9.6802844391 WZ2 342 0.0000000000 - 1712 571 TIP3 H1 -5.8476552153 11.0675146252 9.8585944391 WZ2 342 0.0000000000 - 1713 571 TIP3 H2 -6.9941752153 11.6079446252 9.0307544391 WZ2 342 0.0000000000 - 1714 572 TIP3 OH2 -8.1051852153 12.1327346252 7.2468944391 WZ2 344 0.0000000000 - 1715 572 TIP3 H1 -8.6476752153 11.7531146252 6.5556544391 WZ2 344 0.0000000000 - 1716 572 TIP3 H2 -7.2716952153 12.3272046252 6.8183044391 WZ2 344 0.0000000000 - 1717 573 TIP3 OH2 -8.9387852153 8.2335346252 11.5025044391 WZ2 346 0.0000000000 - 1718 573 TIP3 H1 -9.2558352153 7.3310646252 11.4670444391 WZ2 346 0.0000000000 - 1719 573 TIP3 H2 -8.1573752153 8.2352746252 10.9496644391 WZ2 346 0.0000000000 - 1720 574 TIP3 OH2 -0.8722252153 9.5122946252 7.3819644391 WZ2 348 0.0000000000 - 1721 574 TIP3 H1 -1.8108052153 9.6238546252 7.2308444391 WZ2 348 0.0000000000 - 1722 574 TIP3 H2 -0.5750152153 10.3689846252 7.6885344391 WZ2 348 0.0000000000 - 1723 575 TIP3 OH2 -0.1538752153 11.3795646252 9.0427044391 WZ2 349 0.0000000000 - 1724 575 TIP3 H1 0.7380247847 11.2420646252 9.3618244391 WZ2 349 0.0000000000 - 1725 575 TIP3 H2 -0.0975152153 12.1701746252 8.5060544391 WZ2 349 0.0000000000 - 1726 576 TIP3 OH2 4.7309947847 11.5889746252 8.7373744391 WZ2 350 0.0000000000 - 1727 576 TIP3 H1 4.1766247847 11.1927746252 8.0651244391 WZ2 350 0.0000000000 - 1728 576 TIP3 H2 4.8313547847 12.4994946252 8.4597044391 WZ2 350 0.0000000000 - 1729 577 TIP3 OH2 -1.4843252153 8.6004646252 9.8125744391 WZ2 353 0.0000000000 - 1730 577 TIP3 H1 -1.2644952153 9.0720046252 9.0091144391 WZ2 353 0.0000000000 - 1731 577 TIP3 H2 -0.9259252153 8.9947246252 10.4826344391 WZ2 353 0.0000000000 - 1732 578 TIP3 OH2 -4.2843352153 10.3283446252 10.6474144391 WZ2 354 0.0000000000 - 1733 578 TIP3 H1 -3.4720752153 10.8326646252 10.6935844391 WZ2 354 0.0000000000 - 1734 578 TIP3 H2 -4.5290352153 10.1833146252 11.5613744391 WZ2 354 0.0000000000 - 1735 579 TIP3 OH2 -3.4006652153 7.4096446252 11.5855244391 WZ2 356 0.0000000000 - 1736 579 TIP3 H1 -3.7473152153 8.0267046252 12.2299544391 WZ2 356 0.0000000000 - 1737 579 TIP3 H2 -2.7419752153 7.9102146252 11.1040744391 WZ2 356 0.0000000000 - 1738 580 TIP3 OH2 -7.7429652153 8.4725846252 8.2727744391 WZ2 357 0.0000000000 - 1739 580 TIP3 H1 -7.8264852153 9.3608946252 8.6194144391 WZ2 357 0.0000000000 - 1740 580 TIP3 H2 -6.8529352153 8.2072546252 8.5044544391 WZ2 357 0.0000000000 - 1741 581 TIP3 OH2 -11.1685152153 11.5641046252 6.4491644391 WZ2 360 0.0000000000 - 1742 581 TIP3 H1 -11.2132552153 12.5034146252 6.6278644391 WZ2 360 0.0000000000 - 1743 581 TIP3 H2 -12.0561952153 11.3285946252 6.1793744391 WZ2 360 0.0000000000 - 1744 582 TIP3 OH2 -5.6728752153 13.2686246252 6.2676544391 WZ2 363 0.0000000000 - 1745 582 TIP3 H1 -5.8533752153 13.1137446252 5.3404844391 WZ2 363 0.0000000000 - 1746 582 TIP3 H2 -4.7228252153 13.3764946252 6.3124444391 WZ2 363 0.0000000000 - 1747 583 TIP3 OH2 3.1870047847 11.6860046252 6.4539144391 WZ2 375 0.0000000000 - 1748 583 TIP3 H1 3.2834447847 12.3527046252 5.7738844391 WZ2 375 0.0000000000 - 1749 583 TIP3 H2 3.0469647847 10.8706346252 5.9724644391 WZ2 375 0.0000000000 - 1750 584 TIP3 OH2 2.3564747847 13.0662446252 12.0749444391 WZ2 376 0.0000000000 - 1751 584 TIP3 H1 2.2063547847 12.1211046252 12.0547244391 WZ2 376 0.0000000000 - 1752 584 TIP3 H2 2.0029247847 13.3473846252 12.9188544391 WZ2 376 0.0000000000 - 1753 585 TIP3 OH2 2.4343847847 9.0939846252 5.5714644391 WZ2 378 0.0000000000 - 1754 585 TIP3 H1 3.0449647847 8.7226646252 6.2082844391 WZ2 378 0.0000000000 - 1755 585 TIP3 H2 1.5975347847 8.6726746252 5.7674644391 WZ2 378 0.0000000000 - 1756 586 TIP3 OH2 2.0669547847 10.6488246252 10.5374544391 WZ2 379 0.0000000000 - 1757 586 TIP3 H1 2.3466647847 9.7418646252 10.6616244391 WZ2 379 0.0000000000 - 1758 586 TIP3 H2 2.8261247847 11.0829746252 10.1483744391 WZ2 379 0.0000000000 - 1759 587 TIP3 OH2 2.6804347847 7.9117546252 10.5856544391 WZ2 384 0.0000000000 - 1760 587 TIP3 H1 2.8629347847 7.4629046252 11.4111544391 WZ2 384 0.0000000000 - 1761 587 TIP3 H2 2.0807247847 7.3271946252 10.1221144391 WZ2 384 0.0000000000 - 1762 588 TIP3 OH2 4.5470547847 7.9795646252 7.1136844391 WZ2 388 0.0000000000 - 1763 588 TIP3 H1 4.9593147847 7.2581346252 6.6384844391 WZ2 388 0.0000000000 - 1764 588 TIP3 H2 5.2287047847 8.6490246252 7.1721144391 WZ2 388 0.0000000000 - 1765 589 TIP3 OH2 -13.1718752153 7.9843346252 10.2407544391 WZ2 389 0.0000000000 - 1766 589 TIP3 H1 -14.0970352153 8.1929946252 10.1113044391 WZ2 389 0.0000000000 - 1767 589 TIP3 H2 -12.7178852153 8.4684146252 9.5509844391 WZ2 389 0.0000000000 - 1768 590 TIP3 OH2 3.8110547847 6.8415346252 13.0396144391 WZ2 394 0.0000000000 - 1769 590 TIP3 H1 4.4228047847 6.3271046252 12.5129744391 WZ2 394 0.0000000000 - 1770 590 TIP3 H2 4.1933947847 7.7187446252 13.0630544391 WZ2 394 0.0000000000 - 1771 591 TIP3 OH2 -10.7319552153 6.2292946252 12.4158044391 WZ2 395 0.0000000000 - 1772 591 TIP3 H1 -11.5089752153 5.9947846252 11.9083944391 WZ2 395 0.0000000000 - 1773 591 TIP3 H2 -10.2015952153 5.4325046252 12.4246044391 WZ2 395 0.0000000000 - 1774 592 TIP3 OH2 -11.8956152153 6.0271046252 8.2194144391 WZ2 396 0.0000000000 - 1775 592 TIP3 H1 -11.4565452153 6.6381546252 7.6277644391 WZ2 396 0.0000000000 - 1776 592 TIP3 H2 -12.5293752153 6.5655146252 8.6934144391 WZ2 396 0.0000000000 - 1777 593 TIP3 OH2 -6.1526952153 6.1560046252 12.2291144391 WZ2 397 0.0000000000 - 1778 593 TIP3 H1 -5.2783552153 6.5444346252 12.1995444391 WZ2 397 0.0000000000 - 1779 593 TIP3 H2 -6.2886152153 5.9407846252 13.1518344391 WZ2 397 0.0000000000 - 1780 594 TIP3 OH2 0.7574047847 6.2117646252 9.5707844391 WZ2 399 0.0000000000 - 1781 594 TIP3 H1 0.0545147847 6.8266846252 9.3609244391 WZ2 399 0.0000000000 - 1782 594 TIP3 H2 0.3125447847 5.3744346252 9.7018744391 WZ2 399 0.0000000000 - 1783 595 TIP3 OH2 -10.0347052153 7.9432546252 6.6618244391 WZ2 400 0.0000000000 - 1784 595 TIP3 H1 -9.5433652153 7.3134946252 6.1343744391 WZ2 400 0.0000000000 - 1785 595 TIP3 H2 -9.4110752153 8.2391946252 7.3249444391 WZ2 400 0.0000000000 - 1786 596 TIP3 OH2 -5.0086952153 8.2364046252 9.1188744391 WZ2 401 0.0000000000 - 1787 596 TIP3 H1 -4.8305652153 7.5897246252 9.8017344391 WZ2 401 0.0000000000 - 1788 596 TIP3 H2 -5.0620752153 9.0701746252 9.5859844391 WZ2 401 0.0000000000 - 1789 597 TIP3 OH2 6.0372947847 12.3649546252 11.3141544391 WZ2 405 0.0000000000 - 1790 597 TIP3 H1 5.5896347847 13.2108246252 11.2958044391 WZ2 405 0.0000000000 - 1791 597 TIP3 H2 5.4764147847 11.7853746252 10.7986644391 WZ2 405 0.0000000000 - 1792 598 TIP3 OH2 11.0137447847 11.8818746252 12.1106544391 WZ2 412 0.0000000000 - 1793 598 TIP3 H1 10.1210347847 11.5414846252 12.0520344391 WZ2 412 0.0000000000 - 1794 598 TIP3 H2 11.4644047847 11.5049646252 11.3549744391 WZ2 412 0.0000000000 - 1795 599 TIP3 OH2 12.1326247847 9.3554446252 5.8644544391 WZ2 414 0.0000000000 - 1796 599 TIP3 H1 11.7016947847 8.9104546252 6.5941944391 WZ2 414 0.0000000000 - 1797 599 TIP3 H2 11.4144947847 9.7270746252 5.3522044391 WZ2 414 0.0000000000 - 1798 600 TIP3 OH2 5.3749647847 9.0973946252 12.9163244391 WZ2 415 0.0000000000 - 1799 600 TIP3 H1 6.0057347847 9.0686046252 13.6357144391 WZ2 415 0.0000000000 - 1800 600 TIP3 H2 5.8243947847 8.6722646252 12.1859144391 WZ2 415 0.0000000000 - 1801 601 TIP3 OH2 6.6491747847 9.8435946252 8.3403644391 WZ2 416 0.0000000000 - 1802 601 TIP3 H1 7.1233447847 10.4345846252 7.7554544391 WZ2 416 0.0000000000 - 1803 601 TIP3 H2 5.9318147847 10.3738846252 8.6873744391 WZ2 416 0.0000000000 - 1804 602 TIP3 OH2 8.4236147847 10.9382546252 12.0238244391 WZ2 417 0.0000000000 - 1805 602 TIP3 H1 7.5344147847 11.0378046252 11.6837844391 WZ2 417 0.0000000000 - 1806 602 TIP3 H2 8.7201047847 10.0965546252 11.6776144391 WZ2 417 0.0000000000 - 1807 603 TIP3 OH2 12.0767947847 10.9385146252 9.6802844391 WZ2 418 0.0000000000 - 1808 603 TIP3 H1 13.0083447847 11.0675146252 9.8585944391 WZ2 418 0.0000000000 - 1809 603 TIP3 H2 11.8618247847 11.6079446252 9.0307544391 WZ2 418 0.0000000000 - 1810 604 TIP3 OH2 10.7508147847 12.1327346252 7.2468944391 WZ2 419 0.0000000000 - 1811 604 TIP3 H1 10.2083247847 11.7531146252 6.5556544391 WZ2 419 0.0000000000 - 1812 604 TIP3 H2 11.5843047847 12.3272046252 6.8183044391 WZ2 419 0.0000000000 - 1813 605 TIP3 OH2 9.9172147847 8.2335346252 11.5025044391 WZ2 420 0.0000000000 - 1814 605 TIP3 H1 9.6001647847 7.3310646252 11.4670444391 WZ2 420 0.0000000000 - 1815 605 TIP3 H2 10.6986247847 8.2352746252 10.9496644391 WZ2 420 0.0000000000 - 1816 606 TIP3 OH2 11.1130347847 8.4725846252 8.2727744391 WZ2 422 0.0000000000 - 1817 606 TIP3 H1 11.0295147847 9.3608946252 8.6194144391 WZ2 422 0.0000000000 - 1818 606 TIP3 H2 12.0030647847 8.2072546252 8.5044544391 WZ2 422 0.0000000000 - 1819 607 TIP3 OH2 7.6874847847 11.5641046252 6.4491644391 WZ2 423 0.0000000000 - 1820 607 TIP3 H1 7.6427447847 12.5034146252 6.6278644391 WZ2 423 0.0000000000 - 1821 607 TIP3 H2 6.7998047847 11.3285946252 6.1793744391 WZ2 423 0.0000000000 - 1822 608 TIP3 OH2 5.6841247847 7.9843346252 10.2407544391 WZ2 436 0.0000000000 - 1823 608 TIP3 H1 4.7589647847 8.1929946252 10.1113044391 WZ2 436 0.0000000000 - 1824 608 TIP3 H2 6.1381147847 8.4684146252 9.5509844391 WZ2 436 0.0000000000 - 1825 609 TIP3 OH2 8.1240447847 6.2292946252 12.4158044391 WZ2 438 0.0000000000 - 1826 609 TIP3 H1 7.3470247847 5.9947846252 11.9083944391 WZ2 438 0.0000000000 - 1827 609 TIP3 H2 8.6544047847 5.4325046252 12.4246044391 WZ2 438 0.0000000000 - 1828 610 TIP3 OH2 6.9603847847 6.0271046252 8.2194144391 WZ2 439 0.0000000000 - 1829 610 TIP3 H1 7.3994547847 6.6381546252 7.6277644391 WZ2 439 0.0000000000 - 1830 610 TIP3 H2 6.3266247847 6.5655146252 8.6934144391 WZ2 439 0.0000000000 - 1831 611 TIP3 OH2 12.7033047847 6.1560046252 12.2291144391 WZ2 440 0.0000000000 - 1832 611 TIP3 H1 13.5776447847 6.5444346252 12.1995444391 WZ2 440 0.0000000000 - 1833 611 TIP3 H2 12.5673847847 5.9407846252 13.1518344391 WZ2 440 0.0000000000 - 1834 612 TIP3 OH2 8.8212947847 7.9432546252 6.6618244391 WZ2 441 0.0000000000 - 1835 612 TIP3 H1 9.3126347847 7.3134946252 6.1343744391 WZ2 441 0.0000000000 - 1836 612 TIP3 H2 9.4449247847 8.2391946252 7.3249444391 WZ2 441 0.0000000000 diff --git a/data/benz/waterbox/step2.1_waterbox.inp b/data/benz/waterbox/step2.1_waterbox.inp deleted file mode 100644 index b9ae7cc6..00000000 --- a/data/benz/waterbox/step2.1_waterbox.inp +++ /dev/null @@ -1,202 +0,0 @@ -* GENERATED BY CHARMM-GUI (http://www.charmm-gui.org) v3.2.2 on Apr, 13. 2021. JOBID=1830487955 -* GENERATES WATER BOX -* - -DIMENS CHSIZE 5000000 MAXRES 3000000 - -! Read topology and parameter files -stream toppar.str - -! Read PSF and Coordinates -open read unit 10 card name step1_pdbreader.psf -read psf unit 10 card - -open read unit 10 card name step1_pdbreader.crd -read coor unit 10 card - -! determine the molecular extent -coor orient -coor stat sele all end - -calc Xinit = int ( ( ?Xmax - ?Xmin ) + 2 * 10 ) + 1 -calc Yinit = int ( ( ?Ymax - ?Ymin ) + 2 * 10 ) + 1 -calc Zinit = int ( ( ?Zmax - ?Zmin ) + 2 * 10 ) + 1 -calc Lbox = @Xinit -if Yinit .gt. @Lbox calc Lbox = @Yinit -if Zinit .gt. @Lbox calc Lbox = @Zinit - -calc Xinit = @Lbox -calc Yinit = @Lbox -calc Zinit = @Lbox -calc Rinit = @Lbox / 2.0 -calc xcen = 0.0 -calc ycen = 0.0 -calc zcen = 0.0 - -delete atom sele all end - -! parameters for water box & image (crystal) - -calc BoxSizeX = @Xinit -calc BoxSizeY = @Yinit -calc BoxSizeZ = @Zinit - -set XTLtype = ORTHorhombic -if BoxSizeX .eq. @BoxSizeY if BoxSizeX .ne. @BoxSizeZ set XTLtype = TETRagonal -if BoxSizeX .eq. @BoxSizeY if BoxSizeX .eq. @BoxSizeZ set XTLtype = CUBIc -set A = @BoxSizeX -set B = @BoxSizeY -set C = @BoxSizeZ -set Alpha = 90.0 -set Beta = 90.0 -set Gamma = 90.0 - -! a pre-equilibrated water cubic box with L=18.8560 -set L 18.8560 - -! number of boxes along XYZ-directions -calc Xnum = int(@BoxSizeX/@L) + 1 -calc Ynum = int(@BoxSizeY/@L) + 1 -calc Znum = int(@BoxSizeZ/@L) + 1 - -! base unit of water box -read sequence TIP3 216 -generate W000 setup noangle nodihedral - -open read unit 10 card name toppar/tip216.crd -read coor unit 10 card -close unit 10 - - -coor stat sele type OH2 end -calc Lhalf = @L / 2.0 -coor trans xdir 1.0 dist @Lhalf -coor trans ydir 1.0 dist @Lhalf -coor trans zdir 1.0 dist @Lhalf -coor stat sele type OH2 end - -! planar water box unit (XY) - -set J2 1 -label DO_2 - set J1 1 - label DO_1 - - calc wsegid = ( @J2 - 1 ) * @Xnum + @J1 - - read sequence TIP3 216 - generate W@wsegid setup noangle nodihedral - - coor duplicate select segid W000 end select segid W@wsegid end - - calc X = @L * ( @J1 - 1 ) ! mult X by @J1 - calc Y = @L * ( @J2 - 1 ) ! mult Y by @J2 - - coor trans xdir @X ydir @Y select segid W@wsegid end - - incr J1 by 1 - if J1 le @Xnum goto DO_1 -incr J2 by 1 -if J2 le @Ynum goto DO_2 - -define junk sele .byres. ( ( type OH2 ) .and. - - ( prop X .gt. @BoxSizeX .or. - - prop Y .gt. @BoxSizeY ) ) end -if ?nsel .gt. 0 delete atoms sele junk end - -define solv sele .byres. type OH2 end -if ?nsel .eq. 0 stop ! ABNORMAL TERMINATION: Too small box size - -delete atom sele segid W000 end - -open write unit 10 card name water_tmp.crd -write coor unit 10 card - -delete atom sele all end - -! generate water box by stacking planar water boxes along Z - -set J3 1 -label DO_3 - - open read card unit 10 name water_tmp.crd - read sequence coor card unit 10 - generate Wz@J3 setup warn noangle nodihedral - - open read unit 10 card name water_tmp.crd - read coor unit 10 card append - - calc Z = @L * ( @J3 - 1 ) ! mult Y by @J3 - coor trans zdir @Z select segid Wz@J3 end - -incr J3 by 1 -if J3 le @Znum goto DO_3 - -define junk sele .byres. ( ( type OH2 ) .and. - - ( prop Z .gt. @BoxSizeZ ) ) end -if ?nsel .gt. 0 delete atoms sele junk end - -coor stat sele type OH2 end -coor orient norotation -coor stat sele type OH2 end - -! -!Shaping the box -! - -COOR CONVERT ALIGNED SYMMETRIC @A @B @C @alpha @beta @gamma -coor copy comp - -CRYSTAL DEFINE @XTLtype @A @B @C @alpha @beta @gamma -CRYSTAL BUILD NOPER 0 CUTOFF 2.0 - -!Image centering by residue -IMAGE BYRESID XCEN @xcen YCEN @ycen ZCEN @zcen - -nbond ctonnb 2.0 ctofnb 3.0 cutnb 3.0 cutim 3.0 wmin 0.001 -CRYSTAL FREE - -coor diff comp -define junk sele .byres. ( ( prop Xcomp .ne. 0 ) .or. - - ( prop Ycomp .ne. 0 ) .or. - - ( prop Zcomp .ne. 0 ) ) end -if ?nsel .gt. 0 delete atoms sele junk end - -COOR CONVERT SYMMETRIC ALIGNED @A @B @C @alpha @beta @gamma - - -coor stat sele type OH2 end -set nwater ?nsel - -open write unit 10 card name step2.1_waterbox.crd -write coor unit 10 card -* Equilibrated water -* - -open write card unit 2 name step2.1_waterbox.pdb -write coor pdb unit 2 -* Equilibrated water -* - -open write unit 90 card name step2.1_waterbox.str -write title unit 90 -* read sequence TIP3 @nwater -* generate SOLV setup noangle nodihedral -* - -open write unit 90 card name step2.1_waterbox.prm -write title unit 90 -* set BoxType = rect -* set XTLtype = @XTLtype -* set A = @A -* set B = @B -* set C = @C -* set Alpha = @Alpha -* set Beta = @Beta -* set Gamma = @Gamma -* set xcen = @xcen -* set ycen = @ycen -* set zcen = @zcen -* - -stop diff --git a/data/benz/waterbox/step2.1_waterbox.out b/data/benz/waterbox/step2.1_waterbox.out deleted file mode 100644 index 2590e5cd..00000000 --- a/data/benz/waterbox/step2.1_waterbox.out +++ /dev/null @@ -1,4442 +0,0 @@ -1 - Chemistry at HARvard Macromolecular Mechanics - (CHARMM) - Developmental Version 45a2 February 15, 2020 - Revision unknown - Copyright(c) 1984-2020 President and Fellows of Harvard College - All Rights Reserved - Current operating system: Linux-3.10.0-1127.19.1.el7.x86_64(x86_64) - Compiler version: Intel 1800.1 - Created on 4/13/21 at 5:09:16 by user: apache - - Maximum number of ATOMS: 360720, and RESidues: 120240 - RDTITL> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. JOBID=1830487955 - RDTITL> * GENERATES WATER BOX - RDTITL> * - - CHARMM> - - CHARMM> DIMENS CHSIZE 5000000 MAXRES 3000000 -Size Original New -MAXA 360720 5000000 -MAXB 360720 5000000 -MAXT 721440 10000000 -MAXP 1082160 15000000 -MAXIMP 180360 2500000 -MAXNB 90180 1250000 -MAXPAD 360720 5000000 -MAXRES 120240 3000000 -MAXSEG 45090 625000 -MAXATC 1400 -MAXCB 3000 -MAXCT 50000 -MAXCP 20000 -MAXCI 1200 -MAXCH 6400 -MAXCN 502503 -MAXCRT 120240 1666666 - - CHARMM> - - CHARMM> ! Read topology and parameter files - CHARMM> stream toppar.str - VOPEN> Attempting to open::toppar.str:: - OPNLGU> Unit 99 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar.str - - INPUT STREAM SWITCHING TO UNIT 99 - RDTITL> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. JOBID=1830487955 - RDTITL> * STREAM FILE FOR TOPOLOGY AND PARAMETER READING - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! protein topology and parameter - CHARMM> open read card unit 10 name toppar/top_all36_prot.rtf - VOPEN> Attempting to open::toppar/top_all36_prot.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_prot.rtf - - CHARMM> read rtf card unit 10 - MAINIO> Residue topology file being read from unit 10. - TITLE> *>>>>>>>>CHARMM36 ALL-HYDROGEN TOPOLOGY FILE FOR PROTEINS <<<<<< - TITLE> *>>>>> INCLUDES PHI, PSI CROSS TERM MAP (CMAP) CORRECTION <<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>>> MAY 2011 <<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - TITLE> * PARAMETER SET DISCUSSION FORUM - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36m_prot.prm - VOPEN> Attempting to open::toppar/par_all36m_prot.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36m_prot.prm - - CHARMM> read para card unit 20 flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> *>>>> CHARMM36 ALL-HYDROGEN PARAMETER FILE FOR PROTEINS <<<<<<<<<< - TITLE> *>>>>> INCLUDES PHI, PSI CROSS TERM MAP (CMAP) CORRECTION <<<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>>> JAN. 2016 <<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - TITLE> * PARAMETER SET DISCUSSION FORUM - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! nucleic acids - CHARMM> open read card unit 10 name toppar/top_all36_na.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_na.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_na.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * \\\\ CHARMM36 ALL-HYDROGEN NUCLEIC ACID TOPOLOGY FILE //// - TITLE> * ALEXANDER D. MACKERELL JR. AND COWORKERS - TITLE> * APRIL 2011 - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - TITLE> * PARAMETER SET DISCUSSION FORUM - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_na.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_na.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_na.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * \\\\ CHARMM36 ALL-HYDROGEN NUCLEIC ACID PARAMETER FILE //// - TITLE> * ALEXANDER D. MACKERELL JR. AND COWORKERS - TITLE> * APRIL 2011 - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG PARAMETER - TITLE> * SET DISCUSSION FORUM - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! carbohydrates - CHARMM> open read card unit 10 name toppar/top_all36_carb.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_carb.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_carb.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * $ID: TOP_ALLXX_SUGAR.INP,V 1.106 2014/08/19 19:07:43 ALEX EXP $ - TITLE> *>>>>>>>>>>>> ALL-HYDROGEN TOPOLOGIES USED IN THE <<<<<<<<<<<<<<<< - TITLE> *>>>>> DEVELOPMENT OF THE CHARMM CARBOHYDRATE FORCE FIELD<<<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>> JUNE 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> *>>>>>>>> DIRECT COMMENTS TO ALEXANDER D. MACKERELL JR. <<<<<<<<<< - TITLE> *>>>>>>>>>> VIA THE CHARMM WEB SITE: WWW.CHARMM.ORG <<<<<<<<<<<<<< - TITLE> *>>>>>>>>>>>>>>> PARAMETER SET DISCUSSION FORUM <<<<<<<<<<<<<<<<<< - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_carb.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_carb.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_carb.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * $ID: PAR_ALLXX_SUGAR.INP,V 1.132 2014/08/19 19:03:21 ALEX EXP $ - TITLE> *>>>>>>>>>>>> ALL-HYDROGEN PARAMETERS USED IN THE <<<<<<<<<<<<<<<< - TITLE> *>>>>> DEVELOPMENT OF THE CHARMM CARBOHYDRATE FORCE FIELD<<<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>> JUNE 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> *>>>>>>>> DIRECT COMMENTS TO ALEXANDER D. MACKERELL JR. <<<<<<<<<< - TITLE> *>>>>>>>>>> VIA THE CHARMM WEB SITE: WWW.CHARMM.ORG <<<<<<<<<<<<<< - TITLE> *>>>>>>>>>>>>>>> PARAMETER SET DISCUSSION FORUM <<<<<<<<<<<<<<<<<< - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! lipids - CHARMM> open read card unit 10 name toppar/top_all36_lipid.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_lipid.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_lipid.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * \\\\\\\ CHARMM36 ALL-HYDROGEN LIPID TOPOLOGY FILE /////// - TITLE> * ALL COMMENTS AND QUESTIONS SHOULD BE SUBMITTED TO THE - TITLE> * PARAMETER FORUM AT THE CHARMM WEBSITE: WWW.CHARMM.ORG - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_lipid.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_lipid.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_lipid.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * \\\\\\\ CHARMM36 ALL-HYDROGEN LIPID PARAMETER FILE /////// - TITLE> * ALL COMMENTS AND QUESTIONS SHOULD BE SUBMITTED TO THE - TITLE> * PARAMETER FORUM AT THE CHARMM WEBSITE: WWW.CHARMM.ORG - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! CGENFF - CHARMM> open read card unit 10 name toppar/top_all36_cgenff.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_cgenff.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_cgenff.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * -------------------------------------------------------------------------- * - TITLE> * CGENFF: TOPOLOGY FOR THE CHARMM GENERAL FORCE FIELD V. 4.4 * - TITLE> * FOR SMALL MOLECULE DRUG DESIGN * - TITLE> * -------------------------------------------------------------------------- * - TITLE> * - - DRUDES PARTICLES WILL BE GENERATED AUTOMATICALLY FOR ALL ATOMS WITH NON-ZERO ALPHA - Thole-type dipole screening, Slater-Delta shape {S(u) = 1 - (1+u/2)*exp(-u)}, default radius = 1.300000 - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_cgenff.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_cgenff.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_cgenff.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * -------------------------------------------------------------------------- * - TITLE> * CGENFF: PARAMETERS FOR THE CHARMM GENERAL FORCE FIELD V. 4.4 * - TITLE> * FOR SMALL MOLECULE DRUG DESIGN * - TITLE> * -------------------------------------------------------------------------- * - TITLE> * 2017/8: IF PROTEIN, NUCLEIC ACID AND CARBOHYDRATE TOPOLOGY AND PARAMETER FILES - TITLE> * ARE NOT READ PRIOR TO THE CGENFF FILES "WARNING: ATOMS IN NBFIX ' errors will - TITLE> * BE ENCOUNTERED. THESE CAN BE PASSED BY SETTING BOMLEV ( -2) PRIOR TO READING - TITLE> * THIS FILE. IN ADDITION, WHEN GENERATING AROMATIC HALOGENS (CL, BR, I) WITH - TITLE> * PRE C41B/C42A VERSIONS OF CHARMM "MISSING PARAMETER" ERRORS WILL BE - TITLE> * ENCOUNTERED THAT ALSO REQUIRE SETTING BOMLEV ( -2). - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! Interface FF - CHARMM> open read card unit 10 name toppar/top_interface.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_interface.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_interface.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * INTERFACE FF - TITLE> * TOPOLOGY FOR NANOMATERIALS - TITLE> * - - CHARMM> - - CHARMM> open read card unit 10 name toppar/par_interface.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/par_interface.prm:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_interface.prm - - CHARMM> read para card unit 10 append flex - - PARAMETER FILE BEING READ FROM UNIT 10 - TITLE> * INTERFACE FF - TITLE> * TOPOLOGY AND PARAMETER FOR CALY MINERALS, CEMENT MINERALS - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> stream toppar/toppar_all36_nano_lig.str - VOPEN> Attempting to open::toppar/toppar_all36_nano_lig.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_nano_lig.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR NANO-LIGAND - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SYNTHETIC POLYMER PARAMETER - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_nanolig_patch.str - VOPEN> Attempting to open::toppar/toppar_all36_nanolig_patch.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_nanolig_patch.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for synthetic polymer - CHARMM> stream toppar/toppar_all36_synthetic_polymer.str - VOPEN> Attempting to open::toppar/toppar_all36_synthetic_polymer.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_synthetic_polymer.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SYNTHETIC POLYMER PARAMETER - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 432): CG1N CG32 is replaced - PARRDR> Error: Repeated BOND parameter ( 807): CG32 NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1180): CG32 CG1N NG1T is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2090): CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1960): CG2O CG31 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1232): CG33 CG2D CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2080): CG1N CG32 HGA2 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2012): CG32 CG31 OG30 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2894): CG32 NG31 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1964): CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1974): CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1958): CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1984): CG2R CG31 OG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 3631): CG2O CG30 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6418): CG32 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6418): CG32 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3818): OG31 CG2O CG31 NG2S is replaced - PARRDR> Error: Repeated DIHE parameter ( 7125): HGA3 CG33 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2991): CG33 CG2D CG33 HGA3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6440): CG33 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6440): CG33 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6060): OG30 CG31 CG32 HGA2 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2934): CG2D CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2935): CG2D CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3807): OG30 CG2O CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6731): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6732): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6733): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6731): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6732): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6733): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6731): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6732): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6733): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6327): CG2D CG32 CG32 CG2D is replaced - PARRDR> Error: Repeated DIHE parameter ( 6328): CG2D CG32 CG32 CG2D is replaced - PARRDR> Error: Repeated DIHE parameter ( 6737): CG2D CG32 NG31 HGPA is replaced - PARRDR> Error: Repeated DIHE parameter ( 3796): OG2D CG2O CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6058): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6059): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6058): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6059): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6780): HGA2 CG32 NG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2978): HGA4 CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6116): CG2O CG31 CG33 HGA3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3805): OG30 CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6228): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6229): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6230): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6228): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6229): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6230): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6228): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6229): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6230): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3900): OG2D CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5935): CG32 CG31 CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3810): OG30 CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3811): OG30 CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5937): CG33 CG31 CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2936): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2937): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2938): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2936): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2937): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2938): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2936): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2937): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2938): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6222): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6223): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6224): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6222): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6223): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6224): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6222): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6223): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6224): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6219): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6220): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6221): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6219): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6220): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6221): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6219): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6220): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6221): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5909): CG2O CG31 CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2968): CG33 CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2969): CG33 CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2970): CG33 CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3815): OG31 CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3820): OG31 CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5908): CG2O CG31 CG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3794): OG2D CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5913): CG2O CG31 CG31 HGA1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3800): OG2D CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4935): CG2R CG2R CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6008): CG31 CG31 CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5941): CG33 CG31 CG31 OG31 is replaced - PARRDR> Error: Repeated IMPH parameter ( 142): CG2O OG2D OG2D CG31 is replaced - PARRDR> Error: Repeated IMPH parameter ( 141): CG2O OG2D OG2D CG30 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_synthetic_polymer_patch.str - VOPEN> Attempting to open::toppar/toppar_all36_synthetic_polymer_patch.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_synthetic_polymer_patch.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_polymer_solvent.str - VOPEN> Attempting to open::toppar/toppar_all36_polymer_solvent.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_polymer_solvent.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SYNTHETIC POLYMER PARAMETER - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for water and ions - CHARMM> stream toppar/toppar_water_ions.str - VOPEN> Attempting to open::toppar/toppar_water_ions.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_water_ions.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPLOGY AND PARAMETER INFORMATION FOR WATER AND IONS. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_water_ions.inp - CHARMM> - - CHARMM> ! IMPORTANT NOTE: this file contains NBFixes between carboxylates and sodium, - CHARMM> ! which will only apply if the main files containing carboxylate atom types - CHARMM> ! have been read in first! - CHARMM> - - CHARMM> !references - CHARMM> ! - CHARMM> !TIP3P water model - CHARMM> ! - CHARMM> !W.L. Jorgensen; J.Chandrasekhar; J.D. Madura; R.W. Impey; - CHARMM> !M.L. Klein; "Comparison of simple potential functions for - CHARMM> !simulating liquid water", J. Chem. Phys. 79 926-935 (1983). - CHARMM> ! - CHARMM> !IONS - CHARMM> ! - CHARMM> !Ions from Roux and coworkers - CHARMM> ! - CHARMM> !Beglov, D. and Roux, B., Finite Representation of an Infinite - CHARMM> !Bulk System: Solvent Boundary Potential for Computer Simulations, - CHARMM> !Journal of Chemical Physics, 1994, 100: 9050-9063 - CHARMM> ! - CHARMM> !ZINC - CHARMM> ! - CHARMM> !Stote, R.H. and Karplus, M. Zinc Binding in Proteins and - CHARMM> !Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: - CHARMM> !Structure, Function, and Genetics 23:12-31 (1995) - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "434" - Parameter: NAT <- "434" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "434" - Parameter: NAT -> "434" - RDCMND: can not substitute energy "?NATC"" - Comparing ""434"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "434" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR WATER AND IONS - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR WATER AND IONS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! The following section contains NBFixes for sodium interacting with - CHARMM> ! carboxylate oxygens of various CHARMM force fields. It will generate - CHARMM> ! level -1 warnings whenever any of these force fields have not been - CHARMM> ! read prior to the current stream file. Since we don't want to force - CHARMM> ! the user to always read all the force fields, we're suppressing the - CHARMM> ! warnings. The only side effect is that you will have "most severe - CHARMM> ! warning was at level 0" at the end of your output. Also note that - CHARMM> ! the user is responsible for reading the current file last if they - CHARMM> ! want the NBFixes to apply. A more elegant solution would require new - CHARMM> ! features to be added to CHARMM. - CHARMM> ! parallel fix, to avoid duplicated messages in the log - CHARMM> set para - Parameter: PARA <- "" - - CHARMM> if ?NUMNODE gt 1 set para node 0 - RDCMND substituted energy or value "?NUMNODE" to "1" - Comparing "1" and "1". - IF test evaluated as false. Skipping command - - CHARMM> - - CHARMM> set wrn ?WRNLEV - RDCMND substituted energy or value "?WRNLEV" to "5" - Parameter: WRN <- "5" - - CHARMM> ! Some versions of CHARMM don't seem to initialize wrnlev... - CHARMM> if "@WRN" eq "?WRNLEV" set wrn 5 - Parameter: WRN -> "5" - RDCMND: can not substitute energy "?WRNLEV"" - Comparing ""5"" and ""?WRNLEV"". - IF test evaluated as false. Skipping command - - CHARMM> set bom ?bomlev - RDCMND substituted energy or value "?BOMLEV" to "0" - Parameter: BOM <- "0" - - CHARMM> WRNLEV -1 @PARA - Parameter: PARA -> "" - - CHARMM> BOMLEV -1 @PARA - Parameter: PARA -> "" - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NBFIX BETWEEN CARBOXYLATE AND SODIUM - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> BOMLEV @bom @PARA - Parameter: BOM -> "0" - Parameter: PARA -> "" - - CHARMM> WRNLEV @wrn @PARA - Parameter: WRN -> "5" - Parameter: PARA -> "" - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_dum_noble_gases.str - VOPEN> Attempting to open::toppar/toppar_dum_noble_gases.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_dum_noble_gases.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPLOGY AND PARAMETER INFORMATION FOR HELIUM, NEON AND A DUMMY ATOM. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_dum_nobel_gases.inp - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "451" - Parameter: NAT <- "451" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "451" - Parameter: NAT -> "451" - RDCMND: can not substitute energy "?NATC"" - Comparing ""451"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "451" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR HELIUM, NEON AND A DUMMY ATOM. - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR HELIUM, NEON AND A DUMMY ATOM. - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_ions_won.str - VOPEN> Attempting to open::toppar/toppar_ions_won.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_ions_won.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOP_IONS_WON.STR: GENERAL MODEL FOR MONO-, DI-, AND TRIVALENT CATIONS - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !This is a comprehensive set of ions developed using stochastic boundary - CHARMM> !conditions. It is strongly recommended that ion parameters in - CHARMM> !toppar_water_ions.str be used if available, as they are more highly - CHARMM> !optimized. Accordingly, those ions have been commented in this - CHARMM> !file. - CHARMM> ! - CHARMM> !reference - CHARMM> !Won, Y., "Force Field for Monovalent, Divalent, and Trivalent Cations - CHARMM> !Developed under the Solvent Boundary Potential," Journal of Physical - CHARMM> !Chemistry A., 116: 11763-11767, 2012. - CHARMM> - - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "454" - Parameter: NAT <- "454" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "454" - Parameter: NAT -> "454" - RDCMND: can not substitute energy "?NATC"" - Comparing ""454"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "454" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR WATER AND IONS - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PAR_CATION.PRM FOR MONO-, DI-, AND TRIVALENT CATIONS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for protein - CHARMM> stream toppar/toppar_all36_prot_arg0.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_arg0.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_arg0.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> *>>>>>> ALL-HYDROGEN TOPOLOGY FOR NEUTRAL ARG <<<<<<<<<<<<<<<<<<<< - RDTITL> *>>>>>>>>>>>>>>>>>>>>>>> 2007 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - RDTITL> *>>>>>>>> DIRECT COMMENTS TO ALEXANDER D. MACKERELL JR. <<<<<<<<<< - RDTITL> *>>>>>>>>>>>>>>> PARAMETER FORUM, WWW.CHARMM.ORG <<<<<<<<<<<<<<<<< - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! Atom names include "R" (for Arg) as the second letter. The - CHARMM> ! only other atom types in the additive FF with this second - CHARMM> ! letter are histidine [HN]R[123] in the protein FF and CRL[12] - CHARMM> ! in toppar_all36_lipid_cholesterol.str , so no more conflicts. - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.rtf - CHARMM> ! - CHARMM> !Testcase - CHARMM> !test_all36_prot_arg0.inp - CHARMM> - - CHARMM> !Li, L., Vorobyov, I.V., MacKerell, Jr., A.D., Allen, T.W., "Is - CHARMM> !arginine charged in a membrane?" Biophysical Journal, 94: L11-L13, - CHARMM> !2008, PMCID: PMC2157258 - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR PROTEIN RELATED MODEL COMPOUNDS - RDTITL> * -*** WARNING **** residue MGU1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MGU1 0.00 -*** WARNING **** residue MGU2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MGU2 0.00 - There were 2 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> - RDTITL> No title read. - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_c36m_d_aminoacids.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_c36m_d_aminoacids.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_c36m_d_aminoacids.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> *>>>>>>CHARMM36 ALL-HYDROGEN TOPPAR FILE FOR D-PROTEINS <<<<<<< - RDTITL> *>>>>>>>>>>>>>>>>>>>>>>>>>> JAN. 2016 <<<<<<<<<<<<<<<<<<<<<<<<<<<< - RDTITL> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - RDTITL> * PARAMETER SET DISCUSSION FORUM - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !update 2016/2. use directly inverted CMAPs - CHARMM> - - CHARMM> !toppar stream file for D-amino acids. Includes new residue - CHARMM> !names, inverted CMAP and additional parameters. - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36m_prot.prm - CHARMM> ! - CHARMM> !Testcase - CHARMM> !test_all36_d_amino_acid.inp - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "518" - Parameter: NAT <- "518" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "518" - Parameter: NAT -> "518" - RDCMND: can not substitute energy "?NATC"" - Comparing ""518"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "518" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR D- AMINOACIDS - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR D- AMINOACIDS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_fluoro_alkanes.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_fluoro_alkanes.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_fluoro_alkanes.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETERS FOR FLUORINATED ALKANES. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !These parameters are maintained for historic reasons. The CGenFF - CHARMM> !halogen parameters are a significant improvement over these - CHARMM> !parameters. - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_prot_fluoro_alkanes.inp - CHARMM> - - CHARMM> !Reference - CHARMM> !Chen, I.-J., Yin, D. and MacKerell, Jr., A.D., "Combined Ab - CHARMM> !initio/Empirical Approach for Optimization of Lennard-Jones Parameters - CHARMM> !for Polar-Neutral Compounds," Journal of Computational Chemistry, - CHARMM> !2002, 23:199-213. - CHARMM> ! - CHARMM> !Note that these parameters are higly optimized to reproduce the - CHARMM> !corresponding condensed phase properties and have not been incorporated - CHARMM> !into the CHARMM22 or CHARMM27 biomolecular force fields - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR FLUOROALKANES - RDTITL> * -*** WARNING **** residue ETHA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETHA 0.0 -*** WARNING **** residue FETH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI FETH 0.0 -*** WARNING **** residue DFET already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DFET 0.0 -*** WARNING **** residue TFET already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TFET 0.0 -*** WARNING **** residue TFE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TFE 0.0 - There were 5 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * FLUOROALKANE PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_heme.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_heme.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_heme.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETER STREAM FILE FOR HEME AND RELATED - RDTITL> * LIGANDS AND PATCHES. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !updated 2016/2, allow for use of AUTOGENERATE ANGLE DIHEDRAl PATCH - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_prot_heme.inp - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR HEME AND RELATED COMPOUNDS AND PATCHES - RDTITL> * -*** WARNING **** residue CO2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI CO2 0.00 - There were 1 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * ADDITIONAL PARAMETERS FOR HEME - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_na_combined.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_na_combined.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_na_combined.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETER STREAM FILE FOR PATCHES TO CREATE - RDTITL> * MODEL COMPOUNDS AND PATCHES THAT REQUIRE BOTH PROTEIN AND - RDTITL> * NUCLEIC ACID TOPOLOGY AND PARAMETER INFORMATION - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> !top_all36_na.rtf - CHARMM> !par_all36_na.prm - CHARMM> !stream/toppar_all36_prot_fluoro_alkanes.str ! atom types an parameters for fluorinated compounds - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_prot_na_combined.inp - CHARMM> - - CHARMM> !all patches must be followed by AUTOGENERATE ANGLES DIHEDRALS - CHARMM> - - CHARMM> !PHOSPHOTYROSINE - CHARMM> ! - CHARMM> !Feng, M.-H., Philippopoulos, M., MacKerell, Jr., A.D. and Lim, C. - CHARMM> !Structural Characterization of the Phosphotyrosine Binding Region of a - CHARMM> !High-Affinity aSH2 Domain-Phosphopeptide Complex by Molecular Dynamics - CHARMM> !Simulation and Chemical Shift Calculations. Journal of the American - CHARMM> !Chemical Society, 1996, 118: 11265-11277. - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR PHOSPHORYLATED AMINO ACIDS - RDTITL> * -*** WARNING **** residue THFI already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THFI 0.00 -*** WARNING **** residue THMI already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THMI 0.00 -*** WARNING **** residue THFA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THFA 0.00 -*** WARNING **** residue THAO already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THAO 0.00 -*** WARNING **** residue RNUS already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RNUS 0.00 -*** WARNING **** residue NUCL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NUCL -1.00 -*** WARNING **** residue PPH1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PPH1 -1.00 -*** WARNING **** residue BMPH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BMPH -1.00 -*** WARNING **** residue BMPD already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BMPD -2.00 -*** WARNING **** residue BDFP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BDFP -1.00 -*** WARNING **** residue BDFD already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BDFD -2.00 -*** WARNING **** residue EP_2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI EP_2 -2.00 -*** WARNING **** residue IP_2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI IP_2 -2.00 - There were 13 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * ADDITIONAL PARAMETERS FOR PHOSPHORYLATED AMINO ACIDS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_retinol.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_retinol.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_retinol.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR RETINOL AND RETINAL PARAMETERS - RDTITL> * A. LOCCISANO, A.M.W., J. EVANSECK AND A.D. MACKERELL, JR. - RDTITL> * APRIL, 2005 - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !use with c36 protein force fields - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * RETINAL/RETINOL AND RELATED MODEL COMPOUNDS - RDTITL> * -*** WARNING **** residue BTE2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BTE2 0.00 -*** WARNING **** residue 13DB already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI 13DB 0.00 -*** WARNING **** residue 13DP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI 13DP 0.00 -*** WARNING **** residue DMB1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DMB1 0.00 -*** WARNING **** residue DMP1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DMP1 0.00 -*** WARNING **** residue DMP2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DMP2 0.00 -*** WARNING **** residue CROT already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI CROT 0.00 -*** WARNING **** residue PACP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PACP 0.00 -*** WARNING **** residue MECH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MECH 0.00 -*** WARNING **** residue TMCH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TMCH 0.00 -*** WARNING **** residue FRET already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI FRET 0.00 -*** WARNING **** residue RTOL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RTOL 0.00 -*** WARNING **** residue RTAL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RTAL 0.00 -*** WARNING **** residue RTAC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RTAC -1.00 -*** WARNING **** residue PRAC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PRAC -1.00 -*** WARNING **** residue PROL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PROL 0.00 -*** WARNING **** residue PRAL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PRAL 0.00 -*** WARNING **** residue SCH1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI SCH1 0.00 -*** WARNING **** residue SCH2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI SCH2 1.00 -*** WARNING **** residue SCH3 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI SCH3 1.00 - There were 20 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * RETINAL/RETINOL AND RELATED PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_modify_res.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_modify_res.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_modify_res.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR FILE FOR VARIOUS MODIFIED RESIDUES AND PATCHES, INCLUDING - RDTITL> * PATCHES TO COVALENTLY LINK RESIDUES TO IONS TO WORK THE THE - RDTITL> * ADDITIVE C36 PROTEIN FORCE FIELD - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Acetyllysine (ALY) - CHARMM> !Norleucine (NLE) and - CHARMM> ! residues and patches for Zn-protein interactions modeled using - CHARMM> ! bond and angles between the protein and Zn. - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPPAR FILE PROTEIN MODIFICATIONS - RDTITL> * - - CHARMM> - - CHARMM> read para card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> - RDTITL> No title read. - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for nucleic acids - CHARMM> stream toppar/toppar_all36_na_nad_ppi.str - VOPEN> Attempting to open::toppar/toppar_all36_na_nad_ppi.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_na_nad_ppi.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * CHARMM36 ALL-HYDROGEN NUCLEIC ACID FORCE TOPPAR STREAM FILE - RDTITL> * NAD+, NADH, ADP, ATP, PPI AND RELATED ANALOGS - RDTITL> * A.D. MACKERELL, JR., JULY 2001 - RDTITL> * STREAM FOLLOWING RTF AND PARAM READ OF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Update, 2015/1, nomenclature for NAD+ etc. consistent with PDB - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_na.rtf - CHARMM> !par_all36_na.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_na_nad_ppi.inp - CHARMM> - - CHARMM> !Reference - CHARMM> !Pavelites, J.J., Bash, P.A., Gao, J., and MacKerell, Jr., - CHARMM> !A.D. A Molecular Mechanics Force Field for NAD+, NADH and the - CHARMM> !Pyrophosphate Groups of Nucleotides, Journal of Computational - CHARMM> !Chemistry, 1997, 18: 221-239. - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * NAD, PPI TOPOLOGY - RDTITL> * -*** WARNING **** residue NIC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NIC 1.00 -*** WARNING **** residue NICH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NICH 0.00 -*** WARNING **** residue PPI1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PPI1 -3.00 -*** WARNING **** residue PPI2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PPI2 -2.00 -*** WARNING **** residue AMP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI AMP -2.00 -*** WARNING **** residue ADP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ADP -3.00 -*** WARNING **** residue ATP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ATP -4.00 -*** WARNING **** residue 5DP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - PRES 5DP -3.00 -*** WARNING **** residue NAD already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NAD -1.00 -*** WARNING **** residue NADH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NADH -2.00 -*** WARNING **** residue NADP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NADP -2.00 -*** WARNING **** residue NDPH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NDPH -3.00 - There were 12 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NAD, PPI PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_na_rna_modified.str - VOPEN> Attempting to open::toppar/toppar_all36_na_rna_modified.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_na_rna_modified.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * ADDITIVE CHARMM FORCE FIELD FOR MODIFIED RIBONUCLEIC ACIDS, INCLUDING - RDTITL> * THOSE FOUNDS IN TRNA. YOU XU, KAROLINSKA INSTITUTET, 2015. - RDTITL> * | - RDTITL> * WARNING: PARAMETERS AND ATOM TYPE ASSIGNMENTS IN THIS FILE ARE SPECIFIC - RDTITL> * FOR THESE COMPOUNDS AND SHOULD UNDER NO CIRCUMSTANCES BE APPLIED TO - RDTITL> * OTHER ORGANIC MOLECULES - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! Xu, Y., Vanommeslaeghe, K., Aleksandrov, A., MacKerell, A.D., - CHARMM> ! Jr. Nilsson, L., “Additive CHARMM force field for naturally - CHARMM> ! occurring modified ribonucleotides,” Journal of Computational - CHARMM> ! Chemistry, DOI: 10.1002/jcc.24307, 2016 - CHARMM> - - CHARMM> ! Should be used with parent files CGenFF: top_all36_cgenff.inp and par_all36_cgenff.inp - CHARMM> ! NA36: top_all36_na.inp and par_all36_na.inp - CHARMM> ! and Carb36: top_all36_carb.inp and par_all36_carb.inp - CHARMM> ! - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGIES OF MODIFIED NUCLEOTIDES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * ADDITIVE CHARMM PARAMETERS FOR MODIFIED NUCLEIC ACIDS, BETA VERSION - RDTITL> * YOU XU, KAROLINSKA INSTITUTET, 2015. - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for lipids - CHARMM> stream toppar/toppar_all36_lipid_archaeal.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_archaeal.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_archaeal.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR ARCHAEAL LIPIDS. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! This is an on-going file of archaeal lipids - CHARMM> ! I am adding meanquinone-7 now - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * ARCHAEAL LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS GENERATED BY ANALOGY BY CGENFF - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_bacterial.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_bacterial.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_bacterial.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR BRANCHED AND CYCLIC CHAINED LIPIDS. FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * AND - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! REFERENCES - CHARMM> ! - CHARMM> ! Branched Lipids - CHARMM> ! - CHARMM> ! Lim, J.B. & Klauda, J.B. Branching at the Iso- and Anteiso- Positions in Complex Chlamydia - CHARMM> ! Membranes: A Molecular Dynamics Study. Biochimica et Biophysica Acta (BBA) - Biomembranes - CHARMM> ! 1808:323-331 (2011). - CHARMM> ! - CHARMM> ! Cyclic-replacement of double bond - CHARMM> ! - CHARMM> ! Pandit, K.R. & Klauda, J.B. Membrane models of E. coli containing cyclic moieties in - CHARMM> ! the aliphatic lipid chain. Biochimica et Biophysica Acta (BBA) - Biomembranes - CHARMM> ! 1818:1205-1210 (2012). - CHARMM> ! - CHARMM> - - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "550" - Parameter: NAT <- "550" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "550" - Parameter: NAT -> "550" - RDCMND: can not substitute energy "?NATC"" - Comparing ""550"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "550" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * CHOLESTEROL RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_cardiolipin.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_cardiolipin.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_cardiolipin.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND FLEX - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append flex - MAINIO> Residue topology file being read from unit 98. - RDTITL> - RDTITL> No title read. - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_cholesterol.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_cholesterol.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_cholesterol.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR CHOLESTEROL. STREAM FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * TOP_ALL36_CGENFF.RTF - RDTITL> * AND PAR_ALL36_CGENFF.PRM - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !topology and parameters are included for two cholesterol models. the - CHARMM> !model may be selected by setting variable chol_model to 1 or 2, as - CHARMM> !specified below - CHARMM> ! - CHARMM> - - CHARMM> set chol_model 1 !2 for original Suits et al. model - Parameter: CHOL_MODEL <- "1" - - CHARMM> - - CHARMM> ! - CHARMM> !1) Revised model of Lim et al. This contains a number of NBFIXes that - CHARMM> !makes it unsuitable for ANTON (set chol_model 1) - CHARMM> ! - CHARMM> !2) Original model of Suits et al., which is used on ANTON as well as - CHARMM> !being suitable for other systems (set chol_model 2 (or anything but 1....)) - CHARMM> ! - CHARMM> !references - CHARMM> ! - CHARMM> !Lim, J.B., Rogaski, B. and Klauda, J.B.. "Update of the Cholesterol Force Field - CHARMM> !Parameters in CHARMM" 116: 203-210 (2012). - CHARMM> ! - CHARMM> !Suits, F., Pitman, M., MacKerell, A.D., Jr., Feller, S.E. "Molecular Level - CHARMM> !Organization of Saturated and Polyunsaturated Fatty Acids in a - CHARMM> !Phosphatidylcholine Bilayer Containing Cholesterol" Biochemistry, - CHARMM> !43(49):15318-28, 2004 - CHARMM> ! - CHARMM> - - CHARMM> !test "append" - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "550" - Parameter: NAT <- "550" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "550" - Parameter: NAT -> "550" - RDCMND: can not substitute energy "?NATC"" - Comparing ""550"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "550" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> if chol_model eq 1 then - Comparing "1" and "1". - IF test evaluated as true. Performing command - - CHARMM> - - CHARMM> ! reference - CHARMM> ! Lim, J.B., Rogaski, B. and Klauda, J.B.. "Update of the Cholesterol Force Field - CHARMM> ! Parameters in CHARMM" 116: 203-210 (2012). - CHARMM> ! - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR CHOLESTEROL - RDTITL> * - - CHARMM> - - CHARMM> read param card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * CHOLESTEROL PARAMETERS - RDTITL> * - PARRDR> Error: Repeated ANGLE parameter ( 4159): CTL3 CEL1 CTL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 11425): CTL3 CEL1 CTL3 HAL3 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_dag.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_dag.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_dag.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR LIPIDA FROM DAG - RDTITL> * - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_inositol.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_inositol.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_inositol.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR INOSITOL-BASED LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_lnp.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_lnp.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_lnp.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * LNP - RDTITL> * - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - **** WARNING from RTFRDR **** The total charge of the residue, DAGP, -0.0100000, - does not equal the expected charge, 0.0000000. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - PRES DPEPEG - **** WARNING from RTFRDR **** The total charge of the residue, DPEP, -0.0100000, - does not equal the expected charge, 0.0000000. - There were 2 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * LNP - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_lps.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_lps.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_lps.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR LIPIDA FROM LPS - RDTITL> * - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - CHARMM> - - CHARMM> - - CHARMM> read param card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETES - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_mycobacterial.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_mycobacterial.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_mycobacterial.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR INOSITOL-BASED LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * MYCOBACTERIAL (ACPIM2) RELATED PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_miscellaneous.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_miscellaneous.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_miscellaneous.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND FLEX - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append flex - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR MISCELLANEOUS LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETER FOR ACYL PYROPHOSPHATE: ADDED 2019_7 - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_model.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_model.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_model.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * CHARMM36 ALL-HYDROGEN LIPID FORCE FIELD TOPPAR STREAM FILE - RDTITL> * COLLECTION OF RESIDUES AND PATCHES FOR MODEL COMPOUNDS USED - RDTITL> * IN THE OPTIMIZATION THE LIPID FORCE FIELD. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_lipid.rtf - CHARMM> !par_all36_lipid.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_lipid_model.inp - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * C36 LIPID MODEL COMPOUNDS - RDTITL> * -*** WARNING **** residue MAS already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MAS 0.00 -*** WARNING **** residue ETAC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETAC 0.00 -*** WARNING **** residue MPRO already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MPRO 0.00 -*** WARNING **** residue ACEH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ACEH 0.00 -*** WARNING **** residue MP_1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MP_1 -1.00 -*** WARNING **** residue MP_2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MP_2 -2.00 -*** WARNING **** residue MSO4 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MSO4 -1.00 -*** WARNING **** residue BUTA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BUTA 0.00 -*** WARNING **** residue PENT already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PENT 0.00 -*** WARNING **** residue HEXA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI HEXA 0.00 -*** WARNING **** residue ETHE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETHE 0.00 -*** WARNING **** residue PRPE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PRPE 0.00 -*** WARNING **** residue BTE1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BTE1 0.00 -*** WARNING **** residue BTE2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BTE2 0.00 -*** WARNING **** residue DIPE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DIPE 0.00 -*** WARNING **** residue DIHE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DIHE 0.00 -*** WARNING **** residue NC4 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NC4 1.00 -*** WARNING **** residue NC5 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NC5 1.00 -*** WARNING **** residue CHOL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI CHOL 1.00 -*** WARNING **** residue ACHO already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ACHO 1.00 -*** WARNING **** residue PC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PC 0.00 -*** WARNING **** residue GPC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI GPC 0.00 -*** WARNING **** residue TEA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TEA 1.00 -*** WARNING **** residue ETAM already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETAM 1.00 -*** WARNING **** residue GLYC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI GLYC 0.00 -*** WARNING **** residue MBUT already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MBUT 0.00 - There were 26 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_prot.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_prot.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_prot.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETERS FOR LIPID TAIL LINKERS TO CYSTEINE AND GLYCINE, - RDTITL> * FOR EXAMPLE, PALMITOYLATION, MARISTOYLATION, FERNASYLATION, GERANYLATION - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * LIPID-MODIFIED PROTEIN RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * CYSTEIN-PALMITATE PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_sphingo.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_sphingo.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_sphingo.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FOR CERAMIDES AND SPINGOMYELINS; REQUIRES FLEX FORMAT FILES - RDTITL> * TOP_ALL36_LIPID.RTF AND PAR_ALL36_LIPID.PRM - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! REFERENCES - CHARMM> ! - CHARMM> ! PSM and SSM Lipids - CHARMM> ! - CHARMM> ! Venable, R. M.; Sodt, A. J.; Rogaski, B.; Rui, H.; Hatcher, E.; MacKerell, A. D.; - CHARMM> ! Pastor, R. W.; Klauda, J. B., CHARMM All-Atom Additive Force Field for Sphingomyelin: - CHARMM> ! Elucidation of Hydrogen Bonding and of Positive Curvature. Biophys. J. 2014, 107 (1), 134-145 - CHARMM> ! - CHARMM> ! Ceramide - CHARMM> ! - CHARMM> ! Submited by Sam Tonddast-Navaei of U. Cincinnati. Advised by Russell Devane - CHARMM> ! Tested by Eric Wang of U. Maryland. Advised by Jeffery Klauda - CHARMM> ! - CHARMM> ! - CHARMM> ! CerAP/Cer6, CerNP/Cer3, and CerEOS/Cer1 - CHARMM> ! - CHARMM> ! Wang, E.; Klauda, J. B., Structure and Permeability of Ceramide Bilayers and Multilayers. - CHARMM> ! J. Phys. Chem. B., 2019, 123, 11, 2525-2535 - CHARMM> ! Wang, E.; Klauda, J. B., Molecular Structure of the Long Periodicity Phase in the Stratum Corneum. - CHARMM> ! J. Amer. Chem. Soc., 2019. 141, 42, 16930-16943 - CHARMM> - - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "550" - Parameter: NAT <- "550" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "550" - Parameter: NAT -> "550" - RDCMND: can not substitute energy "?NATC"" - Comparing ""550"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "550" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * CER/SM RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARRDR> Error: Repeated ANGLE parameter ( 4417): HAL1 CTO1 CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4416): CTL1 CTO1 CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4418): OHL CTO1 CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4411): O C CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4413): HAL1 CTO1 C is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4410): NHL C CTO1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12056): C CTO1 CEL3 CEL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12037): NHL C CTO1 HAL1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12040): H NHL C CTO1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12041): CTO1 C NHL CTL1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12042): CTO1 C NHL CTL1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12070): X CTO1 CTO1 X is replaced - PARRDR> Error: Repeated DIHE parameter ( 12057): O C CTO1 HAL1 is replaced - PARRDR> Error: Repeated IMPH parameter ( 18): OBL X X CL is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_tag.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_tag.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_tag.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR TRIACYLGLYCEROLS [STEPHEN GEE FROM LEHIGH UNIVERSITY] - RDTITL> * - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_yeast.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_yeast.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_yeast.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR BRANCHED AND CYCLIC CHAINED LIPIDS. FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * AND - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "554" - Parameter: NAT <- "554" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "554" - Parameter: NAT -> "554" - RDCMND: can not substitute energy "?NATC"" - Comparing ""554"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "554" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * CHOLESTEROL RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_hmmm.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_hmmm.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_hmmm.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND FLEX - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append flex - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR TERMINAL PATCHES FOR HMMM TRUNCATED LIPIDS - RDTITL> * - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 1347): CEL3 CTL3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4407): CEL3 CEL3 CTL3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4409): CEL3 CTL3 HAL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12050): CEL3 CEL3 CTL3 HAL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12051): HEL1 CEL3 CEL3 CTL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12051): HEL1 CEL3 CEL3 CTL3 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_detergent.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_detergent.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_detergent.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR DETERGENTS AND FATTY ACIDS. - RDTITL> * STREAM FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * AND - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Additional residues added by Im lab, Aug. 2017 - CHARMM> - - CHARMM> !Fatty acids added Jan. 2016 - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * DETERGENT AND FATTY ACID RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SB3-12 AND SB3-14 PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_ether.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_ether.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_ether.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * CHARMM36 ALL-HYDROGEN ETHER LIPID FORCE FIELD INCLUDING PLASMALOGENS ALISON - RDTITL> * N. LEONARD (A. L.), 7/18 WITH RICHARD PASTOR AND JEFFERY KLAUDA, JPCB 122(26) - RDTITL> * PP. 6744 - 6754. ANA WEST, 1/20 WITH VALERIA ZONI, WALTER TEAGUE JR., ALISON - RDTITL> * LEONARD, STEFANO VANNI, KLAUS GAWRISCH, STEPHANIE TRISTAM-NAGLE, JONATHAN - RDTITL> * SACHS, AND JEFFERY KLAUDA, JPCB 124(5) PP. 828 - 839. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_lipid.rtf - CHARMM> !par_all36_lipid.prm - CHARMM> !top_all36_cgenff.rtf - CHARMM> !par_all36_cgenff.prm - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * C36 ETHER MODEL COMPOUNDS - RDTITL> * - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS - RDTITL> * - PARRDR> Error: Repeated ANGLE parameter ( 3560): CG32 OG30 CG31 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for carbohydrates - CHARMM> stream toppar/toppar_all36_carb_glycolipid.str - VOPEN> Attempting to open::toppar/toppar_all36_carb_glycolipid.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_carb_glycolipid.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR GLYCOLIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PIP RELATED PARAMETERS - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 723): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 728): CG2R NG30 is replaced - PARRDR> Error: Repeated BOND parameter ( 860): CG33 NG30 is replaced - PARRDR> Error: Repeated BOND parameter ( 873): CG33 HGA3 is replaced - PARRDR> Error: Repeated BOND parameter ( 979): NG3N NG3N is replaced - PARRDR> Error: Repeated BOND parameter ( 980): NG3N HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 3574): CG30 CG32 CG30 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1839): NG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1844): NG2R CG2R NG30 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2365): NG30 CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2378): HGA3 CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2800): CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2872): CG2R NG30 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2875): CG33 NG30 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2935): NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2871): CG2R NG30 CG32 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2873): CG32 NG30 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9429): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9430): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9431): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9429): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9430): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9431): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9429): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9430): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9431): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9041): CG30 CG32 CG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9041): CG30 CG32 CG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9041): CG30 CG32 CG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5585): NG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5599): NG30 CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5669): NG2R CG2R NG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 7174): HGA3 CG33 NG30 CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7175): HGA3 CG33 NG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8124): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8125): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8126): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8124): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8125): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8126): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8124): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8125): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8126): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5668): NG2R CG2R NG30 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6780): HGA2 CG32 NG30 CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 9522): NG31 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9523): NG31 CG32 CG32 NG31 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_carb_glycopeptide.str - VOPEN> Attempting to open::toppar/toppar_all36_carb_glycopeptide.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_carb_glycopeptide.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR GLYCOPEPTIDE LINKAGES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETES - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_carb_imlab.str - VOPEN> Attempting to open::toppar/toppar_all36_carb_imlab.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_carb_imlab.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * GLYCAN CHEMICAL MODIFICATION PATCHES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * GLYCAN CHEMICAL MODIFICATION PATCHES - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for spin/fluorophore labels - CHARMM> stream toppar/toppar_all36_label_spin.str - VOPEN> Attempting to open::toppar/toppar_all36_label_spin.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_label_spin.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> *>>>>> TOPOLOGY FOR NITROXYDE SPIN LABELS <<<<<<< - RDTITL> * SHAHIDUL M. ISLAM, UNIVERSITY OF CHICAGO - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! please reference the following: - CHARMM> !Sezer, D., Freed J. H., and Roux, B. “Parametrization, Molecular Dynamics Simulation, and Calculation of Electron Spin - CHARMM> !Resonance Spectra of a Nitroxide Spin Label on a Polyalanine alpha-Helix” J. Phys. Chem. B 2008, 112, 5755-5767 - CHARMM> - - CHARMM> !Islam, S. M., and Roux, B. “Parameterization and molecular dynamics simulations of a - CHARMM> !conformationally constrained double linked spin label constrained by EPR/DEER data” - CHARMM> !(planed submission to J journal) - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "554" - Parameter: NAT <- "554" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "554" - Parameter: NAT -> "554" - RDCMND: can not substitute energy "?NATC"" - Comparing ""554"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "554" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SPIN LABEL - RDTITL> * - - CHARMM> - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR SPIN LABEL - RDTITL> * - PARRDR> WARNING: ATOMS IN BOND CBD CP 222.50000 1.52700 DONT EXIST - PARRDR> Error: Repeated BOND parameter ( 530): CG2O CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 939): CG3R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1384): CG2R CG2O NG2S is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1385): CG2R CG2O OG2D is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1518): CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2627): CG3R CG3R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2633): NG2R CG3R HGA1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2754): CG2R NG2R CG3R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2758): CG3R NG2R HGP1 is replaced - PARRDR> WARNING: ATOMS IN ANGLE H1 CG32 CT1 26.50000 110.10000 DONT EXIST - **** Warning **** The following extraneous characters - were found while command processing in PARRDR - 22.53 2.17900 - PARRDR> Error: Repeated DIHE parameter ( 3518): NG2S CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3519): NG2S CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3522): OG2D CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3523): OG2D CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3747): CG2R CG2O NG2S HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4656): NG2R CG2R NG2R CG3R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4665): OG2D CG2R NG2R CG3R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7980): NG2R CG3R CG3R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7981): NG2R CG3R CG3R HGA1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 7992): CG3R CG3R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7993): CG3R CG3R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 7996): HGA1 CG3R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7997): HGA1 CG3R NG2R HGP1 is replaced - PARRDR> Error: Repeated IMPH parameter ( 117): CG2O CG2R NG2S OG2D is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_label_fluorophore.str - VOPEN> Attempting to open::toppar/toppar_all36_label_fluorophore.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_label_fluorophore.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FILES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * MINI FORCE FIELD PARAMETER FILE. - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 1542): CG33 CG3C is replaced - PARRDR> Error: Repeated BOND parameter ( 1544): CG3C SG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 5157): CG3C CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 5160): CG33 CG3C CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 5164): SG31 CG3C HGA1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 14461): HGA3 CG33 CG3C CG33 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> - - CHARMM> ! Custom topology and parameter files for BMI - CHARMM> open read card unit 10 name bmi/bmi.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::bmi/bmi.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/bmi/bmi.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * TOPOLOGIES GENERATED BY - TITLE> * CHARMM GENERAL FORCE FIELD (CGENFF) PROGRAM VERSION 2.4.0 - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name bmi/bmi.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::bmi/bmi.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/bmi/bmi.prm - - CHARMM> read para flex card unit 20 append - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * PARAMETERS GENERATED BY ANALOGY BY - TITLE> * CHARMM GENERAL FORCE FIELD (CGENFF) PROGRAM VERSION 2.4.0 - TITLE> * - PARRDR> Error: Repeated BOND parameter ( 634): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 635): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 645): CG2R HGR5 is replaced - PARRDR> Error: Repeated BOND parameter ( 649): CG2R CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 655): CG2R CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 660): CG2R CG33 is replaced - PARRDR> Error: Repeated BOND parameter ( 687): CG2R HGR6 is replaced - PARRDR> Error: Repeated BOND parameter ( 741): CG2R CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 744): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 745): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 873): CG33 HGA3 is replaced - PARRDR> Error: Repeated BOND parameter ( 955): NG2R HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1619): NG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1623): NG2R CG2R HGR5 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1625): NG2R CG2R HGR5 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1654): CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1660): CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1665): CG2R CG2R CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1692): CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1710): CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1879): CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1882): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1883): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1901): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1902): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2343): CG2R CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2378): HGA3 CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2695): CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2716): CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2721): CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2729): CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4620): NG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4629): HGR5 CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4645): NG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4650): NG2R CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4654): HGR5 CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4659): HGR5 CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4772): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4778): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4783): CG2R CG2R CG2R CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4809): CG2R CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4826): CG2R CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4840): CG33 CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4892): HGR6 CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4972): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4975): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4976): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4997): HGR6 CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5000): HGR6 CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5049): CG2R CG2R CG33 HGA3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5785): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5788): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5789): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5808): NG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5834): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5838): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5843): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5846): CG2R CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5850): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5855): CG2R CG2R NG2R HGP1 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> - - VCLOSE: Closing unit 99 with status "KEEP" - - RETURNING TO INPUT STREAM 5 - - CHARMM> - - CHARMM> ! Read PSF and Coordinates - CHARMM> open read unit 10 card name step1_pdbreader.psf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step1_pdbreader.psf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/step1_pdbreader.psf - - CHARMM> read psf unit 10 card - MAINIO> Protein structure file being read from unit 10. - PSFRD2> Reading PSF in the expanded format. - TITLE> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J - TITLE> * READ PDB, MANIPULATE STRUCTURE IF NEEDED, AND GENERATE TOPOLOGY FILE - TITLE> * DATE: 4/13/21 5: 9: 0 CREATED BY USER: apache - TITLE> * - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 1 Number of residues = 1 - Number of atoms = 18 Number of groups = 1 - Number of bonds = 19 Number of angles = 31 - Number of dihedrals = 42 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 0 Number of HB donors = 0 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> open read unit 10 card name step1_pdbreader.crd - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step1_pdbreader.crd:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/step1_pdbreader.crd - - CHARMM> read coor unit 10 card - SPATIAL COORDINATES BEING READ FROM UNIT 10 - TITLE> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J - TITLE> * READ PDB, MANIPULATE STRUCTURE IF NEEDED, AND GENERATE TOPOLOGY FILE - TITLE> * DATE: 4/13/21 5: 9: 0 CREATED BY USER: APACHE - TITLE> * - - CHARMM> - - CHARMM> ! determine the molecular extent - CHARMM> coor orient - - ORIENT THE COORDINATES TO ALIGN WITH AXIS - - MOMENTS - 51.47569437 0.58266929 18.55152233 - 54.09708904 -11.88062270 - 11.34692866 - - Transpose of the rotation matrix - 0.399582 -0.585578 0.705289 - 0.052077 0.782638 0.620294 - -0.915217 -0.211130 0.343224 - CENTER OF ATOMS BEFORE TRANSLATION 5.18660 -7.67499 21.86829 - AXIS OF ROTATION IS 0.430847 -0.839752 -0.330435 ANGLE IS 74.77 - - ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. - - - CHARMM> coor stat sele all end - SELRPN> 18 atoms have been selected out of 18 - STATISTICS FOR 18 SELECTED ATOMS: - XMIN = -3.762298 XMAX = 2.786173 XAVE = 0.000000 - YMIN = -3.159521 YMAX = 2.452322 YAVE = 0.000000 - ZMIN = -0.798598 ZMAX = 0.990537 ZAVE = 0.000000 - WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 - - CHARMM> - - CHARMM> calc Xinit = int ( ( ?Xmax - ?Xmin ) + 2 * 10 ) + 1 - RDCMND substituted energy or value "?XMAX" to "2.78617299" - RDCMND substituted energy or value "?XMIN" to "-3.76229771" -Evaluating: INT((2.78617299--3.76229771)+2*10)+1 - Parameter: XINIT <- "27" - - CHARMM> calc Yinit = int ( ( ?Ymax - ?Ymin ) + 2 * 10 ) + 1 - RDCMND substituted energy or value "?YMAX" to "2.4523224" - RDCMND substituted energy or value "?YMIN" to "-3.15952103" -Evaluating: INT((2.4523224--3.15952103)+2*10)+1 - Parameter: YINIT <- "26" - - CHARMM> calc Zinit = int ( ( ?Zmax - ?Zmin ) + 2 * 10 ) + 1 - RDCMND substituted energy or value "?ZMAX" to "0.990537321" - RDCMND substituted energy or value "?ZMIN" to "-0.798598334" -Evaluating: INT((0.990537321--0.798598334)+2*10)+1 - Parameter: ZINIT <- "22" - - CHARMM> calc Lbox = @Xinit - Parameter: XINIT -> "27" -Evaluating: 27 - Parameter: LBOX <- "27" - - CHARMM> if Yinit .gt. @Lbox calc Lbox = @Yinit - Parameter: LBOX -> "27" - Parameter: YINIT -> "26" - Comparing "26" and "27". - IF test evaluated as false. Skipping command - - CHARMM> if Zinit .gt. @Lbox calc Lbox = @Zinit - Parameter: LBOX -> "27" - Parameter: ZINIT -> "22" - Comparing "22" and "27". - IF test evaluated as false. Skipping command - - CHARMM> - - CHARMM> calc Xinit = @Lbox - Parameter: LBOX -> "27" -Evaluating: 27 - Parameter: XINIT <- "27" - - CHARMM> calc Yinit = @Lbox - Parameter: LBOX -> "27" -Evaluating: 27 - Parameter: YINIT <- "27" - - CHARMM> calc Zinit = @Lbox - Parameter: LBOX -> "27" -Evaluating: 27 - Parameter: ZINIT <- "27" - - CHARMM> calc Rinit = @Lbox / 2.0 - Parameter: LBOX -> "27" -Evaluating: 27/2.0 - Parameter: RINIT <- "13.5" - - CHARMM> calc xcen = 0.0 -Evaluating: 0.0 - Parameter: XCEN <- "0" - - CHARMM> calc ycen = 0.0 -Evaluating: 0.0 - Parameter: YCEN <- "0" - - CHARMM> calc zcen = 0.0 -Evaluating: 0.0 - Parameter: ZCEN <- "0" - - CHARMM> - - CHARMM> delete atom sele all end - SELRPN> 18 atoms have been selected out of 18 - - Message from MAPIC: Atom numbers are changed. - - Message from MAPIC: 1 residues deleted. - - Message from MAPIC: 1 segments deleted. - DELTIC: 19 bonds deleted - DELTIC: 31 angles deleted - DELTIC: 42 dihedrals deleted - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 0 Number of residues = 0 - Number of atoms = 0 Number of groups = 0 - Number of bonds = 0 Number of angles = 0 - Number of dihedrals = 0 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 0 Number of HB donors = 0 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> ! parameters for water box & image (crystal) - CHARMM> - - CHARMM> calc BoxSizeX = @Xinit - Parameter: XINIT -> "27" -Evaluating: 27 - Parameter: BOXSIZEX <- "27" - - CHARMM> calc BoxSizeY = @Yinit - Parameter: YINIT -> "27" -Evaluating: 27 - Parameter: BOXSIZEY <- "27" - - CHARMM> calc BoxSizeZ = @Zinit - Parameter: ZINIT -> "27" -Evaluating: 27 - Parameter: BOXSIZEZ <- "27" - - CHARMM> - - CHARMM> set XTLtype = ORTHorhombic - Parameter: XTLTYPE <- "ORTHORHOMBIC" - - CHARMM> if BoxSizeX .eq. @BoxSizeY if BoxSizeX .ne. @BoxSizeZ set XTLtype = TETRagonal - Parameter: BOXSIZEY -> "27" - Parameter: BOXSIZEZ -> "27" - Comparing "27" and "27". - IF test evaluated as true. Performing command - Comparing "27" and "27". - IF test evaluated as false. Skipping command - - CHARMM> if BoxSizeX .eq. @BoxSizeY if BoxSizeX .eq. @BoxSizeZ set XTLtype = CUBIc - Parameter: BOXSIZEY -> "27" - Parameter: BOXSIZEZ -> "27" - Comparing "27" and "27". - IF test evaluated as true. Performing command - Comparing "27" and "27". - IF test evaluated as true. Performing command - Parameter: XTLTYPE <- "CUBIC" - - CHARMM> set A = @BoxSizeX - Parameter: BOXSIZEX -> "27" - Parameter: A <- "27" - - CHARMM> set B = @BoxSizeY - Parameter: BOXSIZEY -> "27" - Parameter: B <- "27" - - CHARMM> set C = @BoxSizeZ - Parameter: BOXSIZEZ -> "27" - Parameter: C <- "27" - - CHARMM> set Alpha = 90.0 - Parameter: ALPHA <- "90.0" - - CHARMM> set Beta = 90.0 - Parameter: BETA <- "90.0" - - CHARMM> set Gamma = 90.0 - Parameter: GAMMA <- "90.0" - - CHARMM> - - CHARMM> ! a pre-equilibrated water cubic box with L=18.8560 - CHARMM> set L 18.8560 - Parameter: L <- "18.8560" - - CHARMM> - - CHARMM> ! number of boxes along XYZ-directions - CHARMM> calc Xnum = int(@BoxSizeX/@L) + 1 - Parameter: BOXSIZEX -> "27" - Parameter: L -> "18.8560" -Evaluating: INT(27/18.8560)+1 - Parameter: XNUM <- "2" - - CHARMM> calc Ynum = int(@BoxSizeY/@L) + 1 - Parameter: BOXSIZEY -> "27" - Parameter: L -> "18.8560" -Evaluating: INT(27/18.8560)+1 - Parameter: YNUM <- "2" - - CHARMM> calc Znum = int(@BoxSizeZ/@L) + 1 - Parameter: BOXSIZEZ -> "27" - Parameter: L -> "18.8560" -Evaluating: INT(27/18.8560)+1 - Parameter: ZNUM <- "2" - - CHARMM> - - CHARMM> ! base unit of water box - CHARMM> read sequence TIP3 216 - - CHARMM> generate W000 setup noangle nodihedral - NO PATCHING WILL BE DONE ON THE FIRST RESIDUE - NO PATCHING WILL BE DONE ON THE LAST RESIDUE - GENPSF> Segment 1 has been generated. Its identifier is W000. - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 1 Number of residues = 216 - Number of atoms = 648 Number of groups = 216 - Number of bonds = 648 Number of angles = 216 - Number of dihedrals = 0 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 216 Number of HB donors = 432 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> open read unit 10 card name toppar/tip216.crd - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/tip216.crd:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/tip216.crd - - CHARMM> read coor unit 10 card - SPATIAL COORDINATES BEING READ FROM UNIT 10 - TITLE> * THIS IS A BOX OF 216 3-SITE WATER MOLECULES IN THE EXPERIMENTAL - TITLE> * GEOMETRY. IT WAS CONSTRUCTED FROM AN EQUILIBRATED - TITLE> * CONFIGURATION OF TIP4P (4-SITE WATER MODEL OF JORGENSON) - TITLE> * WATERS AT 1 ATM PRESSURE AND A DENSITY OF 0.0334 MOLECULES/A**-3. - TITLE> * THE BOX EDGELENGTH IS 18.856 A. THE MINIMUM IMAGE PERIODIC - TITLE> * BOUNDARY ENERGY FOR THIS CONFIGURATION USING THE TIP4P - TITLE> * POTENTIALS IS -2150.6833 KCAL/MOL. - TITLE> * - - CHARMM> close unit 10 - VCLOSE: Closing unit 10 with status "KEEP" - - CHARMM> - - CHARMM> - - CHARMM> coor stat sele type OH2 end - SELRPN> 216 atoms have been selected out of 648 - STATISTICS FOR 216 SELECTED ATOMS: - XMIN = -9.373790 XMAX = 9.334460 XAVE = 0.170611 - YMIN = -9.396060 YMAX = 9.426610 YAVE = -0.069316 - ZMIN = -9.415770 ZMAX = 9.381960 ZAVE = 0.121805 - WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 - - CHARMM> calc Lhalf = @L / 2.0 - Parameter: L -> "18.8560" -Evaluating: 18.8560/2.0 - Parameter: LHALF <- "9.428" - - CHARMM> coor trans xdir 1.0 dist @Lhalf - Parameter: LHALF -> "9.428" - TRANSLATION VECTOR 9.428000 0.000000 0.000000 - SELECTED COORDINATES TRANSLATED IN THE MAIN SET. - - - CHARMM> coor trans ydir 1.0 dist @Lhalf - Parameter: LHALF -> "9.428" - TRANSLATION VECTOR 0.000000 9.428000 0.000000 - SELECTED COORDINATES TRANSLATED IN THE MAIN SET. - - - CHARMM> coor trans zdir 1.0 dist @Lhalf - Parameter: LHALF -> "9.428" - TRANSLATION VECTOR 0.000000 0.000000 9.428000 - SELECTED COORDINATES TRANSLATED IN THE MAIN SET. - - - CHARMM> coor stat sele type OH2 end - SELRPN> 216 atoms have been selected out of 648 - STATISTICS FOR 216 SELECTED ATOMS: - XMIN = 0.054210 XMAX = 18.762460 XAVE = 9.598611 - YMIN = 0.031940 YMAX = 18.854610 YAVE = 9.358684 - ZMIN = 0.012230 ZMAX = 18.809960 ZAVE = 9.549805 - WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 - - CHARMM> - - CHARMM> ! planar water box unit (XY) - CHARMM> - - CHARMM> set J2 1 - Parameter: J2 <- "1" - - CHARMM> label DO_2 - - CHARMM> set J1 1 - Parameter: J1 <- "1" - - CHARMM> label DO_1 - - CHARMM> - - CHARMM> calc wsegid = ( @J2 - 1 ) * @Xnum + @J1 - Parameter: J2 -> "1" - Parameter: XNUM -> "2" - Parameter: J1 -> "1" -Evaluating: (1-1)*2+1 - Parameter: WSEGID <- "1" - - CHARMM> - - CHARMM> read sequence TIP3 216 - - CHARMM> generate W@wsegid setup noangle nodihedral - Parameter: WSEGID -> "1" - NO PATCHING WILL BE DONE ON THE FIRST RESIDUE - NO PATCHING WILL BE DONE ON THE LAST RESIDUE - GENPSF> Segment 2 has been generated. Its identifier is W1. - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 2 Number of residues = 432 - Number of atoms = 1296 Number of groups = 432 - Number of bonds = 1296 Number of angles = 432 - Number of dihedrals = 0 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 432 Number of HB donors = 864 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> coor duplicate select segid W000 end select segid W@wsegid end - Parameter: WSEGID -> "1" - SELRPN> 648 atoms have been selected out of 1296 - SELRPN> 648 atoms have been selected out of 1296 - - CHARMM> - - CHARMM> calc X = @L * ( @J1 - 1 ) ! mult X by @J1 - Parameter: L -> "18.8560" - Parameter: J1 -> "1" -Evaluating: 18.8560*(1-1) - Parameter: X <- "0" - - CHARMM> calc Y = @L * ( @J2 - 1 ) ! mult Y by @J2 - Parameter: L -> "18.8560" - Parameter: J2 -> "1" -Evaluating: 18.8560*(1-1) - Parameter: Y <- "0" - - CHARMM> - - CHARMM> coor trans xdir @X ydir @Y select segid W@wsegid end - Parameter: X -> "0" - Parameter: Y -> "0" - Parameter: WSEGID -> "1" - SELRPN> 648 atoms have been selected out of 1296 - TRANSLATION VECTOR 0.000000 0.000000 0.000000 - SELECTED COORDINATES TRANSLATED IN THE MAIN SET. - - - CHARMM> - - CHARMM> incr J1 by 1 - Parameter: J1 <- "2" - - CHARMM> if J1 le @Xnum goto DO_1 - Parameter: XNUM -> "2" - Comparing "2" and "2". - IF test evaluated as true. Performing command - - CHARMM> - - CHARMM> calc wsegid = ( @J2 - 1 ) * @Xnum + @J1 - Parameter: J2 -> "1" - Parameter: XNUM -> "2" - Parameter: J1 -> "2" -Evaluating: (1-1)*2+2 - Parameter: WSEGID <- "2" - - CHARMM> - - CHARMM> read sequence TIP3 216 - - CHARMM> generate W@wsegid setup noangle nodihedral - Parameter: WSEGID -> "2" - NO PATCHING WILL BE DONE ON THE FIRST RESIDUE - NO PATCHING WILL BE DONE ON THE LAST RESIDUE - GENPSF> Segment 3 has been generated. Its identifier is W2. - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 3 Number of residues = 648 - Number of atoms = 1944 Number of groups = 648 - Number of bonds = 1944 Number of angles = 648 - Number of dihedrals = 0 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 648 Number of HB donors = 1296 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> coor duplicate select segid W000 end select segid W@wsegid end - Parameter: WSEGID -> "2" - SELRPN> 648 atoms have been selected out of 1944 - SELRPN> 648 atoms have been selected out of 1944 - - CHARMM> - - CHARMM> calc X = @L * ( @J1 - 1 ) ! mult X by @J1 - Parameter: L -> "18.8560" - Parameter: J1 -> "2" -Evaluating: 18.8560*(2-1) - Parameter: X <- "18.856" - - CHARMM> calc Y = @L * ( @J2 - 1 ) ! mult Y by @J2 - Parameter: L -> "18.8560" - Parameter: J2 -> "1" -Evaluating: 18.8560*(1-1) - Parameter: Y <- "0" - - CHARMM> - - CHARMM> coor trans xdir @X ydir @Y select segid W@wsegid end - Parameter: X -> "18.856" - Parameter: Y -> "0" - Parameter: WSEGID -> "2" - SELRPN> 648 atoms have been selected out of 1944 - TRANSLATION VECTOR 18.856000 0.000000 0.000000 - SELECTED COORDINATES TRANSLATED IN THE MAIN SET. - - - CHARMM> - - CHARMM> incr J1 by 1 - Parameter: J1 <- "3" - - CHARMM> if J1 le @Xnum goto DO_1 - Parameter: XNUM -> "2" - Comparing "3" and "2". - IF test evaluated as false. Skipping command - - CHARMM> incr J2 by 1 - Parameter: J2 <- "2" - - CHARMM> if J2 le @Ynum goto DO_2 - Parameter: YNUM -> "2" - Comparing "2" and "2". - IF test evaluated as true. Performing command - - CHARMM> set J1 1 - Parameter: J1 <- "1" - - CHARMM> label DO_1 - - CHARMM> - - CHARMM> calc wsegid = ( @J2 - 1 ) * @Xnum + @J1 - Parameter: J2 -> "2" - Parameter: XNUM -> "2" - Parameter: J1 -> "1" -Evaluating: (2-1)*2+1 - Parameter: WSEGID <- "3" - - CHARMM> - - CHARMM> read sequence TIP3 216 - - CHARMM> generate W@wsegid setup noangle nodihedral - Parameter: WSEGID -> "3" - NO PATCHING WILL BE DONE ON THE FIRST RESIDUE - NO PATCHING WILL BE DONE ON THE LAST RESIDUE - GENPSF> Segment 4 has been generated. Its identifier is W3. - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 4 Number of residues = 864 - Number of atoms = 2592 Number of groups = 864 - Number of bonds = 2592 Number of angles = 864 - Number of dihedrals = 0 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 864 Number of HB donors = 1728 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> coor duplicate select segid W000 end select segid W@wsegid end - Parameter: WSEGID -> "3" - SELRPN> 648 atoms have been selected out of 2592 - SELRPN> 648 atoms have been selected out of 2592 - - CHARMM> - - CHARMM> calc X = @L * ( @J1 - 1 ) ! mult X by @J1 - Parameter: L -> "18.8560" - Parameter: J1 -> "1" -Evaluating: 18.8560*(1-1) - Parameter: X <- "0" - - CHARMM> calc Y = @L * ( @J2 - 1 ) ! mult Y by @J2 - Parameter: L -> "18.8560" - Parameter: J2 -> "2" -Evaluating: 18.8560*(2-1) - Parameter: Y <- "18.856" - - CHARMM> - - CHARMM> coor trans xdir @X ydir @Y select segid W@wsegid end - Parameter: X -> "0" - Parameter: Y -> "18.856" - Parameter: WSEGID -> "3" - SELRPN> 648 atoms have been selected out of 2592 - TRANSLATION VECTOR 0.000000 18.856000 0.000000 - SELECTED COORDINATES TRANSLATED IN THE MAIN SET. - - - CHARMM> - - CHARMM> incr J1 by 1 - Parameter: J1 <- "2" - - CHARMM> if J1 le @Xnum goto DO_1 - Parameter: XNUM -> "2" - Comparing "2" and "2". - IF test evaluated as true. Performing command - - CHARMM> - - CHARMM> calc wsegid = ( @J2 - 1 ) * @Xnum + @J1 - Parameter: J2 -> "2" - Parameter: XNUM -> "2" - Parameter: J1 -> "2" -Evaluating: (2-1)*2+2 - Parameter: WSEGID <- "4" - - CHARMM> - - CHARMM> read sequence TIP3 216 - - CHARMM> generate W@wsegid setup noangle nodihedral - Parameter: WSEGID -> "4" - NO PATCHING WILL BE DONE ON THE FIRST RESIDUE - NO PATCHING WILL BE DONE ON THE LAST RESIDUE - GENPSF> Segment 5 has been generated. Its identifier is W4. - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 5 Number of residues = 1080 - Number of atoms = 3240 Number of groups = 1080 - Number of bonds = 3240 Number of angles = 1080 - Number of dihedrals = 0 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 1080 Number of HB donors = 2160 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> coor duplicate select segid W000 end select segid W@wsegid end - Parameter: WSEGID -> "4" - SELRPN> 648 atoms have been selected out of 3240 - SELRPN> 648 atoms have been selected out of 3240 - - CHARMM> - - CHARMM> calc X = @L * ( @J1 - 1 ) ! mult X by @J1 - Parameter: L -> "18.8560" - Parameter: J1 -> "2" -Evaluating: 18.8560*(2-1) - Parameter: X <- "18.856" - - CHARMM> calc Y = @L * ( @J2 - 1 ) ! mult Y by @J2 - Parameter: L -> "18.8560" - Parameter: J2 -> "2" -Evaluating: 18.8560*(2-1) - Parameter: Y <- "18.856" - - CHARMM> - - CHARMM> coor trans xdir @X ydir @Y select segid W@wsegid end - Parameter: X -> "18.856" - Parameter: Y -> "18.856" - Parameter: WSEGID -> "4" - SELRPN> 648 atoms have been selected out of 3240 - TRANSLATION VECTOR 18.856000 18.856000 0.000000 - SELECTED COORDINATES TRANSLATED IN THE MAIN SET. - - - CHARMM> - - CHARMM> incr J1 by 1 - Parameter: J1 <- "3" - - CHARMM> if J1 le @Xnum goto DO_1 - Parameter: XNUM -> "2" - Comparing "3" and "2". - IF test evaluated as false. Skipping command - - CHARMM> incr J2 by 1 - Parameter: J2 <- "3" - - CHARMM> if J2 le @Ynum goto DO_2 - Parameter: YNUM -> "2" - Comparing "3" and "2". - IF test evaluated as false. Skipping command - - CHARMM> - - CHARMM> define junk sele .byres. ( ( type OH2 ) .and. - - CHARMM> ( prop X .gt. @BoxSizeX .or. - - CHARMM> prop Y .gt. @BoxSizeY ) ) end - Parameter: BOXSIZEX -> "27" - Parameter: BOXSIZEY -> "27" - SELRPN> 1263 atoms have been selected out of 3240 - - CHARMM> if ?nsel .gt. 0 delete atoms sele junk end - RDCMND substituted energy or value "?NSEL" to "1263" - Comparing "1263" and "0". - IF test evaluated as true. Performing command - SELRPN> 1263 atoms have been selected out of 3240 - - Message from MAPIC: Atom numbers are changed. - - Message from MAPIC: 421 residues deleted. - DELTIC: 1263 bonds deleted - DELTIC: 421 angles deleted - DELTIC: 842 donors deleted - DELTIC: 421 acceptors deleted - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 5 Number of residues = 659 - Number of atoms = 1977 Number of groups = 659 - Number of bonds = 1977 Number of angles = 659 - Number of dihedrals = 0 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 659 Number of HB donors = 1318 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> define solv sele .byres. type OH2 end - SELRPN> 1977 atoms have been selected out of 1977 - - CHARMM> if ?nsel .eq. 0 stop ! ABNORMAL TERMINATION: Too small box size - RDCMND substituted energy or value "?NSEL" to "1977" - Comparing "1977" and "0". - IF test evaluated as false. Skipping command - - CHARMM> - - CHARMM> delete atom sele segid W000 end - SELRPN> 648 atoms have been selected out of 1977 - - Message from MAPIC: Atom numbers are changed. - - Message from MAPIC: 216 residues deleted. - - Message from MAPIC: 1 segments deleted. - DELTIC: 648 bonds deleted - DELTIC: 216 angles deleted - DELTIC: 432 donors deleted - DELTIC: 216 acceptors deleted - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 4 Number of residues = 443 - Number of atoms = 1329 Number of groups = 443 - Number of bonds = 1329 Number of angles = 443 - Number of dihedrals = 0 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 443 Number of HB donors = 886 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> open write unit 10 card name water_tmp.crd - VOPEN> Attempting to open::water_tmp.crd:: - OPNLGU> Unit 10 opened for WRITE access to /home/charmm-gui/data/www/1830487955/water_tmp.crd - - CHARMM> write coor unit 10 card - RDTITL> - RDTITL> No title read. - VCLOSE: Closing unit 10 with status "KEEP" - - CHARMM> - - CHARMM> delete atom sele all end - SELRPN> 1329 atoms have been selected out of 1329 - - Message from MAPIC: Atom numbers are changed. - - Message from MAPIC: 443 residues deleted. - - Message from MAPIC: 4 segments deleted. - DELTIC: 1329 bonds deleted - DELTIC: 443 angles deleted - DELTIC: 886 donors deleted - DELTIC: 443 acceptors deleted - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 0 Number of residues = 0 - Number of atoms = 0 Number of groups = 0 - Number of bonds = 0 Number of angles = 0 - Number of dihedrals = 0 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 0 Number of HB donors = 0 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> ! generate water box by stacking planar water boxes along Z - CHARMM> - - CHARMM> set J3 1 - Parameter: J3 <- "1" - - CHARMM> label DO_3 - - CHARMM> - - CHARMM> open read card unit 10 name water_tmp.crd - VOPEN> Attempting to open::water_tmp.crd:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/water_tmp.crd - - CHARMM> read sequence coor card unit 10 - **** Warning **** The following extraneous characters - were found while command processing in CHARMM - CARD - MAINIO> Sequence information being read from unit 10. - TITLE> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J - TITLE> * GENERATES WATER BOX - TITLE> * DATE: 4/13/21 5: 9:25 CREATED BY USER: APACHE - TITLE> * - - RESIDUE SEQUENCE -- 443 RESIDUES - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 - - CHARMM> generate Wz@J3 setup warn noangle nodihedral - Parameter: J3 -> "1" - NO PATCHING WILL BE DONE ON THE FIRST RESIDUE - NO PATCHING WILL BE DONE ON THE LAST RESIDUE - GENPSF> Segment 1 has been generated. Its identifier is WZ1. - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 1 Number of residues = 443 - Number of atoms = 1329 Number of groups = 443 - Number of bonds = 1329 Number of angles = 443 - Number of dihedrals = 0 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 443 Number of HB donors = 886 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> open read unit 10 card name water_tmp.crd - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::water_tmp.crd:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/water_tmp.crd - - CHARMM> read coor unit 10 card append - SPATIAL COORDINATES BEING READ FROM UNIT 10 - TITLE> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J - TITLE> * GENERATES WATER BOX - TITLE> * DATE: 4/13/21 5: 9:25 CREATED BY USER: APACHE - TITLE> * - - CHARMM> - - CHARMM> calc Z = @L * ( @J3 - 1 ) ! mult Y by @J3 - Parameter: L -> "18.8560" - Parameter: J3 -> "1" -Evaluating: 18.8560*(1-1) - Parameter: Z <- "0" - - CHARMM> coor trans zdir @Z select segid Wz@J3 end - Parameter: Z -> "0" - Parameter: J3 -> "1" - SELRPN> 1329 atoms have been selected out of 1329 - TRANSLATION VECTOR 0.000000 0.000000 0.000000 - SELECTED COORDINATES TRANSLATED IN THE MAIN SET. - - - CHARMM> - - CHARMM> incr J3 by 1 - Parameter: J3 <- "2" - - CHARMM> if J3 le @Znum goto DO_3 - Parameter: ZNUM -> "2" - Comparing "2" and "2". - IF test evaluated as true. Performing command - - CHARMM> - - CHARMM> open read card unit 10 name water_tmp.crd - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::water_tmp.crd:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/water_tmp.crd - - CHARMM> read sequence coor card unit 10 - **** Warning **** The following extraneous characters - were found while command processing in CHARMM - CARD - MAINIO> Sequence information being read from unit 10. - TITLE> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J - TITLE> * GENERATES WATER BOX - TITLE> * DATE: 4/13/21 5: 9:25 CREATED BY USER: APACHE - TITLE> * - - RESIDUE SEQUENCE -- 443 RESIDUES - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 TIP3 - TIP3 TIP3 TIP3 - - CHARMM> generate Wz@J3 setup warn noangle nodihedral - Parameter: J3 -> "2" - NO PATCHING WILL BE DONE ON THE FIRST RESIDUE - NO PATCHING WILL BE DONE ON THE LAST RESIDUE - GENPSF> Segment 2 has been generated. Its identifier is WZ2. - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 2 Number of residues = 886 - Number of atoms = 2658 Number of groups = 886 - Number of bonds = 2658 Number of angles = 886 - Number of dihedrals = 0 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 886 Number of HB donors = 1772 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> open read unit 10 card name water_tmp.crd - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::water_tmp.crd:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/water_tmp.crd - - CHARMM> read coor unit 10 card append - SPATIAL COORDINATES BEING READ FROM UNIT 10 - A RESIDUE OFFSET OF 443 WILL BE USED. - INFO: A subset of total atoms will be read. - - TITLE> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J - TITLE> * GENERATES WATER BOX - TITLE> * DATE: 4/13/21 5: 9:25 CREATED BY USER: APACHE - TITLE> * - - CHARMM> - - CHARMM> calc Z = @L * ( @J3 - 1 ) ! mult Y by @J3 - Parameter: L -> "18.8560" - Parameter: J3 -> "2" -Evaluating: 18.8560*(2-1) - Parameter: Z <- "18.856" - - CHARMM> coor trans zdir @Z select segid Wz@J3 end - Parameter: Z -> "18.856" - Parameter: J3 -> "2" - SELRPN> 1329 atoms have been selected out of 2658 - TRANSLATION VECTOR 0.000000 0.000000 18.856000 - SELECTED COORDINATES TRANSLATED IN THE MAIN SET. - - - CHARMM> - - CHARMM> incr J3 by 1 - Parameter: J3 <- "3" - - CHARMM> if J3 le @Znum goto DO_3 - Parameter: ZNUM -> "2" - Comparing "3" and "2". - IF test evaluated as false. Skipping command - - CHARMM> - - CHARMM> define junk sele .byres. ( ( type OH2 ) .and. - - CHARMM> ( prop Z .gt. @BoxSizeZ ) ) end - Parameter: BOXSIZEZ -> "27" - SELRPN> 777 atoms have been selected out of 2658 - - CHARMM> if ?nsel .gt. 0 delete atoms sele junk end - RDCMND substituted energy or value "?NSEL" to "777" - Comparing "777" and "0". - IF test evaluated as true. Performing command - SELRPN> 777 atoms have been selected out of 2658 - - Message from MAPIC: Atom numbers are changed. - - Message from MAPIC: 259 residues deleted. - DELTIC: 777 bonds deleted - DELTIC: 259 angles deleted - DELTIC: 518 donors deleted - DELTIC: 259 acceptors deleted - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 2 Number of residues = 627 - Number of atoms = 1881 Number of groups = 627 - Number of bonds = 1881 Number of angles = 627 - Number of dihedrals = 0 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 627 Number of HB donors = 1254 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> coor stat sele type OH2 end - SELRPN> 627 atoms have been selected out of 1881 - STATISTICS FOR 627 SELECTED ATOMS: - XMIN = 0.054210 XMAX = 26.977870 XAVE = 13.609883 - YMIN = 0.031940 YMAX = 26.876890 YAVE = 13.495944 - ZMIN = 0.012230 ZMAX = 26.872850 ZAVE = 13.454565 - WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 - - CHARMM> coor orient norotation - - ORIENT THE COORDINATES TO ALIGN WITH AXIS - - CENTER OF ATOMS BEFORE TRANSLATION 13.61237 13.49482 13.43290 - SELECTED COORDINATES TRANSLATED IN THE MAIN SET. - - - CHARMM> coor stat sele type OH2 end - SELRPN> 627 atoms have been selected out of 1881 - STATISTICS FOR 627 SELECTED ATOMS: - XMIN = -13.558155 XMAX = 13.365505 XAVE = -0.002483 - YMIN = -13.462875 YMAX = 13.382075 YAVE = 0.001128 - ZMIN = -13.420666 ZMAX = 13.439954 ZAVE = 0.021669 - WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 - - CHARMM> - - CHARMM> ! - CHARMM> !Shaping the box - CHARMM> ! - CHARMM> - - CHARMM> COOR CONVERT ALIGNED SYMMETRIC @A @B @C @alpha @beta @gamma - Parameter: A -> "27" - Parameter: B -> "27" - Parameter: C -> "27" - Parameter: ALPHA -> "90.0" - Parameter: BETA -> "90.0" - Parameter: GAMMA -> "90.0" - - CHARMM> coor copy comp - SELECTED COORDINATES COPIED TO THE COMPARISON SET. - - - CHARMM> - - CHARMM> CRYSTAL DEFINE @XTLtype @A @B @C @alpha @beta @gamma - Parameter: XTLTYPE -> "CUBIC" - Parameter: A -> "27" - Parameter: B -> "27" - Parameter: C -> "27" - Parameter: ALPHA -> "90.0" - Parameter: BETA -> "90.0" - Parameter: GAMMA -> "90.0" - Crystal Parameters : Crystal Type = CUBI - A = 27.00000 B = 27.00000 C = 27.00000 - Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000 - - CHARMM> CRYSTAL BUILD NOPER 0 CUTOFF 2.0 - XBUILD> Building all transformations with a minimum atom-atom - contact distance of less than 2.00 Angstroms. - - Range of Grid Search for Transformation 1 : - Lattice Vector A -2 TO 2 - Lattice Vector B -2 TO 2 - Lattice Vector C -2 TO 2 - - - The number of transformations generated = 14 - - - Number Symop A B C Distance - - 1 1 0 0 -1 2.0022 - 2 1 0 1 -1 2.1576 - 3 1 -1 -1 0 2.2828 - 4 1 -1 0 0 1.8527 - 5 1 -1 1 0 2.3598 - 6 1 0 -1 0 2.0796 - 7 1 0 1 0 2.0796 - 8 1 -1 0 1 3.1901 - 9 1 0 -1 1 2.1576 - 10 1 0 0 1 2.0022 - 11 1 1 1 0 2.2828 - 12 1 1 0 0 1.8527 - 13 1 1 -1 0 2.3598 - 14 1 1 0 -1 3.1901 - THERE ARE NO ROTATIONS FOR THIS TRANSFORMATION SET - 14 Transformations have been processed. - - - CHARMM> - - CHARMM> !Image centering by residue - CHARMM> IMAGE BYRESID XCEN @xcen YCEN @ycen ZCEN @zcen - Parameter: XCEN -> "0" - Parameter: YCEN -> "0" - Parameter: ZCEN -> "0" - IMAGE CENTERING ON FOR SOME ATOMS - - CHARMM> - - CHARMM> nbond ctonnb 2.0 ctofnb 3.0 cutnb 3.0 cutim 3.0 wmin 0.001 - - SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000 - RESIDUE 141 OPERATED ON BY TRANSFORMATION C010 - RESIDUE 153 OPERATED ON BY TRANSFORMATION C007 - RESIDUE 157 OPERATED ON BY TRANSFORMATION C012 - RESIDUE 185 OPERATED ON BY TRANSFORMATION C012 - RESIDUE 215 OPERATED ON BY TRANSFORMATION C007 - RESIDUE 254 OPERATED ON BY TRANSFORMATION C004 - RESIDUE 278 OPERATED ON BY TRANSFORMATION C004 - RESIDUE 284 OPERATED ON BY TRANSFORMATION C007 - RESIDUE 390 OPERATED ON BY TRANSFORMATION C012 - RESIDUE 426 OPERATED ON BY TRANSFORMATION C004 - RESIDUE 472 OPERATED ON BY TRANSFORMATION C001 - RESIDUE 511 OPERATED ON BY TRANSFORMATION C012 - RESIDUE 562 OPERATED ON BY TRANSFORMATION C004 - RESIDUE 583 OPERATED ON BY TRANSFORMATION C001 - RESIDUE 622 OPERATED ON BY TRANSFORMATION C004 - - : updating the image atom lists and remapping - Transformation Atoms Groups Residues Min-Distance - 1 C001 has 183 61 61 0.00 - 2 C002 has 18 6 6 0.28 - 3 C003 has 9 3 3 0.00 - 4 C004 has 219 73 73 0.00 - 5 C005 has 15 5 5 0.07 - 6 C006 has 201 67 67 0.00 - 8 C008 has 15 5 5 0.00 - Total of 2541 atoms and 847 groups and 847 residues were included - - - NONBOND OPTION FLAGS: - ELEC VDW ATOMs CDIElec FSHIft VATOm VFSWIt - BYGRoup NOEXtnd NOEWald - CUTNB = 3.000 CTEXNB =999.000 CTONNB = 2.000 CTOFNB = 3.000 - CGONNB = 0.000 CGOFNB = 10.000 - WMIN = 0.001 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 - NBXMOD = 5 - There are 0 atom pairs and 0 atom exclusions. - There are 0 group pairs and 0 group exclusions. - - ***** LEVEL 1 WARNING FROM ***** - ***** CUTNB and CTOFNB are too close for efficient heuristic update. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - GTNBCT> CUTNB,CTOFNB,CTONNB= 3.0 3.0 2.0 - - ***** LEVEL 1 WARNING FROM ***** - ***** CUTNB,CTOFNB,CTONNB are not in correct order. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - with mode 5 found 1881 exclusions and 0 interactions(1-4) - found 0 group exclusions. - found 0 image group exclusions. - Generating nonbond list with Exclusion mode = 5 - == PRIMARY == SPACE FOR 5318 ATOM PAIRS AND 0 GROUP PAIRS - == PRIMARY == SPACE FOR 7997 ATOM PAIRS AND 0 GROUP PAIRS - - General atom nonbond list generation found: - 5465 ATOM PAIRS WERE FOUND FOR ATOM LIST - 2298 GROUP PAIRS REQUIRED ATOM SEARCHES - - SPACE FOR 2010 ATOM PAIRS AND 0 GROUP PAIRS - - Image nonbond list generation found: - 1080 ATOM PAIRS WERE FOUND FOR ATOM LIST - 0 ATOM PAIRS WERE FOUND FOR ATOM SELF LIST - 499 GROUP PAIRS REQUIRED ATOM SEARCHES - - - CHARMM> CRYSTAL FREE - - CHARMM> - - CHARMM> coor diff comp - SELECTED COORDINATES DIFFERENCED TO THE COMPARISON SET. - - - CHARMM> define junk sele .byres. ( ( prop Xcomp .ne. 0 ) .or. - - CHARMM> ( prop Ycomp .ne. 0 ) .or. - - CHARMM> ( prop Zcomp .ne. 0 ) ) end - SELRPN> 45 atoms have been selected out of 1881 - - CHARMM> if ?nsel .gt. 0 delete atoms sele junk end - RDCMND substituted energy or value "?NSEL" to "45" - Comparing "45" and "0". - IF test evaluated as true. Performing command - SELRPN> 45 atoms have been selected out of 1881 - - Message from MAPIC: Atom numbers are changed. - - Message from MAPIC: 15 residues deleted. - DELTIC: 45 bonds deleted - DELTIC: 15 angles deleted - DELTIC: 30 donors deleted - DELTIC: 15 acceptors deleted - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 2 Number of residues = 612 - Number of atoms = 1836 Number of groups = 612 - Number of bonds = 1836 Number of angles = 612 - Number of dihedrals = 0 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 612 Number of HB donors = 1224 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> COOR CONVERT SYMMETRIC ALIGNED @A @B @C @alpha @beta @gamma - Parameter: A -> "27" - Parameter: B -> "27" - Parameter: C -> "27" - Parameter: ALPHA -> "90.0" - Parameter: BETA -> "90.0" - Parameter: GAMMA -> "90.0" - - CHARMM> - - CHARMM> - - CHARMM> coor stat sele type OH2 end - SELRPN> 612 atoms have been selected out of 1836 - STATISTICS FOR 612 SELECTED ATOMS: - XMIN = -13.485525 XMAX = 13.365505 XAVE = -0.023385 - YMIN = -13.153335 YMAX = 13.382075 YAVE = 0.047716 - ZMIN = -13.420666 ZMAX = 13.439954 ZAVE = -0.009918 - WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 - - CHARMM> set nwater ?nsel - RDCMND substituted energy or value "?NSEL" to "612" - Parameter: NWATER <- "612" - - CHARMM> - - CHARMM> open write unit 10 card name step2.1_waterbox.crd - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step2.1_waterbox.crd:: - OPNLGU> Unit 10 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step2.1_waterbox.crd - - CHARMM> write coor unit 10 card - RDTITL> * EQUILIBRATED WATER - RDTITL> * - VCLOSE: Closing unit 10 with status "KEEP" - - CHARMM> - - CHARMM> open write card unit 2 name step2.1_waterbox.pdb - VOPEN> Attempting to open::step2.1_waterbox.pdb:: - OPNLGU> Unit 2 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step2.1_waterbox.pdb - - CHARMM> write coor pdb unit 2 - RDTITL> * EQUILIBRATED WATER - RDTITL> * - Write CHARMM-pdb format - - CHARMM> - - CHARMM> open write unit 90 card name step2.1_waterbox.str - VOPEN> Attempting to open::step2.1_waterbox.str:: - OPNLGU> Unit 90 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step2.1_waterbox.str - - CHARMM> write title unit 90 - RDTITL> * READ SEQUENCE TIP3 612 - RDTITL> * GENERATE SOLV SETUP NOANGLE NODIHEDRAL - RDTITL> * - - CHARMM> - - CHARMM> open write unit 90 card name step2.1_waterbox.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 90 with status "KEEP" - VOPEN> Attempting to open::step2.1_waterbox.prm:: - OPNLGU> Unit 90 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step2.1_waterbox.prm - - CHARMM> write title unit 90 - RDTITL> * SET BOXTYPE = RECT - RDTITL> * SET XTLTYPE = CUBIC - RDTITL> * SET A = 27 - RDTITL> * SET B = 27 - RDTITL> * SET C = 27 - RDTITL> * SET ALPHA = 90.0 - RDTITL> * SET BETA = 90.0 - RDTITL> * SET GAMMA = 90.0 - RDTITL> * SET XCEN = 0 - RDTITL> * SET YCEN = 0 - RDTITL> * SET ZCEN = 0 - RDTITL> * - - CHARMM> - - CHARMM> stop - VCLOSE: Closing unit 2 with status "KEEP" - VCLOSE: Closing unit 20 with status "KEEP" - VCLOSE: Closing unit 90 with status "KEEP" -$$$$$$ New timer profile $$$$$ - Total time 9.42 Other: 0.00 - - NORMAL TERMINATION BY NORMAL STOP - MOST SEVERE WARNING WAS AT LEVEL 1 - - $$$$$ JOB ACCOUNTING INFORMATION $$$$$ - ELAPSED TIME: 9.42 SECONDS - CPU TIME: 9.40 SECONDS diff --git a/data/benz/waterbox/step2.1_waterbox.pdb b/data/benz/waterbox/step2.1_waterbox.pdb deleted file mode 100644 index 759d3f1c..00000000 --- a/data/benz/waterbox/step2.1_waterbox.pdb +++ /dev/null @@ -1,1840 +0,0 @@ -REMARK EQUILIBRATED WATER -REMARK DATE: 4/13/21 5: 9:25 CREATED BY USER: apache -ATOM 1 OH2 TIP3 1 -1.654 -3.470 -6.481 1.00 0.00 WZ1 -ATOM 2 H1 TIP3 1 -1.565 -2.527 -6.614 1.00 0.00 WZ1 -ATOM 3 H2 TIP3 1 -2.292 -3.746 -7.140 1.00 0.00 WZ1 -ATOM 4 OH2 TIP3 2 -2.721 -4.215 -3.063 1.00 0.00 WZ1 -ATOM 5 H1 TIP3 2 -2.759 -4.862 -2.358 1.00 0.00 WZ1 -ATOM 6 H2 TIP3 2 -3.043 -4.682 -3.834 1.00 0.00 WZ1 -ATOM 7 OH2 TIP3 3 -10.352 -4.601 -1.470 1.00 0.00 WZ1 -ATOM 8 H1 TIP3 3 -10.311 -5.227 -0.746 1.00 0.00 WZ1 -ATOM 9 H2 TIP3 3 -9.649 -3.977 -1.288 1.00 0.00 WZ1 -ATOM 10 OH2 TIP3 4 0.985 -1.276 -4.761 1.00 0.00 WZ1 -ATOM 11 H1 TIP3 4 0.545 -1.997 -4.311 1.00 0.00 WZ1 -ATOM 12 H2 TIP3 4 0.972 -0.556 -4.131 1.00 0.00 WZ1 -ATOM 13 OH2 TIP3 5 -9.429 -0.151 -2.935 1.00 0.00 WZ1 -ATOM 14 H1 TIP3 5 -9.798 -0.953 -3.304 1.00 0.00 WZ1 -ATOM 15 H2 TIP3 5 -8.488 -0.320 -2.888 1.00 0.00 WZ1 -ATOM 16 OH2 TIP3 6 -12.819 -6.491 -7.542 1.00 0.00 WZ1 -ATOM 17 H1 TIP3 6 -13.266 -5.645 -7.560 1.00 0.00 WZ1 -ATOM 18 H2 TIP3 6 -13.380 -7.071 -8.057 1.00 0.00 WZ1 -ATOM 19 OH2 TIP3 7 -12.108 -4.329 -5.416 1.00 0.00 WZ1 -ATOM 20 H1 TIP3 7 -11.895 -5.099 -4.889 1.00 0.00 WZ1 -ATOM 21 H2 TIP3 7 -11.370 -4.239 -6.019 1.00 0.00 WZ1 -ATOM 22 OH2 TIP3 8 -1.903 3.828 -4.549 1.00 0.00 WZ1 -ATOM 23 H1 TIP3 8 -1.283 3.151 -4.822 1.00 0.00 WZ1 -ATOM 24 H2 TIP3 8 -2.111 3.610 -3.641 1.00 0.00 WZ1 -ATOM 25 OH2 TIP3 9 -4.331 -1.783 -2.657 1.00 0.00 WZ1 -ATOM 26 H1 TIP3 9 -4.027 -2.469 -3.251 1.00 0.00 WZ1 -ATOM 27 H2 TIP3 9 -3.610 -1.664 -2.039 1.00 0.00 WZ1 -ATOM 28 OH2 TIP3 10 4.332 -10.182 -1.796 1.00 0.00 WZ1 -ATOM 29 H1 TIP3 10 4.381 -9.572 -1.060 1.00 0.00 WZ1 -ATOM 30 H2 TIP3 10 4.757 -9.721 -2.519 1.00 0.00 WZ1 -ATOM 31 OH2 TIP3 11 -1.190 -7.389 -2.329 1.00 0.00 WZ1 -ATOM 32 H1 TIP3 11 -1.048 -8.335 -2.309 1.00 0.00 WZ1 -ATOM 33 H2 TIP3 11 -1.297 -7.182 -3.258 1.00 0.00 WZ1 -ATOM 34 OH2 TIP3 12 -8.036 -9.287 -5.057 1.00 0.00 WZ1 -ATOM 35 H1 TIP3 12 -7.992 -8.428 -5.475 1.00 0.00 WZ1 -ATOM 36 H2 TIP3 12 -8.493 -9.840 -5.690 1.00 0.00 WZ1 -ATOM 37 OH2 TIP3 13 -0.313 -9.157 -6.656 1.00 0.00 WZ1 -ATOM 38 H1 TIP3 13 0.333 -9.486 -6.031 1.00 0.00 WZ1 -ATOM 39 H2 TIP3 13 0.197 -8.639 -7.279 1.00 0.00 WZ1 -ATOM 40 OH2 TIP3 14 -11.415 -6.891 -4.294 1.00 0.00 WZ1 -ATOM 41 H1 TIP3 14 -10.762 -7.441 -3.862 1.00 0.00 WZ1 -ATOM 42 H2 TIP3 14 -11.392 -7.165 -5.211 1.00 0.00 WZ1 -ATOM 43 OH2 TIP3 15 -6.259 -5.341 -5.079 1.00 0.00 WZ1 -ATOM 44 H1 TIP3 15 -5.643 -5.867 -4.570 1.00 0.00 WZ1 -ATOM 45 H2 TIP3 15 -6.845 -5.981 -5.483 1.00 0.00 WZ1 -ATOM 46 OH2 TIP3 16 4.723 -8.704 0.440 1.00 0.00 WZ1 -ATOM 47 H1 TIP3 16 4.035 -8.046 0.345 1.00 0.00 WZ1 -ATOM 48 H2 TIP3 16 4.739 -8.901 1.377 1.00 0.00 WZ1 -ATOM 49 OH2 TIP3 17 -9.225 -10.370 -0.982 1.00 0.00 WZ1 -ATOM 50 H1 TIP3 17 -9.444 -9.839 -1.749 1.00 0.00 WZ1 -ATOM 51 H2 TIP3 17 -9.893 -10.143 -0.335 1.00 0.00 WZ1 -ATOM 52 OH2 TIP3 18 -1.856 -0.869 -7.439 1.00 0.00 WZ1 -ATOM 53 H1 TIP3 18 -2.152 -1.192 -8.290 1.00 0.00 WZ1 -ATOM 54 H2 TIP3 18 -2.181 0.030 -7.397 1.00 0.00 WZ1 -ATOM 55 OH2 TIP3 19 -6.656 -2.694 -0.695 1.00 0.00 WZ1 -ATOM 56 H1 TIP3 19 -7.396 -2.096 -0.592 1.00 0.00 WZ1 -ATOM 57 H2 TIP3 19 -5.942 -2.140 -1.011 1.00 0.00 WZ1 -ATOM 58 OH2 TIP3 20 1.451 -9.866 -4.675 1.00 0.00 WZ1 -ATOM 59 H1 TIP3 20 1.235 -10.632 -4.143 1.00 0.00 WZ1 -ATOM 60 H2 TIP3 20 2.106 -9.393 -4.162 1.00 0.00 WZ1 -ATOM 61 OH2 TIP3 21 -9.632 -8.477 -3.030 1.00 0.00 WZ1 -ATOM 62 H1 TIP3 21 -9.018 -7.845 -2.657 1.00 0.00 WZ1 -ATOM 63 H2 TIP3 21 -9.120 -8.950 -3.687 1.00 0.00 WZ1 -ATOM 64 OH2 TIP3 22 -8.249 -0.730 0.092 1.00 0.00 WZ1 -ATOM 65 H1 TIP3 22 -8.254 0.150 -0.286 1.00 0.00 WZ1 -ATOM 66 H2 TIP3 22 -9.102 -0.813 0.517 1.00 0.00 WZ1 -ATOM 67 OH2 TIP3 23 -12.128 -1.059 -9.126 1.00 0.00 WZ1 -ATOM 68 H1 TIP3 23 -12.400 -0.830 -10.015 1.00 0.00 WZ1 -ATOM 69 H2 TIP3 23 -12.082 -0.221 -8.666 1.00 0.00 WZ1 -ATOM 70 OH2 TIP3 24 1.497 0.563 -2.413 1.00 0.00 WZ1 -ATOM 71 H1 TIP3 24 0.556 0.621 -2.251 1.00 0.00 WZ1 -ATOM 72 H2 TIP3 24 1.774 1.469 -2.550 1.00 0.00 WZ1 -ATOM 73 OH2 TIP3 25 1.798 -11.151 -0.996 1.00 0.00 WZ1 -ATOM 74 H1 TIP3 25 1.062 -10.540 -1.034 1.00 0.00 WZ1 -ATOM 75 H2 TIP3 25 2.481 -10.736 -1.522 1.00 0.00 WZ1 -ATOM 76 OH2 TIP3 26 -5.199 -13.064 -3.530 1.00 0.00 WZ1 -ATOM 77 H1 TIP3 26 -5.317 -14.012 -3.584 1.00 0.00 WZ1 -ATOM 78 H2 TIP3 26 -6.054 -12.731 -3.257 1.00 0.00 WZ1 -ATOM 79 OH2 TIP3 27 -0.251 2.344 -5.788 1.00 0.00 WZ1 -ATOM 80 H1 TIP3 27 0.175 1.637 -6.273 1.00 0.00 WZ1 -ATOM 81 H2 TIP3 27 0.066 3.145 -6.205 1.00 0.00 WZ1 -ATOM 82 OH2 TIP3 28 0.909 0.245 -7.279 1.00 0.00 WZ1 -ATOM 83 H1 TIP3 28 0.651 -0.445 -7.891 1.00 0.00 WZ1 -ATOM 84 H2 TIP3 28 0.980 -0.198 -6.434 1.00 0.00 WZ1 -ATOM 85 OH2 TIP3 29 2.595 -1.188 1.198 1.00 0.00 WZ1 -ATOM 86 H1 TIP3 29 2.735 -1.780 0.459 1.00 0.00 WZ1 -ATOM 87 H2 TIP3 29 2.762 -0.316 0.842 1.00 0.00 WZ1 -ATOM 88 OH2 TIP3 30 -2.932 -4.226 -9.029 1.00 0.00 WZ1 -ATOM 89 H1 TIP3 30 -3.644 -3.692 -9.381 1.00 0.00 WZ1 -ATOM 90 H2 TIP3 30 -2.241 -4.171 -9.690 1.00 0.00 WZ1 -ATOM 91 OH2 TIP3 31 -2.879 -5.769 -11.991 1.00 0.00 WZ1 -ATOM 92 H1 TIP3 31 -2.178 -5.746 -11.340 1.00 0.00 WZ1 -ATOM 93 H2 TIP3 31 -2.576 -6.397 -12.647 1.00 0.00 WZ1 -ATOM 94 OH2 TIP3 32 4.437 -4.849 -0.736 1.00 0.00 WZ1 -ATOM 95 H1 TIP3 32 3.784 -4.154 -0.647 1.00 0.00 WZ1 -ATOM 96 H2 TIP3 32 4.902 -4.639 -1.546 1.00 0.00 WZ1 -ATOM 97 OH2 TIP3 33 0.473 -4.017 -8.078 1.00 0.00 WZ1 -ATOM 98 H1 TIP3 33 -0.259 -3.789 -7.505 1.00 0.00 WZ1 -ATOM 99 H2 TIP3 33 0.921 -4.731 -7.623 1.00 0.00 WZ1 -ATOM 100 OH2 TIP3 34 0.371 -5.843 0.990 1.00 0.00 WZ1 -ATOM 101 H1 TIP3 34 0.451 -5.079 1.562 1.00 0.00 WZ1 -ATOM 102 H2 TIP3 34 -0.231 -5.564 0.299 1.00 0.00 WZ1 -ATOM 103 OH2 TIP3 35 -7.881 -3.387 -6.195 1.00 0.00 WZ1 -ATOM 104 H1 TIP3 35 -8.212 -3.757 -7.014 1.00 0.00 WZ1 -ATOM 105 H2 TIP3 35 -7.293 -4.057 -5.848 1.00 0.00 WZ1 -ATOM 106 OH2 TIP3 36 -6.515 0.042 -3.514 1.00 0.00 WZ1 -ATOM 107 H1 TIP3 36 -6.609 -0.537 -4.271 1.00 0.00 WZ1 -ATOM 108 H2 TIP3 36 -5.785 -0.330 -3.018 1.00 0.00 WZ1 -ATOM 109 OH2 TIP3 37 -7.515 -4.618 -2.562 1.00 0.00 WZ1 -ATOM 110 H1 TIP3 37 -6.950 -4.497 -3.325 1.00 0.00 WZ1 -ATOM 111 H2 TIP3 37 -7.196 -3.980 -1.923 1.00 0.00 WZ1 -ATOM 112 OH2 TIP3 38 -1.206 0.885 -1.828 1.00 0.00 WZ1 -ATOM 113 H1 TIP3 38 -1.446 1.548 -1.180 1.00 0.00 WZ1 -ATOM 114 H2 TIP3 38 -1.404 0.051 -1.403 1.00 0.00 WZ1 -ATOM 115 OH2 TIP3 39 -6.635 -0.219 2.155 1.00 0.00 WZ1 -ATOM 116 H1 TIP3 39 -6.946 0.564 2.611 1.00 0.00 WZ1 -ATOM 117 H2 TIP3 39 -7.285 -0.372 1.470 1.00 0.00 WZ1 -ATOM 118 OH2 TIP3 40 -0.656 -4.855 -10.393 1.00 0.00 WZ1 -ATOM 119 H1 TIP3 40 -0.076 -4.705 -9.646 1.00 0.00 WZ1 -ATOM 120 H2 TIP3 40 -0.242 -4.384 -11.116 1.00 0.00 WZ1 -ATOM 121 OH2 TIP3 41 -9.715 -4.021 1.384 1.00 0.00 WZ1 -ATOM 122 H1 TIP3 41 -9.644 -3.370 2.082 1.00 0.00 WZ1 -ATOM 123 H2 TIP3 41 -10.605 -3.918 1.049 1.00 0.00 WZ1 -ATOM 124 OH2 TIP3 42 -2.929 1.882 -6.957 1.00 0.00 WZ1 -ATOM 125 H1 TIP3 42 -2.455 2.178 -6.180 1.00 0.00 WZ1 -ATOM 126 H2 TIP3 42 -3.492 2.620 -7.190 1.00 0.00 WZ1 -ATOM 127 OH2 TIP3 43 -8.395 1.853 2.919 1.00 0.00 WZ1 -ATOM 128 H1 TIP3 43 -8.388 1.717 1.971 1.00 0.00 WZ1 -ATOM 129 H2 TIP3 43 -9.311 1.736 3.171 1.00 0.00 WZ1 -ATOM 130 OH2 TIP3 44 3.043 -13.105 -10.580 1.00 0.00 WZ1 -ATOM 131 H1 TIP3 44 2.143 -12.966 -10.285 1.00 0.00 WZ1 -ATOM 132 H2 TIP3 44 3.295 -12.273 -10.982 1.00 0.00 WZ1 -ATOM 133 OH2 TIP3 45 -8.891 -4.317 -8.606 1.00 0.00 WZ1 -ATOM 134 H1 TIP3 45 -9.183 -3.549 -9.097 1.00 0.00 WZ1 -ATOM 135 H2 TIP3 45 -9.566 -4.976 -8.769 1.00 0.00 WZ1 -ATOM 136 OH2 TIP3 46 4.232 1.261 -12.203 1.00 0.00 WZ1 -ATOM 137 H1 TIP3 46 4.306 2.200 -12.033 1.00 0.00 WZ1 -ATOM 138 H2 TIP3 46 5.138 0.956 -12.260 1.00 0.00 WZ1 -ATOM 139 OH2 TIP3 47 -12.798 -1.954 0.209 1.00 0.00 WZ1 -ATOM 140 H1 TIP3 47 -13.299 -1.982 -0.606 1.00 0.00 WZ1 -ATOM 141 H2 TIP3 47 -12.793 -2.860 0.519 1.00 0.00 WZ1 -ATOM 142 OH2 TIP3 48 -13.048 0.826 -2.907 1.00 0.00 WZ1 -ATOM 143 H1 TIP3 48 -12.102 0.682 -2.926 1.00 0.00 WZ1 -ATOM 144 H2 TIP3 48 -13.160 1.610 -2.370 1.00 0.00 WZ1 -ATOM 145 OH2 TIP3 49 5.150 1.492 2.775 1.00 0.00 WZ1 -ATOM 146 H1 TIP3 49 5.101 0.537 2.738 1.00 0.00 WZ1 -ATOM 147 H2 TIP3 49 4.323 1.760 3.177 1.00 0.00 WZ1 -ATOM 148 OH2 TIP3 50 -3.872 1.066 1.651 1.00 0.00 WZ1 -ATOM 149 H1 TIP3 50 -3.784 1.893 2.126 1.00 0.00 WZ1 -ATOM 150 H2 TIP3 50 -4.735 0.736 1.900 1.00 0.00 WZ1 -ATOM 151 OH2 TIP3 51 -3.457 4.838 -8.542 1.00 0.00 WZ1 -ATOM 152 H1 TIP3 51 -3.532 4.717 -9.489 1.00 0.00 WZ1 -ATOM 153 H2 TIP3 51 -3.424 5.788 -8.424 1.00 0.00 WZ1 -ATOM 154 OH2 TIP3 52 -9.804 3.627 -6.762 1.00 0.00 WZ1 -ATOM 155 H1 TIP3 52 -9.652 3.279 -5.883 1.00 0.00 WZ1 -ATOM 156 H2 TIP3 52 -10.655 3.271 -7.017 1.00 0.00 WZ1 -ATOM 157 OH2 TIP3 53 -0.355 3.992 -11.540 1.00 0.00 WZ1 -ATOM 158 H1 TIP3 53 0.020 3.248 -12.011 1.00 0.00 WZ1 -ATOM 159 H2 TIP3 53 -0.351 3.723 -10.622 1.00 0.00 WZ1 -ATOM 160 OH2 TIP3 54 -0.687 3.918 -8.791 1.00 0.00 WZ1 -ATOM 161 H1 TIP3 54 -1.622 4.018 -8.612 1.00 0.00 WZ1 -ATOM 162 H2 TIP3 54 -0.406 3.209 -8.213 1.00 0.00 WZ1 -ATOM 163 OH2 TIP3 55 2.302 -7.015 3.256 1.00 0.00 WZ1 -ATOM 164 H1 TIP3 55 1.895 -6.534 2.535 1.00 0.00 WZ1 -ATOM 165 H2 TIP3 55 2.343 -7.920 2.948 1.00 0.00 WZ1 -ATOM 166 OH2 TIP3 56 -10.549 -0.631 1.252 1.00 0.00 WZ1 -ATOM 167 H1 TIP3 56 -10.333 -0.992 2.112 1.00 0.00 WZ1 -ATOM 168 H2 TIP3 56 -11.405 -1.005 1.043 1.00 0.00 WZ1 -ATOM 169 OH2 TIP3 57 -7.930 -12.161 -2.752 1.00 0.00 WZ1 -ATOM 170 H1 TIP3 57 -8.792 -12.248 -3.160 1.00 0.00 WZ1 -ATOM 171 H2 TIP3 57 -7.953 -11.305 -2.325 1.00 0.00 WZ1 -ATOM 172 OH2 TIP3 58 -3.267 -12.439 0.622 1.00 0.00 WZ1 -ATOM 173 H1 TIP3 58 -2.847 -12.854 1.375 1.00 0.00 WZ1 -ATOM 174 H2 TIP3 58 -4.200 -12.617 0.740 1.00 0.00 WZ1 -ATOM 175 OH2 TIP3 59 0.059 -8.683 1.476 1.00 0.00 WZ1 -ATOM 176 H1 TIP3 59 -0.455 -8.809 2.273 1.00 0.00 WZ1 -ATOM 177 H2 TIP3 59 -0.096 -7.771 1.231 1.00 0.00 WZ1 -ATOM 178 OH2 TIP3 60 0.822 -3.822 -12.763 1.00 0.00 WZ1 -ATOM 179 H1 TIP3 60 0.864 -4.045 -13.693 1.00 0.00 WZ1 -ATOM 180 H2 TIP3 60 1.671 -3.423 -12.573 1.00 0.00 WZ1 -ATOM 181 OH2 TIP3 61 -3.606 -9.946 -12.093 1.00 0.00 WZ1 -ATOM 182 H1 TIP3 61 -3.859 -9.927 -11.170 1.00 0.00 WZ1 -ATOM 183 H2 TIP3 61 -3.862 -10.818 -12.394 1.00 0.00 WZ1 -ATOM 184 OH2 TIP3 62 -7.839 -7.195 -1.657 1.00 0.00 WZ1 -ATOM 185 H1 TIP3 62 -8.481 -7.235 -0.948 1.00 0.00 WZ1 -ATOM 186 H2 TIP3 62 -7.802 -6.269 -1.895 1.00 0.00 WZ1 -ATOM 187 OH2 TIP3 63 -7.842 -6.974 -6.745 1.00 0.00 WZ1 -ATOM 188 H1 TIP3 63 -8.735 -7.315 -6.804 1.00 0.00 WZ1 -ATOM 189 H2 TIP3 63 -7.392 -7.351 -7.501 1.00 0.00 WZ1 -ATOM 190 OH2 TIP3 64 -2.307 -6.558 -7.928 1.00 0.00 WZ1 -ATOM 191 H1 TIP3 64 -2.716 -5.743 -8.220 1.00 0.00 WZ1 -ATOM 192 H2 TIP3 64 -1.586 -6.698 -8.543 1.00 0.00 WZ1 -ATOM 193 OH2 TIP3 65 -3.205 -6.382 3.560 1.00 0.00 WZ1 -ATOM 194 H1 TIP3 65 -3.767 -7.087 3.881 1.00 0.00 WZ1 -ATOM 195 H2 TIP3 65 -2.378 -6.503 4.028 1.00 0.00 WZ1 -ATOM 196 OH2 TIP3 66 -1.302 -7.112 -5.114 1.00 0.00 WZ1 -ATOM 197 H1 TIP3 66 -1.497 -6.506 -5.829 1.00 0.00 WZ1 -ATOM 198 H2 TIP3 66 -1.121 -7.946 -5.549 1.00 0.00 WZ1 -ATOM 199 OH2 TIP3 67 -10.089 -6.875 0.210 1.00 0.00 WZ1 -ATOM 200 H1 TIP3 67 -10.127 -6.475 1.079 1.00 0.00 WZ1 -ATOM 201 H2 TIP3 67 -10.580 -7.692 0.300 1.00 0.00 WZ1 -ATOM 202 OH2 TIP3 68 -6.723 -9.501 -12.992 1.00 0.00 WZ1 -ATOM 203 H1 TIP3 68 -7.154 -9.946 -12.262 1.00 0.00 WZ1 -ATOM 204 H2 TIP3 68 -7.442 -9.129 -13.504 1.00 0.00 WZ1 -ATOM 205 OH2 TIP3 69 -13.481 -9.759 -5.940 1.00 0.00 WZ1 -ATOM 206 H1 TIP3 69 -12.850 -9.787 -5.220 1.00 0.00 WZ1 -ATOM 207 H2 TIP3 69 -13.032 -10.184 -6.670 1.00 0.00 WZ1 -ATOM 208 OH2 TIP3 70 -12.207 -9.012 -10.516 1.00 0.00 WZ1 -ATOM 209 H1 TIP3 70 -11.733 -8.421 -11.101 1.00 0.00 WZ1 -ATOM 210 H2 TIP3 70 -12.924 -8.482 -10.169 1.00 0.00 WZ1 -ATOM 211 OH2 TIP3 71 -2.038 -5.474 -0.443 1.00 0.00 WZ1 -ATOM 212 H1 TIP3 71 -1.715 -6.105 -1.086 1.00 0.00 WZ1 -ATOM 213 H2 TIP3 71 -2.478 -6.009 0.218 1.00 0.00 WZ1 -ATOM 214 OH2 TIP3 72 -5.261 -9.546 -5.659 1.00 0.00 WZ1 -ATOM 215 H1 TIP3 72 -6.172 -9.490 -5.370 1.00 0.00 WZ1 -ATOM 216 H2 TIP3 72 -4.755 -9.607 -4.848 1.00 0.00 WZ1 -ATOM 217 OH2 TIP3 73 -10.432 -7.918 -6.832 1.00 0.00 WZ1 -ATOM 218 H1 TIP3 73 -11.322 -7.818 -7.172 1.00 0.00 WZ1 -ATOM 219 H2 TIP3 73 -10.136 -8.759 -7.178 1.00 0.00 WZ1 -ATOM 220 OH2 TIP3 74 -6.779 -7.917 -9.176 1.00 0.00 WZ1 -ATOM 221 H1 TIP3 74 -5.848 -7.788 -8.997 1.00 0.00 WZ1 -ATOM 222 H2 TIP3 74 -6.994 -7.248 -9.825 1.00 0.00 WZ1 -ATOM 223 OH2 TIP3 75 -0.856 -10.312 -2.395 1.00 0.00 WZ1 -ATOM 224 H1 TIP3 75 -1.532 -10.180 -1.731 1.00 0.00 WZ1 -ATOM 225 H2 TIP3 75 -1.341 -10.467 -3.205 1.00 0.00 WZ1 -ATOM 226 OH2 TIP3 76 -8.105 -6.723 -11.609 1.00 0.00 WZ1 -ATOM 227 H1 TIP3 76 -8.648 -7.103 -12.300 1.00 0.00 WZ1 -ATOM 228 H2 TIP3 76 -7.272 -6.529 -12.038 1.00 0.00 WZ1 -ATOM 229 OH2 TIP3 77 2.432 5.360 3.882 1.00 0.00 WZ1 -ATOM 230 H1 TIP3 77 2.632 5.784 3.048 1.00 0.00 WZ1 -ATOM 231 H2 TIP3 77 3.087 5.704 4.489 1.00 0.00 WZ1 -ATOM 232 OH2 TIP3 78 -9.970 -2.166 3.490 1.00 0.00 WZ1 -ATOM 233 H1 TIP3 78 -9.238 -1.911 4.052 1.00 0.00 WZ1 -ATOM 234 H2 TIP3 78 -10.750 -1.962 4.006 1.00 0.00 WZ1 -ATOM 235 OH2 TIP3 79 -3.941 -6.759 -3.772 1.00 0.00 WZ1 -ATOM 236 H1 TIP3 79 -3.376 -7.305 -4.319 1.00 0.00 WZ1 -ATOM 237 H2 TIP3 79 -4.088 -7.281 -2.983 1.00 0.00 WZ1 -ATOM 238 OH2 TIP3 80 -8.939 -10.622 -7.353 1.00 0.00 WZ1 -ATOM 239 H1 TIP3 80 -9.256 -11.525 -7.389 1.00 0.00 WZ1 -ATOM 240 H2 TIP3 80 -8.157 -10.621 -7.906 1.00 0.00 WZ1 -ATOM 241 OH2 TIP3 81 -5.314 -8.370 -1.358 1.00 0.00 WZ1 -ATOM 242 H1 TIP3 81 -6.150 -7.917 -1.248 1.00 0.00 WZ1 -ATOM 243 H2 TIP3 81 -4.790 -8.095 -0.606 1.00 0.00 WZ1 -ATOM 244 OH2 TIP3 82 -4.770 -2.158 -9.673 1.00 0.00 WZ1 -ATOM 245 H1 TIP3 82 -5.515 -2.665 -9.996 1.00 0.00 WZ1 -ATOM 246 H2 TIP3 82 -4.904 -2.109 -8.727 1.00 0.00 WZ1 -ATOM 247 OH2 TIP3 83 2.380 -3.025 -0.887 1.00 0.00 WZ1 -ATOM 248 H1 TIP3 83 3.022 -2.568 -1.430 1.00 0.00 WZ1 -ATOM 249 H2 TIP3 83 1.550 -2.912 -1.349 1.00 0.00 WZ1 -ATOM 250 OH2 TIP3 84 -0.872 -9.344 -11.474 1.00 0.00 WZ1 -ATOM 251 H1 TIP3 84 -1.811 -9.232 -11.625 1.00 0.00 WZ1 -ATOM 252 H2 TIP3 84 -0.575 -8.487 -11.167 1.00 0.00 WZ1 -ATOM 253 OH2 TIP3 85 -3.251 -1.973 1.564 1.00 0.00 WZ1 -ATOM 254 H1 TIP3 85 -3.596 -2.355 2.371 1.00 0.00 WZ1 -ATOM 255 H2 TIP3 85 -3.451 -1.040 1.635 1.00 0.00 WZ1 -ATOM 256 OH2 TIP3 86 -0.154 -7.476 -9.813 1.00 0.00 WZ1 -ATOM 257 H1 TIP3 86 0.738 -7.614 -9.494 1.00 0.00 WZ1 -ATOM 258 H2 TIP3 86 -0.098 -6.686 -10.350 1.00 0.00 WZ1 -ATOM 259 OH2 TIP3 87 -9.645 -2.863 -3.904 1.00 0.00 WZ1 -ATOM 260 H1 TIP3 87 -8.900 -2.865 -4.505 1.00 0.00 WZ1 -ATOM 261 H2 TIP3 87 -9.567 -3.686 -3.422 1.00 0.00 WZ1 -ATOM 262 OH2 TIP3 88 -2.644 -0.699 -10.648 1.00 0.00 WZ1 -ATOM 263 H1 TIP3 88 -2.940 0.128 -10.266 1.00 0.00 WZ1 -ATOM 264 H2 TIP3 88 -3.347 -1.319 -10.452 1.00 0.00 WZ1 -ATOM 265 OH2 TIP3 89 -12.637 -4.402 1.411 1.00 0.00 WZ1 -ATOM 266 H1 TIP3 89 -12.414 -4.820 2.243 1.00 0.00 WZ1 -ATOM 267 H2 TIP3 89 -13.239 -5.015 0.989 1.00 0.00 WZ1 -ATOM 268 OH2 TIP3 90 -5.621 -4.885 3.624 1.00 0.00 WZ1 -ATOM 269 H1 TIP3 90 -5.917 -5.051 2.729 1.00 0.00 WZ1 -ATOM 270 H2 TIP3 90 -4.689 -5.105 3.614 1.00 0.00 WZ1 -ATOM 271 OH2 TIP3 91 -1.000 0.488 1.514 1.00 0.00 WZ1 -ATOM 272 H1 TIP3 91 -1.901 0.671 1.247 1.00 0.00 WZ1 -ATOM 273 H2 TIP3 91 -0.966 0.747 2.435 1.00 0.00 WZ1 -ATOM 274 OH2 TIP3 92 4.731 -7.267 -10.119 1.00 0.00 WZ1 -ATOM 275 H1 TIP3 92 4.177 -7.663 -10.791 1.00 0.00 WZ1 -ATOM 276 H2 TIP3 92 4.831 -6.357 -10.396 1.00 0.00 WZ1 -ATOM 277 OH2 TIP3 93 4.694 -1.467 2.719 1.00 0.00 WZ1 -ATOM 278 H1 TIP3 93 3.843 -1.228 2.351 1.00 0.00 WZ1 -ATOM 279 H2 TIP3 93 5.285 -1.484 1.965 1.00 0.00 WZ1 -ATOM 280 OH2 TIP3 94 3.026 1.519 -9.653 1.00 0.00 WZ1 -ATOM 281 H1 TIP3 94 2.653 0.693 -9.344 1.00 0.00 WZ1 -ATOM 282 H2 TIP3 94 3.304 1.336 -10.551 1.00 0.00 WZ1 -ATOM 283 OH2 TIP3 95 0.187 -3.673 -2.632 1.00 0.00 WZ1 -ATOM 284 H1 TIP3 95 -0.742 -3.905 -2.659 1.00 0.00 WZ1 -ATOM 285 H2 TIP3 95 0.638 -4.450 -2.962 1.00 0.00 WZ1 -ATOM 286 OH2 TIP3 96 -7.270 0.655 -6.499 1.00 0.00 WZ1 -ATOM 287 H1 TIP3 96 -6.743 1.429 -6.699 1.00 0.00 WZ1 -ATOM 288 H2 TIP3 96 -8.150 0.880 -6.801 1.00 0.00 WZ1 -ATOM 289 OH2 TIP3 97 -11.515 -4.482 -11.912 1.00 0.00 WZ1 -ATOM 290 H1 TIP3 97 -10.899 -3.856 -11.533 1.00 0.00 WZ1 -ATOM 291 H2 TIP3 97 -12.377 -4.166 -11.640 1.00 0.00 WZ1 -ATOM 292 OH2 TIP3 98 -5.843 -1.682 -6.923 1.00 0.00 WZ1 -ATOM 293 H1 TIP3 98 -6.084 -0.756 -6.881 1.00 0.00 WZ1 -ATOM 294 H2 TIP3 98 -6.584 -2.141 -6.527 1.00 0.00 WZ1 -ATOM 295 OH2 TIP3 99 -5.328 2.467 -0.608 1.00 0.00 WZ1 -ATOM 296 H1 TIP3 99 -4.966 3.322 -0.841 1.00 0.00 WZ1 -ATOM 297 H2 TIP3 99 -4.797 2.176 0.133 1.00 0.00 WZ1 -ATOM 298 OH2 TIP3 100 -7.160 3.340 -7.378 1.00 0.00 WZ1 -ATOM 299 H1 TIP3 100 -8.110 3.446 -7.326 1.00 0.00 WZ1 -ATOM 300 H2 TIP3 100 -6.808 4.161 -7.033 1.00 0.00 WZ1 -ATOM 301 OH2 TIP3 101 -1.784 -1.433 -0.907 1.00 0.00 WZ1 -ATOM 302 H1 TIP3 101 -2.210 -1.661 -0.081 1.00 0.00 WZ1 -ATOM 303 H2 TIP3 101 -1.204 -2.172 -1.090 1.00 0.00 WZ1 -ATOM 304 OH2 TIP3 102 0.419 -0.504 -11.833 1.00 0.00 WZ1 -ATOM 305 H1 TIP3 102 0.772 -0.884 -11.029 1.00 0.00 WZ1 -ATOM 306 H2 TIP3 102 -0.530 -0.598 -11.746 1.00 0.00 WZ1 -ATOM 307 OH2 TIP3 103 0.874 3.118 1.562 1.00 0.00 WZ1 -ATOM 308 H1 TIP3 103 0.273 2.563 1.067 1.00 0.00 WZ1 -ATOM 309 H2 TIP3 103 1.156 3.785 0.936 1.00 0.00 WZ1 -ATOM 310 OH2 TIP3 104 4.922 3.975 -11.632 1.00 0.00 WZ1 -ATOM 311 H1 TIP3 104 5.666 4.561 -11.772 1.00 0.00 WZ1 -ATOM 312 H2 TIP3 104 4.228 4.543 -11.299 1.00 0.00 WZ1 -ATOM 313 OH2 TIP3 105 -11.003 -9.649 0.969 1.00 0.00 WZ1 -ATOM 314 H1 TIP3 105 -11.896 -9.310 0.902 1.00 0.00 WZ1 -ATOM 315 H2 TIP3 105 -11.102 -10.504 1.388 1.00 0.00 WZ1 -ATOM 316 OH2 TIP3 106 1.285 -1.832 -9.607 1.00 0.00 WZ1 -ATOM 317 H1 TIP3 106 1.007 -2.560 -9.050 1.00 0.00 WZ1 -ATOM 318 H2 TIP3 106 2.212 -1.713 -9.401 1.00 0.00 WZ1 -ATOM 319 OH2 TIP3 107 -11.352 2.156 -0.596 1.00 0.00 WZ1 -ATOM 320 H1 TIP3 107 -11.135 1.224 -0.627 1.00 0.00 WZ1 -ATOM 321 H2 TIP3 107 -11.106 2.430 0.288 1.00 0.00 WZ1 -ATOM 322 OH2 TIP3 108 -5.490 0.607 -13.386 1.00 0.00 WZ1 -ATOM 323 H1 TIP3 108 -5.252 -0.141 -13.933 1.00 0.00 WZ1 -ATOM 324 H2 TIP3 108 -5.759 0.219 -12.554 1.00 0.00 WZ1 -ATOM 325 OH2 TIP3 109 -6.553 0.178 -10.930 1.00 0.00 WZ1 -ATOM 326 H1 TIP3 109 -6.407 -0.342 -10.140 1.00 0.00 WZ1 -ATOM 327 H2 TIP3 109 -6.556 1.084 -10.624 1.00 0.00 WZ1 -ATOM 328 OH2 TIP3 110 -10.100 -2.570 -10.420 1.00 0.00 WZ1 -ATOM 329 H1 TIP3 110 -10.786 -2.218 -9.853 1.00 0.00 WZ1 -ATOM 330 H2 TIP3 110 -9.578 -1.807 -10.666 1.00 0.00 WZ1 -ATOM 331 OH2 TIP3 111 -2.269 -9.908 -0.141 1.00 0.00 WZ1 -ATOM 332 H1 TIP3 111 -1.570 -9.834 0.509 1.00 0.00 WZ1 -ATOM 333 H2 TIP3 111 -2.650 -10.772 0.014 1.00 0.00 WZ1 -ATOM 334 OH2 TIP3 112 -1.484 -10.256 -9.043 1.00 0.00 WZ1 -ATOM 335 H1 TIP3 112 -1.264 -9.784 -9.847 1.00 0.00 WZ1 -ATOM 336 H2 TIP3 112 -0.926 -9.861 -8.373 1.00 0.00 WZ1 -ATOM 337 OH2 TIP3 113 -3.816 1.875 -10.181 1.00 0.00 WZ1 -ATOM 338 H1 TIP3 113 -4.632 2.372 -10.128 1.00 0.00 WZ1 -ATOM 339 H2 TIP3 113 -3.286 2.350 -10.821 1.00 0.00 WZ1 -ATOM 340 OH2 TIP3 114 -4.284 -8.528 -8.209 1.00 0.00 WZ1 -ATOM 341 H1 TIP3 114 -3.472 -8.023 -8.162 1.00 0.00 WZ1 -ATOM 342 H2 TIP3 114 -4.529 -8.673 -7.295 1.00 0.00 WZ1 -ATOM 343 OH2 TIP3 115 -3.749 -7.541 0.976 1.00 0.00 WZ1 -ATOM 344 H1 TIP3 115 -3.630 -6.968 1.733 1.00 0.00 WZ1 -ATOM 345 H2 TIP3 115 -3.093 -8.229 1.091 1.00 0.00 WZ1 -ATOM 346 OH2 TIP3 116 -3.401 -11.446 -7.270 1.00 0.00 WZ1 -ATOM 347 H1 TIP3 116 -3.747 -10.829 -6.626 1.00 0.00 WZ1 -ATOM 348 H2 TIP3 116 -2.742 -10.946 -7.752 1.00 0.00 WZ1 -ATOM 349 OH2 TIP3 117 -6.477 2.919 -10.199 1.00 0.00 WZ1 -ATOM 350 H1 TIP3 117 -6.317 3.718 -10.700 1.00 0.00 WZ1 -ATOM 351 H2 TIP3 117 -6.675 3.225 -9.314 1.00 0.00 WZ1 -ATOM 352 OH2 TIP3 118 -7.743 -10.383 -10.583 1.00 0.00 WZ1 -ATOM 353 H1 TIP3 118 -7.826 -9.495 -10.237 1.00 0.00 WZ1 -ATOM 354 H2 TIP3 118 -6.853 -10.649 -10.352 1.00 0.00 WZ1 -ATOM 355 OH2 TIP3 119 2.456 -9.634 1.811 1.00 0.00 WZ1 -ATOM 356 H1 TIP3 119 1.539 -9.372 1.723 1.00 0.00 WZ1 -ATOM 357 H2 TIP3 119 2.791 -9.637 0.915 1.00 0.00 WZ1 -ATOM 358 OH2 TIP3 120 1.058 -5.884 -4.093 1.00 0.00 WZ1 -ATOM 359 H1 TIP3 120 0.260 -6.299 -4.422 1.00 0.00 WZ1 -ATOM 360 H2 TIP3 120 1.503 -6.575 -3.602 1.00 0.00 WZ1 -ATOM 361 OH2 TIP3 121 -9.484 0.044 -11.523 1.00 0.00 WZ1 -ATOM 362 H1 TIP3 121 -8.892 0.743 -11.247 1.00 0.00 WZ1 -ATOM 363 H2 TIP3 121 -9.025 -0.389 -12.242 1.00 0.00 WZ1 -ATOM 364 OH2 TIP3 122 -11.169 -7.292 -12.407 1.00 0.00 WZ1 -ATOM 365 H1 TIP3 122 -11.213 -6.353 -12.228 1.00 0.00 WZ1 -ATOM 366 H2 TIP3 122 -12.056 -7.527 -12.677 1.00 0.00 WZ1 -ATOM 367 OH2 TIP3 123 2.144 3.372 -2.471 1.00 0.00 WZ1 -ATOM 368 H1 TIP3 123 1.989 4.050 -3.128 1.00 0.00 WZ1 -ATOM 369 H2 TIP3 123 3.077 3.444 -2.268 1.00 0.00 WZ1 -ATOM 370 OH2 TIP3 124 -10.360 -12.510 -3.734 1.00 0.00 WZ1 -ATOM 371 H1 TIP3 124 -10.589 -12.451 -4.661 1.00 0.00 WZ1 -ATOM 372 H2 TIP3 124 -10.803 -13.302 -3.427 1.00 0.00 WZ1 -ATOM 373 OH2 TIP3 125 -11.430 1.430 -7.573 1.00 0.00 WZ1 -ATOM 374 H1 TIP3 125 -12.262 1.903 -7.546 1.00 0.00 WZ1 -ATOM 375 H2 TIP3 125 -10.884 1.940 -8.172 1.00 0.00 WZ1 -ATOM 376 OH2 TIP3 126 -12.142 4.043 3.757 1.00 0.00 WZ1 -ATOM 377 H1 TIP3 126 -11.601 3.826 4.517 1.00 0.00 WZ1 -ATOM 378 H2 TIP3 126 -12.623 3.237 3.567 1.00 0.00 WZ1 -ATOM 379 OH2 TIP3 127 -7.544 2.962 5.377 1.00 0.00 WZ1 -ATOM 380 H1 TIP3 127 -6.777 2.503 5.718 1.00 0.00 WZ1 -ATOM 381 H2 TIP3 127 -7.566 2.736 4.447 1.00 0.00 WZ1 -ATOM 382 OH2 TIP3 128 -3.452 2.470 -13.248 1.00 0.00 WZ1 -ATOM 383 H1 TIP3 128 -4.096 1.839 -12.926 1.00 0.00 WZ1 -ATOM 384 H2 TIP3 128 -2.690 1.939 -13.479 1.00 0.00 WZ1 -ATOM 385 OH2 TIP3 129 -0.967 1.342 4.106 1.00 0.00 WZ1 -ATOM 386 H1 TIP3 129 -1.318 0.486 4.349 1.00 0.00 WZ1 -ATOM 387 H2 TIP3 129 -0.241 1.485 4.713 1.00 0.00 WZ1 -ATOM 388 OH2 TIP3 130 1.152 2.287 -13.014 1.00 0.00 WZ1 -ATOM 389 H1 TIP3 130 1.435 1.493 -12.561 1.00 0.00 WZ1 -ATOM 390 H2 TIP3 130 1.892 2.520 -13.575 1.00 0.00 WZ1 -ATOM 391 OH2 TIP3 131 -12.235 -2.147 4.711 1.00 0.00 WZ1 -ATOM 392 H1 TIP3 131 -12.091 -3.049 4.425 1.00 0.00 WZ1 -ATOM 393 H2 TIP3 131 -13.007 -1.861 4.223 1.00 0.00 WZ1 -ATOM 394 OH2 TIP3 132 -7.893 -1.803 -13.156 1.00 0.00 WZ1 -ATOM 395 H1 TIP3 132 -7.829 -2.597 -12.626 1.00 0.00 WZ1 -ATOM 396 H2 TIP3 132 -7.240 -1.922 -13.846 1.00 0.00 WZ1 -ATOM 397 OH2 TIP3 133 -5.579 -2.177 4.144 1.00 0.00 WZ1 -ATOM 398 H1 TIP3 133 -5.908 -1.906 3.286 1.00 0.00 WZ1 -ATOM 399 H2 TIP3 133 -5.427 -3.118 4.056 1.00 0.00 WZ1 -ATOM 400 OH2 TIP3 134 -2.541 -0.756 -13.421 1.00 0.00 WZ1 -ATOM 401 H1 TIP3 134 -2.810 -0.576 -12.520 1.00 0.00 WZ1 -ATOM 402 H2 TIP3 134 -2.747 -1.681 -13.552 1.00 0.00 WZ1 -ATOM 403 OH2 TIP3 135 0.155 -2.261 1.527 1.00 0.00 WZ1 -ATOM 404 H1 TIP3 135 0.901 -1.673 1.407 1.00 0.00 WZ1 -ATOM 405 H2 TIP3 135 -0.602 -1.679 1.590 1.00 0.00 WZ1 -ATOM 406 OH2 TIP3 136 -11.402 -4.946 4.131 1.00 0.00 WZ1 -ATOM 407 H1 TIP3 136 -10.994 -5.804 4.010 1.00 0.00 WZ1 -ATOM 408 H2 TIP3 136 -11.662 -4.932 5.052 1.00 0.00 WZ1 -ATOM 409 OH2 TIP3 137 -6.744 -3.831 -10.851 1.00 0.00 WZ1 -ATOM 410 H1 TIP3 137 -7.204 -4.315 -10.165 1.00 0.00 WZ1 -ATOM 411 H2 TIP3 137 -6.489 -4.499 -11.487 1.00 0.00 WZ1 -ATOM 412 OH2 TIP3 138 -7.455 -5.938 1.505 1.00 0.00 WZ1 -ATOM 413 H1 TIP3 138 -8.073 -5.263 1.786 1.00 0.00 WZ1 -ATOM 414 H2 TIP3 138 -7.111 -5.616 0.672 1.00 0.00 WZ1 -ATOM 415 OH2 TIP3 139 -5.673 -5.587 -12.588 1.00 0.00 WZ1 -ATOM 416 H1 TIP3 139 -5.853 -5.742 -13.516 1.00 0.00 WZ1 -ATOM 417 H2 TIP3 139 -4.723 -5.480 -12.544 1.00 0.00 WZ1 -ATOM 418 OH2 TIP3 140 -2.435 -3.466 4.783 1.00 0.00 WZ1 -ATOM 419 H1 TIP3 140 -1.482 -3.382 4.755 1.00 0.00 WZ1 -ATOM 420 H2 TIP3 140 -2.596 -4.178 5.402 1.00 0.00 WZ1 -ATOM 421 OH2 TIP3 142 -7.116 -8.583 2.588 1.00 0.00 WZ1 -ATOM 422 H1 TIP3 142 -6.966 -9.312 1.986 1.00 0.00 WZ1 -ATOM 423 H2 TIP3 142 -7.113 -7.806 2.029 1.00 0.00 WZ1 -ATOM 424 OH2 TIP3 143 -6.703 -10.213 0.080 1.00 0.00 WZ1 -ATOM 425 H1 TIP3 143 -6.167 -9.762 -0.572 1.00 0.00 WZ1 -ATOM 426 H2 TIP3 143 -7.555 -10.321 -0.342 1.00 0.00 WZ1 -ATOM 427 OH2 TIP3 144 -5.121 -4.774 0.320 1.00 0.00 WZ1 -ATOM 428 H1 TIP3 144 -4.371 -4.930 -0.253 1.00 0.00 WZ1 -ATOM 429 H2 TIP3 144 -5.460 -3.922 0.044 1.00 0.00 WZ1 -ATOM 430 OH2 TIP3 145 -0.706 -6.958 5.348 1.00 0.00 WZ1 -ATOM 431 H1 TIP3 145 -0.513 -7.889 5.237 1.00 0.00 WZ1 -ATOM 432 H2 TIP3 145 0.152 -6.533 5.338 1.00 0.00 WZ1 -ATOM 433 OH2 TIP3 146 0.611 -4.170 3.426 1.00 0.00 WZ1 -ATOM 434 H1 TIP3 146 0.330 -3.460 2.848 1.00 0.00 WZ1 -ATOM 435 H2 TIP3 146 1.554 -4.243 3.275 1.00 0.00 WZ1 -ATOM 436 OH2 TIP3 147 -8.637 -7.384 4.499 1.00 0.00 WZ1 -ATOM 437 H1 TIP3 147 -9.404 -7.917 4.289 1.00 0.00 WZ1 -ATOM 438 H2 TIP3 147 -7.958 -7.694 3.900 1.00 0.00 WZ1 -ATOM 439 OH2 TIP3 148 -5.897 -12.757 0.512 1.00 0.00 WZ1 -ATOM 440 H1 TIP3 148 -5.996 -11.810 0.406 1.00 0.00 WZ1 -ATOM 441 H2 TIP3 148 -6.640 -13.129 0.036 1.00 0.00 WZ1 -ATOM 442 OH2 TIP3 149 -4.633 -8.435 4.076 1.00 0.00 WZ1 -ATOM 443 H1 TIP3 149 -4.869 -8.654 4.977 1.00 0.00 WZ1 -ATOM 444 H2 TIP3 149 -5.417 -8.642 3.566 1.00 0.00 WZ1 -ATOM 445 OH2 TIP3 150 -1.918 -9.308 3.151 1.00 0.00 WZ1 -ATOM 446 H1 TIP3 150 -2.865 -9.276 3.283 1.00 0.00 WZ1 -ATOM 447 H2 TIP3 150 -1.605 -9.933 3.805 1.00 0.00 WZ1 -ATOM 448 OH2 TIP3 151 -0.284 -10.674 5.156 1.00 0.00 WZ1 -ATOM 449 H1 TIP3 151 -0.380 -11.626 5.150 1.00 0.00 WZ1 -ATOM 450 H2 TIP3 151 -0.605 -10.405 6.017 1.00 0.00 WZ1 -ATOM 451 OH2 TIP3 152 -10.457 -9.464 4.204 1.00 0.00 WZ1 -ATOM 452 H1 TIP3 152 -10.245 -10.170 3.593 1.00 0.00 WZ1 -ATOM 453 H2 TIP3 152 -10.568 -9.901 5.048 1.00 0.00 WZ1 -ATOM 454 OH2 TIP3 154 -5.322 -11.780 5.237 1.00 0.00 WZ1 -ATOM 455 H1 TIP3 154 -5.454 -12.256 4.416 1.00 0.00 WZ1 -ATOM 456 H2 TIP3 154 -5.921 -11.036 5.181 1.00 0.00 WZ1 -ATOM 457 OH2 TIP3 155 -5.776 5.103 -11.587 1.00 0.00 WZ1 -ATOM 458 H1 TIP3 155 -4.843 5.261 -11.443 1.00 0.00 WZ1 -ATOM 459 H2 TIP3 155 -6.040 5.778 -12.212 1.00 0.00 WZ1 -ATOM 460 OH2 TIP3 156 -12.207 -0.261 -12.104 1.00 0.00 WZ1 -ATOM 461 H1 TIP3 156 -11.293 -0.182 -11.831 1.00 0.00 WZ1 -ATOM 462 H2 TIP3 156 -12.200 -0.948 -12.771 1.00 0.00 WZ1 -ATOM 463 OH2 TIP3 158 -12.688 3.213 -5.222 1.00 0.00 WZ1 -ATOM 464 H1 TIP3 158 -13.023 2.333 -5.050 1.00 0.00 WZ1 -ATOM 465 H2 TIP3 158 -12.466 3.558 -4.358 1.00 0.00 WZ1 -ATOM 466 OH2 TIP3 159 4.860 4.023 -2.242 1.00 0.00 WZ1 -ATOM 467 H1 TIP3 159 4.839 4.207 -1.303 1.00 0.00 WZ1 -ATOM 468 H2 TIP3 159 5.551 4.591 -2.583 1.00 0.00 WZ1 -ATOM 469 OH2 TIP3 160 4.424 3.590 0.680 1.00 0.00 WZ1 -ATOM 470 H1 TIP3 160 3.936 2.854 0.309 1.00 0.00 WZ1 -ATOM 471 H2 TIP3 160 4.973 3.196 1.358 1.00 0.00 WZ1 -ATOM 472 OH2 TIP3 161 2.874 -0.621 5.318 1.00 0.00 WZ1 -ATOM 473 H1 TIP3 161 2.008 -0.726 5.712 1.00 0.00 WZ1 -ATOM 474 H2 TIP3 161 3.251 0.138 5.765 1.00 0.00 WZ1 -ATOM 475 OH2 TIP3 162 4.175 -2.364 -9.167 1.00 0.00 WZ1 -ATOM 476 H1 TIP3 162 5.025 -1.943 -9.040 1.00 0.00 WZ1 -ATOM 477 H2 TIP3 162 4.181 -3.104 -8.560 1.00 0.00 WZ1 -ATOM 478 OH2 TIP3 163 4.570 -4.310 -7.344 1.00 0.00 WZ1 -ATOM 479 H1 TIP3 163 3.843 -4.790 -6.946 1.00 0.00 WZ1 -ATOM 480 H2 TIP3 163 5.151 -4.105 -6.612 1.00 0.00 WZ1 -ATOM 481 OH2 TIP3 164 4.329 -1.526 -2.396 1.00 0.00 WZ1 -ATOM 482 H1 TIP3 164 5.162 -1.904 -2.677 1.00 0.00 WZ1 -ATOM 483 H2 TIP3 164 4.441 -0.583 -2.515 1.00 0.00 WZ1 -ATOM 484 OH2 TIP3 165 2.815 1.352 -0.089 1.00 0.00 WZ1 -ATOM 485 H1 TIP3 165 2.168 1.677 0.536 1.00 0.00 WZ1 -ATOM 486 H2 TIP3 165 2.298 0.912 -0.763 1.00 0.00 WZ1 -ATOM 487 OH2 TIP3 166 4.838 -4.410 -10.953 1.00 0.00 WZ1 -ATOM 488 H1 TIP3 166 4.316 -4.053 -11.672 1.00 0.00 WZ1 -ATOM 489 H2 TIP3 166 4.805 -3.735 -10.275 1.00 0.00 WZ1 -ATOM 490 OH2 TIP3 167 3.187 -7.170 -12.402 1.00 0.00 WZ1 -ATOM 491 H1 TIP3 167 3.283 -6.503 -13.082 1.00 0.00 WZ1 -ATOM 492 H2 TIP3 167 3.047 -7.985 -12.884 1.00 0.00 WZ1 -ATOM 493 OH2 TIP3 168 2.356 -5.790 -6.781 1.00 0.00 WZ1 -ATOM 494 H1 TIP3 168 2.206 -6.735 -6.801 1.00 0.00 WZ1 -ATOM 495 H2 TIP3 168 2.003 -5.509 -5.937 1.00 0.00 WZ1 -ATOM 496 OH2 TIP3 169 -12.608 -3.712 -2.771 1.00 0.00 WZ1 -ATOM 497 H1 TIP3 169 -12.424 -3.793 -3.706 1.00 0.00 WZ1 -ATOM 498 H2 TIP3 169 -11.759 -3.836 -2.347 1.00 0.00 WZ1 -ATOM 499 OH2 TIP3 170 3.213 -3.819 2.858 1.00 0.00 WZ1 -ATOM 500 H1 TIP3 170 3.795 -4.554 3.049 1.00 0.00 WZ1 -ATOM 501 H2 TIP3 170 3.777 -3.047 2.904 1.00 0.00 WZ1 -ATOM 502 OH2 TIP3 171 4.709 -5.917 3.542 1.00 0.00 WZ1 -ATOM 503 H1 TIP3 171 3.846 -6.296 3.377 1.00 0.00 WZ1 -ATOM 504 H2 TIP3 171 5.314 -6.655 3.468 1.00 0.00 WZ1 -ATOM 505 OH2 TIP3 172 2.434 -9.762 -13.285 1.00 0.00 WZ1 -ATOM 506 H1 TIP3 172 3.045 -10.133 -12.648 1.00 0.00 WZ1 -ATOM 507 H2 TIP3 172 1.598 -10.183 -13.089 1.00 0.00 WZ1 -ATOM 508 OH2 TIP3 173 2.067 -8.207 -8.319 1.00 0.00 WZ1 -ATOM 509 H1 TIP3 173 2.347 -9.114 -8.194 1.00 0.00 WZ1 -ATOM 510 H2 TIP3 173 2.826 -7.773 -8.708 1.00 0.00 WZ1 -ATOM 511 OH2 TIP3 174 2.679 -7.625 -2.883 1.00 0.00 WZ1 -ATOM 512 H1 TIP3 174 3.612 -7.413 -2.917 1.00 0.00 WZ1 -ATOM 513 H2 TIP3 174 2.444 -7.524 -1.960 1.00 0.00 WZ1 -ATOM 514 OH2 TIP3 175 2.708 -6.889 -0.107 1.00 0.00 WZ1 -ATOM 515 H1 TIP3 175 1.865 -6.621 0.259 1.00 0.00 WZ1 -ATOM 516 H2 TIP3 175 3.150 -6.067 -0.318 1.00 0.00 WZ1 -ATOM 517 OH2 TIP3 176 -13.011 -8.441 3.370 1.00 0.00 WZ1 -ATOM 518 H1 TIP3 176 -12.091 -8.563 3.607 1.00 0.00 WZ1 -ATOM 519 H2 TIP3 176 -13.460 -9.191 3.760 1.00 0.00 WZ1 -ATOM 520 OH2 TIP3 177 4.991 -12.909 5.247 1.00 0.00 WZ1 -ATOM 521 H1 TIP3 177 5.341 -13.563 4.641 1.00 0.00 WZ1 -ATOM 522 H2 TIP3 177 5.138 -12.071 4.807 1.00 0.00 WZ1 -ATOM 523 OH2 TIP3 178 2.680 -10.944 -8.270 1.00 0.00 WZ1 -ATOM 524 H1 TIP3 178 2.863 -11.393 -7.445 1.00 0.00 WZ1 -ATOM 525 H2 TIP3 178 2.081 -11.529 -8.734 1.00 0.00 WZ1 -ATOM 526 OH2 TIP3 179 -11.790 -10.129 -3.739 1.00 0.00 WZ1 -ATOM 527 H1 TIP3 179 -11.344 -10.921 -3.437 1.00 0.00 WZ1 -ATOM 528 H2 TIP3 179 -11.323 -9.412 -3.308 1.00 0.00 WZ1 -ATOM 529 OH2 TIP3 180 -13.486 -7.130 -2.669 1.00 0.00 WZ1 -ATOM 530 H1 TIP3 180 -12.994 -7.351 -3.460 1.00 0.00 WZ1 -ATOM 531 H2 TIP3 180 -13.123 -6.289 -2.389 1.00 0.00 WZ1 -ATOM 532 OH2 TIP3 181 4.511 -10.799 3.596 1.00 0.00 WZ1 -ATOM 533 H1 TIP3 181 3.593 -10.529 3.560 1.00 0.00 WZ1 -ATOM 534 H2 TIP3 181 4.634 -11.335 2.812 1.00 0.00 WZ1 -ATOM 535 OH2 TIP3 182 4.547 -10.876 -11.742 1.00 0.00 WZ1 -ATOM 536 H1 TIP3 182 4.959 -11.598 -12.218 1.00 0.00 WZ1 -ATOM 537 H2 TIP3 182 5.229 -10.207 -11.684 1.00 0.00 WZ1 -ATOM 538 OH2 TIP3 183 -13.172 -10.872 -8.615 1.00 0.00 WZ1 -ATOM 539 H1 TIP3 183 -14.097 -10.663 -8.745 1.00 0.00 WZ1 -ATOM 540 H2 TIP3 183 -12.718 -10.388 -9.305 1.00 0.00 WZ1 -ATOM 541 OH2 TIP3 184 1.599 4.113 -6.670 1.00 0.00 WZ1 -ATOM 542 H1 TIP3 184 2.251 3.765 -7.278 1.00 0.00 WZ1 -ATOM 543 H2 TIP3 184 2.109 4.601 -6.024 1.00 0.00 WZ1 -ATOM 544 OH2 TIP3 186 -11.016 1.042 3.874 1.00 0.00 WZ1 -ATOM 545 H1 TIP3 186 -11.837 1.216 3.413 1.00 0.00 WZ1 -ATOM 546 H2 TIP3 186 -11.269 0.968 4.794 1.00 0.00 WZ1 -ATOM 547 OH2 TIP3 187 -8.062 2.016 0.132 1.00 0.00 WZ1 -ATOM 548 H1 TIP3 187 -8.487 2.826 -0.151 1.00 0.00 WZ1 -ATOM 549 H2 TIP3 187 -7.158 2.101 -0.170 1.00 0.00 WZ1 -ATOM 550 OH2 TIP3 188 -3.751 3.415 3.091 1.00 0.00 WZ1 -ATOM 551 H1 TIP3 188 -3.566 3.081 3.969 1.00 0.00 WZ1 -ATOM 552 H2 TIP3 188 -2.905 3.725 2.769 1.00 0.00 WZ1 -ATOM 553 OH2 TIP3 189 -1.406 4.701 2.335 1.00 0.00 WZ1 -ATOM 554 H1 TIP3 189 -0.729 4.068 2.095 1.00 0.00 WZ1 -ATOM 555 H2 TIP3 189 -1.084 5.102 3.143 1.00 0.00 WZ1 -ATOM 556 OH2 TIP3 190 3.511 -12.710 1.415 1.00 0.00 WZ1 -ATOM 557 H1 TIP3 190 2.699 -12.385 1.027 1.00 0.00 WZ1 -ATOM 558 H2 TIP3 190 3.744 -13.470 0.882 1.00 0.00 WZ1 -ATOM 559 OH2 TIP3 191 -10.660 5.272 0.180 1.00 0.00 WZ1 -ATOM 560 H1 TIP3 191 -11.381 5.712 -0.272 1.00 0.00 WZ1 -ATOM 561 H2 TIP3 191 -11.026 5.022 1.028 1.00 0.00 WZ1 -ATOM 562 OH2 TIP3 192 -8.193 4.873 -0.791 1.00 0.00 WZ1 -ATOM 563 H1 TIP3 192 -9.058 4.944 -0.387 1.00 0.00 WZ1 -ATOM 564 H2 TIP3 192 -8.248 5.419 -1.575 1.00 0.00 WZ1 -ATOM 565 OH2 TIP3 193 -3.483 4.760 -1.615 1.00 0.00 WZ1 -ATOM 566 H1 TIP3 193 -3.939 5.289 -2.269 1.00 0.00 WZ1 -ATOM 567 H2 TIP3 193 -3.320 5.364 -0.890 1.00 0.00 WZ1 -ATOM 568 OH2 TIP3 194 -1.155 3.638 -0.670 1.00 0.00 WZ1 -ATOM 569 H1 TIP3 194 -2.060 3.803 -0.936 1.00 0.00 WZ1 -ATOM 570 H2 TIP3 194 -0.726 4.492 -0.736 1.00 0.00 WZ1 -ATOM 571 OH2 TIP3 195 1.449 5.208 -0.375 1.00 0.00 WZ1 -ATOM 572 H1 TIP3 195 1.267 6.124 -0.586 1.00 0.00 WZ1 -ATOM 573 H2 TIP3 195 1.626 4.798 -1.222 1.00 0.00 WZ1 -ATOM 574 OH2 TIP3 196 -11.246 3.895 -2.910 1.00 0.00 WZ1 -ATOM 575 H1 TIP3 196 -11.264 3.470 -2.053 1.00 0.00 WZ1 -ATOM 576 H2 TIP3 196 -10.441 3.577 -3.319 1.00 0.00 WZ1 -ATOM 577 OH2 TIP3 197 -9.104 2.605 -4.255 1.00 0.00 WZ1 -ATOM 578 H1 TIP3 197 -9.323 1.689 -4.086 1.00 0.00 WZ1 -ATOM 579 H2 TIP3 197 -8.280 2.745 -3.789 1.00 0.00 WZ1 -ATOM 580 OH2 TIP3 198 -6.567 3.075 -3.407 1.00 0.00 WZ1 -ATOM 581 H1 TIP3 198 -6.355 2.187 -3.693 1.00 0.00 WZ1 -ATOM 582 H2 TIP3 198 -6.503 3.041 -2.452 1.00 0.00 WZ1 -ATOM 583 OH2 TIP3 199 -3.059 -11.261 -4.262 1.00 0.00 WZ1 -ATOM 584 H1 TIP3 199 -3.733 -11.890 -4.007 1.00 0.00 WZ1 -ATOM 585 H2 TIP3 199 -2.495 -11.745 -4.865 1.00 0.00 WZ1 -ATOM 586 OH2 TIP3 200 2.084 -13.153 -4.149 1.00 0.00 WZ1 -ATOM 587 H1 TIP3 200 2.688 -12.606 -4.651 1.00 0.00 WZ1 -ATOM 588 H2 TIP3 200 1.214 -12.834 -4.390 1.00 0.00 WZ1 -ATOM 589 OH2 TIP3 201 3.811 -12.014 -5.816 1.00 0.00 WZ1 -ATOM 590 H1 TIP3 201 4.423 -12.529 -6.343 1.00 0.00 WZ1 -ATOM 591 H2 TIP3 201 4.193 -11.137 -5.793 1.00 0.00 WZ1 -ATOM 592 OH2 TIP3 202 -10.732 -12.627 -6.440 1.00 0.00 WZ1 -ATOM 593 H1 TIP3 202 -11.509 -12.861 -6.948 1.00 0.00 WZ1 -ATOM 594 H2 TIP3 202 -10.202 -13.423 -6.431 1.00 0.00 WZ1 -ATOM 595 OH2 TIP3 203 -11.896 -12.829 -10.637 1.00 0.00 WZ1 -ATOM 596 H1 TIP3 203 -11.457 -12.218 -11.228 1.00 0.00 WZ1 -ATOM 597 H2 TIP3 203 -12.529 -12.290 -10.163 1.00 0.00 WZ1 -ATOM 598 OH2 TIP3 204 -6.153 -12.700 -6.627 1.00 0.00 WZ1 -ATOM 599 H1 TIP3 204 -5.278 -12.312 -6.656 1.00 0.00 WZ1 -ATOM 600 H2 TIP3 204 -6.289 -12.915 -5.704 1.00 0.00 WZ1 -ATOM 601 OH2 TIP3 205 -0.596 -12.670 -4.978 1.00 0.00 WZ1 -ATOM 602 H1 TIP3 205 -0.520 -12.575 -5.927 1.00 0.00 WZ1 -ATOM 603 H2 TIP3 205 -0.871 -13.578 -4.849 1.00 0.00 WZ1 -ATOM 604 OH2 TIP3 206 0.757 -12.644 -9.285 1.00 0.00 WZ1 -ATOM 605 H1 TIP3 206 0.055 -12.029 -9.495 1.00 0.00 WZ1 -ATOM 606 H2 TIP3 206 0.313 -13.482 -9.154 1.00 0.00 WZ1 -ATOM 607 OH2 TIP3 207 -11.995 3.119 -9.739 1.00 0.00 WZ1 -ATOM 608 H1 TIP3 207 -12.680 3.081 -10.407 1.00 0.00 WZ1 -ATOM 609 H2 TIP3 207 -11.991 4.032 -9.451 1.00 0.00 WZ1 -ATOM 610 OH2 TIP3 208 -10.035 -10.913 -12.194 1.00 0.00 WZ1 -ATOM 611 H1 TIP3 208 -9.543 -11.543 -12.722 1.00 0.00 WZ1 -ATOM 612 H2 TIP3 208 -9.411 -10.617 -11.531 1.00 0.00 WZ1 -ATOM 613 OH2 TIP3 209 -5.009 -10.620 -9.737 1.00 0.00 WZ1 -ATOM 614 H1 TIP3 209 -4.831 -11.266 -9.054 1.00 0.00 WZ1 -ATOM 615 H2 TIP3 209 -5.062 -9.786 -9.270 1.00 0.00 WZ1 -ATOM 616 OH2 TIP3 210 -3.130 4.329 -11.341 1.00 0.00 WZ1 -ATOM 617 H1 TIP3 210 -2.264 4.696 -11.520 1.00 0.00 WZ1 -ATOM 618 H2 TIP3 210 -3.377 3.890 -12.155 1.00 0.00 WZ1 -ATOM 619 OH2 TIP3 211 3.579 3.892 -8.662 1.00 0.00 WZ1 -ATOM 620 H1 TIP3 211 3.384 3.144 -9.227 1.00 0.00 WZ1 -ATOM 621 H2 TIP3 211 3.540 4.650 -9.246 1.00 0.00 WZ1 -ATOM 622 OH2 TIP3 212 -10.774 -12.113 3.077 1.00 0.00 WZ1 -ATOM 623 H1 TIP3 212 -11.140 -12.878 3.520 1.00 0.00 WZ1 -ATOM 624 H2 TIP3 212 -9.861 -12.083 3.364 1.00 0.00 WZ1 -ATOM 625 OH2 TIP3 213 -8.801 -12.762 4.613 1.00 0.00 WZ1 -ATOM 626 H1 TIP3 213 -7.903 -13.036 4.428 1.00 0.00 WZ1 -ATOM 627 H2 TIP3 213 -9.188 -13.504 5.077 1.00 0.00 WZ1 -ATOM 628 OH2 TIP3 214 -10.177 4.039 -12.714 1.00 0.00 WZ1 -ATOM 629 H1 TIP3 214 -10.444 4.326 -11.841 1.00 0.00 WZ1 -ATOM 630 H2 TIP3 214 -9.405 3.493 -12.562 1.00 0.00 WZ1 -ATOM 631 OH2 TIP3 216 2.796 2.643 3.488 1.00 0.00 WZ1 -ATOM 632 H1 TIP3 216 2.014 2.457 2.968 1.00 0.00 WZ1 -ATOM 633 H2 TIP3 216 2.724 3.573 3.705 1.00 0.00 WZ1 -ATOM 634 OH2 TIP3 217 8.504 -4.601 -1.470 1.00 0.00 WZ1 -ATOM 635 H1 TIP3 217 8.545 -5.227 -0.746 1.00 0.00 WZ1 -ATOM 636 H2 TIP3 217 9.207 -3.977 -1.288 1.00 0.00 WZ1 -ATOM 637 OH2 TIP3 218 9.427 -0.151 -2.935 1.00 0.00 WZ1 -ATOM 638 H1 TIP3 218 9.058 -0.953 -3.304 1.00 0.00 WZ1 -ATOM 639 H2 TIP3 218 10.368 -0.320 -2.888 1.00 0.00 WZ1 -ATOM 640 OH2 TIP3 219 6.037 -6.491 -7.542 1.00 0.00 WZ1 -ATOM 641 H1 TIP3 219 5.590 -5.645 -7.560 1.00 0.00 WZ1 -ATOM 642 H2 TIP3 219 5.476 -7.071 -8.057 1.00 0.00 WZ1 -ATOM 643 OH2 TIP3 220 6.748 -4.329 -5.416 1.00 0.00 WZ1 -ATOM 644 H1 TIP3 220 6.961 -5.099 -4.889 1.00 0.00 WZ1 -ATOM 645 H2 TIP3 220 7.486 -4.239 -6.019 1.00 0.00 WZ1 -ATOM 646 OH2 TIP3 221 10.820 -9.287 -5.057 1.00 0.00 WZ1 -ATOM 647 H1 TIP3 221 10.864 -8.428 -5.475 1.00 0.00 WZ1 -ATOM 648 H2 TIP3 221 10.363 -9.840 -5.690 1.00 0.00 WZ1 -ATOM 649 OH2 TIP3 222 7.441 -6.891 -4.294 1.00 0.00 WZ1 -ATOM 650 H1 TIP3 222 8.094 -7.441 -3.862 1.00 0.00 WZ1 -ATOM 651 H2 TIP3 222 7.464 -7.165 -5.211 1.00 0.00 WZ1 -ATOM 652 OH2 TIP3 223 12.597 -5.341 -5.079 1.00 0.00 WZ1 -ATOM 653 H1 TIP3 223 13.213 -5.867 -4.570 1.00 0.00 WZ1 -ATOM 654 H2 TIP3 223 12.011 -5.981 -5.483 1.00 0.00 WZ1 -ATOM 655 OH2 TIP3 224 9.631 -10.370 -0.982 1.00 0.00 WZ1 -ATOM 656 H1 TIP3 224 9.412 -9.839 -1.749 1.00 0.00 WZ1 -ATOM 657 H2 TIP3 224 8.963 -10.143 -0.335 1.00 0.00 WZ1 -ATOM 658 OH2 TIP3 225 12.200 -2.694 -0.695 1.00 0.00 WZ1 -ATOM 659 H1 TIP3 225 11.460 -2.096 -0.592 1.00 0.00 WZ1 -ATOM 660 H2 TIP3 225 12.914 -2.140 -1.011 1.00 0.00 WZ1 -ATOM 661 OH2 TIP3 226 9.224 -8.477 -3.030 1.00 0.00 WZ1 -ATOM 662 H1 TIP3 226 9.838 -7.845 -2.657 1.00 0.00 WZ1 -ATOM 663 H2 TIP3 226 9.736 -8.950 -3.687 1.00 0.00 WZ1 -ATOM 664 OH2 TIP3 227 10.607 -0.730 0.092 1.00 0.00 WZ1 -ATOM 665 H1 TIP3 227 10.602 0.150 -0.286 1.00 0.00 WZ1 -ATOM 666 H2 TIP3 227 9.754 -0.813 0.517 1.00 0.00 WZ1 -ATOM 667 OH2 TIP3 228 6.728 -1.059 -9.126 1.00 0.00 WZ1 -ATOM 668 H1 TIP3 228 6.456 -0.830 -10.015 1.00 0.00 WZ1 -ATOM 669 H2 TIP3 228 6.774 -0.221 -8.666 1.00 0.00 WZ1 -ATOM 670 OH2 TIP3 229 10.975 -3.387 -6.195 1.00 0.00 WZ1 -ATOM 671 H1 TIP3 229 10.644 -3.757 -7.014 1.00 0.00 WZ1 -ATOM 672 H2 TIP3 229 11.563 -4.057 -5.848 1.00 0.00 WZ1 -ATOM 673 OH2 TIP3 230 12.341 0.042 -3.514 1.00 0.00 WZ1 -ATOM 674 H1 TIP3 230 12.247 -0.537 -4.271 1.00 0.00 WZ1 -ATOM 675 H2 TIP3 230 13.071 -0.330 -3.018 1.00 0.00 WZ1 -ATOM 676 OH2 TIP3 231 11.341 -4.618 -2.562 1.00 0.00 WZ1 -ATOM 677 H1 TIP3 231 11.906 -4.497 -3.325 1.00 0.00 WZ1 -ATOM 678 H2 TIP3 231 11.660 -3.980 -1.923 1.00 0.00 WZ1 -ATOM 679 OH2 TIP3 232 12.221 -0.219 2.155 1.00 0.00 WZ1 -ATOM 680 H1 TIP3 232 11.910 0.564 2.611 1.00 0.00 WZ1 -ATOM 681 H2 TIP3 232 11.571 -0.372 1.470 1.00 0.00 WZ1 -ATOM 682 OH2 TIP3 233 9.141 -4.021 1.384 1.00 0.00 WZ1 -ATOM 683 H1 TIP3 233 9.212 -3.370 2.082 1.00 0.00 WZ1 -ATOM 684 H2 TIP3 233 8.251 -3.918 1.049 1.00 0.00 WZ1 -ATOM 685 OH2 TIP3 234 10.461 1.853 2.919 1.00 0.00 WZ1 -ATOM 686 H1 TIP3 234 10.468 1.717 1.971 1.00 0.00 WZ1 -ATOM 687 H2 TIP3 234 9.545 1.736 3.171 1.00 0.00 WZ1 -ATOM 688 OH2 TIP3 235 9.965 -4.317 -8.606 1.00 0.00 WZ1 -ATOM 689 H1 TIP3 235 9.673 -3.549 -9.097 1.00 0.00 WZ1 -ATOM 690 H2 TIP3 235 9.290 -4.976 -8.769 1.00 0.00 WZ1 -ATOM 691 OH2 TIP3 236 6.058 -1.954 0.209 1.00 0.00 WZ1 -ATOM 692 H1 TIP3 236 5.557 -1.982 -0.606 1.00 0.00 WZ1 -ATOM 693 H2 TIP3 236 6.063 -2.860 0.519 1.00 0.00 WZ1 -ATOM 694 OH2 TIP3 237 5.808 0.826 -2.907 1.00 0.00 WZ1 -ATOM 695 H1 TIP3 237 6.754 0.682 -2.926 1.00 0.00 WZ1 -ATOM 696 H2 TIP3 237 5.696 1.610 -2.370 1.00 0.00 WZ1 -ATOM 697 OH2 TIP3 238 9.052 3.627 -6.762 1.00 0.00 WZ1 -ATOM 698 H1 TIP3 238 9.204 3.279 -5.883 1.00 0.00 WZ1 -ATOM 699 H2 TIP3 238 8.201 3.271 -7.017 1.00 0.00 WZ1 -ATOM 700 OH2 TIP3 239 8.307 -0.631 1.252 1.00 0.00 WZ1 -ATOM 701 H1 TIP3 239 8.523 -0.992 2.112 1.00 0.00 WZ1 -ATOM 702 H2 TIP3 239 7.451 -1.005 1.043 1.00 0.00 WZ1 -ATOM 703 OH2 TIP3 240 10.926 -12.161 -2.752 1.00 0.00 WZ1 -ATOM 704 H1 TIP3 240 10.064 -12.248 -3.160 1.00 0.00 WZ1 -ATOM 705 H2 TIP3 240 10.903 -11.305 -2.325 1.00 0.00 WZ1 -ATOM 706 OH2 TIP3 241 11.017 -7.195 -1.657 1.00 0.00 WZ1 -ATOM 707 H1 TIP3 241 10.375 -7.235 -0.948 1.00 0.00 WZ1 -ATOM 708 H2 TIP3 241 11.054 -6.269 -1.895 1.00 0.00 WZ1 -ATOM 709 OH2 TIP3 242 11.014 -6.974 -6.745 1.00 0.00 WZ1 -ATOM 710 H1 TIP3 242 10.121 -7.315 -6.804 1.00 0.00 WZ1 -ATOM 711 H2 TIP3 242 11.464 -7.351 -7.501 1.00 0.00 WZ1 -ATOM 712 OH2 TIP3 243 8.767 -6.875 0.210 1.00 0.00 WZ1 -ATOM 713 H1 TIP3 243 8.729 -6.475 1.079 1.00 0.00 WZ1 -ATOM 714 H2 TIP3 243 8.276 -7.692 0.300 1.00 0.00 WZ1 -ATOM 715 OH2 TIP3 244 12.133 -9.501 -12.992 1.00 0.00 WZ1 -ATOM 716 H1 TIP3 244 11.702 -9.946 -12.262 1.00 0.00 WZ1 -ATOM 717 H2 TIP3 244 11.414 -9.129 -13.504 1.00 0.00 WZ1 -ATOM 718 OH2 TIP3 245 5.375 -9.759 -5.940 1.00 0.00 WZ1 -ATOM 719 H1 TIP3 245 6.006 -9.787 -5.220 1.00 0.00 WZ1 -ATOM 720 H2 TIP3 245 5.824 -10.184 -6.670 1.00 0.00 WZ1 -ATOM 721 OH2 TIP3 246 6.649 -9.012 -10.516 1.00 0.00 WZ1 -ATOM 722 H1 TIP3 246 7.123 -8.421 -11.101 1.00 0.00 WZ1 -ATOM 723 H2 TIP3 246 5.932 -8.482 -10.169 1.00 0.00 WZ1 -ATOM 724 OH2 TIP3 247 8.424 -7.918 -6.832 1.00 0.00 WZ1 -ATOM 725 H1 TIP3 247 7.534 -7.818 -7.172 1.00 0.00 WZ1 -ATOM 726 H2 TIP3 247 8.720 -8.759 -7.178 1.00 0.00 WZ1 -ATOM 727 OH2 TIP3 248 12.077 -7.917 -9.176 1.00 0.00 WZ1 -ATOM 728 H1 TIP3 248 13.008 -7.788 -8.997 1.00 0.00 WZ1 -ATOM 729 H2 TIP3 248 11.862 -7.248 -9.825 1.00 0.00 WZ1 -ATOM 730 OH2 TIP3 249 10.751 -6.723 -11.609 1.00 0.00 WZ1 -ATOM 731 H1 TIP3 249 10.208 -7.103 -12.300 1.00 0.00 WZ1 -ATOM 732 H2 TIP3 249 11.584 -6.529 -12.038 1.00 0.00 WZ1 -ATOM 733 OH2 TIP3 250 8.886 -2.166 3.490 1.00 0.00 WZ1 -ATOM 734 H1 TIP3 250 9.618 -1.911 4.052 1.00 0.00 WZ1 -ATOM 735 H2 TIP3 250 8.106 -1.962 4.006 1.00 0.00 WZ1 -ATOM 736 OH2 TIP3 251 9.917 -10.622 -7.353 1.00 0.00 WZ1 -ATOM 737 H1 TIP3 251 9.600 -11.525 -7.389 1.00 0.00 WZ1 -ATOM 738 H2 TIP3 251 10.699 -10.621 -7.906 1.00 0.00 WZ1 -ATOM 739 OH2 TIP3 252 9.211 -2.863 -3.904 1.00 0.00 WZ1 -ATOM 740 H1 TIP3 252 9.956 -2.865 -4.505 1.00 0.00 WZ1 -ATOM 741 H2 TIP3 252 9.289 -3.686 -3.422 1.00 0.00 WZ1 -ATOM 742 OH2 TIP3 253 6.219 -4.402 1.411 1.00 0.00 WZ1 -ATOM 743 H1 TIP3 253 6.442 -4.820 2.243 1.00 0.00 WZ1 -ATOM 744 H2 TIP3 253 5.617 -5.015 0.989 1.00 0.00 WZ1 -ATOM 745 OH2 TIP3 255 11.586 0.655 -6.499 1.00 0.00 WZ1 -ATOM 746 H1 TIP3 255 12.113 1.429 -6.699 1.00 0.00 WZ1 -ATOM 747 H2 TIP3 255 10.706 0.880 -6.801 1.00 0.00 WZ1 -ATOM 748 OH2 TIP3 256 7.341 -4.482 -11.912 1.00 0.00 WZ1 -ATOM 749 H1 TIP3 256 7.957 -3.856 -11.533 1.00 0.00 WZ1 -ATOM 750 H2 TIP3 256 6.479 -4.166 -11.640 1.00 0.00 WZ1 -ATOM 751 OH2 TIP3 257 13.013 -1.682 -6.923 1.00 0.00 WZ1 -ATOM 752 H1 TIP3 257 12.772 -0.756 -6.881 1.00 0.00 WZ1 -ATOM 753 H2 TIP3 257 12.272 -2.141 -6.527 1.00 0.00 WZ1 -ATOM 754 OH2 TIP3 258 11.696 3.340 -7.378 1.00 0.00 WZ1 -ATOM 755 H1 TIP3 258 10.746 3.446 -7.326 1.00 0.00 WZ1 -ATOM 756 H2 TIP3 258 12.048 4.161 -7.033 1.00 0.00 WZ1 -ATOM 757 OH2 TIP3 259 7.853 -9.649 0.969 1.00 0.00 WZ1 -ATOM 758 H1 TIP3 259 6.960 -9.310 0.902 1.00 0.00 WZ1 -ATOM 759 H2 TIP3 259 7.754 -10.504 1.388 1.00 0.00 WZ1 -ATOM 760 OH2 TIP3 260 7.504 2.156 -0.596 1.00 0.00 WZ1 -ATOM 761 H1 TIP3 260 7.721 1.224 -0.627 1.00 0.00 WZ1 -ATOM 762 H2 TIP3 260 7.750 2.430 0.288 1.00 0.00 WZ1 -ATOM 763 OH2 TIP3 261 13.366 0.607 -13.386 1.00 0.00 WZ1 -ATOM 764 H1 TIP3 261 13.604 -0.141 -13.933 1.00 0.00 WZ1 -ATOM 765 H2 TIP3 261 13.097 0.219 -12.554 1.00 0.00 WZ1 -ATOM 766 OH2 TIP3 262 12.303 0.178 -10.930 1.00 0.00 WZ1 -ATOM 767 H1 TIP3 262 12.449 -0.342 -10.140 1.00 0.00 WZ1 -ATOM 768 H2 TIP3 262 12.300 1.084 -10.624 1.00 0.00 WZ1 -ATOM 769 OH2 TIP3 263 8.756 -2.570 -10.420 1.00 0.00 WZ1 -ATOM 770 H1 TIP3 263 8.070 -2.218 -9.853 1.00 0.00 WZ1 -ATOM 771 H2 TIP3 263 9.278 -1.807 -10.666 1.00 0.00 WZ1 -ATOM 772 OH2 TIP3 264 12.379 2.919 -10.199 1.00 0.00 WZ1 -ATOM 773 H1 TIP3 264 12.539 3.718 -10.700 1.00 0.00 WZ1 -ATOM 774 H2 TIP3 264 12.181 3.225 -9.314 1.00 0.00 WZ1 -ATOM 775 OH2 TIP3 265 11.113 -10.383 -10.583 1.00 0.00 WZ1 -ATOM 776 H1 TIP3 265 11.030 -9.495 -10.237 1.00 0.00 WZ1 -ATOM 777 H2 TIP3 265 12.003 -10.649 -10.352 1.00 0.00 WZ1 -ATOM 778 OH2 TIP3 266 9.372 0.044 -11.523 1.00 0.00 WZ1 -ATOM 779 H1 TIP3 266 9.964 0.743 -11.247 1.00 0.00 WZ1 -ATOM 780 H2 TIP3 266 9.831 -0.389 -12.242 1.00 0.00 WZ1 -ATOM 781 OH2 TIP3 267 7.687 -7.292 -12.407 1.00 0.00 WZ1 -ATOM 782 H1 TIP3 267 7.643 -6.353 -12.228 1.00 0.00 WZ1 -ATOM 783 H2 TIP3 267 6.800 -7.527 -12.677 1.00 0.00 WZ1 -ATOM 784 OH2 TIP3 268 8.496 -12.510 -3.734 1.00 0.00 WZ1 -ATOM 785 H1 TIP3 268 8.267 -12.451 -4.661 1.00 0.00 WZ1 -ATOM 786 H2 TIP3 268 8.053 -13.302 -3.427 1.00 0.00 WZ1 -ATOM 787 OH2 TIP3 269 7.426 1.430 -7.573 1.00 0.00 WZ1 -ATOM 788 H1 TIP3 269 6.594 1.903 -7.546 1.00 0.00 WZ1 -ATOM 789 H2 TIP3 269 7.972 1.940 -8.172 1.00 0.00 WZ1 -ATOM 790 OH2 TIP3 270 6.714 4.043 3.757 1.00 0.00 WZ1 -ATOM 791 H1 TIP3 270 7.255 3.826 4.517 1.00 0.00 WZ1 -ATOM 792 H2 TIP3 270 6.233 3.237 3.567 1.00 0.00 WZ1 -ATOM 793 OH2 TIP3 271 11.312 2.962 5.377 1.00 0.00 WZ1 -ATOM 794 H1 TIP3 271 12.079 2.503 5.718 1.00 0.00 WZ1 -ATOM 795 H2 TIP3 271 11.290 2.736 4.447 1.00 0.00 WZ1 -ATOM 796 OH2 TIP3 272 6.621 -2.147 4.711 1.00 0.00 WZ1 -ATOM 797 H1 TIP3 272 6.765 -3.049 4.425 1.00 0.00 WZ1 -ATOM 798 H2 TIP3 272 5.849 -1.861 4.223 1.00 0.00 WZ1 -ATOM 799 OH2 TIP3 273 10.963 -1.803 -13.156 1.00 0.00 WZ1 -ATOM 800 H1 TIP3 273 11.027 -2.597 -12.626 1.00 0.00 WZ1 -ATOM 801 H2 TIP3 273 11.616 -1.922 -13.846 1.00 0.00 WZ1 -ATOM 802 OH2 TIP3 274 13.277 -2.177 4.144 1.00 0.00 WZ1 -ATOM 803 H1 TIP3 274 12.948 -1.906 3.286 1.00 0.00 WZ1 -ATOM 804 H2 TIP3 274 13.429 -3.118 4.056 1.00 0.00 WZ1 -ATOM 805 OH2 TIP3 275 7.454 -4.946 4.131 1.00 0.00 WZ1 -ATOM 806 H1 TIP3 275 7.862 -5.804 4.010 1.00 0.00 WZ1 -ATOM 807 H2 TIP3 275 7.194 -4.932 5.052 1.00 0.00 WZ1 -ATOM 808 OH2 TIP3 276 12.112 -3.831 -10.851 1.00 0.00 WZ1 -ATOM 809 H1 TIP3 276 11.652 -4.315 -10.165 1.00 0.00 WZ1 -ATOM 810 H2 TIP3 276 12.367 -4.499 -11.487 1.00 0.00 WZ1 -ATOM 811 OH2 TIP3 277 11.401 -5.938 1.505 1.00 0.00 WZ1 -ATOM 812 H1 TIP3 277 10.783 -5.263 1.786 1.00 0.00 WZ1 -ATOM 813 H2 TIP3 277 11.745 -5.616 0.672 1.00 0.00 WZ1 -ATOM 814 OH2 TIP3 279 11.740 -8.583 2.588 1.00 0.00 WZ1 -ATOM 815 H1 TIP3 279 11.890 -9.312 1.986 1.00 0.00 WZ1 -ATOM 816 H2 TIP3 279 11.743 -7.806 2.029 1.00 0.00 WZ1 -ATOM 817 OH2 TIP3 280 12.153 -10.213 0.080 1.00 0.00 WZ1 -ATOM 818 H1 TIP3 280 12.689 -9.762 -0.572 1.00 0.00 WZ1 -ATOM 819 H2 TIP3 280 11.301 -10.321 -0.342 1.00 0.00 WZ1 -ATOM 820 OH2 TIP3 281 10.219 -7.384 4.499 1.00 0.00 WZ1 -ATOM 821 H1 TIP3 281 9.452 -7.917 4.289 1.00 0.00 WZ1 -ATOM 822 H2 TIP3 281 10.898 -7.694 3.900 1.00 0.00 WZ1 -ATOM 823 OH2 TIP3 282 12.959 -12.757 0.512 1.00 0.00 WZ1 -ATOM 824 H1 TIP3 282 12.860 -11.810 0.406 1.00 0.00 WZ1 -ATOM 825 H2 TIP3 282 12.216 -13.129 0.036 1.00 0.00 WZ1 -ATOM 826 OH2 TIP3 283 8.399 -9.464 4.204 1.00 0.00 WZ1 -ATOM 827 H1 TIP3 283 8.611 -10.170 3.593 1.00 0.00 WZ1 -ATOM 828 H2 TIP3 283 8.288 -9.901 5.048 1.00 0.00 WZ1 -ATOM 829 OH2 TIP3 285 13.080 5.103 -11.587 1.00 0.00 WZ1 -ATOM 830 H1 TIP3 285 14.013 5.261 -11.443 1.00 0.00 WZ1 -ATOM 831 H2 TIP3 285 12.816 5.778 -12.212 1.00 0.00 WZ1 -ATOM 832 OH2 TIP3 286 6.649 -0.261 -12.104 1.00 0.00 WZ1 -ATOM 833 H1 TIP3 286 7.563 -0.182 -11.831 1.00 0.00 WZ1 -ATOM 834 H2 TIP3 286 6.656 -0.948 -12.771 1.00 0.00 WZ1 -ATOM 835 OH2 TIP3 287 5.298 5.132 -7.027 1.00 0.00 WZ1 -ATOM 836 H1 TIP3 287 4.651 4.670 -7.560 1.00 0.00 WZ1 -ATOM 837 H2 TIP3 287 5.652 4.461 -6.444 1.00 0.00 WZ1 -ATOM 838 OH2 TIP3 288 6.168 3.213 -5.222 1.00 0.00 WZ1 -ATOM 839 H1 TIP3 288 5.833 2.333 -5.050 1.00 0.00 WZ1 -ATOM 840 H2 TIP3 288 6.390 3.558 -4.358 1.00 0.00 WZ1 -ATOM 841 OH2 TIP3 289 6.248 -3.712 -2.771 1.00 0.00 WZ1 -ATOM 842 H1 TIP3 289 6.432 -3.793 -3.706 1.00 0.00 WZ1 -ATOM 843 H2 TIP3 289 7.097 -3.836 -2.347 1.00 0.00 WZ1 -ATOM 844 OH2 TIP3 290 5.845 -8.441 3.370 1.00 0.00 WZ1 -ATOM 845 H1 TIP3 290 6.765 -8.563 3.607 1.00 0.00 WZ1 -ATOM 846 H2 TIP3 290 5.396 -9.191 3.760 1.00 0.00 WZ1 -ATOM 847 OH2 TIP3 291 7.066 -10.129 -3.739 1.00 0.00 WZ1 -ATOM 848 H1 TIP3 291 7.512 -10.921 -3.437 1.00 0.00 WZ1 -ATOM 849 H2 TIP3 291 7.533 -9.412 -3.308 1.00 0.00 WZ1 -ATOM 850 OH2 TIP3 292 5.370 -7.130 -2.669 1.00 0.00 WZ1 -ATOM 851 H1 TIP3 292 5.862 -7.351 -3.460 1.00 0.00 WZ1 -ATOM 852 H2 TIP3 292 5.733 -6.289 -2.389 1.00 0.00 WZ1 -ATOM 853 OH2 TIP3 293 5.684 -10.872 -8.615 1.00 0.00 WZ1 -ATOM 854 H1 TIP3 293 4.759 -10.663 -8.745 1.00 0.00 WZ1 -ATOM 855 H2 TIP3 293 6.138 -10.388 -9.305 1.00 0.00 WZ1 -ATOM 856 OH2 TIP3 294 5.648 -12.134 -0.271 1.00 0.00 WZ1 -ATOM 857 H1 TIP3 294 4.983 -12.380 0.372 1.00 0.00 WZ1 -ATOM 858 H2 TIP3 294 5.205 -11.512 -0.848 1.00 0.00 WZ1 -ATOM 859 OH2 TIP3 295 7.840 1.042 3.874 1.00 0.00 WZ1 -ATOM 860 H1 TIP3 295 7.019 1.216 3.413 1.00 0.00 WZ1 -ATOM 861 H2 TIP3 295 7.587 0.968 4.794 1.00 0.00 WZ1 -ATOM 862 OH2 TIP3 296 10.794 2.016 0.132 1.00 0.00 WZ1 -ATOM 863 H1 TIP3 296 10.369 2.826 -0.151 1.00 0.00 WZ1 -ATOM 864 H2 TIP3 296 11.698 2.101 -0.170 1.00 0.00 WZ1 -ATOM 865 OH2 TIP3 297 8.196 5.272 0.180 1.00 0.00 WZ1 -ATOM 866 H1 TIP3 297 7.475 5.712 -0.272 1.00 0.00 WZ1 -ATOM 867 H2 TIP3 297 7.830 5.022 1.028 1.00 0.00 WZ1 -ATOM 868 OH2 TIP3 298 10.663 4.873 -0.791 1.00 0.00 WZ1 -ATOM 869 H1 TIP3 298 9.798 4.944 -0.387 1.00 0.00 WZ1 -ATOM 870 H2 TIP3 298 10.608 5.419 -1.575 1.00 0.00 WZ1 -ATOM 871 OH2 TIP3 299 7.610 3.895 -2.910 1.00 0.00 WZ1 -ATOM 872 H1 TIP3 299 7.592 3.470 -2.053 1.00 0.00 WZ1 -ATOM 873 H2 TIP3 299 8.415 3.577 -3.319 1.00 0.00 WZ1 -ATOM 874 OH2 TIP3 300 9.752 2.605 -4.255 1.00 0.00 WZ1 -ATOM 875 H1 TIP3 300 9.533 1.689 -4.086 1.00 0.00 WZ1 -ATOM 876 H2 TIP3 300 10.576 2.745 -3.789 1.00 0.00 WZ1 -ATOM 877 OH2 TIP3 301 12.289 3.075 -3.407 1.00 0.00 WZ1 -ATOM 878 H1 TIP3 301 12.501 2.187 -3.693 1.00 0.00 WZ1 -ATOM 879 H2 TIP3 301 12.353 3.041 -2.452 1.00 0.00 WZ1 -ATOM 880 OH2 TIP3 302 8.124 -12.627 -6.440 1.00 0.00 WZ1 -ATOM 881 H1 TIP3 302 7.347 -12.861 -6.948 1.00 0.00 WZ1 -ATOM 882 H2 TIP3 302 8.654 -13.423 -6.431 1.00 0.00 WZ1 -ATOM 883 OH2 TIP3 303 6.960 -12.829 -10.637 1.00 0.00 WZ1 -ATOM 884 H1 TIP3 303 7.399 -12.218 -11.228 1.00 0.00 WZ1 -ATOM 885 H2 TIP3 303 6.327 -12.290 -10.163 1.00 0.00 WZ1 -ATOM 886 OH2 TIP3 304 12.703 -12.700 -6.627 1.00 0.00 WZ1 -ATOM 887 H1 TIP3 304 13.578 -12.312 -6.656 1.00 0.00 WZ1 -ATOM 888 H2 TIP3 304 12.567 -12.915 -5.704 1.00 0.00 WZ1 -ATOM 889 OH2 TIP3 305 6.861 3.119 -9.739 1.00 0.00 WZ1 -ATOM 890 H1 TIP3 305 6.176 3.081 -10.407 1.00 0.00 WZ1 -ATOM 891 H2 TIP3 305 6.865 4.032 -9.451 1.00 0.00 WZ1 -ATOM 892 OH2 TIP3 306 8.821 -10.913 -12.194 1.00 0.00 WZ1 -ATOM 893 H1 TIP3 306 9.313 -11.543 -12.722 1.00 0.00 WZ1 -ATOM 894 H2 TIP3 306 9.445 -10.617 -11.531 1.00 0.00 WZ1 -ATOM 895 OH2 TIP3 307 8.082 -12.113 3.077 1.00 0.00 WZ1 -ATOM 896 H1 TIP3 307 7.716 -12.878 3.520 1.00 0.00 WZ1 -ATOM 897 H2 TIP3 307 8.995 -12.083 3.364 1.00 0.00 WZ1 -ATOM 898 OH2 TIP3 308 10.055 -12.762 4.613 1.00 0.00 WZ1 -ATOM 899 H1 TIP3 308 10.953 -13.036 4.428 1.00 0.00 WZ1 -ATOM 900 H2 TIP3 308 9.668 -13.504 5.077 1.00 0.00 WZ1 -ATOM 901 OH2 TIP3 309 8.679 4.039 -12.714 1.00 0.00 WZ1 -ATOM 902 H1 TIP3 309 8.412 4.326 -11.841 1.00 0.00 WZ1 -ATOM 903 H2 TIP3 309 9.451 3.493 -12.562 1.00 0.00 WZ1 -ATOM 904 OH2 TIP3 310 -12.819 12.365 -7.542 1.00 0.00 WZ1 -ATOM 905 H1 TIP3 310 -13.266 13.211 -7.560 1.00 0.00 WZ1 -ATOM 906 H2 TIP3 310 -13.380 11.785 -8.057 1.00 0.00 WZ1 -ATOM 907 OH2 TIP3 311 4.332 8.674 -1.796 1.00 0.00 WZ1 -ATOM 908 H1 TIP3 311 4.381 9.284 -1.060 1.00 0.00 WZ1 -ATOM 909 H2 TIP3 311 4.757 9.135 -2.519 1.00 0.00 WZ1 -ATOM 910 OH2 TIP3 312 -1.190 11.467 -2.329 1.00 0.00 WZ1 -ATOM 911 H1 TIP3 312 -1.048 10.521 -2.309 1.00 0.00 WZ1 -ATOM 912 H2 TIP3 312 -1.297 11.674 -3.258 1.00 0.00 WZ1 -ATOM 913 OH2 TIP3 313 -8.036 9.569 -5.057 1.00 0.00 WZ1 -ATOM 914 H1 TIP3 313 -7.992 10.428 -5.475 1.00 0.00 WZ1 -ATOM 915 H2 TIP3 313 -8.493 9.016 -5.690 1.00 0.00 WZ1 -ATOM 916 OH2 TIP3 314 -0.313 9.699 -6.656 1.00 0.00 WZ1 -ATOM 917 H1 TIP3 314 0.333 9.370 -6.031 1.00 0.00 WZ1 -ATOM 918 H2 TIP3 314 0.197 10.217 -7.279 1.00 0.00 WZ1 -ATOM 919 OH2 TIP3 315 -11.415 11.965 -4.294 1.00 0.00 WZ1 -ATOM 920 H1 TIP3 315 -10.762 11.415 -3.862 1.00 0.00 WZ1 -ATOM 921 H2 TIP3 315 -11.392 11.691 -5.211 1.00 0.00 WZ1 -ATOM 922 OH2 TIP3 316 4.723 10.152 0.440 1.00 0.00 WZ1 -ATOM 923 H1 TIP3 316 4.035 10.810 0.345 1.00 0.00 WZ1 -ATOM 924 H2 TIP3 316 4.739 9.955 1.377 1.00 0.00 WZ1 -ATOM 925 OH2 TIP3 317 -9.225 8.486 -0.982 1.00 0.00 WZ1 -ATOM 926 H1 TIP3 317 -9.444 9.017 -1.749 1.00 0.00 WZ1 -ATOM 927 H2 TIP3 317 -9.893 8.713 -0.335 1.00 0.00 WZ1 -ATOM 928 OH2 TIP3 318 1.451 8.990 -4.675 1.00 0.00 WZ1 -ATOM 929 H1 TIP3 318 1.235 8.224 -4.143 1.00 0.00 WZ1 -ATOM 930 H2 TIP3 318 2.106 9.463 -4.162 1.00 0.00 WZ1 -ATOM 931 OH2 TIP3 319 -9.632 10.379 -3.030 1.00 0.00 WZ1 -ATOM 932 H1 TIP3 319 -9.018 11.011 -2.657 1.00 0.00 WZ1 -ATOM 933 H2 TIP3 319 -9.120 9.906 -3.687 1.00 0.00 WZ1 -ATOM 934 OH2 TIP3 320 1.798 7.705 -0.996 1.00 0.00 WZ1 -ATOM 935 H1 TIP3 320 1.062 8.316 -1.034 1.00 0.00 WZ1 -ATOM 936 H2 TIP3 320 2.481 8.120 -1.522 1.00 0.00 WZ1 -ATOM 937 OH2 TIP3 321 -5.199 5.792 -3.530 1.00 0.00 WZ1 -ATOM 938 H1 TIP3 321 -5.317 4.844 -3.584 1.00 0.00 WZ1 -ATOM 939 H2 TIP3 321 -6.054 6.125 -3.257 1.00 0.00 WZ1 -ATOM 940 OH2 TIP3 322 -2.879 13.087 -11.991 1.00 0.00 WZ1 -ATOM 941 H1 TIP3 322 -2.178 13.110 -11.340 1.00 0.00 WZ1 -ATOM 942 H2 TIP3 322 -2.576 12.459 -12.647 1.00 0.00 WZ1 -ATOM 943 OH2 TIP3 323 0.371 13.013 0.990 1.00 0.00 WZ1 -ATOM 944 H1 TIP3 323 0.451 13.777 1.562 1.00 0.00 WZ1 -ATOM 945 H2 TIP3 323 -0.231 13.292 0.299 1.00 0.00 WZ1 -ATOM 946 OH2 TIP3 324 3.043 5.751 -10.580 1.00 0.00 WZ1 -ATOM 947 H1 TIP3 324 2.143 5.890 -10.285 1.00 0.00 WZ1 -ATOM 948 H2 TIP3 324 3.295 6.583 -10.982 1.00 0.00 WZ1 -ATOM 949 OH2 TIP3 325 2.302 11.841 3.256 1.00 0.00 WZ1 -ATOM 950 H1 TIP3 325 1.895 12.322 2.535 1.00 0.00 WZ1 -ATOM 951 H2 TIP3 325 2.343 10.936 2.948 1.00 0.00 WZ1 -ATOM 952 OH2 TIP3 326 -7.930 6.695 -2.752 1.00 0.00 WZ1 -ATOM 953 H1 TIP3 326 -8.792 6.608 -3.160 1.00 0.00 WZ1 -ATOM 954 H2 TIP3 326 -7.953 7.551 -2.325 1.00 0.00 WZ1 -ATOM 955 OH2 TIP3 327 -3.267 6.417 0.622 1.00 0.00 WZ1 -ATOM 956 H1 TIP3 327 -2.847 6.002 1.375 1.00 0.00 WZ1 -ATOM 957 H2 TIP3 327 -4.200 6.239 0.740 1.00 0.00 WZ1 -ATOM 958 OH2 TIP3 328 0.059 10.173 1.476 1.00 0.00 WZ1 -ATOM 959 H1 TIP3 328 -0.455 10.047 2.273 1.00 0.00 WZ1 -ATOM 960 H2 TIP3 328 -0.096 11.085 1.231 1.00 0.00 WZ1 -ATOM 961 OH2 TIP3 329 -3.606 8.910 -12.093 1.00 0.00 WZ1 -ATOM 962 H1 TIP3 329 -3.859 8.929 -11.170 1.00 0.00 WZ1 -ATOM 963 H2 TIP3 329 -3.862 8.038 -12.394 1.00 0.00 WZ1 -ATOM 964 OH2 TIP3 330 -7.839 11.661 -1.657 1.00 0.00 WZ1 -ATOM 965 H1 TIP3 330 -8.481 11.621 -0.948 1.00 0.00 WZ1 -ATOM 966 H2 TIP3 330 -7.802 12.587 -1.895 1.00 0.00 WZ1 -ATOM 967 OH2 TIP3 331 -7.842 11.882 -6.745 1.00 0.00 WZ1 -ATOM 968 H1 TIP3 331 -8.735 11.541 -6.804 1.00 0.00 WZ1 -ATOM 969 H2 TIP3 331 -7.392 11.505 -7.501 1.00 0.00 WZ1 -ATOM 970 OH2 TIP3 332 -2.307 12.298 -7.928 1.00 0.00 WZ1 -ATOM 971 H1 TIP3 332 -2.716 13.113 -8.220 1.00 0.00 WZ1 -ATOM 972 H2 TIP3 332 -1.586 12.158 -8.543 1.00 0.00 WZ1 -ATOM 973 OH2 TIP3 333 -3.205 12.474 3.560 1.00 0.00 WZ1 -ATOM 974 H1 TIP3 333 -3.767 11.769 3.881 1.00 0.00 WZ1 -ATOM 975 H2 TIP3 333 -2.378 12.353 4.028 1.00 0.00 WZ1 -ATOM 976 OH2 TIP3 334 -1.302 11.744 -5.114 1.00 0.00 WZ1 -ATOM 977 H1 TIP3 334 -1.497 12.350 -5.829 1.00 0.00 WZ1 -ATOM 978 H2 TIP3 334 -1.121 10.910 -5.549 1.00 0.00 WZ1 -ATOM 979 OH2 TIP3 335 -10.089 11.981 0.210 1.00 0.00 WZ1 -ATOM 980 H1 TIP3 335 -10.127 12.381 1.079 1.00 0.00 WZ1 -ATOM 981 H2 TIP3 335 -10.580 11.164 0.300 1.00 0.00 WZ1 -ATOM 982 OH2 TIP3 336 -6.723 9.355 -12.992 1.00 0.00 WZ1 -ATOM 983 H1 TIP3 336 -7.154 8.910 -12.262 1.00 0.00 WZ1 -ATOM 984 H2 TIP3 336 -7.442 9.727 -13.504 1.00 0.00 WZ1 -ATOM 985 OH2 TIP3 337 -13.481 9.097 -5.940 1.00 0.00 WZ1 -ATOM 986 H1 TIP3 337 -12.850 9.069 -5.220 1.00 0.00 WZ1 -ATOM 987 H2 TIP3 337 -13.032 8.672 -6.670 1.00 0.00 WZ1 -ATOM 988 OH2 TIP3 338 -12.207 9.844 -10.516 1.00 0.00 WZ1 -ATOM 989 H1 TIP3 338 -11.733 10.435 -11.101 1.00 0.00 WZ1 -ATOM 990 H2 TIP3 338 -12.924 10.374 -10.169 1.00 0.00 WZ1 -ATOM 991 OH2 TIP3 339 -2.038 13.382 -0.443 1.00 0.00 WZ1 -ATOM 992 H1 TIP3 339 -1.715 12.751 -1.086 1.00 0.00 WZ1 -ATOM 993 H2 TIP3 339 -2.478 12.847 0.218 1.00 0.00 WZ1 -ATOM 994 OH2 TIP3 340 -5.261 9.310 -5.659 1.00 0.00 WZ1 -ATOM 995 H1 TIP3 340 -6.172 9.366 -5.370 1.00 0.00 WZ1 -ATOM 996 H2 TIP3 340 -4.755 9.249 -4.848 1.00 0.00 WZ1 -ATOM 997 OH2 TIP3 341 -10.432 10.938 -6.832 1.00 0.00 WZ1 -ATOM 998 H1 TIP3 341 -11.322 11.038 -7.172 1.00 0.00 WZ1 -ATOM 999 H2 TIP3 341 -10.136 10.097 -7.178 1.00 0.00 WZ1 -ATOM 1000 OH2 TIP3 342 -6.779 10.939 -9.176 1.00 0.00 WZ1 -ATOM 1001 H1 TIP3 342 -5.848 11.068 -8.997 1.00 0.00 WZ1 -ATOM 1002 H2 TIP3 342 -6.994 11.608 -9.825 1.00 0.00 WZ1 -ATOM 1003 OH2 TIP3 343 -0.856 8.544 -2.395 1.00 0.00 WZ1 -ATOM 1004 H1 TIP3 343 -1.532 8.676 -1.731 1.00 0.00 WZ1 -ATOM 1005 H2 TIP3 343 -1.341 8.389 -3.205 1.00 0.00 WZ1 -ATOM 1006 OH2 TIP3 344 -8.105 12.133 -11.609 1.00 0.00 WZ1 -ATOM 1007 H1 TIP3 344 -8.648 11.753 -12.300 1.00 0.00 WZ1 -ATOM 1008 H2 TIP3 344 -7.272 12.327 -12.038 1.00 0.00 WZ1 -ATOM 1009 OH2 TIP3 345 -3.941 12.097 -3.772 1.00 0.00 WZ1 -ATOM 1010 H1 TIP3 345 -3.376 11.551 -4.319 1.00 0.00 WZ1 -ATOM 1011 H2 TIP3 345 -4.088 11.575 -2.983 1.00 0.00 WZ1 -ATOM 1012 OH2 TIP3 346 -8.939 8.234 -7.353 1.00 0.00 WZ1 -ATOM 1013 H1 TIP3 346 -9.256 7.331 -7.389 1.00 0.00 WZ1 -ATOM 1014 H2 TIP3 346 -8.157 8.235 -7.906 1.00 0.00 WZ1 -ATOM 1015 OH2 TIP3 347 -5.314 10.486 -1.358 1.00 0.00 WZ1 -ATOM 1016 H1 TIP3 347 -6.150 10.939 -1.248 1.00 0.00 WZ1 -ATOM 1017 H2 TIP3 347 -4.790 10.761 -0.606 1.00 0.00 WZ1 -ATOM 1018 OH2 TIP3 348 -0.872 9.512 -11.474 1.00 0.00 WZ1 -ATOM 1019 H1 TIP3 348 -1.811 9.624 -11.625 1.00 0.00 WZ1 -ATOM 1020 H2 TIP3 348 -0.575 10.369 -11.167 1.00 0.00 WZ1 -ATOM 1021 OH2 TIP3 349 -0.154 11.380 -9.813 1.00 0.00 WZ1 -ATOM 1022 H1 TIP3 349 0.738 11.242 -9.494 1.00 0.00 WZ1 -ATOM 1023 H2 TIP3 349 -0.098 12.170 -10.350 1.00 0.00 WZ1 -ATOM 1024 OH2 TIP3 350 4.731 11.589 -10.119 1.00 0.00 WZ1 -ATOM 1025 H1 TIP3 350 4.177 11.193 -10.791 1.00 0.00 WZ1 -ATOM 1026 H2 TIP3 350 4.831 12.499 -10.396 1.00 0.00 WZ1 -ATOM 1027 OH2 TIP3 351 -11.003 9.207 0.969 1.00 0.00 WZ1 -ATOM 1028 H1 TIP3 351 -11.896 9.546 0.902 1.00 0.00 WZ1 -ATOM 1029 H2 TIP3 351 -11.102 8.352 1.388 1.00 0.00 WZ1 -ATOM 1030 OH2 TIP3 352 -2.269 8.948 -0.141 1.00 0.00 WZ1 -ATOM 1031 H1 TIP3 352 -1.570 9.022 0.509 1.00 0.00 WZ1 -ATOM 1032 H2 TIP3 352 -2.650 8.084 0.014 1.00 0.00 WZ1 -ATOM 1033 OH2 TIP3 353 -1.484 8.600 -9.043 1.00 0.00 WZ1 -ATOM 1034 H1 TIP3 353 -1.264 9.072 -9.847 1.00 0.00 WZ1 -ATOM 1035 H2 TIP3 353 -0.926 8.995 -8.373 1.00 0.00 WZ1 -ATOM 1036 OH2 TIP3 354 -4.284 10.328 -8.209 1.00 0.00 WZ1 -ATOM 1037 H1 TIP3 354 -3.472 10.833 -8.162 1.00 0.00 WZ1 -ATOM 1038 H2 TIP3 354 -4.529 10.183 -7.295 1.00 0.00 WZ1 -ATOM 1039 OH2 TIP3 355 -3.749 11.315 0.976 1.00 0.00 WZ1 -ATOM 1040 H1 TIP3 355 -3.630 11.888 1.733 1.00 0.00 WZ1 -ATOM 1041 H2 TIP3 355 -3.093 10.627 1.091 1.00 0.00 WZ1 -ATOM 1042 OH2 TIP3 356 -3.401 7.410 -7.270 1.00 0.00 WZ1 -ATOM 1043 H1 TIP3 356 -3.747 8.027 -6.626 1.00 0.00 WZ1 -ATOM 1044 H2 TIP3 356 -2.742 7.910 -7.752 1.00 0.00 WZ1 -ATOM 1045 OH2 TIP3 357 -7.743 8.473 -10.583 1.00 0.00 WZ1 -ATOM 1046 H1 TIP3 357 -7.826 9.361 -10.237 1.00 0.00 WZ1 -ATOM 1047 H2 TIP3 357 -6.853 8.207 -10.352 1.00 0.00 WZ1 -ATOM 1048 OH2 TIP3 358 2.456 9.222 1.811 1.00 0.00 WZ1 -ATOM 1049 H1 TIP3 358 1.539 9.484 1.723 1.00 0.00 WZ1 -ATOM 1050 H2 TIP3 358 2.791 9.219 0.915 1.00 0.00 WZ1 -ATOM 1051 OH2 TIP3 359 1.058 12.972 -4.093 1.00 0.00 WZ1 -ATOM 1052 H1 TIP3 359 0.260 12.557 -4.422 1.00 0.00 WZ1 -ATOM 1053 H2 TIP3 359 1.503 12.281 -3.602 1.00 0.00 WZ1 -ATOM 1054 OH2 TIP3 360 -11.169 11.564 -12.407 1.00 0.00 WZ1 -ATOM 1055 H1 TIP3 360 -11.213 12.503 -12.228 1.00 0.00 WZ1 -ATOM 1056 H2 TIP3 360 -12.056 11.329 -12.677 1.00 0.00 WZ1 -ATOM 1057 OH2 TIP3 361 -10.360 6.346 -3.734 1.00 0.00 WZ1 -ATOM 1058 H1 TIP3 361 -10.589 6.405 -4.661 1.00 0.00 WZ1 -ATOM 1059 H2 TIP3 361 -10.803 5.554 -3.427 1.00 0.00 WZ1 -ATOM 1060 OH2 TIP3 362 -7.455 12.918 1.505 1.00 0.00 WZ1 -ATOM 1061 H1 TIP3 362 -8.073 13.593 1.786 1.00 0.00 WZ1 -ATOM 1062 H2 TIP3 362 -7.111 13.240 0.672 1.00 0.00 WZ1 -ATOM 1063 OH2 TIP3 363 -5.673 13.269 -12.588 1.00 0.00 WZ1 -ATOM 1064 H1 TIP3 363 -5.853 13.114 -13.516 1.00 0.00 WZ1 -ATOM 1065 H2 TIP3 363 -4.723 13.376 -12.544 1.00 0.00 WZ1 -ATOM 1066 OH2 TIP3 364 -7.116 10.273 2.588 1.00 0.00 WZ1 -ATOM 1067 H1 TIP3 364 -6.966 9.544 1.986 1.00 0.00 WZ1 -ATOM 1068 H2 TIP3 364 -7.113 11.050 2.029 1.00 0.00 WZ1 -ATOM 1069 OH2 TIP3 365 -6.703 8.643 0.080 1.00 0.00 WZ1 -ATOM 1070 H1 TIP3 365 -6.167 9.094 -0.572 1.00 0.00 WZ1 -ATOM 1071 H2 TIP3 365 -7.555 8.535 -0.342 1.00 0.00 WZ1 -ATOM 1072 OH2 TIP3 366 -0.706 11.898 5.348 1.00 0.00 WZ1 -ATOM 1073 H1 TIP3 366 -0.513 10.967 5.237 1.00 0.00 WZ1 -ATOM 1074 H2 TIP3 366 0.152 12.323 5.338 1.00 0.00 WZ1 -ATOM 1075 OH2 TIP3 367 -8.637 11.472 4.499 1.00 0.00 WZ1 -ATOM 1076 H1 TIP3 367 -9.404 10.939 4.289 1.00 0.00 WZ1 -ATOM 1077 H2 TIP3 367 -7.958 11.162 3.900 1.00 0.00 WZ1 -ATOM 1078 OH2 TIP3 368 -5.897 6.099 0.512 1.00 0.00 WZ1 -ATOM 1079 H1 TIP3 368 -5.996 7.046 0.406 1.00 0.00 WZ1 -ATOM 1080 H2 TIP3 368 -6.640 5.727 0.036 1.00 0.00 WZ1 -ATOM 1081 OH2 TIP3 369 -4.633 10.421 4.076 1.00 0.00 WZ1 -ATOM 1082 H1 TIP3 369 -4.869 10.202 4.977 1.00 0.00 WZ1 -ATOM 1083 H2 TIP3 369 -5.417 10.214 3.566 1.00 0.00 WZ1 -ATOM 1084 OH2 TIP3 370 -1.918 9.548 3.151 1.00 0.00 WZ1 -ATOM 1085 H1 TIP3 370 -2.865 9.580 3.283 1.00 0.00 WZ1 -ATOM 1086 H2 TIP3 370 -1.605 8.923 3.805 1.00 0.00 WZ1 -ATOM 1087 OH2 TIP3 371 -0.284 8.182 5.156 1.00 0.00 WZ1 -ATOM 1088 H1 TIP3 371 -0.380 7.230 5.150 1.00 0.00 WZ1 -ATOM 1089 H2 TIP3 371 -0.605 8.451 6.017 1.00 0.00 WZ1 -ATOM 1090 OH2 TIP3 372 -10.457 9.392 4.204 1.00 0.00 WZ1 -ATOM 1091 H1 TIP3 372 -10.245 8.686 3.593 1.00 0.00 WZ1 -ATOM 1092 H2 TIP3 372 -10.568 8.955 5.048 1.00 0.00 WZ1 -ATOM 1093 OH2 TIP3 373 -5.676 5.393 3.183 1.00 0.00 WZ1 -ATOM 1094 H1 TIP3 373 -4.964 4.753 3.169 1.00 0.00 WZ1 -ATOM 1095 H2 TIP3 373 -5.777 5.660 2.269 1.00 0.00 WZ1 -ATOM 1096 OH2 TIP3 374 -5.322 7.076 5.237 1.00 0.00 WZ1 -ATOM 1097 H1 TIP3 374 -5.454 6.600 4.416 1.00 0.00 WZ1 -ATOM 1098 H2 TIP3 374 -5.921 7.820 5.181 1.00 0.00 WZ1 -ATOM 1099 OH2 TIP3 375 3.187 11.686 -12.402 1.00 0.00 WZ1 -ATOM 1100 H1 TIP3 375 3.283 12.353 -13.082 1.00 0.00 WZ1 -ATOM 1101 H2 TIP3 375 3.047 10.871 -12.884 1.00 0.00 WZ1 -ATOM 1102 OH2 TIP3 376 2.356 13.066 -6.781 1.00 0.00 WZ1 -ATOM 1103 H1 TIP3 376 2.206 12.121 -6.801 1.00 0.00 WZ1 -ATOM 1104 H2 TIP3 376 2.003 13.347 -5.937 1.00 0.00 WZ1 -ATOM 1105 OH2 TIP3 377 4.709 12.939 3.542 1.00 0.00 WZ1 -ATOM 1106 H1 TIP3 377 3.846 12.560 3.377 1.00 0.00 WZ1 -ATOM 1107 H2 TIP3 377 5.314 12.201 3.468 1.00 0.00 WZ1 -ATOM 1108 OH2 TIP3 378 2.434 9.094 -13.285 1.00 0.00 WZ1 -ATOM 1109 H1 TIP3 378 3.045 8.723 -12.648 1.00 0.00 WZ1 -ATOM 1110 H2 TIP3 378 1.598 8.673 -13.089 1.00 0.00 WZ1 -ATOM 1111 OH2 TIP3 379 2.067 10.649 -8.319 1.00 0.00 WZ1 -ATOM 1112 H1 TIP3 379 2.347 9.742 -8.194 1.00 0.00 WZ1 -ATOM 1113 H2 TIP3 379 2.826 11.083 -8.708 1.00 0.00 WZ1 -ATOM 1114 OH2 TIP3 380 2.679 11.231 -2.883 1.00 0.00 WZ1 -ATOM 1115 H1 TIP3 380 3.612 11.443 -2.917 1.00 0.00 WZ1 -ATOM 1116 H2 TIP3 380 2.444 11.332 -1.960 1.00 0.00 WZ1 -ATOM 1117 OH2 TIP3 381 2.708 11.967 -0.107 1.00 0.00 WZ1 -ATOM 1118 H1 TIP3 381 1.865 12.235 0.259 1.00 0.00 WZ1 -ATOM 1119 H2 TIP3 381 3.150 12.789 -0.318 1.00 0.00 WZ1 -ATOM 1120 OH2 TIP3 382 -13.011 10.415 3.370 1.00 0.00 WZ1 -ATOM 1121 H1 TIP3 382 -12.091 10.293 3.607 1.00 0.00 WZ1 -ATOM 1122 H2 TIP3 382 -13.460 9.665 3.760 1.00 0.00 WZ1 -ATOM 1123 OH2 TIP3 383 4.991 5.947 5.247 1.00 0.00 WZ1 -ATOM 1124 H1 TIP3 383 5.341 5.293 4.641 1.00 0.00 WZ1 -ATOM 1125 H2 TIP3 383 5.138 6.785 4.807 1.00 0.00 WZ1 -ATOM 1126 OH2 TIP3 384 2.680 7.912 -8.270 1.00 0.00 WZ1 -ATOM 1127 H1 TIP3 384 2.863 7.463 -7.445 1.00 0.00 WZ1 -ATOM 1128 H2 TIP3 384 2.081 7.327 -8.734 1.00 0.00 WZ1 -ATOM 1129 OH2 TIP3 385 -11.790 8.727 -3.739 1.00 0.00 WZ1 -ATOM 1130 H1 TIP3 385 -11.344 7.935 -3.437 1.00 0.00 WZ1 -ATOM 1131 H2 TIP3 385 -11.323 9.444 -3.308 1.00 0.00 WZ1 -ATOM 1132 OH2 TIP3 386 -13.486 11.726 -2.669 1.00 0.00 WZ1 -ATOM 1133 H1 TIP3 386 -12.994 11.505 -3.460 1.00 0.00 WZ1 -ATOM 1134 H2 TIP3 386 -13.123 12.567 -2.389 1.00 0.00 WZ1 -ATOM 1135 OH2 TIP3 387 4.511 8.057 3.596 1.00 0.00 WZ1 -ATOM 1136 H1 TIP3 387 3.593 8.327 3.560 1.00 0.00 WZ1 -ATOM 1137 H2 TIP3 387 4.634 7.521 2.812 1.00 0.00 WZ1 -ATOM 1138 OH2 TIP3 388 4.547 7.980 -11.742 1.00 0.00 WZ1 -ATOM 1139 H1 TIP3 388 4.959 7.258 -12.218 1.00 0.00 WZ1 -ATOM 1140 H2 TIP3 388 5.229 8.649 -11.684 1.00 0.00 WZ1 -ATOM 1141 OH2 TIP3 389 -13.172 7.984 -8.615 1.00 0.00 WZ1 -ATOM 1142 H1 TIP3 389 -14.097 8.193 -8.745 1.00 0.00 WZ1 -ATOM 1143 H2 TIP3 389 -12.718 8.468 -9.305 1.00 0.00 WZ1 -ATOM 1144 OH2 TIP3 391 3.511 6.146 1.415 1.00 0.00 WZ1 -ATOM 1145 H1 TIP3 391 2.699 6.471 1.027 1.00 0.00 WZ1 -ATOM 1146 H2 TIP3 391 3.744 5.386 0.882 1.00 0.00 WZ1 -ATOM 1147 OH2 TIP3 392 -3.059 7.595 -4.262 1.00 0.00 WZ1 -ATOM 1148 H1 TIP3 392 -3.733 6.966 -4.007 1.00 0.00 WZ1 -ATOM 1149 H2 TIP3 392 -2.495 7.111 -4.865 1.00 0.00 WZ1 -ATOM 1150 OH2 TIP3 393 2.084 5.703 -4.149 1.00 0.00 WZ1 -ATOM 1151 H1 TIP3 393 2.688 6.250 -4.651 1.00 0.00 WZ1 -ATOM 1152 H2 TIP3 393 1.214 6.022 -4.390 1.00 0.00 WZ1 -ATOM 1153 OH2 TIP3 394 3.811 6.842 -5.816 1.00 0.00 WZ1 -ATOM 1154 H1 TIP3 394 4.423 6.327 -6.343 1.00 0.00 WZ1 -ATOM 1155 H2 TIP3 394 4.193 7.719 -5.793 1.00 0.00 WZ1 -ATOM 1156 OH2 TIP3 395 -10.732 6.229 -6.440 1.00 0.00 WZ1 -ATOM 1157 H1 TIP3 395 -11.509 5.995 -6.948 1.00 0.00 WZ1 -ATOM 1158 H2 TIP3 395 -10.202 5.433 -6.431 1.00 0.00 WZ1 -ATOM 1159 OH2 TIP3 396 -11.896 6.027 -10.637 1.00 0.00 WZ1 -ATOM 1160 H1 TIP3 396 -11.457 6.638 -11.228 1.00 0.00 WZ1 -ATOM 1161 H2 TIP3 396 -12.529 6.566 -10.163 1.00 0.00 WZ1 -ATOM 1162 OH2 TIP3 397 -6.153 6.156 -6.627 1.00 0.00 WZ1 -ATOM 1163 H1 TIP3 397 -5.278 6.544 -6.656 1.00 0.00 WZ1 -ATOM 1164 H2 TIP3 397 -6.289 5.941 -5.704 1.00 0.00 WZ1 -ATOM 1165 OH2 TIP3 398 -0.596 6.186 -4.978 1.00 0.00 WZ1 -ATOM 1166 H1 TIP3 398 -0.520 6.281 -5.927 1.00 0.00 WZ1 -ATOM 1167 H2 TIP3 398 -0.871 5.278 -4.849 1.00 0.00 WZ1 -ATOM 1168 OH2 TIP3 399 0.757 6.212 -9.285 1.00 0.00 WZ1 -ATOM 1169 H1 TIP3 399 0.055 6.827 -9.495 1.00 0.00 WZ1 -ATOM 1170 H2 TIP3 399 0.313 5.374 -9.154 1.00 0.00 WZ1 -ATOM 1171 OH2 TIP3 400 -10.035 7.943 -12.194 1.00 0.00 WZ1 -ATOM 1172 H1 TIP3 400 -9.543 7.313 -12.722 1.00 0.00 WZ1 -ATOM 1173 H2 TIP3 400 -9.411 8.239 -11.531 1.00 0.00 WZ1 -ATOM 1174 OH2 TIP3 401 -5.009 8.236 -9.737 1.00 0.00 WZ1 -ATOM 1175 H1 TIP3 401 -4.831 7.590 -9.054 1.00 0.00 WZ1 -ATOM 1176 H2 TIP3 401 -5.062 9.070 -9.270 1.00 0.00 WZ1 -ATOM 1177 OH2 TIP3 402 -10.774 6.743 3.077 1.00 0.00 WZ1 -ATOM 1178 H1 TIP3 402 -11.140 5.978 3.520 1.00 0.00 WZ1 -ATOM 1179 H2 TIP3 402 -9.861 6.773 3.364 1.00 0.00 WZ1 -ATOM 1180 OH2 TIP3 403 -8.801 6.094 4.613 1.00 0.00 WZ1 -ATOM 1181 H1 TIP3 403 -7.903 5.820 4.428 1.00 0.00 WZ1 -ATOM 1182 H2 TIP3 403 -9.188 5.352 5.077 1.00 0.00 WZ1 -ATOM 1183 OH2 TIP3 404 -0.380 5.426 4.795 1.00 0.00 WZ1 -ATOM 1184 H1 TIP3 404 -0.303 5.001 5.649 1.00 0.00 WZ1 -ATOM 1185 H2 TIP3 404 0.514 5.440 4.453 1.00 0.00 WZ1 -ATOM 1186 OH2 TIP3 405 6.037 12.365 -7.542 1.00 0.00 WZ1 -ATOM 1187 H1 TIP3 405 5.590 13.211 -7.560 1.00 0.00 WZ1 -ATOM 1188 H2 TIP3 405 5.476 11.785 -8.057 1.00 0.00 WZ1 -ATOM 1189 OH2 TIP3 406 10.820 9.569 -5.057 1.00 0.00 WZ1 -ATOM 1190 H1 TIP3 406 10.864 10.428 -5.475 1.00 0.00 WZ1 -ATOM 1191 H2 TIP3 406 10.363 9.016 -5.690 1.00 0.00 WZ1 -ATOM 1192 OH2 TIP3 407 7.441 11.965 -4.294 1.00 0.00 WZ1 -ATOM 1193 H1 TIP3 407 8.094 11.415 -3.862 1.00 0.00 WZ1 -ATOM 1194 H2 TIP3 407 7.464 11.691 -5.211 1.00 0.00 WZ1 -ATOM 1195 OH2 TIP3 408 9.631 8.486 -0.982 1.00 0.00 WZ1 -ATOM 1196 H1 TIP3 408 9.412 9.017 -1.749 1.00 0.00 WZ1 -ATOM 1197 H2 TIP3 408 8.963 8.713 -0.335 1.00 0.00 WZ1 -ATOM 1198 OH2 TIP3 409 9.224 10.379 -3.030 1.00 0.00 WZ1 -ATOM 1199 H1 TIP3 409 9.838 11.011 -2.657 1.00 0.00 WZ1 -ATOM 1200 H2 TIP3 409 9.736 9.906 -3.687 1.00 0.00 WZ1 -ATOM 1201 OH2 TIP3 410 10.926 6.695 -2.752 1.00 0.00 WZ1 -ATOM 1202 H1 TIP3 410 10.064 6.608 -3.160 1.00 0.00 WZ1 -ATOM 1203 H2 TIP3 410 10.903 7.551 -2.325 1.00 0.00 WZ1 -ATOM 1204 OH2 TIP3 411 11.017 11.661 -1.657 1.00 0.00 WZ1 -ATOM 1205 H1 TIP3 411 10.375 11.621 -0.948 1.00 0.00 WZ1 -ATOM 1206 H2 TIP3 411 11.054 12.587 -1.895 1.00 0.00 WZ1 -ATOM 1207 OH2 TIP3 412 11.014 11.882 -6.745 1.00 0.00 WZ1 -ATOM 1208 H1 TIP3 412 10.121 11.541 -6.804 1.00 0.00 WZ1 -ATOM 1209 H2 TIP3 412 11.464 11.505 -7.501 1.00 0.00 WZ1 -ATOM 1210 OH2 TIP3 413 8.767 11.981 0.210 1.00 0.00 WZ1 -ATOM 1211 H1 TIP3 413 8.729 12.381 1.079 1.00 0.00 WZ1 -ATOM 1212 H2 TIP3 413 8.276 11.164 0.300 1.00 0.00 WZ1 -ATOM 1213 OH2 TIP3 414 12.133 9.355 -12.992 1.00 0.00 WZ1 -ATOM 1214 H1 TIP3 414 11.702 8.910 -12.262 1.00 0.00 WZ1 -ATOM 1215 H2 TIP3 414 11.414 9.727 -13.504 1.00 0.00 WZ1 -ATOM 1216 OH2 TIP3 415 5.375 9.097 -5.940 1.00 0.00 WZ1 -ATOM 1217 H1 TIP3 415 6.006 9.069 -5.220 1.00 0.00 WZ1 -ATOM 1218 H2 TIP3 415 5.824 8.672 -6.670 1.00 0.00 WZ1 -ATOM 1219 OH2 TIP3 416 6.649 9.844 -10.516 1.00 0.00 WZ1 -ATOM 1220 H1 TIP3 416 7.123 10.435 -11.101 1.00 0.00 WZ1 -ATOM 1221 H2 TIP3 416 5.932 10.374 -10.169 1.00 0.00 WZ1 -ATOM 1222 OH2 TIP3 417 8.424 10.938 -6.832 1.00 0.00 WZ1 -ATOM 1223 H1 TIP3 417 7.534 11.038 -7.172 1.00 0.00 WZ1 -ATOM 1224 H2 TIP3 417 8.720 10.097 -7.178 1.00 0.00 WZ1 -ATOM 1225 OH2 TIP3 418 12.077 10.939 -9.176 1.00 0.00 WZ1 -ATOM 1226 H1 TIP3 418 13.008 11.068 -8.997 1.00 0.00 WZ1 -ATOM 1227 H2 TIP3 418 11.862 11.608 -9.825 1.00 0.00 WZ1 -ATOM 1228 OH2 TIP3 419 10.751 12.133 -11.609 1.00 0.00 WZ1 -ATOM 1229 H1 TIP3 419 10.208 11.753 -12.300 1.00 0.00 WZ1 -ATOM 1230 H2 TIP3 419 11.584 12.327 -12.038 1.00 0.00 WZ1 -ATOM 1231 OH2 TIP3 420 9.917 8.234 -7.353 1.00 0.00 WZ1 -ATOM 1232 H1 TIP3 420 9.600 7.331 -7.389 1.00 0.00 WZ1 -ATOM 1233 H2 TIP3 420 10.699 8.235 -7.906 1.00 0.00 WZ1 -ATOM 1234 OH2 TIP3 421 7.853 9.207 0.969 1.00 0.00 WZ1 -ATOM 1235 H1 TIP3 421 6.960 9.546 0.902 1.00 0.00 WZ1 -ATOM 1236 H2 TIP3 421 7.754 8.352 1.388 1.00 0.00 WZ1 -ATOM 1237 OH2 TIP3 422 11.113 8.473 -10.583 1.00 0.00 WZ1 -ATOM 1238 H1 TIP3 422 11.030 9.361 -10.237 1.00 0.00 WZ1 -ATOM 1239 H2 TIP3 422 12.003 8.207 -10.352 1.00 0.00 WZ1 -ATOM 1240 OH2 TIP3 423 7.687 11.564 -12.407 1.00 0.00 WZ1 -ATOM 1241 H1 TIP3 423 7.643 12.503 -12.228 1.00 0.00 WZ1 -ATOM 1242 H2 TIP3 423 6.800 11.329 -12.677 1.00 0.00 WZ1 -ATOM 1243 OH2 TIP3 424 8.496 6.346 -3.734 1.00 0.00 WZ1 -ATOM 1244 H1 TIP3 424 8.267 6.405 -4.661 1.00 0.00 WZ1 -ATOM 1245 H2 TIP3 424 8.053 5.554 -3.427 1.00 0.00 WZ1 -ATOM 1246 OH2 TIP3 425 11.401 12.918 1.505 1.00 0.00 WZ1 -ATOM 1247 H1 TIP3 425 10.783 13.593 1.786 1.00 0.00 WZ1 -ATOM 1248 H2 TIP3 425 11.745 13.240 0.672 1.00 0.00 WZ1 -ATOM 1249 OH2 TIP3 427 11.740 10.273 2.588 1.00 0.00 WZ1 -ATOM 1250 H1 TIP3 427 11.890 9.544 1.986 1.00 0.00 WZ1 -ATOM 1251 H2 TIP3 427 11.743 11.050 2.029 1.00 0.00 WZ1 -ATOM 1252 OH2 TIP3 428 12.153 8.643 0.080 1.00 0.00 WZ1 -ATOM 1253 H1 TIP3 428 12.689 9.094 -0.572 1.00 0.00 WZ1 -ATOM 1254 H2 TIP3 428 11.301 8.535 -0.342 1.00 0.00 WZ1 -ATOM 1255 OH2 TIP3 429 10.219 11.472 4.499 1.00 0.00 WZ1 -ATOM 1256 H1 TIP3 429 9.452 10.939 4.289 1.00 0.00 WZ1 -ATOM 1257 H2 TIP3 429 10.898 11.162 3.900 1.00 0.00 WZ1 -ATOM 1258 OH2 TIP3 430 12.959 6.099 0.512 1.00 0.00 WZ1 -ATOM 1259 H1 TIP3 430 12.860 7.046 0.406 1.00 0.00 WZ1 -ATOM 1260 H2 TIP3 430 12.216 5.727 0.036 1.00 0.00 WZ1 -ATOM 1261 OH2 TIP3 431 8.399 9.392 4.204 1.00 0.00 WZ1 -ATOM 1262 H1 TIP3 431 8.611 8.686 3.593 1.00 0.00 WZ1 -ATOM 1263 H2 TIP3 431 8.288 8.955 5.048 1.00 0.00 WZ1 -ATOM 1264 OH2 TIP3 432 13.180 5.393 3.183 1.00 0.00 WZ1 -ATOM 1265 H1 TIP3 432 13.892 4.753 3.169 1.00 0.00 WZ1 -ATOM 1266 H2 TIP3 432 13.079 5.660 2.269 1.00 0.00 WZ1 -ATOM 1267 OH2 TIP3 433 5.845 10.415 3.370 1.00 0.00 WZ1 -ATOM 1268 H1 TIP3 433 6.765 10.293 3.607 1.00 0.00 WZ1 -ATOM 1269 H2 TIP3 433 5.396 9.665 3.760 1.00 0.00 WZ1 -ATOM 1270 OH2 TIP3 434 7.066 8.727 -3.739 1.00 0.00 WZ1 -ATOM 1271 H1 TIP3 434 7.512 7.935 -3.437 1.00 0.00 WZ1 -ATOM 1272 H2 TIP3 434 7.533 9.444 -3.308 1.00 0.00 WZ1 -ATOM 1273 OH2 TIP3 435 5.370 11.726 -2.669 1.00 0.00 WZ1 -ATOM 1274 H1 TIP3 435 5.862 11.505 -3.460 1.00 0.00 WZ1 -ATOM 1275 H2 TIP3 435 5.733 12.567 -2.389 1.00 0.00 WZ1 -ATOM 1276 OH2 TIP3 436 5.684 7.984 -8.615 1.00 0.00 WZ1 -ATOM 1277 H1 TIP3 436 4.759 8.193 -8.745 1.00 0.00 WZ1 -ATOM 1278 H2 TIP3 436 6.138 8.468 -9.305 1.00 0.00 WZ1 -ATOM 1279 OH2 TIP3 437 5.648 6.722 -0.271 1.00 0.00 WZ1 -ATOM 1280 H1 TIP3 437 4.983 6.476 0.372 1.00 0.00 WZ1 -ATOM 1281 H2 TIP3 437 5.205 7.344 -0.848 1.00 0.00 WZ1 -ATOM 1282 OH2 TIP3 438 8.124 6.229 -6.440 1.00 0.00 WZ1 -ATOM 1283 H1 TIP3 438 7.347 5.995 -6.948 1.00 0.00 WZ1 -ATOM 1284 H2 TIP3 438 8.654 5.433 -6.431 1.00 0.00 WZ1 -ATOM 1285 OH2 TIP3 439 6.960 6.027 -10.637 1.00 0.00 WZ1 -ATOM 1286 H1 TIP3 439 7.399 6.638 -11.228 1.00 0.00 WZ1 -ATOM 1287 H2 TIP3 439 6.327 6.566 -10.163 1.00 0.00 WZ1 -ATOM 1288 OH2 TIP3 440 12.703 6.156 -6.627 1.00 0.00 WZ1 -ATOM 1289 H1 TIP3 440 13.578 6.544 -6.656 1.00 0.00 WZ1 -ATOM 1290 H2 TIP3 440 12.567 5.941 -5.704 1.00 0.00 WZ1 -ATOM 1291 OH2 TIP3 441 8.821 7.943 -12.194 1.00 0.00 WZ1 -ATOM 1292 H1 TIP3 441 9.313 7.313 -12.722 1.00 0.00 WZ1 -ATOM 1293 H2 TIP3 441 9.445 8.239 -11.531 1.00 0.00 WZ1 -ATOM 1294 OH2 TIP3 442 8.082 6.743 3.077 1.00 0.00 WZ1 -ATOM 1295 H1 TIP3 442 7.716 5.978 3.520 1.00 0.00 WZ1 -ATOM 1296 H2 TIP3 442 8.995 6.773 3.364 1.00 0.00 WZ1 -ATOM 1297 OH2 TIP3 443 10.055 6.094 4.613 1.00 0.00 WZ1 -ATOM 1298 H1 TIP3 443 10.953 5.820 4.428 1.00 0.00 WZ1 -ATOM 1299 H2 TIP3 443 9.668 5.352 5.077 1.00 0.00 WZ1 -ATOM 1300 OH2 TIP3 1 -1.654 -3.470 12.375 1.00 0.00 WZ2 -ATOM 1301 H1 TIP3 1 -1.565 -2.527 12.242 1.00 0.00 WZ2 -ATOM 1302 H2 TIP3 1 -2.292 -3.746 11.716 1.00 0.00 WZ2 -ATOM 1303 OH2 TIP3 6 -12.819 -6.491 11.314 1.00 0.00 WZ2 -ATOM 1304 H1 TIP3 6 -13.266 -5.645 11.296 1.00 0.00 WZ2 -ATOM 1305 H2 TIP3 6 -13.380 -7.071 10.799 1.00 0.00 WZ2 -ATOM 1306 OH2 TIP3 7 -12.108 -4.329 13.440 1.00 0.00 WZ2 -ATOM 1307 H1 TIP3 7 -11.895 -5.099 13.967 1.00 0.00 WZ2 -ATOM 1308 H2 TIP3 7 -11.370 -4.239 12.837 1.00 0.00 WZ2 -ATOM 1309 OH2 TIP3 13 -0.313 -9.157 12.200 1.00 0.00 WZ2 -ATOM 1310 H1 TIP3 13 0.333 -9.486 12.825 1.00 0.00 WZ2 -ATOM 1311 H2 TIP3 13 0.197 -8.639 11.577 1.00 0.00 WZ2 -ATOM 1312 OH2 TIP3 18 -1.856 -0.869 11.417 1.00 0.00 WZ2 -ATOM 1313 H1 TIP3 18 -2.152 -1.192 10.566 1.00 0.00 WZ2 -ATOM 1314 H2 TIP3 18 -2.181 0.030 11.459 1.00 0.00 WZ2 -ATOM 1315 OH2 TIP3 23 -12.128 -1.059 9.730 1.00 0.00 WZ2 -ATOM 1316 H1 TIP3 23 -12.400 -0.830 8.841 1.00 0.00 WZ2 -ATOM 1317 H2 TIP3 23 -12.082 -0.221 10.190 1.00 0.00 WZ2 -ATOM 1318 OH2 TIP3 27 -0.251 2.344 13.068 1.00 0.00 WZ2 -ATOM 1319 H1 TIP3 27 0.175 1.637 12.583 1.00 0.00 WZ2 -ATOM 1320 H2 TIP3 27 0.066 3.145 12.651 1.00 0.00 WZ2 -ATOM 1321 OH2 TIP3 28 0.909 0.245 11.577 1.00 0.00 WZ2 -ATOM 1322 H1 TIP3 28 0.651 -0.445 10.965 1.00 0.00 WZ2 -ATOM 1323 H2 TIP3 28 0.980 -0.198 12.422 1.00 0.00 WZ2 -ATOM 1324 OH2 TIP3 30 -2.932 -4.226 9.827 1.00 0.00 WZ2 -ATOM 1325 H1 TIP3 30 -3.644 -3.692 9.475 1.00 0.00 WZ2 -ATOM 1326 H2 TIP3 30 -2.241 -4.171 9.166 1.00 0.00 WZ2 -ATOM 1327 OH2 TIP3 31 -2.879 -5.769 6.865 1.00 0.00 WZ2 -ATOM 1328 H1 TIP3 31 -2.178 -5.746 7.516 1.00 0.00 WZ2 -ATOM 1329 H2 TIP3 31 -2.576 -6.397 6.209 1.00 0.00 WZ2 -ATOM 1330 OH2 TIP3 33 0.473 -4.017 10.778 1.00 0.00 WZ2 -ATOM 1331 H1 TIP3 33 -0.259 -3.789 11.351 1.00 0.00 WZ2 -ATOM 1332 H2 TIP3 33 0.921 -4.731 11.233 1.00 0.00 WZ2 -ATOM 1333 OH2 TIP3 35 -7.881 -3.387 12.661 1.00 0.00 WZ2 -ATOM 1334 H1 TIP3 35 -8.212 -3.757 11.842 1.00 0.00 WZ2 -ATOM 1335 H2 TIP3 35 -7.293 -4.057 13.008 1.00 0.00 WZ2 -ATOM 1336 OH2 TIP3 40 -0.656 -4.855 8.463 1.00 0.00 WZ2 -ATOM 1337 H1 TIP3 40 -0.076 -4.705 9.210 1.00 0.00 WZ2 -ATOM 1338 H2 TIP3 40 -0.242 -4.384 7.740 1.00 0.00 WZ2 -ATOM 1339 OH2 TIP3 42 -2.929 1.882 11.899 1.00 0.00 WZ2 -ATOM 1340 H1 TIP3 42 -2.455 2.178 12.676 1.00 0.00 WZ2 -ATOM 1341 H2 TIP3 42 -3.492 2.620 11.666 1.00 0.00 WZ2 -ATOM 1342 OH2 TIP3 44 3.043 -13.105 8.276 1.00 0.00 WZ2 -ATOM 1343 H1 TIP3 44 2.143 -12.966 8.571 1.00 0.00 WZ2 -ATOM 1344 H2 TIP3 44 3.295 -12.273 7.874 1.00 0.00 WZ2 -ATOM 1345 OH2 TIP3 45 -8.891 -4.317 10.250 1.00 0.00 WZ2 -ATOM 1346 H1 TIP3 45 -9.183 -3.549 9.759 1.00 0.00 WZ2 -ATOM 1347 H2 TIP3 45 -9.566 -4.976 10.087 1.00 0.00 WZ2 -ATOM 1348 OH2 TIP3 46 4.232 1.261 6.653 1.00 0.00 WZ2 -ATOM 1349 H1 TIP3 46 4.306 2.200 6.823 1.00 0.00 WZ2 -ATOM 1350 H2 TIP3 46 5.138 0.956 6.596 1.00 0.00 WZ2 -ATOM 1351 OH2 TIP3 51 -3.457 4.838 10.314 1.00 0.00 WZ2 -ATOM 1352 H1 TIP3 51 -3.532 4.717 9.367 1.00 0.00 WZ2 -ATOM 1353 H2 TIP3 51 -3.424 5.788 10.432 1.00 0.00 WZ2 -ATOM 1354 OH2 TIP3 52 -9.804 3.627 12.094 1.00 0.00 WZ2 -ATOM 1355 H1 TIP3 52 -9.652 3.279 12.973 1.00 0.00 WZ2 -ATOM 1356 H2 TIP3 52 -10.655 3.271 11.839 1.00 0.00 WZ2 -ATOM 1357 OH2 TIP3 53 -0.355 3.992 7.316 1.00 0.00 WZ2 -ATOM 1358 H1 TIP3 53 0.020 3.248 6.845 1.00 0.00 WZ2 -ATOM 1359 H2 TIP3 53 -0.351 3.723 8.234 1.00 0.00 WZ2 -ATOM 1360 OH2 TIP3 54 -0.687 3.918 10.065 1.00 0.00 WZ2 -ATOM 1361 H1 TIP3 54 -1.622 4.018 10.244 1.00 0.00 WZ2 -ATOM 1362 H2 TIP3 54 -0.406 3.209 10.643 1.00 0.00 WZ2 -ATOM 1363 OH2 TIP3 60 0.822 -3.822 6.093 1.00 0.00 WZ2 -ATOM 1364 H1 TIP3 60 0.864 -4.045 5.163 1.00 0.00 WZ2 -ATOM 1365 H2 TIP3 60 1.671 -3.423 6.283 1.00 0.00 WZ2 -ATOM 1366 OH2 TIP3 61 -3.606 -9.946 6.763 1.00 0.00 WZ2 -ATOM 1367 H1 TIP3 61 -3.859 -9.927 7.686 1.00 0.00 WZ2 -ATOM 1368 H2 TIP3 61 -3.862 -10.818 6.462 1.00 0.00 WZ2 -ATOM 1369 OH2 TIP3 63 -7.842 -6.974 12.111 1.00 0.00 WZ2 -ATOM 1370 H1 TIP3 63 -8.735 -7.315 12.052 1.00 0.00 WZ2 -ATOM 1371 H2 TIP3 63 -7.392 -7.351 11.355 1.00 0.00 WZ2 -ATOM 1372 OH2 TIP3 64 -2.307 -6.558 10.928 1.00 0.00 WZ2 -ATOM 1373 H1 TIP3 64 -2.716 -5.743 10.636 1.00 0.00 WZ2 -ATOM 1374 H2 TIP3 64 -1.586 -6.698 10.313 1.00 0.00 WZ2 -ATOM 1375 OH2 TIP3 68 -6.723 -9.501 5.864 1.00 0.00 WZ2 -ATOM 1376 H1 TIP3 68 -7.154 -9.946 6.594 1.00 0.00 WZ2 -ATOM 1377 H2 TIP3 68 -7.442 -9.129 5.352 1.00 0.00 WZ2 -ATOM 1378 OH2 TIP3 69 -13.481 -9.759 12.916 1.00 0.00 WZ2 -ATOM 1379 H1 TIP3 69 -12.850 -9.787 13.636 1.00 0.00 WZ2 -ATOM 1380 H2 TIP3 69 -13.032 -10.184 12.186 1.00 0.00 WZ2 -ATOM 1381 OH2 TIP3 70 -12.207 -9.012 8.340 1.00 0.00 WZ2 -ATOM 1382 H1 TIP3 70 -11.733 -8.421 7.755 1.00 0.00 WZ2 -ATOM 1383 H2 TIP3 70 -12.924 -8.482 8.687 1.00 0.00 WZ2 -ATOM 1384 OH2 TIP3 73 -10.432 -7.918 12.024 1.00 0.00 WZ2 -ATOM 1385 H1 TIP3 73 -11.322 -7.818 11.684 1.00 0.00 WZ2 -ATOM 1386 H2 TIP3 73 -10.136 -8.759 11.678 1.00 0.00 WZ2 -ATOM 1387 OH2 TIP3 74 -6.779 -7.917 9.680 1.00 0.00 WZ2 -ATOM 1388 H1 TIP3 74 -5.848 -7.788 9.859 1.00 0.00 WZ2 -ATOM 1389 H2 TIP3 74 -6.994 -7.248 9.031 1.00 0.00 WZ2 -ATOM 1390 OH2 TIP3 76 -8.105 -6.723 7.247 1.00 0.00 WZ2 -ATOM 1391 H1 TIP3 76 -8.648 -7.103 6.556 1.00 0.00 WZ2 -ATOM 1392 H2 TIP3 76 -7.272 -6.529 6.818 1.00 0.00 WZ2 -ATOM 1393 OH2 TIP3 80 -8.939 -10.622 11.503 1.00 0.00 WZ2 -ATOM 1394 H1 TIP3 80 -9.256 -11.525 11.467 1.00 0.00 WZ2 -ATOM 1395 H2 TIP3 80 -8.157 -10.621 10.950 1.00 0.00 WZ2 -ATOM 1396 OH2 TIP3 82 -4.770 -2.158 9.183 1.00 0.00 WZ2 -ATOM 1397 H1 TIP3 82 -5.515 -2.665 8.860 1.00 0.00 WZ2 -ATOM 1398 H2 TIP3 82 -4.904 -2.109 10.129 1.00 0.00 WZ2 -ATOM 1399 OH2 TIP3 84 -0.872 -9.344 7.382 1.00 0.00 WZ2 -ATOM 1400 H1 TIP3 84 -1.811 -9.232 7.231 1.00 0.00 WZ2 -ATOM 1401 H2 TIP3 84 -0.575 -8.487 7.689 1.00 0.00 WZ2 -ATOM 1402 OH2 TIP3 86 -0.154 -7.476 9.043 1.00 0.00 WZ2 -ATOM 1403 H1 TIP3 86 0.738 -7.614 9.362 1.00 0.00 WZ2 -ATOM 1404 H2 TIP3 86 -0.098 -6.686 8.506 1.00 0.00 WZ2 -ATOM 1405 OH2 TIP3 88 -2.644 -0.699 8.208 1.00 0.00 WZ2 -ATOM 1406 H1 TIP3 88 -2.940 0.128 8.590 1.00 0.00 WZ2 -ATOM 1407 H2 TIP3 88 -3.347 -1.319 8.404 1.00 0.00 WZ2 -ATOM 1408 OH2 TIP3 92 4.731 -7.267 8.737 1.00 0.00 WZ2 -ATOM 1409 H1 TIP3 92 4.177 -7.663 8.065 1.00 0.00 WZ2 -ATOM 1410 H2 TIP3 92 4.831 -6.357 8.460 1.00 0.00 WZ2 -ATOM 1411 OH2 TIP3 94 3.026 1.519 9.203 1.00 0.00 WZ2 -ATOM 1412 H1 TIP3 94 2.653 0.693 9.512 1.00 0.00 WZ2 -ATOM 1413 H2 TIP3 94 3.304 1.336 8.305 1.00 0.00 WZ2 -ATOM 1414 OH2 TIP3 96 -7.270 0.655 12.357 1.00 0.00 WZ2 -ATOM 1415 H1 TIP3 96 -6.743 1.429 12.157 1.00 0.00 WZ2 -ATOM 1416 H2 TIP3 96 -8.150 0.880 12.055 1.00 0.00 WZ2 -ATOM 1417 OH2 TIP3 97 -11.515 -4.482 6.944 1.00 0.00 WZ2 -ATOM 1418 H1 TIP3 97 -10.899 -3.856 7.323 1.00 0.00 WZ2 -ATOM 1419 H2 TIP3 97 -12.377 -4.166 7.216 1.00 0.00 WZ2 -ATOM 1420 OH2 TIP3 98 -5.843 -1.682 11.933 1.00 0.00 WZ2 -ATOM 1421 H1 TIP3 98 -6.084 -0.756 11.975 1.00 0.00 WZ2 -ATOM 1422 H2 TIP3 98 -6.584 -2.141 12.329 1.00 0.00 WZ2 -ATOM 1423 OH2 TIP3 100 -7.160 3.340 11.478 1.00 0.00 WZ2 -ATOM 1424 H1 TIP3 100 -8.110 3.446 11.530 1.00 0.00 WZ2 -ATOM 1425 H2 TIP3 100 -6.808 4.161 11.823 1.00 0.00 WZ2 -ATOM 1426 OH2 TIP3 102 0.419 -0.504 7.023 1.00 0.00 WZ2 -ATOM 1427 H1 TIP3 102 0.772 -0.884 7.827 1.00 0.00 WZ2 -ATOM 1428 H2 TIP3 102 -0.530 -0.598 7.110 1.00 0.00 WZ2 -ATOM 1429 OH2 TIP3 104 4.922 3.975 7.224 1.00 0.00 WZ2 -ATOM 1430 H1 TIP3 104 5.666 4.561 7.084 1.00 0.00 WZ2 -ATOM 1431 H2 TIP3 104 4.228 4.543 7.557 1.00 0.00 WZ2 -ATOM 1432 OH2 TIP3 106 1.285 -1.832 9.249 1.00 0.00 WZ2 -ATOM 1433 H1 TIP3 106 1.007 -2.560 9.806 1.00 0.00 WZ2 -ATOM 1434 H2 TIP3 106 2.212 -1.713 9.455 1.00 0.00 WZ2 -ATOM 1435 OH2 TIP3 108 -5.490 0.607 5.470 1.00 0.00 WZ2 -ATOM 1436 H1 TIP3 108 -5.252 -0.141 4.923 1.00 0.00 WZ2 -ATOM 1437 H2 TIP3 108 -5.759 0.219 6.302 1.00 0.00 WZ2 -ATOM 1438 OH2 TIP3 109 -6.553 0.178 7.926 1.00 0.00 WZ2 -ATOM 1439 H1 TIP3 109 -6.407 -0.342 8.716 1.00 0.00 WZ2 -ATOM 1440 H2 TIP3 109 -6.556 1.084 8.232 1.00 0.00 WZ2 -ATOM 1441 OH2 TIP3 110 -10.100 -2.570 8.436 1.00 0.00 WZ2 -ATOM 1442 H1 TIP3 110 -10.786 -2.218 9.003 1.00 0.00 WZ2 -ATOM 1443 H2 TIP3 110 -9.578 -1.807 8.190 1.00 0.00 WZ2 -ATOM 1444 OH2 TIP3 112 -1.484 -10.256 9.813 1.00 0.00 WZ2 -ATOM 1445 H1 TIP3 112 -1.264 -9.784 9.009 1.00 0.00 WZ2 -ATOM 1446 H2 TIP3 112 -0.926 -9.861 10.483 1.00 0.00 WZ2 -ATOM 1447 OH2 TIP3 113 -3.816 1.875 8.675 1.00 0.00 WZ2 -ATOM 1448 H1 TIP3 113 -4.632 2.372 8.728 1.00 0.00 WZ2 -ATOM 1449 H2 TIP3 113 -3.286 2.350 8.035 1.00 0.00 WZ2 -ATOM 1450 OH2 TIP3 114 -4.284 -8.528 10.647 1.00 0.00 WZ2 -ATOM 1451 H1 TIP3 114 -3.472 -8.023 10.694 1.00 0.00 WZ2 -ATOM 1452 H2 TIP3 114 -4.529 -8.673 11.561 1.00 0.00 WZ2 -ATOM 1453 OH2 TIP3 116 -3.401 -11.446 11.586 1.00 0.00 WZ2 -ATOM 1454 H1 TIP3 116 -3.747 -10.829 12.230 1.00 0.00 WZ2 -ATOM 1455 H2 TIP3 116 -2.742 -10.946 11.104 1.00 0.00 WZ2 -ATOM 1456 OH2 TIP3 117 -6.477 2.919 8.657 1.00 0.00 WZ2 -ATOM 1457 H1 TIP3 117 -6.317 3.718 8.156 1.00 0.00 WZ2 -ATOM 1458 H2 TIP3 117 -6.675 3.225 9.542 1.00 0.00 WZ2 -ATOM 1459 OH2 TIP3 118 -7.743 -10.383 8.273 1.00 0.00 WZ2 -ATOM 1460 H1 TIP3 118 -7.826 -9.495 8.619 1.00 0.00 WZ2 -ATOM 1461 H2 TIP3 118 -6.853 -10.649 8.504 1.00 0.00 WZ2 -ATOM 1462 OH2 TIP3 121 -9.484 0.044 7.333 1.00 0.00 WZ2 -ATOM 1463 H1 TIP3 121 -8.892 0.743 7.609 1.00 0.00 WZ2 -ATOM 1464 H2 TIP3 121 -9.025 -0.389 6.614 1.00 0.00 WZ2 -ATOM 1465 OH2 TIP3 122 -11.169 -7.292 6.449 1.00 0.00 WZ2 -ATOM 1466 H1 TIP3 122 -11.213 -6.353 6.628 1.00 0.00 WZ2 -ATOM 1467 H2 TIP3 122 -12.056 -7.527 6.179 1.00 0.00 WZ2 -ATOM 1468 OH2 TIP3 125 -11.430 1.430 11.283 1.00 0.00 WZ2 -ATOM 1469 H1 TIP3 125 -12.262 1.903 11.310 1.00 0.00 WZ2 -ATOM 1470 H2 TIP3 125 -10.884 1.940 10.684 1.00 0.00 WZ2 -ATOM 1471 OH2 TIP3 128 -3.452 2.470 5.608 1.00 0.00 WZ2 -ATOM 1472 H1 TIP3 128 -4.096 1.839 5.930 1.00 0.00 WZ2 -ATOM 1473 H2 TIP3 128 -2.690 1.939 5.377 1.00 0.00 WZ2 -ATOM 1474 OH2 TIP3 130 1.152 2.287 5.842 1.00 0.00 WZ2 -ATOM 1475 H1 TIP3 130 1.435 1.493 6.295 1.00 0.00 WZ2 -ATOM 1476 H2 TIP3 130 1.892 2.520 5.281 1.00 0.00 WZ2 -ATOM 1477 OH2 TIP3 132 -7.893 -1.803 5.700 1.00 0.00 WZ2 -ATOM 1478 H1 TIP3 132 -7.829 -2.597 6.230 1.00 0.00 WZ2 -ATOM 1479 H2 TIP3 132 -7.240 -1.922 5.010 1.00 0.00 WZ2 -ATOM 1480 OH2 TIP3 134 -2.541 -0.756 5.435 1.00 0.00 WZ2 -ATOM 1481 H1 TIP3 134 -2.810 -0.576 6.336 1.00 0.00 WZ2 -ATOM 1482 H2 TIP3 134 -2.747 -1.681 5.304 1.00 0.00 WZ2 -ATOM 1483 OH2 TIP3 137 -6.744 -3.831 8.005 1.00 0.00 WZ2 -ATOM 1484 H1 TIP3 137 -7.204 -4.315 8.691 1.00 0.00 WZ2 -ATOM 1485 H2 TIP3 137 -6.489 -4.499 7.369 1.00 0.00 WZ2 -ATOM 1486 OH2 TIP3 139 -5.673 -5.587 6.268 1.00 0.00 WZ2 -ATOM 1487 H1 TIP3 139 -5.853 -5.742 5.340 1.00 0.00 WZ2 -ATOM 1488 H2 TIP3 139 -4.723 -5.480 6.312 1.00 0.00 WZ2 -ATOM 1489 OH2 TIP3 141 3.717 -3.233 5.713 1.00 0.00 WZ2 -ATOM 1490 H1 TIP3 141 3.443 -3.657 4.900 1.00 0.00 WZ2 -ATOM 1491 H2 TIP3 141 3.756 -2.302 5.497 1.00 0.00 WZ2 -ATOM 1492 OH2 TIP3 155 -5.776 5.103 7.269 1.00 0.00 WZ2 -ATOM 1493 H1 TIP3 155 -4.843 5.261 7.413 1.00 0.00 WZ2 -ATOM 1494 H2 TIP3 155 -6.040 5.778 6.644 1.00 0.00 WZ2 -ATOM 1495 OH2 TIP3 156 -12.207 -0.261 6.752 1.00 0.00 WZ2 -ATOM 1496 H1 TIP3 156 -11.293 -0.182 7.025 1.00 0.00 WZ2 -ATOM 1497 H2 TIP3 156 -12.200 -0.948 6.085 1.00 0.00 WZ2 -ATOM 1498 OH2 TIP3 162 4.175 -2.364 9.689 1.00 0.00 WZ2 -ATOM 1499 H1 TIP3 162 5.025 -1.943 9.816 1.00 0.00 WZ2 -ATOM 1500 H2 TIP3 162 4.181 -3.104 10.296 1.00 0.00 WZ2 -ATOM 1501 OH2 TIP3 163 4.570 -4.310 11.512 1.00 0.00 WZ2 -ATOM 1502 H1 TIP3 163 3.843 -4.790 11.910 1.00 0.00 WZ2 -ATOM 1503 H2 TIP3 163 5.151 -4.105 12.244 1.00 0.00 WZ2 -ATOM 1504 OH2 TIP3 166 4.838 -4.410 7.903 1.00 0.00 WZ2 -ATOM 1505 H1 TIP3 166 4.316 -4.053 7.184 1.00 0.00 WZ2 -ATOM 1506 H2 TIP3 166 4.805 -3.735 8.581 1.00 0.00 WZ2 -ATOM 1507 OH2 TIP3 167 3.187 -7.170 6.454 1.00 0.00 WZ2 -ATOM 1508 H1 TIP3 167 3.283 -6.503 5.774 1.00 0.00 WZ2 -ATOM 1509 H2 TIP3 167 3.047 -7.985 5.972 1.00 0.00 WZ2 -ATOM 1510 OH2 TIP3 168 2.356 -5.790 12.075 1.00 0.00 WZ2 -ATOM 1511 H1 TIP3 168 2.206 -6.735 12.055 1.00 0.00 WZ2 -ATOM 1512 H2 TIP3 168 2.003 -5.509 12.919 1.00 0.00 WZ2 -ATOM 1513 OH2 TIP3 172 2.434 -9.762 5.571 1.00 0.00 WZ2 -ATOM 1514 H1 TIP3 172 3.045 -10.133 6.208 1.00 0.00 WZ2 -ATOM 1515 H2 TIP3 172 1.598 -10.183 5.767 1.00 0.00 WZ2 -ATOM 1516 OH2 TIP3 173 2.067 -8.207 10.537 1.00 0.00 WZ2 -ATOM 1517 H1 TIP3 173 2.347 -9.114 10.662 1.00 0.00 WZ2 -ATOM 1518 H2 TIP3 173 2.826 -7.773 10.148 1.00 0.00 WZ2 -ATOM 1519 OH2 TIP3 178 2.680 -10.944 10.586 1.00 0.00 WZ2 -ATOM 1520 H1 TIP3 178 2.863 -11.393 11.411 1.00 0.00 WZ2 -ATOM 1521 H2 TIP3 178 2.081 -11.529 10.122 1.00 0.00 WZ2 -ATOM 1522 OH2 TIP3 182 4.547 -10.876 7.114 1.00 0.00 WZ2 -ATOM 1523 H1 TIP3 182 4.959 -11.598 6.638 1.00 0.00 WZ2 -ATOM 1524 H2 TIP3 182 5.229 -10.207 7.172 1.00 0.00 WZ2 -ATOM 1525 OH2 TIP3 183 -13.172 -10.872 10.241 1.00 0.00 WZ2 -ATOM 1526 H1 TIP3 183 -14.097 -10.663 10.111 1.00 0.00 WZ2 -ATOM 1527 H2 TIP3 183 -12.718 -10.388 9.551 1.00 0.00 WZ2 -ATOM 1528 OH2 TIP3 184 1.599 4.113 12.186 1.00 0.00 WZ2 -ATOM 1529 H1 TIP3 184 2.251 3.765 11.578 1.00 0.00 WZ2 -ATOM 1530 H2 TIP3 184 2.109 4.601 12.832 1.00 0.00 WZ2 -ATOM 1531 OH2 TIP3 201 3.811 -12.014 13.040 1.00 0.00 WZ2 -ATOM 1532 H1 TIP3 201 4.423 -12.529 12.513 1.00 0.00 WZ2 -ATOM 1533 H2 TIP3 201 4.193 -11.137 13.063 1.00 0.00 WZ2 -ATOM 1534 OH2 TIP3 202 -10.732 -12.627 12.416 1.00 0.00 WZ2 -ATOM 1535 H1 TIP3 202 -11.509 -12.861 11.908 1.00 0.00 WZ2 -ATOM 1536 H2 TIP3 202 -10.202 -13.423 12.425 1.00 0.00 WZ2 -ATOM 1537 OH2 TIP3 203 -11.896 -12.829 8.219 1.00 0.00 WZ2 -ATOM 1538 H1 TIP3 203 -11.457 -12.218 7.628 1.00 0.00 WZ2 -ATOM 1539 H2 TIP3 203 -12.529 -12.290 8.693 1.00 0.00 WZ2 -ATOM 1540 OH2 TIP3 204 -6.153 -12.700 12.229 1.00 0.00 WZ2 -ATOM 1541 H1 TIP3 204 -5.278 -12.312 12.200 1.00 0.00 WZ2 -ATOM 1542 H2 TIP3 204 -6.289 -12.915 13.152 1.00 0.00 WZ2 -ATOM 1543 OH2 TIP3 206 0.757 -12.644 9.571 1.00 0.00 WZ2 -ATOM 1544 H1 TIP3 206 0.055 -12.029 9.361 1.00 0.00 WZ2 -ATOM 1545 H2 TIP3 206 0.313 -13.482 9.702 1.00 0.00 WZ2 -ATOM 1546 OH2 TIP3 207 -11.995 3.119 9.117 1.00 0.00 WZ2 -ATOM 1547 H1 TIP3 207 -12.680 3.081 8.449 1.00 0.00 WZ2 -ATOM 1548 H2 TIP3 207 -11.991 4.032 9.405 1.00 0.00 WZ2 -ATOM 1549 OH2 TIP3 208 -10.035 -10.913 6.662 1.00 0.00 WZ2 -ATOM 1550 H1 TIP3 208 -9.543 -11.543 6.134 1.00 0.00 WZ2 -ATOM 1551 H2 TIP3 208 -9.411 -10.617 7.325 1.00 0.00 WZ2 -ATOM 1552 OH2 TIP3 209 -5.009 -10.620 9.119 1.00 0.00 WZ2 -ATOM 1553 H1 TIP3 209 -4.831 -11.266 9.802 1.00 0.00 WZ2 -ATOM 1554 H2 TIP3 209 -5.062 -9.786 9.586 1.00 0.00 WZ2 -ATOM 1555 OH2 TIP3 210 -3.130 4.329 7.515 1.00 0.00 WZ2 -ATOM 1556 H1 TIP3 210 -2.264 4.696 7.336 1.00 0.00 WZ2 -ATOM 1557 H2 TIP3 210 -3.377 3.890 6.701 1.00 0.00 WZ2 -ATOM 1558 OH2 TIP3 211 3.579 3.892 10.194 1.00 0.00 WZ2 -ATOM 1559 H1 TIP3 211 3.384 3.144 9.629 1.00 0.00 WZ2 -ATOM 1560 H2 TIP3 211 3.540 4.650 9.610 1.00 0.00 WZ2 -ATOM 1561 OH2 TIP3 214 -10.177 4.039 6.142 1.00 0.00 WZ2 -ATOM 1562 H1 TIP3 214 -10.444 4.326 7.015 1.00 0.00 WZ2 -ATOM 1563 H2 TIP3 214 -9.405 3.493 6.294 1.00 0.00 WZ2 -ATOM 1564 OH2 TIP3 219 6.037 -6.491 11.314 1.00 0.00 WZ2 -ATOM 1565 H1 TIP3 219 5.590 -5.645 11.296 1.00 0.00 WZ2 -ATOM 1566 H2 TIP3 219 5.476 -7.071 10.799 1.00 0.00 WZ2 -ATOM 1567 OH2 TIP3 220 6.748 -4.329 13.440 1.00 0.00 WZ2 -ATOM 1568 H1 TIP3 220 6.961 -5.099 13.967 1.00 0.00 WZ2 -ATOM 1569 H2 TIP3 220 7.486 -4.239 12.837 1.00 0.00 WZ2 -ATOM 1570 OH2 TIP3 228 6.728 -1.059 9.730 1.00 0.00 WZ2 -ATOM 1571 H1 TIP3 228 6.456 -0.830 8.841 1.00 0.00 WZ2 -ATOM 1572 H2 TIP3 228 6.774 -0.221 10.190 1.00 0.00 WZ2 -ATOM 1573 OH2 TIP3 229 10.975 -3.387 12.661 1.00 0.00 WZ2 -ATOM 1574 H1 TIP3 229 10.644 -3.757 11.842 1.00 0.00 WZ2 -ATOM 1575 H2 TIP3 229 11.563 -4.057 13.008 1.00 0.00 WZ2 -ATOM 1576 OH2 TIP3 235 9.965 -4.317 10.250 1.00 0.00 WZ2 -ATOM 1577 H1 TIP3 235 9.673 -3.549 9.759 1.00 0.00 WZ2 -ATOM 1578 H2 TIP3 235 9.290 -4.976 10.087 1.00 0.00 WZ2 -ATOM 1579 OH2 TIP3 238 9.052 3.627 12.094 1.00 0.00 WZ2 -ATOM 1580 H1 TIP3 238 9.204 3.279 12.973 1.00 0.00 WZ2 -ATOM 1581 H2 TIP3 238 8.201 3.271 11.839 1.00 0.00 WZ2 -ATOM 1582 OH2 TIP3 242 11.014 -6.974 12.111 1.00 0.00 WZ2 -ATOM 1583 H1 TIP3 242 10.121 -7.315 12.052 1.00 0.00 WZ2 -ATOM 1584 H2 TIP3 242 11.464 -7.351 11.355 1.00 0.00 WZ2 -ATOM 1585 OH2 TIP3 244 12.133 -9.501 5.864 1.00 0.00 WZ2 -ATOM 1586 H1 TIP3 244 11.702 -9.946 6.594 1.00 0.00 WZ2 -ATOM 1587 H2 TIP3 244 11.414 -9.129 5.352 1.00 0.00 WZ2 -ATOM 1588 OH2 TIP3 245 5.375 -9.759 12.916 1.00 0.00 WZ2 -ATOM 1589 H1 TIP3 245 6.006 -9.787 13.636 1.00 0.00 WZ2 -ATOM 1590 H2 TIP3 245 5.824 -10.184 12.186 1.00 0.00 WZ2 -ATOM 1591 OH2 TIP3 246 6.649 -9.012 8.340 1.00 0.00 WZ2 -ATOM 1592 H1 TIP3 246 7.123 -8.421 7.755 1.00 0.00 WZ2 -ATOM 1593 H2 TIP3 246 5.932 -8.482 8.687 1.00 0.00 WZ2 -ATOM 1594 OH2 TIP3 247 8.424 -7.918 12.024 1.00 0.00 WZ2 -ATOM 1595 H1 TIP3 247 7.534 -7.818 11.684 1.00 0.00 WZ2 -ATOM 1596 H2 TIP3 247 8.720 -8.759 11.678 1.00 0.00 WZ2 -ATOM 1597 OH2 TIP3 248 12.077 -7.917 9.680 1.00 0.00 WZ2 -ATOM 1598 H1 TIP3 248 13.008 -7.788 9.859 1.00 0.00 WZ2 -ATOM 1599 H2 TIP3 248 11.862 -7.248 9.031 1.00 0.00 WZ2 -ATOM 1600 OH2 TIP3 249 10.751 -6.723 7.247 1.00 0.00 WZ2 -ATOM 1601 H1 TIP3 249 10.208 -7.103 6.556 1.00 0.00 WZ2 -ATOM 1602 H2 TIP3 249 11.584 -6.529 6.818 1.00 0.00 WZ2 -ATOM 1603 OH2 TIP3 251 9.917 -10.622 11.503 1.00 0.00 WZ2 -ATOM 1604 H1 TIP3 251 9.600 -11.525 11.467 1.00 0.00 WZ2 -ATOM 1605 H2 TIP3 251 10.699 -10.621 10.950 1.00 0.00 WZ2 -ATOM 1606 OH2 TIP3 255 11.586 0.655 12.357 1.00 0.00 WZ2 -ATOM 1607 H1 TIP3 255 12.113 1.429 12.157 1.00 0.00 WZ2 -ATOM 1608 H2 TIP3 255 10.706 0.880 12.055 1.00 0.00 WZ2 -ATOM 1609 OH2 TIP3 256 7.341 -4.482 6.944 1.00 0.00 WZ2 -ATOM 1610 H1 TIP3 256 7.957 -3.856 7.323 1.00 0.00 WZ2 -ATOM 1611 H2 TIP3 256 6.479 -4.166 7.216 1.00 0.00 WZ2 -ATOM 1612 OH2 TIP3 257 13.013 -1.682 11.933 1.00 0.00 WZ2 -ATOM 1613 H1 TIP3 257 12.772 -0.756 11.975 1.00 0.00 WZ2 -ATOM 1614 H2 TIP3 257 12.272 -2.141 12.329 1.00 0.00 WZ2 -ATOM 1615 OH2 TIP3 258 11.696 3.340 11.478 1.00 0.00 WZ2 -ATOM 1616 H1 TIP3 258 10.746 3.446 11.530 1.00 0.00 WZ2 -ATOM 1617 H2 TIP3 258 12.048 4.161 11.823 1.00 0.00 WZ2 -ATOM 1618 OH2 TIP3 261 13.366 0.607 5.470 1.00 0.00 WZ2 -ATOM 1619 H1 TIP3 261 13.604 -0.141 4.923 1.00 0.00 WZ2 -ATOM 1620 H2 TIP3 261 13.097 0.219 6.302 1.00 0.00 WZ2 -ATOM 1621 OH2 TIP3 262 12.303 0.178 7.926 1.00 0.00 WZ2 -ATOM 1622 H1 TIP3 262 12.449 -0.342 8.716 1.00 0.00 WZ2 -ATOM 1623 H2 TIP3 262 12.300 1.084 8.232 1.00 0.00 WZ2 -ATOM 1624 OH2 TIP3 263 8.756 -2.570 8.436 1.00 0.00 WZ2 -ATOM 1625 H1 TIP3 263 8.070 -2.218 9.003 1.00 0.00 WZ2 -ATOM 1626 H2 TIP3 263 9.278 -1.807 8.190 1.00 0.00 WZ2 -ATOM 1627 OH2 TIP3 264 12.379 2.919 8.657 1.00 0.00 WZ2 -ATOM 1628 H1 TIP3 264 12.539 3.718 8.156 1.00 0.00 WZ2 -ATOM 1629 H2 TIP3 264 12.181 3.225 9.542 1.00 0.00 WZ2 -ATOM 1630 OH2 TIP3 265 11.113 -10.383 8.273 1.00 0.00 WZ2 -ATOM 1631 H1 TIP3 265 11.030 -9.495 8.619 1.00 0.00 WZ2 -ATOM 1632 H2 TIP3 265 12.003 -10.649 8.504 1.00 0.00 WZ2 -ATOM 1633 OH2 TIP3 266 9.372 0.044 7.333 1.00 0.00 WZ2 -ATOM 1634 H1 TIP3 266 9.964 0.743 7.609 1.00 0.00 WZ2 -ATOM 1635 H2 TIP3 266 9.831 -0.389 6.614 1.00 0.00 WZ2 -ATOM 1636 OH2 TIP3 267 7.687 -7.292 6.449 1.00 0.00 WZ2 -ATOM 1637 H1 TIP3 267 7.643 -6.353 6.628 1.00 0.00 WZ2 -ATOM 1638 H2 TIP3 267 6.800 -7.527 6.179 1.00 0.00 WZ2 -ATOM 1639 OH2 TIP3 269 7.426 1.430 11.283 1.00 0.00 WZ2 -ATOM 1640 H1 TIP3 269 6.594 1.903 11.310 1.00 0.00 WZ2 -ATOM 1641 H2 TIP3 269 7.972 1.940 10.684 1.00 0.00 WZ2 -ATOM 1642 OH2 TIP3 273 10.963 -1.803 5.700 1.00 0.00 WZ2 -ATOM 1643 H1 TIP3 273 11.027 -2.597 6.230 1.00 0.00 WZ2 -ATOM 1644 H2 TIP3 273 11.616 -1.922 5.010 1.00 0.00 WZ2 -ATOM 1645 OH2 TIP3 276 12.112 -3.831 8.005 1.00 0.00 WZ2 -ATOM 1646 H1 TIP3 276 11.652 -4.315 8.691 1.00 0.00 WZ2 -ATOM 1647 H2 TIP3 276 12.367 -4.499 7.369 1.00 0.00 WZ2 -ATOM 1648 OH2 TIP3 285 13.080 5.103 7.269 1.00 0.00 WZ2 -ATOM 1649 H1 TIP3 285 14.013 5.261 7.413 1.00 0.00 WZ2 -ATOM 1650 H2 TIP3 285 12.816 5.778 6.644 1.00 0.00 WZ2 -ATOM 1651 OH2 TIP3 286 6.649 -0.261 6.752 1.00 0.00 WZ2 -ATOM 1652 H1 TIP3 286 7.563 -0.182 7.025 1.00 0.00 WZ2 -ATOM 1653 H2 TIP3 286 6.656 -0.948 6.085 1.00 0.00 WZ2 -ATOM 1654 OH2 TIP3 287 5.298 5.132 11.829 1.00 0.00 WZ2 -ATOM 1655 H1 TIP3 287 4.651 4.670 11.296 1.00 0.00 WZ2 -ATOM 1656 H2 TIP3 287 5.652 4.461 12.412 1.00 0.00 WZ2 -ATOM 1657 OH2 TIP3 293 5.684 -10.872 10.241 1.00 0.00 WZ2 -ATOM 1658 H1 TIP3 293 4.759 -10.663 10.111 1.00 0.00 WZ2 -ATOM 1659 H2 TIP3 293 6.138 -10.388 9.551 1.00 0.00 WZ2 -ATOM 1660 OH2 TIP3 302 8.124 -12.627 12.416 1.00 0.00 WZ2 -ATOM 1661 H1 TIP3 302 7.347 -12.861 11.908 1.00 0.00 WZ2 -ATOM 1662 H2 TIP3 302 8.654 -13.423 12.425 1.00 0.00 WZ2 -ATOM 1663 OH2 TIP3 303 6.960 -12.829 8.219 1.00 0.00 WZ2 -ATOM 1664 H1 TIP3 303 7.399 -12.218 7.628 1.00 0.00 WZ2 -ATOM 1665 H2 TIP3 303 6.327 -12.290 8.693 1.00 0.00 WZ2 -ATOM 1666 OH2 TIP3 304 12.703 -12.700 12.229 1.00 0.00 WZ2 -ATOM 1667 H1 TIP3 304 13.578 -12.312 12.200 1.00 0.00 WZ2 -ATOM 1668 H2 TIP3 304 12.567 -12.915 13.152 1.00 0.00 WZ2 -ATOM 1669 OH2 TIP3 305 6.861 3.119 9.117 1.00 0.00 WZ2 -ATOM 1670 H1 TIP3 305 6.176 3.081 8.449 1.00 0.00 WZ2 -ATOM 1671 H2 TIP3 305 6.865 4.032 9.405 1.00 0.00 WZ2 -ATOM 1672 OH2 TIP3 306 8.821 -10.913 6.662 1.00 0.00 WZ2 -ATOM 1673 H1 TIP3 306 9.313 -11.543 6.134 1.00 0.00 WZ2 -ATOM 1674 H2 TIP3 306 9.445 -10.617 7.325 1.00 0.00 WZ2 -ATOM 1675 OH2 TIP3 309 8.679 4.039 6.142 1.00 0.00 WZ2 -ATOM 1676 H1 TIP3 309 8.412 4.326 7.015 1.00 0.00 WZ2 -ATOM 1677 H2 TIP3 309 9.451 3.493 6.294 1.00 0.00 WZ2 -ATOM 1678 OH2 TIP3 310 -12.819 12.365 11.314 1.00 0.00 WZ2 -ATOM 1679 H1 TIP3 310 -13.266 13.211 11.296 1.00 0.00 WZ2 -ATOM 1680 H2 TIP3 310 -13.380 11.785 10.799 1.00 0.00 WZ2 -ATOM 1681 OH2 TIP3 314 -0.313 9.699 12.200 1.00 0.00 WZ2 -ATOM 1682 H1 TIP3 314 0.333 9.370 12.825 1.00 0.00 WZ2 -ATOM 1683 H2 TIP3 314 0.197 10.217 11.577 1.00 0.00 WZ2 -ATOM 1684 OH2 TIP3 322 -2.879 13.087 6.865 1.00 0.00 WZ2 -ATOM 1685 H1 TIP3 322 -2.178 13.110 7.516 1.00 0.00 WZ2 -ATOM 1686 H2 TIP3 322 -2.576 12.459 6.209 1.00 0.00 WZ2 -ATOM 1687 OH2 TIP3 324 3.043 5.751 8.276 1.00 0.00 WZ2 -ATOM 1688 H1 TIP3 324 2.143 5.890 8.571 1.00 0.00 WZ2 -ATOM 1689 H2 TIP3 324 3.295 6.583 7.874 1.00 0.00 WZ2 -ATOM 1690 OH2 TIP3 329 -3.606 8.910 6.763 1.00 0.00 WZ2 -ATOM 1691 H1 TIP3 329 -3.859 8.929 7.686 1.00 0.00 WZ2 -ATOM 1692 H2 TIP3 329 -3.862 8.038 6.462 1.00 0.00 WZ2 -ATOM 1693 OH2 TIP3 331 -7.842 11.882 12.111 1.00 0.00 WZ2 -ATOM 1694 H1 TIP3 331 -8.735 11.541 12.052 1.00 0.00 WZ2 -ATOM 1695 H2 TIP3 331 -7.392 11.505 11.355 1.00 0.00 WZ2 -ATOM 1696 OH2 TIP3 332 -2.307 12.298 10.928 1.00 0.00 WZ2 -ATOM 1697 H1 TIP3 332 -2.716 13.113 10.636 1.00 0.00 WZ2 -ATOM 1698 H2 TIP3 332 -1.586 12.158 10.313 1.00 0.00 WZ2 -ATOM 1699 OH2 TIP3 336 -6.723 9.355 5.864 1.00 0.00 WZ2 -ATOM 1700 H1 TIP3 336 -7.154 8.910 6.594 1.00 0.00 WZ2 -ATOM 1701 H2 TIP3 336 -7.442 9.727 5.352 1.00 0.00 WZ2 -ATOM 1702 OH2 TIP3 337 -13.481 9.097 12.916 1.00 0.00 WZ2 -ATOM 1703 H1 TIP3 337 -12.850 9.069 13.636 1.00 0.00 WZ2 -ATOM 1704 H2 TIP3 337 -13.032 8.672 12.186 1.00 0.00 WZ2 -ATOM 1705 OH2 TIP3 338 -12.207 9.844 8.340 1.00 0.00 WZ2 -ATOM 1706 H1 TIP3 338 -11.733 10.435 7.755 1.00 0.00 WZ2 -ATOM 1707 H2 TIP3 338 -12.924 10.374 8.687 1.00 0.00 WZ2 -ATOM 1708 OH2 TIP3 341 -10.432 10.938 12.024 1.00 0.00 WZ2 -ATOM 1709 H1 TIP3 341 -11.322 11.038 11.684 1.00 0.00 WZ2 -ATOM 1710 H2 TIP3 341 -10.136 10.097 11.678 1.00 0.00 WZ2 -ATOM 1711 OH2 TIP3 342 -6.779 10.939 9.680 1.00 0.00 WZ2 -ATOM 1712 H1 TIP3 342 -5.848 11.068 9.859 1.00 0.00 WZ2 -ATOM 1713 H2 TIP3 342 -6.994 11.608 9.031 1.00 0.00 WZ2 -ATOM 1714 OH2 TIP3 344 -8.105 12.133 7.247 1.00 0.00 WZ2 -ATOM 1715 H1 TIP3 344 -8.648 11.753 6.556 1.00 0.00 WZ2 -ATOM 1716 H2 TIP3 344 -7.272 12.327 6.818 1.00 0.00 WZ2 -ATOM 1717 OH2 TIP3 346 -8.939 8.234 11.503 1.00 0.00 WZ2 -ATOM 1718 H1 TIP3 346 -9.256 7.331 11.467 1.00 0.00 WZ2 -ATOM 1719 H2 TIP3 346 -8.157 8.235 10.950 1.00 0.00 WZ2 -ATOM 1720 OH2 TIP3 348 -0.872 9.512 7.382 1.00 0.00 WZ2 -ATOM 1721 H1 TIP3 348 -1.811 9.624 7.231 1.00 0.00 WZ2 -ATOM 1722 H2 TIP3 348 -0.575 10.369 7.689 1.00 0.00 WZ2 -ATOM 1723 OH2 TIP3 349 -0.154 11.380 9.043 1.00 0.00 WZ2 -ATOM 1724 H1 TIP3 349 0.738 11.242 9.362 1.00 0.00 WZ2 -ATOM 1725 H2 TIP3 349 -0.098 12.170 8.506 1.00 0.00 WZ2 -ATOM 1726 OH2 TIP3 350 4.731 11.589 8.737 1.00 0.00 WZ2 -ATOM 1727 H1 TIP3 350 4.177 11.193 8.065 1.00 0.00 WZ2 -ATOM 1728 H2 TIP3 350 4.831 12.499 8.460 1.00 0.00 WZ2 -ATOM 1729 OH2 TIP3 353 -1.484 8.600 9.813 1.00 0.00 WZ2 -ATOM 1730 H1 TIP3 353 -1.264 9.072 9.009 1.00 0.00 WZ2 -ATOM 1731 H2 TIP3 353 -0.926 8.995 10.483 1.00 0.00 WZ2 -ATOM 1732 OH2 TIP3 354 -4.284 10.328 10.647 1.00 0.00 WZ2 -ATOM 1733 H1 TIP3 354 -3.472 10.833 10.694 1.00 0.00 WZ2 -ATOM 1734 H2 TIP3 354 -4.529 10.183 11.561 1.00 0.00 WZ2 -ATOM 1735 OH2 TIP3 356 -3.401 7.410 11.586 1.00 0.00 WZ2 -ATOM 1736 H1 TIP3 356 -3.747 8.027 12.230 1.00 0.00 WZ2 -ATOM 1737 H2 TIP3 356 -2.742 7.910 11.104 1.00 0.00 WZ2 -ATOM 1738 OH2 TIP3 357 -7.743 8.473 8.273 1.00 0.00 WZ2 -ATOM 1739 H1 TIP3 357 -7.826 9.361 8.619 1.00 0.00 WZ2 -ATOM 1740 H2 TIP3 357 -6.853 8.207 8.504 1.00 0.00 WZ2 -ATOM 1741 OH2 TIP3 360 -11.169 11.564 6.449 1.00 0.00 WZ2 -ATOM 1742 H1 TIP3 360 -11.213 12.503 6.628 1.00 0.00 WZ2 -ATOM 1743 H2 TIP3 360 -12.056 11.329 6.179 1.00 0.00 WZ2 -ATOM 1744 OH2 TIP3 363 -5.673 13.269 6.268 1.00 0.00 WZ2 -ATOM 1745 H1 TIP3 363 -5.853 13.114 5.340 1.00 0.00 WZ2 -ATOM 1746 H2 TIP3 363 -4.723 13.376 6.312 1.00 0.00 WZ2 -ATOM 1747 OH2 TIP3 375 3.187 11.686 6.454 1.00 0.00 WZ2 -ATOM 1748 H1 TIP3 375 3.283 12.353 5.774 1.00 0.00 WZ2 -ATOM 1749 H2 TIP3 375 3.047 10.871 5.972 1.00 0.00 WZ2 -ATOM 1750 OH2 TIP3 376 2.356 13.066 12.075 1.00 0.00 WZ2 -ATOM 1751 H1 TIP3 376 2.206 12.121 12.055 1.00 0.00 WZ2 -ATOM 1752 H2 TIP3 376 2.003 13.347 12.919 1.00 0.00 WZ2 -ATOM 1753 OH2 TIP3 378 2.434 9.094 5.571 1.00 0.00 WZ2 -ATOM 1754 H1 TIP3 378 3.045 8.723 6.208 1.00 0.00 WZ2 -ATOM 1755 H2 TIP3 378 1.598 8.673 5.767 1.00 0.00 WZ2 -ATOM 1756 OH2 TIP3 379 2.067 10.649 10.537 1.00 0.00 WZ2 -ATOM 1757 H1 TIP3 379 2.347 9.742 10.662 1.00 0.00 WZ2 -ATOM 1758 H2 TIP3 379 2.826 11.083 10.148 1.00 0.00 WZ2 -ATOM 1759 OH2 TIP3 384 2.680 7.912 10.586 1.00 0.00 WZ2 -ATOM 1760 H1 TIP3 384 2.863 7.463 11.411 1.00 0.00 WZ2 -ATOM 1761 H2 TIP3 384 2.081 7.327 10.122 1.00 0.00 WZ2 -ATOM 1762 OH2 TIP3 388 4.547 7.980 7.114 1.00 0.00 WZ2 -ATOM 1763 H1 TIP3 388 4.959 7.258 6.638 1.00 0.00 WZ2 -ATOM 1764 H2 TIP3 388 5.229 8.649 7.172 1.00 0.00 WZ2 -ATOM 1765 OH2 TIP3 389 -13.172 7.984 10.241 1.00 0.00 WZ2 -ATOM 1766 H1 TIP3 389 -14.097 8.193 10.111 1.00 0.00 WZ2 -ATOM 1767 H2 TIP3 389 -12.718 8.468 9.551 1.00 0.00 WZ2 -ATOM 1768 OH2 TIP3 394 3.811 6.842 13.040 1.00 0.00 WZ2 -ATOM 1769 H1 TIP3 394 4.423 6.327 12.513 1.00 0.00 WZ2 -ATOM 1770 H2 TIP3 394 4.193 7.719 13.063 1.00 0.00 WZ2 -ATOM 1771 OH2 TIP3 395 -10.732 6.229 12.416 1.00 0.00 WZ2 -ATOM 1772 H1 TIP3 395 -11.509 5.995 11.908 1.00 0.00 WZ2 -ATOM 1773 H2 TIP3 395 -10.202 5.433 12.425 1.00 0.00 WZ2 -ATOM 1774 OH2 TIP3 396 -11.896 6.027 8.219 1.00 0.00 WZ2 -ATOM 1775 H1 TIP3 396 -11.457 6.638 7.628 1.00 0.00 WZ2 -ATOM 1776 H2 TIP3 396 -12.529 6.566 8.693 1.00 0.00 WZ2 -ATOM 1777 OH2 TIP3 397 -6.153 6.156 12.229 1.00 0.00 WZ2 -ATOM 1778 H1 TIP3 397 -5.278 6.544 12.200 1.00 0.00 WZ2 -ATOM 1779 H2 TIP3 397 -6.289 5.941 13.152 1.00 0.00 WZ2 -ATOM 1780 OH2 TIP3 399 0.757 6.212 9.571 1.00 0.00 WZ2 -ATOM 1781 H1 TIP3 399 0.055 6.827 9.361 1.00 0.00 WZ2 -ATOM 1782 H2 TIP3 399 0.313 5.374 9.702 1.00 0.00 WZ2 -ATOM 1783 OH2 TIP3 400 -10.035 7.943 6.662 1.00 0.00 WZ2 -ATOM 1784 H1 TIP3 400 -9.543 7.313 6.134 1.00 0.00 WZ2 -ATOM 1785 H2 TIP3 400 -9.411 8.239 7.325 1.00 0.00 WZ2 -ATOM 1786 OH2 TIP3 401 -5.009 8.236 9.119 1.00 0.00 WZ2 -ATOM 1787 H1 TIP3 401 -4.831 7.590 9.802 1.00 0.00 WZ2 -ATOM 1788 H2 TIP3 401 -5.062 9.070 9.586 1.00 0.00 WZ2 -ATOM 1789 OH2 TIP3 405 6.037 12.365 11.314 1.00 0.00 WZ2 -ATOM 1790 H1 TIP3 405 5.590 13.211 11.296 1.00 0.00 WZ2 -ATOM 1791 H2 TIP3 405 5.476 11.785 10.799 1.00 0.00 WZ2 -ATOM 1792 OH2 TIP3 412 11.014 11.882 12.111 1.00 0.00 WZ2 -ATOM 1793 H1 TIP3 412 10.121 11.541 12.052 1.00 0.00 WZ2 -ATOM 1794 H2 TIP3 412 11.464 11.505 11.355 1.00 0.00 WZ2 -ATOM 1795 OH2 TIP3 414 12.133 9.355 5.864 1.00 0.00 WZ2 -ATOM 1796 H1 TIP3 414 11.702 8.910 6.594 1.00 0.00 WZ2 -ATOM 1797 H2 TIP3 414 11.414 9.727 5.352 1.00 0.00 WZ2 -ATOM 1798 OH2 TIP3 415 5.375 9.097 12.916 1.00 0.00 WZ2 -ATOM 1799 H1 TIP3 415 6.006 9.069 13.636 1.00 0.00 WZ2 -ATOM 1800 H2 TIP3 415 5.824 8.672 12.186 1.00 0.00 WZ2 -ATOM 1801 OH2 TIP3 416 6.649 9.844 8.340 1.00 0.00 WZ2 -ATOM 1802 H1 TIP3 416 7.123 10.435 7.755 1.00 0.00 WZ2 -ATOM 1803 H2 TIP3 416 5.932 10.374 8.687 1.00 0.00 WZ2 -ATOM 1804 OH2 TIP3 417 8.424 10.938 12.024 1.00 0.00 WZ2 -ATOM 1805 H1 TIP3 417 7.534 11.038 11.684 1.00 0.00 WZ2 -ATOM 1806 H2 TIP3 417 8.720 10.097 11.678 1.00 0.00 WZ2 -ATOM 1807 OH2 TIP3 418 12.077 10.939 9.680 1.00 0.00 WZ2 -ATOM 1808 H1 TIP3 418 13.008 11.068 9.859 1.00 0.00 WZ2 -ATOM 1809 H2 TIP3 418 11.862 11.608 9.031 1.00 0.00 WZ2 -ATOM 1810 OH2 TIP3 419 10.751 12.133 7.247 1.00 0.00 WZ2 -ATOM 1811 H1 TIP3 419 10.208 11.753 6.556 1.00 0.00 WZ2 -ATOM 1812 H2 TIP3 419 11.584 12.327 6.818 1.00 0.00 WZ2 -ATOM 1813 OH2 TIP3 420 9.917 8.234 11.503 1.00 0.00 WZ2 -ATOM 1814 H1 TIP3 420 9.600 7.331 11.467 1.00 0.00 WZ2 -ATOM 1815 H2 TIP3 420 10.699 8.235 10.950 1.00 0.00 WZ2 -ATOM 1816 OH2 TIP3 422 11.113 8.473 8.273 1.00 0.00 WZ2 -ATOM 1817 H1 TIP3 422 11.030 9.361 8.619 1.00 0.00 WZ2 -ATOM 1818 H2 TIP3 422 12.003 8.207 8.504 1.00 0.00 WZ2 -ATOM 1819 OH2 TIP3 423 7.687 11.564 6.449 1.00 0.00 WZ2 -ATOM 1820 H1 TIP3 423 7.643 12.503 6.628 1.00 0.00 WZ2 -ATOM 1821 H2 TIP3 423 6.800 11.329 6.179 1.00 0.00 WZ2 -ATOM 1822 OH2 TIP3 436 5.684 7.984 10.241 1.00 0.00 WZ2 -ATOM 1823 H1 TIP3 436 4.759 8.193 10.111 1.00 0.00 WZ2 -ATOM 1824 H2 TIP3 436 6.138 8.468 9.551 1.00 0.00 WZ2 -ATOM 1825 OH2 TIP3 438 8.124 6.229 12.416 1.00 0.00 WZ2 -ATOM 1826 H1 TIP3 438 7.347 5.995 11.908 1.00 0.00 WZ2 -ATOM 1827 H2 TIP3 438 8.654 5.433 12.425 1.00 0.00 WZ2 -ATOM 1828 OH2 TIP3 439 6.960 6.027 8.219 1.00 0.00 WZ2 -ATOM 1829 H1 TIP3 439 7.399 6.638 7.628 1.00 0.00 WZ2 -ATOM 1830 H2 TIP3 439 6.327 6.566 8.693 1.00 0.00 WZ2 -ATOM 1831 OH2 TIP3 440 12.703 6.156 12.229 1.00 0.00 WZ2 -ATOM 1832 H1 TIP3 440 13.578 6.544 12.200 1.00 0.00 WZ2 -ATOM 1833 H2 TIP3 440 12.567 5.941 13.152 1.00 0.00 WZ2 -ATOM 1834 OH2 TIP3 441 8.821 7.943 6.662 1.00 0.00 WZ2 -ATOM 1835 H1 TIP3 441 9.313 7.313 6.134 1.00 0.00 WZ2 -ATOM 1836 H2 TIP3 441 9.445 8.239 7.325 1.00 0.00 WZ2 -TER 1837 TIP3 441 -END diff --git a/data/benz/waterbox/step2_solvator.crd b/data/benz/waterbox/step2_solvator.crd deleted file mode 100644 index 666167bb..00000000 --- a/data/benz/waterbox/step2_solvator.crd +++ /dev/null @@ -1,1823 +0,0 @@ -* GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J -* SOLVATE PROTEIN IN WATER BOX -* DATE: 4/13/21 5: 9:35 CREATED BY USER: apache -* - 1818 EXT - 1 1 BMI C1 1.1763701875 -1.9694418969 -0.0009919614 HETA 1 0.0000000000 - 2 1 BMI C2 -0.2175893934 -2.1663404120 -0.0001786381 HETA 1 0.0000000000 - 3 1 BMI C3 -1.0295215454 -1.0385926228 0.0001445406 HETA 1 0.0000000000 - 4 1 BMI N1 -1.5987358582 1.1135695052 -0.0013524961 HETA 1 0.0000000000 - 5 1 BMI C4 -2.7484475252 0.2870217393 0.0003425817 HETA 1 0.0000000000 - 6 1 BMI N2 -2.4403774362 -0.9659658076 0.0001761635 HETA 1 0.0000000000 - 7 1 BMI C5 -0.5181532474 0.2238066971 -0.0019580938 HETA 1 0.0000000000 - 8 1 BMI C6 0.8609517754 0.4669330069 -0.0033485703 HETA 1 0.0000000000 - 9 1 BMI C7 1.7151950710 -0.6595357427 -0.0026081776 HETA 1 0.0000000000 - 10 1 BMI C8 1.4349123955 1.8529606429 -0.0049606410 HETA 1 0.0000000000 - 11 1 BMI H1 1.2287703907 2.3010792449 0.9905373210 HETA 1 0.0000000000 - 12 1 BMI H2 0.9410666859 2.4523224050 -0.7985983339 HETA 1 0.0000000000 - 13 1 BMI H3 2.5309180083 1.7946846492 -0.1733485853 HETA 1 0.0000000000 - 14 1 BMI H4 2.7861729870 -0.5203000987 -0.0032796578 HETA 1 0.0000000000 - 15 1 BMI H5 1.8389037360 -2.8223397465 -0.0003798512 HETA 1 0.0000000000 - 16 1 BMI H6 -0.6412960830 -3.1595210336 0.0001816764 HETA 1 0.0000000000 - 17 1 BMI H7 -1.5568424376 2.1225169333 -0.0019942720 HETA 1 0.0000000000 - 18 1 BMI H8 -3.7622977108 0.6871425370 0.0016169954 HETA 1 0.0000000000 - 19 2 TIP3 OH2 -1.6536952153 -3.4704753748 -6.4814455609 SOLV 1 0.0000000000 - 20 2 TIP3 H1 -1.5645852153 -2.5266553748 -6.6137355609 SOLV 1 0.0000000000 - 21 2 TIP3 H2 -2.2919352153 -3.7458353748 -7.1395055609 SOLV 1 0.0000000000 - 22 3 TIP3 OH2 -2.7205652153 -4.2154053748 -3.0626255609 SOLV 2 0.0000000000 - 23 3 TIP3 H1 -2.7588152153 -4.8617753748 -2.3576655609 SOLV 2 0.0000000000 - 24 3 TIP3 H2 -3.0429152153 -4.6819653748 -3.8337555609 SOLV 2 0.0000000000 - 25 4 TIP3 OH2 -10.3520652153 -4.6011953748 -1.4696355609 SOLV 3 0.0000000000 - 26 4 TIP3 H1 -10.3108552153 -5.2268653748 -0.7463955609 SOLV 3 0.0000000000 - 27 4 TIP3 H2 -9.6492952153 -3.9773353748 -1.2875955609 SOLV 3 0.0000000000 - 28 5 TIP3 OH2 0.9854547847 -1.2763653748 -4.7611155609 SOLV 4 0.0000000000 - 29 5 TIP3 H1 0.5447247847 -1.9967653748 -4.3105555609 SOLV 4 0.0000000000 - 30 5 TIP3 H2 0.9724247847 -0.5556453748 -4.1313455609 SOLV 4 0.0000000000 - 31 6 TIP3 OH2 -9.4287552153 -0.1513053748 -2.9347255609 SOLV 5 0.0000000000 - 32 6 TIP3 H1 -9.7982352153 -0.9532553748 -3.3042955609 SOLV 5 0.0000000000 - 33 6 TIP3 H2 -8.4876452153 -0.3198153748 -2.8883855609 SOLV 5 0.0000000000 - 34 7 TIP3 OH2 -12.8187052153 -6.4910453748 -7.5418455609 SOLV 6 0.0000000000 - 35 7 TIP3 H1 -13.2663652153 -5.6451753748 -7.5601955609 SOLV 6 0.0000000000 - 36 7 TIP3 H2 -13.3795852153 -7.0706253748 -8.0573355609 SOLV 6 0.0000000000 - 37 8 TIP3 OH2 -12.1080952153 -4.3290853748 -5.4160455609 SOLV 7 0.0000000000 - 38 8 TIP3 H1 -11.8947452153 -5.0989253748 -4.8887455609 SOLV 7 0.0000000000 - 39 8 TIP3 H2 -11.3703352153 -4.2394153748 -6.0192855609 SOLV 7 0.0000000000 - 40 9 TIP3 OH2 -1.9029952153 3.8278046252 -4.5490755609 SOLV 8 0.0000000000 - 41 9 TIP3 H1 -1.2833552153 3.1512746252 -4.8221555609 SOLV 8 0.0000000000 - 42 9 TIP3 H2 -2.1112552153 3.6098846252 -3.6405855609 SOLV 8 0.0000000000 - 43 10 TIP3 OH2 -4.3311252153 -1.7832653748 -2.6565255609 SOLV 9 0.0000000000 - 44 10 TIP3 H1 -4.0273352153 -2.4691253748 -3.2511155609 SOLV 9 0.0000000000 - 45 10 TIP3 H2 -3.6097252153 -1.6643953748 -2.0387255609 SOLV 9 0.0000000000 - 46 11 TIP3 OH2 4.3318547847 -10.1817353748 -1.7959055609 SOLV 10 0.0000000000 - 47 11 TIP3 H1 4.3810747847 -9.5716153748 -1.0599955609 SOLV 10 0.0000000000 - 48 11 TIP3 H2 4.7573647847 -9.7206453748 -2.5187955609 SOLV 10 0.0000000000 - 49 12 TIP3 OH2 -1.1904252153 -7.3890253748 -2.3290455609 SOLV 11 0.0000000000 - 50 12 TIP3 H1 -1.0478352153 -8.3353253748 -2.3088855609 SOLV 11 0.0000000000 - 51 12 TIP3 H2 -1.2965252153 -7.1820453748 -3.2575555609 SOLV 11 0.0000000000 - 52 13 TIP3 OH2 -8.0355952153 -9.2873853748 -5.0565655609 SOLV 12 0.0000000000 - 53 13 TIP3 H1 -7.9924852153 -8.4275353748 -5.4749355609 SOLV 12 0.0000000000 - 54 13 TIP3 H2 -8.4931852153 -9.8399153748 -5.6902455609 SOLV 12 0.0000000000 - 55 14 TIP3 OH2 -0.3133252153 -9.1568253748 -6.6557355609 SOLV 13 0.0000000000 - 56 14 TIP3 H1 0.3331047847 -9.4855053748 -6.0309755609 SOLV 13 0.0000000000 - 57 14 TIP3 H2 0.1966147847 -8.6389253748 -7.2785955609 SOLV 13 0.0000000000 - 58 15 TIP3 OH2 -11.4154452153 -6.8908053748 -4.2944255609 SOLV 14 0.0000000000 - 59 15 TIP3 H1 -10.7617852153 -7.4406353748 -3.8624155609 SOLV 14 0.0000000000 - 60 15 TIP3 H2 -11.3915152153 -7.1649053748 -5.2112255609 SOLV 14 0.0000000000 - 61 16 TIP3 OH2 -6.2589952153 -5.3406753748 -5.0792755609 SOLV 15 0.0000000000 - 62 16 TIP3 H1 -5.6428952153 -5.8671353748 -4.5698755609 SOLV 15 0.0000000000 - 63 16 TIP3 H2 -6.8451152153 -5.9808053748 -5.4829155609 SOLV 15 0.0000000000 - 64 17 TIP3 OH2 4.7233147847 -8.7038153748 0.4400744391 SOLV 16 0.0000000000 - 65 17 TIP3 H1 4.0347747847 -8.0457453748 0.3447344391 SOLV 16 0.0000000000 - 66 17 TIP3 H2 4.7387747847 -8.9010253748 1.3766144391 SOLV 16 0.0000000000 - 67 18 TIP3 OH2 -9.2254052153 -10.3695453748 -0.9824855609 SOLV 17 0.0000000000 - 68 18 TIP3 H1 -9.4442352153 -9.8394853748 -1.7488855609 SOLV 17 0.0000000000 - 69 18 TIP3 H2 -9.8933152153 -10.1429953748 -0.3353455609 SOLV 17 0.0000000000 - 70 19 TIP3 OH2 -1.8564252153 -0.8694353748 -7.4385755609 SOLV 18 0.0000000000 - 71 19 TIP3 H1 -2.1519152153 -1.1922053748 -8.2898855609 SOLV 18 0.0000000000 - 72 19 TIP3 H2 -2.1806452153 0.0302346252 -7.3973155609 SOLV 18 0.0000000000 - 73 20 TIP3 OH2 -6.6562652153 -2.6939753748 -0.6951155609 SOLV 19 0.0000000000 - 74 20 TIP3 H1 -7.3963552153 -2.0958253748 -0.5915955609 SOLV 19 0.0000000000 - 75 20 TIP3 H2 -5.9423152153 -2.1400153748 -1.0107555609 SOLV 19 0.0000000000 - 76 21 TIP3 OH2 1.4505147847 -9.8658953748 -4.6751455609 SOLV 20 0.0000000000 - 77 21 TIP3 H1 1.2353147847 -10.6315553748 -4.1425455609 SOLV 20 0.0000000000 - 78 21 TIP3 H2 2.1062547847 -9.3934353748 -4.1622955609 SOLV 20 0.0000000000 - 79 22 TIP3 OH2 -9.6316752153 -8.4773653748 -3.0302655609 SOLV 21 0.0000000000 - 80 22 TIP3 H1 -9.0180452153 -7.8446053748 -2.6570255609 SOLV 21 0.0000000000 - 81 22 TIP3 H2 -9.1196052153 -8.9498653748 -3.6865755609 SOLV 21 0.0000000000 - 82 23 TIP3 OH2 -8.2488352153 -0.7296753748 0.0920344391 SOLV 22 0.0000000000 - 83 23 TIP3 H1 -8.2540752153 0.1496746252 -0.2860355609 SOLV 22 0.0000000000 - 84 23 TIP3 H2 -9.1024252153 -0.8132653748 0.5170244391 SOLV 22 0.0000000000 - 85 24 TIP3 OH2 -12.1277452153 -1.0588853748 -9.1260355609 SOLV 23 0.0000000000 - 86 24 TIP3 H1 -12.3996552153 -0.8297853748 -10.0147455609 SOLV 23 0.0000000000 - 87 24 TIP3 H2 -12.0821752153 -0.2210053748 -8.6655055609 SOLV 23 0.0000000000 - 88 25 TIP3 OH2 1.7979247847 -11.1507653748 -0.9957955609 SOLV 24 0.0000000000 - 89 25 TIP3 H1 1.0618447847 -10.5400553748 -1.0336655609 SOLV 24 0.0000000000 - 90 25 TIP3 H2 2.4813247847 -10.7358653748 -1.5221555609 SOLV 24 0.0000000000 - 91 26 TIP3 OH2 -5.1989352153 -13.0640353748 -3.5299955609 SOLV 25 0.0000000000 - 92 26 TIP3 H1 -5.3165152153 -14.0124353748 -3.5841655609 SOLV 25 0.0000000000 - 93 26 TIP3 H2 -6.0539252153 -12.7314253748 -3.2568855609 SOLV 25 0.0000000000 - 94 27 TIP3 OH2 -0.2506552153 2.3440546252 -5.7880255609 SOLV 26 0.0000000000 - 95 27 TIP3 H1 0.1745747847 1.6368446252 -6.2730655609 SOLV 26 0.0000000000 - 96 27 TIP3 H2 0.0663447847 3.1453246252 -6.2048055609 SOLV 26 0.0000000000 - 97 28 TIP3 OH2 0.9089947847 0.2449046252 -7.2793655609 SOLV 27 0.0000000000 - 98 28 TIP3 H1 0.6514747847 -0.4450853748 -7.8907755609 SOLV 27 0.0000000000 - 99 28 TIP3 H2 0.9800747847 -0.1979753748 -6.4337755609 SOLV 27 0.0000000000 - 100 29 TIP3 OH2 -2.9324452153 -4.2264753748 -9.0294155609 SOLV 28 0.0000000000 - 101 29 TIP3 H1 -3.6438952153 -3.6915053748 -9.3813655609 SOLV 28 0.0000000000 - 102 29 TIP3 H2 -2.2414852153 -4.1712653748 -9.6895255609 SOLV 28 0.0000000000 - 103 30 TIP3 OH2 -2.8785252153 -5.7690453748 -11.9909155609 SOLV 29 0.0000000000 - 104 30 TIP3 H1 -2.1775352153 -5.7463553748 -11.3395155609 SOLV 29 0.0000000000 - 105 30 TIP3 H2 -2.5762352153 -6.3970753748 -12.6469855609 SOLV 29 0.0000000000 - 106 31 TIP3 OH2 4.4369447847 -4.8486253748 -0.7359755609 SOLV 30 0.0000000000 - 107 31 TIP3 H1 3.7843547847 -4.1540653748 -0.6468855609 SOLV 30 0.0000000000 - 108 31 TIP3 H2 4.9019747847 -4.6385353748 -1.5458155609 SOLV 30 0.0000000000 - 109 32 TIP3 OH2 0.4733247847 -4.0171453748 -8.0778255609 SOLV 31 0.0000000000 - 110 32 TIP3 H1 -0.2585752153 -3.7887753748 -7.5047655609 SOLV 31 0.0000000000 - 111 32 TIP3 H2 0.9205447847 -4.7308753748 -7.6230755609 SOLV 31 0.0000000000 - 112 33 TIP3 OH2 0.3706747847 -5.8428853748 0.9898744391 SOLV 32 0.0000000000 - 113 33 TIP3 H1 0.4505847847 -5.0794453748 1.5617244391 SOLV 32 0.0000000000 - 114 33 TIP3 H2 -0.2305552153 -5.5636453748 0.2993844391 SOLV 32 0.0000000000 - 115 34 TIP3 OH2 -7.8813052153 -3.3865253748 -6.1953255609 SOLV 33 0.0000000000 - 116 34 TIP3 H1 -8.2117852153 -3.7571853748 -7.0136255609 SOLV 33 0.0000000000 - 117 34 TIP3 H2 -7.2928952153 -4.0571253748 -5.8484955609 SOLV 33 0.0000000000 - 118 35 TIP3 OH2 -6.5145552153 0.0415346252 -3.5141055609 SOLV 34 0.0000000000 - 119 35 TIP3 H1 -6.6094252153 -0.5371553748 -4.2706455609 SOLV 34 0.0000000000 - 120 35 TIP3 H2 -5.7851952153 -0.3298953748 -3.0178255609 SOLV 34 0.0000000000 - 121 36 TIP3 OH2 -7.5147552153 -4.6179653748 -2.5618255609 SOLV 35 0.0000000000 - 122 36 TIP3 H1 -6.9495052153 -4.4965453748 -3.3247055609 SOLV 35 0.0000000000 - 123 36 TIP3 H2 -7.1958652153 -3.9804653748 -1.9229755609 SOLV 35 0.0000000000 - 124 37 TIP3 OH2 -6.6346852153 -0.2186953748 2.1553644391 SOLV 36 0.0000000000 - 125 37 TIP3 H1 -6.9459352153 0.5636246252 2.6106844391 SOLV 36 0.0000000000 - 126 37 TIP3 H2 -7.2846652153 -0.3717853748 1.4695644391 SOLV 36 0.0000000000 - 127 38 TIP3 OH2 -0.6557252153 -4.8548553748 -10.3927055609 SOLV 37 0.0000000000 - 128 38 TIP3 H1 -0.0761752153 -4.7048253748 -9.6458155609 SOLV 37 0.0000000000 - 129 38 TIP3 H2 -0.2417252153 -4.3841153748 -11.1160655609 SOLV 37 0.0000000000 - 130 39 TIP3 OH2 -9.7146952153 -4.0205853748 1.3839344391 SOLV 38 0.0000000000 - 131 39 TIP3 H1 -9.6443752153 -3.3699053748 2.0824344391 SOLV 38 0.0000000000 - 132 39 TIP3 H2 -10.6054752153 -3.9178353748 1.0490244391 SOLV 38 0.0000000000 - 133 40 TIP3 OH2 -2.9292352153 1.8819946252 -6.9573955609 SOLV 39 0.0000000000 - 134 40 TIP3 H1 -2.4554752153 2.1776246252 -6.1799755609 SOLV 39 0.0000000000 - 135 40 TIP3 H2 -3.4923052153 2.6201546252 -7.1904355609 SOLV 39 0.0000000000 - 136 41 TIP3 OH2 -8.3950952153 1.8528046252 2.9187444391 SOLV 40 0.0000000000 - 137 41 TIP3 H1 -8.3875652153 1.7167746252 1.9712944391 SOLV 40 0.0000000000 - 138 41 TIP3 H2 -9.3110552153 1.7356146252 3.1707444391 SOLV 40 0.0000000000 - 139 42 TIP3 OH2 3.0431147847 -13.1048153748 -10.5797355609 SOLV 41 0.0000000000 - 140 42 TIP3 H1 2.1431847847 -12.9659153748 -10.2846755609 SOLV 41 0.0000000000 - 141 42 TIP3 H2 3.2949547847 -12.2733553748 -10.9815655609 SOLV 41 0.0000000000 - 142 43 TIP3 OH2 -8.8910352153 -4.3170953748 -8.6060455609 SOLV 42 0.0000000000 - 143 43 TIP3 H1 -9.1829052153 -3.5489253748 -9.0969155609 SOLV 42 0.0000000000 - 144 43 TIP3 H2 -9.5655152153 -4.9764753748 -8.7689055609 SOLV 42 0.0000000000 - 145 44 TIP3 OH2 4.2322547847 1.2614246252 -12.2033455609 SOLV 43 0.0000000000 - 146 44 TIP3 H1 4.3056047847 2.2004446252 -12.0328155609 SOLV 43 0.0000000000 - 147 44 TIP3 H2 5.1377647847 0.9562846252 -12.2596155609 SOLV 43 0.0000000000 - 148 45 TIP3 OH2 -12.7980252153 -1.9541753748 0.2089344391 SOLV 44 0.0000000000 - 149 45 TIP3 H1 -13.2991852153 -1.9822353748 -0.6060955609 SOLV 44 0.0000000000 - 150 45 TIP3 H2 -12.7926552153 -2.8598553748 0.5186644391 SOLV 44 0.0000000000 - 151 46 TIP3 OH2 -13.0477552153 0.8262046252 -2.9070455609 SOLV 45 0.0000000000 - 152 46 TIP3 H1 -12.1016952153 0.6819046252 -2.9260955609 SOLV 45 0.0000000000 - 153 46 TIP3 H2 -13.1601252153 1.6104846252 -2.3699255609 SOLV 45 0.0000000000 - 154 47 TIP3 OH2 5.1500947847 1.4921746252 2.7753244391 SOLV 46 0.0000000000 - 155 47 TIP3 H1 5.1007747847 0.5369846252 2.7380844391 SOLV 46 0.0000000000 - 156 47 TIP3 H2 4.3233247847 1.7597046252 3.1767044391 SOLV 46 0.0000000000 - 157 48 TIP3 OH2 -3.4569252153 4.8384646252 -8.5424755609 SOLV 47 0.0000000000 - 158 48 TIP3 H1 -3.5323252153 4.7171846252 -9.4889555609 SOLV 47 0.0000000000 - 159 48 TIP3 H2 -3.4240552153 5.7877346252 -8.4240155609 SOLV 47 0.0000000000 - 160 49 TIP3 OH2 -9.8035452153 3.6271646252 -6.7615755609 SOLV 48 0.0000000000 - 161 49 TIP3 H1 -9.6515052153 3.2792046252 -5.8829255609 SOLV 48 0.0000000000 - 162 49 TIP3 H2 -10.6545052153 3.2708946252 -7.0168555609 SOLV 48 0.0000000000 - 163 50 TIP3 OH2 -0.3553252153 3.9924846252 -11.5402355609 SOLV 49 0.0000000000 - 164 50 TIP3 H1 0.0195147847 3.2480946252 -12.0109755609 SOLV 49 0.0000000000 - 165 50 TIP3 H2 -0.3509552153 3.7225446252 -10.6219055609 SOLV 49 0.0000000000 - 166 51 TIP3 OH2 -0.6865152153 3.9181946252 -8.7910155609 SOLV 50 0.0000000000 - 167 51 TIP3 H1 -1.6215352153 4.0183846252 -8.6123155609 SOLV 50 0.0000000000 - 168 51 TIP3 H2 -0.4063252153 3.2087946252 -8.2126955609 SOLV 50 0.0000000000 - 169 52 TIP3 OH2 2.3020747847 -7.0145753748 3.2555444391 SOLV 51 0.0000000000 - 170 52 TIP3 H1 1.8947547847 -6.5340153748 2.5348744391 SOLV 51 0.0000000000 - 171 52 TIP3 H2 2.3426447847 -7.9199753748 2.9476244391 SOLV 51 0.0000000000 - 172 53 TIP3 OH2 -10.5489752153 -0.6306353748 1.2522144391 SOLV 52 0.0000000000 - 173 53 TIP3 H1 -10.3328452153 -0.9920753748 2.1117944391 SOLV 52 0.0000000000 - 174 53 TIP3 H2 -11.4045052153 -1.0052553748 1.0425644391 SOLV 52 0.0000000000 - 175 54 TIP3 OH2 -7.9301752153 -12.1605853748 -2.7523655609 SOLV 53 0.0000000000 - 176 54 TIP3 H1 -8.7918052153 -12.2477653748 -3.1600755609 SOLV 53 0.0000000000 - 177 54 TIP3 H2 -7.9526052153 -11.3045753748 -2.3246055609 SOLV 53 0.0000000000 - 178 55 TIP3 OH2 -3.2673952153 -12.4385453748 0.6223344391 SOLV 54 0.0000000000 - 179 55 TIP3 H1 -2.8470852153 -12.8538353748 1.3753944391 SOLV 54 0.0000000000 - 180 55 TIP3 H2 -4.2004352153 -12.6172153748 0.7395344391 SOLV 54 0.0000000000 - 181 56 TIP3 OH2 0.0590947847 -8.6830253748 1.4757844391 SOLV 55 0.0000000000 - 182 56 TIP3 H1 -0.4549552153 -8.8088053748 2.2733844391 SOLV 55 0.0000000000 - 183 56 TIP3 H2 -0.0964352153 -7.7707153748 1.2314044391 SOLV 55 0.0000000000 - 184 57 TIP3 OH2 0.8215847847 -3.8220253748 -12.7629155609 SOLV 56 0.0000000000 - 185 57 TIP3 H1 0.8636647847 -4.0446353748 -13.6929155609 SOLV 56 0.0000000000 - 186 57 TIP3 H2 1.6707947847 -3.4233153748 -12.5729255609 SOLV 56 0.0000000000 - 187 58 TIP3 OH2 -3.6056652153 -9.9462053748 -12.0925855609 SOLV 57 0.0000000000 - 188 58 TIP3 H1 -3.8591852153 -9.9270453748 -11.1697755609 SOLV 57 0.0000000000 - 189 58 TIP3 H2 -3.8624552153 -10.8176653748 -12.3939655609 SOLV 57 0.0000000000 - 190 59 TIP3 OH2 -7.8391652153 -7.1951353748 -1.6573455609 SOLV 58 0.0000000000 - 191 59 TIP3 H1 -8.4809552153 -7.2354053748 -0.9483355609 SOLV 58 0.0000000000 - 192 59 TIP3 H2 -7.8019652153 -6.2686653748 -1.8950455609 SOLV 58 0.0000000000 - 193 60 TIP3 OH2 -7.8422552153 -6.9741253748 -6.7453455609 SOLV 59 0.0000000000 - 194 60 TIP3 H1 -8.7349652153 -7.3145153748 -6.8039655609 SOLV 59 0.0000000000 - 195 60 TIP3 H2 -7.3915952153 -7.3510353748 -7.5010255609 SOLV 59 0.0000000000 - 196 61 TIP3 OH2 -2.3067052153 -6.5580953748 -7.9282655609 SOLV 60 0.0000000000 - 197 61 TIP3 H1 -2.7156752153 -5.7432353748 -8.2197855609 SOLV 60 0.0000000000 - 198 61 TIP3 H2 -1.5860852153 -6.6980853748 -8.5425555609 SOLV 60 0.0000000000 - 199 62 TIP3 OH2 -3.2045452153 -6.3824553748 3.5598044391 SOLV 61 0.0000000000 - 200 62 TIP3 H1 -3.7671652153 -7.0872953748 3.8805844391 SOLV 61 0.0000000000 - 201 62 TIP3 H2 -2.3782052153 -6.5032653748 4.0275644391 SOLV 61 0.0000000000 - 202 63 TIP3 OH2 -1.3019352153 -7.1120553748 -5.1142955609 SOLV 62 0.0000000000 - 203 63 TIP3 H1 -1.4974852153 -6.5063753748 -5.8292355609 SOLV 62 0.0000000000 - 204 63 TIP3 H2 -1.1206752153 -7.9455353748 -5.5486655609 SOLV 62 0.0000000000 - 205 64 TIP3 OH2 -10.0891152153 -6.8747853748 0.2098544391 SOLV 63 0.0000000000 - 206 64 TIP3 H1 -10.1271752153 -6.4746253748 1.0785644391 SOLV 63 0.0000000000 - 207 64 TIP3 H2 -10.5800052153 -7.6915453748 0.3001444391 SOLV 63 0.0000000000 - 208 65 TIP3 OH2 -6.7233752153 -9.5005553748 -12.9915455609 SOLV 64 0.0000000000 - 209 65 TIP3 H1 -7.1543052153 -9.9455453748 -12.2618055609 SOLV 64 0.0000000000 - 210 65 TIP3 H2 -7.4415052153 -9.1289253748 -13.5037955609 SOLV 64 0.0000000000 - 211 66 TIP3 OH2 -13.4810352153 -9.7586053748 -5.9396755609 SOLV 65 0.0000000000 - 212 66 TIP3 H1 -12.8502652153 -9.7873953748 -5.2202855609 SOLV 65 0.0000000000 - 213 66 TIP3 H2 -13.0316052153 -10.1837353748 -6.6700855609 SOLV 65 0.0000000000 - 214 67 TIP3 OH2 -12.2068252153 -9.0124053748 -10.5156355609 SOLV 66 0.0000000000 - 215 67 TIP3 H1 -11.7326552153 -8.4214153748 -11.1005455609 SOLV 66 0.0000000000 - 216 67 TIP3 H2 -12.9241852153 -8.4821153748 -10.1686255609 SOLV 66 0.0000000000 - 217 68 TIP3 OH2 -2.0380152153 -5.4739253748 -0.4430555609 SOLV 67 0.0000000000 - 218 68 TIP3 H1 -1.7145352153 -6.1049553748 -1.0860055609 SOLV 67 0.0000000000 - 219 68 TIP3 H2 -2.4780852153 -6.0087053748 0.2176844391 SOLV 67 0.0000000000 - 220 69 TIP3 OH2 -5.2607252153 -9.5463753748 -5.6589355609 SOLV 68 0.0000000000 - 221 69 TIP3 H1 -6.1716152153 -9.4896953748 -5.3703355609 SOLV 68 0.0000000000 - 222 69 TIP3 H2 -4.7554352153 -9.6068253748 -4.8482155609 SOLV 68 0.0000000000 - 223 70 TIP3 OH2 -10.4323852153 -7.9177453748 -6.8321755609 SOLV 69 0.0000000000 - 224 70 TIP3 H1 -11.3215852153 -7.8181953748 -7.1722155609 SOLV 69 0.0000000000 - 225 70 TIP3 H2 -10.1358952153 -8.7594453748 -7.1783855609 SOLV 69 0.0000000000 - 226 71 TIP3 OH2 -6.7792052153 -7.9174853748 -9.1757155609 SOLV 70 0.0000000000 - 227 71 TIP3 H1 -5.8476552153 -7.7884853748 -8.9974055609 SOLV 70 0.0000000000 - 228 71 TIP3 H2 -6.9941752153 -7.2480553748 -9.8252455609 SOLV 70 0.0000000000 - 229 72 TIP3 OH2 -0.8555352153 -10.3117453748 -2.3947555609 SOLV 71 0.0000000000 - 230 72 TIP3 H1 -1.5323752153 -10.1804353748 -1.7307855609 SOLV 71 0.0000000000 - 231 72 TIP3 H2 -1.3410452153 -10.4667953748 -3.2049855609 SOLV 71 0.0000000000 - 232 73 TIP3 OH2 -8.1051852153 -6.7232653748 -11.6091055609 SOLV 72 0.0000000000 - 233 73 TIP3 H1 -8.6476752153 -7.1028853748 -12.3003455609 SOLV 72 0.0000000000 - 234 73 TIP3 H2 -7.2716952153 -6.5287953748 -12.0376955609 SOLV 72 0.0000000000 - 235 74 TIP3 OH2 2.4319747847 5.3597946252 3.8820044391 SOLV 73 0.0000000000 - 236 74 TIP3 H1 2.6318447847 5.7839846252 3.0475344391 SOLV 73 0.0000000000 - 237 74 TIP3 H2 3.0873447847 5.7036146252 4.4890444391 SOLV 73 0.0000000000 - 238 75 TIP3 OH2 -9.9700452153 -2.1660753748 3.4900544391 SOLV 74 0.0000000000 - 239 75 TIP3 H1 -9.2378052153 -1.9114853748 4.0515044391 SOLV 74 0.0000000000 - 240 75 TIP3 H2 -10.7501752153 -1.9615353748 4.0055944391 SOLV 74 0.0000000000 - 241 76 TIP3 OH2 -3.9407552153 -6.7590753748 -3.7719755609 SOLV 75 0.0000000000 - 242 76 TIP3 H1 -3.3764152153 -7.3054153748 -4.3190155609 SOLV 75 0.0000000000 - 243 76 TIP3 H2 -4.0884152153 -7.2808853748 -2.9832155609 SOLV 75 0.0000000000 - 244 77 TIP3 OH2 -8.9387852153 -10.6224653748 -7.3534955609 SOLV 76 0.0000000000 - 245 77 TIP3 H1 -9.2558352153 -11.5249353748 -7.3889555609 SOLV 76 0.0000000000 - 246 77 TIP3 H2 -8.1573752153 -10.6207253748 -7.9063355609 SOLV 76 0.0000000000 - 247 78 TIP3 OH2 -5.3141652153 -8.3704653748 -1.3579355609 SOLV 77 0.0000000000 - 248 78 TIP3 H1 -6.1496352153 -7.9165153748 -1.2476955609 SOLV 77 0.0000000000 - 249 78 TIP3 H2 -4.7901052153 -8.0946153748 -0.6059455609 SOLV 77 0.0000000000 - 250 79 TIP3 OH2 -4.7699052153 -2.1576953748 -9.6732955609 SOLV 78 0.0000000000 - 251 79 TIP3 H1 -5.5148052153 -2.6651653748 -9.9955055609 SOLV 78 0.0000000000 - 252 79 TIP3 H2 -4.9041852153 -2.1088953748 -8.7268155609 SOLV 78 0.0000000000 - 253 80 TIP3 OH2 -0.8722252153 -9.3437053748 -11.4740355609 SOLV 79 0.0000000000 - 254 80 TIP3 H1 -1.8108052153 -9.2321453748 -11.6251555609 SOLV 79 0.0000000000 - 255 80 TIP3 H2 -0.5750152153 -8.4870153748 -11.1674655609 SOLV 79 0.0000000000 - 256 81 TIP3 OH2 -0.1538752153 -7.4764353748 -9.8132955609 SOLV 80 0.0000000000 - 257 81 TIP3 H1 0.7380247847 -7.6139353748 -9.4941755609 SOLV 80 0.0000000000 - 258 81 TIP3 H2 -0.0975152153 -6.6858253748 -10.3499455609 SOLV 80 0.0000000000 - 259 82 TIP3 OH2 -9.6450752153 -2.8626953748 -3.9035055609 SOLV 81 0.0000000000 - 260 82 TIP3 H1 -8.9003552153 -2.8651253748 -4.5048555609 SOLV 81 0.0000000000 - 261 82 TIP3 H2 -9.5674152153 -3.6863153748 -3.4219955609 SOLV 81 0.0000000000 - 262 83 TIP3 OH2 -2.6444952153 -0.6992653748 -10.6478355609 SOLV 82 0.0000000000 - 263 83 TIP3 H1 -2.9396552153 0.1275246252 -10.2663555609 SOLV 82 0.0000000000 - 264 83 TIP3 H2 -3.3474952153 -1.3185753748 -10.4516955609 SOLV 82 0.0000000000 - 265 84 TIP3 OH2 -12.6371052153 -4.4020053748 1.4113444391 SOLV 83 0.0000000000 - 266 84 TIP3 H1 -12.4142452153 -4.8200453748 2.2430944391 SOLV 83 0.0000000000 - 267 84 TIP3 H2 -13.2390952153 -5.0145053748 0.9886244391 SOLV 83 0.0000000000 - 268 85 TIP3 OH2 -5.6206152153 -4.8850153748 3.6243144391 SOLV 84 0.0000000000 - 269 85 TIP3 H1 -5.9165352153 -5.0507153748 2.7292244391 SOLV 84 0.0000000000 - 270 85 TIP3 H2 -4.6890952153 -5.1049853748 3.6137044391 SOLV 84 0.0000000000 - 271 86 TIP3 OH2 4.7309947847 -7.2670253748 -10.1186255609 SOLV 85 0.0000000000 - 272 86 TIP3 H1 4.1766247847 -7.6632253748 -10.7908755609 SOLV 85 0.0000000000 - 273 86 TIP3 H2 4.8313547847 -6.3565053748 -10.3962955609 SOLV 85 0.0000000000 - 274 87 TIP3 OH2 4.6941947847 -1.4668553748 2.7185244391 SOLV 86 0.0000000000 - 275 87 TIP3 H1 3.8430447847 -1.2284753748 2.3511644391 SOLV 86 0.0000000000 - 276 87 TIP3 H2 5.2845347847 -1.4835353748 1.9652344391 SOLV 86 0.0000000000 - 277 88 TIP3 OH2 3.0261647847 1.5190146252 -9.6534155609 SOLV 87 0.0000000000 - 278 88 TIP3 H1 2.6532747847 0.6933946252 -9.3443555609 SOLV 87 0.0000000000 - 279 88 TIP3 H2 3.3035147847 1.3359546252 -10.5510755609 SOLV 87 0.0000000000 - 280 89 TIP3 OH2 0.1865547847 -3.6730353748 -2.6322255609 SOLV 88 0.0000000000 - 281 89 TIP3 H1 -0.7417552153 -3.9048453748 -2.6592955609 SOLV 88 0.0000000000 - 282 89 TIP3 H2 0.6376647847 -4.4500553748 -2.9623455609 SOLV 88 0.0000000000 - 283 90 TIP3 OH2 -7.2701352153 0.6551246252 -6.4993555609 SOLV 89 0.0000000000 - 284 90 TIP3 H1 -6.7429152153 1.4285646252 -6.6994755609 SOLV 89 0.0000000000 - 285 90 TIP3 H2 -8.1502852153 0.8800446252 -6.8009555609 SOLV 89 0.0000000000 - 286 91 TIP3 OH2 -11.5153652153 -4.4824653748 -11.9121155609 SOLV 90 0.0000000000 - 287 91 TIP3 H1 -10.8993752153 -3.8557453748 -11.5326355609 SOLV 90 0.0000000000 - 288 91 TIP3 H2 -12.3771052153 -4.1664853748 -11.6404655609 SOLV 90 0.0000000000 - 289 92 TIP3 OH2 -5.8429052153 -1.6818853748 -6.9229255609 SOLV 91 0.0000000000 - 290 92 TIP3 H1 -6.0839052153 -0.7564453748 -6.8813955609 SOLV 91 0.0000000000 - 291 92 TIP3 H2 -6.5835452153 -2.1407553748 -6.5265355609 SOLV 91 0.0000000000 - 292 93 TIP3 OH2 -5.3282452153 2.4674746252 -0.6078155609 SOLV 92 0.0000000000 - 293 93 TIP3 H1 -4.9657752153 3.3220346252 -0.8413755609 SOLV 92 0.0000000000 - 294 93 TIP3 H2 -4.7967252153 2.1756346252 0.1328144391 SOLV 92 0.0000000000 - 295 94 TIP3 OH2 -7.1598252153 3.3398746252 -7.3777055609 SOLV 93 0.0000000000 - 296 94 TIP3 H1 -8.1097752153 3.4456146252 -7.3263755609 SOLV 93 0.0000000000 - 297 94 TIP3 H2 -6.8080152153 4.1606146252 -7.0329555609 SOLV 93 0.0000000000 - 298 95 TIP3 OH2 0.4187247847 -0.5044053748 -11.8333555609 SOLV 94 0.0000000000 - 299 95 TIP3 H1 0.7720347847 -0.8844253748 -11.0290055609 SOLV 94 0.0000000000 - 300 95 TIP3 H2 -0.5299252153 -0.5979253748 -11.7464255609 SOLV 94 0.0000000000 - 301 96 TIP3 OH2 4.9221647847 3.9748446252 -11.6323355609 SOLV 95 0.0000000000 - 302 96 TIP3 H1 5.6659547847 4.5608946252 -11.7721755609 SOLV 95 0.0000000000 - 303 96 TIP3 H2 4.2279747847 4.5434246252 -11.2990955609 SOLV 95 0.0000000000 - 304 97 TIP3 OH2 -11.0031552153 -9.6487353748 0.9694844391 SOLV 96 0.0000000000 - 305 97 TIP3 H1 -11.8959252153 -9.3101953748 0.9018844391 SOLV 96 0.0000000000 - 306 97 TIP3 H2 -11.1018752153 -10.5041253748 1.3875644391 SOLV 96 0.0000000000 - 307 98 TIP3 OH2 1.2846547847 -1.8322053748 -9.6065655609 SOLV 97 0.0000000000 - 308 98 TIP3 H1 1.0074147847 -2.5602753748 -9.0504555609 SOLV 97 0.0000000000 - 309 98 TIP3 H2 2.2119547847 -1.7130053748 -9.4013055609 SOLV 97 0.0000000000 - 310 99 TIP3 OH2 -11.3519552153 2.1557046252 -0.5955755609 SOLV 98 0.0000000000 - 311 99 TIP3 H1 -11.1349252153 1.2239446252 -0.6266055609 SOLV 98 0.0000000000 - 312 99 TIP3 H2 -11.1056052153 2.4302046252 0.2877044391 SOLV 98 0.0000000000 - 313 100 TIP3 OH2 -5.4904952153 0.6072046252 -13.3863555609 SOLV 99 0.0000000000 - 314 100 TIP3 H1 -5.2515152153 -0.1409853748 -13.9334655609 SOLV 99 0.0000000000 - 315 100 TIP3 H2 -5.7593652153 0.2193746252 -12.5535755609 SOLV 99 0.0000000000 - 316 101 TIP3 OH2 -6.5534352153 0.1775846252 -10.9300955609 SOLV 100 0.0000000000 - 317 101 TIP3 H1 -6.4066352153 -0.3424353748 -10.1400055609 SOLV 100 0.0000000000 - 318 101 TIP3 H2 -6.5562652153 1.0843446252 -10.6235055609 SOLV 100 0.0000000000 - 319 102 TIP3 OH2 -10.1003252153 -2.5700853748 -10.4195555609 SOLV 101 0.0000000000 - 320 102 TIP3 H1 -10.7863952153 -2.2178353748 -9.8525855609 SOLV 101 0.0000000000 - 321 102 TIP3 H2 -9.5775352153 -1.8071253748 -10.6661255609 SOLV 101 0.0000000000 - 322 103 TIP3 OH2 -2.2688152153 -9.9077053748 -0.1406555609 SOLV 102 0.0000000000 - 323 103 TIP3 H1 -1.5700252153 -9.8338353748 0.5093144391 SOLV 102 0.0000000000 - 324 103 TIP3 H2 -2.6496752153 -10.7722053748 0.0136344391 SOLV 102 0.0000000000 - 325 104 TIP3 OH2 -1.4843252153 -10.2555353748 -9.0434255609 SOLV 103 0.0000000000 - 326 104 TIP3 H1 -1.2644952153 -9.7839953748 -9.8468855609 SOLV 103 0.0000000000 - 327 104 TIP3 H2 -0.9259252153 -9.8612753748 -8.3733655609 SOLV 103 0.0000000000 - 328 105 TIP3 OH2 -3.8157152153 1.8749446252 -10.1806755609 SOLV 104 0.0000000000 - 329 105 TIP3 H1 -4.6321052153 2.3719146252 -10.1282455609 SOLV 104 0.0000000000 - 330 105 TIP3 H2 -3.2860852153 2.3502946252 -10.8207955609 SOLV 104 0.0000000000 - 331 106 TIP3 OH2 -4.2843352153 -8.5276553748 -8.2085855609 SOLV 105 0.0000000000 - 332 106 TIP3 H1 -3.4720752153 -8.0233353748 -8.1624155609 SOLV 105 0.0000000000 - 333 106 TIP3 H2 -4.5290352153 -8.6726853748 -7.2946255609 SOLV 105 0.0000000000 - 334 107 TIP3 OH2 -3.7486952153 -7.5413853748 0.9760744391 SOLV 106 0.0000000000 - 335 107 TIP3 H1 -3.6296652153 -6.9678453748 1.7331144391 SOLV 106 0.0000000000 - 336 107 TIP3 H2 -3.0932352153 -8.2294453748 1.0908544391 SOLV 106 0.0000000000 - 337 108 TIP3 OH2 -3.4006652153 -11.4463553748 -7.2704755609 SOLV 107 0.0000000000 - 338 108 TIP3 H1 -3.7473152153 -10.8292953748 -6.6260455609 SOLV 107 0.0000000000 - 339 108 TIP3 H2 -2.7419752153 -10.9457853748 -7.7519255609 SOLV 107 0.0000000000 - 340 109 TIP3 OH2 -6.4774052153 2.9186646252 -10.1989855609 SOLV 108 0.0000000000 - 341 109 TIP3 H1 -6.3165352153 3.7184146252 -10.6997255609 SOLV 108 0.0000000000 - 342 109 TIP3 H2 -6.6746252153 3.2252646252 -9.3139255609 SOLV 108 0.0000000000 - 343 110 TIP3 OH2 -7.7429652153 -10.3834153748 -10.5832255609 SOLV 109 0.0000000000 - 344 110 TIP3 H1 -7.8264852153 -9.4951053748 -10.2365855609 SOLV 109 0.0000000000 - 345 110 TIP3 H2 -6.8529352153 -10.6487453748 -10.3515455609 SOLV 109 0.0000000000 - 346 111 TIP3 OH2 2.4558847847 -9.6343553748 1.8110444391 SOLV 110 0.0000000000 - 347 111 TIP3 H1 1.5394647847 -9.3721853748 1.7234144391 SOLV 110 0.0000000000 - 348 111 TIP3 H2 2.7913847847 -9.6374553748 0.9145744391 SOLV 110 0.0000000000 - 349 112 TIP3 OH2 1.0579847847 -5.8842553748 -4.0932255609 SOLV 111 0.0000000000 - 350 112 TIP3 H1 0.2604247847 -6.2992353748 -4.4217255609 SOLV 111 0.0000000000 - 351 112 TIP3 H2 1.5030947847 -6.5748853748 -3.6021755609 SOLV 111 0.0000000000 - 352 113 TIP3 OH2 -9.4844352153 0.0438046252 -11.5227755609 SOLV 112 0.0000000000 - 353 113 TIP3 H1 -8.8922852153 0.7432846252 -11.2465355609 SOLV 112 0.0000000000 - 354 113 TIP3 H2 -9.0251352153 -0.3892453748 -12.2423155609 SOLV 112 0.0000000000 - 355 114 TIP3 OH2 -11.1685152153 -7.2918953748 -12.4068355609 SOLV 113 0.0000000000 - 356 114 TIP3 H1 -11.2132552153 -6.3525853748 -12.2281355609 SOLV 113 0.0000000000 - 357 114 TIP3 H2 -12.0561952153 -7.5274053748 -12.6766255609 SOLV 113 0.0000000000 - 358 115 TIP3 OH2 2.1444447847 3.3719946252 -2.4708755609 SOLV 114 0.0000000000 - 359 115 TIP3 H1 1.9888747847 4.0504346252 -3.1279455609 SOLV 114 0.0000000000 - 360 115 TIP3 H2 3.0770847847 3.4439246252 -2.2678155609 SOLV 114 0.0000000000 - 361 116 TIP3 OH2 -10.3603152153 -12.5102353748 -3.7337355609 SOLV 115 0.0000000000 - 362 116 TIP3 H1 -10.5893352153 -12.4509853748 -4.6612355609 SOLV 115 0.0000000000 - 363 116 TIP3 H2 -10.8029752153 -13.3016853748 -3.4273255609 SOLV 115 0.0000000000 - 364 117 TIP3 OH2 -11.4299852153 1.4304746252 -7.5731555609 SOLV 116 0.0000000000 - 365 117 TIP3 H1 -12.2621252153 1.9027446252 -7.5460155609 SOLV 116 0.0000000000 - 366 117 TIP3 H2 -10.8841552153 1.9402346252 -8.1718455609 SOLV 116 0.0000000000 - 367 118 TIP3 OH2 -12.1416152153 4.0428446252 3.7566444391 SOLV 117 0.0000000000 - 368 118 TIP3 H1 -11.6013952153 3.8262446252 4.5165644391 SOLV 117 0.0000000000 - 369 118 TIP3 H2 -12.6228152153 3.2374446252 3.5668944391 SOLV 117 0.0000000000 - 370 119 TIP3 OH2 -7.5442752153 2.9622846252 5.3770644391 SOLV 118 0.0000000000 - 371 119 TIP3 H1 -6.7765552153 2.5033646252 5.7179844391 SOLV 118 0.0000000000 - 372 119 TIP3 H2 -7.5656552153 2.7362646252 4.4471844391 SOLV 118 0.0000000000 - 373 120 TIP3 OH2 -3.4523152153 2.4703446252 -13.2477555609 SOLV 119 0.0000000000 - 374 120 TIP3 H1 -4.0962152153 1.8392046252 -12.9263855609 SOLV 119 0.0000000000 - 375 120 TIP3 H2 -2.6904852153 1.9391446252 -13.4794055609 SOLV 119 0.0000000000 - 376 121 TIP3 OH2 -0.9674052153 1.3423946252 4.1062144391 SOLV 120 0.0000000000 - 377 121 TIP3 H1 -1.3184552153 0.4856946252 4.3492544391 SOLV 120 0.0000000000 - 378 121 TIP3 H2 -0.2410852153 1.4850646252 4.7131144391 SOLV 120 0.0000000000 - 379 122 TIP3 OH2 1.1519747847 2.2873346252 -13.0139555609 SOLV 121 0.0000000000 - 380 122 TIP3 H1 1.4350147847 1.4928546252 -12.5612655609 SOLV 121 0.0000000000 - 381 122 TIP3 H2 1.8917647847 2.5204346252 -13.5748455609 SOLV 121 0.0000000000 - 382 123 TIP3 OH2 -12.2346652153 -2.1467453748 4.7110744391 SOLV 122 0.0000000000 - 383 123 TIP3 H1 -12.0906152153 -3.0486753748 4.4247444391 SOLV 122 0.0000000000 - 384 123 TIP3 H2 -13.0069252153 -1.8605353748 4.2233044391 SOLV 122 0.0000000000 - 385 124 TIP3 OH2 -7.8932952153 -1.8031753748 -13.1564655609 SOLV 123 0.0000000000 - 386 124 TIP3 H1 -7.8288852153 -2.5972153748 -12.6258255609 SOLV 123 0.0000000000 - 387 124 TIP3 H2 -7.2403752153 -1.9218953748 -13.8462655609 SOLV 123 0.0000000000 - 388 125 TIP3 OH2 -5.5790552153 -2.1769353748 4.1437144391 SOLV 124 0.0000000000 - 389 125 TIP3 H1 -5.9076752153 -1.9061253748 3.2864544391 SOLV 124 0.0000000000 - 390 125 TIP3 H2 -5.4272352153 -3.1179553748 4.0562144391 SOLV 124 0.0000000000 - 391 126 TIP3 OH2 -2.5409552153 -0.7560053748 -13.4206655609 SOLV 125 0.0000000000 - 392 126 TIP3 H1 -2.8095452153 -0.5757953748 -12.5197755609 SOLV 125 0.0000000000 - 393 126 TIP3 H2 -2.7473952153 -1.6813853748 -13.5520855609 SOLV 125 0.0000000000 - 394 127 TIP3 OH2 -11.4020152153 -4.9464153748 4.1310044391 SOLV 126 0.0000000000 - 395 127 TIP3 H1 -10.9938952153 -5.8037553748 4.0100644391 SOLV 126 0.0000000000 - 396 127 TIP3 H2 -11.6622552153 -4.9322853748 5.0520344391 SOLV 126 0.0000000000 - 397 128 TIP3 OH2 -6.7439152153 -3.8305553748 -10.8506655609 SOLV 127 0.0000000000 - 398 128 TIP3 H1 -7.2037152153 -4.3147253748 -10.1648155609 SOLV 127 0.0000000000 - 399 128 TIP3 H2 -6.4890452153 -4.4990153748 -11.4866155609 SOLV 127 0.0000000000 - 400 129 TIP3 OH2 -7.4549852153 -5.9378453748 1.5052944391 SOLV 128 0.0000000000 - 401 129 TIP3 H1 -8.0733752153 -5.2631853748 1.7857644391 SOLV 128 0.0000000000 - 402 129 TIP3 H2 -7.1108652153 -5.6164553748 0.6719144391 SOLV 128 0.0000000000 - 403 130 TIP3 OH2 -5.6728752153 -5.5873753748 -12.5883455609 SOLV 129 0.0000000000 - 404 130 TIP3 H1 -5.8533752153 -5.7422553748 -13.5155155609 SOLV 129 0.0000000000 - 405 130 TIP3 H2 -4.7228252153 -5.4795053748 -12.5435555609 SOLV 129 0.0000000000 - 406 131 TIP3 OH2 -2.4351652153 -3.4663153748 4.7827744391 SOLV 130 0.0000000000 - 407 131 TIP3 H1 -1.4820452153 -3.3824053748 4.7553744391 SOLV 130 0.0000000000 - 408 131 TIP3 H2 -2.5957052153 -4.1781353748 5.4022644391 SOLV 130 0.0000000000 - 409 132 TIP3 OH2 -7.1156152153 -8.5827653748 2.5876044391 SOLV 131 0.0000000000 - 410 132 TIP3 H1 -6.9655252153 -9.3116353748 1.9855744391 SOLV 131 0.0000000000 - 411 132 TIP3 H2 -7.1133752153 -7.8055953748 2.0288244391 SOLV 131 0.0000000000 - 412 133 TIP3 OH2 -6.7030452153 -10.2131853748 0.0803444391 SOLV 132 0.0000000000 - 413 133 TIP3 H1 -6.1672952153 -9.7615153748 -0.5717255609 SOLV 132 0.0000000000 - 414 133 TIP3 H2 -7.5550852153 -10.3212053748 -0.3422455609 SOLV 132 0.0000000000 - 415 134 TIP3 OH2 -5.1212052153 -4.7735653748 0.3198644391 SOLV 133 0.0000000000 - 416 134 TIP3 H1 -4.3707252153 -4.9298153748 -0.2533555609 SOLV 133 0.0000000000 - 417 134 TIP3 H2 -5.4603752153 -3.9219053748 0.0444144391 SOLV 133 0.0000000000 - 418 135 TIP3 OH2 -0.7055852153 -6.9583853748 5.3483944391 SOLV 134 0.0000000000 - 419 135 TIP3 H1 -0.5134552153 -7.8894453748 5.2368444391 SOLV 134 0.0000000000 - 420 135 TIP3 H2 0.1520447847 -6.5334353748 5.3379344391 SOLV 134 0.0000000000 - 421 136 TIP3 OH2 0.6111347847 -4.1698653748 3.4256644391 SOLV 135 0.0000000000 - 422 136 TIP3 H1 0.3296347847 -3.4604053748 2.8480444391 SOLV 135 0.0000000000 - 423 136 TIP3 H2 1.5535647847 -4.2425653748 3.2747844391 SOLV 135 0.0000000000 - 424 137 TIP3 OH2 -8.6369852153 -7.3844153748 4.4991644391 SOLV 136 0.0000000000 - 425 137 TIP3 H1 -9.4040852153 -7.9169353748 4.2889244391 SOLV 136 0.0000000000 - 426 137 TIP3 H2 -7.9580852153 -7.6943753748 3.8997944391 SOLV 136 0.0000000000 - 427 138 TIP3 OH2 -5.8974952153 -12.7566153748 0.5117044391 SOLV 137 0.0000000000 - 428 138 TIP3 H1 -5.9955352153 -11.8102953748 0.4063244391 SOLV 137 0.0000000000 - 429 138 TIP3 H2 -6.6398752153 -13.1292353748 0.0360544391 SOLV 137 0.0000000000 - 430 139 TIP3 OH2 -4.6334452153 -8.4350753748 4.0755444391 SOLV 138 0.0000000000 - 431 139 TIP3 H1 -4.8689052153 -8.6544053748 4.9770344391 SOLV 138 0.0000000000 - 432 139 TIP3 H2 -5.4167552153 -8.6419553748 3.5657944391 SOLV 138 0.0000000000 - 433 140 TIP3 OH2 -1.9177852153 -9.3077253748 3.1508944391 SOLV 139 0.0000000000 - 434 140 TIP3 H1 -2.8652452153 -9.2757553748 3.2832244391 SOLV 139 0.0000000000 - 435 140 TIP3 H2 -1.6051152153 -9.9330153748 3.8047144391 SOLV 139 0.0000000000 - 436 141 TIP3 OH2 -0.2836352153 -10.6736153748 5.1560844391 SOLV 140 0.0000000000 - 437 141 TIP3 H1 -0.3804552153 -11.6258853748 5.1502744391 SOLV 140 0.0000000000 - 438 141 TIP3 H2 -0.6053252153 -10.4049353748 6.0166344391 SOLV 140 0.0000000000 - 439 142 TIP3 OH2 -10.4567052153 -9.4640353748 4.2036344391 SOLV 141 0.0000000000 - 440 142 TIP3 H1 -10.2449652153 -10.1704253748 3.5933844391 SOLV 141 0.0000000000 - 441 142 TIP3 H2 -10.5679552153 -9.9014353748 5.0477544391 SOLV 141 0.0000000000 - 442 143 TIP3 OH2 -5.3219352153 -11.7800353748 5.2366144391 SOLV 142 0.0000000000 - 443 143 TIP3 H1 -5.4537152153 -12.2556553748 4.4164644391 SOLV 142 0.0000000000 - 444 143 TIP3 H2 -5.9211952153 -11.0356753748 5.1813244391 SOLV 142 0.0000000000 - 445 144 TIP3 OH2 -5.7757052153 5.1029946252 -11.5869855609 SOLV 143 0.0000000000 - 446 144 TIP3 H1 -4.8426352153 5.2608646252 -11.4431455609 SOLV 143 0.0000000000 - 447 144 TIP3 H2 -6.0398252153 5.7782946252 -12.2118355609 SOLV 143 0.0000000000 - 448 145 TIP3 OH2 -12.2072152153 -0.2606253748 -12.1041755609 SOLV 144 0.0000000000 - 449 145 TIP3 H1 -11.2932952153 -0.1817353748 -11.8307855609 SOLV 144 0.0000000000 - 450 145 TIP3 H2 -12.1999052153 -0.9476653748 -12.7706155609 SOLV 144 0.0000000000 - 451 146 TIP3 OH2 -12.6882352153 3.2129246252 -5.2221655609 SOLV 145 0.0000000000 - 452 146 TIP3 H1 -13.0225552153 2.3326546252 -5.0501455609 SOLV 145 0.0000000000 - 453 146 TIP3 H2 -12.4659952153 3.5584246252 -4.3576055609 SOLV 145 0.0000000000 - 454 147 TIP3 OH2 4.8602447847 4.0225646252 -2.2416855609 SOLV 146 0.0000000000 - 455 147 TIP3 H1 4.8389147847 4.2074046252 -1.3027455609 SOLV 146 0.0000000000 - 456 147 TIP3 H2 5.5508647847 4.5909646252 -2.5825455609 SOLV 146 0.0000000000 - 457 148 TIP3 OH2 4.4235347847 3.5896746252 0.6802244391 SOLV 147 0.0000000000 - 458 148 TIP3 H1 3.9364047847 2.8540846252 0.3089644391 SOLV 147 0.0000000000 - 459 148 TIP3 H2 4.9728047847 3.1960646252 1.3581644391 SOLV 147 0.0000000000 - 460 149 TIP3 OH2 2.8742647847 -0.6205153748 5.3182544391 SOLV 148 0.0000000000 - 461 149 TIP3 H1 2.0083747847 -0.7255453748 5.7124844391 SOLV 148 0.0000000000 - 462 149 TIP3 H2 3.2508547847 0.1378146252 5.7647244391 SOLV 148 0.0000000000 - 463 150 TIP3 OH2 4.1752347847 -2.3641453748 -9.1674955609 SOLV 149 0.0000000000 - 464 150 TIP3 H1 5.0253747847 -1.9430553748 -9.0403355609 SOLV 149 0.0000000000 - 465 150 TIP3 H2 4.1807447847 -3.1041353748 -8.5603555609 SOLV 149 0.0000000000 - 466 151 TIP3 OH2 4.5697947847 -4.3104053748 -7.3439255609 SOLV 150 0.0000000000 - 467 151 TIP3 H1 3.8432547847 -4.7901453748 -6.9461655609 SOLV 150 0.0000000000 - 468 151 TIP3 H2 5.1511247847 -4.1049353748 -6.6117655609 SOLV 150 0.0000000000 - 469 152 TIP3 OH2 4.3289147847 -1.5256553748 -2.3961655609 SOLV 151 0.0000000000 - 470 152 TIP3 H1 5.1623347847 -1.9036553748 -2.6768055609 SOLV 151 0.0000000000 - 471 152 TIP3 H2 4.4409447847 -0.5825353748 -2.5152555609 SOLV 151 0.0000000000 - 472 153 TIP3 OH2 4.8381047847 -4.4095553748 -10.9527955609 SOLV 152 0.0000000000 - 473 153 TIP3 H1 4.3162147847 -4.0531453748 -11.6717055609 SOLV 152 0.0000000000 - 474 153 TIP3 H2 4.8050247847 -3.7347753748 -10.2747055609 SOLV 152 0.0000000000 - 475 154 TIP3 OH2 3.1870047847 -7.1699953748 -12.4020855609 SOLV 153 0.0000000000 - 476 154 TIP3 H1 3.2834447847 -6.5032953748 -13.0821155609 SOLV 153 0.0000000000 - 477 154 TIP3 H2 3.0469647847 -7.9853653748 -12.8835355609 SOLV 153 0.0000000000 - 478 155 TIP3 OH2 2.3564747847 -5.7897553748 -6.7810555609 SOLV 154 0.0000000000 - 479 155 TIP3 H1 2.2063547847 -6.7348953748 -6.8012755609 SOLV 154 0.0000000000 - 480 155 TIP3 H2 2.0029247847 -5.5086153748 -5.9371455609 SOLV 154 0.0000000000 - 481 156 TIP3 OH2 -12.6082852153 -3.7115353748 -2.7706755609 SOLV 155 0.0000000000 - 482 156 TIP3 H1 -12.4239952153 -3.7933653748 -3.7063855609 SOLV 155 0.0000000000 - 483 156 TIP3 H2 -11.7589952153 -3.8358353748 -2.3470355609 SOLV 155 0.0000000000 - 484 157 TIP3 OH2 3.2127647847 -3.8194253748 2.8577744391 SOLV 156 0.0000000000 - 485 157 TIP3 H1 3.7954947847 -4.5541953748 3.0494944391 SOLV 156 0.0000000000 - 486 157 TIP3 H2 3.7766947847 -3.0473953748 2.9043544391 SOLV 156 0.0000000000 - 487 158 TIP3 OH2 4.7094747847 -5.9168453748 3.5423144391 SOLV 157 0.0000000000 - 488 158 TIP3 H1 3.8461447847 -6.2956353748 3.3767844391 SOLV 157 0.0000000000 - 489 158 TIP3 H2 5.3138447847 -6.6553653748 3.4678944391 SOLV 157 0.0000000000 - 490 159 TIP3 OH2 2.4343847847 -9.7620153748 -13.2845355609 SOLV 158 0.0000000000 - 491 159 TIP3 H1 3.0449647847 -10.1333353748 -12.6477155609 SOLV 158 0.0000000000 - 492 159 TIP3 H2 1.5975347847 -10.1833253748 -13.0885355609 SOLV 158 0.0000000000 - 493 160 TIP3 OH2 2.0669547847 -8.2071753748 -8.3185455609 SOLV 159 0.0000000000 - 494 160 TIP3 H1 2.3466647847 -9.1141353748 -8.1943755609 SOLV 159 0.0000000000 - 495 160 TIP3 H2 2.8261247847 -7.7730253748 -8.7076255609 SOLV 159 0.0000000000 - 496 161 TIP3 OH2 2.6787847847 -7.6254353748 -2.8826555609 SOLV 160 0.0000000000 - 497 161 TIP3 H1 3.6115847847 -7.4134453748 -2.9170555609 SOLV 160 0.0000000000 - 498 161 TIP3 H2 2.4435347847 -7.5242253748 -1.9603555609 SOLV 160 0.0000000000 - 499 162 TIP3 OH2 2.7079747847 -6.8889053748 -0.1067155609 SOLV 161 0.0000000000 - 500 162 TIP3 H1 1.8651047847 -6.6208653748 0.2592644391 SOLV 161 0.0000000000 - 501 162 TIP3 H2 3.1504047847 -6.0667153748 -0.3176055609 SOLV 161 0.0000000000 - 502 163 TIP3 OH2 -13.0108052153 -8.4410353748 3.3702044391 SOLV 162 0.0000000000 - 503 163 TIP3 H1 -12.0913152153 -8.5632053748 3.6065144391 SOLV 162 0.0000000000 - 504 163 TIP3 H2 -13.4603552153 -9.1910653748 3.7595544391 SOLV 162 0.0000000000 - 505 164 TIP3 OH2 4.9911347847 -12.9088853748 5.2467844391 SOLV 163 0.0000000000 - 506 164 TIP3 H1 5.3408347847 -13.5625353748 4.6412544391 SOLV 163 0.0000000000 - 507 164 TIP3 H2 5.1380847847 -12.0714753748 4.8070444391 SOLV 163 0.0000000000 - 508 165 TIP3 OH2 2.6804347847 -10.9442453748 -8.2703455609 SOLV 164 0.0000000000 - 509 165 TIP3 H1 2.8629347847 -11.3930953748 -7.4448455609 SOLV 164 0.0000000000 - 510 165 TIP3 H2 2.0807247847 -11.5288053748 -8.7338855609 SOLV 164 0.0000000000 - 511 166 TIP3 OH2 -11.7895552153 -10.1288753748 -3.7385055609 SOLV 165 0.0000000000 - 512 166 TIP3 H1 -11.3443952153 -10.9206253748 -3.4365355609 SOLV 165 0.0000000000 - 513 166 TIP3 H2 -11.3232552153 -9.4123553748 -3.3079455609 SOLV 165 0.0000000000 - 514 167 TIP3 OH2 -13.4855252153 -7.1295753748 -2.6694855609 SOLV 166 0.0000000000 - 515 167 TIP3 H1 -12.9935452153 -7.3505253748 -3.4602855609 SOLV 166 0.0000000000 - 516 167 TIP3 H2 -13.1234352153 -6.2892353748 -2.3885355609 SOLV 166 0.0000000000 - 517 168 TIP3 OH2 4.5108547847 -10.7994253748 3.5959144391 SOLV 167 0.0000000000 - 518 168 TIP3 H1 3.5934247847 -10.5287153748 3.5602644391 SOLV 167 0.0000000000 - 519 168 TIP3 H2 4.6337947847 -11.3345853748 2.8118844391 SOLV 167 0.0000000000 - 520 169 TIP3 OH2 4.5470547847 -10.8764353748 -11.7423155609 SOLV 168 0.0000000000 - 521 169 TIP3 H1 4.9593147847 -11.5978653748 -12.2175155609 SOLV 168 0.0000000000 - 522 169 TIP3 H2 5.2287047847 -10.2069753748 -11.6838855609 SOLV 168 0.0000000000 - 523 170 TIP3 OH2 -13.1718752153 -10.8716653748 -8.6152455609 SOLV 169 0.0000000000 - 524 170 TIP3 H1 -14.0970352153 -10.6630053748 -8.7446955609 SOLV 169 0.0000000000 - 525 170 TIP3 H2 -12.7178852153 -10.3875853748 -9.3050155609 SOLV 169 0.0000000000 - 526 171 TIP3 OH2 1.5988447847 4.1125046252 -6.6695055609 SOLV 170 0.0000000000 - 527 171 TIP3 H1 2.2511347847 3.7647146252 -7.2775955609 SOLV 170 0.0000000000 - 528 171 TIP3 H2 2.1092247847 4.6008246252 -6.0235355609 SOLV 170 0.0000000000 - 529 172 TIP3 OH2 -11.0164052153 1.0416446252 3.8735844391 SOLV 171 0.0000000000 - 530 172 TIP3 H1 -11.8371552153 1.2162946252 3.4130544391 SOLV 171 0.0000000000 - 531 172 TIP3 H2 -11.2686252153 0.9681146252 4.7940244391 SOLV 171 0.0000000000 - 532 173 TIP3 OH2 -8.0621152153 2.0157646252 0.1319844391 SOLV 172 0.0000000000 - 533 173 TIP3 H1 -8.4870052153 2.8256146252 -0.1505555609 SOLV 172 0.0000000000 - 534 173 TIP3 H2 -7.1578352153 2.1011746252 -0.1700355609 SOLV 172 0.0000000000 - 535 174 TIP3 OH2 -3.7509752153 3.4147646252 3.0913544391 SOLV 173 0.0000000000 - 536 174 TIP3 H1 -3.5662252153 3.0813746252 3.9693844391 SOLV 173 0.0000000000 - 537 174 TIP3 H2 -2.9045252153 3.7246246252 2.7692744391 SOLV 173 0.0000000000 - 538 175 TIP3 OH2 -1.4059352153 4.7006546252 2.3354944391 SOLV 174 0.0000000000 - 539 175 TIP3 H1 -0.7290452153 4.0678846252 2.0954144391 SOLV 174 0.0000000000 - 540 175 TIP3 H2 -1.0840552153 5.1017046252 3.1428244391 SOLV 174 0.0000000000 - 541 176 TIP3 OH2 3.5114447847 -12.7097953748 1.4149944391 SOLV 175 0.0000000000 - 542 176 TIP3 H1 2.6987947847 -12.3847653748 1.0274644391 SOLV 175 0.0000000000 - 543 176 TIP3 H2 3.7442947847 -13.4699453748 0.8819044391 SOLV 175 0.0000000000 - 544 177 TIP3 OH2 -10.6604452153 5.2721546252 0.1795144391 SOLV 176 0.0000000000 - 545 177 TIP3 H1 -11.3808052153 5.7122546252 -0.2717155609 SOLV 176 0.0000000000 - 546 177 TIP3 H2 -11.0260452153 5.0216246252 1.0279144391 SOLV 176 0.0000000000 - 547 178 TIP3 OH2 -8.1931852153 4.8725446252 -0.7907655609 SOLV 177 0.0000000000 - 548 178 TIP3 H1 -9.0579652153 4.9443946252 -0.3867555609 SOLV 177 0.0000000000 - 549 178 TIP3 H2 -8.2482852153 5.4192746252 -1.5745155609 SOLV 177 0.0000000000 - 550 179 TIP3 OH2 -3.4826252153 4.7604346252 -1.6151655609 SOLV 178 0.0000000000 - 551 179 TIP3 H1 -3.9392252153 5.2894046252 -2.2693255609 SOLV 178 0.0000000000 - 552 179 TIP3 H2 -3.3198252153 5.3635746252 -0.8899355609 SOLV 178 0.0000000000 - 553 180 TIP3 OH2 1.4491947847 5.2083046252 -0.3753555609 SOLV 179 0.0000000000 - 554 180 TIP3 H1 1.2673947847 6.1241946252 -0.5858655609 SOLV 179 0.0000000000 - 555 180 TIP3 H2 1.6259747847 4.7980146252 -1.2218955609 SOLV 179 0.0000000000 - 556 181 TIP3 OH2 -11.2456352153 3.8954046252 -2.9103055609 SOLV 180 0.0000000000 - 557 181 TIP3 H1 -11.2640352153 3.4699146252 -2.0530755609 SOLV 180 0.0000000000 - 558 181 TIP3 H2 -10.4408452153 3.5769046252 -3.3190855609 SOLV 180 0.0000000000 - 559 182 TIP3 OH2 -9.1043252153 2.6052746252 -4.2553155609 SOLV 181 0.0000000000 - 560 182 TIP3 H1 -9.3232552153 1.6890146252 -4.0857155609 SOLV 181 0.0000000000 - 561 182 TIP3 H2 -8.2801052153 2.7453146252 -3.7891755609 SOLV 181 0.0000000000 - 562 183 TIP3 OH2 -6.5670752153 3.0752046252 -3.4065155609 SOLV 182 0.0000000000 - 563 183 TIP3 H1 -6.3545052153 2.1871046252 -3.6934255609 SOLV 182 0.0000000000 - 564 183 TIP3 H2 -6.5025652153 3.0409746252 -2.4521155609 SOLV 182 0.0000000000 - 565 184 TIP3 OH2 -3.0587052153 -11.2607353748 -4.2621855609 SOLV 183 0.0000000000 - 566 184 TIP3 H1 -3.7330252153 -11.8901753748 -4.0066055609 SOLV 183 0.0000000000 - 567 184 TIP3 H2 -2.4947852153 -11.7448453748 -4.8653955609 SOLV 183 0.0000000000 - 568 185 TIP3 OH2 2.0840147847 -13.1533353748 -4.1494755609 SOLV 184 0.0000000000 - 569 185 TIP3 H1 2.6877747847 -12.6057953748 -4.6513755609 SOLV 184 0.0000000000 - 570 185 TIP3 H2 1.2142147847 -12.8342953748 -4.3900655609 SOLV 184 0.0000000000 - 571 186 TIP3 OH2 3.8110547847 -12.0144653748 -5.8163855609 SOLV 185 0.0000000000 - 572 186 TIP3 H1 4.4228047847 -12.5288953748 -6.3430255609 SOLV 185 0.0000000000 - 573 186 TIP3 H2 4.1933947847 -11.1372553748 -5.7929455609 SOLV 185 0.0000000000 - 574 187 TIP3 OH2 -10.7319552153 -12.6267053748 -6.4401955609 SOLV 186 0.0000000000 - 575 187 TIP3 H1 -11.5089752153 -12.8612153748 -6.9476055609 SOLV 186 0.0000000000 - 576 187 TIP3 H2 -10.2015952153 -13.4234953748 -6.4313955609 SOLV 186 0.0000000000 - 577 188 TIP3 OH2 -11.8956152153 -12.8288953748 -10.6365855609 SOLV 187 0.0000000000 - 578 188 TIP3 H1 -11.4565452153 -12.2178453748 -11.2282355609 SOLV 187 0.0000000000 - 579 188 TIP3 H2 -12.5293752153 -12.2904853748 -10.1625855609 SOLV 187 0.0000000000 - 580 189 TIP3 OH2 -6.1526952153 -12.6999953748 -6.6268855609 SOLV 188 0.0000000000 - 581 189 TIP3 H1 -5.2783552153 -12.3115653748 -6.6564555609 SOLV 188 0.0000000000 - 582 189 TIP3 H2 -6.2886152153 -12.9152153748 -5.7041655609 SOLV 188 0.0000000000 - 583 190 TIP3 OH2 -0.5958552153 -12.6700153748 -4.9777155609 SOLV 189 0.0000000000 - 584 190 TIP3 H1 -0.5196952153 -12.5748553748 -5.9271155609 SOLV 189 0.0000000000 - 585 190 TIP3 H2 -0.8709352153 -13.5777253748 -4.8488055609 SOLV 189 0.0000000000 - 586 191 TIP3 OH2 0.7574047847 -12.6442353748 -9.2852155609 SOLV 190 0.0000000000 - 587 191 TIP3 H1 0.0545147847 -12.0293153748 -9.4950755609 SOLV 190 0.0000000000 - 588 191 TIP3 H2 0.3125447847 -13.4815653748 -9.1541255609 SOLV 190 0.0000000000 - 589 192 TIP3 OH2 -11.9946652153 3.1193246252 -9.7390755609 SOLV 191 0.0000000000 - 590 192 TIP3 H1 -12.6796752153 3.0812146252 -10.4065655609 SOLV 191 0.0000000000 - 591 192 TIP3 H2 -11.9909452153 4.0320846252 -9.4508655609 SOLV 191 0.0000000000 - 592 193 TIP3 OH2 -10.0347052153 -10.9127453748 -12.1941755609 SOLV 192 0.0000000000 - 593 193 TIP3 H1 -9.5433652153 -11.5425053748 -12.7216255609 SOLV 192 0.0000000000 - 594 193 TIP3 H2 -9.4110752153 -10.6168053748 -11.5310555609 SOLV 192 0.0000000000 - 595 194 TIP3 OH2 -5.0086952153 -10.6195953748 -9.7371255609 SOLV 193 0.0000000000 - 596 194 TIP3 H1 -4.8305652153 -11.2662753748 -9.0542655609 SOLV 193 0.0000000000 - 597 194 TIP3 H2 -5.0620752153 -9.7858253748 -9.2700155609 SOLV 193 0.0000000000 - 598 195 TIP3 OH2 -3.1303152153 4.3288146252 -11.3414555609 SOLV 194 0.0000000000 - 599 195 TIP3 H1 -2.2642952153 4.6955546252 -11.5196355609 SOLV 194 0.0000000000 - 600 195 TIP3 H2 -3.3770352153 3.8896146252 -12.1553755609 SOLV 194 0.0000000000 - 601 196 TIP3 OH2 3.5786447847 3.8918446252 -8.6623455609 SOLV 195 0.0000000000 - 602 196 TIP3 H1 3.3843547847 3.1440546252 -9.2273855609 SOLV 195 0.0000000000 - 603 196 TIP3 H2 3.5396547847 4.6498546252 -9.2455555609 SOLV 195 0.0000000000 - 604 197 TIP3 OH2 -10.7741552153 -12.1125153748 3.0774244391 SOLV 196 0.0000000000 - 605 197 TIP3 H1 -11.1403352153 -12.8782553748 3.5198944391 SOLV 196 0.0000000000 - 606 197 TIP3 H2 -9.8613052153 -12.0834953748 3.3639344391 SOLV 196 0.0000000000 - 607 198 TIP3 OH2 -8.8010752153 -12.7620753748 4.6131344391 SOLV 197 0.0000000000 - 608 198 TIP3 H1 -7.9027152153 -13.0360553748 4.4284744391 SOLV 197 0.0000000000 - 609 198 TIP3 H2 -9.1877652153 -13.5044753748 5.0773944391 SOLV 197 0.0000000000 - 610 199 TIP3 OH2 -10.1765452153 4.0394046252 -12.7138655609 SOLV 198 0.0000000000 - 611 199 TIP3 H1 -10.4440852153 4.3256946252 -11.8405555609 SOLV 198 0.0000000000 - 612 199 TIP3 H2 -9.4052852153 3.4933246252 -12.5616155609 SOLV 198 0.0000000000 - 613 200 TIP3 OH2 2.7962647847 2.6430846252 3.4878344391 SOLV 199 0.0000000000 - 614 200 TIP3 H1 2.0144547847 2.4568846252 2.9678944391 SOLV 199 0.0000000000 - 615 200 TIP3 H2 2.7242547847 3.5725146252 3.7050844391 SOLV 199 0.0000000000 - 616 201 TIP3 OH2 8.5039347847 -4.6011953748 -1.4696355609 SOLV 200 0.0000000000 - 617 201 TIP3 H1 8.5451447847 -5.2268653748 -0.7463955609 SOLV 200 0.0000000000 - 618 201 TIP3 H2 9.2067047847 -3.9773353748 -1.2875955609 SOLV 200 0.0000000000 - 619 202 TIP3 OH2 9.4272447847 -0.1513053748 -2.9347255609 SOLV 201 0.0000000000 - 620 202 TIP3 H1 9.0577647847 -0.9532553748 -3.3042955609 SOLV 201 0.0000000000 - 621 202 TIP3 H2 10.3683547847 -0.3198153748 -2.8883855609 SOLV 201 0.0000000000 - 622 203 TIP3 OH2 6.0372947847 -6.4910453748 -7.5418455609 SOLV 202 0.0000000000 - 623 203 TIP3 H1 5.5896347847 -5.6451753748 -7.5601955609 SOLV 202 0.0000000000 - 624 203 TIP3 H2 5.4764147847 -7.0706253748 -8.0573355609 SOLV 202 0.0000000000 - 625 204 TIP3 OH2 6.7479047847 -4.3290853748 -5.4160455609 SOLV 203 0.0000000000 - 626 204 TIP3 H1 6.9612547847 -5.0989253748 -4.8887455609 SOLV 203 0.0000000000 - 627 204 TIP3 H2 7.4856647847 -4.2394153748 -6.0192855609 SOLV 203 0.0000000000 - 628 205 TIP3 OH2 10.8204047847 -9.2873853748 -5.0565655609 SOLV 204 0.0000000000 - 629 205 TIP3 H1 10.8635147847 -8.4275353748 -5.4749355609 SOLV 204 0.0000000000 - 630 205 TIP3 H2 10.3628147847 -9.8399153748 -5.6902455609 SOLV 204 0.0000000000 - 631 206 TIP3 OH2 7.4405547847 -6.8908053748 -4.2944255609 SOLV 205 0.0000000000 - 632 206 TIP3 H1 8.0942147847 -7.4406353748 -3.8624155609 SOLV 205 0.0000000000 - 633 206 TIP3 H2 7.4644847847 -7.1649053748 -5.2112255609 SOLV 205 0.0000000000 - 634 207 TIP3 OH2 12.5970047847 -5.3406753748 -5.0792755609 SOLV 206 0.0000000000 - 635 207 TIP3 H1 13.2131047847 -5.8671353748 -4.5698755609 SOLV 206 0.0000000000 - 636 207 TIP3 H2 12.0108847847 -5.9808053748 -5.4829155609 SOLV 206 0.0000000000 - 637 208 TIP3 OH2 9.6305947847 -10.3695453748 -0.9824855609 SOLV 207 0.0000000000 - 638 208 TIP3 H1 9.4117647847 -9.8394853748 -1.7488855609 SOLV 207 0.0000000000 - 639 208 TIP3 H2 8.9626847847 -10.1429953748 -0.3353455609 SOLV 207 0.0000000000 - 640 209 TIP3 OH2 12.1997347847 -2.6939753748 -0.6951155609 SOLV 208 0.0000000000 - 641 209 TIP3 H1 11.4596447847 -2.0958253748 -0.5915955609 SOLV 208 0.0000000000 - 642 209 TIP3 H2 12.9136847847 -2.1400153748 -1.0107555609 SOLV 208 0.0000000000 - 643 210 TIP3 OH2 9.2243247847 -8.4773653748 -3.0302655609 SOLV 209 0.0000000000 - 644 210 TIP3 H1 9.8379547847 -7.8446053748 -2.6570255609 SOLV 209 0.0000000000 - 645 210 TIP3 H2 9.7363947847 -8.9498653748 -3.6865755609 SOLV 209 0.0000000000 - 646 211 TIP3 OH2 10.6071647847 -0.7296753748 0.0920344391 SOLV 210 0.0000000000 - 647 211 TIP3 H1 10.6019247847 0.1496746252 -0.2860355609 SOLV 210 0.0000000000 - 648 211 TIP3 H2 9.7535747847 -0.8132653748 0.5170244391 SOLV 210 0.0000000000 - 649 212 TIP3 OH2 6.7282547847 -1.0588853748 -9.1260355609 SOLV 211 0.0000000000 - 650 212 TIP3 H1 6.4563447847 -0.8297853748 -10.0147455609 SOLV 211 0.0000000000 - 651 212 TIP3 H2 6.7738247847 -0.2210053748 -8.6655055609 SOLV 211 0.0000000000 - 652 213 TIP3 OH2 10.9746947847 -3.3865253748 -6.1953255609 SOLV 212 0.0000000000 - 653 213 TIP3 H1 10.6442147847 -3.7571853748 -7.0136255609 SOLV 212 0.0000000000 - 654 213 TIP3 H2 11.5631047847 -4.0571253748 -5.8484955609 SOLV 212 0.0000000000 - 655 214 TIP3 OH2 12.3414447847 0.0415346252 -3.5141055609 SOLV 213 0.0000000000 - 656 214 TIP3 H1 12.2465747847 -0.5371553748 -4.2706455609 SOLV 213 0.0000000000 - 657 214 TIP3 H2 13.0708047847 -0.3298953748 -3.0178255609 SOLV 213 0.0000000000 - 658 215 TIP3 OH2 11.3412447847 -4.6179653748 -2.5618255609 SOLV 214 0.0000000000 - 659 215 TIP3 H1 11.9064947847 -4.4965453748 -3.3247055609 SOLV 214 0.0000000000 - 660 215 TIP3 H2 11.6601347847 -3.9804653748 -1.9229755609 SOLV 214 0.0000000000 - 661 216 TIP3 OH2 12.2213147847 -0.2186953748 2.1553644391 SOLV 215 0.0000000000 - 662 216 TIP3 H1 11.9100647847 0.5636246252 2.6106844391 SOLV 215 0.0000000000 - 663 216 TIP3 H2 11.5713347847 -0.3717853748 1.4695644391 SOLV 215 0.0000000000 - 664 217 TIP3 OH2 9.1413047847 -4.0205853748 1.3839344391 SOLV 216 0.0000000000 - 665 217 TIP3 H1 9.2116247847 -3.3699053748 2.0824344391 SOLV 216 0.0000000000 - 666 217 TIP3 H2 8.2505247847 -3.9178353748 1.0490244391 SOLV 216 0.0000000000 - 667 218 TIP3 OH2 10.4609047847 1.8528046252 2.9187444391 SOLV 217 0.0000000000 - 668 218 TIP3 H1 10.4684347847 1.7167746252 1.9712944391 SOLV 217 0.0000000000 - 669 218 TIP3 H2 9.5449447847 1.7356146252 3.1707444391 SOLV 217 0.0000000000 - 670 219 TIP3 OH2 9.9649647847 -4.3170953748 -8.6060455609 SOLV 218 0.0000000000 - 671 219 TIP3 H1 9.6730947847 -3.5489253748 -9.0969155609 SOLV 218 0.0000000000 - 672 219 TIP3 H2 9.2904847847 -4.9764753748 -8.7689055609 SOLV 218 0.0000000000 - 673 220 TIP3 OH2 6.0579747847 -1.9541753748 0.2089344391 SOLV 219 0.0000000000 - 674 220 TIP3 H1 5.5568147847 -1.9822353748 -0.6060955609 SOLV 219 0.0000000000 - 675 220 TIP3 H2 6.0633447847 -2.8598553748 0.5186644391 SOLV 219 0.0000000000 - 676 221 TIP3 OH2 5.8082447847 0.8262046252 -2.9070455609 SOLV 220 0.0000000000 - 677 221 TIP3 H1 6.7543047847 0.6819046252 -2.9260955609 SOLV 220 0.0000000000 - 678 221 TIP3 H2 5.6958747847 1.6104846252 -2.3699255609 SOLV 220 0.0000000000 - 679 222 TIP3 OH2 9.0524547847 3.6271646252 -6.7615755609 SOLV 221 0.0000000000 - 680 222 TIP3 H1 9.2044947847 3.2792046252 -5.8829255609 SOLV 221 0.0000000000 - 681 222 TIP3 H2 8.2014947847 3.2708946252 -7.0168555609 SOLV 221 0.0000000000 - 682 223 TIP3 OH2 8.3070247847 -0.6306353748 1.2522144391 SOLV 222 0.0000000000 - 683 223 TIP3 H1 8.5231547847 -0.9920753748 2.1117944391 SOLV 222 0.0000000000 - 684 223 TIP3 H2 7.4514947847 -1.0052553748 1.0425644391 SOLV 222 0.0000000000 - 685 224 TIP3 OH2 10.9258247847 -12.1605853748 -2.7523655609 SOLV 223 0.0000000000 - 686 224 TIP3 H1 10.0641947847 -12.2477653748 -3.1600755609 SOLV 223 0.0000000000 - 687 224 TIP3 H2 10.9033947847 -11.3045753748 -2.3246055609 SOLV 223 0.0000000000 - 688 225 TIP3 OH2 11.0168347847 -7.1951353748 -1.6573455609 SOLV 224 0.0000000000 - 689 225 TIP3 H1 10.3750447847 -7.2354053748 -0.9483355609 SOLV 224 0.0000000000 - 690 225 TIP3 H2 11.0540347847 -6.2686653748 -1.8950455609 SOLV 224 0.0000000000 - 691 226 TIP3 OH2 11.0137447847 -6.9741253748 -6.7453455609 SOLV 225 0.0000000000 - 692 226 TIP3 H1 10.1210347847 -7.3145153748 -6.8039655609 SOLV 225 0.0000000000 - 693 226 TIP3 H2 11.4644047847 -7.3510353748 -7.5010255609 SOLV 225 0.0000000000 - 694 227 TIP3 OH2 8.7668847847 -6.8747853748 0.2098544391 SOLV 226 0.0000000000 - 695 227 TIP3 H1 8.7288247847 -6.4746253748 1.0785644391 SOLV 226 0.0000000000 - 696 227 TIP3 H2 8.2759947847 -7.6915453748 0.3001444391 SOLV 226 0.0000000000 - 697 228 TIP3 OH2 12.1326247847 -9.5005553748 -12.9915455609 SOLV 227 0.0000000000 - 698 228 TIP3 H1 11.7016947847 -9.9455453748 -12.2618055609 SOLV 227 0.0000000000 - 699 228 TIP3 H2 11.4144947847 -9.1289253748 -13.5037955609 SOLV 227 0.0000000000 - 700 229 TIP3 OH2 5.3749647847 -9.7586053748 -5.9396755609 SOLV 228 0.0000000000 - 701 229 TIP3 H1 6.0057347847 -9.7873953748 -5.2202855609 SOLV 228 0.0000000000 - 702 229 TIP3 H2 5.8243947847 -10.1837353748 -6.6700855609 SOLV 228 0.0000000000 - 703 230 TIP3 OH2 6.6491747847 -9.0124053748 -10.5156355609 SOLV 229 0.0000000000 - 704 230 TIP3 H1 7.1233447847 -8.4214153748 -11.1005455609 SOLV 229 0.0000000000 - 705 230 TIP3 H2 5.9318147847 -8.4821153748 -10.1686255609 SOLV 229 0.0000000000 - 706 231 TIP3 OH2 8.4236147847 -7.9177453748 -6.8321755609 SOLV 230 0.0000000000 - 707 231 TIP3 H1 7.5344147847 -7.8181953748 -7.1722155609 SOLV 230 0.0000000000 - 708 231 TIP3 H2 8.7201047847 -8.7594453748 -7.1783855609 SOLV 230 0.0000000000 - 709 232 TIP3 OH2 12.0767947847 -7.9174853748 -9.1757155609 SOLV 231 0.0000000000 - 710 232 TIP3 H1 13.0083447847 -7.7884853748 -8.9974055609 SOLV 231 0.0000000000 - 711 232 TIP3 H2 11.8618247847 -7.2480553748 -9.8252455609 SOLV 231 0.0000000000 - 712 233 TIP3 OH2 10.7508147847 -6.7232653748 -11.6091055609 SOLV 232 0.0000000000 - 713 233 TIP3 H1 10.2083247847 -7.1028853748 -12.3003455609 SOLV 232 0.0000000000 - 714 233 TIP3 H2 11.5843047847 -6.5287953748 -12.0376955609 SOLV 232 0.0000000000 - 715 234 TIP3 OH2 8.8859547847 -2.1660753748 3.4900544391 SOLV 233 0.0000000000 - 716 234 TIP3 H1 9.6181947847 -1.9114853748 4.0515044391 SOLV 233 0.0000000000 - 717 234 TIP3 H2 8.1058247847 -1.9615353748 4.0055944391 SOLV 233 0.0000000000 - 718 235 TIP3 OH2 9.9172147847 -10.6224653748 -7.3534955609 SOLV 234 0.0000000000 - 719 235 TIP3 H1 9.6001647847 -11.5249353748 -7.3889555609 SOLV 234 0.0000000000 - 720 235 TIP3 H2 10.6986247847 -10.6207253748 -7.9063355609 SOLV 234 0.0000000000 - 721 236 TIP3 OH2 9.2109247847 -2.8626953748 -3.9035055609 SOLV 235 0.0000000000 - 722 236 TIP3 H1 9.9556447847 -2.8651253748 -4.5048555609 SOLV 235 0.0000000000 - 723 236 TIP3 H2 9.2885847847 -3.6863153748 -3.4219955609 SOLV 235 0.0000000000 - 724 237 TIP3 OH2 6.2188947847 -4.4020053748 1.4113444391 SOLV 236 0.0000000000 - 725 237 TIP3 H1 6.4417547847 -4.8200453748 2.2430944391 SOLV 236 0.0000000000 - 726 237 TIP3 H2 5.6169047847 -5.0145053748 0.9886244391 SOLV 236 0.0000000000 - 727 238 TIP3 OH2 11.5858647847 0.6551246252 -6.4993555609 SOLV 237 0.0000000000 - 728 238 TIP3 H1 12.1130847847 1.4285646252 -6.6994755609 SOLV 237 0.0000000000 - 729 238 TIP3 H2 10.7057147847 0.8800446252 -6.8009555609 SOLV 237 0.0000000000 - 730 239 TIP3 OH2 7.3406347847 -4.4824653748 -11.9121155609 SOLV 238 0.0000000000 - 731 239 TIP3 H1 7.9566247847 -3.8557453748 -11.5326355609 SOLV 238 0.0000000000 - 732 239 TIP3 H2 6.4788947847 -4.1664853748 -11.6404655609 SOLV 238 0.0000000000 - 733 240 TIP3 OH2 13.0130947847 -1.6818853748 -6.9229255609 SOLV 239 0.0000000000 - 734 240 TIP3 H1 12.7720947847 -0.7564453748 -6.8813955609 SOLV 239 0.0000000000 - 735 240 TIP3 H2 12.2724547847 -2.1407553748 -6.5265355609 SOLV 239 0.0000000000 - 736 241 TIP3 OH2 11.6961747847 3.3398746252 -7.3777055609 SOLV 240 0.0000000000 - 737 241 TIP3 H1 10.7462247847 3.4456146252 -7.3263755609 SOLV 240 0.0000000000 - 738 241 TIP3 H2 12.0479847847 4.1606146252 -7.0329555609 SOLV 240 0.0000000000 - 739 242 TIP3 OH2 7.8528447847 -9.6487353748 0.9694844391 SOLV 241 0.0000000000 - 740 242 TIP3 H1 6.9600747847 -9.3101953748 0.9018844391 SOLV 241 0.0000000000 - 741 242 TIP3 H2 7.7541247847 -10.5041253748 1.3875644391 SOLV 241 0.0000000000 - 742 243 TIP3 OH2 7.5040447847 2.1557046252 -0.5955755609 SOLV 242 0.0000000000 - 743 243 TIP3 H1 7.7210747847 1.2239446252 -0.6266055609 SOLV 242 0.0000000000 - 744 243 TIP3 H2 7.7503947847 2.4302046252 0.2877044391 SOLV 242 0.0000000000 - 745 244 TIP3 OH2 13.3655047847 0.6072046252 -13.3863555609 SOLV 243 0.0000000000 - 746 244 TIP3 H1 13.6044847847 -0.1409853748 -13.9334655609 SOLV 243 0.0000000000 - 747 244 TIP3 H2 13.0966347847 0.2193746252 -12.5535755609 SOLV 243 0.0000000000 - 748 245 TIP3 OH2 12.3025647847 0.1775846252 -10.9300955609 SOLV 244 0.0000000000 - 749 245 TIP3 H1 12.4493647847 -0.3424353748 -10.1400055609 SOLV 244 0.0000000000 - 750 245 TIP3 H2 12.2997347847 1.0843446252 -10.6235055609 SOLV 244 0.0000000000 - 751 246 TIP3 OH2 8.7556747847 -2.5700853748 -10.4195555609 SOLV 245 0.0000000000 - 752 246 TIP3 H1 8.0696047847 -2.2178353748 -9.8525855609 SOLV 245 0.0000000000 - 753 246 TIP3 H2 9.2784647847 -1.8071253748 -10.6661255609 SOLV 245 0.0000000000 - 754 247 TIP3 OH2 12.3785947847 2.9186646252 -10.1989855609 SOLV 246 0.0000000000 - 755 247 TIP3 H1 12.5394647847 3.7184146252 -10.6997255609 SOLV 246 0.0000000000 - 756 247 TIP3 H2 12.1813747847 3.2252646252 -9.3139255609 SOLV 246 0.0000000000 - 757 248 TIP3 OH2 11.1130347847 -10.3834153748 -10.5832255609 SOLV 247 0.0000000000 - 758 248 TIP3 H1 11.0295147847 -9.4951053748 -10.2365855609 SOLV 247 0.0000000000 - 759 248 TIP3 H2 12.0030647847 -10.6487453748 -10.3515455609 SOLV 247 0.0000000000 - 760 249 TIP3 OH2 9.3715647847 0.0438046252 -11.5227755609 SOLV 248 0.0000000000 - 761 249 TIP3 H1 9.9637147847 0.7432846252 -11.2465355609 SOLV 248 0.0000000000 - 762 249 TIP3 H2 9.8308647847 -0.3892453748 -12.2423155609 SOLV 248 0.0000000000 - 763 250 TIP3 OH2 7.6874847847 -7.2918953748 -12.4068355609 SOLV 249 0.0000000000 - 764 250 TIP3 H1 7.6427447847 -6.3525853748 -12.2281355609 SOLV 249 0.0000000000 - 765 250 TIP3 H2 6.7998047847 -7.5274053748 -12.6766255609 SOLV 249 0.0000000000 - 766 251 TIP3 OH2 8.4956847847 -12.5102353748 -3.7337355609 SOLV 250 0.0000000000 - 767 251 TIP3 H1 8.2666647847 -12.4509853748 -4.6612355609 SOLV 250 0.0000000000 - 768 251 TIP3 H2 8.0530247847 -13.3016853748 -3.4273255609 SOLV 250 0.0000000000 - 769 252 TIP3 OH2 7.4260147847 1.4304746252 -7.5731555609 SOLV 251 0.0000000000 - 770 252 TIP3 H1 6.5938747847 1.9027446252 -7.5460155609 SOLV 251 0.0000000000 - 771 252 TIP3 H2 7.9718447847 1.9402346252 -8.1718455609 SOLV 251 0.0000000000 - 772 253 TIP3 OH2 6.7143847847 4.0428446252 3.7566444391 SOLV 252 0.0000000000 - 773 253 TIP3 H1 7.2546047847 3.8262446252 4.5165644391 SOLV 252 0.0000000000 - 774 253 TIP3 H2 6.2331847847 3.2374446252 3.5668944391 SOLV 252 0.0000000000 - 775 254 TIP3 OH2 11.3117247847 2.9622846252 5.3770644391 SOLV 253 0.0000000000 - 776 254 TIP3 H1 12.0794447847 2.5033646252 5.7179844391 SOLV 253 0.0000000000 - 777 254 TIP3 H2 11.2903447847 2.7362646252 4.4471844391 SOLV 253 0.0000000000 - 778 255 TIP3 OH2 6.6213347847 -2.1467453748 4.7110744391 SOLV 254 0.0000000000 - 779 255 TIP3 H1 6.7653847847 -3.0486753748 4.4247444391 SOLV 254 0.0000000000 - 780 255 TIP3 H2 5.8490747847 -1.8605353748 4.2233044391 SOLV 254 0.0000000000 - 781 256 TIP3 OH2 10.9627047847 -1.8031753748 -13.1564655609 SOLV 255 0.0000000000 - 782 256 TIP3 H1 11.0271147847 -2.5972153748 -12.6258255609 SOLV 255 0.0000000000 - 783 256 TIP3 H2 11.6156247847 -1.9218953748 -13.8462655609 SOLV 255 0.0000000000 - 784 257 TIP3 OH2 13.2769447847 -2.1769353748 4.1437144391 SOLV 256 0.0000000000 - 785 257 TIP3 H1 12.9483247847 -1.9061253748 3.2864544391 SOLV 256 0.0000000000 - 786 257 TIP3 H2 13.4287647847 -3.1179553748 4.0562144391 SOLV 256 0.0000000000 - 787 258 TIP3 OH2 7.4539847847 -4.9464153748 4.1310044391 SOLV 257 0.0000000000 - 788 258 TIP3 H1 7.8621047847 -5.8037553748 4.0100644391 SOLV 257 0.0000000000 - 789 258 TIP3 H2 7.1937447847 -4.9322853748 5.0520344391 SOLV 257 0.0000000000 - 790 259 TIP3 OH2 12.1120847847 -3.8305553748 -10.8506655609 SOLV 258 0.0000000000 - 791 259 TIP3 H1 11.6522847847 -4.3147253748 -10.1648155609 SOLV 258 0.0000000000 - 792 259 TIP3 H2 12.3669547847 -4.4990153748 -11.4866155609 SOLV 258 0.0000000000 - 793 260 TIP3 OH2 11.4010147847 -5.9378453748 1.5052944391 SOLV 259 0.0000000000 - 794 260 TIP3 H1 10.7826247847 -5.2631853748 1.7857644391 SOLV 259 0.0000000000 - 795 260 TIP3 H2 11.7451347847 -5.6164553748 0.6719144391 SOLV 259 0.0000000000 - 796 261 TIP3 OH2 11.7403847847 -8.5827653748 2.5876044391 SOLV 260 0.0000000000 - 797 261 TIP3 H1 11.8904747847 -9.3116353748 1.9855744391 SOLV 260 0.0000000000 - 798 261 TIP3 H2 11.7426247847 -7.8055953748 2.0288244391 SOLV 260 0.0000000000 - 799 262 TIP3 OH2 12.1529547847 -10.2131853748 0.0803444391 SOLV 261 0.0000000000 - 800 262 TIP3 H1 12.6887047847 -9.7615153748 -0.5717255609 SOLV 261 0.0000000000 - 801 262 TIP3 H2 11.3009147847 -10.3212053748 -0.3422455609 SOLV 261 0.0000000000 - 802 263 TIP3 OH2 10.2190147847 -7.3844153748 4.4991644391 SOLV 262 0.0000000000 - 803 263 TIP3 H1 9.4519147847 -7.9169353748 4.2889244391 SOLV 262 0.0000000000 - 804 263 TIP3 H2 10.8979147847 -7.6943753748 3.8997944391 SOLV 262 0.0000000000 - 805 264 TIP3 OH2 12.9585047847 -12.7566153748 0.5117044391 SOLV 263 0.0000000000 - 806 264 TIP3 H1 12.8604647847 -11.8102953748 0.4063244391 SOLV 263 0.0000000000 - 807 264 TIP3 H2 12.2161247847 -13.1292353748 0.0360544391 SOLV 263 0.0000000000 - 808 265 TIP3 OH2 8.3992947847 -9.4640353748 4.2036344391 SOLV 264 0.0000000000 - 809 265 TIP3 H1 8.6110347847 -10.1704253748 3.5933844391 SOLV 264 0.0000000000 - 810 265 TIP3 H2 8.2880447847 -9.9014353748 5.0477544391 SOLV 264 0.0000000000 - 811 266 TIP3 OH2 13.0802947847 5.1029946252 -11.5869855609 SOLV 265 0.0000000000 - 812 266 TIP3 H1 14.0133647847 5.2608646252 -11.4431455609 SOLV 265 0.0000000000 - 813 266 TIP3 H2 12.8161747847 5.7782946252 -12.2118355609 SOLV 265 0.0000000000 - 814 267 TIP3 OH2 6.6487847847 -0.2606253748 -12.1041755609 SOLV 266 0.0000000000 - 815 267 TIP3 H1 7.5627047847 -0.1817353748 -11.8307855609 SOLV 266 0.0000000000 - 816 267 TIP3 H2 6.6560947847 -0.9476653748 -12.7706155609 SOLV 266 0.0000000000 - 817 268 TIP3 OH2 5.2978447847 5.1322246252 -7.0267855609 SOLV 267 0.0000000000 - 818 268 TIP3 H1 4.6505547847 4.6703946252 -7.5596655609 SOLV 267 0.0000000000 - 819 268 TIP3 H2 5.6523047847 4.4605546252 -6.4441655609 SOLV 267 0.0000000000 - 820 269 TIP3 OH2 6.1677647847 3.2129246252 -5.2221655609 SOLV 268 0.0000000000 - 821 269 TIP3 H1 5.8334447847 2.3326546252 -5.0501455609 SOLV 268 0.0000000000 - 822 269 TIP3 H2 6.3900047847 3.5584246252 -4.3576055609 SOLV 268 0.0000000000 - 823 270 TIP3 OH2 6.2477147847 -3.7115353748 -2.7706755609 SOLV 269 0.0000000000 - 824 270 TIP3 H1 6.4320047847 -3.7933653748 -3.7063855609 SOLV 269 0.0000000000 - 825 270 TIP3 H2 7.0970047847 -3.8358353748 -2.3470355609 SOLV 269 0.0000000000 - 826 271 TIP3 OH2 5.8451947847 -8.4410353748 3.3702044391 SOLV 270 0.0000000000 - 827 271 TIP3 H1 6.7646847847 -8.5632053748 3.6065144391 SOLV 270 0.0000000000 - 828 271 TIP3 H2 5.3956447847 -9.1910653748 3.7595544391 SOLV 270 0.0000000000 - 829 272 TIP3 OH2 7.0664447847 -10.1288753748 -3.7385055609 SOLV 271 0.0000000000 - 830 272 TIP3 H1 7.5116047847 -10.9206253748 -3.4365355609 SOLV 271 0.0000000000 - 831 272 TIP3 H2 7.5327447847 -9.4123553748 -3.3079455609 SOLV 271 0.0000000000 - 832 273 TIP3 OH2 5.3704747847 -7.1295753748 -2.6694855609 SOLV 272 0.0000000000 - 833 273 TIP3 H1 5.8624547847 -7.3505253748 -3.4602855609 SOLV 272 0.0000000000 - 834 273 TIP3 H2 5.7325647847 -6.2892353748 -2.3885355609 SOLV 272 0.0000000000 - 835 274 TIP3 OH2 5.6841247847 -10.8716653748 -8.6152455609 SOLV 273 0.0000000000 - 836 274 TIP3 H1 4.7589647847 -10.6630053748 -8.7446955609 SOLV 273 0.0000000000 - 837 274 TIP3 H2 6.1381147847 -10.3875853748 -9.3050155609 SOLV 273 0.0000000000 - 838 275 TIP3 OH2 5.6476647847 -12.1337653748 -0.2709955609 SOLV 274 0.0000000000 - 839 275 TIP3 H1 4.9827147847 -12.3797353748 0.3720944391 SOLV 274 0.0000000000 - 840 275 TIP3 H2 5.2047947847 -11.5117253748 -0.8481955609 SOLV 274 0.0000000000 - 841 276 TIP3 OH2 7.8395947847 1.0416446252 3.8735844391 SOLV 275 0.0000000000 - 842 276 TIP3 H1 7.0188447847 1.2162946252 3.4130544391 SOLV 275 0.0000000000 - 843 276 TIP3 H2 7.5873747847 0.9681146252 4.7940244391 SOLV 275 0.0000000000 - 844 277 TIP3 OH2 10.7938847847 2.0157646252 0.1319844391 SOLV 276 0.0000000000 - 845 277 TIP3 H1 10.3689947847 2.8256146252 -0.1505555609 SOLV 276 0.0000000000 - 846 277 TIP3 H2 11.6981647847 2.1011746252 -0.1700355609 SOLV 276 0.0000000000 - 847 278 TIP3 OH2 8.1955547847 5.2721546252 0.1795144391 SOLV 277 0.0000000000 - 848 278 TIP3 H1 7.4751947847 5.7122546252 -0.2717155609 SOLV 277 0.0000000000 - 849 278 TIP3 H2 7.8299547847 5.0216246252 1.0279144391 SOLV 277 0.0000000000 - 850 279 TIP3 OH2 10.6628147847 4.8725446252 -0.7907655609 SOLV 278 0.0000000000 - 851 279 TIP3 H1 9.7980347847 4.9443946252 -0.3867555609 SOLV 278 0.0000000000 - 852 279 TIP3 H2 10.6077147847 5.4192746252 -1.5745155609 SOLV 278 0.0000000000 - 853 280 TIP3 OH2 7.6103647847 3.8954046252 -2.9103055609 SOLV 279 0.0000000000 - 854 280 TIP3 H1 7.5919647847 3.4699146252 -2.0530755609 SOLV 279 0.0000000000 - 855 280 TIP3 H2 8.4151547847 3.5769046252 -3.3190855609 SOLV 279 0.0000000000 - 856 281 TIP3 OH2 9.7516747847 2.6052746252 -4.2553155609 SOLV 280 0.0000000000 - 857 281 TIP3 H1 9.5327447847 1.6890146252 -4.0857155609 SOLV 280 0.0000000000 - 858 281 TIP3 H2 10.5758947847 2.7453146252 -3.7891755609 SOLV 280 0.0000000000 - 859 282 TIP3 OH2 12.2889247847 3.0752046252 -3.4065155609 SOLV 281 0.0000000000 - 860 282 TIP3 H1 12.5014947847 2.1871046252 -3.6934255609 SOLV 281 0.0000000000 - 861 282 TIP3 H2 12.3534347847 3.0409746252 -2.4521155609 SOLV 281 0.0000000000 - 862 283 TIP3 OH2 8.1240447847 -12.6267053748 -6.4401955609 SOLV 282 0.0000000000 - 863 283 TIP3 H1 7.3470247847 -12.8612153748 -6.9476055609 SOLV 282 0.0000000000 - 864 283 TIP3 H2 8.6544047847 -13.4234953748 -6.4313955609 SOLV 282 0.0000000000 - 865 284 TIP3 OH2 6.9603847847 -12.8288953748 -10.6365855609 SOLV 283 0.0000000000 - 866 284 TIP3 H1 7.3994547847 -12.2178453748 -11.2282355609 SOLV 283 0.0000000000 - 867 284 TIP3 H2 6.3266247847 -12.2904853748 -10.1625855609 SOLV 283 0.0000000000 - 868 285 TIP3 OH2 12.7033047847 -12.6999953748 -6.6268855609 SOLV 284 0.0000000000 - 869 285 TIP3 H1 13.5776447847 -12.3115653748 -6.6564555609 SOLV 284 0.0000000000 - 870 285 TIP3 H2 12.5673847847 -12.9152153748 -5.7041655609 SOLV 284 0.0000000000 - 871 286 TIP3 OH2 6.8613347847 3.1193246252 -9.7390755609 SOLV 285 0.0000000000 - 872 286 TIP3 H1 6.1763247847 3.0812146252 -10.4065655609 SOLV 285 0.0000000000 - 873 286 TIP3 H2 6.8650547847 4.0320846252 -9.4508655609 SOLV 285 0.0000000000 - 874 287 TIP3 OH2 8.8212947847 -10.9127453748 -12.1941755609 SOLV 286 0.0000000000 - 875 287 TIP3 H1 9.3126347847 -11.5425053748 -12.7216255609 SOLV 286 0.0000000000 - 876 287 TIP3 H2 9.4449247847 -10.6168053748 -11.5310555609 SOLV 286 0.0000000000 - 877 288 TIP3 OH2 8.0818447847 -12.1125153748 3.0774244391 SOLV 287 0.0000000000 - 878 288 TIP3 H1 7.7156647847 -12.8782553748 3.5198944391 SOLV 287 0.0000000000 - 879 288 TIP3 H2 8.9946947847 -12.0834953748 3.3639344391 SOLV 287 0.0000000000 - 880 289 TIP3 OH2 10.0549247847 -12.7620753748 4.6131344391 SOLV 288 0.0000000000 - 881 289 TIP3 H1 10.9532847847 -13.0360553748 4.4284744391 SOLV 288 0.0000000000 - 882 289 TIP3 H2 9.6682347847 -13.5044753748 5.0773944391 SOLV 288 0.0000000000 - 883 290 TIP3 OH2 8.6794547847 4.0394046252 -12.7138655609 SOLV 289 0.0000000000 - 884 290 TIP3 H1 8.4119147847 4.3256946252 -11.8405555609 SOLV 289 0.0000000000 - 885 290 TIP3 H2 9.4507147847 3.4933246252 -12.5616155609 SOLV 289 0.0000000000 - 886 291 TIP3 OH2 -12.8187052153 12.3649546252 -7.5418455609 SOLV 290 0.0000000000 - 887 291 TIP3 H1 -13.2663652153 13.2108246252 -7.5601955609 SOLV 290 0.0000000000 - 888 291 TIP3 H2 -13.3795852153 11.7853746252 -8.0573355609 SOLV 290 0.0000000000 - 889 292 TIP3 OH2 4.3318547847 8.6742646252 -1.7959055609 SOLV 291 0.0000000000 - 890 292 TIP3 H1 4.3810747847 9.2843846252 -1.0599955609 SOLV 291 0.0000000000 - 891 292 TIP3 H2 4.7573647847 9.1353546252 -2.5187955609 SOLV 291 0.0000000000 - 892 293 TIP3 OH2 -1.1904252153 11.4669746252 -2.3290455609 SOLV 292 0.0000000000 - 893 293 TIP3 H1 -1.0478352153 10.5206746252 -2.3088855609 SOLV 292 0.0000000000 - 894 293 TIP3 H2 -1.2965252153 11.6739546252 -3.2575555609 SOLV 292 0.0000000000 - 895 294 TIP3 OH2 -8.0355952153 9.5686146252 -5.0565655609 SOLV 293 0.0000000000 - 896 294 TIP3 H1 -7.9924852153 10.4284646252 -5.4749355609 SOLV 293 0.0000000000 - 897 294 TIP3 H2 -8.4931852153 9.0160846252 -5.6902455609 SOLV 293 0.0000000000 - 898 295 TIP3 OH2 -0.3133252153 9.6991746252 -6.6557355609 SOLV 294 0.0000000000 - 899 295 TIP3 H1 0.3331047847 9.3704946252 -6.0309755609 SOLV 294 0.0000000000 - 900 295 TIP3 H2 0.1966147847 10.2170746252 -7.2785955609 SOLV 294 0.0000000000 - 901 296 TIP3 OH2 -11.4154452153 11.9651946252 -4.2944255609 SOLV 295 0.0000000000 - 902 296 TIP3 H1 -10.7617852153 11.4153646252 -3.8624155609 SOLV 295 0.0000000000 - 903 296 TIP3 H2 -11.3915152153 11.6910946252 -5.2112255609 SOLV 295 0.0000000000 - 904 297 TIP3 OH2 4.7233147847 10.1521846252 0.4400744391 SOLV 296 0.0000000000 - 905 297 TIP3 H1 4.0347747847 10.8102546252 0.3447344391 SOLV 296 0.0000000000 - 906 297 TIP3 H2 4.7387747847 9.9549746252 1.3766144391 SOLV 296 0.0000000000 - 907 298 TIP3 OH2 -9.2254052153 8.4864546252 -0.9824855609 SOLV 297 0.0000000000 - 908 298 TIP3 H1 -9.4442352153 9.0165146252 -1.7488855609 SOLV 297 0.0000000000 - 909 298 TIP3 H2 -9.8933152153 8.7130046252 -0.3353455609 SOLV 297 0.0000000000 - 910 299 TIP3 OH2 1.4505147847 8.9901046252 -4.6751455609 SOLV 298 0.0000000000 - 911 299 TIP3 H1 1.2353147847 8.2244446252 -4.1425455609 SOLV 298 0.0000000000 - 912 299 TIP3 H2 2.1062547847 9.4625646252 -4.1622955609 SOLV 298 0.0000000000 - 913 300 TIP3 OH2 -9.6316752153 10.3786346252 -3.0302655609 SOLV 299 0.0000000000 - 914 300 TIP3 H1 -9.0180452153 11.0113946252 -2.6570255609 SOLV 299 0.0000000000 - 915 300 TIP3 H2 -9.1196052153 9.9061346252 -3.6865755609 SOLV 299 0.0000000000 - 916 301 TIP3 OH2 1.7979247847 7.7052346252 -0.9957955609 SOLV 300 0.0000000000 - 917 301 TIP3 H1 1.0618447847 8.3159446252 -1.0336655609 SOLV 300 0.0000000000 - 918 301 TIP3 H2 2.4813247847 8.1201346252 -1.5221555609 SOLV 300 0.0000000000 - 919 302 TIP3 OH2 -5.1989352153 5.7919646252 -3.5299955609 SOLV 301 0.0000000000 - 920 302 TIP3 H1 -5.3165152153 4.8435646252 -3.5841655609 SOLV 301 0.0000000000 - 921 302 TIP3 H2 -6.0539252153 6.1245746252 -3.2568855609 SOLV 301 0.0000000000 - 922 303 TIP3 OH2 -2.8785252153 13.0869546252 -11.9909155609 SOLV 302 0.0000000000 - 923 303 TIP3 H1 -2.1775352153 13.1096446252 -11.3395155609 SOLV 302 0.0000000000 - 924 303 TIP3 H2 -2.5762352153 12.4589246252 -12.6469855609 SOLV 302 0.0000000000 - 925 304 TIP3 OH2 0.3706747847 13.0131146252 0.9898744391 SOLV 303 0.0000000000 - 926 304 TIP3 H1 0.4505847847 13.7765546252 1.5617244391 SOLV 303 0.0000000000 - 927 304 TIP3 H2 -0.2305552153 13.2923546252 0.2993844391 SOLV 303 0.0000000000 - 928 305 TIP3 OH2 3.0431147847 5.7511846252 -10.5797355609 SOLV 304 0.0000000000 - 929 305 TIP3 H1 2.1431847847 5.8900846252 -10.2846755609 SOLV 304 0.0000000000 - 930 305 TIP3 H2 3.2949547847 6.5826446252 -10.9815655609 SOLV 304 0.0000000000 - 931 306 TIP3 OH2 2.3020747847 11.8414246252 3.2555444391 SOLV 305 0.0000000000 - 932 306 TIP3 H1 1.8947547847 12.3219846252 2.5348744391 SOLV 305 0.0000000000 - 933 306 TIP3 H2 2.3426447847 10.9360246252 2.9476244391 SOLV 305 0.0000000000 - 934 307 TIP3 OH2 -7.9301752153 6.6954146252 -2.7523655609 SOLV 306 0.0000000000 - 935 307 TIP3 H1 -8.7918052153 6.6082346252 -3.1600755609 SOLV 306 0.0000000000 - 936 307 TIP3 H2 -7.9526052153 7.5514246252 -2.3246055609 SOLV 306 0.0000000000 - 937 308 TIP3 OH2 -3.2673952153 6.4174546252 0.6223344391 SOLV 307 0.0000000000 - 938 308 TIP3 H1 -2.8470852153 6.0021646252 1.3753944391 SOLV 307 0.0000000000 - 939 308 TIP3 H2 -4.2004352153 6.2387846252 0.7395344391 SOLV 307 0.0000000000 - 940 309 TIP3 OH2 0.0590947847 10.1729746252 1.4757844391 SOLV 308 0.0000000000 - 941 309 TIP3 H1 -0.4549552153 10.0471946252 2.2733844391 SOLV 308 0.0000000000 - 942 309 TIP3 H2 -0.0964352153 11.0852846252 1.2314044391 SOLV 308 0.0000000000 - 943 310 TIP3 OH2 -3.6056652153 8.9097946252 -12.0925855609 SOLV 309 0.0000000000 - 944 310 TIP3 H1 -3.8591852153 8.9289546252 -11.1697755609 SOLV 309 0.0000000000 - 945 310 TIP3 H2 -3.8624552153 8.0383346252 -12.3939655609 SOLV 309 0.0000000000 - 946 311 TIP3 OH2 -7.8391652153 11.6608646252 -1.6573455609 SOLV 310 0.0000000000 - 947 311 TIP3 H1 -8.4809552153 11.6205946252 -0.9483355609 SOLV 310 0.0000000000 - 948 311 TIP3 H2 -7.8019652153 12.5873346252 -1.8950455609 SOLV 310 0.0000000000 - 949 312 TIP3 OH2 -7.8422552153 11.8818746252 -6.7453455609 SOLV 311 0.0000000000 - 950 312 TIP3 H1 -8.7349652153 11.5414846252 -6.8039655609 SOLV 311 0.0000000000 - 951 312 TIP3 H2 -7.3915952153 11.5049646252 -7.5010255609 SOLV 311 0.0000000000 - 952 313 TIP3 OH2 -2.3067052153 12.2979046252 -7.9282655609 SOLV 312 0.0000000000 - 953 313 TIP3 H1 -2.7156752153 13.1127646252 -8.2197855609 SOLV 312 0.0000000000 - 954 313 TIP3 H2 -1.5860852153 12.1579146252 -8.5425555609 SOLV 312 0.0000000000 - 955 314 TIP3 OH2 -3.2045452153 12.4735446252 3.5598044391 SOLV 313 0.0000000000 - 956 314 TIP3 H1 -3.7671652153 11.7687046252 3.8805844391 SOLV 313 0.0000000000 - 957 314 TIP3 H2 -2.3782052153 12.3527346252 4.0275644391 SOLV 313 0.0000000000 - 958 315 TIP3 OH2 -1.3019352153 11.7439446252 -5.1142955609 SOLV 314 0.0000000000 - 959 315 TIP3 H1 -1.4974852153 12.3496246252 -5.8292355609 SOLV 314 0.0000000000 - 960 315 TIP3 H2 -1.1206752153 10.9104646252 -5.5486655609 SOLV 314 0.0000000000 - 961 316 TIP3 OH2 -10.0891152153 11.9812146252 0.2098544391 SOLV 315 0.0000000000 - 962 316 TIP3 H1 -10.1271752153 12.3813746252 1.0785644391 SOLV 315 0.0000000000 - 963 316 TIP3 H2 -10.5800052153 11.1644546252 0.3001444391 SOLV 315 0.0000000000 - 964 317 TIP3 OH2 -6.7233752153 9.3554446252 -12.9915455609 SOLV 316 0.0000000000 - 965 317 TIP3 H1 -7.1543052153 8.9104546252 -12.2618055609 SOLV 316 0.0000000000 - 966 317 TIP3 H2 -7.4415052153 9.7270746252 -13.5037955609 SOLV 316 0.0000000000 - 967 318 TIP3 OH2 -13.4810352153 9.0973946252 -5.9396755609 SOLV 317 0.0000000000 - 968 318 TIP3 H1 -12.8502652153 9.0686046252 -5.2202855609 SOLV 317 0.0000000000 - 969 318 TIP3 H2 -13.0316052153 8.6722646252 -6.6700855609 SOLV 317 0.0000000000 - 970 319 TIP3 OH2 -12.2068252153 9.8435946252 -10.5156355609 SOLV 318 0.0000000000 - 971 319 TIP3 H1 -11.7326552153 10.4345846252 -11.1005455609 SOLV 318 0.0000000000 - 972 319 TIP3 H2 -12.9241852153 10.3738846252 -10.1686255609 SOLV 318 0.0000000000 - 973 320 TIP3 OH2 -2.0380152153 13.3820746252 -0.4430555609 SOLV 319 0.0000000000 - 974 320 TIP3 H1 -1.7145352153 12.7510446252 -1.0860055609 SOLV 319 0.0000000000 - 975 320 TIP3 H2 -2.4780852153 12.8472946252 0.2176844391 SOLV 319 0.0000000000 - 976 321 TIP3 OH2 -5.2607252153 9.3096246252 -5.6589355609 SOLV 320 0.0000000000 - 977 321 TIP3 H1 -6.1716152153 9.3663046252 -5.3703355609 SOLV 320 0.0000000000 - 978 321 TIP3 H2 -4.7554352153 9.2491746252 -4.8482155609 SOLV 320 0.0000000000 - 979 322 TIP3 OH2 -10.4323852153 10.9382546252 -6.8321755609 SOLV 321 0.0000000000 - 980 322 TIP3 H1 -11.3215852153 11.0378046252 -7.1722155609 SOLV 321 0.0000000000 - 981 322 TIP3 H2 -10.1358952153 10.0965546252 -7.1783855609 SOLV 321 0.0000000000 - 982 323 TIP3 OH2 -6.7792052153 10.9385146252 -9.1757155609 SOLV 322 0.0000000000 - 983 323 TIP3 H1 -5.8476552153 11.0675146252 -8.9974055609 SOLV 322 0.0000000000 - 984 323 TIP3 H2 -6.9941752153 11.6079446252 -9.8252455609 SOLV 322 0.0000000000 - 985 324 TIP3 OH2 -0.8555352153 8.5442546252 -2.3947555609 SOLV 323 0.0000000000 - 986 324 TIP3 H1 -1.5323752153 8.6755646252 -1.7307855609 SOLV 323 0.0000000000 - 987 324 TIP3 H2 -1.3410452153 8.3892046252 -3.2049855609 SOLV 323 0.0000000000 - 988 325 TIP3 OH2 -8.1051852153 12.1327346252 -11.6091055609 SOLV 324 0.0000000000 - 989 325 TIP3 H1 -8.6476752153 11.7531146252 -12.3003455609 SOLV 324 0.0000000000 - 990 325 TIP3 H2 -7.2716952153 12.3272046252 -12.0376955609 SOLV 324 0.0000000000 - 991 326 TIP3 OH2 -3.9407552153 12.0969246252 -3.7719755609 SOLV 325 0.0000000000 - 992 326 TIP3 H1 -3.3764152153 11.5505846252 -4.3190155609 SOLV 325 0.0000000000 - 993 326 TIP3 H2 -4.0884152153 11.5751146252 -2.9832155609 SOLV 325 0.0000000000 - 994 327 TIP3 OH2 -8.9387852153 8.2335346252 -7.3534955609 SOLV 326 0.0000000000 - 995 327 TIP3 H1 -9.2558352153 7.3310646252 -7.3889555609 SOLV 326 0.0000000000 - 996 327 TIP3 H2 -8.1573752153 8.2352746252 -7.9063355609 SOLV 326 0.0000000000 - 997 328 TIP3 OH2 -5.3141652153 10.4855346252 -1.3579355609 SOLV 327 0.0000000000 - 998 328 TIP3 H1 -6.1496352153 10.9394846252 -1.2476955609 SOLV 327 0.0000000000 - 999 328 TIP3 H2 -4.7901052153 10.7613846252 -0.6059455609 SOLV 327 0.0000000000 - 1000 329 TIP3 OH2 -0.8722252153 9.5122946252 -11.4740355609 SOLV 328 0.0000000000 - 1001 329 TIP3 H1 -1.8108052153 9.6238546252 -11.6251555609 SOLV 328 0.0000000000 - 1002 329 TIP3 H2 -0.5750152153 10.3689846252 -11.1674655609 SOLV 328 0.0000000000 - 1003 330 TIP3 OH2 -0.1538752153 11.3795646252 -9.8132955609 SOLV 329 0.0000000000 - 1004 330 TIP3 H1 0.7380247847 11.2420646252 -9.4941755609 SOLV 329 0.0000000000 - 1005 330 TIP3 H2 -0.0975152153 12.1701746252 -10.3499455609 SOLV 329 0.0000000000 - 1006 331 TIP3 OH2 4.7309947847 11.5889746252 -10.1186255609 SOLV 330 0.0000000000 - 1007 331 TIP3 H1 4.1766247847 11.1927746252 -10.7908755609 SOLV 330 0.0000000000 - 1008 331 TIP3 H2 4.8313547847 12.4994946252 -10.3962955609 SOLV 330 0.0000000000 - 1009 332 TIP3 OH2 -11.0031552153 9.2072646252 0.9694844391 SOLV 331 0.0000000000 - 1010 332 TIP3 H1 -11.8959252153 9.5458046252 0.9018844391 SOLV 331 0.0000000000 - 1011 332 TIP3 H2 -11.1018752153 8.3518746252 1.3875644391 SOLV 331 0.0000000000 - 1012 333 TIP3 OH2 -2.2688152153 8.9482946252 -0.1406555609 SOLV 332 0.0000000000 - 1013 333 TIP3 H1 -1.5700252153 9.0221646252 0.5093144391 SOLV 332 0.0000000000 - 1014 333 TIP3 H2 -2.6496752153 8.0837946252 0.0136344391 SOLV 332 0.0000000000 - 1015 334 TIP3 OH2 -1.4843252153 8.6004646252 -9.0434255609 SOLV 333 0.0000000000 - 1016 334 TIP3 H1 -1.2644952153 9.0720046252 -9.8468855609 SOLV 333 0.0000000000 - 1017 334 TIP3 H2 -0.9259252153 8.9947246252 -8.3733655609 SOLV 333 0.0000000000 - 1018 335 TIP3 OH2 -4.2843352153 10.3283446252 -8.2085855609 SOLV 334 0.0000000000 - 1019 335 TIP3 H1 -3.4720752153 10.8326646252 -8.1624155609 SOLV 334 0.0000000000 - 1020 335 TIP3 H2 -4.5290352153 10.1833146252 -7.2946255609 SOLV 334 0.0000000000 - 1021 336 TIP3 OH2 -3.7486952153 11.3146146252 0.9760744391 SOLV 335 0.0000000000 - 1022 336 TIP3 H1 -3.6296652153 11.8881546252 1.7331144391 SOLV 335 0.0000000000 - 1023 336 TIP3 H2 -3.0932352153 10.6265546252 1.0908544391 SOLV 335 0.0000000000 - 1024 337 TIP3 OH2 -3.4006652153 7.4096446252 -7.2704755609 SOLV 336 0.0000000000 - 1025 337 TIP3 H1 -3.7473152153 8.0267046252 -6.6260455609 SOLV 336 0.0000000000 - 1026 337 TIP3 H2 -2.7419752153 7.9102146252 -7.7519255609 SOLV 336 0.0000000000 - 1027 338 TIP3 OH2 -7.7429652153 8.4725846252 -10.5832255609 SOLV 337 0.0000000000 - 1028 338 TIP3 H1 -7.8264852153 9.3608946252 -10.2365855609 SOLV 337 0.0000000000 - 1029 338 TIP3 H2 -6.8529352153 8.2072546252 -10.3515455609 SOLV 337 0.0000000000 - 1030 339 TIP3 OH2 2.4558847847 9.2216446252 1.8110444391 SOLV 338 0.0000000000 - 1031 339 TIP3 H1 1.5394647847 9.4838146252 1.7234144391 SOLV 338 0.0000000000 - 1032 339 TIP3 H2 2.7913847847 9.2185446252 0.9145744391 SOLV 338 0.0000000000 - 1033 340 TIP3 OH2 1.0579847847 12.9717446252 -4.0932255609 SOLV 339 0.0000000000 - 1034 340 TIP3 H1 0.2604247847 12.5567646252 -4.4217255609 SOLV 339 0.0000000000 - 1035 340 TIP3 H2 1.5030947847 12.2811146252 -3.6021755609 SOLV 339 0.0000000000 - 1036 341 TIP3 OH2 -11.1685152153 11.5641046252 -12.4068355609 SOLV 340 0.0000000000 - 1037 341 TIP3 H1 -11.2132552153 12.5034146252 -12.2281355609 SOLV 340 0.0000000000 - 1038 341 TIP3 H2 -12.0561952153 11.3285946252 -12.6766255609 SOLV 340 0.0000000000 - 1039 342 TIP3 OH2 -10.3603152153 6.3457646252 -3.7337355609 SOLV 341 0.0000000000 - 1040 342 TIP3 H1 -10.5893352153 6.4050146252 -4.6612355609 SOLV 341 0.0000000000 - 1041 342 TIP3 H2 -10.8029752153 5.5543146252 -3.4273255609 SOLV 341 0.0000000000 - 1042 343 TIP3 OH2 -7.4549852153 12.9181546252 1.5052944391 SOLV 342 0.0000000000 - 1043 343 TIP3 H1 -8.0733752153 13.5928146252 1.7857644391 SOLV 342 0.0000000000 - 1044 343 TIP3 H2 -7.1108652153 13.2395446252 0.6719144391 SOLV 342 0.0000000000 - 1045 344 TIP3 OH2 -5.6728752153 13.2686246252 -12.5883455609 SOLV 343 0.0000000000 - 1046 344 TIP3 H1 -5.8533752153 13.1137446252 -13.5155155609 SOLV 343 0.0000000000 - 1047 344 TIP3 H2 -4.7228252153 13.3764946252 -12.5435555609 SOLV 343 0.0000000000 - 1048 345 TIP3 OH2 -7.1156152153 10.2732346252 2.5876044391 SOLV 344 0.0000000000 - 1049 345 TIP3 H1 -6.9655252153 9.5443646252 1.9855744391 SOLV 344 0.0000000000 - 1050 345 TIP3 H2 -7.1133752153 11.0504046252 2.0288244391 SOLV 344 0.0000000000 - 1051 346 TIP3 OH2 -6.7030452153 8.6428146252 0.0803444391 SOLV 345 0.0000000000 - 1052 346 TIP3 H1 -6.1672952153 9.0944846252 -0.5717255609 SOLV 345 0.0000000000 - 1053 346 TIP3 H2 -7.5550852153 8.5347946252 -0.3422455609 SOLV 345 0.0000000000 - 1054 347 TIP3 OH2 -0.7055852153 11.8976146252 5.3483944391 SOLV 346 0.0000000000 - 1055 347 TIP3 H1 -0.5134552153 10.9665546252 5.2368444391 SOLV 346 0.0000000000 - 1056 347 TIP3 H2 0.1520447847 12.3225646252 5.3379344391 SOLV 346 0.0000000000 - 1057 348 TIP3 OH2 -8.6369852153 11.4715846252 4.4991644391 SOLV 347 0.0000000000 - 1058 348 TIP3 H1 -9.4040852153 10.9390646252 4.2889244391 SOLV 347 0.0000000000 - 1059 348 TIP3 H2 -7.9580852153 11.1616246252 3.8997944391 SOLV 347 0.0000000000 - 1060 349 TIP3 OH2 -5.8974952153 6.0993846252 0.5117044391 SOLV 348 0.0000000000 - 1061 349 TIP3 H1 -5.9955352153 7.0457046252 0.4063244391 SOLV 348 0.0000000000 - 1062 349 TIP3 H2 -6.6398752153 5.7267646252 0.0360544391 SOLV 348 0.0000000000 - 1063 350 TIP3 OH2 -4.6334452153 10.4209246252 4.0755444391 SOLV 349 0.0000000000 - 1064 350 TIP3 H1 -4.8689052153 10.2015946252 4.9770344391 SOLV 349 0.0000000000 - 1065 350 TIP3 H2 -5.4167552153 10.2140446252 3.5657944391 SOLV 349 0.0000000000 - 1066 351 TIP3 OH2 -1.9177852153 9.5482746252 3.1508944391 SOLV 350 0.0000000000 - 1067 351 TIP3 H1 -2.8652452153 9.5802446252 3.2832244391 SOLV 350 0.0000000000 - 1068 351 TIP3 H2 -1.6051152153 8.9229846252 3.8047144391 SOLV 350 0.0000000000 - 1069 352 TIP3 OH2 -0.2836352153 8.1823846252 5.1560844391 SOLV 351 0.0000000000 - 1070 352 TIP3 H1 -0.3804552153 7.2301146252 5.1502744391 SOLV 351 0.0000000000 - 1071 352 TIP3 H2 -0.6053252153 8.4510646252 6.0166344391 SOLV 351 0.0000000000 - 1072 353 TIP3 OH2 -10.4567052153 9.3919646252 4.2036344391 SOLV 352 0.0000000000 - 1073 353 TIP3 H1 -10.2449652153 8.6855746252 3.5933844391 SOLV 352 0.0000000000 - 1074 353 TIP3 H2 -10.5679552153 8.9545646252 5.0477544391 SOLV 352 0.0000000000 - 1075 354 TIP3 OH2 -5.6756852153 5.3931246252 3.1829844391 SOLV 353 0.0000000000 - 1076 354 TIP3 H1 -4.9638452153 4.7533446252 3.1688944391 SOLV 353 0.0000000000 - 1077 354 TIP3 H2 -5.7766452153 5.6599546252 2.2692944391 SOLV 353 0.0000000000 - 1078 355 TIP3 OH2 -5.3219352153 7.0759646252 5.2366144391 SOLV 354 0.0000000000 - 1079 355 TIP3 H1 -5.4537152153 6.6003446252 4.4164644391 SOLV 354 0.0000000000 - 1080 355 TIP3 H2 -5.9211952153 7.8203246252 5.1813244391 SOLV 354 0.0000000000 - 1081 356 TIP3 OH2 3.1870047847 11.6860046252 -12.4020855609 SOLV 355 0.0000000000 - 1082 356 TIP3 H1 3.2834447847 12.3527046252 -13.0821155609 SOLV 355 0.0000000000 - 1083 356 TIP3 H2 3.0469647847 10.8706346252 -12.8835355609 SOLV 355 0.0000000000 - 1084 357 TIP3 OH2 2.3564747847 13.0662446252 -6.7810555609 SOLV 356 0.0000000000 - 1085 357 TIP3 H1 2.2063547847 12.1211046252 -6.8012755609 SOLV 356 0.0000000000 - 1086 357 TIP3 H2 2.0029247847 13.3473846252 -5.9371455609 SOLV 356 0.0000000000 - 1087 358 TIP3 OH2 4.7094747847 12.9391546252 3.5423144391 SOLV 357 0.0000000000 - 1088 358 TIP3 H1 3.8461447847 12.5603646252 3.3767844391 SOLV 357 0.0000000000 - 1089 358 TIP3 H2 5.3138447847 12.2006346252 3.4678944391 SOLV 357 0.0000000000 - 1090 359 TIP3 OH2 2.4343847847 9.0939846252 -13.2845355609 SOLV 358 0.0000000000 - 1091 359 TIP3 H1 3.0449647847 8.7226646252 -12.6477155609 SOLV 358 0.0000000000 - 1092 359 TIP3 H2 1.5975347847 8.6726746252 -13.0885355609 SOLV 358 0.0000000000 - 1093 360 TIP3 OH2 2.0669547847 10.6488246252 -8.3185455609 SOLV 359 0.0000000000 - 1094 360 TIP3 H1 2.3466647847 9.7418646252 -8.1943755609 SOLV 359 0.0000000000 - 1095 360 TIP3 H2 2.8261247847 11.0829746252 -8.7076255609 SOLV 359 0.0000000000 - 1096 361 TIP3 OH2 2.6787847847 11.2305646252 -2.8826555609 SOLV 360 0.0000000000 - 1097 361 TIP3 H1 3.6115847847 11.4425546252 -2.9170555609 SOLV 360 0.0000000000 - 1098 361 TIP3 H2 2.4435347847 11.3317746252 -1.9603555609 SOLV 360 0.0000000000 - 1099 362 TIP3 OH2 2.7079747847 11.9670946252 -0.1067155609 SOLV 361 0.0000000000 - 1100 362 TIP3 H1 1.8651047847 12.2351346252 0.2592644391 SOLV 361 0.0000000000 - 1101 362 TIP3 H2 3.1504047847 12.7892846252 -0.3176055609 SOLV 361 0.0000000000 - 1102 363 TIP3 OH2 -13.0108052153 10.4149646252 3.3702044391 SOLV 362 0.0000000000 - 1103 363 TIP3 H1 -12.0913152153 10.2927946252 3.6065144391 SOLV 362 0.0000000000 - 1104 363 TIP3 H2 -13.4603552153 9.6649346252 3.7595544391 SOLV 362 0.0000000000 - 1105 364 TIP3 OH2 4.9911347847 5.9471146252 5.2467844391 SOLV 363 0.0000000000 - 1106 364 TIP3 H1 5.3408347847 5.2934646252 4.6412544391 SOLV 363 0.0000000000 - 1107 364 TIP3 H2 5.1380847847 6.7845246252 4.8070444391 SOLV 363 0.0000000000 - 1108 365 TIP3 OH2 2.6804347847 7.9117546252 -8.2703455609 SOLV 364 0.0000000000 - 1109 365 TIP3 H1 2.8629347847 7.4629046252 -7.4448455609 SOLV 364 0.0000000000 - 1110 365 TIP3 H2 2.0807247847 7.3271946252 -8.7338855609 SOLV 364 0.0000000000 - 1111 366 TIP3 OH2 -11.7895552153 8.7271246252 -3.7385055609 SOLV 365 0.0000000000 - 1112 366 TIP3 H1 -11.3443952153 7.9353746252 -3.4365355609 SOLV 365 0.0000000000 - 1113 366 TIP3 H2 -11.3232552153 9.4436446252 -3.3079455609 SOLV 365 0.0000000000 - 1114 367 TIP3 OH2 -13.4855252153 11.7264246252 -2.6694855609 SOLV 366 0.0000000000 - 1115 367 TIP3 H1 -12.9935452153 11.5054746252 -3.4602855609 SOLV 366 0.0000000000 - 1116 367 TIP3 H2 -13.1234352153 12.5667646252 -2.3885355609 SOLV 366 0.0000000000 - 1117 368 TIP3 OH2 4.5108547847 8.0565746252 3.5959144391 SOLV 367 0.0000000000 - 1118 368 TIP3 H1 3.5934247847 8.3272846252 3.5602644391 SOLV 367 0.0000000000 - 1119 368 TIP3 H2 4.6337947847 7.5214146252 2.8118844391 SOLV 367 0.0000000000 - 1120 369 TIP3 OH2 4.5470547847 7.9795646252 -11.7423155609 SOLV 368 0.0000000000 - 1121 369 TIP3 H1 4.9593147847 7.2581346252 -12.2175155609 SOLV 368 0.0000000000 - 1122 369 TIP3 H2 5.2287047847 8.6490246252 -11.6838855609 SOLV 368 0.0000000000 - 1123 370 TIP3 OH2 -13.1718752153 7.9843346252 -8.6152455609 SOLV 369 0.0000000000 - 1124 370 TIP3 H1 -14.0970352153 8.1929946252 -8.7446955609 SOLV 369 0.0000000000 - 1125 370 TIP3 H2 -12.7178852153 8.4684146252 -9.3050155609 SOLV 369 0.0000000000 - 1126 371 TIP3 OH2 3.5114447847 6.1462046252 1.4149944391 SOLV 370 0.0000000000 - 1127 371 TIP3 H1 2.6987947847 6.4712346252 1.0274644391 SOLV 370 0.0000000000 - 1128 371 TIP3 H2 3.7442947847 5.3860546252 0.8819044391 SOLV 370 0.0000000000 - 1129 372 TIP3 OH2 -3.0587052153 7.5952646252 -4.2621855609 SOLV 371 0.0000000000 - 1130 372 TIP3 H1 -3.7330252153 6.9658246252 -4.0066055609 SOLV 371 0.0000000000 - 1131 372 TIP3 H2 -2.4947852153 7.1111546252 -4.8653955609 SOLV 371 0.0000000000 - 1132 373 TIP3 OH2 2.0840147847 5.7026646252 -4.1494755609 SOLV 372 0.0000000000 - 1133 373 TIP3 H1 2.6877747847 6.2502046252 -4.6513755609 SOLV 372 0.0000000000 - 1134 373 TIP3 H2 1.2142147847 6.0217046252 -4.3900655609 SOLV 372 0.0000000000 - 1135 374 TIP3 OH2 3.8110547847 6.8415346252 -5.8163855609 SOLV 373 0.0000000000 - 1136 374 TIP3 H1 4.4228047847 6.3271046252 -6.3430255609 SOLV 373 0.0000000000 - 1137 374 TIP3 H2 4.1933947847 7.7187446252 -5.7929455609 SOLV 373 0.0000000000 - 1138 375 TIP3 OH2 -10.7319552153 6.2292946252 -6.4401955609 SOLV 374 0.0000000000 - 1139 375 TIP3 H1 -11.5089752153 5.9947846252 -6.9476055609 SOLV 374 0.0000000000 - 1140 375 TIP3 H2 -10.2015952153 5.4325046252 -6.4313955609 SOLV 374 0.0000000000 - 1141 376 TIP3 OH2 -11.8956152153 6.0271046252 -10.6365855609 SOLV 375 0.0000000000 - 1142 376 TIP3 H1 -11.4565452153 6.6381546252 -11.2282355609 SOLV 375 0.0000000000 - 1143 376 TIP3 H2 -12.5293752153 6.5655146252 -10.1625855609 SOLV 375 0.0000000000 - 1144 377 TIP3 OH2 -6.1526952153 6.1560046252 -6.6268855609 SOLV 376 0.0000000000 - 1145 377 TIP3 H1 -5.2783552153 6.5444346252 -6.6564555609 SOLV 376 0.0000000000 - 1146 377 TIP3 H2 -6.2886152153 5.9407846252 -5.7041655609 SOLV 376 0.0000000000 - 1147 378 TIP3 OH2 -0.5958552153 6.1859846252 -4.9777155609 SOLV 377 0.0000000000 - 1148 378 TIP3 H1 -0.5196952153 6.2811446252 -5.9271155609 SOLV 377 0.0000000000 - 1149 378 TIP3 H2 -0.8709352153 5.2782746252 -4.8488055609 SOLV 377 0.0000000000 - 1150 379 TIP3 OH2 0.7574047847 6.2117646252 -9.2852155609 SOLV 378 0.0000000000 - 1151 379 TIP3 H1 0.0545147847 6.8266846252 -9.4950755609 SOLV 378 0.0000000000 - 1152 379 TIP3 H2 0.3125447847 5.3744346252 -9.1541255609 SOLV 378 0.0000000000 - 1153 380 TIP3 OH2 -10.0347052153 7.9432546252 -12.1941755609 SOLV 379 0.0000000000 - 1154 380 TIP3 H1 -9.5433652153 7.3134946252 -12.7216255609 SOLV 379 0.0000000000 - 1155 380 TIP3 H2 -9.4110752153 8.2391946252 -11.5310555609 SOLV 379 0.0000000000 - 1156 381 TIP3 OH2 -5.0086952153 8.2364046252 -9.7371255609 SOLV 380 0.0000000000 - 1157 381 TIP3 H1 -4.8305652153 7.5897246252 -9.0542655609 SOLV 380 0.0000000000 - 1158 381 TIP3 H2 -5.0620752153 9.0701746252 -9.2700155609 SOLV 380 0.0000000000 - 1159 382 TIP3 OH2 -10.7741552153 6.7434846252 3.0774244391 SOLV 381 0.0000000000 - 1160 382 TIP3 H1 -11.1403352153 5.9777446252 3.5198944391 SOLV 381 0.0000000000 - 1161 382 TIP3 H2 -9.8613052153 6.7725046252 3.3639344391 SOLV 381 0.0000000000 - 1162 383 TIP3 OH2 -8.8010752153 6.0939246252 4.6131344391 SOLV 382 0.0000000000 - 1163 383 TIP3 H1 -7.9027152153 5.8199446252 4.4284744391 SOLV 382 0.0000000000 - 1164 383 TIP3 H2 -9.1877652153 5.3515246252 5.0773944391 SOLV 382 0.0000000000 - 1165 384 TIP3 OH2 -0.3798452153 5.4264546252 4.7954144391 SOLV 383 0.0000000000 - 1166 384 TIP3 H1 -0.3031252153 5.0005246252 5.6491844391 SOLV 383 0.0000000000 - 1167 384 TIP3 H2 0.5138147847 5.4399246252 4.4527644391 SOLV 383 0.0000000000 - 1168 385 TIP3 OH2 6.0372947847 12.3649546252 -7.5418455609 SOLV 384 0.0000000000 - 1169 385 TIP3 H1 5.5896347847 13.2108246252 -7.5601955609 SOLV 384 0.0000000000 - 1170 385 TIP3 H2 5.4764147847 11.7853746252 -8.0573355609 SOLV 384 0.0000000000 - 1171 386 TIP3 OH2 10.8204047847 9.5686146252 -5.0565655609 SOLV 385 0.0000000000 - 1172 386 TIP3 H1 10.8635147847 10.4284646252 -5.4749355609 SOLV 385 0.0000000000 - 1173 386 TIP3 H2 10.3628147847 9.0160846252 -5.6902455609 SOLV 385 0.0000000000 - 1174 387 TIP3 OH2 7.4405547847 11.9651946252 -4.2944255609 SOLV 386 0.0000000000 - 1175 387 TIP3 H1 8.0942147847 11.4153646252 -3.8624155609 SOLV 386 0.0000000000 - 1176 387 TIP3 H2 7.4644847847 11.6910946252 -5.2112255609 SOLV 386 0.0000000000 - 1177 388 TIP3 OH2 9.6305947847 8.4864546252 -0.9824855609 SOLV 387 0.0000000000 - 1178 388 TIP3 H1 9.4117647847 9.0165146252 -1.7488855609 SOLV 387 0.0000000000 - 1179 388 TIP3 H2 8.9626847847 8.7130046252 -0.3353455609 SOLV 387 0.0000000000 - 1180 389 TIP3 OH2 9.2243247847 10.3786346252 -3.0302655609 SOLV 388 0.0000000000 - 1181 389 TIP3 H1 9.8379547847 11.0113946252 -2.6570255609 SOLV 388 0.0000000000 - 1182 389 TIP3 H2 9.7363947847 9.9061346252 -3.6865755609 SOLV 388 0.0000000000 - 1183 390 TIP3 OH2 10.9258247847 6.6954146252 -2.7523655609 SOLV 389 0.0000000000 - 1184 390 TIP3 H1 10.0641947847 6.6082346252 -3.1600755609 SOLV 389 0.0000000000 - 1185 390 TIP3 H2 10.9033947847 7.5514246252 -2.3246055609 SOLV 389 0.0000000000 - 1186 391 TIP3 OH2 11.0168347847 11.6608646252 -1.6573455609 SOLV 390 0.0000000000 - 1187 391 TIP3 H1 10.3750447847 11.6205946252 -0.9483355609 SOLV 390 0.0000000000 - 1188 391 TIP3 H2 11.0540347847 12.5873346252 -1.8950455609 SOLV 390 0.0000000000 - 1189 392 TIP3 OH2 11.0137447847 11.8818746252 -6.7453455609 SOLV 391 0.0000000000 - 1190 392 TIP3 H1 10.1210347847 11.5414846252 -6.8039655609 SOLV 391 0.0000000000 - 1191 392 TIP3 H2 11.4644047847 11.5049646252 -7.5010255609 SOLV 391 0.0000000000 - 1192 393 TIP3 OH2 8.7668847847 11.9812146252 0.2098544391 SOLV 392 0.0000000000 - 1193 393 TIP3 H1 8.7288247847 12.3813746252 1.0785644391 SOLV 392 0.0000000000 - 1194 393 TIP3 H2 8.2759947847 11.1644546252 0.3001444391 SOLV 392 0.0000000000 - 1195 394 TIP3 OH2 12.1326247847 9.3554446252 -12.9915455609 SOLV 393 0.0000000000 - 1196 394 TIP3 H1 11.7016947847 8.9104546252 -12.2618055609 SOLV 393 0.0000000000 - 1197 394 TIP3 H2 11.4144947847 9.7270746252 -13.5037955609 SOLV 393 0.0000000000 - 1198 395 TIP3 OH2 5.3749647847 9.0973946252 -5.9396755609 SOLV 394 0.0000000000 - 1199 395 TIP3 H1 6.0057347847 9.0686046252 -5.2202855609 SOLV 394 0.0000000000 - 1200 395 TIP3 H2 5.8243947847 8.6722646252 -6.6700855609 SOLV 394 0.0000000000 - 1201 396 TIP3 OH2 6.6491747847 9.8435946252 -10.5156355609 SOLV 395 0.0000000000 - 1202 396 TIP3 H1 7.1233447847 10.4345846252 -11.1005455609 SOLV 395 0.0000000000 - 1203 396 TIP3 H2 5.9318147847 10.3738846252 -10.1686255609 SOLV 395 0.0000000000 - 1204 397 TIP3 OH2 8.4236147847 10.9382546252 -6.8321755609 SOLV 396 0.0000000000 - 1205 397 TIP3 H1 7.5344147847 11.0378046252 -7.1722155609 SOLV 396 0.0000000000 - 1206 397 TIP3 H2 8.7201047847 10.0965546252 -7.1783855609 SOLV 396 0.0000000000 - 1207 398 TIP3 OH2 12.0767947847 10.9385146252 -9.1757155609 SOLV 397 0.0000000000 - 1208 398 TIP3 H1 13.0083447847 11.0675146252 -8.9974055609 SOLV 397 0.0000000000 - 1209 398 TIP3 H2 11.8618247847 11.6079446252 -9.8252455609 SOLV 397 0.0000000000 - 1210 399 TIP3 OH2 10.7508147847 12.1327346252 -11.6091055609 SOLV 398 0.0000000000 - 1211 399 TIP3 H1 10.2083247847 11.7531146252 -12.3003455609 SOLV 398 0.0000000000 - 1212 399 TIP3 H2 11.5843047847 12.3272046252 -12.0376955609 SOLV 398 0.0000000000 - 1213 400 TIP3 OH2 9.9172147847 8.2335346252 -7.3534955609 SOLV 399 0.0000000000 - 1214 400 TIP3 H1 9.6001647847 7.3310646252 -7.3889555609 SOLV 399 0.0000000000 - 1215 400 TIP3 H2 10.6986247847 8.2352746252 -7.9063355609 SOLV 399 0.0000000000 - 1216 401 TIP3 OH2 7.8528447847 9.2072646252 0.9694844391 SOLV 400 0.0000000000 - 1217 401 TIP3 H1 6.9600747847 9.5458046252 0.9018844391 SOLV 400 0.0000000000 - 1218 401 TIP3 H2 7.7541247847 8.3518746252 1.3875644391 SOLV 400 0.0000000000 - 1219 402 TIP3 OH2 11.1130347847 8.4725846252 -10.5832255609 SOLV 401 0.0000000000 - 1220 402 TIP3 H1 11.0295147847 9.3608946252 -10.2365855609 SOLV 401 0.0000000000 - 1221 402 TIP3 H2 12.0030647847 8.2072546252 -10.3515455609 SOLV 401 0.0000000000 - 1222 403 TIP3 OH2 7.6874847847 11.5641046252 -12.4068355609 SOLV 402 0.0000000000 - 1223 403 TIP3 H1 7.6427447847 12.5034146252 -12.2281355609 SOLV 402 0.0000000000 - 1224 403 TIP3 H2 6.7998047847 11.3285946252 -12.6766255609 SOLV 402 0.0000000000 - 1225 404 TIP3 OH2 8.4956847847 6.3457646252 -3.7337355609 SOLV 403 0.0000000000 - 1226 404 TIP3 H1 8.2666647847 6.4050146252 -4.6612355609 SOLV 403 0.0000000000 - 1227 404 TIP3 H2 8.0530247847 5.5543146252 -3.4273255609 SOLV 403 0.0000000000 - 1228 405 TIP3 OH2 11.4010147847 12.9181546252 1.5052944391 SOLV 404 0.0000000000 - 1229 405 TIP3 H1 10.7826247847 13.5928146252 1.7857644391 SOLV 404 0.0000000000 - 1230 405 TIP3 H2 11.7451347847 13.2395446252 0.6719144391 SOLV 404 0.0000000000 - 1231 406 TIP3 OH2 11.7403847847 10.2732346252 2.5876044391 SOLV 405 0.0000000000 - 1232 406 TIP3 H1 11.8904747847 9.5443646252 1.9855744391 SOLV 405 0.0000000000 - 1233 406 TIP3 H2 11.7426247847 11.0504046252 2.0288244391 SOLV 405 0.0000000000 - 1234 407 TIP3 OH2 12.1529547847 8.6428146252 0.0803444391 SOLV 406 0.0000000000 - 1235 407 TIP3 H1 12.6887047847 9.0944846252 -0.5717255609 SOLV 406 0.0000000000 - 1236 407 TIP3 H2 11.3009147847 8.5347946252 -0.3422455609 SOLV 406 0.0000000000 - 1237 408 TIP3 OH2 10.2190147847 11.4715846252 4.4991644391 SOLV 407 0.0000000000 - 1238 408 TIP3 H1 9.4519147847 10.9390646252 4.2889244391 SOLV 407 0.0000000000 - 1239 408 TIP3 H2 10.8979147847 11.1616246252 3.8997944391 SOLV 407 0.0000000000 - 1240 409 TIP3 OH2 12.9585047847 6.0993846252 0.5117044391 SOLV 408 0.0000000000 - 1241 409 TIP3 H1 12.8604647847 7.0457046252 0.4063244391 SOLV 408 0.0000000000 - 1242 409 TIP3 H2 12.2161247847 5.7267646252 0.0360544391 SOLV 408 0.0000000000 - 1243 410 TIP3 OH2 8.3992947847 9.3919646252 4.2036344391 SOLV 409 0.0000000000 - 1244 410 TIP3 H1 8.6110347847 8.6855746252 3.5933844391 SOLV 409 0.0000000000 - 1245 410 TIP3 H2 8.2880447847 8.9545646252 5.0477544391 SOLV 409 0.0000000000 - 1246 411 TIP3 OH2 13.1803147847 5.3931246252 3.1829844391 SOLV 410 0.0000000000 - 1247 411 TIP3 H1 13.8921547847 4.7533446252 3.1688944391 SOLV 410 0.0000000000 - 1248 411 TIP3 H2 13.0793547847 5.6599546252 2.2692944391 SOLV 410 0.0000000000 - 1249 412 TIP3 OH2 5.8451947847 10.4149646252 3.3702044391 SOLV 411 0.0000000000 - 1250 412 TIP3 H1 6.7646847847 10.2927946252 3.6065144391 SOLV 411 0.0000000000 - 1251 412 TIP3 H2 5.3956447847 9.6649346252 3.7595544391 SOLV 411 0.0000000000 - 1252 413 TIP3 OH2 7.0664447847 8.7271246252 -3.7385055609 SOLV 412 0.0000000000 - 1253 413 TIP3 H1 7.5116047847 7.9353746252 -3.4365355609 SOLV 412 0.0000000000 - 1254 413 TIP3 H2 7.5327447847 9.4436446252 -3.3079455609 SOLV 412 0.0000000000 - 1255 414 TIP3 OH2 5.3704747847 11.7264246252 -2.6694855609 SOLV 413 0.0000000000 - 1256 414 TIP3 H1 5.8624547847 11.5054746252 -3.4602855609 SOLV 413 0.0000000000 - 1257 414 TIP3 H2 5.7325647847 12.5667646252 -2.3885355609 SOLV 413 0.0000000000 - 1258 415 TIP3 OH2 5.6841247847 7.9843346252 -8.6152455609 SOLV 414 0.0000000000 - 1259 415 TIP3 H1 4.7589647847 8.1929946252 -8.7446955609 SOLV 414 0.0000000000 - 1260 415 TIP3 H2 6.1381147847 8.4684146252 -9.3050155609 SOLV 414 0.0000000000 - 1261 416 TIP3 OH2 5.6476647847 6.7222346252 -0.2709955609 SOLV 415 0.0000000000 - 1262 416 TIP3 H1 4.9827147847 6.4762646252 0.3720944391 SOLV 415 0.0000000000 - 1263 416 TIP3 H2 5.2047947847 7.3442746252 -0.8481955609 SOLV 415 0.0000000000 - 1264 417 TIP3 OH2 8.1240447847 6.2292946252 -6.4401955609 SOLV 416 0.0000000000 - 1265 417 TIP3 H1 7.3470247847 5.9947846252 -6.9476055609 SOLV 416 0.0000000000 - 1266 417 TIP3 H2 8.6544047847 5.4325046252 -6.4313955609 SOLV 416 0.0000000000 - 1267 418 TIP3 OH2 6.9603847847 6.0271046252 -10.6365855609 SOLV 417 0.0000000000 - 1268 418 TIP3 H1 7.3994547847 6.6381546252 -11.2282355609 SOLV 417 0.0000000000 - 1269 418 TIP3 H2 6.3266247847 6.5655146252 -10.1625855609 SOLV 417 0.0000000000 - 1270 419 TIP3 OH2 12.7033047847 6.1560046252 -6.6268855609 SOLV 418 0.0000000000 - 1271 419 TIP3 H1 13.5776447847 6.5444346252 -6.6564555609 SOLV 418 0.0000000000 - 1272 419 TIP3 H2 12.5673847847 5.9407846252 -5.7041655609 SOLV 418 0.0000000000 - 1273 420 TIP3 OH2 8.8212947847 7.9432546252 -12.1941755609 SOLV 419 0.0000000000 - 1274 420 TIP3 H1 9.3126347847 7.3134946252 -12.7216255609 SOLV 419 0.0000000000 - 1275 420 TIP3 H2 9.4449247847 8.2391946252 -11.5310555609 SOLV 419 0.0000000000 - 1276 421 TIP3 OH2 8.0818447847 6.7434846252 3.0774244391 SOLV 420 0.0000000000 - 1277 421 TIP3 H1 7.7156647847 5.9777446252 3.5198944391 SOLV 420 0.0000000000 - 1278 421 TIP3 H2 8.9946947847 6.7725046252 3.3639344391 SOLV 420 0.0000000000 - 1279 422 TIP3 OH2 10.0549247847 6.0939246252 4.6131344391 SOLV 421 0.0000000000 - 1280 422 TIP3 H1 10.9532847847 5.8199446252 4.4284744391 SOLV 421 0.0000000000 - 1281 422 TIP3 H2 9.6682347847 5.3515246252 5.0773944391 SOLV 421 0.0000000000 - 1282 423 TIP3 OH2 -1.6536952153 -3.4704753748 12.3745544391 SOLV 422 0.0000000000 - 1283 423 TIP3 H1 -1.5645852153 -2.5266553748 12.2422644391 SOLV 422 0.0000000000 - 1284 423 TIP3 H2 -2.2919352153 -3.7458353748 11.7164944391 SOLV 422 0.0000000000 - 1285 424 TIP3 OH2 -12.8187052153 -6.4910453748 11.3141544391 SOLV 423 0.0000000000 - 1286 424 TIP3 H1 -13.2663652153 -5.6451753748 11.2958044391 SOLV 423 0.0000000000 - 1287 424 TIP3 H2 -13.3795852153 -7.0706253748 10.7986644391 SOLV 423 0.0000000000 - 1288 425 TIP3 OH2 -12.1080952153 -4.3290853748 13.4399544391 SOLV 424 0.0000000000 - 1289 425 TIP3 H1 -11.8947452153 -5.0989253748 13.9672544391 SOLV 424 0.0000000000 - 1290 425 TIP3 H2 -11.3703352153 -4.2394153748 12.8367144391 SOLV 424 0.0000000000 - 1291 426 TIP3 OH2 -0.3133252153 -9.1568253748 12.2002644391 SOLV 425 0.0000000000 - 1292 426 TIP3 H1 0.3331047847 -9.4855053748 12.8250244391 SOLV 425 0.0000000000 - 1293 426 TIP3 H2 0.1966147847 -8.6389253748 11.5774044391 SOLV 425 0.0000000000 - 1294 427 TIP3 OH2 -1.8564252153 -0.8694353748 11.4174244391 SOLV 426 0.0000000000 - 1295 427 TIP3 H1 -2.1519152153 -1.1922053748 10.5661144391 SOLV 426 0.0000000000 - 1296 427 TIP3 H2 -2.1806452153 0.0302346252 11.4586844391 SOLV 426 0.0000000000 - 1297 428 TIP3 OH2 -12.1277452153 -1.0588853748 9.7299644391 SOLV 427 0.0000000000 - 1298 428 TIP3 H1 -12.3996552153 -0.8297853748 8.8412544391 SOLV 427 0.0000000000 - 1299 428 TIP3 H2 -12.0821752153 -0.2210053748 10.1904944391 SOLV 427 0.0000000000 - 1300 429 TIP3 OH2 -0.2506552153 2.3440546252 13.0679744391 SOLV 428 0.0000000000 - 1301 429 TIP3 H1 0.1745747847 1.6368446252 12.5829344391 SOLV 428 0.0000000000 - 1302 429 TIP3 H2 0.0663447847 3.1453246252 12.6511944391 SOLV 428 0.0000000000 - 1303 430 TIP3 OH2 0.9089947847 0.2449046252 11.5766344391 SOLV 429 0.0000000000 - 1304 430 TIP3 H1 0.6514747847 -0.4450853748 10.9652244391 SOLV 429 0.0000000000 - 1305 430 TIP3 H2 0.9800747847 -0.1979753748 12.4222244391 SOLV 429 0.0000000000 - 1306 431 TIP3 OH2 -2.9324452153 -4.2264753748 9.8265844391 SOLV 430 0.0000000000 - 1307 431 TIP3 H1 -3.6438952153 -3.6915053748 9.4746344391 SOLV 430 0.0000000000 - 1308 431 TIP3 H2 -2.2414852153 -4.1712653748 9.1664744391 SOLV 430 0.0000000000 - 1309 432 TIP3 OH2 -2.8785252153 -5.7690453748 6.8650844391 SOLV 431 0.0000000000 - 1310 432 TIP3 H1 -2.1775352153 -5.7463553748 7.5164844391 SOLV 431 0.0000000000 - 1311 432 TIP3 H2 -2.5762352153 -6.3970753748 6.2090144391 SOLV 431 0.0000000000 - 1312 433 TIP3 OH2 0.4733247847 -4.0171453748 10.7781744391 SOLV 432 0.0000000000 - 1313 433 TIP3 H1 -0.2585752153 -3.7887753748 11.3512344391 SOLV 432 0.0000000000 - 1314 433 TIP3 H2 0.9205447847 -4.7308753748 11.2329244391 SOLV 432 0.0000000000 - 1315 434 TIP3 OH2 -7.8813052153 -3.3865253748 12.6606744391 SOLV 433 0.0000000000 - 1316 434 TIP3 H1 -8.2117852153 -3.7571853748 11.8423744391 SOLV 433 0.0000000000 - 1317 434 TIP3 H2 -7.2928952153 -4.0571253748 13.0075044391 SOLV 433 0.0000000000 - 1318 435 TIP3 OH2 -0.6557252153 -4.8548553748 8.4632944391 SOLV 434 0.0000000000 - 1319 435 TIP3 H1 -0.0761752153 -4.7048253748 9.2101844391 SOLV 434 0.0000000000 - 1320 435 TIP3 H2 -0.2417252153 -4.3841153748 7.7399344391 SOLV 434 0.0000000000 - 1321 436 TIP3 OH2 -2.9292352153 1.8819946252 11.8986044391 SOLV 435 0.0000000000 - 1322 436 TIP3 H1 -2.4554752153 2.1776246252 12.6760244391 SOLV 435 0.0000000000 - 1323 436 TIP3 H2 -3.4923052153 2.6201546252 11.6655644391 SOLV 435 0.0000000000 - 1324 437 TIP3 OH2 3.0431147847 -13.1048153748 8.2762644391 SOLV 436 0.0000000000 - 1325 437 TIP3 H1 2.1431847847 -12.9659153748 8.5713244391 SOLV 436 0.0000000000 - 1326 437 TIP3 H2 3.2949547847 -12.2733553748 7.8744344391 SOLV 436 0.0000000000 - 1327 438 TIP3 OH2 -8.8910352153 -4.3170953748 10.2499544391 SOLV 437 0.0000000000 - 1328 438 TIP3 H1 -9.1829052153 -3.5489253748 9.7590844391 SOLV 437 0.0000000000 - 1329 438 TIP3 H2 -9.5655152153 -4.9764753748 10.0870944391 SOLV 437 0.0000000000 - 1330 439 TIP3 OH2 4.2322547847 1.2614246252 6.6526544391 SOLV 438 0.0000000000 - 1331 439 TIP3 H1 4.3056047847 2.2004446252 6.8231844391 SOLV 438 0.0000000000 - 1332 439 TIP3 H2 5.1377647847 0.9562846252 6.5963844391 SOLV 438 0.0000000000 - 1333 440 TIP3 OH2 -3.4569252153 4.8384646252 10.3135244391 SOLV 439 0.0000000000 - 1334 440 TIP3 H1 -3.5323252153 4.7171846252 9.3670444391 SOLV 439 0.0000000000 - 1335 440 TIP3 H2 -3.4240552153 5.7877346252 10.4319844391 SOLV 439 0.0000000000 - 1336 441 TIP3 OH2 -9.8035452153 3.6271646252 12.0944244391 SOLV 440 0.0000000000 - 1337 441 TIP3 H1 -9.6515052153 3.2792046252 12.9730744391 SOLV 440 0.0000000000 - 1338 441 TIP3 H2 -10.6545052153 3.2708946252 11.8391444391 SOLV 440 0.0000000000 - 1339 442 TIP3 OH2 -0.3553252153 3.9924846252 7.3157644391 SOLV 441 0.0000000000 - 1340 442 TIP3 H1 0.0195147847 3.2480946252 6.8450244391 SOLV 441 0.0000000000 - 1341 442 TIP3 H2 -0.3509552153 3.7225446252 8.2340944391 SOLV 441 0.0000000000 - 1342 443 TIP3 OH2 -0.6865152153 3.9181946252 10.0649844391 SOLV 442 0.0000000000 - 1343 443 TIP3 H1 -1.6215352153 4.0183846252 10.2436844391 SOLV 442 0.0000000000 - 1344 443 TIP3 H2 -0.4063252153 3.2087946252 10.6433044391 SOLV 442 0.0000000000 - 1345 444 TIP3 OH2 0.8215847847 -3.8220253748 6.0930844391 SOLV 443 0.0000000000 - 1346 444 TIP3 H1 0.8636647847 -4.0446353748 5.1630844391 SOLV 443 0.0000000000 - 1347 444 TIP3 H2 1.6707947847 -3.4233153748 6.2830744391 SOLV 443 0.0000000000 - 1348 445 TIP3 OH2 -3.6056652153 -9.9462053748 6.7634144391 SOLV 444 0.0000000000 - 1349 445 TIP3 H1 -3.8591852153 -9.9270453748 7.6862244391 SOLV 444 0.0000000000 - 1350 445 TIP3 H2 -3.8624552153 -10.8176653748 6.4620344391 SOLV 444 0.0000000000 - 1351 446 TIP3 OH2 -7.8422552153 -6.9741253748 12.1106544391 SOLV 445 0.0000000000 - 1352 446 TIP3 H1 -8.7349652153 -7.3145153748 12.0520344391 SOLV 445 0.0000000000 - 1353 446 TIP3 H2 -7.3915952153 -7.3510353748 11.3549744391 SOLV 445 0.0000000000 - 1354 447 TIP3 OH2 -2.3067052153 -6.5580953748 10.9277344391 SOLV 446 0.0000000000 - 1355 447 TIP3 H1 -2.7156752153 -5.7432353748 10.6362144391 SOLV 446 0.0000000000 - 1356 447 TIP3 H2 -1.5860852153 -6.6980853748 10.3134444391 SOLV 446 0.0000000000 - 1357 448 TIP3 OH2 -6.7233752153 -9.5005553748 5.8644544391 SOLV 447 0.0000000000 - 1358 448 TIP3 H1 -7.1543052153 -9.9455453748 6.5941944391 SOLV 447 0.0000000000 - 1359 448 TIP3 H2 -7.4415052153 -9.1289253748 5.3522044391 SOLV 447 0.0000000000 - 1360 449 TIP3 OH2 -13.4810352153 -9.7586053748 12.9163244391 SOLV 448 0.0000000000 - 1361 449 TIP3 H1 -12.8502652153 -9.7873953748 13.6357144391 SOLV 448 0.0000000000 - 1362 449 TIP3 H2 -13.0316052153 -10.1837353748 12.1859144391 SOLV 448 0.0000000000 - 1363 450 TIP3 OH2 -12.2068252153 -9.0124053748 8.3403644391 SOLV 449 0.0000000000 - 1364 450 TIP3 H1 -11.7326552153 -8.4214153748 7.7554544391 SOLV 449 0.0000000000 - 1365 450 TIP3 H2 -12.9241852153 -8.4821153748 8.6873744391 SOLV 449 0.0000000000 - 1366 451 TIP3 OH2 -10.4323852153 -7.9177453748 12.0238244391 SOLV 450 0.0000000000 - 1367 451 TIP3 H1 -11.3215852153 -7.8181953748 11.6837844391 SOLV 450 0.0000000000 - 1368 451 TIP3 H2 -10.1358952153 -8.7594453748 11.6776144391 SOLV 450 0.0000000000 - 1369 452 TIP3 OH2 -6.7792052153 -7.9174853748 9.6802844391 SOLV 451 0.0000000000 - 1370 452 TIP3 H1 -5.8476552153 -7.7884853748 9.8585944391 SOLV 451 0.0000000000 - 1371 452 TIP3 H2 -6.9941752153 -7.2480553748 9.0307544391 SOLV 451 0.0000000000 - 1372 453 TIP3 OH2 -8.1051852153 -6.7232653748 7.2468944391 SOLV 452 0.0000000000 - 1373 453 TIP3 H1 -8.6476752153 -7.1028853748 6.5556544391 SOLV 452 0.0000000000 - 1374 453 TIP3 H2 -7.2716952153 -6.5287953748 6.8183044391 SOLV 452 0.0000000000 - 1375 454 TIP3 OH2 -8.9387852153 -10.6224653748 11.5025044391 SOLV 453 0.0000000000 - 1376 454 TIP3 H1 -9.2558352153 -11.5249353748 11.4670444391 SOLV 453 0.0000000000 - 1377 454 TIP3 H2 -8.1573752153 -10.6207253748 10.9496644391 SOLV 453 0.0000000000 - 1378 455 TIP3 OH2 -4.7699052153 -2.1576953748 9.1827044391 SOLV 454 0.0000000000 - 1379 455 TIP3 H1 -5.5148052153 -2.6651653748 8.8604944391 SOLV 454 0.0000000000 - 1380 455 TIP3 H2 -4.9041852153 -2.1088953748 10.1291844391 SOLV 454 0.0000000000 - 1381 456 TIP3 OH2 -0.8722252153 -9.3437053748 7.3819644391 SOLV 455 0.0000000000 - 1382 456 TIP3 H1 -1.8108052153 -9.2321453748 7.2308444391 SOLV 455 0.0000000000 - 1383 456 TIP3 H2 -0.5750152153 -8.4870153748 7.6885344391 SOLV 455 0.0000000000 - 1384 457 TIP3 OH2 -0.1538752153 -7.4764353748 9.0427044391 SOLV 456 0.0000000000 - 1385 457 TIP3 H1 0.7380247847 -7.6139353748 9.3618244391 SOLV 456 0.0000000000 - 1386 457 TIP3 H2 -0.0975152153 -6.6858253748 8.5060544391 SOLV 456 0.0000000000 - 1387 458 TIP3 OH2 -2.6444952153 -0.6992653748 8.2081644391 SOLV 457 0.0000000000 - 1388 458 TIP3 H1 -2.9396552153 0.1275246252 8.5896444391 SOLV 457 0.0000000000 - 1389 458 TIP3 H2 -3.3474952153 -1.3185753748 8.4043044391 SOLV 457 0.0000000000 - 1390 459 TIP3 OH2 4.7309947847 -7.2670253748 8.7373744391 SOLV 458 0.0000000000 - 1391 459 TIP3 H1 4.1766247847 -7.6632253748 8.0651244391 SOLV 458 0.0000000000 - 1392 459 TIP3 H2 4.8313547847 -6.3565053748 8.4597044391 SOLV 458 0.0000000000 - 1393 460 TIP3 OH2 3.0261647847 1.5190146252 9.2025844391 SOLV 459 0.0000000000 - 1394 460 TIP3 H1 2.6532747847 0.6933946252 9.5116444391 SOLV 459 0.0000000000 - 1395 460 TIP3 H2 3.3035147847 1.3359546252 8.3049244391 SOLV 459 0.0000000000 - 1396 461 TIP3 OH2 -7.2701352153 0.6551246252 12.3566444391 SOLV 460 0.0000000000 - 1397 461 TIP3 H1 -6.7429152153 1.4285646252 12.1565244391 SOLV 460 0.0000000000 - 1398 461 TIP3 H2 -8.1502852153 0.8800446252 12.0550444391 SOLV 460 0.0000000000 - 1399 462 TIP3 OH2 -11.5153652153 -4.4824653748 6.9438844391 SOLV 461 0.0000000000 - 1400 462 TIP3 H1 -10.8993752153 -3.8557453748 7.3233644391 SOLV 461 0.0000000000 - 1401 462 TIP3 H2 -12.3771052153 -4.1664853748 7.2155344391 SOLV 461 0.0000000000 - 1402 463 TIP3 OH2 -5.8429052153 -1.6818853748 11.9330744391 SOLV 462 0.0000000000 - 1403 463 TIP3 H1 -6.0839052153 -0.7564453748 11.9746044391 SOLV 462 0.0000000000 - 1404 463 TIP3 H2 -6.5835452153 -2.1407553748 12.3294644391 SOLV 462 0.0000000000 - 1405 464 TIP3 OH2 -7.1598252153 3.3398746252 11.4782944391 SOLV 463 0.0000000000 - 1406 464 TIP3 H1 -8.1097752153 3.4456146252 11.5296244391 SOLV 463 0.0000000000 - 1407 464 TIP3 H2 -6.8080152153 4.1606146252 11.8230444391 SOLV 463 0.0000000000 - 1408 465 TIP3 OH2 0.4187247847 -0.5044053748 7.0226444391 SOLV 464 0.0000000000 - 1409 465 TIP3 H1 0.7720347847 -0.8844253748 7.8269944391 SOLV 464 0.0000000000 - 1410 465 TIP3 H2 -0.5299252153 -0.5979253748 7.1095744391 SOLV 464 0.0000000000 - 1411 466 TIP3 OH2 4.9221647847 3.9748446252 7.2236644391 SOLV 465 0.0000000000 - 1412 466 TIP3 H1 5.6659547847 4.5608946252 7.0838244391 SOLV 465 0.0000000000 - 1413 466 TIP3 H2 4.2279747847 4.5434246252 7.5569044391 SOLV 465 0.0000000000 - 1414 467 TIP3 OH2 1.2846547847 -1.8322053748 9.2494344391 SOLV 466 0.0000000000 - 1415 467 TIP3 H1 1.0074147847 -2.5602753748 9.8055444391 SOLV 466 0.0000000000 - 1416 467 TIP3 H2 2.2119547847 -1.7130053748 9.4546944391 SOLV 466 0.0000000000 - 1417 468 TIP3 OH2 -5.4904952153 0.6072046252 5.4696444391 SOLV 467 0.0000000000 - 1418 468 TIP3 H1 -5.2515152153 -0.1409853748 4.9225344391 SOLV 467 0.0000000000 - 1419 468 TIP3 H2 -5.7593652153 0.2193746252 6.3024244391 SOLV 467 0.0000000000 - 1420 469 TIP3 OH2 -6.5534352153 0.1775846252 7.9259044391 SOLV 468 0.0000000000 - 1421 469 TIP3 H1 -6.4066352153 -0.3424353748 8.7159944391 SOLV 468 0.0000000000 - 1422 469 TIP3 H2 -6.5562652153 1.0843446252 8.2324944391 SOLV 468 0.0000000000 - 1423 470 TIP3 OH2 -10.1003252153 -2.5700853748 8.4364444391 SOLV 469 0.0000000000 - 1424 470 TIP3 H1 -10.7863952153 -2.2178353748 9.0034144391 SOLV 469 0.0000000000 - 1425 470 TIP3 H2 -9.5775352153 -1.8071253748 8.1898744391 SOLV 469 0.0000000000 - 1426 471 TIP3 OH2 -1.4843252153 -10.2555353748 9.8125744391 SOLV 470 0.0000000000 - 1427 471 TIP3 H1 -1.2644952153 -9.7839953748 9.0091144391 SOLV 470 0.0000000000 - 1428 471 TIP3 H2 -0.9259252153 -9.8612753748 10.4826344391 SOLV 470 0.0000000000 - 1429 472 TIP3 OH2 -3.8157152153 1.8749446252 8.6753244391 SOLV 471 0.0000000000 - 1430 472 TIP3 H1 -4.6321052153 2.3719146252 8.7277544391 SOLV 471 0.0000000000 - 1431 472 TIP3 H2 -3.2860852153 2.3502946252 8.0352044391 SOLV 471 0.0000000000 - 1432 473 TIP3 OH2 -4.2843352153 -8.5276553748 10.6474144391 SOLV 472 0.0000000000 - 1433 473 TIP3 H1 -3.4720752153 -8.0233353748 10.6935844391 SOLV 472 0.0000000000 - 1434 473 TIP3 H2 -4.5290352153 -8.6726853748 11.5613744391 SOLV 472 0.0000000000 - 1435 474 TIP3 OH2 -3.4006652153 -11.4463553748 11.5855244391 SOLV 473 0.0000000000 - 1436 474 TIP3 H1 -3.7473152153 -10.8292953748 12.2299544391 SOLV 473 0.0000000000 - 1437 474 TIP3 H2 -2.7419752153 -10.9457853748 11.1040744391 SOLV 473 0.0000000000 - 1438 475 TIP3 OH2 -6.4774052153 2.9186646252 8.6570144391 SOLV 474 0.0000000000 - 1439 475 TIP3 H1 -6.3165352153 3.7184146252 8.1562744391 SOLV 474 0.0000000000 - 1440 475 TIP3 H2 -6.6746252153 3.2252646252 9.5420744391 SOLV 474 0.0000000000 - 1441 476 TIP3 OH2 -7.7429652153 -10.3834153748 8.2727744391 SOLV 475 0.0000000000 - 1442 476 TIP3 H1 -7.8264852153 -9.4951053748 8.6194144391 SOLV 475 0.0000000000 - 1443 476 TIP3 H2 -6.8529352153 -10.6487453748 8.5044544391 SOLV 475 0.0000000000 - 1444 477 TIP3 OH2 -9.4844352153 0.0438046252 7.3332244391 SOLV 476 0.0000000000 - 1445 477 TIP3 H1 -8.8922852153 0.7432846252 7.6094644391 SOLV 476 0.0000000000 - 1446 477 TIP3 H2 -9.0251352153 -0.3892453748 6.6136844391 SOLV 476 0.0000000000 - 1447 478 TIP3 OH2 -11.1685152153 -7.2918953748 6.4491644391 SOLV 477 0.0000000000 - 1448 478 TIP3 H1 -11.2132552153 -6.3525853748 6.6278644391 SOLV 477 0.0000000000 - 1449 478 TIP3 H2 -12.0561952153 -7.5274053748 6.1793744391 SOLV 477 0.0000000000 - 1450 479 TIP3 OH2 -11.4299852153 1.4304746252 11.2828444391 SOLV 478 0.0000000000 - 1451 479 TIP3 H1 -12.2621252153 1.9027446252 11.3099844391 SOLV 478 0.0000000000 - 1452 479 TIP3 H2 -10.8841552153 1.9402346252 10.6841544391 SOLV 478 0.0000000000 - 1453 480 TIP3 OH2 -3.4523152153 2.4703446252 5.6082444391 SOLV 479 0.0000000000 - 1454 480 TIP3 H1 -4.0962152153 1.8392046252 5.9296144391 SOLV 479 0.0000000000 - 1455 480 TIP3 H2 -2.6904852153 1.9391446252 5.3765944391 SOLV 479 0.0000000000 - 1456 481 TIP3 OH2 1.1519747847 2.2873346252 5.8420444391 SOLV 480 0.0000000000 - 1457 481 TIP3 H1 1.4350147847 1.4928546252 6.2947344391 SOLV 480 0.0000000000 - 1458 481 TIP3 H2 1.8917647847 2.5204346252 5.2811544391 SOLV 480 0.0000000000 - 1459 482 TIP3 OH2 -7.8932952153 -1.8031753748 5.6995344391 SOLV 481 0.0000000000 - 1460 482 TIP3 H1 -7.8288852153 -2.5972153748 6.2301744391 SOLV 481 0.0000000000 - 1461 482 TIP3 H2 -7.2403752153 -1.9218953748 5.0097344391 SOLV 481 0.0000000000 - 1462 483 TIP3 OH2 -2.5409552153 -0.7560053748 5.4353344391 SOLV 482 0.0000000000 - 1463 483 TIP3 H1 -2.8095452153 -0.5757953748 6.3362244391 SOLV 482 0.0000000000 - 1464 483 TIP3 H2 -2.7473952153 -1.6813853748 5.3039144391 SOLV 482 0.0000000000 - 1465 484 TIP3 OH2 -6.7439152153 -3.8305553748 8.0053344391 SOLV 483 0.0000000000 - 1466 484 TIP3 H1 -7.2037152153 -4.3147253748 8.6911844391 SOLV 483 0.0000000000 - 1467 484 TIP3 H2 -6.4890452153 -4.4990153748 7.3693844391 SOLV 483 0.0000000000 - 1468 485 TIP3 OH2 -5.6728752153 -5.5873753748 6.2676544391 SOLV 484 0.0000000000 - 1469 485 TIP3 H1 -5.8533752153 -5.7422553748 5.3404844391 SOLV 484 0.0000000000 - 1470 485 TIP3 H2 -4.7228252153 -5.4795053748 6.3124444391 SOLV 484 0.0000000000 - 1471 486 TIP3 OH2 3.7169547847 -3.2329553748 5.7134644391 SOLV 485 0.0000000000 - 1472 486 TIP3 H1 3.4434347847 -3.6574053748 4.9002944391 SOLV 485 0.0000000000 - 1473 486 TIP3 H2 3.7563647847 -2.3015053748 5.4965044391 SOLV 485 0.0000000000 - 1474 487 TIP3 OH2 -5.7757052153 5.1029946252 7.2690144391 SOLV 486 0.0000000000 - 1475 487 TIP3 H1 -4.8426352153 5.2608646252 7.4128544391 SOLV 486 0.0000000000 - 1476 487 TIP3 H2 -6.0398252153 5.7782946252 6.6441644391 SOLV 486 0.0000000000 - 1477 488 TIP3 OH2 -12.2072152153 -0.2606253748 6.7518244391 SOLV 487 0.0000000000 - 1478 488 TIP3 H1 -11.2932952153 -0.1817353748 7.0252144391 SOLV 487 0.0000000000 - 1479 488 TIP3 H2 -12.1999052153 -0.9476653748 6.0853844391 SOLV 487 0.0000000000 - 1480 489 TIP3 OH2 4.1752347847 -2.3641453748 9.6885044391 SOLV 488 0.0000000000 - 1481 489 TIP3 H1 5.0253747847 -1.9430553748 9.8156644391 SOLV 488 0.0000000000 - 1482 489 TIP3 H2 4.1807447847 -3.1041353748 10.2956444391 SOLV 488 0.0000000000 - 1483 490 TIP3 OH2 4.5697947847 -4.3104053748 11.5120744391 SOLV 489 0.0000000000 - 1484 490 TIP3 H1 3.8432547847 -4.7901453748 11.9098344391 SOLV 489 0.0000000000 - 1485 490 TIP3 H2 5.1511247847 -4.1049353748 12.2442344391 SOLV 489 0.0000000000 - 1486 491 TIP3 OH2 4.8381047847 -4.4095553748 7.9032044391 SOLV 490 0.0000000000 - 1487 491 TIP3 H1 4.3162147847 -4.0531453748 7.1842944391 SOLV 490 0.0000000000 - 1488 491 TIP3 H2 4.8050247847 -3.7347753748 8.5812944391 SOLV 490 0.0000000000 - 1489 492 TIP3 OH2 3.1870047847 -7.1699953748 6.4539144391 SOLV 491 0.0000000000 - 1490 492 TIP3 H1 3.2834447847 -6.5032953748 5.7738844391 SOLV 491 0.0000000000 - 1491 492 TIP3 H2 3.0469647847 -7.9853653748 5.9724644391 SOLV 491 0.0000000000 - 1492 493 TIP3 OH2 2.3564747847 -5.7897553748 12.0749444391 SOLV 492 0.0000000000 - 1493 493 TIP3 H1 2.2063547847 -6.7348953748 12.0547244391 SOLV 492 0.0000000000 - 1494 493 TIP3 H2 2.0029247847 -5.5086153748 12.9188544391 SOLV 492 0.0000000000 - 1495 494 TIP3 OH2 2.4343847847 -9.7620153748 5.5714644391 SOLV 493 0.0000000000 - 1496 494 TIP3 H1 3.0449647847 -10.1333353748 6.2082844391 SOLV 493 0.0000000000 - 1497 494 TIP3 H2 1.5975347847 -10.1833253748 5.7674644391 SOLV 493 0.0000000000 - 1498 495 TIP3 OH2 2.0669547847 -8.2071753748 10.5374544391 SOLV 494 0.0000000000 - 1499 495 TIP3 H1 2.3466647847 -9.1141353748 10.6616244391 SOLV 494 0.0000000000 - 1500 495 TIP3 H2 2.8261247847 -7.7730253748 10.1483744391 SOLV 494 0.0000000000 - 1501 496 TIP3 OH2 2.6804347847 -10.9442453748 10.5856544391 SOLV 495 0.0000000000 - 1502 496 TIP3 H1 2.8629347847 -11.3930953748 11.4111544391 SOLV 495 0.0000000000 - 1503 496 TIP3 H2 2.0807247847 -11.5288053748 10.1221144391 SOLV 495 0.0000000000 - 1504 497 TIP3 OH2 4.5470547847 -10.8764353748 7.1136844391 SOLV 496 0.0000000000 - 1505 497 TIP3 H1 4.9593147847 -11.5978653748 6.6384844391 SOLV 496 0.0000000000 - 1506 497 TIP3 H2 5.2287047847 -10.2069753748 7.1721144391 SOLV 496 0.0000000000 - 1507 498 TIP3 OH2 -13.1718752153 -10.8716653748 10.2407544391 SOLV 497 0.0000000000 - 1508 498 TIP3 H1 -14.0970352153 -10.6630053748 10.1113044391 SOLV 497 0.0000000000 - 1509 498 TIP3 H2 -12.7178852153 -10.3875853748 9.5509844391 SOLV 497 0.0000000000 - 1510 499 TIP3 OH2 1.5988447847 4.1125046252 12.1864944391 SOLV 498 0.0000000000 - 1511 499 TIP3 H1 2.2511347847 3.7647146252 11.5784044391 SOLV 498 0.0000000000 - 1512 499 TIP3 H2 2.1092247847 4.6008246252 12.8324644391 SOLV 498 0.0000000000 - 1513 500 TIP3 OH2 3.8110547847 -12.0144653748 13.0396144391 SOLV 499 0.0000000000 - 1514 500 TIP3 H1 4.4228047847 -12.5288953748 12.5129744391 SOLV 499 0.0000000000 - 1515 500 TIP3 H2 4.1933947847 -11.1372553748 13.0630544391 SOLV 499 0.0000000000 - 1516 501 TIP3 OH2 -10.7319552153 -12.6267053748 12.4158044391 SOLV 500 0.0000000000 - 1517 501 TIP3 H1 -11.5089752153 -12.8612153748 11.9083944391 SOLV 500 0.0000000000 - 1518 501 TIP3 H2 -10.2015952153 -13.4234953748 12.4246044391 SOLV 500 0.0000000000 - 1519 502 TIP3 OH2 -11.8956152153 -12.8288953748 8.2194144391 SOLV 501 0.0000000000 - 1520 502 TIP3 H1 -11.4565452153 -12.2178453748 7.6277644391 SOLV 501 0.0000000000 - 1521 502 TIP3 H2 -12.5293752153 -12.2904853748 8.6934144391 SOLV 501 0.0000000000 - 1522 503 TIP3 OH2 -6.1526952153 -12.6999953748 12.2291144391 SOLV 502 0.0000000000 - 1523 503 TIP3 H1 -5.2783552153 -12.3115653748 12.1995444391 SOLV 502 0.0000000000 - 1524 503 TIP3 H2 -6.2886152153 -12.9152153748 13.1518344391 SOLV 502 0.0000000000 - 1525 504 TIP3 OH2 0.7574047847 -12.6442353748 9.5707844391 SOLV 503 0.0000000000 - 1526 504 TIP3 H1 0.0545147847 -12.0293153748 9.3609244391 SOLV 503 0.0000000000 - 1527 504 TIP3 H2 0.3125447847 -13.4815653748 9.7018744391 SOLV 503 0.0000000000 - 1528 505 TIP3 OH2 -11.9946652153 3.1193246252 9.1169244391 SOLV 504 0.0000000000 - 1529 505 TIP3 H1 -12.6796752153 3.0812146252 8.4494344391 SOLV 504 0.0000000000 - 1530 505 TIP3 H2 -11.9909452153 4.0320846252 9.4051344391 SOLV 504 0.0000000000 - 1531 506 TIP3 OH2 -10.0347052153 -10.9127453748 6.6618244391 SOLV 505 0.0000000000 - 1532 506 TIP3 H1 -9.5433652153 -11.5425053748 6.1343744391 SOLV 505 0.0000000000 - 1533 506 TIP3 H2 -9.4110752153 -10.6168053748 7.3249444391 SOLV 505 0.0000000000 - 1534 507 TIP3 OH2 -5.0086952153 -10.6195953748 9.1188744391 SOLV 506 0.0000000000 - 1535 507 TIP3 H1 -4.8305652153 -11.2662753748 9.8017344391 SOLV 506 0.0000000000 - 1536 507 TIP3 H2 -5.0620752153 -9.7858253748 9.5859844391 SOLV 506 0.0000000000 - 1537 508 TIP3 OH2 -3.1303152153 4.3288146252 7.5145444391 SOLV 507 0.0000000000 - 1538 508 TIP3 H1 -2.2642952153 4.6955546252 7.3363644391 SOLV 507 0.0000000000 - 1539 508 TIP3 H2 -3.3770352153 3.8896146252 6.7006244391 SOLV 507 0.0000000000 - 1540 509 TIP3 OH2 3.5786447847 3.8918446252 10.1936544391 SOLV 508 0.0000000000 - 1541 509 TIP3 H1 3.3843547847 3.1440546252 9.6286144391 SOLV 508 0.0000000000 - 1542 509 TIP3 H2 3.5396547847 4.6498546252 9.6104444391 SOLV 508 0.0000000000 - 1543 510 TIP3 OH2 -10.1765452153 4.0394046252 6.1421344391 SOLV 509 0.0000000000 - 1544 510 TIP3 H1 -10.4440852153 4.3256946252 7.0154444391 SOLV 509 0.0000000000 - 1545 510 TIP3 H2 -9.4052852153 3.4933246252 6.2943844391 SOLV 509 0.0000000000 - 1546 511 TIP3 OH2 6.0372947847 -6.4910453748 11.3141544391 SOLV 510 0.0000000000 - 1547 511 TIP3 H1 5.5896347847 -5.6451753748 11.2958044391 SOLV 510 0.0000000000 - 1548 511 TIP3 H2 5.4764147847 -7.0706253748 10.7986644391 SOLV 510 0.0000000000 - 1549 512 TIP3 OH2 6.7479047847 -4.3290853748 13.4399544391 SOLV 511 0.0000000000 - 1550 512 TIP3 H1 6.9612547847 -5.0989253748 13.9672544391 SOLV 511 0.0000000000 - 1551 512 TIP3 H2 7.4856647847 -4.2394153748 12.8367144391 SOLV 511 0.0000000000 - 1552 513 TIP3 OH2 6.7282547847 -1.0588853748 9.7299644391 SOLV 512 0.0000000000 - 1553 513 TIP3 H1 6.4563447847 -0.8297853748 8.8412544391 SOLV 512 0.0000000000 - 1554 513 TIP3 H2 6.7738247847 -0.2210053748 10.1904944391 SOLV 512 0.0000000000 - 1555 514 TIP3 OH2 10.9746947847 -3.3865253748 12.6606744391 SOLV 513 0.0000000000 - 1556 514 TIP3 H1 10.6442147847 -3.7571853748 11.8423744391 SOLV 513 0.0000000000 - 1557 514 TIP3 H2 11.5631047847 -4.0571253748 13.0075044391 SOLV 513 0.0000000000 - 1558 515 TIP3 OH2 9.9649647847 -4.3170953748 10.2499544391 SOLV 514 0.0000000000 - 1559 515 TIP3 H1 9.6730947847 -3.5489253748 9.7590844391 SOLV 514 0.0000000000 - 1560 515 TIP3 H2 9.2904847847 -4.9764753748 10.0870944391 SOLV 514 0.0000000000 - 1561 516 TIP3 OH2 9.0524547847 3.6271646252 12.0944244391 SOLV 515 0.0000000000 - 1562 516 TIP3 H1 9.2044947847 3.2792046252 12.9730744391 SOLV 515 0.0000000000 - 1563 516 TIP3 H2 8.2014947847 3.2708946252 11.8391444391 SOLV 515 0.0000000000 - 1564 517 TIP3 OH2 11.0137447847 -6.9741253748 12.1106544391 SOLV 516 0.0000000000 - 1565 517 TIP3 H1 10.1210347847 -7.3145153748 12.0520344391 SOLV 516 0.0000000000 - 1566 517 TIP3 H2 11.4644047847 -7.3510353748 11.3549744391 SOLV 516 0.0000000000 - 1567 518 TIP3 OH2 12.1326247847 -9.5005553748 5.8644544391 SOLV 517 0.0000000000 - 1568 518 TIP3 H1 11.7016947847 -9.9455453748 6.5941944391 SOLV 517 0.0000000000 - 1569 518 TIP3 H2 11.4144947847 -9.1289253748 5.3522044391 SOLV 517 0.0000000000 - 1570 519 TIP3 OH2 5.3749647847 -9.7586053748 12.9163244391 SOLV 518 0.0000000000 - 1571 519 TIP3 H1 6.0057347847 -9.7873953748 13.6357144391 SOLV 518 0.0000000000 - 1572 519 TIP3 H2 5.8243947847 -10.1837353748 12.1859144391 SOLV 518 0.0000000000 - 1573 520 TIP3 OH2 6.6491747847 -9.0124053748 8.3403644391 SOLV 519 0.0000000000 - 1574 520 TIP3 H1 7.1233447847 -8.4214153748 7.7554544391 SOLV 519 0.0000000000 - 1575 520 TIP3 H2 5.9318147847 -8.4821153748 8.6873744391 SOLV 519 0.0000000000 - 1576 521 TIP3 OH2 8.4236147847 -7.9177453748 12.0238244391 SOLV 520 0.0000000000 - 1577 521 TIP3 H1 7.5344147847 -7.8181953748 11.6837844391 SOLV 520 0.0000000000 - 1578 521 TIP3 H2 8.7201047847 -8.7594453748 11.6776144391 SOLV 520 0.0000000000 - 1579 522 TIP3 OH2 12.0767947847 -7.9174853748 9.6802844391 SOLV 521 0.0000000000 - 1580 522 TIP3 H1 13.0083447847 -7.7884853748 9.8585944391 SOLV 521 0.0000000000 - 1581 522 TIP3 H2 11.8618247847 -7.2480553748 9.0307544391 SOLV 521 0.0000000000 - 1582 523 TIP3 OH2 10.7508147847 -6.7232653748 7.2468944391 SOLV 522 0.0000000000 - 1583 523 TIP3 H1 10.2083247847 -7.1028853748 6.5556544391 SOLV 522 0.0000000000 - 1584 523 TIP3 H2 11.5843047847 -6.5287953748 6.8183044391 SOLV 522 0.0000000000 - 1585 524 TIP3 OH2 9.9172147847 -10.6224653748 11.5025044391 SOLV 523 0.0000000000 - 1586 524 TIP3 H1 9.6001647847 -11.5249353748 11.4670444391 SOLV 523 0.0000000000 - 1587 524 TIP3 H2 10.6986247847 -10.6207253748 10.9496644391 SOLV 523 0.0000000000 - 1588 525 TIP3 OH2 11.5858647847 0.6551246252 12.3566444391 SOLV 524 0.0000000000 - 1589 525 TIP3 H1 12.1130847847 1.4285646252 12.1565244391 SOLV 524 0.0000000000 - 1590 525 TIP3 H2 10.7057147847 0.8800446252 12.0550444391 SOLV 524 0.0000000000 - 1591 526 TIP3 OH2 7.3406347847 -4.4824653748 6.9438844391 SOLV 525 0.0000000000 - 1592 526 TIP3 H1 7.9566247847 -3.8557453748 7.3233644391 SOLV 525 0.0000000000 - 1593 526 TIP3 H2 6.4788947847 -4.1664853748 7.2155344391 SOLV 525 0.0000000000 - 1594 527 TIP3 OH2 13.0130947847 -1.6818853748 11.9330744391 SOLV 526 0.0000000000 - 1595 527 TIP3 H1 12.7720947847 -0.7564453748 11.9746044391 SOLV 526 0.0000000000 - 1596 527 TIP3 H2 12.2724547847 -2.1407553748 12.3294644391 SOLV 526 0.0000000000 - 1597 528 TIP3 OH2 11.6961747847 3.3398746252 11.4782944391 SOLV 527 0.0000000000 - 1598 528 TIP3 H1 10.7462247847 3.4456146252 11.5296244391 SOLV 527 0.0000000000 - 1599 528 TIP3 H2 12.0479847847 4.1606146252 11.8230444391 SOLV 527 0.0000000000 - 1600 529 TIP3 OH2 13.3655047847 0.6072046252 5.4696444391 SOLV 528 0.0000000000 - 1601 529 TIP3 H1 13.6044847847 -0.1409853748 4.9225344391 SOLV 528 0.0000000000 - 1602 529 TIP3 H2 13.0966347847 0.2193746252 6.3024244391 SOLV 528 0.0000000000 - 1603 530 TIP3 OH2 12.3025647847 0.1775846252 7.9259044391 SOLV 529 0.0000000000 - 1604 530 TIP3 H1 12.4493647847 -0.3424353748 8.7159944391 SOLV 529 0.0000000000 - 1605 530 TIP3 H2 12.2997347847 1.0843446252 8.2324944391 SOLV 529 0.0000000000 - 1606 531 TIP3 OH2 8.7556747847 -2.5700853748 8.4364444391 SOLV 530 0.0000000000 - 1607 531 TIP3 H1 8.0696047847 -2.2178353748 9.0034144391 SOLV 530 0.0000000000 - 1608 531 TIP3 H2 9.2784647847 -1.8071253748 8.1898744391 SOLV 530 0.0000000000 - 1609 532 TIP3 OH2 12.3785947847 2.9186646252 8.6570144391 SOLV 531 0.0000000000 - 1610 532 TIP3 H1 12.5394647847 3.7184146252 8.1562744391 SOLV 531 0.0000000000 - 1611 532 TIP3 H2 12.1813747847 3.2252646252 9.5420744391 SOLV 531 0.0000000000 - 1612 533 TIP3 OH2 11.1130347847 -10.3834153748 8.2727744391 SOLV 532 0.0000000000 - 1613 533 TIP3 H1 11.0295147847 -9.4951053748 8.6194144391 SOLV 532 0.0000000000 - 1614 533 TIP3 H2 12.0030647847 -10.6487453748 8.5044544391 SOLV 532 0.0000000000 - 1615 534 TIP3 OH2 9.3715647847 0.0438046252 7.3332244391 SOLV 533 0.0000000000 - 1616 534 TIP3 H1 9.9637147847 0.7432846252 7.6094644391 SOLV 533 0.0000000000 - 1617 534 TIP3 H2 9.8308647847 -0.3892453748 6.6136844391 SOLV 533 0.0000000000 - 1618 535 TIP3 OH2 7.6874847847 -7.2918953748 6.4491644391 SOLV 534 0.0000000000 - 1619 535 TIP3 H1 7.6427447847 -6.3525853748 6.6278644391 SOLV 534 0.0000000000 - 1620 535 TIP3 H2 6.7998047847 -7.5274053748 6.1793744391 SOLV 534 0.0000000000 - 1621 536 TIP3 OH2 7.4260147847 1.4304746252 11.2828444391 SOLV 535 0.0000000000 - 1622 536 TIP3 H1 6.5938747847 1.9027446252 11.3099844391 SOLV 535 0.0000000000 - 1623 536 TIP3 H2 7.9718447847 1.9402346252 10.6841544391 SOLV 535 0.0000000000 - 1624 537 TIP3 OH2 10.9627047847 -1.8031753748 5.6995344391 SOLV 536 0.0000000000 - 1625 537 TIP3 H1 11.0271147847 -2.5972153748 6.2301744391 SOLV 536 0.0000000000 - 1626 537 TIP3 H2 11.6156247847 -1.9218953748 5.0097344391 SOLV 536 0.0000000000 - 1627 538 TIP3 OH2 12.1120847847 -3.8305553748 8.0053344391 SOLV 537 0.0000000000 - 1628 538 TIP3 H1 11.6522847847 -4.3147253748 8.6911844391 SOLV 537 0.0000000000 - 1629 538 TIP3 H2 12.3669547847 -4.4990153748 7.3693844391 SOLV 537 0.0000000000 - 1630 539 TIP3 OH2 13.0802947847 5.1029946252 7.2690144391 SOLV 538 0.0000000000 - 1631 539 TIP3 H1 14.0133647847 5.2608646252 7.4128544391 SOLV 538 0.0000000000 - 1632 539 TIP3 H2 12.8161747847 5.7782946252 6.6441644391 SOLV 538 0.0000000000 - 1633 540 TIP3 OH2 6.6487847847 -0.2606253748 6.7518244391 SOLV 539 0.0000000000 - 1634 540 TIP3 H1 7.5627047847 -0.1817353748 7.0252144391 SOLV 539 0.0000000000 - 1635 540 TIP3 H2 6.6560947847 -0.9476653748 6.0853844391 SOLV 539 0.0000000000 - 1636 541 TIP3 OH2 5.2978447847 5.1322246252 11.8292144391 SOLV 540 0.0000000000 - 1637 541 TIP3 H1 4.6505547847 4.6703946252 11.2963344391 SOLV 540 0.0000000000 - 1638 541 TIP3 H2 5.6523047847 4.4605546252 12.4118344391 SOLV 540 0.0000000000 - 1639 542 TIP3 OH2 5.6841247847 -10.8716653748 10.2407544391 SOLV 541 0.0000000000 - 1640 542 TIP3 H1 4.7589647847 -10.6630053748 10.1113044391 SOLV 541 0.0000000000 - 1641 542 TIP3 H2 6.1381147847 -10.3875853748 9.5509844391 SOLV 541 0.0000000000 - 1642 543 TIP3 OH2 8.1240447847 -12.6267053748 12.4158044391 SOLV 542 0.0000000000 - 1643 543 TIP3 H1 7.3470247847 -12.8612153748 11.9083944391 SOLV 542 0.0000000000 - 1644 543 TIP3 H2 8.6544047847 -13.4234953748 12.4246044391 SOLV 542 0.0000000000 - 1645 544 TIP3 OH2 6.9603847847 -12.8288953748 8.2194144391 SOLV 543 0.0000000000 - 1646 544 TIP3 H1 7.3994547847 -12.2178453748 7.6277644391 SOLV 543 0.0000000000 - 1647 544 TIP3 H2 6.3266247847 -12.2904853748 8.6934144391 SOLV 543 0.0000000000 - 1648 545 TIP3 OH2 12.7033047847 -12.6999953748 12.2291144391 SOLV 544 0.0000000000 - 1649 545 TIP3 H1 13.5776447847 -12.3115653748 12.1995444391 SOLV 544 0.0000000000 - 1650 545 TIP3 H2 12.5673847847 -12.9152153748 13.1518344391 SOLV 544 0.0000000000 - 1651 546 TIP3 OH2 6.8613347847 3.1193246252 9.1169244391 SOLV 545 0.0000000000 - 1652 546 TIP3 H1 6.1763247847 3.0812146252 8.4494344391 SOLV 545 0.0000000000 - 1653 546 TIP3 H2 6.8650547847 4.0320846252 9.4051344391 SOLV 545 0.0000000000 - 1654 547 TIP3 OH2 8.8212947847 -10.9127453748 6.6618244391 SOLV 546 0.0000000000 - 1655 547 TIP3 H1 9.3126347847 -11.5425053748 6.1343744391 SOLV 546 0.0000000000 - 1656 547 TIP3 H2 9.4449247847 -10.6168053748 7.3249444391 SOLV 546 0.0000000000 - 1657 548 TIP3 OH2 8.6794547847 4.0394046252 6.1421344391 SOLV 547 0.0000000000 - 1658 548 TIP3 H1 8.4119147847 4.3256946252 7.0154444391 SOLV 547 0.0000000000 - 1659 548 TIP3 H2 9.4507147847 3.4933246252 6.2943844391 SOLV 547 0.0000000000 - 1660 549 TIP3 OH2 -12.8187052153 12.3649546252 11.3141544391 SOLV 548 0.0000000000 - 1661 549 TIP3 H1 -13.2663652153 13.2108246252 11.2958044391 SOLV 548 0.0000000000 - 1662 549 TIP3 H2 -13.3795852153 11.7853746252 10.7986644391 SOLV 548 0.0000000000 - 1663 550 TIP3 OH2 -0.3133252153 9.6991746252 12.2002644391 SOLV 549 0.0000000000 - 1664 550 TIP3 H1 0.3331047847 9.3704946252 12.8250244391 SOLV 549 0.0000000000 - 1665 550 TIP3 H2 0.1966147847 10.2170746252 11.5774044391 SOLV 549 0.0000000000 - 1666 551 TIP3 OH2 -2.8785252153 13.0869546252 6.8650844391 SOLV 550 0.0000000000 - 1667 551 TIP3 H1 -2.1775352153 13.1096446252 7.5164844391 SOLV 550 0.0000000000 - 1668 551 TIP3 H2 -2.5762352153 12.4589246252 6.2090144391 SOLV 550 0.0000000000 - 1669 552 TIP3 OH2 3.0431147847 5.7511846252 8.2762644391 SOLV 551 0.0000000000 - 1670 552 TIP3 H1 2.1431847847 5.8900846252 8.5713244391 SOLV 551 0.0000000000 - 1671 552 TIP3 H2 3.2949547847 6.5826446252 7.8744344391 SOLV 551 0.0000000000 - 1672 553 TIP3 OH2 -3.6056652153 8.9097946252 6.7634144391 SOLV 552 0.0000000000 - 1673 553 TIP3 H1 -3.8591852153 8.9289546252 7.6862244391 SOLV 552 0.0000000000 - 1674 553 TIP3 H2 -3.8624552153 8.0383346252 6.4620344391 SOLV 552 0.0000000000 - 1675 554 TIP3 OH2 -7.8422552153 11.8818746252 12.1106544391 SOLV 553 0.0000000000 - 1676 554 TIP3 H1 -8.7349652153 11.5414846252 12.0520344391 SOLV 553 0.0000000000 - 1677 554 TIP3 H2 -7.3915952153 11.5049646252 11.3549744391 SOLV 553 0.0000000000 - 1678 555 TIP3 OH2 -2.3067052153 12.2979046252 10.9277344391 SOLV 554 0.0000000000 - 1679 555 TIP3 H1 -2.7156752153 13.1127646252 10.6362144391 SOLV 554 0.0000000000 - 1680 555 TIP3 H2 -1.5860852153 12.1579146252 10.3134444391 SOLV 554 0.0000000000 - 1681 556 TIP3 OH2 -6.7233752153 9.3554446252 5.8644544391 SOLV 555 0.0000000000 - 1682 556 TIP3 H1 -7.1543052153 8.9104546252 6.5941944391 SOLV 555 0.0000000000 - 1683 556 TIP3 H2 -7.4415052153 9.7270746252 5.3522044391 SOLV 555 0.0000000000 - 1684 557 TIP3 OH2 -13.4810352153 9.0973946252 12.9163244391 SOLV 556 0.0000000000 - 1685 557 TIP3 H1 -12.8502652153 9.0686046252 13.6357144391 SOLV 556 0.0000000000 - 1686 557 TIP3 H2 -13.0316052153 8.6722646252 12.1859144391 SOLV 556 0.0000000000 - 1687 558 TIP3 OH2 -12.2068252153 9.8435946252 8.3403644391 SOLV 557 0.0000000000 - 1688 558 TIP3 H1 -11.7326552153 10.4345846252 7.7554544391 SOLV 557 0.0000000000 - 1689 558 TIP3 H2 -12.9241852153 10.3738846252 8.6873744391 SOLV 557 0.0000000000 - 1690 559 TIP3 OH2 -10.4323852153 10.9382546252 12.0238244391 SOLV 558 0.0000000000 - 1691 559 TIP3 H1 -11.3215852153 11.0378046252 11.6837844391 SOLV 558 0.0000000000 - 1692 559 TIP3 H2 -10.1358952153 10.0965546252 11.6776144391 SOLV 558 0.0000000000 - 1693 560 TIP3 OH2 -6.7792052153 10.9385146252 9.6802844391 SOLV 559 0.0000000000 - 1694 560 TIP3 H1 -5.8476552153 11.0675146252 9.8585944391 SOLV 559 0.0000000000 - 1695 560 TIP3 H2 -6.9941752153 11.6079446252 9.0307544391 SOLV 559 0.0000000000 - 1696 561 TIP3 OH2 -8.1051852153 12.1327346252 7.2468944391 SOLV 560 0.0000000000 - 1697 561 TIP3 H1 -8.6476752153 11.7531146252 6.5556544391 SOLV 560 0.0000000000 - 1698 561 TIP3 H2 -7.2716952153 12.3272046252 6.8183044391 SOLV 560 0.0000000000 - 1699 562 TIP3 OH2 -8.9387852153 8.2335346252 11.5025044391 SOLV 561 0.0000000000 - 1700 562 TIP3 H1 -9.2558352153 7.3310646252 11.4670444391 SOLV 561 0.0000000000 - 1701 562 TIP3 H2 -8.1573752153 8.2352746252 10.9496644391 SOLV 561 0.0000000000 - 1702 563 TIP3 OH2 -0.8722252153 9.5122946252 7.3819644391 SOLV 562 0.0000000000 - 1703 563 TIP3 H1 -1.8108052153 9.6238546252 7.2308444391 SOLV 562 0.0000000000 - 1704 563 TIP3 H2 -0.5750152153 10.3689846252 7.6885344391 SOLV 562 0.0000000000 - 1705 564 TIP3 OH2 -0.1538752153 11.3795646252 9.0427044391 SOLV 563 0.0000000000 - 1706 564 TIP3 H1 0.7380247847 11.2420646252 9.3618244391 SOLV 563 0.0000000000 - 1707 564 TIP3 H2 -0.0975152153 12.1701746252 8.5060544391 SOLV 563 0.0000000000 - 1708 565 TIP3 OH2 4.7309947847 11.5889746252 8.7373744391 SOLV 564 0.0000000000 - 1709 565 TIP3 H1 4.1766247847 11.1927746252 8.0651244391 SOLV 564 0.0000000000 - 1710 565 TIP3 H2 4.8313547847 12.4994946252 8.4597044391 SOLV 564 0.0000000000 - 1711 566 TIP3 OH2 -1.4843252153 8.6004646252 9.8125744391 SOLV 565 0.0000000000 - 1712 566 TIP3 H1 -1.2644952153 9.0720046252 9.0091144391 SOLV 565 0.0000000000 - 1713 566 TIP3 H2 -0.9259252153 8.9947246252 10.4826344391 SOLV 565 0.0000000000 - 1714 567 TIP3 OH2 -4.2843352153 10.3283446252 10.6474144391 SOLV 566 0.0000000000 - 1715 567 TIP3 H1 -3.4720752153 10.8326646252 10.6935844391 SOLV 566 0.0000000000 - 1716 567 TIP3 H2 -4.5290352153 10.1833146252 11.5613744391 SOLV 566 0.0000000000 - 1717 568 TIP3 OH2 -3.4006652153 7.4096446252 11.5855244391 SOLV 567 0.0000000000 - 1718 568 TIP3 H1 -3.7473152153 8.0267046252 12.2299544391 SOLV 567 0.0000000000 - 1719 568 TIP3 H2 -2.7419752153 7.9102146252 11.1040744391 SOLV 567 0.0000000000 - 1720 569 TIP3 OH2 -7.7429652153 8.4725846252 8.2727744391 SOLV 568 0.0000000000 - 1721 569 TIP3 H1 -7.8264852153 9.3608946252 8.6194144391 SOLV 568 0.0000000000 - 1722 569 TIP3 H2 -6.8529352153 8.2072546252 8.5044544391 SOLV 568 0.0000000000 - 1723 570 TIP3 OH2 -11.1685152153 11.5641046252 6.4491644391 SOLV 569 0.0000000000 - 1724 570 TIP3 H1 -11.2132552153 12.5034146252 6.6278644391 SOLV 569 0.0000000000 - 1725 570 TIP3 H2 -12.0561952153 11.3285946252 6.1793744391 SOLV 569 0.0000000000 - 1726 571 TIP3 OH2 -5.6728752153 13.2686246252 6.2676544391 SOLV 570 0.0000000000 - 1727 571 TIP3 H1 -5.8533752153 13.1137446252 5.3404844391 SOLV 570 0.0000000000 - 1728 571 TIP3 H2 -4.7228252153 13.3764946252 6.3124444391 SOLV 570 0.0000000000 - 1729 572 TIP3 OH2 3.1870047847 11.6860046252 6.4539144391 SOLV 571 0.0000000000 - 1730 572 TIP3 H1 3.2834447847 12.3527046252 5.7738844391 SOLV 571 0.0000000000 - 1731 572 TIP3 H2 3.0469647847 10.8706346252 5.9724644391 SOLV 571 0.0000000000 - 1732 573 TIP3 OH2 2.3564747847 13.0662446252 12.0749444391 SOLV 572 0.0000000000 - 1733 573 TIP3 H1 2.2063547847 12.1211046252 12.0547244391 SOLV 572 0.0000000000 - 1734 573 TIP3 H2 2.0029247847 13.3473846252 12.9188544391 SOLV 572 0.0000000000 - 1735 574 TIP3 OH2 2.4343847847 9.0939846252 5.5714644391 SOLV 573 0.0000000000 - 1736 574 TIP3 H1 3.0449647847 8.7226646252 6.2082844391 SOLV 573 0.0000000000 - 1737 574 TIP3 H2 1.5975347847 8.6726746252 5.7674644391 SOLV 573 0.0000000000 - 1738 575 TIP3 OH2 2.0669547847 10.6488246252 10.5374544391 SOLV 574 0.0000000000 - 1739 575 TIP3 H1 2.3466647847 9.7418646252 10.6616244391 SOLV 574 0.0000000000 - 1740 575 TIP3 H2 2.8261247847 11.0829746252 10.1483744391 SOLV 574 0.0000000000 - 1741 576 TIP3 OH2 2.6804347847 7.9117546252 10.5856544391 SOLV 575 0.0000000000 - 1742 576 TIP3 H1 2.8629347847 7.4629046252 11.4111544391 SOLV 575 0.0000000000 - 1743 576 TIP3 H2 2.0807247847 7.3271946252 10.1221144391 SOLV 575 0.0000000000 - 1744 577 TIP3 OH2 4.5470547847 7.9795646252 7.1136844391 SOLV 576 0.0000000000 - 1745 577 TIP3 H1 4.9593147847 7.2581346252 6.6384844391 SOLV 576 0.0000000000 - 1746 577 TIP3 H2 5.2287047847 8.6490246252 7.1721144391 SOLV 576 0.0000000000 - 1747 578 TIP3 OH2 -13.1718752153 7.9843346252 10.2407544391 SOLV 577 0.0000000000 - 1748 578 TIP3 H1 -14.0970352153 8.1929946252 10.1113044391 SOLV 577 0.0000000000 - 1749 578 TIP3 H2 -12.7178852153 8.4684146252 9.5509844391 SOLV 577 0.0000000000 - 1750 579 TIP3 OH2 3.8110547847 6.8415346252 13.0396144391 SOLV 578 0.0000000000 - 1751 579 TIP3 H1 4.4228047847 6.3271046252 12.5129744391 SOLV 578 0.0000000000 - 1752 579 TIP3 H2 4.1933947847 7.7187446252 13.0630544391 SOLV 578 0.0000000000 - 1753 580 TIP3 OH2 -10.7319552153 6.2292946252 12.4158044391 SOLV 579 0.0000000000 - 1754 580 TIP3 H1 -11.5089752153 5.9947846252 11.9083944391 SOLV 579 0.0000000000 - 1755 580 TIP3 H2 -10.2015952153 5.4325046252 12.4246044391 SOLV 579 0.0000000000 - 1756 581 TIP3 OH2 -11.8956152153 6.0271046252 8.2194144391 SOLV 580 0.0000000000 - 1757 581 TIP3 H1 -11.4565452153 6.6381546252 7.6277644391 SOLV 580 0.0000000000 - 1758 581 TIP3 H2 -12.5293752153 6.5655146252 8.6934144391 SOLV 580 0.0000000000 - 1759 582 TIP3 OH2 -6.1526952153 6.1560046252 12.2291144391 SOLV 581 0.0000000000 - 1760 582 TIP3 H1 -5.2783552153 6.5444346252 12.1995444391 SOLV 581 0.0000000000 - 1761 582 TIP3 H2 -6.2886152153 5.9407846252 13.1518344391 SOLV 581 0.0000000000 - 1762 583 TIP3 OH2 0.7574047847 6.2117646252 9.5707844391 SOLV 582 0.0000000000 - 1763 583 TIP3 H1 0.0545147847 6.8266846252 9.3609244391 SOLV 582 0.0000000000 - 1764 583 TIP3 H2 0.3125447847 5.3744346252 9.7018744391 SOLV 582 0.0000000000 - 1765 584 TIP3 OH2 -10.0347052153 7.9432546252 6.6618244391 SOLV 583 0.0000000000 - 1766 584 TIP3 H1 -9.5433652153 7.3134946252 6.1343744391 SOLV 583 0.0000000000 - 1767 584 TIP3 H2 -9.4110752153 8.2391946252 7.3249444391 SOLV 583 0.0000000000 - 1768 585 TIP3 OH2 -5.0086952153 8.2364046252 9.1188744391 SOLV 584 0.0000000000 - 1769 585 TIP3 H1 -4.8305652153 7.5897246252 9.8017344391 SOLV 584 0.0000000000 - 1770 585 TIP3 H2 -5.0620752153 9.0701746252 9.5859844391 SOLV 584 0.0000000000 - 1771 586 TIP3 OH2 6.0372947847 12.3649546252 11.3141544391 SOLV 585 0.0000000000 - 1772 586 TIP3 H1 5.5896347847 13.2108246252 11.2958044391 SOLV 585 0.0000000000 - 1773 586 TIP3 H2 5.4764147847 11.7853746252 10.7986644391 SOLV 585 0.0000000000 - 1774 587 TIP3 OH2 11.0137447847 11.8818746252 12.1106544391 SOLV 586 0.0000000000 - 1775 587 TIP3 H1 10.1210347847 11.5414846252 12.0520344391 SOLV 586 0.0000000000 - 1776 587 TIP3 H2 11.4644047847 11.5049646252 11.3549744391 SOLV 586 0.0000000000 - 1777 588 TIP3 OH2 12.1326247847 9.3554446252 5.8644544391 SOLV 587 0.0000000000 - 1778 588 TIP3 H1 11.7016947847 8.9104546252 6.5941944391 SOLV 587 0.0000000000 - 1779 588 TIP3 H2 11.4144947847 9.7270746252 5.3522044391 SOLV 587 0.0000000000 - 1780 589 TIP3 OH2 5.3749647847 9.0973946252 12.9163244391 SOLV 588 0.0000000000 - 1781 589 TIP3 H1 6.0057347847 9.0686046252 13.6357144391 SOLV 588 0.0000000000 - 1782 589 TIP3 H2 5.8243947847 8.6722646252 12.1859144391 SOLV 588 0.0000000000 - 1783 590 TIP3 OH2 6.6491747847 9.8435946252 8.3403644391 SOLV 589 0.0000000000 - 1784 590 TIP3 H1 7.1233447847 10.4345846252 7.7554544391 SOLV 589 0.0000000000 - 1785 590 TIP3 H2 5.9318147847 10.3738846252 8.6873744391 SOLV 589 0.0000000000 - 1786 591 TIP3 OH2 8.4236147847 10.9382546252 12.0238244391 SOLV 590 0.0000000000 - 1787 591 TIP3 H1 7.5344147847 11.0378046252 11.6837844391 SOLV 590 0.0000000000 - 1788 591 TIP3 H2 8.7201047847 10.0965546252 11.6776144391 SOLV 590 0.0000000000 - 1789 592 TIP3 OH2 12.0767947847 10.9385146252 9.6802844391 SOLV 591 0.0000000000 - 1790 592 TIP3 H1 13.0083447847 11.0675146252 9.8585944391 SOLV 591 0.0000000000 - 1791 592 TIP3 H2 11.8618247847 11.6079446252 9.0307544391 SOLV 591 0.0000000000 - 1792 593 TIP3 OH2 10.7508147847 12.1327346252 7.2468944391 SOLV 592 0.0000000000 - 1793 593 TIP3 H1 10.2083247847 11.7531146252 6.5556544391 SOLV 592 0.0000000000 - 1794 593 TIP3 H2 11.5843047847 12.3272046252 6.8183044391 SOLV 592 0.0000000000 - 1795 594 TIP3 OH2 9.9172147847 8.2335346252 11.5025044391 SOLV 593 0.0000000000 - 1796 594 TIP3 H1 9.6001647847 7.3310646252 11.4670444391 SOLV 593 0.0000000000 - 1797 594 TIP3 H2 10.6986247847 8.2352746252 10.9496644391 SOLV 593 0.0000000000 - 1798 595 TIP3 OH2 11.1130347847 8.4725846252 8.2727744391 SOLV 594 0.0000000000 - 1799 595 TIP3 H1 11.0295147847 9.3608946252 8.6194144391 SOLV 594 0.0000000000 - 1800 595 TIP3 H2 12.0030647847 8.2072546252 8.5044544391 SOLV 594 0.0000000000 - 1801 596 TIP3 OH2 7.6874847847 11.5641046252 6.4491644391 SOLV 595 0.0000000000 - 1802 596 TIP3 H1 7.6427447847 12.5034146252 6.6278644391 SOLV 595 0.0000000000 - 1803 596 TIP3 H2 6.7998047847 11.3285946252 6.1793744391 SOLV 595 0.0000000000 - 1804 597 TIP3 OH2 5.6841247847 7.9843346252 10.2407544391 SOLV 596 0.0000000000 - 1805 597 TIP3 H1 4.7589647847 8.1929946252 10.1113044391 SOLV 596 0.0000000000 - 1806 597 TIP3 H2 6.1381147847 8.4684146252 9.5509844391 SOLV 596 0.0000000000 - 1807 598 TIP3 OH2 8.1240447847 6.2292946252 12.4158044391 SOLV 597 0.0000000000 - 1808 598 TIP3 H1 7.3470247847 5.9947846252 11.9083944391 SOLV 597 0.0000000000 - 1809 598 TIP3 H2 8.6544047847 5.4325046252 12.4246044391 SOLV 597 0.0000000000 - 1810 599 TIP3 OH2 6.9603847847 6.0271046252 8.2194144391 SOLV 598 0.0000000000 - 1811 599 TIP3 H1 7.3994547847 6.6381546252 7.6277644391 SOLV 598 0.0000000000 - 1812 599 TIP3 H2 6.3266247847 6.5655146252 8.6934144391 SOLV 598 0.0000000000 - 1813 600 TIP3 OH2 12.7033047847 6.1560046252 12.2291144391 SOLV 599 0.0000000000 - 1814 600 TIP3 H1 13.5776447847 6.5444346252 12.1995444391 SOLV 599 0.0000000000 - 1815 600 TIP3 H2 12.5673847847 5.9407846252 13.1518344391 SOLV 599 0.0000000000 - 1816 601 TIP3 OH2 8.8212947847 7.9432546252 6.6618244391 SOLV 600 0.0000000000 - 1817 601 TIP3 H1 9.3126347847 7.3134946252 6.1343744391 SOLV 600 0.0000000000 - 1818 601 TIP3 H2 9.4449247847 8.2391946252 7.3249444391 SOLV 600 0.0000000000 diff --git a/data/benz/waterbox/step2_solvator.inp b/data/benz/waterbox/step2_solvator.inp deleted file mode 100644 index d1985c3a..00000000 --- a/data/benz/waterbox/step2_solvator.inp +++ /dev/null @@ -1,104 +0,0 @@ -* GENERATED BY CHARMM-GUI (http://www.charmm-gui.org) v3.2.2 on Apr, 13. 2021. JOBID=1830487955 -* SOLVATE PROTEIN IN WATER BOX -* - -DIMENS CHSIZE 5000000 MAXRES 3000000 - -! Read topology and parameter files -stream toppar.str - -! Read PSF and Coordinates -open read unit 10 card name step1_pdbreader.psf -read psf unit 10 card - -open read unit 10 card name step1_pdbreader.crd -read coor unit 10 card - -!Reorient Solute (should be here) -coor orient -coor stat sele all end -!Read Water in -stream step2.1_waterbox.str - -open read card unit 30 name step2.1_waterbox.crd -read coor card unit 30 append -close unit 30 - -! -! Remove water molecules close to or overlapped with -! biomolecule, crystal water, and generated ions -! - -define TOTO sele .not. hydrogen .and. .not. segid SOLV end -if ?nsel .gt. 0 then - define target sele .byres. ( ( type OH2 .and. segid SOLV ) .and. ( TOTO .around. 2.8 ) ) end - if ?nsel .gt. 0 delete atom sele target end - if @?imtube .eq. 1 then - if @imtube .eq. yes then - if pbc .eq. x then - scalar wmain = y - scalar wmain POW2r - scalar wmain store 1 - scalar wmain = z - scalar wmain POW2r - scalar wmain +store 1 - scalar wmain recall 1 - scalar wmain sqrt - define target select .byres. ( ( type OH2 .and. segid SOLV ) .and. ( prop wmain .lt. @rtube ) ) end - if ?nsel .gt. 0 delete atom select target end - endif - - if pbc .eq. y then - scalar wmain = x - scalar wmain POW2r - scalar wmain store 1 - scalar wmain = z - scalar wmain POW2r - scalar wmain +store 1 - scalar wmain recall 1 - scalar wmain sqrt - define target select .byres. ( ( type OH2 .and. segid SOLV ) .and. ( prop wmain .lt. @rtube ) ) end - if ?nsel .gt. 0 delete atom select target end - endif - - if pbc .eq. z then - scalar wmain = x - scalar wmain POW2r - scalar wmain store 1 - scalar wmain = y - scalar wmain POW2r - scalar wmain +store 1 - scalar wmain recall 1 - scalar wmain sqrt - define target select .byres. ( ( type OH2 .and. segid SOLV ) .and. ( prop wmain .lt. @rtube ) ) end - if ?nsel .gt. 0 delete atom select target end - endif - endif - endif - join SOLV renumber -endif -coor stat sele type OH2 .and. segid SOLV end -set nwater ?nsel - -! -! Write coordinates and information of solvated system -! - -open write unit 10 card name step2_solvator.psf -write psf unit 10 card - -open write card unit 10 name step2_solvator.pdb -write coor pdb unit 10 - -open write unit 10 card name step2_solvator.crd -write coor unit 10 card - -open write unit 90 card name step2_solvator.str -write title unit 90 -** assembly settings -** -* read sequence TIP3 @nwater -* generate SOLV setup noangle nodihedral -* - -stop diff --git a/data/benz/waterbox/step2_solvator.out b/data/benz/waterbox/step2_solvator.out deleted file mode 100644 index dc6da494..00000000 --- a/data/benz/waterbox/step2_solvator.out +++ /dev/null @@ -1,3399 +0,0 @@ -1 - Chemistry at HARvard Macromolecular Mechanics - (CHARMM) - Developmental Version 45a2 February 15, 2020 - Revision unknown - Copyright(c) 1984-2020 President and Fellows of Harvard College - All Rights Reserved - Current operating system: Linux-3.10.0-1127.19.1.el7.x86_64(x86_64) - Compiler version: Intel 1800.1 - Created on 4/13/21 at 5:09:26 by user: apache - - Maximum number of ATOMS: 360720, and RESidues: 120240 - RDTITL> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. JOBID=1830487955 - RDTITL> * SOLVATE PROTEIN IN WATER BOX - RDTITL> * - - CHARMM> - - CHARMM> DIMENS CHSIZE 5000000 MAXRES 3000000 -Size Original New -MAXA 360720 5000000 -MAXB 360720 5000000 -MAXT 721440 10000000 -MAXP 1082160 15000000 -MAXIMP 180360 2500000 -MAXNB 90180 1250000 -MAXPAD 360720 5000000 -MAXRES 120240 3000000 -MAXSEG 45090 625000 -MAXATC 1400 -MAXCB 3000 -MAXCT 50000 -MAXCP 20000 -MAXCI 1200 -MAXCH 6400 -MAXCN 502503 -MAXCRT 120240 1666666 - - CHARMM> - - CHARMM> ! Read topology and parameter files - CHARMM> stream toppar.str - VOPEN> Attempting to open::toppar.str:: - OPNLGU> Unit 99 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar.str - - INPUT STREAM SWITCHING TO UNIT 99 - RDTITL> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. JOBID=1830487955 - RDTITL> * STREAM FILE FOR TOPOLOGY AND PARAMETER READING - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! protein topology and parameter - CHARMM> open read card unit 10 name toppar/top_all36_prot.rtf - VOPEN> Attempting to open::toppar/top_all36_prot.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_prot.rtf - - CHARMM> read rtf card unit 10 - MAINIO> Residue topology file being read from unit 10. - TITLE> *>>>>>>>>CHARMM36 ALL-HYDROGEN TOPOLOGY FILE FOR PROTEINS <<<<<< - TITLE> *>>>>> INCLUDES PHI, PSI CROSS TERM MAP (CMAP) CORRECTION <<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>>> MAY 2011 <<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - TITLE> * PARAMETER SET DISCUSSION FORUM - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36m_prot.prm - VOPEN> Attempting to open::toppar/par_all36m_prot.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36m_prot.prm - - CHARMM> read para card unit 20 flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> *>>>> CHARMM36 ALL-HYDROGEN PARAMETER FILE FOR PROTEINS <<<<<<<<<< - TITLE> *>>>>> INCLUDES PHI, PSI CROSS TERM MAP (CMAP) CORRECTION <<<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>>> JAN. 2016 <<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - TITLE> * PARAMETER SET DISCUSSION FORUM - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! nucleic acids - CHARMM> open read card unit 10 name toppar/top_all36_na.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_na.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_na.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * \\\\ CHARMM36 ALL-HYDROGEN NUCLEIC ACID TOPOLOGY FILE //// - TITLE> * ALEXANDER D. MACKERELL JR. AND COWORKERS - TITLE> * APRIL 2011 - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - TITLE> * PARAMETER SET DISCUSSION FORUM - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_na.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_na.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_na.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * \\\\ CHARMM36 ALL-HYDROGEN NUCLEIC ACID PARAMETER FILE //// - TITLE> * ALEXANDER D. MACKERELL JR. AND COWORKERS - TITLE> * APRIL 2011 - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG PARAMETER - TITLE> * SET DISCUSSION FORUM - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! carbohydrates - CHARMM> open read card unit 10 name toppar/top_all36_carb.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_carb.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_carb.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * $ID: TOP_ALLXX_SUGAR.INP,V 1.106 2014/08/19 19:07:43 ALEX EXP $ - TITLE> *>>>>>>>>>>>> ALL-HYDROGEN TOPOLOGIES USED IN THE <<<<<<<<<<<<<<<< - TITLE> *>>>>> DEVELOPMENT OF THE CHARMM CARBOHYDRATE FORCE FIELD<<<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>> JUNE 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> *>>>>>>>> DIRECT COMMENTS TO ALEXANDER D. MACKERELL JR. <<<<<<<<<< - TITLE> *>>>>>>>>>> VIA THE CHARMM WEB SITE: WWW.CHARMM.ORG <<<<<<<<<<<<<< - TITLE> *>>>>>>>>>>>>>>> PARAMETER SET DISCUSSION FORUM <<<<<<<<<<<<<<<<<< - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_carb.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_carb.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_carb.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * $ID: PAR_ALLXX_SUGAR.INP,V 1.132 2014/08/19 19:03:21 ALEX EXP $ - TITLE> *>>>>>>>>>>>> ALL-HYDROGEN PARAMETERS USED IN THE <<<<<<<<<<<<<<<< - TITLE> *>>>>> DEVELOPMENT OF THE CHARMM CARBOHYDRATE FORCE FIELD<<<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>> JUNE 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> *>>>>>>>> DIRECT COMMENTS TO ALEXANDER D. MACKERELL JR. <<<<<<<<<< - TITLE> *>>>>>>>>>> VIA THE CHARMM WEB SITE: WWW.CHARMM.ORG <<<<<<<<<<<<<< - TITLE> *>>>>>>>>>>>>>>> PARAMETER SET DISCUSSION FORUM <<<<<<<<<<<<<<<<<< - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! lipids - CHARMM> open read card unit 10 name toppar/top_all36_lipid.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_lipid.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_lipid.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * \\\\\\\ CHARMM36 ALL-HYDROGEN LIPID TOPOLOGY FILE /////// - TITLE> * ALL COMMENTS AND QUESTIONS SHOULD BE SUBMITTED TO THE - TITLE> * PARAMETER FORUM AT THE CHARMM WEBSITE: WWW.CHARMM.ORG - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_lipid.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_lipid.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_lipid.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * \\\\\\\ CHARMM36 ALL-HYDROGEN LIPID PARAMETER FILE /////// - TITLE> * ALL COMMENTS AND QUESTIONS SHOULD BE SUBMITTED TO THE - TITLE> * PARAMETER FORUM AT THE CHARMM WEBSITE: WWW.CHARMM.ORG - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! CGENFF - CHARMM> open read card unit 10 name toppar/top_all36_cgenff.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_cgenff.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_cgenff.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * -------------------------------------------------------------------------- * - TITLE> * CGENFF: TOPOLOGY FOR THE CHARMM GENERAL FORCE FIELD V. 4.4 * - TITLE> * FOR SMALL MOLECULE DRUG DESIGN * - TITLE> * -------------------------------------------------------------------------- * - TITLE> * - - DRUDES PARTICLES WILL BE GENERATED AUTOMATICALLY FOR ALL ATOMS WITH NON-ZERO ALPHA - Thole-type dipole screening, Slater-Delta shape {S(u) = 1 - (1+u/2)*exp(-u)}, default radius = 1.300000 - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_cgenff.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_cgenff.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_cgenff.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * -------------------------------------------------------------------------- * - TITLE> * CGENFF: PARAMETERS FOR THE CHARMM GENERAL FORCE FIELD V. 4.4 * - TITLE> * FOR SMALL MOLECULE DRUG DESIGN * - TITLE> * -------------------------------------------------------------------------- * - TITLE> * 2017/8: IF PROTEIN, NUCLEIC ACID AND CARBOHYDRATE TOPOLOGY AND PARAMETER FILES - TITLE> * ARE NOT READ PRIOR TO THE CGENFF FILES "WARNING: ATOMS IN NBFIX ' errors will - TITLE> * BE ENCOUNTERED. THESE CAN BE PASSED BY SETTING BOMLEV ( -2) PRIOR TO READING - TITLE> * THIS FILE. IN ADDITION, WHEN GENERATING AROMATIC HALOGENS (CL, BR, I) WITH - TITLE> * PRE C41B/C42A VERSIONS OF CHARMM "MISSING PARAMETER" ERRORS WILL BE - TITLE> * ENCOUNTERED THAT ALSO REQUIRE SETTING BOMLEV ( -2). - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! Interface FF - CHARMM> open read card unit 10 name toppar/top_interface.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_interface.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_interface.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * INTERFACE FF - TITLE> * TOPOLOGY FOR NANOMATERIALS - TITLE> * - - CHARMM> - - CHARMM> open read card unit 10 name toppar/par_interface.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/par_interface.prm:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_interface.prm - - CHARMM> read para card unit 10 append flex - - PARAMETER FILE BEING READ FROM UNIT 10 - TITLE> * INTERFACE FF - TITLE> * TOPOLOGY AND PARAMETER FOR CALY MINERALS, CEMENT MINERALS - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> stream toppar/toppar_all36_nano_lig.str - VOPEN> Attempting to open::toppar/toppar_all36_nano_lig.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_nano_lig.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR NANO-LIGAND - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SYNTHETIC POLYMER PARAMETER - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_nanolig_patch.str - VOPEN> Attempting to open::toppar/toppar_all36_nanolig_patch.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_nanolig_patch.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for synthetic polymer - CHARMM> stream toppar/toppar_all36_synthetic_polymer.str - VOPEN> Attempting to open::toppar/toppar_all36_synthetic_polymer.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_synthetic_polymer.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SYNTHETIC POLYMER PARAMETER - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 432): CG1N CG32 is replaced - PARRDR> Error: Repeated BOND parameter ( 807): CG32 NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1180): CG32 CG1N NG1T is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2090): CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1960): CG2O CG31 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1232): CG33 CG2D CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2080): CG1N CG32 HGA2 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2012): CG32 CG31 OG30 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2894): CG32 NG31 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1964): CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1974): CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1958): CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1984): CG2R CG31 OG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 3631): CG2O CG30 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6418): CG32 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6418): CG32 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3818): OG31 CG2O CG31 NG2S is replaced - PARRDR> Error: Repeated DIHE parameter ( 7125): HGA3 CG33 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2991): CG33 CG2D CG33 HGA3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6440): CG33 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6440): CG33 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6060): OG30 CG31 CG32 HGA2 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2934): CG2D CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2935): CG2D CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3807): OG30 CG2O CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6731): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6732): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6733): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6731): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6732): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6733): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6731): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6732): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6733): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6327): CG2D CG32 CG32 CG2D is replaced - PARRDR> Error: Repeated DIHE parameter ( 6328): CG2D CG32 CG32 CG2D is replaced - PARRDR> Error: Repeated DIHE parameter ( 6737): CG2D CG32 NG31 HGPA is replaced - PARRDR> Error: Repeated DIHE parameter ( 3796): OG2D CG2O CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6058): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6059): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6058): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6059): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6780): HGA2 CG32 NG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2978): HGA4 CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6116): CG2O CG31 CG33 HGA3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3805): OG30 CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6228): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6229): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6230): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6228): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6229): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6230): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6228): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6229): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6230): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3900): OG2D CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5935): CG32 CG31 CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3810): OG30 CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3811): OG30 CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5937): CG33 CG31 CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2936): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2937): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2938): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2936): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2937): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2938): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2936): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2937): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2938): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6222): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6223): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6224): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6222): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6223): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6224): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6222): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6223): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6224): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6219): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6220): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6221): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6219): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6220): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6221): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6219): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6220): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6221): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5909): CG2O CG31 CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2968): CG33 CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2969): CG33 CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2970): CG33 CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3815): OG31 CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3820): OG31 CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5908): CG2O CG31 CG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3794): OG2D CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5913): CG2O CG31 CG31 HGA1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3800): OG2D CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4935): CG2R CG2R CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6008): CG31 CG31 CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5941): CG33 CG31 CG31 OG31 is replaced - PARRDR> Error: Repeated IMPH parameter ( 142): CG2O OG2D OG2D CG31 is replaced - PARRDR> Error: Repeated IMPH parameter ( 141): CG2O OG2D OG2D CG30 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_synthetic_polymer_patch.str - VOPEN> Attempting to open::toppar/toppar_all36_synthetic_polymer_patch.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_synthetic_polymer_patch.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_polymer_solvent.str - VOPEN> Attempting to open::toppar/toppar_all36_polymer_solvent.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_polymer_solvent.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SYNTHETIC POLYMER PARAMETER - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for water and ions - CHARMM> stream toppar/toppar_water_ions.str - VOPEN> Attempting to open::toppar/toppar_water_ions.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_water_ions.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPLOGY AND PARAMETER INFORMATION FOR WATER AND IONS. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_water_ions.inp - CHARMM> - - CHARMM> ! IMPORTANT NOTE: this file contains NBFixes between carboxylates and sodium, - CHARMM> ! which will only apply if the main files containing carboxylate atom types - CHARMM> ! have been read in first! - CHARMM> - - CHARMM> !references - CHARMM> ! - CHARMM> !TIP3P water model - CHARMM> ! - CHARMM> !W.L. Jorgensen; J.Chandrasekhar; J.D. Madura; R.W. Impey; - CHARMM> !M.L. Klein; "Comparison of simple potential functions for - CHARMM> !simulating liquid water", J. Chem. Phys. 79 926-935 (1983). - CHARMM> ! - CHARMM> !IONS - CHARMM> ! - CHARMM> !Ions from Roux and coworkers - CHARMM> ! - CHARMM> !Beglov, D. and Roux, B., Finite Representation of an Infinite - CHARMM> !Bulk System: Solvent Boundary Potential for Computer Simulations, - CHARMM> !Journal of Chemical Physics, 1994, 100: 9050-9063 - CHARMM> ! - CHARMM> !ZINC - CHARMM> ! - CHARMM> !Stote, R.H. and Karplus, M. Zinc Binding in Proteins and - CHARMM> !Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: - CHARMM> !Structure, Function, and Genetics 23:12-31 (1995) - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "434" - Parameter: NAT <- "434" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "434" - Parameter: NAT -> "434" - RDCMND: can not substitute energy "?NATC"" - Comparing ""434"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "434" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR WATER AND IONS - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR WATER AND IONS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! The following section contains NBFixes for sodium interacting with - CHARMM> ! carboxylate oxygens of various CHARMM force fields. It will generate - CHARMM> ! level -1 warnings whenever any of these force fields have not been - CHARMM> ! read prior to the current stream file. Since we don't want to force - CHARMM> ! the user to always read all the force fields, we're suppressing the - CHARMM> ! warnings. The only side effect is that you will have "most severe - CHARMM> ! warning was at level 0" at the end of your output. Also note that - CHARMM> ! the user is responsible for reading the current file last if they - CHARMM> ! want the NBFixes to apply. A more elegant solution would require new - CHARMM> ! features to be added to CHARMM. - CHARMM> ! parallel fix, to avoid duplicated messages in the log - CHARMM> set para - Parameter: PARA <- "" - - CHARMM> if ?NUMNODE gt 1 set para node 0 - RDCMND substituted energy or value "?NUMNODE" to "1" - Comparing "1" and "1". - IF test evaluated as false. Skipping command - - CHARMM> - - CHARMM> set wrn ?WRNLEV - RDCMND substituted energy or value "?WRNLEV" to "5" - Parameter: WRN <- "5" - - CHARMM> ! Some versions of CHARMM don't seem to initialize wrnlev... - CHARMM> if "@WRN" eq "?WRNLEV" set wrn 5 - Parameter: WRN -> "5" - RDCMND: can not substitute energy "?WRNLEV"" - Comparing ""5"" and ""?WRNLEV"". - IF test evaluated as false. Skipping command - - CHARMM> set bom ?bomlev - RDCMND substituted energy or value "?BOMLEV" to "0" - Parameter: BOM <- "0" - - CHARMM> WRNLEV -1 @PARA - Parameter: PARA -> "" - - CHARMM> BOMLEV -1 @PARA - Parameter: PARA -> "" - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NBFIX BETWEEN CARBOXYLATE AND SODIUM - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> BOMLEV @bom @PARA - Parameter: BOM -> "0" - Parameter: PARA -> "" - - CHARMM> WRNLEV @wrn @PARA - Parameter: WRN -> "5" - Parameter: PARA -> "" - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_dum_noble_gases.str - VOPEN> Attempting to open::toppar/toppar_dum_noble_gases.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_dum_noble_gases.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPLOGY AND PARAMETER INFORMATION FOR HELIUM, NEON AND A DUMMY ATOM. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_dum_nobel_gases.inp - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "451" - Parameter: NAT <- "451" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "451" - Parameter: NAT -> "451" - RDCMND: can not substitute energy "?NATC"" - Comparing ""451"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "451" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR HELIUM, NEON AND A DUMMY ATOM. - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR HELIUM, NEON AND A DUMMY ATOM. - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_ions_won.str - VOPEN> Attempting to open::toppar/toppar_ions_won.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_ions_won.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOP_IONS_WON.STR: GENERAL MODEL FOR MONO-, DI-, AND TRIVALENT CATIONS - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !This is a comprehensive set of ions developed using stochastic boundary - CHARMM> !conditions. It is strongly recommended that ion parameters in - CHARMM> !toppar_water_ions.str be used if available, as they are more highly - CHARMM> !optimized. Accordingly, those ions have been commented in this - CHARMM> !file. - CHARMM> ! - CHARMM> !reference - CHARMM> !Won, Y., "Force Field for Monovalent, Divalent, and Trivalent Cations - CHARMM> !Developed under the Solvent Boundary Potential," Journal of Physical - CHARMM> !Chemistry A., 116: 11763-11767, 2012. - CHARMM> - - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "454" - Parameter: NAT <- "454" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "454" - Parameter: NAT -> "454" - RDCMND: can not substitute energy "?NATC"" - Comparing ""454"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "454" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR WATER AND IONS - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PAR_CATION.PRM FOR MONO-, DI-, AND TRIVALENT CATIONS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for protein - CHARMM> stream toppar/toppar_all36_prot_arg0.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_arg0.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_arg0.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> *>>>>>> ALL-HYDROGEN TOPOLOGY FOR NEUTRAL ARG <<<<<<<<<<<<<<<<<<<< - RDTITL> *>>>>>>>>>>>>>>>>>>>>>>> 2007 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - RDTITL> *>>>>>>>> DIRECT COMMENTS TO ALEXANDER D. MACKERELL JR. <<<<<<<<<< - RDTITL> *>>>>>>>>>>>>>>> PARAMETER FORUM, WWW.CHARMM.ORG <<<<<<<<<<<<<<<<< - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! Atom names include "R" (for Arg) as the second letter. The - CHARMM> ! only other atom types in the additive FF with this second - CHARMM> ! letter are histidine [HN]R[123] in the protein FF and CRL[12] - CHARMM> ! in toppar_all36_lipid_cholesterol.str , so no more conflicts. - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.rtf - CHARMM> ! - CHARMM> !Testcase - CHARMM> !test_all36_prot_arg0.inp - CHARMM> - - CHARMM> !Li, L., Vorobyov, I.V., MacKerell, Jr., A.D., Allen, T.W., "Is - CHARMM> !arginine charged in a membrane?" Biophysical Journal, 94: L11-L13, - CHARMM> !2008, PMCID: PMC2157258 - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR PROTEIN RELATED MODEL COMPOUNDS - RDTITL> * -*** WARNING **** residue MGU1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MGU1 0.00 -*** WARNING **** residue MGU2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MGU2 0.00 - There were 2 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> - RDTITL> No title read. - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_c36m_d_aminoacids.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_c36m_d_aminoacids.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_c36m_d_aminoacids.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> *>>>>>>CHARMM36 ALL-HYDROGEN TOPPAR FILE FOR D-PROTEINS <<<<<<< - RDTITL> *>>>>>>>>>>>>>>>>>>>>>>>>>> JAN. 2016 <<<<<<<<<<<<<<<<<<<<<<<<<<<< - RDTITL> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - RDTITL> * PARAMETER SET DISCUSSION FORUM - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !update 2016/2. use directly inverted CMAPs - CHARMM> - - CHARMM> !toppar stream file for D-amino acids. Includes new residue - CHARMM> !names, inverted CMAP and additional parameters. - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36m_prot.prm - CHARMM> ! - CHARMM> !Testcase - CHARMM> !test_all36_d_amino_acid.inp - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "518" - Parameter: NAT <- "518" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "518" - Parameter: NAT -> "518" - RDCMND: can not substitute energy "?NATC"" - Comparing ""518"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "518" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR D- AMINOACIDS - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR D- AMINOACIDS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_fluoro_alkanes.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_fluoro_alkanes.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_fluoro_alkanes.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETERS FOR FLUORINATED ALKANES. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !These parameters are maintained for historic reasons. The CGenFF - CHARMM> !halogen parameters are a significant improvement over these - CHARMM> !parameters. - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_prot_fluoro_alkanes.inp - CHARMM> - - CHARMM> !Reference - CHARMM> !Chen, I.-J., Yin, D. and MacKerell, Jr., A.D., "Combined Ab - CHARMM> !initio/Empirical Approach for Optimization of Lennard-Jones Parameters - CHARMM> !for Polar-Neutral Compounds," Journal of Computational Chemistry, - CHARMM> !2002, 23:199-213. - CHARMM> ! - CHARMM> !Note that these parameters are higly optimized to reproduce the - CHARMM> !corresponding condensed phase properties and have not been incorporated - CHARMM> !into the CHARMM22 or CHARMM27 biomolecular force fields - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR FLUOROALKANES - RDTITL> * -*** WARNING **** residue ETHA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETHA 0.0 -*** WARNING **** residue FETH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI FETH 0.0 -*** WARNING **** residue DFET already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DFET 0.0 -*** WARNING **** residue TFET already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TFET 0.0 -*** WARNING **** residue TFE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TFE 0.0 - There were 5 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * FLUOROALKANE PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_heme.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_heme.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_heme.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETER STREAM FILE FOR HEME AND RELATED - RDTITL> * LIGANDS AND PATCHES. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !updated 2016/2, allow for use of AUTOGENERATE ANGLE DIHEDRAl PATCH - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_prot_heme.inp - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR HEME AND RELATED COMPOUNDS AND PATCHES - RDTITL> * -*** WARNING **** residue CO2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI CO2 0.00 - There were 1 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * ADDITIONAL PARAMETERS FOR HEME - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_na_combined.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_na_combined.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_na_combined.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETER STREAM FILE FOR PATCHES TO CREATE - RDTITL> * MODEL COMPOUNDS AND PATCHES THAT REQUIRE BOTH PROTEIN AND - RDTITL> * NUCLEIC ACID TOPOLOGY AND PARAMETER INFORMATION - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> !top_all36_na.rtf - CHARMM> !par_all36_na.prm - CHARMM> !stream/toppar_all36_prot_fluoro_alkanes.str ! atom types an parameters for fluorinated compounds - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_prot_na_combined.inp - CHARMM> - - CHARMM> !all patches must be followed by AUTOGENERATE ANGLES DIHEDRALS - CHARMM> - - CHARMM> !PHOSPHOTYROSINE - CHARMM> ! - CHARMM> !Feng, M.-H., Philippopoulos, M., MacKerell, Jr., A.D. and Lim, C. - CHARMM> !Structural Characterization of the Phosphotyrosine Binding Region of a - CHARMM> !High-Affinity aSH2 Domain-Phosphopeptide Complex by Molecular Dynamics - CHARMM> !Simulation and Chemical Shift Calculations. Journal of the American - CHARMM> !Chemical Society, 1996, 118: 11265-11277. - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR PHOSPHORYLATED AMINO ACIDS - RDTITL> * -*** WARNING **** residue THFI already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THFI 0.00 -*** WARNING **** residue THMI already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THMI 0.00 -*** WARNING **** residue THFA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THFA 0.00 -*** WARNING **** residue THAO already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THAO 0.00 -*** WARNING **** residue RNUS already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RNUS 0.00 -*** WARNING **** residue NUCL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NUCL -1.00 -*** WARNING **** residue PPH1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PPH1 -1.00 -*** WARNING **** residue BMPH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BMPH -1.00 -*** WARNING **** residue BMPD already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BMPD -2.00 -*** WARNING **** residue BDFP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BDFP -1.00 -*** WARNING **** residue BDFD already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BDFD -2.00 -*** WARNING **** residue EP_2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI EP_2 -2.00 -*** WARNING **** residue IP_2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI IP_2 -2.00 - There were 13 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * ADDITIONAL PARAMETERS FOR PHOSPHORYLATED AMINO ACIDS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_retinol.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_retinol.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_retinol.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR RETINOL AND RETINAL PARAMETERS - RDTITL> * A. LOCCISANO, A.M.W., J. EVANSECK AND A.D. MACKERELL, JR. - RDTITL> * APRIL, 2005 - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !use with c36 protein force fields - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * RETINAL/RETINOL AND RELATED MODEL COMPOUNDS - RDTITL> * -*** WARNING **** residue BTE2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BTE2 0.00 -*** WARNING **** residue 13DB already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI 13DB 0.00 -*** WARNING **** residue 13DP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI 13DP 0.00 -*** WARNING **** residue DMB1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DMB1 0.00 -*** WARNING **** residue DMP1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DMP1 0.00 -*** WARNING **** residue DMP2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DMP2 0.00 -*** WARNING **** residue CROT already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI CROT 0.00 -*** WARNING **** residue PACP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PACP 0.00 -*** WARNING **** residue MECH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MECH 0.00 -*** WARNING **** residue TMCH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TMCH 0.00 -*** WARNING **** residue FRET already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI FRET 0.00 -*** WARNING **** residue RTOL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RTOL 0.00 -*** WARNING **** residue RTAL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RTAL 0.00 -*** WARNING **** residue RTAC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RTAC -1.00 -*** WARNING **** residue PRAC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PRAC -1.00 -*** WARNING **** residue PROL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PROL 0.00 -*** WARNING **** residue PRAL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PRAL 0.00 -*** WARNING **** residue SCH1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI SCH1 0.00 -*** WARNING **** residue SCH2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI SCH2 1.00 -*** WARNING **** residue SCH3 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI SCH3 1.00 - There were 20 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * RETINAL/RETINOL AND RELATED PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_modify_res.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_modify_res.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_modify_res.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR FILE FOR VARIOUS MODIFIED RESIDUES AND PATCHES, INCLUDING - RDTITL> * PATCHES TO COVALENTLY LINK RESIDUES TO IONS TO WORK THE THE - RDTITL> * ADDITIVE C36 PROTEIN FORCE FIELD - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Acetyllysine (ALY) - CHARMM> !Norleucine (NLE) and - CHARMM> ! residues and patches for Zn-protein interactions modeled using - CHARMM> ! bond and angles between the protein and Zn. - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPPAR FILE PROTEIN MODIFICATIONS - RDTITL> * - - CHARMM> - - CHARMM> read para card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> - RDTITL> No title read. - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for nucleic acids - CHARMM> stream toppar/toppar_all36_na_nad_ppi.str - VOPEN> Attempting to open::toppar/toppar_all36_na_nad_ppi.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_na_nad_ppi.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * CHARMM36 ALL-HYDROGEN NUCLEIC ACID FORCE TOPPAR STREAM FILE - RDTITL> * NAD+, NADH, ADP, ATP, PPI AND RELATED ANALOGS - RDTITL> * A.D. MACKERELL, JR., JULY 2001 - RDTITL> * STREAM FOLLOWING RTF AND PARAM READ OF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Update, 2015/1, nomenclature for NAD+ etc. consistent with PDB - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_na.rtf - CHARMM> !par_all36_na.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_na_nad_ppi.inp - CHARMM> - - CHARMM> !Reference - CHARMM> !Pavelites, J.J., Bash, P.A., Gao, J., and MacKerell, Jr., - CHARMM> !A.D. A Molecular Mechanics Force Field for NAD+, NADH and the - CHARMM> !Pyrophosphate Groups of Nucleotides, Journal of Computational - CHARMM> !Chemistry, 1997, 18: 221-239. - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * NAD, PPI TOPOLOGY - RDTITL> * -*** WARNING **** residue NIC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NIC 1.00 -*** WARNING **** residue NICH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NICH 0.00 -*** WARNING **** residue PPI1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PPI1 -3.00 -*** WARNING **** residue PPI2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PPI2 -2.00 -*** WARNING **** residue AMP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI AMP -2.00 -*** WARNING **** residue ADP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ADP -3.00 -*** WARNING **** residue ATP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ATP -4.00 -*** WARNING **** residue 5DP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - PRES 5DP -3.00 -*** WARNING **** residue NAD already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NAD -1.00 -*** WARNING **** residue NADH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NADH -2.00 -*** WARNING **** residue NADP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NADP -2.00 -*** WARNING **** residue NDPH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NDPH -3.00 - There were 12 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NAD, PPI PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_na_rna_modified.str - VOPEN> Attempting to open::toppar/toppar_all36_na_rna_modified.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_na_rna_modified.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * ADDITIVE CHARMM FORCE FIELD FOR MODIFIED RIBONUCLEIC ACIDS, INCLUDING - RDTITL> * THOSE FOUNDS IN TRNA. YOU XU, KAROLINSKA INSTITUTET, 2015. - RDTITL> * | - RDTITL> * WARNING: PARAMETERS AND ATOM TYPE ASSIGNMENTS IN THIS FILE ARE SPECIFIC - RDTITL> * FOR THESE COMPOUNDS AND SHOULD UNDER NO CIRCUMSTANCES BE APPLIED TO - RDTITL> * OTHER ORGANIC MOLECULES - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! Xu, Y., Vanommeslaeghe, K., Aleksandrov, A., MacKerell, A.D., - CHARMM> ! Jr. Nilsson, L., “Additive CHARMM force field for naturally - CHARMM> ! occurring modified ribonucleotides,” Journal of Computational - CHARMM> ! Chemistry, DOI: 10.1002/jcc.24307, 2016 - CHARMM> - - CHARMM> ! Should be used with parent files CGenFF: top_all36_cgenff.inp and par_all36_cgenff.inp - CHARMM> ! NA36: top_all36_na.inp and par_all36_na.inp - CHARMM> ! and Carb36: top_all36_carb.inp and par_all36_carb.inp - CHARMM> ! - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGIES OF MODIFIED NUCLEOTIDES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * ADDITIVE CHARMM PARAMETERS FOR MODIFIED NUCLEIC ACIDS, BETA VERSION - RDTITL> * YOU XU, KAROLINSKA INSTITUTET, 2015. - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for lipids - CHARMM> stream toppar/toppar_all36_lipid_archaeal.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_archaeal.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_archaeal.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR ARCHAEAL LIPIDS. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! This is an on-going file of archaeal lipids - CHARMM> ! I am adding meanquinone-7 now - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * ARCHAEAL LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS GENERATED BY ANALOGY BY CGENFF - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_bacterial.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_bacterial.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_bacterial.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR BRANCHED AND CYCLIC CHAINED LIPIDS. FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * AND - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! REFERENCES - CHARMM> ! - CHARMM> ! Branched Lipids - CHARMM> ! - CHARMM> ! Lim, J.B. & Klauda, J.B. Branching at the Iso- and Anteiso- Positions in Complex Chlamydia - CHARMM> ! Membranes: A Molecular Dynamics Study. Biochimica et Biophysica Acta (BBA) - Biomembranes - CHARMM> ! 1808:323-331 (2011). - CHARMM> ! - CHARMM> ! Cyclic-replacement of double bond - CHARMM> ! - CHARMM> ! Pandit, K.R. & Klauda, J.B. Membrane models of E. coli containing cyclic moieties in - CHARMM> ! the aliphatic lipid chain. Biochimica et Biophysica Acta (BBA) - Biomembranes - CHARMM> ! 1818:1205-1210 (2012). - CHARMM> ! - CHARMM> - - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "550" - Parameter: NAT <- "550" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "550" - Parameter: NAT -> "550" - RDCMND: can not substitute energy "?NATC"" - Comparing ""550"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "550" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * CHOLESTEROL RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_cardiolipin.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_cardiolipin.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_cardiolipin.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND FLEX - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append flex - MAINIO> Residue topology file being read from unit 98. - RDTITL> - RDTITL> No title read. - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_cholesterol.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_cholesterol.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_cholesterol.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR CHOLESTEROL. STREAM FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * TOP_ALL36_CGENFF.RTF - RDTITL> * AND PAR_ALL36_CGENFF.PRM - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !topology and parameters are included for two cholesterol models. the - CHARMM> !model may be selected by setting variable chol_model to 1 or 2, as - CHARMM> !specified below - CHARMM> ! - CHARMM> - - CHARMM> set chol_model 1 !2 for original Suits et al. model - Parameter: CHOL_MODEL <- "1" - - CHARMM> - - CHARMM> ! - CHARMM> !1) Revised model of Lim et al. This contains a number of NBFIXes that - CHARMM> !makes it unsuitable for ANTON (set chol_model 1) - CHARMM> ! - CHARMM> !2) Original model of Suits et al., which is used on ANTON as well as - CHARMM> !being suitable for other systems (set chol_model 2 (or anything but 1....)) - CHARMM> ! - CHARMM> !references - CHARMM> ! - CHARMM> !Lim, J.B., Rogaski, B. and Klauda, J.B.. "Update of the Cholesterol Force Field - CHARMM> !Parameters in CHARMM" 116: 203-210 (2012). - CHARMM> ! - CHARMM> !Suits, F., Pitman, M., MacKerell, A.D., Jr., Feller, S.E. "Molecular Level - CHARMM> !Organization of Saturated and Polyunsaturated Fatty Acids in a - CHARMM> !Phosphatidylcholine Bilayer Containing Cholesterol" Biochemistry, - CHARMM> !43(49):15318-28, 2004 - CHARMM> ! - CHARMM> - - CHARMM> !test "append" - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "550" - Parameter: NAT <- "550" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "550" - Parameter: NAT -> "550" - RDCMND: can not substitute energy "?NATC"" - Comparing ""550"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "550" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> if chol_model eq 1 then - Comparing "1" and "1". - IF test evaluated as true. Performing command - - CHARMM> - - CHARMM> ! reference - CHARMM> ! Lim, J.B., Rogaski, B. and Klauda, J.B.. "Update of the Cholesterol Force Field - CHARMM> ! Parameters in CHARMM" 116: 203-210 (2012). - CHARMM> ! - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR CHOLESTEROL - RDTITL> * - - CHARMM> - - CHARMM> read param card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * CHOLESTEROL PARAMETERS - RDTITL> * - PARRDR> Error: Repeated ANGLE parameter ( 4159): CTL3 CEL1 CTL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 11425): CTL3 CEL1 CTL3 HAL3 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_dag.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_dag.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_dag.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR LIPIDA FROM DAG - RDTITL> * - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_inositol.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_inositol.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_inositol.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR INOSITOL-BASED LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_lnp.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_lnp.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_lnp.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * LNP - RDTITL> * - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - **** WARNING from RTFRDR **** The total charge of the residue, DAGP, -0.0100000, - does not equal the expected charge, 0.0000000. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - PRES DPEPEG - **** WARNING from RTFRDR **** The total charge of the residue, DPEP, -0.0100000, - does not equal the expected charge, 0.0000000. - There were 2 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * LNP - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_lps.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_lps.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_lps.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR LIPIDA FROM LPS - RDTITL> * - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - CHARMM> - - CHARMM> - - CHARMM> read param card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETES - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_mycobacterial.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_mycobacterial.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_mycobacterial.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR INOSITOL-BASED LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * MYCOBACTERIAL (ACPIM2) RELATED PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_miscellaneous.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_miscellaneous.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_miscellaneous.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND FLEX - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append flex - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR MISCELLANEOUS LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETER FOR ACYL PYROPHOSPHATE: ADDED 2019_7 - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_model.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_model.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_model.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * CHARMM36 ALL-HYDROGEN LIPID FORCE FIELD TOPPAR STREAM FILE - RDTITL> * COLLECTION OF RESIDUES AND PATCHES FOR MODEL COMPOUNDS USED - RDTITL> * IN THE OPTIMIZATION THE LIPID FORCE FIELD. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_lipid.rtf - CHARMM> !par_all36_lipid.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_lipid_model.inp - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * C36 LIPID MODEL COMPOUNDS - RDTITL> * -*** WARNING **** residue MAS already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MAS 0.00 -*** WARNING **** residue ETAC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETAC 0.00 -*** WARNING **** residue MPRO already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MPRO 0.00 -*** WARNING **** residue ACEH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ACEH 0.00 -*** WARNING **** residue MP_1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MP_1 -1.00 -*** WARNING **** residue MP_2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MP_2 -2.00 -*** WARNING **** residue MSO4 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MSO4 -1.00 -*** WARNING **** residue BUTA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BUTA 0.00 -*** WARNING **** residue PENT already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PENT 0.00 -*** WARNING **** residue HEXA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI HEXA 0.00 -*** WARNING **** residue ETHE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETHE 0.00 -*** WARNING **** residue PRPE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PRPE 0.00 -*** WARNING **** residue BTE1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BTE1 0.00 -*** WARNING **** residue BTE2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BTE2 0.00 -*** WARNING **** residue DIPE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DIPE 0.00 -*** WARNING **** residue DIHE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DIHE 0.00 -*** WARNING **** residue NC4 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NC4 1.00 -*** WARNING **** residue NC5 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NC5 1.00 -*** WARNING **** residue CHOL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI CHOL 1.00 -*** WARNING **** residue ACHO already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ACHO 1.00 -*** WARNING **** residue PC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PC 0.00 -*** WARNING **** residue GPC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI GPC 0.00 -*** WARNING **** residue TEA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TEA 1.00 -*** WARNING **** residue ETAM already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETAM 1.00 -*** WARNING **** residue GLYC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI GLYC 0.00 -*** WARNING **** residue MBUT already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MBUT 0.00 - There were 26 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_prot.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_prot.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_prot.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETERS FOR LIPID TAIL LINKERS TO CYSTEINE AND GLYCINE, - RDTITL> * FOR EXAMPLE, PALMITOYLATION, MARISTOYLATION, FERNASYLATION, GERANYLATION - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * LIPID-MODIFIED PROTEIN RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * CYSTEIN-PALMITATE PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_sphingo.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_sphingo.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_sphingo.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FOR CERAMIDES AND SPINGOMYELINS; REQUIRES FLEX FORMAT FILES - RDTITL> * TOP_ALL36_LIPID.RTF AND PAR_ALL36_LIPID.PRM - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! REFERENCES - CHARMM> ! - CHARMM> ! PSM and SSM Lipids - CHARMM> ! - CHARMM> ! Venable, R. M.; Sodt, A. J.; Rogaski, B.; Rui, H.; Hatcher, E.; MacKerell, A. D.; - CHARMM> ! Pastor, R. W.; Klauda, J. B., CHARMM All-Atom Additive Force Field for Sphingomyelin: - CHARMM> ! Elucidation of Hydrogen Bonding and of Positive Curvature. Biophys. J. 2014, 107 (1), 134-145 - CHARMM> ! - CHARMM> ! Ceramide - CHARMM> ! - CHARMM> ! Submited by Sam Tonddast-Navaei of U. Cincinnati. Advised by Russell Devane - CHARMM> ! Tested by Eric Wang of U. Maryland. Advised by Jeffery Klauda - CHARMM> ! - CHARMM> ! - CHARMM> ! CerAP/Cer6, CerNP/Cer3, and CerEOS/Cer1 - CHARMM> ! - CHARMM> ! Wang, E.; Klauda, J. B., Structure and Permeability of Ceramide Bilayers and Multilayers. - CHARMM> ! J. Phys. Chem. B., 2019, 123, 11, 2525-2535 - CHARMM> ! Wang, E.; Klauda, J. B., Molecular Structure of the Long Periodicity Phase in the Stratum Corneum. - CHARMM> ! J. Amer. Chem. Soc., 2019. 141, 42, 16930-16943 - CHARMM> - - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "550" - Parameter: NAT <- "550" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "550" - Parameter: NAT -> "550" - RDCMND: can not substitute energy "?NATC"" - Comparing ""550"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "550" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * CER/SM RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARRDR> Error: Repeated ANGLE parameter ( 4417): HAL1 CTO1 CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4416): CTL1 CTO1 CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4418): OHL CTO1 CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4411): O C CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4413): HAL1 CTO1 C is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4410): NHL C CTO1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12056): C CTO1 CEL3 CEL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12037): NHL C CTO1 HAL1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12040): H NHL C CTO1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12041): CTO1 C NHL CTL1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12042): CTO1 C NHL CTL1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12070): X CTO1 CTO1 X is replaced - PARRDR> Error: Repeated DIHE parameter ( 12057): O C CTO1 HAL1 is replaced - PARRDR> Error: Repeated IMPH parameter ( 18): OBL X X CL is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_tag.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_tag.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_tag.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR TRIACYLGLYCEROLS [STEPHEN GEE FROM LEHIGH UNIVERSITY] - RDTITL> * - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_yeast.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_yeast.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_yeast.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR BRANCHED AND CYCLIC CHAINED LIPIDS. FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * AND - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "554" - Parameter: NAT <- "554" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "554" - Parameter: NAT -> "554" - RDCMND: can not substitute energy "?NATC"" - Comparing ""554"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "554" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * CHOLESTEROL RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_hmmm.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_hmmm.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_hmmm.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND FLEX - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append flex - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR TERMINAL PATCHES FOR HMMM TRUNCATED LIPIDS - RDTITL> * - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 1347): CEL3 CTL3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4407): CEL3 CEL3 CTL3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4409): CEL3 CTL3 HAL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12050): CEL3 CEL3 CTL3 HAL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12051): HEL1 CEL3 CEL3 CTL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12051): HEL1 CEL3 CEL3 CTL3 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_detergent.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_detergent.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_detergent.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR DETERGENTS AND FATTY ACIDS. - RDTITL> * STREAM FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * AND - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Additional residues added by Im lab, Aug. 2017 - CHARMM> - - CHARMM> !Fatty acids added Jan. 2016 - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * DETERGENT AND FATTY ACID RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SB3-12 AND SB3-14 PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_ether.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_ether.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_ether.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * CHARMM36 ALL-HYDROGEN ETHER LIPID FORCE FIELD INCLUDING PLASMALOGENS ALISON - RDTITL> * N. LEONARD (A. L.), 7/18 WITH RICHARD PASTOR AND JEFFERY KLAUDA, JPCB 122(26) - RDTITL> * PP. 6744 - 6754. ANA WEST, 1/20 WITH VALERIA ZONI, WALTER TEAGUE JR., ALISON - RDTITL> * LEONARD, STEFANO VANNI, KLAUS GAWRISCH, STEPHANIE TRISTAM-NAGLE, JONATHAN - RDTITL> * SACHS, AND JEFFERY KLAUDA, JPCB 124(5) PP. 828 - 839. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_lipid.rtf - CHARMM> !par_all36_lipid.prm - CHARMM> !top_all36_cgenff.rtf - CHARMM> !par_all36_cgenff.prm - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * C36 ETHER MODEL COMPOUNDS - RDTITL> * - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS - RDTITL> * - PARRDR> Error: Repeated ANGLE parameter ( 3560): CG32 OG30 CG31 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for carbohydrates - CHARMM> stream toppar/toppar_all36_carb_glycolipid.str - VOPEN> Attempting to open::toppar/toppar_all36_carb_glycolipid.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_carb_glycolipid.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR GLYCOLIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PIP RELATED PARAMETERS - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 723): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 728): CG2R NG30 is replaced - PARRDR> Error: Repeated BOND parameter ( 860): CG33 NG30 is replaced - PARRDR> Error: Repeated BOND parameter ( 873): CG33 HGA3 is replaced - PARRDR> Error: Repeated BOND parameter ( 979): NG3N NG3N is replaced - PARRDR> Error: Repeated BOND parameter ( 980): NG3N HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 3574): CG30 CG32 CG30 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1839): NG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1844): NG2R CG2R NG30 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2365): NG30 CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2378): HGA3 CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2800): CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2872): CG2R NG30 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2875): CG33 NG30 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2935): NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2871): CG2R NG30 CG32 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2873): CG32 NG30 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9429): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9430): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9431): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9429): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9430): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9431): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9429): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9430): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9431): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9041): CG30 CG32 CG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9041): CG30 CG32 CG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9041): CG30 CG32 CG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5585): NG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5599): NG30 CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5669): NG2R CG2R NG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 7174): HGA3 CG33 NG30 CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7175): HGA3 CG33 NG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8124): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8125): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8126): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8124): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8125): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8126): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8124): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8125): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8126): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5668): NG2R CG2R NG30 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6780): HGA2 CG32 NG30 CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 9522): NG31 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9523): NG31 CG32 CG32 NG31 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_carb_glycopeptide.str - VOPEN> Attempting to open::toppar/toppar_all36_carb_glycopeptide.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_carb_glycopeptide.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR GLYCOPEPTIDE LINKAGES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETES - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_carb_imlab.str - VOPEN> Attempting to open::toppar/toppar_all36_carb_imlab.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_carb_imlab.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * GLYCAN CHEMICAL MODIFICATION PATCHES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * GLYCAN CHEMICAL MODIFICATION PATCHES - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for spin/fluorophore labels - CHARMM> stream toppar/toppar_all36_label_spin.str - VOPEN> Attempting to open::toppar/toppar_all36_label_spin.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_label_spin.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> *>>>>> TOPOLOGY FOR NITROXYDE SPIN LABELS <<<<<<< - RDTITL> * SHAHIDUL M. ISLAM, UNIVERSITY OF CHICAGO - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! please reference the following: - CHARMM> !Sezer, D., Freed J. H., and Roux, B. “Parametrization, Molecular Dynamics Simulation, and Calculation of Electron Spin - CHARMM> !Resonance Spectra of a Nitroxide Spin Label on a Polyalanine alpha-Helix” J. Phys. Chem. B 2008, 112, 5755-5767 - CHARMM> - - CHARMM> !Islam, S. M., and Roux, B. “Parameterization and molecular dynamics simulations of a - CHARMM> !conformationally constrained double linked spin label constrained by EPR/DEER data” - CHARMM> !(planed submission to J journal) - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "554" - Parameter: NAT <- "554" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "554" - Parameter: NAT -> "554" - RDCMND: can not substitute energy "?NATC"" - Comparing ""554"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "554" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SPIN LABEL - RDTITL> * - - CHARMM> - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR SPIN LABEL - RDTITL> * - PARRDR> WARNING: ATOMS IN BOND CBD CP 222.50000 1.52700 DONT EXIST - PARRDR> Error: Repeated BOND parameter ( 530): CG2O CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 939): CG3R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1384): CG2R CG2O NG2S is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1385): CG2R CG2O OG2D is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1518): CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2627): CG3R CG3R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2633): NG2R CG3R HGA1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2754): CG2R NG2R CG3R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2758): CG3R NG2R HGP1 is replaced - PARRDR> WARNING: ATOMS IN ANGLE H1 CG32 CT1 26.50000 110.10000 DONT EXIST - **** Warning **** The following extraneous characters - were found while command processing in PARRDR - 22.53 2.17900 - PARRDR> Error: Repeated DIHE parameter ( 3518): NG2S CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3519): NG2S CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3522): OG2D CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3523): OG2D CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3747): CG2R CG2O NG2S HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4656): NG2R CG2R NG2R CG3R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4665): OG2D CG2R NG2R CG3R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7980): NG2R CG3R CG3R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7981): NG2R CG3R CG3R HGA1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 7992): CG3R CG3R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7993): CG3R CG3R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 7996): HGA1 CG3R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7997): HGA1 CG3R NG2R HGP1 is replaced - PARRDR> Error: Repeated IMPH parameter ( 117): CG2O CG2R NG2S OG2D is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_label_fluorophore.str - VOPEN> Attempting to open::toppar/toppar_all36_label_fluorophore.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_label_fluorophore.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FILES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * MINI FORCE FIELD PARAMETER FILE. - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 1542): CG33 CG3C is replaced - PARRDR> Error: Repeated BOND parameter ( 1544): CG3C SG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 5157): CG3C CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 5160): CG33 CG3C CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 5164): SG31 CG3C HGA1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 14461): HGA3 CG33 CG3C CG33 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> - - CHARMM> ! Custom topology and parameter files for BMI - CHARMM> open read card unit 10 name bmi/bmi.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::bmi/bmi.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/bmi/bmi.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * TOPOLOGIES GENERATED BY - TITLE> * CHARMM GENERAL FORCE FIELD (CGENFF) PROGRAM VERSION 2.4.0 - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name bmi/bmi.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::bmi/bmi.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/bmi/bmi.prm - - CHARMM> read para flex card unit 20 append - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * PARAMETERS GENERATED BY ANALOGY BY - TITLE> * CHARMM GENERAL FORCE FIELD (CGENFF) PROGRAM VERSION 2.4.0 - TITLE> * - PARRDR> Error: Repeated BOND parameter ( 634): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 635): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 645): CG2R HGR5 is replaced - PARRDR> Error: Repeated BOND parameter ( 649): CG2R CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 655): CG2R CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 660): CG2R CG33 is replaced - PARRDR> Error: Repeated BOND parameter ( 687): CG2R HGR6 is replaced - PARRDR> Error: Repeated BOND parameter ( 741): CG2R CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 744): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 745): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 873): CG33 HGA3 is replaced - PARRDR> Error: Repeated BOND parameter ( 955): NG2R HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1619): NG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1623): NG2R CG2R HGR5 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1625): NG2R CG2R HGR5 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1654): CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1660): CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1665): CG2R CG2R CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1692): CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1710): CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1879): CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1882): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1883): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1901): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1902): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2343): CG2R CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2378): HGA3 CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2695): CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2716): CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2721): CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2729): CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4620): NG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4629): HGR5 CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4645): NG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4650): NG2R CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4654): HGR5 CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4659): HGR5 CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4772): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4778): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4783): CG2R CG2R CG2R CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4809): CG2R CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4826): CG2R CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4840): CG33 CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4892): HGR6 CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4972): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4975): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4976): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4997): HGR6 CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5000): HGR6 CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5049): CG2R CG2R CG33 HGA3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5785): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5788): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5789): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5808): NG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5834): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5838): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5843): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5846): CG2R CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5850): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5855): CG2R CG2R NG2R HGP1 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> - - VCLOSE: Closing unit 99 with status "KEEP" - - RETURNING TO INPUT STREAM 5 - - CHARMM> - - CHARMM> ! Read PSF and Coordinates - CHARMM> open read unit 10 card name step1_pdbreader.psf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step1_pdbreader.psf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/step1_pdbreader.psf - - CHARMM> read psf unit 10 card - MAINIO> Protein structure file being read from unit 10. - PSFRD2> Reading PSF in the expanded format. - TITLE> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J - TITLE> * READ PDB, MANIPULATE STRUCTURE IF NEEDED, AND GENERATE TOPOLOGY FILE - TITLE> * DATE: 4/13/21 5: 9: 0 CREATED BY USER: apache - TITLE> * - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 1 Number of residues = 1 - Number of atoms = 18 Number of groups = 1 - Number of bonds = 19 Number of angles = 31 - Number of dihedrals = 42 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 0 Number of HB donors = 0 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> open read unit 10 card name step1_pdbreader.crd - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step1_pdbreader.crd:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/step1_pdbreader.crd - - CHARMM> read coor unit 10 card - SPATIAL COORDINATES BEING READ FROM UNIT 10 - TITLE> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J - TITLE> * READ PDB, MANIPULATE STRUCTURE IF NEEDED, AND GENERATE TOPOLOGY FILE - TITLE> * DATE: 4/13/21 5: 9: 0 CREATED BY USER: APACHE - TITLE> * - - CHARMM> - - CHARMM> !Reorient Solute (should be here) - CHARMM> coor orient - - ORIENT THE COORDINATES TO ALIGN WITH AXIS - - MOMENTS - 51.47569437 0.58266929 18.55152233 - 54.09708904 -11.88062270 - 11.34692866 - - Transpose of the rotation matrix - 0.399582 -0.585578 0.705289 - 0.052077 0.782638 0.620294 - -0.915217 -0.211130 0.343224 - CENTER OF ATOMS BEFORE TRANSLATION 5.18660 -7.67499 21.86829 - AXIS OF ROTATION IS 0.430847 -0.839752 -0.330435 ANGLE IS 74.77 - - ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. - - - CHARMM> coor stat sele all end - SELRPN> 18 atoms have been selected out of 18 - STATISTICS FOR 18 SELECTED ATOMS: - XMIN = -3.762298 XMAX = 2.786173 XAVE = 0.000000 - YMIN = -3.159521 YMAX = 2.452322 YAVE = 0.000000 - ZMIN = -0.798598 ZMAX = 0.990537 ZAVE = 0.000000 - WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 - - CHARMM> !Read Water in - CHARMM> stream step2.1_waterbox.str - VOPEN> Attempting to open::step2.1_waterbox.str:: - OPNLGU> Unit 99 opened for READONLY access to /home/charmm-gui/data/www/1830487955/step2.1_waterbox.str - - INPUT STREAM SWITCHING TO UNIT 99 - RDTITL> READ SEQUENCE TIP3 612 - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> READ SEQUENCE TIP3 612 - - CHARMM> GENERATE SOLV SETUP NOANGLE NODIHEDRAL - NO PATCHING WILL BE DONE ON THE FIRST RESIDUE - NO PATCHING WILL BE DONE ON THE LAST RESIDUE - GENPSF> Segment 2 has been generated. Its identifier is SOLV. - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 2 Number of residues = 613 - Number of atoms = 1854 Number of groups = 613 - Number of bonds = 1855 Number of angles = 643 - Number of dihedrals = 42 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 612 Number of HB donors = 1224 - Number of NB exclusions = 0 Total charge = 0.00000 - - VCLOSE: Closing unit 99 with status "KEEP" - - RETURNING TO INPUT STREAM 5 - - CHARMM> - - CHARMM> open read card unit 30 name step2.1_waterbox.crd - VOPEN> Attempting to open::step2.1_waterbox.crd:: - OPNLGU> Unit 30 opened for READONLY access to /home/charmm-gui/data/www/1830487955/step2.1_waterbox.crd - - CHARMM> read coor card unit 30 append - SPATIAL COORDINATES BEING READ FROM UNIT 30 - A RESIDUE OFFSET OF 1 WILL BE USED. - INFO: A subset of total atoms will be read. - - TITLE> * EQUILIBRATED WATER - TITLE> * DATE: 4/13/21 5: 9:25 CREATED BY USER: APACHE - TITLE> * - - CHARMM> close unit 30 - VCLOSE: Closing unit 30 with status "KEEP" - - CHARMM> - - CHARMM> ! - CHARMM> ! Remove water molecules close to or overlapped with - CHARMM> ! biomolecule, crystal water, and generated ions - CHARMM> ! - CHARMM> - - CHARMM> define TOTO sele .not. hydrogen .and. .not. segid SOLV end - SELRPN> 10 atoms have been selected out of 1854 - - CHARMM> if ?nsel .gt. 0 then - RDCMND substituted energy or value "?NSEL" to "10" - Comparing "10" and "0". - IF test evaluated as true. Performing command - - CHARMM> define target sele .byres. ( ( type OH2 .and. segid SOLV ) .and. ( TOTO .around. 2.8 ) ) end - SELRPN> 36 atoms have been selected out of 1854 - - CHARMM> if ?nsel .gt. 0 delete atom sele target end - RDCMND substituted energy or value "?NSEL" to "36" - Comparing "36" and "0". - IF test evaluated as true. Performing command - SELRPN> 36 atoms have been selected out of 1854 - - Message from MAPIC: Atom numbers are changed. - - Message from MAPIC: 12 residues deleted. - DELTIC: 36 bonds deleted - DELTIC: 12 angles deleted - DELTIC: 24 donors deleted - DELTIC: 12 acceptors deleted - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 2 Number of residues = 601 - Number of atoms = 1818 Number of groups = 601 - Number of bonds = 1819 Number of angles = 631 - Number of dihedrals = 42 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 600 Number of HB donors = 1200 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> if @?imtube .eq. 1 then - Comparing "0" and "1". - IF test evaluated as false. Skip to ELSE or ENDIF - - CHARMM> join SOLV renumber - THE RESIDUE IDENTIFIERS HAVE BEEN RENUMBERED - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 2 Number of residues = 601 - Number of atoms = 1818 Number of groups = 601 - Number of bonds = 1819 Number of angles = 631 - Number of dihedrals = 42 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 600 Number of HB donors = 1200 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> endif - - CHARMM> coor stat sele type OH2 .and. segid SOLV end - SELRPN> 600 atoms have been selected out of 1818 - STATISTICS FOR 600 SELECTED ATOMS: - XMIN = -13.485525 XMAX = 13.365505 XAVE = -0.020603 - YMIN = -13.153335 YMAX = 13.382075 YAVE = 0.046620 - ZMIN = -13.420666 ZMAX = 13.439954 ZAVE = -0.013820 - WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 - - CHARMM> set nwater ?nsel - RDCMND substituted energy or value "?NSEL" to "600" - Parameter: NWATER <- "600" - - CHARMM> - - CHARMM> ! - CHARMM> ! Write coordinates and information of solvated system - CHARMM> ! - CHARMM> - - CHARMM> open write unit 10 card name step2_solvator.psf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step2_solvator.psf:: - OPNLGU> Unit 10 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step2_solvator.psf - - CHARMM> write psf unit 10 card - RDTITL> - RDTITL> No title read. - - CHARMM> - - CHARMM> open write card unit 10 name step2_solvator.pdb - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step2_solvator.pdb:: - OPNLGU> Unit 10 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step2_solvator.pdb - - CHARMM> write coor pdb unit 10 - RDTITL> - RDTITL> No title read. - Write CHARMM-pdb format - - CHARMM> - - CHARMM> open write unit 10 card name step2_solvator.crd - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step2_solvator.crd:: - OPNLGU> Unit 10 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step2_solvator.crd - - CHARMM> write coor unit 10 card - RDTITL> - RDTITL> No title read. - VCLOSE: Closing unit 10 with status "KEEP" - - CHARMM> - - CHARMM> open write unit 90 card name step2_solvator.str - VOPEN> Attempting to open::step2_solvator.str:: - OPNLGU> Unit 90 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step2_solvator.str - - CHARMM> write title unit 90 - RDTITL> ** ASSEMBLY SETTINGS - RDTITL> ** - RDTITL> * READ SEQUENCE TIP3 600 - RDTITL> * GENERATE SOLV SETUP NOANGLE NODIHEDRAL - RDTITL> * - - CHARMM> - - CHARMM> stop - VCLOSE: Closing unit 20 with status "KEEP" - VCLOSE: Closing unit 90 with status "KEEP" -$$$$$$ New timer profile $$$$$ - Total time 9.20 Other: 0.00 - - NORMAL TERMINATION BY NORMAL STOP - MOST SEVERE WARNING WAS AT LEVEL 1 - - $$$$$ JOB ACCOUNTING INFORMATION $$$$$ - ELAPSED TIME: 9.20 SECONDS - CPU TIME: 9.18 SECONDS diff --git a/data/benz/waterbox/step2_solvator.pdb b/data/benz/waterbox/step2_solvator.pdb deleted file mode 100644 index d21e3bad..00000000 --- a/data/benz/waterbox/step2_solvator.pdb +++ /dev/null @@ -1,1823 +0,0 @@ -REMARK GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J -REMARK SOLVATE PROTEIN IN WATER BOX -REMARK DATE: 4/13/21 5: 9:35 CREATED BY USER: apache -ATOM 1 C1 BMI 1 1.176 -1.969 -0.001 1.00 0.00 HETA -ATOM 2 C2 BMI 1 -0.218 -2.166 -0.000 1.00 0.00 HETA -ATOM 3 C3 BMI 1 -1.030 -1.039 0.000 1.00 0.00 HETA -ATOM 4 N1 BMI 1 -1.599 1.114 -0.001 1.00 0.00 HETA -ATOM 5 C4 BMI 1 -2.748 0.287 0.000 1.00 0.00 HETA -ATOM 6 N2 BMI 1 -2.440 -0.966 0.000 1.00 0.00 HETA -ATOM 7 C5 BMI 1 -0.518 0.224 -0.002 1.00 0.00 HETA -ATOM 8 C6 BMI 1 0.861 0.467 -0.003 1.00 0.00 HETA -ATOM 9 C7 BMI 1 1.715 -0.660 -0.003 1.00 0.00 HETA -ATOM 10 C8 BMI 1 1.435 1.853 -0.005 1.00 0.00 HETA -ATOM 11 H1 BMI 1 1.229 2.301 0.991 1.00 0.00 HETA -ATOM 12 H2 BMI 1 0.941 2.452 -0.799 1.00 0.00 HETA -ATOM 13 H3 BMI 1 2.531 1.795 -0.173 1.00 0.00 HETA -ATOM 14 H4 BMI 1 2.786 -0.520 -0.003 1.00 0.00 HETA -ATOM 15 H5 BMI 1 1.839 -2.822 -0.000 1.00 0.00 HETA -ATOM 16 H6 BMI 1 -0.641 -3.160 0.000 1.00 0.00 HETA -ATOM 17 H7 BMI 1 -1.557 2.123 -0.002 1.00 0.00 HETA -ATOM 18 H8 BMI 1 -3.762 0.687 0.002 1.00 0.00 HETA -ATOM 19 OH2 TIP3 1 -1.654 -3.470 -6.481 1.00 0.00 SOLV -ATOM 20 H1 TIP3 1 -1.565 -2.527 -6.614 1.00 0.00 SOLV -ATOM 21 H2 TIP3 1 -2.292 -3.746 -7.140 1.00 0.00 SOLV -ATOM 22 OH2 TIP3 2 -2.721 -4.215 -3.063 1.00 0.00 SOLV -ATOM 23 H1 TIP3 2 -2.759 -4.862 -2.358 1.00 0.00 SOLV -ATOM 24 H2 TIP3 2 -3.043 -4.682 -3.834 1.00 0.00 SOLV -ATOM 25 OH2 TIP3 3 -10.352 -4.601 -1.470 1.00 0.00 SOLV -ATOM 26 H1 TIP3 3 -10.311 -5.227 -0.746 1.00 0.00 SOLV -ATOM 27 H2 TIP3 3 -9.649 -3.977 -1.288 1.00 0.00 SOLV -ATOM 28 OH2 TIP3 4 0.985 -1.276 -4.761 1.00 0.00 SOLV -ATOM 29 H1 TIP3 4 0.545 -1.997 -4.311 1.00 0.00 SOLV -ATOM 30 H2 TIP3 4 0.972 -0.556 -4.131 1.00 0.00 SOLV -ATOM 31 OH2 TIP3 5 -9.429 -0.151 -2.935 1.00 0.00 SOLV -ATOM 32 H1 TIP3 5 -9.798 -0.953 -3.304 1.00 0.00 SOLV -ATOM 33 H2 TIP3 5 -8.488 -0.320 -2.888 1.00 0.00 SOLV -ATOM 34 OH2 TIP3 6 -12.819 -6.491 -7.542 1.00 0.00 SOLV -ATOM 35 H1 TIP3 6 -13.266 -5.645 -7.560 1.00 0.00 SOLV -ATOM 36 H2 TIP3 6 -13.380 -7.071 -8.057 1.00 0.00 SOLV -ATOM 37 OH2 TIP3 7 -12.108 -4.329 -5.416 1.00 0.00 SOLV -ATOM 38 H1 TIP3 7 -11.895 -5.099 -4.889 1.00 0.00 SOLV -ATOM 39 H2 TIP3 7 -11.370 -4.239 -6.019 1.00 0.00 SOLV -ATOM 40 OH2 TIP3 8 -1.903 3.828 -4.549 1.00 0.00 SOLV -ATOM 41 H1 TIP3 8 -1.283 3.151 -4.822 1.00 0.00 SOLV -ATOM 42 H2 TIP3 8 -2.111 3.610 -3.641 1.00 0.00 SOLV -ATOM 43 OH2 TIP3 9 -4.331 -1.783 -2.657 1.00 0.00 SOLV -ATOM 44 H1 TIP3 9 -4.027 -2.469 -3.251 1.00 0.00 SOLV -ATOM 45 H2 TIP3 9 -3.610 -1.664 -2.039 1.00 0.00 SOLV -ATOM 46 OH2 TIP3 10 4.332 -10.182 -1.796 1.00 0.00 SOLV -ATOM 47 H1 TIP3 10 4.381 -9.572 -1.060 1.00 0.00 SOLV -ATOM 48 H2 TIP3 10 4.757 -9.721 -2.519 1.00 0.00 SOLV -ATOM 49 OH2 TIP3 11 -1.190 -7.389 -2.329 1.00 0.00 SOLV -ATOM 50 H1 TIP3 11 -1.048 -8.335 -2.309 1.00 0.00 SOLV -ATOM 51 H2 TIP3 11 -1.297 -7.182 -3.258 1.00 0.00 SOLV -ATOM 52 OH2 TIP3 12 -8.036 -9.287 -5.057 1.00 0.00 SOLV -ATOM 53 H1 TIP3 12 -7.992 -8.428 -5.475 1.00 0.00 SOLV -ATOM 54 H2 TIP3 12 -8.493 -9.840 -5.690 1.00 0.00 SOLV -ATOM 55 OH2 TIP3 13 -0.313 -9.157 -6.656 1.00 0.00 SOLV -ATOM 56 H1 TIP3 13 0.333 -9.486 -6.031 1.00 0.00 SOLV -ATOM 57 H2 TIP3 13 0.197 -8.639 -7.279 1.00 0.00 SOLV -ATOM 58 OH2 TIP3 14 -11.415 -6.891 -4.294 1.00 0.00 SOLV -ATOM 59 H1 TIP3 14 -10.762 -7.441 -3.862 1.00 0.00 SOLV -ATOM 60 H2 TIP3 14 -11.392 -7.165 -5.211 1.00 0.00 SOLV -ATOM 61 OH2 TIP3 15 -6.259 -5.341 -5.079 1.00 0.00 SOLV -ATOM 62 H1 TIP3 15 -5.643 -5.867 -4.570 1.00 0.00 SOLV -ATOM 63 H2 TIP3 15 -6.845 -5.981 -5.483 1.00 0.00 SOLV -ATOM 64 OH2 TIP3 16 4.723 -8.704 0.440 1.00 0.00 SOLV -ATOM 65 H1 TIP3 16 4.035 -8.046 0.345 1.00 0.00 SOLV -ATOM 66 H2 TIP3 16 4.739 -8.901 1.377 1.00 0.00 SOLV -ATOM 67 OH2 TIP3 17 -9.225 -10.370 -0.982 1.00 0.00 SOLV -ATOM 68 H1 TIP3 17 -9.444 -9.839 -1.749 1.00 0.00 SOLV -ATOM 69 H2 TIP3 17 -9.893 -10.143 -0.335 1.00 0.00 SOLV -ATOM 70 OH2 TIP3 18 -1.856 -0.869 -7.439 1.00 0.00 SOLV -ATOM 71 H1 TIP3 18 -2.152 -1.192 -8.290 1.00 0.00 SOLV -ATOM 72 H2 TIP3 18 -2.181 0.030 -7.397 1.00 0.00 SOLV -ATOM 73 OH2 TIP3 19 -6.656 -2.694 -0.695 1.00 0.00 SOLV -ATOM 74 H1 TIP3 19 -7.396 -2.096 -0.592 1.00 0.00 SOLV -ATOM 75 H2 TIP3 19 -5.942 -2.140 -1.011 1.00 0.00 SOLV -ATOM 76 OH2 TIP3 20 1.451 -9.866 -4.675 1.00 0.00 SOLV -ATOM 77 H1 TIP3 20 1.235 -10.632 -4.143 1.00 0.00 SOLV -ATOM 78 H2 TIP3 20 2.106 -9.393 -4.162 1.00 0.00 SOLV -ATOM 79 OH2 TIP3 21 -9.632 -8.477 -3.030 1.00 0.00 SOLV -ATOM 80 H1 TIP3 21 -9.018 -7.845 -2.657 1.00 0.00 SOLV -ATOM 81 H2 TIP3 21 -9.120 -8.950 -3.687 1.00 0.00 SOLV -ATOM 82 OH2 TIP3 22 -8.249 -0.730 0.092 1.00 0.00 SOLV -ATOM 83 H1 TIP3 22 -8.254 0.150 -0.286 1.00 0.00 SOLV -ATOM 84 H2 TIP3 22 -9.102 -0.813 0.517 1.00 0.00 SOLV -ATOM 85 OH2 TIP3 23 -12.128 -1.059 -9.126 1.00 0.00 SOLV -ATOM 86 H1 TIP3 23 -12.400 -0.830 -10.015 1.00 0.00 SOLV -ATOM 87 H2 TIP3 23 -12.082 -0.221 -8.666 1.00 0.00 SOLV -ATOM 88 OH2 TIP3 24 1.798 -11.151 -0.996 1.00 0.00 SOLV -ATOM 89 H1 TIP3 24 1.062 -10.540 -1.034 1.00 0.00 SOLV -ATOM 90 H2 TIP3 24 2.481 -10.736 -1.522 1.00 0.00 SOLV -ATOM 91 OH2 TIP3 25 -5.199 -13.064 -3.530 1.00 0.00 SOLV -ATOM 92 H1 TIP3 25 -5.317 -14.012 -3.584 1.00 0.00 SOLV -ATOM 93 H2 TIP3 25 -6.054 -12.731 -3.257 1.00 0.00 SOLV -ATOM 94 OH2 TIP3 26 -0.251 2.344 -5.788 1.00 0.00 SOLV -ATOM 95 H1 TIP3 26 0.175 1.637 -6.273 1.00 0.00 SOLV -ATOM 96 H2 TIP3 26 0.066 3.145 -6.205 1.00 0.00 SOLV -ATOM 97 OH2 TIP3 27 0.909 0.245 -7.279 1.00 0.00 SOLV -ATOM 98 H1 TIP3 27 0.651 -0.445 -7.891 1.00 0.00 SOLV -ATOM 99 H2 TIP3 27 0.980 -0.198 -6.434 1.00 0.00 SOLV -ATOM 100 OH2 TIP3 28 -2.932 -4.226 -9.029 1.00 0.00 SOLV -ATOM 101 H1 TIP3 28 -3.644 -3.692 -9.381 1.00 0.00 SOLV -ATOM 102 H2 TIP3 28 -2.241 -4.171 -9.690 1.00 0.00 SOLV -ATOM 103 OH2 TIP3 29 -2.879 -5.769 -11.991 1.00 0.00 SOLV -ATOM 104 H1 TIP3 29 -2.178 -5.746 -11.340 1.00 0.00 SOLV -ATOM 105 H2 TIP3 29 -2.576 -6.397 -12.647 1.00 0.00 SOLV -ATOM 106 OH2 TIP3 30 4.437 -4.849 -0.736 1.00 0.00 SOLV -ATOM 107 H1 TIP3 30 3.784 -4.154 -0.647 1.00 0.00 SOLV -ATOM 108 H2 TIP3 30 4.902 -4.639 -1.546 1.00 0.00 SOLV -ATOM 109 OH2 TIP3 31 0.473 -4.017 -8.078 1.00 0.00 SOLV -ATOM 110 H1 TIP3 31 -0.259 -3.789 -7.505 1.00 0.00 SOLV -ATOM 111 H2 TIP3 31 0.921 -4.731 -7.623 1.00 0.00 SOLV -ATOM 112 OH2 TIP3 32 0.371 -5.843 0.990 1.00 0.00 SOLV -ATOM 113 H1 TIP3 32 0.451 -5.079 1.562 1.00 0.00 SOLV -ATOM 114 H2 TIP3 32 -0.231 -5.564 0.299 1.00 0.00 SOLV -ATOM 115 OH2 TIP3 33 -7.881 -3.387 -6.195 1.00 0.00 SOLV -ATOM 116 H1 TIP3 33 -8.212 -3.757 -7.014 1.00 0.00 SOLV -ATOM 117 H2 TIP3 33 -7.293 -4.057 -5.848 1.00 0.00 SOLV -ATOM 118 OH2 TIP3 34 -6.515 0.042 -3.514 1.00 0.00 SOLV -ATOM 119 H1 TIP3 34 -6.609 -0.537 -4.271 1.00 0.00 SOLV -ATOM 120 H2 TIP3 34 -5.785 -0.330 -3.018 1.00 0.00 SOLV -ATOM 121 OH2 TIP3 35 -7.515 -4.618 -2.562 1.00 0.00 SOLV -ATOM 122 H1 TIP3 35 -6.950 -4.497 -3.325 1.00 0.00 SOLV -ATOM 123 H2 TIP3 35 -7.196 -3.980 -1.923 1.00 0.00 SOLV -ATOM 124 OH2 TIP3 36 -6.635 -0.219 2.155 1.00 0.00 SOLV -ATOM 125 H1 TIP3 36 -6.946 0.564 2.611 1.00 0.00 SOLV -ATOM 126 H2 TIP3 36 -7.285 -0.372 1.470 1.00 0.00 SOLV -ATOM 127 OH2 TIP3 37 -0.656 -4.855 -10.393 1.00 0.00 SOLV -ATOM 128 H1 TIP3 37 -0.076 -4.705 -9.646 1.00 0.00 SOLV -ATOM 129 H2 TIP3 37 -0.242 -4.384 -11.116 1.00 0.00 SOLV -ATOM 130 OH2 TIP3 38 -9.715 -4.021 1.384 1.00 0.00 SOLV -ATOM 131 H1 TIP3 38 -9.644 -3.370 2.082 1.00 0.00 SOLV -ATOM 132 H2 TIP3 38 -10.605 -3.918 1.049 1.00 0.00 SOLV -ATOM 133 OH2 TIP3 39 -2.929 1.882 -6.957 1.00 0.00 SOLV -ATOM 134 H1 TIP3 39 -2.455 2.178 -6.180 1.00 0.00 SOLV -ATOM 135 H2 TIP3 39 -3.492 2.620 -7.190 1.00 0.00 SOLV -ATOM 136 OH2 TIP3 40 -8.395 1.853 2.919 1.00 0.00 SOLV -ATOM 137 H1 TIP3 40 -8.388 1.717 1.971 1.00 0.00 SOLV -ATOM 138 H2 TIP3 40 -9.311 1.736 3.171 1.00 0.00 SOLV -ATOM 139 OH2 TIP3 41 3.043 -13.105 -10.580 1.00 0.00 SOLV -ATOM 140 H1 TIP3 41 2.143 -12.966 -10.285 1.00 0.00 SOLV -ATOM 141 H2 TIP3 41 3.295 -12.273 -10.982 1.00 0.00 SOLV -ATOM 142 OH2 TIP3 42 -8.891 -4.317 -8.606 1.00 0.00 SOLV -ATOM 143 H1 TIP3 42 -9.183 -3.549 -9.097 1.00 0.00 SOLV -ATOM 144 H2 TIP3 42 -9.566 -4.976 -8.769 1.00 0.00 SOLV -ATOM 145 OH2 TIP3 43 4.232 1.261 -12.203 1.00 0.00 SOLV -ATOM 146 H1 TIP3 43 4.306 2.200 -12.033 1.00 0.00 SOLV -ATOM 147 H2 TIP3 43 5.138 0.956 -12.260 1.00 0.00 SOLV -ATOM 148 OH2 TIP3 44 -12.798 -1.954 0.209 1.00 0.00 SOLV -ATOM 149 H1 TIP3 44 -13.299 -1.982 -0.606 1.00 0.00 SOLV -ATOM 150 H2 TIP3 44 -12.793 -2.860 0.519 1.00 0.00 SOLV -ATOM 151 OH2 TIP3 45 -13.048 0.826 -2.907 1.00 0.00 SOLV -ATOM 152 H1 TIP3 45 -12.102 0.682 -2.926 1.00 0.00 SOLV -ATOM 153 H2 TIP3 45 -13.160 1.610 -2.370 1.00 0.00 SOLV -ATOM 154 OH2 TIP3 46 5.150 1.492 2.775 1.00 0.00 SOLV -ATOM 155 H1 TIP3 46 5.101 0.537 2.738 1.00 0.00 SOLV -ATOM 156 H2 TIP3 46 4.323 1.760 3.177 1.00 0.00 SOLV -ATOM 157 OH2 TIP3 47 -3.457 4.838 -8.542 1.00 0.00 SOLV -ATOM 158 H1 TIP3 47 -3.532 4.717 -9.489 1.00 0.00 SOLV -ATOM 159 H2 TIP3 47 -3.424 5.788 -8.424 1.00 0.00 SOLV -ATOM 160 OH2 TIP3 48 -9.804 3.627 -6.762 1.00 0.00 SOLV -ATOM 161 H1 TIP3 48 -9.652 3.279 -5.883 1.00 0.00 SOLV -ATOM 162 H2 TIP3 48 -10.655 3.271 -7.017 1.00 0.00 SOLV -ATOM 163 OH2 TIP3 49 -0.355 3.992 -11.540 1.00 0.00 SOLV -ATOM 164 H1 TIP3 49 0.020 3.248 -12.011 1.00 0.00 SOLV -ATOM 165 H2 TIP3 49 -0.351 3.723 -10.622 1.00 0.00 SOLV -ATOM 166 OH2 TIP3 50 -0.687 3.918 -8.791 1.00 0.00 SOLV -ATOM 167 H1 TIP3 50 -1.622 4.018 -8.612 1.00 0.00 SOLV -ATOM 168 H2 TIP3 50 -0.406 3.209 -8.213 1.00 0.00 SOLV -ATOM 169 OH2 TIP3 51 2.302 -7.015 3.256 1.00 0.00 SOLV -ATOM 170 H1 TIP3 51 1.895 -6.534 2.535 1.00 0.00 SOLV -ATOM 171 H2 TIP3 51 2.343 -7.920 2.948 1.00 0.00 SOLV -ATOM 172 OH2 TIP3 52 -10.549 -0.631 1.252 1.00 0.00 SOLV -ATOM 173 H1 TIP3 52 -10.333 -0.992 2.112 1.00 0.00 SOLV -ATOM 174 H2 TIP3 52 -11.405 -1.005 1.043 1.00 0.00 SOLV -ATOM 175 OH2 TIP3 53 -7.930 -12.161 -2.752 1.00 0.00 SOLV -ATOM 176 H1 TIP3 53 -8.792 -12.248 -3.160 1.00 0.00 SOLV -ATOM 177 H2 TIP3 53 -7.953 -11.305 -2.325 1.00 0.00 SOLV -ATOM 178 OH2 TIP3 54 -3.267 -12.439 0.622 1.00 0.00 SOLV -ATOM 179 H1 TIP3 54 -2.847 -12.854 1.375 1.00 0.00 SOLV -ATOM 180 H2 TIP3 54 -4.200 -12.617 0.740 1.00 0.00 SOLV -ATOM 181 OH2 TIP3 55 0.059 -8.683 1.476 1.00 0.00 SOLV -ATOM 182 H1 TIP3 55 -0.455 -8.809 2.273 1.00 0.00 SOLV -ATOM 183 H2 TIP3 55 -0.096 -7.771 1.231 1.00 0.00 SOLV -ATOM 184 OH2 TIP3 56 0.822 -3.822 -12.763 1.00 0.00 SOLV -ATOM 185 H1 TIP3 56 0.864 -4.045 -13.693 1.00 0.00 SOLV -ATOM 186 H2 TIP3 56 1.671 -3.423 -12.573 1.00 0.00 SOLV -ATOM 187 OH2 TIP3 57 -3.606 -9.946 -12.093 1.00 0.00 SOLV -ATOM 188 H1 TIP3 57 -3.859 -9.927 -11.170 1.00 0.00 SOLV -ATOM 189 H2 TIP3 57 -3.862 -10.818 -12.394 1.00 0.00 SOLV -ATOM 190 OH2 TIP3 58 -7.839 -7.195 -1.657 1.00 0.00 SOLV -ATOM 191 H1 TIP3 58 -8.481 -7.235 -0.948 1.00 0.00 SOLV -ATOM 192 H2 TIP3 58 -7.802 -6.269 -1.895 1.00 0.00 SOLV -ATOM 193 OH2 TIP3 59 -7.842 -6.974 -6.745 1.00 0.00 SOLV -ATOM 194 H1 TIP3 59 -8.735 -7.315 -6.804 1.00 0.00 SOLV -ATOM 195 H2 TIP3 59 -7.392 -7.351 -7.501 1.00 0.00 SOLV -ATOM 196 OH2 TIP3 60 -2.307 -6.558 -7.928 1.00 0.00 SOLV -ATOM 197 H1 TIP3 60 -2.716 -5.743 -8.220 1.00 0.00 SOLV -ATOM 198 H2 TIP3 60 -1.586 -6.698 -8.543 1.00 0.00 SOLV -ATOM 199 OH2 TIP3 61 -3.205 -6.382 3.560 1.00 0.00 SOLV -ATOM 200 H1 TIP3 61 -3.767 -7.087 3.881 1.00 0.00 SOLV -ATOM 201 H2 TIP3 61 -2.378 -6.503 4.028 1.00 0.00 SOLV -ATOM 202 OH2 TIP3 62 -1.302 -7.112 -5.114 1.00 0.00 SOLV -ATOM 203 H1 TIP3 62 -1.497 -6.506 -5.829 1.00 0.00 SOLV -ATOM 204 H2 TIP3 62 -1.121 -7.946 -5.549 1.00 0.00 SOLV -ATOM 205 OH2 TIP3 63 -10.089 -6.875 0.210 1.00 0.00 SOLV -ATOM 206 H1 TIP3 63 -10.127 -6.475 1.079 1.00 0.00 SOLV -ATOM 207 H2 TIP3 63 -10.580 -7.692 0.300 1.00 0.00 SOLV -ATOM 208 OH2 TIP3 64 -6.723 -9.501 -12.992 1.00 0.00 SOLV -ATOM 209 H1 TIP3 64 -7.154 -9.946 -12.262 1.00 0.00 SOLV -ATOM 210 H2 TIP3 64 -7.442 -9.129 -13.504 1.00 0.00 SOLV -ATOM 211 OH2 TIP3 65 -13.481 -9.759 -5.940 1.00 0.00 SOLV -ATOM 212 H1 TIP3 65 -12.850 -9.787 -5.220 1.00 0.00 SOLV -ATOM 213 H2 TIP3 65 -13.032 -10.184 -6.670 1.00 0.00 SOLV -ATOM 214 OH2 TIP3 66 -12.207 -9.012 -10.516 1.00 0.00 SOLV -ATOM 215 H1 TIP3 66 -11.733 -8.421 -11.101 1.00 0.00 SOLV -ATOM 216 H2 TIP3 66 -12.924 -8.482 -10.169 1.00 0.00 SOLV -ATOM 217 OH2 TIP3 67 -2.038 -5.474 -0.443 1.00 0.00 SOLV -ATOM 218 H1 TIP3 67 -1.715 -6.105 -1.086 1.00 0.00 SOLV -ATOM 219 H2 TIP3 67 -2.478 -6.009 0.218 1.00 0.00 SOLV -ATOM 220 OH2 TIP3 68 -5.261 -9.546 -5.659 1.00 0.00 SOLV -ATOM 221 H1 TIP3 68 -6.172 -9.490 -5.370 1.00 0.00 SOLV -ATOM 222 H2 TIP3 68 -4.755 -9.607 -4.848 1.00 0.00 SOLV -ATOM 223 OH2 TIP3 69 -10.432 -7.918 -6.832 1.00 0.00 SOLV -ATOM 224 H1 TIP3 69 -11.322 -7.818 -7.172 1.00 0.00 SOLV -ATOM 225 H2 TIP3 69 -10.136 -8.759 -7.178 1.00 0.00 SOLV -ATOM 226 OH2 TIP3 70 -6.779 -7.917 -9.176 1.00 0.00 SOLV -ATOM 227 H1 TIP3 70 -5.848 -7.788 -8.997 1.00 0.00 SOLV -ATOM 228 H2 TIP3 70 -6.994 -7.248 -9.825 1.00 0.00 SOLV -ATOM 229 OH2 TIP3 71 -0.856 -10.312 -2.395 1.00 0.00 SOLV -ATOM 230 H1 TIP3 71 -1.532 -10.180 -1.731 1.00 0.00 SOLV -ATOM 231 H2 TIP3 71 -1.341 -10.467 -3.205 1.00 0.00 SOLV -ATOM 232 OH2 TIP3 72 -8.105 -6.723 -11.609 1.00 0.00 SOLV -ATOM 233 H1 TIP3 72 -8.648 -7.103 -12.300 1.00 0.00 SOLV -ATOM 234 H2 TIP3 72 -7.272 -6.529 -12.038 1.00 0.00 SOLV -ATOM 235 OH2 TIP3 73 2.432 5.360 3.882 1.00 0.00 SOLV -ATOM 236 H1 TIP3 73 2.632 5.784 3.048 1.00 0.00 SOLV -ATOM 237 H2 TIP3 73 3.087 5.704 4.489 1.00 0.00 SOLV -ATOM 238 OH2 TIP3 74 -9.970 -2.166 3.490 1.00 0.00 SOLV -ATOM 239 H1 TIP3 74 -9.238 -1.911 4.052 1.00 0.00 SOLV -ATOM 240 H2 TIP3 74 -10.750 -1.962 4.006 1.00 0.00 SOLV -ATOM 241 OH2 TIP3 75 -3.941 -6.759 -3.772 1.00 0.00 SOLV -ATOM 242 H1 TIP3 75 -3.376 -7.305 -4.319 1.00 0.00 SOLV -ATOM 243 H2 TIP3 75 -4.088 -7.281 -2.983 1.00 0.00 SOLV -ATOM 244 OH2 TIP3 76 -8.939 -10.622 -7.353 1.00 0.00 SOLV -ATOM 245 H1 TIP3 76 -9.256 -11.525 -7.389 1.00 0.00 SOLV -ATOM 246 H2 TIP3 76 -8.157 -10.621 -7.906 1.00 0.00 SOLV -ATOM 247 OH2 TIP3 77 -5.314 -8.370 -1.358 1.00 0.00 SOLV -ATOM 248 H1 TIP3 77 -6.150 -7.917 -1.248 1.00 0.00 SOLV -ATOM 249 H2 TIP3 77 -4.790 -8.095 -0.606 1.00 0.00 SOLV -ATOM 250 OH2 TIP3 78 -4.770 -2.158 -9.673 1.00 0.00 SOLV -ATOM 251 H1 TIP3 78 -5.515 -2.665 -9.996 1.00 0.00 SOLV -ATOM 252 H2 TIP3 78 -4.904 -2.109 -8.727 1.00 0.00 SOLV -ATOM 253 OH2 TIP3 79 -0.872 -9.344 -11.474 1.00 0.00 SOLV -ATOM 254 H1 TIP3 79 -1.811 -9.232 -11.625 1.00 0.00 SOLV -ATOM 255 H2 TIP3 79 -0.575 -8.487 -11.167 1.00 0.00 SOLV -ATOM 256 OH2 TIP3 80 -0.154 -7.476 -9.813 1.00 0.00 SOLV -ATOM 257 H1 TIP3 80 0.738 -7.614 -9.494 1.00 0.00 SOLV -ATOM 258 H2 TIP3 80 -0.098 -6.686 -10.350 1.00 0.00 SOLV -ATOM 259 OH2 TIP3 81 -9.645 -2.863 -3.904 1.00 0.00 SOLV -ATOM 260 H1 TIP3 81 -8.900 -2.865 -4.505 1.00 0.00 SOLV -ATOM 261 H2 TIP3 81 -9.567 -3.686 -3.422 1.00 0.00 SOLV -ATOM 262 OH2 TIP3 82 -2.644 -0.699 -10.648 1.00 0.00 SOLV -ATOM 263 H1 TIP3 82 -2.940 0.128 -10.266 1.00 0.00 SOLV -ATOM 264 H2 TIP3 82 -3.347 -1.319 -10.452 1.00 0.00 SOLV -ATOM 265 OH2 TIP3 83 -12.637 -4.402 1.411 1.00 0.00 SOLV -ATOM 266 H1 TIP3 83 -12.414 -4.820 2.243 1.00 0.00 SOLV -ATOM 267 H2 TIP3 83 -13.239 -5.015 0.989 1.00 0.00 SOLV -ATOM 268 OH2 TIP3 84 -5.621 -4.885 3.624 1.00 0.00 SOLV -ATOM 269 H1 TIP3 84 -5.917 -5.051 2.729 1.00 0.00 SOLV -ATOM 270 H2 TIP3 84 -4.689 -5.105 3.614 1.00 0.00 SOLV -ATOM 271 OH2 TIP3 85 4.731 -7.267 -10.119 1.00 0.00 SOLV -ATOM 272 H1 TIP3 85 4.177 -7.663 -10.791 1.00 0.00 SOLV -ATOM 273 H2 TIP3 85 4.831 -6.357 -10.396 1.00 0.00 SOLV -ATOM 274 OH2 TIP3 86 4.694 -1.467 2.719 1.00 0.00 SOLV -ATOM 275 H1 TIP3 86 3.843 -1.228 2.351 1.00 0.00 SOLV -ATOM 276 H2 TIP3 86 5.285 -1.484 1.965 1.00 0.00 SOLV -ATOM 277 OH2 TIP3 87 3.026 1.519 -9.653 1.00 0.00 SOLV -ATOM 278 H1 TIP3 87 2.653 0.693 -9.344 1.00 0.00 SOLV -ATOM 279 H2 TIP3 87 3.304 1.336 -10.551 1.00 0.00 SOLV -ATOM 280 OH2 TIP3 88 0.187 -3.673 -2.632 1.00 0.00 SOLV -ATOM 281 H1 TIP3 88 -0.742 -3.905 -2.659 1.00 0.00 SOLV -ATOM 282 H2 TIP3 88 0.638 -4.450 -2.962 1.00 0.00 SOLV -ATOM 283 OH2 TIP3 89 -7.270 0.655 -6.499 1.00 0.00 SOLV -ATOM 284 H1 TIP3 89 -6.743 1.429 -6.699 1.00 0.00 SOLV -ATOM 285 H2 TIP3 89 -8.150 0.880 -6.801 1.00 0.00 SOLV -ATOM 286 OH2 TIP3 90 -11.515 -4.482 -11.912 1.00 0.00 SOLV -ATOM 287 H1 TIP3 90 -10.899 -3.856 -11.533 1.00 0.00 SOLV -ATOM 288 H2 TIP3 90 -12.377 -4.166 -11.640 1.00 0.00 SOLV -ATOM 289 OH2 TIP3 91 -5.843 -1.682 -6.923 1.00 0.00 SOLV -ATOM 290 H1 TIP3 91 -6.084 -0.756 -6.881 1.00 0.00 SOLV -ATOM 291 H2 TIP3 91 -6.584 -2.141 -6.527 1.00 0.00 SOLV -ATOM 292 OH2 TIP3 92 -5.328 2.467 -0.608 1.00 0.00 SOLV -ATOM 293 H1 TIP3 92 -4.966 3.322 -0.841 1.00 0.00 SOLV -ATOM 294 H2 TIP3 92 -4.797 2.176 0.133 1.00 0.00 SOLV -ATOM 295 OH2 TIP3 93 -7.160 3.340 -7.378 1.00 0.00 SOLV -ATOM 296 H1 TIP3 93 -8.110 3.446 -7.326 1.00 0.00 SOLV -ATOM 297 H2 TIP3 93 -6.808 4.161 -7.033 1.00 0.00 SOLV -ATOM 298 OH2 TIP3 94 0.419 -0.504 -11.833 1.00 0.00 SOLV -ATOM 299 H1 TIP3 94 0.772 -0.884 -11.029 1.00 0.00 SOLV -ATOM 300 H2 TIP3 94 -0.530 -0.598 -11.746 1.00 0.00 SOLV -ATOM 301 OH2 TIP3 95 4.922 3.975 -11.632 1.00 0.00 SOLV -ATOM 302 H1 TIP3 95 5.666 4.561 -11.772 1.00 0.00 SOLV -ATOM 303 H2 TIP3 95 4.228 4.543 -11.299 1.00 0.00 SOLV -ATOM 304 OH2 TIP3 96 -11.003 -9.649 0.969 1.00 0.00 SOLV -ATOM 305 H1 TIP3 96 -11.896 -9.310 0.902 1.00 0.00 SOLV -ATOM 306 H2 TIP3 96 -11.102 -10.504 1.388 1.00 0.00 SOLV -ATOM 307 OH2 TIP3 97 1.285 -1.832 -9.607 1.00 0.00 SOLV -ATOM 308 H1 TIP3 97 1.007 -2.560 -9.050 1.00 0.00 SOLV -ATOM 309 H2 TIP3 97 2.212 -1.713 -9.401 1.00 0.00 SOLV -ATOM 310 OH2 TIP3 98 -11.352 2.156 -0.596 1.00 0.00 SOLV -ATOM 311 H1 TIP3 98 -11.135 1.224 -0.627 1.00 0.00 SOLV -ATOM 312 H2 TIP3 98 -11.106 2.430 0.288 1.00 0.00 SOLV -ATOM 313 OH2 TIP3 99 -5.490 0.607 -13.386 1.00 0.00 SOLV -ATOM 314 H1 TIP3 99 -5.252 -0.141 -13.933 1.00 0.00 SOLV -ATOM 315 H2 TIP3 99 -5.759 0.219 -12.554 1.00 0.00 SOLV -ATOM 316 OH2 TIP3 100 -6.553 0.178 -10.930 1.00 0.00 SOLV -ATOM 317 H1 TIP3 100 -6.407 -0.342 -10.140 1.00 0.00 SOLV -ATOM 318 H2 TIP3 100 -6.556 1.084 -10.624 1.00 0.00 SOLV -ATOM 319 OH2 TIP3 101 -10.100 -2.570 -10.420 1.00 0.00 SOLV -ATOM 320 H1 TIP3 101 -10.786 -2.218 -9.853 1.00 0.00 SOLV -ATOM 321 H2 TIP3 101 -9.578 -1.807 -10.666 1.00 0.00 SOLV -ATOM 322 OH2 TIP3 102 -2.269 -9.908 -0.141 1.00 0.00 SOLV -ATOM 323 H1 TIP3 102 -1.570 -9.834 0.509 1.00 0.00 SOLV -ATOM 324 H2 TIP3 102 -2.650 -10.772 0.014 1.00 0.00 SOLV -ATOM 325 OH2 TIP3 103 -1.484 -10.256 -9.043 1.00 0.00 SOLV -ATOM 326 H1 TIP3 103 -1.264 -9.784 -9.847 1.00 0.00 SOLV -ATOM 327 H2 TIP3 103 -0.926 -9.861 -8.373 1.00 0.00 SOLV -ATOM 328 OH2 TIP3 104 -3.816 1.875 -10.181 1.00 0.00 SOLV -ATOM 329 H1 TIP3 104 -4.632 2.372 -10.128 1.00 0.00 SOLV -ATOM 330 H2 TIP3 104 -3.286 2.350 -10.821 1.00 0.00 SOLV -ATOM 331 OH2 TIP3 105 -4.284 -8.528 -8.209 1.00 0.00 SOLV -ATOM 332 H1 TIP3 105 -3.472 -8.023 -8.162 1.00 0.00 SOLV -ATOM 333 H2 TIP3 105 -4.529 -8.673 -7.295 1.00 0.00 SOLV -ATOM 334 OH2 TIP3 106 -3.749 -7.541 0.976 1.00 0.00 SOLV -ATOM 335 H1 TIP3 106 -3.630 -6.968 1.733 1.00 0.00 SOLV -ATOM 336 H2 TIP3 106 -3.093 -8.229 1.091 1.00 0.00 SOLV -ATOM 337 OH2 TIP3 107 -3.401 -11.446 -7.270 1.00 0.00 SOLV -ATOM 338 H1 TIP3 107 -3.747 -10.829 -6.626 1.00 0.00 SOLV -ATOM 339 H2 TIP3 107 -2.742 -10.946 -7.752 1.00 0.00 SOLV -ATOM 340 OH2 TIP3 108 -6.477 2.919 -10.199 1.00 0.00 SOLV -ATOM 341 H1 TIP3 108 -6.317 3.718 -10.700 1.00 0.00 SOLV -ATOM 342 H2 TIP3 108 -6.675 3.225 -9.314 1.00 0.00 SOLV -ATOM 343 OH2 TIP3 109 -7.743 -10.383 -10.583 1.00 0.00 SOLV -ATOM 344 H1 TIP3 109 -7.826 -9.495 -10.237 1.00 0.00 SOLV -ATOM 345 H2 TIP3 109 -6.853 -10.649 -10.352 1.00 0.00 SOLV -ATOM 346 OH2 TIP3 110 2.456 -9.634 1.811 1.00 0.00 SOLV -ATOM 347 H1 TIP3 110 1.539 -9.372 1.723 1.00 0.00 SOLV -ATOM 348 H2 TIP3 110 2.791 -9.637 0.915 1.00 0.00 SOLV -ATOM 349 OH2 TIP3 111 1.058 -5.884 -4.093 1.00 0.00 SOLV -ATOM 350 H1 TIP3 111 0.260 -6.299 -4.422 1.00 0.00 SOLV -ATOM 351 H2 TIP3 111 1.503 -6.575 -3.602 1.00 0.00 SOLV -ATOM 352 OH2 TIP3 112 -9.484 0.044 -11.523 1.00 0.00 SOLV -ATOM 353 H1 TIP3 112 -8.892 0.743 -11.247 1.00 0.00 SOLV -ATOM 354 H2 TIP3 112 -9.025 -0.389 -12.242 1.00 0.00 SOLV -ATOM 355 OH2 TIP3 113 -11.169 -7.292 -12.407 1.00 0.00 SOLV -ATOM 356 H1 TIP3 113 -11.213 -6.353 -12.228 1.00 0.00 SOLV -ATOM 357 H2 TIP3 113 -12.056 -7.527 -12.677 1.00 0.00 SOLV -ATOM 358 OH2 TIP3 114 2.144 3.372 -2.471 1.00 0.00 SOLV -ATOM 359 H1 TIP3 114 1.989 4.050 -3.128 1.00 0.00 SOLV -ATOM 360 H2 TIP3 114 3.077 3.444 -2.268 1.00 0.00 SOLV -ATOM 361 OH2 TIP3 115 -10.360 -12.510 -3.734 1.00 0.00 SOLV -ATOM 362 H1 TIP3 115 -10.589 -12.451 -4.661 1.00 0.00 SOLV -ATOM 363 H2 TIP3 115 -10.803 -13.302 -3.427 1.00 0.00 SOLV -ATOM 364 OH2 TIP3 116 -11.430 1.430 -7.573 1.00 0.00 SOLV -ATOM 365 H1 TIP3 116 -12.262 1.903 -7.546 1.00 0.00 SOLV -ATOM 366 H2 TIP3 116 -10.884 1.940 -8.172 1.00 0.00 SOLV -ATOM 367 OH2 TIP3 117 -12.142 4.043 3.757 1.00 0.00 SOLV -ATOM 368 H1 TIP3 117 -11.601 3.826 4.517 1.00 0.00 SOLV -ATOM 369 H2 TIP3 117 -12.623 3.237 3.567 1.00 0.00 SOLV -ATOM 370 OH2 TIP3 118 -7.544 2.962 5.377 1.00 0.00 SOLV -ATOM 371 H1 TIP3 118 -6.777 2.503 5.718 1.00 0.00 SOLV -ATOM 372 H2 TIP3 118 -7.566 2.736 4.447 1.00 0.00 SOLV -ATOM 373 OH2 TIP3 119 -3.452 2.470 -13.248 1.00 0.00 SOLV -ATOM 374 H1 TIP3 119 -4.096 1.839 -12.926 1.00 0.00 SOLV -ATOM 375 H2 TIP3 119 -2.690 1.939 -13.479 1.00 0.00 SOLV -ATOM 376 OH2 TIP3 120 -0.967 1.342 4.106 1.00 0.00 SOLV -ATOM 377 H1 TIP3 120 -1.318 0.486 4.349 1.00 0.00 SOLV -ATOM 378 H2 TIP3 120 -0.241 1.485 4.713 1.00 0.00 SOLV -ATOM 379 OH2 TIP3 121 1.152 2.287 -13.014 1.00 0.00 SOLV -ATOM 380 H1 TIP3 121 1.435 1.493 -12.561 1.00 0.00 SOLV -ATOM 381 H2 TIP3 121 1.892 2.520 -13.575 1.00 0.00 SOLV -ATOM 382 OH2 TIP3 122 -12.235 -2.147 4.711 1.00 0.00 SOLV -ATOM 383 H1 TIP3 122 -12.091 -3.049 4.425 1.00 0.00 SOLV -ATOM 384 H2 TIP3 122 -13.007 -1.861 4.223 1.00 0.00 SOLV -ATOM 385 OH2 TIP3 123 -7.893 -1.803 -13.156 1.00 0.00 SOLV -ATOM 386 H1 TIP3 123 -7.829 -2.597 -12.626 1.00 0.00 SOLV -ATOM 387 H2 TIP3 123 -7.240 -1.922 -13.846 1.00 0.00 SOLV -ATOM 388 OH2 TIP3 124 -5.579 -2.177 4.144 1.00 0.00 SOLV -ATOM 389 H1 TIP3 124 -5.908 -1.906 3.286 1.00 0.00 SOLV -ATOM 390 H2 TIP3 124 -5.427 -3.118 4.056 1.00 0.00 SOLV -ATOM 391 OH2 TIP3 125 -2.541 -0.756 -13.421 1.00 0.00 SOLV -ATOM 392 H1 TIP3 125 -2.810 -0.576 -12.520 1.00 0.00 SOLV -ATOM 393 H2 TIP3 125 -2.747 -1.681 -13.552 1.00 0.00 SOLV -ATOM 394 OH2 TIP3 126 -11.402 -4.946 4.131 1.00 0.00 SOLV -ATOM 395 H1 TIP3 126 -10.994 -5.804 4.010 1.00 0.00 SOLV -ATOM 396 H2 TIP3 126 -11.662 -4.932 5.052 1.00 0.00 SOLV -ATOM 397 OH2 TIP3 127 -6.744 -3.831 -10.851 1.00 0.00 SOLV -ATOM 398 H1 TIP3 127 -7.204 -4.315 -10.165 1.00 0.00 SOLV -ATOM 399 H2 TIP3 127 -6.489 -4.499 -11.487 1.00 0.00 SOLV -ATOM 400 OH2 TIP3 128 -7.455 -5.938 1.505 1.00 0.00 SOLV -ATOM 401 H1 TIP3 128 -8.073 -5.263 1.786 1.00 0.00 SOLV -ATOM 402 H2 TIP3 128 -7.111 -5.616 0.672 1.00 0.00 SOLV -ATOM 403 OH2 TIP3 129 -5.673 -5.587 -12.588 1.00 0.00 SOLV -ATOM 404 H1 TIP3 129 -5.853 -5.742 -13.516 1.00 0.00 SOLV -ATOM 405 H2 TIP3 129 -4.723 -5.480 -12.544 1.00 0.00 SOLV -ATOM 406 OH2 TIP3 130 -2.435 -3.466 4.783 1.00 0.00 SOLV -ATOM 407 H1 TIP3 130 -1.482 -3.382 4.755 1.00 0.00 SOLV -ATOM 408 H2 TIP3 130 -2.596 -4.178 5.402 1.00 0.00 SOLV -ATOM 409 OH2 TIP3 131 -7.116 -8.583 2.588 1.00 0.00 SOLV -ATOM 410 H1 TIP3 131 -6.966 -9.312 1.986 1.00 0.00 SOLV -ATOM 411 H2 TIP3 131 -7.113 -7.806 2.029 1.00 0.00 SOLV -ATOM 412 OH2 TIP3 132 -6.703 -10.213 0.080 1.00 0.00 SOLV -ATOM 413 H1 TIP3 132 -6.167 -9.762 -0.572 1.00 0.00 SOLV -ATOM 414 H2 TIP3 132 -7.555 -10.321 -0.342 1.00 0.00 SOLV -ATOM 415 OH2 TIP3 133 -5.121 -4.774 0.320 1.00 0.00 SOLV -ATOM 416 H1 TIP3 133 -4.371 -4.930 -0.253 1.00 0.00 SOLV -ATOM 417 H2 TIP3 133 -5.460 -3.922 0.044 1.00 0.00 SOLV -ATOM 418 OH2 TIP3 134 -0.706 -6.958 5.348 1.00 0.00 SOLV -ATOM 419 H1 TIP3 134 -0.513 -7.889 5.237 1.00 0.00 SOLV -ATOM 420 H2 TIP3 134 0.152 -6.533 5.338 1.00 0.00 SOLV -ATOM 421 OH2 TIP3 135 0.611 -4.170 3.426 1.00 0.00 SOLV -ATOM 422 H1 TIP3 135 0.330 -3.460 2.848 1.00 0.00 SOLV -ATOM 423 H2 TIP3 135 1.554 -4.243 3.275 1.00 0.00 SOLV -ATOM 424 OH2 TIP3 136 -8.637 -7.384 4.499 1.00 0.00 SOLV -ATOM 425 H1 TIP3 136 -9.404 -7.917 4.289 1.00 0.00 SOLV -ATOM 426 H2 TIP3 136 -7.958 -7.694 3.900 1.00 0.00 SOLV -ATOM 427 OH2 TIP3 137 -5.897 -12.757 0.512 1.00 0.00 SOLV -ATOM 428 H1 TIP3 137 -5.996 -11.810 0.406 1.00 0.00 SOLV -ATOM 429 H2 TIP3 137 -6.640 -13.129 0.036 1.00 0.00 SOLV -ATOM 430 OH2 TIP3 138 -4.633 -8.435 4.076 1.00 0.00 SOLV -ATOM 431 H1 TIP3 138 -4.869 -8.654 4.977 1.00 0.00 SOLV -ATOM 432 H2 TIP3 138 -5.417 -8.642 3.566 1.00 0.00 SOLV -ATOM 433 OH2 TIP3 139 -1.918 -9.308 3.151 1.00 0.00 SOLV -ATOM 434 H1 TIP3 139 -2.865 -9.276 3.283 1.00 0.00 SOLV -ATOM 435 H2 TIP3 139 -1.605 -9.933 3.805 1.00 0.00 SOLV -ATOM 436 OH2 TIP3 140 -0.284 -10.674 5.156 1.00 0.00 SOLV -ATOM 437 H1 TIP3 140 -0.380 -11.626 5.150 1.00 0.00 SOLV -ATOM 438 H2 TIP3 140 -0.605 -10.405 6.017 1.00 0.00 SOLV -ATOM 439 OH2 TIP3 141 -10.457 -9.464 4.204 1.00 0.00 SOLV -ATOM 440 H1 TIP3 141 -10.245 -10.170 3.593 1.00 0.00 SOLV -ATOM 441 H2 TIP3 141 -10.568 -9.901 5.048 1.00 0.00 SOLV -ATOM 442 OH2 TIP3 142 -5.322 -11.780 5.237 1.00 0.00 SOLV -ATOM 443 H1 TIP3 142 -5.454 -12.256 4.416 1.00 0.00 SOLV -ATOM 444 H2 TIP3 142 -5.921 -11.036 5.181 1.00 0.00 SOLV -ATOM 445 OH2 TIP3 143 -5.776 5.103 -11.587 1.00 0.00 SOLV -ATOM 446 H1 TIP3 143 -4.843 5.261 -11.443 1.00 0.00 SOLV -ATOM 447 H2 TIP3 143 -6.040 5.778 -12.212 1.00 0.00 SOLV -ATOM 448 OH2 TIP3 144 -12.207 -0.261 -12.104 1.00 0.00 SOLV -ATOM 449 H1 TIP3 144 -11.293 -0.182 -11.831 1.00 0.00 SOLV -ATOM 450 H2 TIP3 144 -12.200 -0.948 -12.771 1.00 0.00 SOLV -ATOM 451 OH2 TIP3 145 -12.688 3.213 -5.222 1.00 0.00 SOLV -ATOM 452 H1 TIP3 145 -13.023 2.333 -5.050 1.00 0.00 SOLV -ATOM 453 H2 TIP3 145 -12.466 3.558 -4.358 1.00 0.00 SOLV -ATOM 454 OH2 TIP3 146 4.860 4.023 -2.242 1.00 0.00 SOLV -ATOM 455 H1 TIP3 146 4.839 4.207 -1.303 1.00 0.00 SOLV -ATOM 456 H2 TIP3 146 5.551 4.591 -2.583 1.00 0.00 SOLV -ATOM 457 OH2 TIP3 147 4.424 3.590 0.680 1.00 0.00 SOLV -ATOM 458 H1 TIP3 147 3.936 2.854 0.309 1.00 0.00 SOLV -ATOM 459 H2 TIP3 147 4.973 3.196 1.358 1.00 0.00 SOLV -ATOM 460 OH2 TIP3 148 2.874 -0.621 5.318 1.00 0.00 SOLV -ATOM 461 H1 TIP3 148 2.008 -0.726 5.712 1.00 0.00 SOLV -ATOM 462 H2 TIP3 148 3.251 0.138 5.765 1.00 0.00 SOLV -ATOM 463 OH2 TIP3 149 4.175 -2.364 -9.167 1.00 0.00 SOLV -ATOM 464 H1 TIP3 149 5.025 -1.943 -9.040 1.00 0.00 SOLV -ATOM 465 H2 TIP3 149 4.181 -3.104 -8.560 1.00 0.00 SOLV -ATOM 466 OH2 TIP3 150 4.570 -4.310 -7.344 1.00 0.00 SOLV -ATOM 467 H1 TIP3 150 3.843 -4.790 -6.946 1.00 0.00 SOLV -ATOM 468 H2 TIP3 150 5.151 -4.105 -6.612 1.00 0.00 SOLV -ATOM 469 OH2 TIP3 151 4.329 -1.526 -2.396 1.00 0.00 SOLV -ATOM 470 H1 TIP3 151 5.162 -1.904 -2.677 1.00 0.00 SOLV -ATOM 471 H2 TIP3 151 4.441 -0.583 -2.515 1.00 0.00 SOLV -ATOM 472 OH2 TIP3 152 4.838 -4.410 -10.953 1.00 0.00 SOLV -ATOM 473 H1 TIP3 152 4.316 -4.053 -11.672 1.00 0.00 SOLV -ATOM 474 H2 TIP3 152 4.805 -3.735 -10.275 1.00 0.00 SOLV -ATOM 475 OH2 TIP3 153 3.187 -7.170 -12.402 1.00 0.00 SOLV -ATOM 476 H1 TIP3 153 3.283 -6.503 -13.082 1.00 0.00 SOLV -ATOM 477 H2 TIP3 153 3.047 -7.985 -12.884 1.00 0.00 SOLV -ATOM 478 OH2 TIP3 154 2.356 -5.790 -6.781 1.00 0.00 SOLV -ATOM 479 H1 TIP3 154 2.206 -6.735 -6.801 1.00 0.00 SOLV -ATOM 480 H2 TIP3 154 2.003 -5.509 -5.937 1.00 0.00 SOLV -ATOM 481 OH2 TIP3 155 -12.608 -3.712 -2.771 1.00 0.00 SOLV -ATOM 482 H1 TIP3 155 -12.424 -3.793 -3.706 1.00 0.00 SOLV -ATOM 483 H2 TIP3 155 -11.759 -3.836 -2.347 1.00 0.00 SOLV -ATOM 484 OH2 TIP3 156 3.213 -3.819 2.858 1.00 0.00 SOLV -ATOM 485 H1 TIP3 156 3.795 -4.554 3.049 1.00 0.00 SOLV -ATOM 486 H2 TIP3 156 3.777 -3.047 2.904 1.00 0.00 SOLV -ATOM 487 OH2 TIP3 157 4.709 -5.917 3.542 1.00 0.00 SOLV -ATOM 488 H1 TIP3 157 3.846 -6.296 3.377 1.00 0.00 SOLV -ATOM 489 H2 TIP3 157 5.314 -6.655 3.468 1.00 0.00 SOLV -ATOM 490 OH2 TIP3 158 2.434 -9.762 -13.285 1.00 0.00 SOLV -ATOM 491 H1 TIP3 158 3.045 -10.133 -12.648 1.00 0.00 SOLV -ATOM 492 H2 TIP3 158 1.598 -10.183 -13.089 1.00 0.00 SOLV -ATOM 493 OH2 TIP3 159 2.067 -8.207 -8.319 1.00 0.00 SOLV -ATOM 494 H1 TIP3 159 2.347 -9.114 -8.194 1.00 0.00 SOLV -ATOM 495 H2 TIP3 159 2.826 -7.773 -8.708 1.00 0.00 SOLV -ATOM 496 OH2 TIP3 160 2.679 -7.625 -2.883 1.00 0.00 SOLV -ATOM 497 H1 TIP3 160 3.612 -7.413 -2.917 1.00 0.00 SOLV -ATOM 498 H2 TIP3 160 2.444 -7.524 -1.960 1.00 0.00 SOLV -ATOM 499 OH2 TIP3 161 2.708 -6.889 -0.107 1.00 0.00 SOLV -ATOM 500 H1 TIP3 161 1.865 -6.621 0.259 1.00 0.00 SOLV -ATOM 501 H2 TIP3 161 3.150 -6.067 -0.318 1.00 0.00 SOLV -ATOM 502 OH2 TIP3 162 -13.011 -8.441 3.370 1.00 0.00 SOLV -ATOM 503 H1 TIP3 162 -12.091 -8.563 3.607 1.00 0.00 SOLV -ATOM 504 H2 TIP3 162 -13.460 -9.191 3.760 1.00 0.00 SOLV -ATOM 505 OH2 TIP3 163 4.991 -12.909 5.247 1.00 0.00 SOLV -ATOM 506 H1 TIP3 163 5.341 -13.563 4.641 1.00 0.00 SOLV -ATOM 507 H2 TIP3 163 5.138 -12.071 4.807 1.00 0.00 SOLV -ATOM 508 OH2 TIP3 164 2.680 -10.944 -8.270 1.00 0.00 SOLV -ATOM 509 H1 TIP3 164 2.863 -11.393 -7.445 1.00 0.00 SOLV -ATOM 510 H2 TIP3 164 2.081 -11.529 -8.734 1.00 0.00 SOLV -ATOM 511 OH2 TIP3 165 -11.790 -10.129 -3.739 1.00 0.00 SOLV -ATOM 512 H1 TIP3 165 -11.344 -10.921 -3.437 1.00 0.00 SOLV -ATOM 513 H2 TIP3 165 -11.323 -9.412 -3.308 1.00 0.00 SOLV -ATOM 514 OH2 TIP3 166 -13.486 -7.130 -2.669 1.00 0.00 SOLV -ATOM 515 H1 TIP3 166 -12.994 -7.351 -3.460 1.00 0.00 SOLV -ATOM 516 H2 TIP3 166 -13.123 -6.289 -2.389 1.00 0.00 SOLV -ATOM 517 OH2 TIP3 167 4.511 -10.799 3.596 1.00 0.00 SOLV -ATOM 518 H1 TIP3 167 3.593 -10.529 3.560 1.00 0.00 SOLV -ATOM 519 H2 TIP3 167 4.634 -11.335 2.812 1.00 0.00 SOLV -ATOM 520 OH2 TIP3 168 4.547 -10.876 -11.742 1.00 0.00 SOLV -ATOM 521 H1 TIP3 168 4.959 -11.598 -12.218 1.00 0.00 SOLV -ATOM 522 H2 TIP3 168 5.229 -10.207 -11.684 1.00 0.00 SOLV -ATOM 523 OH2 TIP3 169 -13.172 -10.872 -8.615 1.00 0.00 SOLV -ATOM 524 H1 TIP3 169 -14.097 -10.663 -8.745 1.00 0.00 SOLV -ATOM 525 H2 TIP3 169 -12.718 -10.388 -9.305 1.00 0.00 SOLV -ATOM 526 OH2 TIP3 170 1.599 4.113 -6.670 1.00 0.00 SOLV -ATOM 527 H1 TIP3 170 2.251 3.765 -7.278 1.00 0.00 SOLV -ATOM 528 H2 TIP3 170 2.109 4.601 -6.024 1.00 0.00 SOLV -ATOM 529 OH2 TIP3 171 -11.016 1.042 3.874 1.00 0.00 SOLV -ATOM 530 H1 TIP3 171 -11.837 1.216 3.413 1.00 0.00 SOLV -ATOM 531 H2 TIP3 171 -11.269 0.968 4.794 1.00 0.00 SOLV -ATOM 532 OH2 TIP3 172 -8.062 2.016 0.132 1.00 0.00 SOLV -ATOM 533 H1 TIP3 172 -8.487 2.826 -0.151 1.00 0.00 SOLV -ATOM 534 H2 TIP3 172 -7.158 2.101 -0.170 1.00 0.00 SOLV -ATOM 535 OH2 TIP3 173 -3.751 3.415 3.091 1.00 0.00 SOLV -ATOM 536 H1 TIP3 173 -3.566 3.081 3.969 1.00 0.00 SOLV -ATOM 537 H2 TIP3 173 -2.905 3.725 2.769 1.00 0.00 SOLV -ATOM 538 OH2 TIP3 174 -1.406 4.701 2.335 1.00 0.00 SOLV -ATOM 539 H1 TIP3 174 -0.729 4.068 2.095 1.00 0.00 SOLV -ATOM 540 H2 TIP3 174 -1.084 5.102 3.143 1.00 0.00 SOLV -ATOM 541 OH2 TIP3 175 3.511 -12.710 1.415 1.00 0.00 SOLV -ATOM 542 H1 TIP3 175 2.699 -12.385 1.027 1.00 0.00 SOLV -ATOM 543 H2 TIP3 175 3.744 -13.470 0.882 1.00 0.00 SOLV -ATOM 544 OH2 TIP3 176 -10.660 5.272 0.180 1.00 0.00 SOLV -ATOM 545 H1 TIP3 176 -11.381 5.712 -0.272 1.00 0.00 SOLV -ATOM 546 H2 TIP3 176 -11.026 5.022 1.028 1.00 0.00 SOLV -ATOM 547 OH2 TIP3 177 -8.193 4.873 -0.791 1.00 0.00 SOLV -ATOM 548 H1 TIP3 177 -9.058 4.944 -0.387 1.00 0.00 SOLV -ATOM 549 H2 TIP3 177 -8.248 5.419 -1.575 1.00 0.00 SOLV -ATOM 550 OH2 TIP3 178 -3.483 4.760 -1.615 1.00 0.00 SOLV -ATOM 551 H1 TIP3 178 -3.939 5.289 -2.269 1.00 0.00 SOLV -ATOM 552 H2 TIP3 178 -3.320 5.364 -0.890 1.00 0.00 SOLV -ATOM 553 OH2 TIP3 179 1.449 5.208 -0.375 1.00 0.00 SOLV -ATOM 554 H1 TIP3 179 1.267 6.124 -0.586 1.00 0.00 SOLV -ATOM 555 H2 TIP3 179 1.626 4.798 -1.222 1.00 0.00 SOLV -ATOM 556 OH2 TIP3 180 -11.246 3.895 -2.910 1.00 0.00 SOLV -ATOM 557 H1 TIP3 180 -11.264 3.470 -2.053 1.00 0.00 SOLV -ATOM 558 H2 TIP3 180 -10.441 3.577 -3.319 1.00 0.00 SOLV -ATOM 559 OH2 TIP3 181 -9.104 2.605 -4.255 1.00 0.00 SOLV -ATOM 560 H1 TIP3 181 -9.323 1.689 -4.086 1.00 0.00 SOLV -ATOM 561 H2 TIP3 181 -8.280 2.745 -3.789 1.00 0.00 SOLV -ATOM 562 OH2 TIP3 182 -6.567 3.075 -3.407 1.00 0.00 SOLV -ATOM 563 H1 TIP3 182 -6.355 2.187 -3.693 1.00 0.00 SOLV -ATOM 564 H2 TIP3 182 -6.503 3.041 -2.452 1.00 0.00 SOLV -ATOM 565 OH2 TIP3 183 -3.059 -11.261 -4.262 1.00 0.00 SOLV -ATOM 566 H1 TIP3 183 -3.733 -11.890 -4.007 1.00 0.00 SOLV -ATOM 567 H2 TIP3 183 -2.495 -11.745 -4.865 1.00 0.00 SOLV -ATOM 568 OH2 TIP3 184 2.084 -13.153 -4.149 1.00 0.00 SOLV -ATOM 569 H1 TIP3 184 2.688 -12.606 -4.651 1.00 0.00 SOLV -ATOM 570 H2 TIP3 184 1.214 -12.834 -4.390 1.00 0.00 SOLV -ATOM 571 OH2 TIP3 185 3.811 -12.014 -5.816 1.00 0.00 SOLV -ATOM 572 H1 TIP3 185 4.423 -12.529 -6.343 1.00 0.00 SOLV -ATOM 573 H2 TIP3 185 4.193 -11.137 -5.793 1.00 0.00 SOLV -ATOM 574 OH2 TIP3 186 -10.732 -12.627 -6.440 1.00 0.00 SOLV -ATOM 575 H1 TIP3 186 -11.509 -12.861 -6.948 1.00 0.00 SOLV -ATOM 576 H2 TIP3 186 -10.202 -13.423 -6.431 1.00 0.00 SOLV -ATOM 577 OH2 TIP3 187 -11.896 -12.829 -10.637 1.00 0.00 SOLV -ATOM 578 H1 TIP3 187 -11.457 -12.218 -11.228 1.00 0.00 SOLV -ATOM 579 H2 TIP3 187 -12.529 -12.290 -10.163 1.00 0.00 SOLV -ATOM 580 OH2 TIP3 188 -6.153 -12.700 -6.627 1.00 0.00 SOLV -ATOM 581 H1 TIP3 188 -5.278 -12.312 -6.656 1.00 0.00 SOLV -ATOM 582 H2 TIP3 188 -6.289 -12.915 -5.704 1.00 0.00 SOLV -ATOM 583 OH2 TIP3 189 -0.596 -12.670 -4.978 1.00 0.00 SOLV -ATOM 584 H1 TIP3 189 -0.520 -12.575 -5.927 1.00 0.00 SOLV -ATOM 585 H2 TIP3 189 -0.871 -13.578 -4.849 1.00 0.00 SOLV -ATOM 586 OH2 TIP3 190 0.757 -12.644 -9.285 1.00 0.00 SOLV -ATOM 587 H1 TIP3 190 0.055 -12.029 -9.495 1.00 0.00 SOLV -ATOM 588 H2 TIP3 190 0.313 -13.482 -9.154 1.00 0.00 SOLV -ATOM 589 OH2 TIP3 191 -11.995 3.119 -9.739 1.00 0.00 SOLV -ATOM 590 H1 TIP3 191 -12.680 3.081 -10.407 1.00 0.00 SOLV -ATOM 591 H2 TIP3 191 -11.991 4.032 -9.451 1.00 0.00 SOLV -ATOM 592 OH2 TIP3 192 -10.035 -10.913 -12.194 1.00 0.00 SOLV -ATOM 593 H1 TIP3 192 -9.543 -11.543 -12.722 1.00 0.00 SOLV -ATOM 594 H2 TIP3 192 -9.411 -10.617 -11.531 1.00 0.00 SOLV -ATOM 595 OH2 TIP3 193 -5.009 -10.620 -9.737 1.00 0.00 SOLV -ATOM 596 H1 TIP3 193 -4.831 -11.266 -9.054 1.00 0.00 SOLV -ATOM 597 H2 TIP3 193 -5.062 -9.786 -9.270 1.00 0.00 SOLV -ATOM 598 OH2 TIP3 194 -3.130 4.329 -11.341 1.00 0.00 SOLV -ATOM 599 H1 TIP3 194 -2.264 4.696 -11.520 1.00 0.00 SOLV -ATOM 600 H2 TIP3 194 -3.377 3.890 -12.155 1.00 0.00 SOLV -ATOM 601 OH2 TIP3 195 3.579 3.892 -8.662 1.00 0.00 SOLV -ATOM 602 H1 TIP3 195 3.384 3.144 -9.227 1.00 0.00 SOLV -ATOM 603 H2 TIP3 195 3.540 4.650 -9.246 1.00 0.00 SOLV -ATOM 604 OH2 TIP3 196 -10.774 -12.113 3.077 1.00 0.00 SOLV -ATOM 605 H1 TIP3 196 -11.140 -12.878 3.520 1.00 0.00 SOLV -ATOM 606 H2 TIP3 196 -9.861 -12.083 3.364 1.00 0.00 SOLV -ATOM 607 OH2 TIP3 197 -8.801 -12.762 4.613 1.00 0.00 SOLV -ATOM 608 H1 TIP3 197 -7.903 -13.036 4.428 1.00 0.00 SOLV -ATOM 609 H2 TIP3 197 -9.188 -13.504 5.077 1.00 0.00 SOLV -ATOM 610 OH2 TIP3 198 -10.177 4.039 -12.714 1.00 0.00 SOLV -ATOM 611 H1 TIP3 198 -10.444 4.326 -11.841 1.00 0.00 SOLV -ATOM 612 H2 TIP3 198 -9.405 3.493 -12.562 1.00 0.00 SOLV -ATOM 613 OH2 TIP3 199 2.796 2.643 3.488 1.00 0.00 SOLV -ATOM 614 H1 TIP3 199 2.014 2.457 2.968 1.00 0.00 SOLV -ATOM 615 H2 TIP3 199 2.724 3.573 3.705 1.00 0.00 SOLV -ATOM 616 OH2 TIP3 200 8.504 -4.601 -1.470 1.00 0.00 SOLV -ATOM 617 H1 TIP3 200 8.545 -5.227 -0.746 1.00 0.00 SOLV -ATOM 618 H2 TIP3 200 9.207 -3.977 -1.288 1.00 0.00 SOLV -ATOM 619 OH2 TIP3 201 9.427 -0.151 -2.935 1.00 0.00 SOLV -ATOM 620 H1 TIP3 201 9.058 -0.953 -3.304 1.00 0.00 SOLV -ATOM 621 H2 TIP3 201 10.368 -0.320 -2.888 1.00 0.00 SOLV -ATOM 622 OH2 TIP3 202 6.037 -6.491 -7.542 1.00 0.00 SOLV -ATOM 623 H1 TIP3 202 5.590 -5.645 -7.560 1.00 0.00 SOLV -ATOM 624 H2 TIP3 202 5.476 -7.071 -8.057 1.00 0.00 SOLV -ATOM 625 OH2 TIP3 203 6.748 -4.329 -5.416 1.00 0.00 SOLV -ATOM 626 H1 TIP3 203 6.961 -5.099 -4.889 1.00 0.00 SOLV -ATOM 627 H2 TIP3 203 7.486 -4.239 -6.019 1.00 0.00 SOLV -ATOM 628 OH2 TIP3 204 10.820 -9.287 -5.057 1.00 0.00 SOLV -ATOM 629 H1 TIP3 204 10.864 -8.428 -5.475 1.00 0.00 SOLV -ATOM 630 H2 TIP3 204 10.363 -9.840 -5.690 1.00 0.00 SOLV -ATOM 631 OH2 TIP3 205 7.441 -6.891 -4.294 1.00 0.00 SOLV -ATOM 632 H1 TIP3 205 8.094 -7.441 -3.862 1.00 0.00 SOLV -ATOM 633 H2 TIP3 205 7.464 -7.165 -5.211 1.00 0.00 SOLV -ATOM 634 OH2 TIP3 206 12.597 -5.341 -5.079 1.00 0.00 SOLV -ATOM 635 H1 TIP3 206 13.213 -5.867 -4.570 1.00 0.00 SOLV -ATOM 636 H2 TIP3 206 12.011 -5.981 -5.483 1.00 0.00 SOLV -ATOM 637 OH2 TIP3 207 9.631 -10.370 -0.982 1.00 0.00 SOLV -ATOM 638 H1 TIP3 207 9.412 -9.839 -1.749 1.00 0.00 SOLV -ATOM 639 H2 TIP3 207 8.963 -10.143 -0.335 1.00 0.00 SOLV -ATOM 640 OH2 TIP3 208 12.200 -2.694 -0.695 1.00 0.00 SOLV -ATOM 641 H1 TIP3 208 11.460 -2.096 -0.592 1.00 0.00 SOLV -ATOM 642 H2 TIP3 208 12.914 -2.140 -1.011 1.00 0.00 SOLV -ATOM 643 OH2 TIP3 209 9.224 -8.477 -3.030 1.00 0.00 SOLV -ATOM 644 H1 TIP3 209 9.838 -7.845 -2.657 1.00 0.00 SOLV -ATOM 645 H2 TIP3 209 9.736 -8.950 -3.687 1.00 0.00 SOLV -ATOM 646 OH2 TIP3 210 10.607 -0.730 0.092 1.00 0.00 SOLV -ATOM 647 H1 TIP3 210 10.602 0.150 -0.286 1.00 0.00 SOLV -ATOM 648 H2 TIP3 210 9.754 -0.813 0.517 1.00 0.00 SOLV -ATOM 649 OH2 TIP3 211 6.728 -1.059 -9.126 1.00 0.00 SOLV -ATOM 650 H1 TIP3 211 6.456 -0.830 -10.015 1.00 0.00 SOLV -ATOM 651 H2 TIP3 211 6.774 -0.221 -8.666 1.00 0.00 SOLV -ATOM 652 OH2 TIP3 212 10.975 -3.387 -6.195 1.00 0.00 SOLV -ATOM 653 H1 TIP3 212 10.644 -3.757 -7.014 1.00 0.00 SOLV -ATOM 654 H2 TIP3 212 11.563 -4.057 -5.848 1.00 0.00 SOLV -ATOM 655 OH2 TIP3 213 12.341 0.042 -3.514 1.00 0.00 SOLV -ATOM 656 H1 TIP3 213 12.247 -0.537 -4.271 1.00 0.00 SOLV -ATOM 657 H2 TIP3 213 13.071 -0.330 -3.018 1.00 0.00 SOLV -ATOM 658 OH2 TIP3 214 11.341 -4.618 -2.562 1.00 0.00 SOLV -ATOM 659 H1 TIP3 214 11.906 -4.497 -3.325 1.00 0.00 SOLV -ATOM 660 H2 TIP3 214 11.660 -3.980 -1.923 1.00 0.00 SOLV -ATOM 661 OH2 TIP3 215 12.221 -0.219 2.155 1.00 0.00 SOLV -ATOM 662 H1 TIP3 215 11.910 0.564 2.611 1.00 0.00 SOLV -ATOM 663 H2 TIP3 215 11.571 -0.372 1.470 1.00 0.00 SOLV -ATOM 664 OH2 TIP3 216 9.141 -4.021 1.384 1.00 0.00 SOLV -ATOM 665 H1 TIP3 216 9.212 -3.370 2.082 1.00 0.00 SOLV -ATOM 666 H2 TIP3 216 8.251 -3.918 1.049 1.00 0.00 SOLV -ATOM 667 OH2 TIP3 217 10.461 1.853 2.919 1.00 0.00 SOLV -ATOM 668 H1 TIP3 217 10.468 1.717 1.971 1.00 0.00 SOLV -ATOM 669 H2 TIP3 217 9.545 1.736 3.171 1.00 0.00 SOLV -ATOM 670 OH2 TIP3 218 9.965 -4.317 -8.606 1.00 0.00 SOLV -ATOM 671 H1 TIP3 218 9.673 -3.549 -9.097 1.00 0.00 SOLV -ATOM 672 H2 TIP3 218 9.290 -4.976 -8.769 1.00 0.00 SOLV -ATOM 673 OH2 TIP3 219 6.058 -1.954 0.209 1.00 0.00 SOLV -ATOM 674 H1 TIP3 219 5.557 -1.982 -0.606 1.00 0.00 SOLV -ATOM 675 H2 TIP3 219 6.063 -2.860 0.519 1.00 0.00 SOLV -ATOM 676 OH2 TIP3 220 5.808 0.826 -2.907 1.00 0.00 SOLV -ATOM 677 H1 TIP3 220 6.754 0.682 -2.926 1.00 0.00 SOLV -ATOM 678 H2 TIP3 220 5.696 1.610 -2.370 1.00 0.00 SOLV -ATOM 679 OH2 TIP3 221 9.052 3.627 -6.762 1.00 0.00 SOLV -ATOM 680 H1 TIP3 221 9.204 3.279 -5.883 1.00 0.00 SOLV -ATOM 681 H2 TIP3 221 8.201 3.271 -7.017 1.00 0.00 SOLV -ATOM 682 OH2 TIP3 222 8.307 -0.631 1.252 1.00 0.00 SOLV -ATOM 683 H1 TIP3 222 8.523 -0.992 2.112 1.00 0.00 SOLV -ATOM 684 H2 TIP3 222 7.451 -1.005 1.043 1.00 0.00 SOLV -ATOM 685 OH2 TIP3 223 10.926 -12.161 -2.752 1.00 0.00 SOLV -ATOM 686 H1 TIP3 223 10.064 -12.248 -3.160 1.00 0.00 SOLV -ATOM 687 H2 TIP3 223 10.903 -11.305 -2.325 1.00 0.00 SOLV -ATOM 688 OH2 TIP3 224 11.017 -7.195 -1.657 1.00 0.00 SOLV -ATOM 689 H1 TIP3 224 10.375 -7.235 -0.948 1.00 0.00 SOLV -ATOM 690 H2 TIP3 224 11.054 -6.269 -1.895 1.00 0.00 SOLV -ATOM 691 OH2 TIP3 225 11.014 -6.974 -6.745 1.00 0.00 SOLV -ATOM 692 H1 TIP3 225 10.121 -7.315 -6.804 1.00 0.00 SOLV -ATOM 693 H2 TIP3 225 11.464 -7.351 -7.501 1.00 0.00 SOLV -ATOM 694 OH2 TIP3 226 8.767 -6.875 0.210 1.00 0.00 SOLV -ATOM 695 H1 TIP3 226 8.729 -6.475 1.079 1.00 0.00 SOLV -ATOM 696 H2 TIP3 226 8.276 -7.692 0.300 1.00 0.00 SOLV -ATOM 697 OH2 TIP3 227 12.133 -9.501 -12.992 1.00 0.00 SOLV -ATOM 698 H1 TIP3 227 11.702 -9.946 -12.262 1.00 0.00 SOLV -ATOM 699 H2 TIP3 227 11.414 -9.129 -13.504 1.00 0.00 SOLV -ATOM 700 OH2 TIP3 228 5.375 -9.759 -5.940 1.00 0.00 SOLV -ATOM 701 H1 TIP3 228 6.006 -9.787 -5.220 1.00 0.00 SOLV -ATOM 702 H2 TIP3 228 5.824 -10.184 -6.670 1.00 0.00 SOLV -ATOM 703 OH2 TIP3 229 6.649 -9.012 -10.516 1.00 0.00 SOLV -ATOM 704 H1 TIP3 229 7.123 -8.421 -11.101 1.00 0.00 SOLV -ATOM 705 H2 TIP3 229 5.932 -8.482 -10.169 1.00 0.00 SOLV -ATOM 706 OH2 TIP3 230 8.424 -7.918 -6.832 1.00 0.00 SOLV -ATOM 707 H1 TIP3 230 7.534 -7.818 -7.172 1.00 0.00 SOLV -ATOM 708 H2 TIP3 230 8.720 -8.759 -7.178 1.00 0.00 SOLV -ATOM 709 OH2 TIP3 231 12.077 -7.917 -9.176 1.00 0.00 SOLV -ATOM 710 H1 TIP3 231 13.008 -7.788 -8.997 1.00 0.00 SOLV -ATOM 711 H2 TIP3 231 11.862 -7.248 -9.825 1.00 0.00 SOLV -ATOM 712 OH2 TIP3 232 10.751 -6.723 -11.609 1.00 0.00 SOLV -ATOM 713 H1 TIP3 232 10.208 -7.103 -12.300 1.00 0.00 SOLV -ATOM 714 H2 TIP3 232 11.584 -6.529 -12.038 1.00 0.00 SOLV -ATOM 715 OH2 TIP3 233 8.886 -2.166 3.490 1.00 0.00 SOLV -ATOM 716 H1 TIP3 233 9.618 -1.911 4.052 1.00 0.00 SOLV -ATOM 717 H2 TIP3 233 8.106 -1.962 4.006 1.00 0.00 SOLV -ATOM 718 OH2 TIP3 234 9.917 -10.622 -7.353 1.00 0.00 SOLV -ATOM 719 H1 TIP3 234 9.600 -11.525 -7.389 1.00 0.00 SOLV -ATOM 720 H2 TIP3 234 10.699 -10.621 -7.906 1.00 0.00 SOLV -ATOM 721 OH2 TIP3 235 9.211 -2.863 -3.904 1.00 0.00 SOLV -ATOM 722 H1 TIP3 235 9.956 -2.865 -4.505 1.00 0.00 SOLV -ATOM 723 H2 TIP3 235 9.289 -3.686 -3.422 1.00 0.00 SOLV -ATOM 724 OH2 TIP3 236 6.219 -4.402 1.411 1.00 0.00 SOLV -ATOM 725 H1 TIP3 236 6.442 -4.820 2.243 1.00 0.00 SOLV -ATOM 726 H2 TIP3 236 5.617 -5.015 0.989 1.00 0.00 SOLV -ATOM 727 OH2 TIP3 237 11.586 0.655 -6.499 1.00 0.00 SOLV -ATOM 728 H1 TIP3 237 12.113 1.429 -6.699 1.00 0.00 SOLV -ATOM 729 H2 TIP3 237 10.706 0.880 -6.801 1.00 0.00 SOLV -ATOM 730 OH2 TIP3 238 7.341 -4.482 -11.912 1.00 0.00 SOLV -ATOM 731 H1 TIP3 238 7.957 -3.856 -11.533 1.00 0.00 SOLV -ATOM 732 H2 TIP3 238 6.479 -4.166 -11.640 1.00 0.00 SOLV -ATOM 733 OH2 TIP3 239 13.013 -1.682 -6.923 1.00 0.00 SOLV -ATOM 734 H1 TIP3 239 12.772 -0.756 -6.881 1.00 0.00 SOLV -ATOM 735 H2 TIP3 239 12.272 -2.141 -6.527 1.00 0.00 SOLV -ATOM 736 OH2 TIP3 240 11.696 3.340 -7.378 1.00 0.00 SOLV -ATOM 737 H1 TIP3 240 10.746 3.446 -7.326 1.00 0.00 SOLV -ATOM 738 H2 TIP3 240 12.048 4.161 -7.033 1.00 0.00 SOLV -ATOM 739 OH2 TIP3 241 7.853 -9.649 0.969 1.00 0.00 SOLV -ATOM 740 H1 TIP3 241 6.960 -9.310 0.902 1.00 0.00 SOLV -ATOM 741 H2 TIP3 241 7.754 -10.504 1.388 1.00 0.00 SOLV -ATOM 742 OH2 TIP3 242 7.504 2.156 -0.596 1.00 0.00 SOLV -ATOM 743 H1 TIP3 242 7.721 1.224 -0.627 1.00 0.00 SOLV -ATOM 744 H2 TIP3 242 7.750 2.430 0.288 1.00 0.00 SOLV -ATOM 745 OH2 TIP3 243 13.366 0.607 -13.386 1.00 0.00 SOLV -ATOM 746 H1 TIP3 243 13.604 -0.141 -13.933 1.00 0.00 SOLV -ATOM 747 H2 TIP3 243 13.097 0.219 -12.554 1.00 0.00 SOLV -ATOM 748 OH2 TIP3 244 12.303 0.178 -10.930 1.00 0.00 SOLV -ATOM 749 H1 TIP3 244 12.449 -0.342 -10.140 1.00 0.00 SOLV -ATOM 750 H2 TIP3 244 12.300 1.084 -10.624 1.00 0.00 SOLV -ATOM 751 OH2 TIP3 245 8.756 -2.570 -10.420 1.00 0.00 SOLV -ATOM 752 H1 TIP3 245 8.070 -2.218 -9.853 1.00 0.00 SOLV -ATOM 753 H2 TIP3 245 9.278 -1.807 -10.666 1.00 0.00 SOLV -ATOM 754 OH2 TIP3 246 12.379 2.919 -10.199 1.00 0.00 SOLV -ATOM 755 H1 TIP3 246 12.539 3.718 -10.700 1.00 0.00 SOLV -ATOM 756 H2 TIP3 246 12.181 3.225 -9.314 1.00 0.00 SOLV -ATOM 757 OH2 TIP3 247 11.113 -10.383 -10.583 1.00 0.00 SOLV -ATOM 758 H1 TIP3 247 11.030 -9.495 -10.237 1.00 0.00 SOLV -ATOM 759 H2 TIP3 247 12.003 -10.649 -10.352 1.00 0.00 SOLV -ATOM 760 OH2 TIP3 248 9.372 0.044 -11.523 1.00 0.00 SOLV -ATOM 761 H1 TIP3 248 9.964 0.743 -11.247 1.00 0.00 SOLV -ATOM 762 H2 TIP3 248 9.831 -0.389 -12.242 1.00 0.00 SOLV -ATOM 763 OH2 TIP3 249 7.687 -7.292 -12.407 1.00 0.00 SOLV -ATOM 764 H1 TIP3 249 7.643 -6.353 -12.228 1.00 0.00 SOLV -ATOM 765 H2 TIP3 249 6.800 -7.527 -12.677 1.00 0.00 SOLV -ATOM 766 OH2 TIP3 250 8.496 -12.510 -3.734 1.00 0.00 SOLV -ATOM 767 H1 TIP3 250 8.267 -12.451 -4.661 1.00 0.00 SOLV -ATOM 768 H2 TIP3 250 8.053 -13.302 -3.427 1.00 0.00 SOLV -ATOM 769 OH2 TIP3 251 7.426 1.430 -7.573 1.00 0.00 SOLV -ATOM 770 H1 TIP3 251 6.594 1.903 -7.546 1.00 0.00 SOLV -ATOM 771 H2 TIP3 251 7.972 1.940 -8.172 1.00 0.00 SOLV -ATOM 772 OH2 TIP3 252 6.714 4.043 3.757 1.00 0.00 SOLV -ATOM 773 H1 TIP3 252 7.255 3.826 4.517 1.00 0.00 SOLV -ATOM 774 H2 TIP3 252 6.233 3.237 3.567 1.00 0.00 SOLV -ATOM 775 OH2 TIP3 253 11.312 2.962 5.377 1.00 0.00 SOLV -ATOM 776 H1 TIP3 253 12.079 2.503 5.718 1.00 0.00 SOLV -ATOM 777 H2 TIP3 253 11.290 2.736 4.447 1.00 0.00 SOLV -ATOM 778 OH2 TIP3 254 6.621 -2.147 4.711 1.00 0.00 SOLV -ATOM 779 H1 TIP3 254 6.765 -3.049 4.425 1.00 0.00 SOLV -ATOM 780 H2 TIP3 254 5.849 -1.861 4.223 1.00 0.00 SOLV -ATOM 781 OH2 TIP3 255 10.963 -1.803 -13.156 1.00 0.00 SOLV -ATOM 782 H1 TIP3 255 11.027 -2.597 -12.626 1.00 0.00 SOLV -ATOM 783 H2 TIP3 255 11.616 -1.922 -13.846 1.00 0.00 SOLV -ATOM 784 OH2 TIP3 256 13.277 -2.177 4.144 1.00 0.00 SOLV -ATOM 785 H1 TIP3 256 12.948 -1.906 3.286 1.00 0.00 SOLV -ATOM 786 H2 TIP3 256 13.429 -3.118 4.056 1.00 0.00 SOLV -ATOM 787 OH2 TIP3 257 7.454 -4.946 4.131 1.00 0.00 SOLV -ATOM 788 H1 TIP3 257 7.862 -5.804 4.010 1.00 0.00 SOLV -ATOM 789 H2 TIP3 257 7.194 -4.932 5.052 1.00 0.00 SOLV -ATOM 790 OH2 TIP3 258 12.112 -3.831 -10.851 1.00 0.00 SOLV -ATOM 791 H1 TIP3 258 11.652 -4.315 -10.165 1.00 0.00 SOLV -ATOM 792 H2 TIP3 258 12.367 -4.499 -11.487 1.00 0.00 SOLV -ATOM 793 OH2 TIP3 259 11.401 -5.938 1.505 1.00 0.00 SOLV -ATOM 794 H1 TIP3 259 10.783 -5.263 1.786 1.00 0.00 SOLV -ATOM 795 H2 TIP3 259 11.745 -5.616 0.672 1.00 0.00 SOLV -ATOM 796 OH2 TIP3 260 11.740 -8.583 2.588 1.00 0.00 SOLV -ATOM 797 H1 TIP3 260 11.890 -9.312 1.986 1.00 0.00 SOLV -ATOM 798 H2 TIP3 260 11.743 -7.806 2.029 1.00 0.00 SOLV -ATOM 799 OH2 TIP3 261 12.153 -10.213 0.080 1.00 0.00 SOLV -ATOM 800 H1 TIP3 261 12.689 -9.762 -0.572 1.00 0.00 SOLV -ATOM 801 H2 TIP3 261 11.301 -10.321 -0.342 1.00 0.00 SOLV -ATOM 802 OH2 TIP3 262 10.219 -7.384 4.499 1.00 0.00 SOLV -ATOM 803 H1 TIP3 262 9.452 -7.917 4.289 1.00 0.00 SOLV -ATOM 804 H2 TIP3 262 10.898 -7.694 3.900 1.00 0.00 SOLV -ATOM 805 OH2 TIP3 263 12.959 -12.757 0.512 1.00 0.00 SOLV -ATOM 806 H1 TIP3 263 12.860 -11.810 0.406 1.00 0.00 SOLV -ATOM 807 H2 TIP3 263 12.216 -13.129 0.036 1.00 0.00 SOLV -ATOM 808 OH2 TIP3 264 8.399 -9.464 4.204 1.00 0.00 SOLV -ATOM 809 H1 TIP3 264 8.611 -10.170 3.593 1.00 0.00 SOLV -ATOM 810 H2 TIP3 264 8.288 -9.901 5.048 1.00 0.00 SOLV -ATOM 811 OH2 TIP3 265 13.080 5.103 -11.587 1.00 0.00 SOLV -ATOM 812 H1 TIP3 265 14.013 5.261 -11.443 1.00 0.00 SOLV -ATOM 813 H2 TIP3 265 12.816 5.778 -12.212 1.00 0.00 SOLV -ATOM 814 OH2 TIP3 266 6.649 -0.261 -12.104 1.00 0.00 SOLV -ATOM 815 H1 TIP3 266 7.563 -0.182 -11.831 1.00 0.00 SOLV -ATOM 816 H2 TIP3 266 6.656 -0.948 -12.771 1.00 0.00 SOLV -ATOM 817 OH2 TIP3 267 5.298 5.132 -7.027 1.00 0.00 SOLV -ATOM 818 H1 TIP3 267 4.651 4.670 -7.560 1.00 0.00 SOLV -ATOM 819 H2 TIP3 267 5.652 4.461 -6.444 1.00 0.00 SOLV -ATOM 820 OH2 TIP3 268 6.168 3.213 -5.222 1.00 0.00 SOLV -ATOM 821 H1 TIP3 268 5.833 2.333 -5.050 1.00 0.00 SOLV -ATOM 822 H2 TIP3 268 6.390 3.558 -4.358 1.00 0.00 SOLV -ATOM 823 OH2 TIP3 269 6.248 -3.712 -2.771 1.00 0.00 SOLV -ATOM 824 H1 TIP3 269 6.432 -3.793 -3.706 1.00 0.00 SOLV -ATOM 825 H2 TIP3 269 7.097 -3.836 -2.347 1.00 0.00 SOLV -ATOM 826 OH2 TIP3 270 5.845 -8.441 3.370 1.00 0.00 SOLV -ATOM 827 H1 TIP3 270 6.765 -8.563 3.607 1.00 0.00 SOLV -ATOM 828 H2 TIP3 270 5.396 -9.191 3.760 1.00 0.00 SOLV -ATOM 829 OH2 TIP3 271 7.066 -10.129 -3.739 1.00 0.00 SOLV -ATOM 830 H1 TIP3 271 7.512 -10.921 -3.437 1.00 0.00 SOLV -ATOM 831 H2 TIP3 271 7.533 -9.412 -3.308 1.00 0.00 SOLV -ATOM 832 OH2 TIP3 272 5.370 -7.130 -2.669 1.00 0.00 SOLV -ATOM 833 H1 TIP3 272 5.862 -7.351 -3.460 1.00 0.00 SOLV -ATOM 834 H2 TIP3 272 5.733 -6.289 -2.389 1.00 0.00 SOLV -ATOM 835 OH2 TIP3 273 5.684 -10.872 -8.615 1.00 0.00 SOLV -ATOM 836 H1 TIP3 273 4.759 -10.663 -8.745 1.00 0.00 SOLV -ATOM 837 H2 TIP3 273 6.138 -10.388 -9.305 1.00 0.00 SOLV -ATOM 838 OH2 TIP3 274 5.648 -12.134 -0.271 1.00 0.00 SOLV -ATOM 839 H1 TIP3 274 4.983 -12.380 0.372 1.00 0.00 SOLV -ATOM 840 H2 TIP3 274 5.205 -11.512 -0.848 1.00 0.00 SOLV -ATOM 841 OH2 TIP3 275 7.840 1.042 3.874 1.00 0.00 SOLV -ATOM 842 H1 TIP3 275 7.019 1.216 3.413 1.00 0.00 SOLV -ATOM 843 H2 TIP3 275 7.587 0.968 4.794 1.00 0.00 SOLV -ATOM 844 OH2 TIP3 276 10.794 2.016 0.132 1.00 0.00 SOLV -ATOM 845 H1 TIP3 276 10.369 2.826 -0.151 1.00 0.00 SOLV -ATOM 846 H2 TIP3 276 11.698 2.101 -0.170 1.00 0.00 SOLV -ATOM 847 OH2 TIP3 277 8.196 5.272 0.180 1.00 0.00 SOLV -ATOM 848 H1 TIP3 277 7.475 5.712 -0.272 1.00 0.00 SOLV -ATOM 849 H2 TIP3 277 7.830 5.022 1.028 1.00 0.00 SOLV -ATOM 850 OH2 TIP3 278 10.663 4.873 -0.791 1.00 0.00 SOLV -ATOM 851 H1 TIP3 278 9.798 4.944 -0.387 1.00 0.00 SOLV -ATOM 852 H2 TIP3 278 10.608 5.419 -1.575 1.00 0.00 SOLV -ATOM 853 OH2 TIP3 279 7.610 3.895 -2.910 1.00 0.00 SOLV -ATOM 854 H1 TIP3 279 7.592 3.470 -2.053 1.00 0.00 SOLV -ATOM 855 H2 TIP3 279 8.415 3.577 -3.319 1.00 0.00 SOLV -ATOM 856 OH2 TIP3 280 9.752 2.605 -4.255 1.00 0.00 SOLV -ATOM 857 H1 TIP3 280 9.533 1.689 -4.086 1.00 0.00 SOLV -ATOM 858 H2 TIP3 280 10.576 2.745 -3.789 1.00 0.00 SOLV -ATOM 859 OH2 TIP3 281 12.289 3.075 -3.407 1.00 0.00 SOLV -ATOM 860 H1 TIP3 281 12.501 2.187 -3.693 1.00 0.00 SOLV -ATOM 861 H2 TIP3 281 12.353 3.041 -2.452 1.00 0.00 SOLV -ATOM 862 OH2 TIP3 282 8.124 -12.627 -6.440 1.00 0.00 SOLV -ATOM 863 H1 TIP3 282 7.347 -12.861 -6.948 1.00 0.00 SOLV -ATOM 864 H2 TIP3 282 8.654 -13.423 -6.431 1.00 0.00 SOLV -ATOM 865 OH2 TIP3 283 6.960 -12.829 -10.637 1.00 0.00 SOLV -ATOM 866 H1 TIP3 283 7.399 -12.218 -11.228 1.00 0.00 SOLV -ATOM 867 H2 TIP3 283 6.327 -12.290 -10.163 1.00 0.00 SOLV -ATOM 868 OH2 TIP3 284 12.703 -12.700 -6.627 1.00 0.00 SOLV -ATOM 869 H1 TIP3 284 13.578 -12.312 -6.656 1.00 0.00 SOLV -ATOM 870 H2 TIP3 284 12.567 -12.915 -5.704 1.00 0.00 SOLV -ATOM 871 OH2 TIP3 285 6.861 3.119 -9.739 1.00 0.00 SOLV -ATOM 872 H1 TIP3 285 6.176 3.081 -10.407 1.00 0.00 SOLV -ATOM 873 H2 TIP3 285 6.865 4.032 -9.451 1.00 0.00 SOLV -ATOM 874 OH2 TIP3 286 8.821 -10.913 -12.194 1.00 0.00 SOLV -ATOM 875 H1 TIP3 286 9.313 -11.543 -12.722 1.00 0.00 SOLV -ATOM 876 H2 TIP3 286 9.445 -10.617 -11.531 1.00 0.00 SOLV -ATOM 877 OH2 TIP3 287 8.082 -12.113 3.077 1.00 0.00 SOLV -ATOM 878 H1 TIP3 287 7.716 -12.878 3.520 1.00 0.00 SOLV -ATOM 879 H2 TIP3 287 8.995 -12.083 3.364 1.00 0.00 SOLV -ATOM 880 OH2 TIP3 288 10.055 -12.762 4.613 1.00 0.00 SOLV -ATOM 881 H1 TIP3 288 10.953 -13.036 4.428 1.00 0.00 SOLV -ATOM 882 H2 TIP3 288 9.668 -13.504 5.077 1.00 0.00 SOLV -ATOM 883 OH2 TIP3 289 8.679 4.039 -12.714 1.00 0.00 SOLV -ATOM 884 H1 TIP3 289 8.412 4.326 -11.841 1.00 0.00 SOLV -ATOM 885 H2 TIP3 289 9.451 3.493 -12.562 1.00 0.00 SOLV -ATOM 886 OH2 TIP3 290 -12.819 12.365 -7.542 1.00 0.00 SOLV -ATOM 887 H1 TIP3 290 -13.266 13.211 -7.560 1.00 0.00 SOLV -ATOM 888 H2 TIP3 290 -13.380 11.785 -8.057 1.00 0.00 SOLV -ATOM 889 OH2 TIP3 291 4.332 8.674 -1.796 1.00 0.00 SOLV -ATOM 890 H1 TIP3 291 4.381 9.284 -1.060 1.00 0.00 SOLV -ATOM 891 H2 TIP3 291 4.757 9.135 -2.519 1.00 0.00 SOLV -ATOM 892 OH2 TIP3 292 -1.190 11.467 -2.329 1.00 0.00 SOLV -ATOM 893 H1 TIP3 292 -1.048 10.521 -2.309 1.00 0.00 SOLV -ATOM 894 H2 TIP3 292 -1.297 11.674 -3.258 1.00 0.00 SOLV -ATOM 895 OH2 TIP3 293 -8.036 9.569 -5.057 1.00 0.00 SOLV -ATOM 896 H1 TIP3 293 -7.992 10.428 -5.475 1.00 0.00 SOLV -ATOM 897 H2 TIP3 293 -8.493 9.016 -5.690 1.00 0.00 SOLV -ATOM 898 OH2 TIP3 294 -0.313 9.699 -6.656 1.00 0.00 SOLV -ATOM 899 H1 TIP3 294 0.333 9.370 -6.031 1.00 0.00 SOLV -ATOM 900 H2 TIP3 294 0.197 10.217 -7.279 1.00 0.00 SOLV -ATOM 901 OH2 TIP3 295 -11.415 11.965 -4.294 1.00 0.00 SOLV -ATOM 902 H1 TIP3 295 -10.762 11.415 -3.862 1.00 0.00 SOLV -ATOM 903 H2 TIP3 295 -11.392 11.691 -5.211 1.00 0.00 SOLV -ATOM 904 OH2 TIP3 296 4.723 10.152 0.440 1.00 0.00 SOLV -ATOM 905 H1 TIP3 296 4.035 10.810 0.345 1.00 0.00 SOLV -ATOM 906 H2 TIP3 296 4.739 9.955 1.377 1.00 0.00 SOLV -ATOM 907 OH2 TIP3 297 -9.225 8.486 -0.982 1.00 0.00 SOLV -ATOM 908 H1 TIP3 297 -9.444 9.017 -1.749 1.00 0.00 SOLV -ATOM 909 H2 TIP3 297 -9.893 8.713 -0.335 1.00 0.00 SOLV -ATOM 910 OH2 TIP3 298 1.451 8.990 -4.675 1.00 0.00 SOLV -ATOM 911 H1 TIP3 298 1.235 8.224 -4.143 1.00 0.00 SOLV -ATOM 912 H2 TIP3 298 2.106 9.463 -4.162 1.00 0.00 SOLV -ATOM 913 OH2 TIP3 299 -9.632 10.379 -3.030 1.00 0.00 SOLV -ATOM 914 H1 TIP3 299 -9.018 11.011 -2.657 1.00 0.00 SOLV -ATOM 915 H2 TIP3 299 -9.120 9.906 -3.687 1.00 0.00 SOLV -ATOM 916 OH2 TIP3 300 1.798 7.705 -0.996 1.00 0.00 SOLV -ATOM 917 H1 TIP3 300 1.062 8.316 -1.034 1.00 0.00 SOLV -ATOM 918 H2 TIP3 300 2.481 8.120 -1.522 1.00 0.00 SOLV -ATOM 919 OH2 TIP3 301 -5.199 5.792 -3.530 1.00 0.00 SOLV -ATOM 920 H1 TIP3 301 -5.317 4.844 -3.584 1.00 0.00 SOLV -ATOM 921 H2 TIP3 301 -6.054 6.125 -3.257 1.00 0.00 SOLV -ATOM 922 OH2 TIP3 302 -2.879 13.087 -11.991 1.00 0.00 SOLV -ATOM 923 H1 TIP3 302 -2.178 13.110 -11.340 1.00 0.00 SOLV -ATOM 924 H2 TIP3 302 -2.576 12.459 -12.647 1.00 0.00 SOLV -ATOM 925 OH2 TIP3 303 0.371 13.013 0.990 1.00 0.00 SOLV -ATOM 926 H1 TIP3 303 0.451 13.777 1.562 1.00 0.00 SOLV -ATOM 927 H2 TIP3 303 -0.231 13.292 0.299 1.00 0.00 SOLV -ATOM 928 OH2 TIP3 304 3.043 5.751 -10.580 1.00 0.00 SOLV -ATOM 929 H1 TIP3 304 2.143 5.890 -10.285 1.00 0.00 SOLV -ATOM 930 H2 TIP3 304 3.295 6.583 -10.982 1.00 0.00 SOLV -ATOM 931 OH2 TIP3 305 2.302 11.841 3.256 1.00 0.00 SOLV -ATOM 932 H1 TIP3 305 1.895 12.322 2.535 1.00 0.00 SOLV -ATOM 933 H2 TIP3 305 2.343 10.936 2.948 1.00 0.00 SOLV -ATOM 934 OH2 TIP3 306 -7.930 6.695 -2.752 1.00 0.00 SOLV -ATOM 935 H1 TIP3 306 -8.792 6.608 -3.160 1.00 0.00 SOLV -ATOM 936 H2 TIP3 306 -7.953 7.551 -2.325 1.00 0.00 SOLV -ATOM 937 OH2 TIP3 307 -3.267 6.417 0.622 1.00 0.00 SOLV -ATOM 938 H1 TIP3 307 -2.847 6.002 1.375 1.00 0.00 SOLV -ATOM 939 H2 TIP3 307 -4.200 6.239 0.740 1.00 0.00 SOLV -ATOM 940 OH2 TIP3 308 0.059 10.173 1.476 1.00 0.00 SOLV -ATOM 941 H1 TIP3 308 -0.455 10.047 2.273 1.00 0.00 SOLV -ATOM 942 H2 TIP3 308 -0.096 11.085 1.231 1.00 0.00 SOLV -ATOM 943 OH2 TIP3 309 -3.606 8.910 -12.093 1.00 0.00 SOLV -ATOM 944 H1 TIP3 309 -3.859 8.929 -11.170 1.00 0.00 SOLV -ATOM 945 H2 TIP3 309 -3.862 8.038 -12.394 1.00 0.00 SOLV -ATOM 946 OH2 TIP3 310 -7.839 11.661 -1.657 1.00 0.00 SOLV -ATOM 947 H1 TIP3 310 -8.481 11.621 -0.948 1.00 0.00 SOLV -ATOM 948 H2 TIP3 310 -7.802 12.587 -1.895 1.00 0.00 SOLV -ATOM 949 OH2 TIP3 311 -7.842 11.882 -6.745 1.00 0.00 SOLV -ATOM 950 H1 TIP3 311 -8.735 11.541 -6.804 1.00 0.00 SOLV -ATOM 951 H2 TIP3 311 -7.392 11.505 -7.501 1.00 0.00 SOLV -ATOM 952 OH2 TIP3 312 -2.307 12.298 -7.928 1.00 0.00 SOLV -ATOM 953 H1 TIP3 312 -2.716 13.113 -8.220 1.00 0.00 SOLV -ATOM 954 H2 TIP3 312 -1.586 12.158 -8.543 1.00 0.00 SOLV -ATOM 955 OH2 TIP3 313 -3.205 12.474 3.560 1.00 0.00 SOLV -ATOM 956 H1 TIP3 313 -3.767 11.769 3.881 1.00 0.00 SOLV -ATOM 957 H2 TIP3 313 -2.378 12.353 4.028 1.00 0.00 SOLV -ATOM 958 OH2 TIP3 314 -1.302 11.744 -5.114 1.00 0.00 SOLV -ATOM 959 H1 TIP3 314 -1.497 12.350 -5.829 1.00 0.00 SOLV -ATOM 960 H2 TIP3 314 -1.121 10.910 -5.549 1.00 0.00 SOLV -ATOM 961 OH2 TIP3 315 -10.089 11.981 0.210 1.00 0.00 SOLV -ATOM 962 H1 TIP3 315 -10.127 12.381 1.079 1.00 0.00 SOLV -ATOM 963 H2 TIP3 315 -10.580 11.164 0.300 1.00 0.00 SOLV -ATOM 964 OH2 TIP3 316 -6.723 9.355 -12.992 1.00 0.00 SOLV -ATOM 965 H1 TIP3 316 -7.154 8.910 -12.262 1.00 0.00 SOLV -ATOM 966 H2 TIP3 316 -7.442 9.727 -13.504 1.00 0.00 SOLV -ATOM 967 OH2 TIP3 317 -13.481 9.097 -5.940 1.00 0.00 SOLV -ATOM 968 H1 TIP3 317 -12.850 9.069 -5.220 1.00 0.00 SOLV -ATOM 969 H2 TIP3 317 -13.032 8.672 -6.670 1.00 0.00 SOLV -ATOM 970 OH2 TIP3 318 -12.207 9.844 -10.516 1.00 0.00 SOLV -ATOM 971 H1 TIP3 318 -11.733 10.435 -11.101 1.00 0.00 SOLV -ATOM 972 H2 TIP3 318 -12.924 10.374 -10.169 1.00 0.00 SOLV -ATOM 973 OH2 TIP3 319 -2.038 13.382 -0.443 1.00 0.00 SOLV -ATOM 974 H1 TIP3 319 -1.715 12.751 -1.086 1.00 0.00 SOLV -ATOM 975 H2 TIP3 319 -2.478 12.847 0.218 1.00 0.00 SOLV -ATOM 976 OH2 TIP3 320 -5.261 9.310 -5.659 1.00 0.00 SOLV -ATOM 977 H1 TIP3 320 -6.172 9.366 -5.370 1.00 0.00 SOLV -ATOM 978 H2 TIP3 320 -4.755 9.249 -4.848 1.00 0.00 SOLV -ATOM 979 OH2 TIP3 321 -10.432 10.938 -6.832 1.00 0.00 SOLV -ATOM 980 H1 TIP3 321 -11.322 11.038 -7.172 1.00 0.00 SOLV -ATOM 981 H2 TIP3 321 -10.136 10.097 -7.178 1.00 0.00 SOLV -ATOM 982 OH2 TIP3 322 -6.779 10.939 -9.176 1.00 0.00 SOLV -ATOM 983 H1 TIP3 322 -5.848 11.068 -8.997 1.00 0.00 SOLV -ATOM 984 H2 TIP3 322 -6.994 11.608 -9.825 1.00 0.00 SOLV -ATOM 985 OH2 TIP3 323 -0.856 8.544 -2.395 1.00 0.00 SOLV -ATOM 986 H1 TIP3 323 -1.532 8.676 -1.731 1.00 0.00 SOLV -ATOM 987 H2 TIP3 323 -1.341 8.389 -3.205 1.00 0.00 SOLV -ATOM 988 OH2 TIP3 324 -8.105 12.133 -11.609 1.00 0.00 SOLV -ATOM 989 H1 TIP3 324 -8.648 11.753 -12.300 1.00 0.00 SOLV -ATOM 990 H2 TIP3 324 -7.272 12.327 -12.038 1.00 0.00 SOLV -ATOM 991 OH2 TIP3 325 -3.941 12.097 -3.772 1.00 0.00 SOLV -ATOM 992 H1 TIP3 325 -3.376 11.551 -4.319 1.00 0.00 SOLV -ATOM 993 H2 TIP3 325 -4.088 11.575 -2.983 1.00 0.00 SOLV -ATOM 994 OH2 TIP3 326 -8.939 8.234 -7.353 1.00 0.00 SOLV -ATOM 995 H1 TIP3 326 -9.256 7.331 -7.389 1.00 0.00 SOLV -ATOM 996 H2 TIP3 326 -8.157 8.235 -7.906 1.00 0.00 SOLV -ATOM 997 OH2 TIP3 327 -5.314 10.486 -1.358 1.00 0.00 SOLV -ATOM 998 H1 TIP3 327 -6.150 10.939 -1.248 1.00 0.00 SOLV -ATOM 999 H2 TIP3 327 -4.790 10.761 -0.606 1.00 0.00 SOLV -ATOM 1000 OH2 TIP3 328 -0.872 9.512 -11.474 1.00 0.00 SOLV -ATOM 1001 H1 TIP3 328 -1.811 9.624 -11.625 1.00 0.00 SOLV -ATOM 1002 H2 TIP3 328 -0.575 10.369 -11.167 1.00 0.00 SOLV -ATOM 1003 OH2 TIP3 329 -0.154 11.380 -9.813 1.00 0.00 SOLV -ATOM 1004 H1 TIP3 329 0.738 11.242 -9.494 1.00 0.00 SOLV -ATOM 1005 H2 TIP3 329 -0.098 12.170 -10.350 1.00 0.00 SOLV -ATOM 1006 OH2 TIP3 330 4.731 11.589 -10.119 1.00 0.00 SOLV -ATOM 1007 H1 TIP3 330 4.177 11.193 -10.791 1.00 0.00 SOLV -ATOM 1008 H2 TIP3 330 4.831 12.499 -10.396 1.00 0.00 SOLV -ATOM 1009 OH2 TIP3 331 -11.003 9.207 0.969 1.00 0.00 SOLV -ATOM 1010 H1 TIP3 331 -11.896 9.546 0.902 1.00 0.00 SOLV -ATOM 1011 H2 TIP3 331 -11.102 8.352 1.388 1.00 0.00 SOLV -ATOM 1012 OH2 TIP3 332 -2.269 8.948 -0.141 1.00 0.00 SOLV -ATOM 1013 H1 TIP3 332 -1.570 9.022 0.509 1.00 0.00 SOLV -ATOM 1014 H2 TIP3 332 -2.650 8.084 0.014 1.00 0.00 SOLV -ATOM 1015 OH2 TIP3 333 -1.484 8.600 -9.043 1.00 0.00 SOLV -ATOM 1016 H1 TIP3 333 -1.264 9.072 -9.847 1.00 0.00 SOLV -ATOM 1017 H2 TIP3 333 -0.926 8.995 -8.373 1.00 0.00 SOLV -ATOM 1018 OH2 TIP3 334 -4.284 10.328 -8.209 1.00 0.00 SOLV -ATOM 1019 H1 TIP3 334 -3.472 10.833 -8.162 1.00 0.00 SOLV -ATOM 1020 H2 TIP3 334 -4.529 10.183 -7.295 1.00 0.00 SOLV -ATOM 1021 OH2 TIP3 335 -3.749 11.315 0.976 1.00 0.00 SOLV -ATOM 1022 H1 TIP3 335 -3.630 11.888 1.733 1.00 0.00 SOLV -ATOM 1023 H2 TIP3 335 -3.093 10.627 1.091 1.00 0.00 SOLV -ATOM 1024 OH2 TIP3 336 -3.401 7.410 -7.270 1.00 0.00 SOLV -ATOM 1025 H1 TIP3 336 -3.747 8.027 -6.626 1.00 0.00 SOLV -ATOM 1026 H2 TIP3 336 -2.742 7.910 -7.752 1.00 0.00 SOLV -ATOM 1027 OH2 TIP3 337 -7.743 8.473 -10.583 1.00 0.00 SOLV -ATOM 1028 H1 TIP3 337 -7.826 9.361 -10.237 1.00 0.00 SOLV -ATOM 1029 H2 TIP3 337 -6.853 8.207 -10.352 1.00 0.00 SOLV -ATOM 1030 OH2 TIP3 338 2.456 9.222 1.811 1.00 0.00 SOLV -ATOM 1031 H1 TIP3 338 1.539 9.484 1.723 1.00 0.00 SOLV -ATOM 1032 H2 TIP3 338 2.791 9.219 0.915 1.00 0.00 SOLV -ATOM 1033 OH2 TIP3 339 1.058 12.972 -4.093 1.00 0.00 SOLV -ATOM 1034 H1 TIP3 339 0.260 12.557 -4.422 1.00 0.00 SOLV -ATOM 1035 H2 TIP3 339 1.503 12.281 -3.602 1.00 0.00 SOLV -ATOM 1036 OH2 TIP3 340 -11.169 11.564 -12.407 1.00 0.00 SOLV -ATOM 1037 H1 TIP3 340 -11.213 12.503 -12.228 1.00 0.00 SOLV -ATOM 1038 H2 TIP3 340 -12.056 11.329 -12.677 1.00 0.00 SOLV -ATOM 1039 OH2 TIP3 341 -10.360 6.346 -3.734 1.00 0.00 SOLV -ATOM 1040 H1 TIP3 341 -10.589 6.405 -4.661 1.00 0.00 SOLV -ATOM 1041 H2 TIP3 341 -10.803 5.554 -3.427 1.00 0.00 SOLV -ATOM 1042 OH2 TIP3 342 -7.455 12.918 1.505 1.00 0.00 SOLV -ATOM 1043 H1 TIP3 342 -8.073 13.593 1.786 1.00 0.00 SOLV -ATOM 1044 H2 TIP3 342 -7.111 13.240 0.672 1.00 0.00 SOLV -ATOM 1045 OH2 TIP3 343 -5.673 13.269 -12.588 1.00 0.00 SOLV -ATOM 1046 H1 TIP3 343 -5.853 13.114 -13.516 1.00 0.00 SOLV -ATOM 1047 H2 TIP3 343 -4.723 13.376 -12.544 1.00 0.00 SOLV -ATOM 1048 OH2 TIP3 344 -7.116 10.273 2.588 1.00 0.00 SOLV -ATOM 1049 H1 TIP3 344 -6.966 9.544 1.986 1.00 0.00 SOLV -ATOM 1050 H2 TIP3 344 -7.113 11.050 2.029 1.00 0.00 SOLV -ATOM 1051 OH2 TIP3 345 -6.703 8.643 0.080 1.00 0.00 SOLV -ATOM 1052 H1 TIP3 345 -6.167 9.094 -0.572 1.00 0.00 SOLV -ATOM 1053 H2 TIP3 345 -7.555 8.535 -0.342 1.00 0.00 SOLV -ATOM 1054 OH2 TIP3 346 -0.706 11.898 5.348 1.00 0.00 SOLV -ATOM 1055 H1 TIP3 346 -0.513 10.967 5.237 1.00 0.00 SOLV -ATOM 1056 H2 TIP3 346 0.152 12.323 5.338 1.00 0.00 SOLV -ATOM 1057 OH2 TIP3 347 -8.637 11.472 4.499 1.00 0.00 SOLV -ATOM 1058 H1 TIP3 347 -9.404 10.939 4.289 1.00 0.00 SOLV -ATOM 1059 H2 TIP3 347 -7.958 11.162 3.900 1.00 0.00 SOLV -ATOM 1060 OH2 TIP3 348 -5.897 6.099 0.512 1.00 0.00 SOLV -ATOM 1061 H1 TIP3 348 -5.996 7.046 0.406 1.00 0.00 SOLV -ATOM 1062 H2 TIP3 348 -6.640 5.727 0.036 1.00 0.00 SOLV -ATOM 1063 OH2 TIP3 349 -4.633 10.421 4.076 1.00 0.00 SOLV -ATOM 1064 H1 TIP3 349 -4.869 10.202 4.977 1.00 0.00 SOLV -ATOM 1065 H2 TIP3 349 -5.417 10.214 3.566 1.00 0.00 SOLV -ATOM 1066 OH2 TIP3 350 -1.918 9.548 3.151 1.00 0.00 SOLV -ATOM 1067 H1 TIP3 350 -2.865 9.580 3.283 1.00 0.00 SOLV -ATOM 1068 H2 TIP3 350 -1.605 8.923 3.805 1.00 0.00 SOLV -ATOM 1069 OH2 TIP3 351 -0.284 8.182 5.156 1.00 0.00 SOLV -ATOM 1070 H1 TIP3 351 -0.380 7.230 5.150 1.00 0.00 SOLV -ATOM 1071 H2 TIP3 351 -0.605 8.451 6.017 1.00 0.00 SOLV -ATOM 1072 OH2 TIP3 352 -10.457 9.392 4.204 1.00 0.00 SOLV -ATOM 1073 H1 TIP3 352 -10.245 8.686 3.593 1.00 0.00 SOLV -ATOM 1074 H2 TIP3 352 -10.568 8.955 5.048 1.00 0.00 SOLV -ATOM 1075 OH2 TIP3 353 -5.676 5.393 3.183 1.00 0.00 SOLV -ATOM 1076 H1 TIP3 353 -4.964 4.753 3.169 1.00 0.00 SOLV -ATOM 1077 H2 TIP3 353 -5.777 5.660 2.269 1.00 0.00 SOLV -ATOM 1078 OH2 TIP3 354 -5.322 7.076 5.237 1.00 0.00 SOLV -ATOM 1079 H1 TIP3 354 -5.454 6.600 4.416 1.00 0.00 SOLV -ATOM 1080 H2 TIP3 354 -5.921 7.820 5.181 1.00 0.00 SOLV -ATOM 1081 OH2 TIP3 355 3.187 11.686 -12.402 1.00 0.00 SOLV -ATOM 1082 H1 TIP3 355 3.283 12.353 -13.082 1.00 0.00 SOLV -ATOM 1083 H2 TIP3 355 3.047 10.871 -12.884 1.00 0.00 SOLV -ATOM 1084 OH2 TIP3 356 2.356 13.066 -6.781 1.00 0.00 SOLV -ATOM 1085 H1 TIP3 356 2.206 12.121 -6.801 1.00 0.00 SOLV -ATOM 1086 H2 TIP3 356 2.003 13.347 -5.937 1.00 0.00 SOLV -ATOM 1087 OH2 TIP3 357 4.709 12.939 3.542 1.00 0.00 SOLV -ATOM 1088 H1 TIP3 357 3.846 12.560 3.377 1.00 0.00 SOLV -ATOM 1089 H2 TIP3 357 5.314 12.201 3.468 1.00 0.00 SOLV -ATOM 1090 OH2 TIP3 358 2.434 9.094 -13.285 1.00 0.00 SOLV -ATOM 1091 H1 TIP3 358 3.045 8.723 -12.648 1.00 0.00 SOLV -ATOM 1092 H2 TIP3 358 1.598 8.673 -13.089 1.00 0.00 SOLV -ATOM 1093 OH2 TIP3 359 2.067 10.649 -8.319 1.00 0.00 SOLV -ATOM 1094 H1 TIP3 359 2.347 9.742 -8.194 1.00 0.00 SOLV -ATOM 1095 H2 TIP3 359 2.826 11.083 -8.708 1.00 0.00 SOLV -ATOM 1096 OH2 TIP3 360 2.679 11.231 -2.883 1.00 0.00 SOLV -ATOM 1097 H1 TIP3 360 3.612 11.443 -2.917 1.00 0.00 SOLV -ATOM 1098 H2 TIP3 360 2.444 11.332 -1.960 1.00 0.00 SOLV -ATOM 1099 OH2 TIP3 361 2.708 11.967 -0.107 1.00 0.00 SOLV -ATOM 1100 H1 TIP3 361 1.865 12.235 0.259 1.00 0.00 SOLV -ATOM 1101 H2 TIP3 361 3.150 12.789 -0.318 1.00 0.00 SOLV -ATOM 1102 OH2 TIP3 362 -13.011 10.415 3.370 1.00 0.00 SOLV -ATOM 1103 H1 TIP3 362 -12.091 10.293 3.607 1.00 0.00 SOLV -ATOM 1104 H2 TIP3 362 -13.460 9.665 3.760 1.00 0.00 SOLV -ATOM 1105 OH2 TIP3 363 4.991 5.947 5.247 1.00 0.00 SOLV -ATOM 1106 H1 TIP3 363 5.341 5.293 4.641 1.00 0.00 SOLV -ATOM 1107 H2 TIP3 363 5.138 6.785 4.807 1.00 0.00 SOLV -ATOM 1108 OH2 TIP3 364 2.680 7.912 -8.270 1.00 0.00 SOLV -ATOM 1109 H1 TIP3 364 2.863 7.463 -7.445 1.00 0.00 SOLV -ATOM 1110 H2 TIP3 364 2.081 7.327 -8.734 1.00 0.00 SOLV -ATOM 1111 OH2 TIP3 365 -11.790 8.727 -3.739 1.00 0.00 SOLV -ATOM 1112 H1 TIP3 365 -11.344 7.935 -3.437 1.00 0.00 SOLV -ATOM 1113 H2 TIP3 365 -11.323 9.444 -3.308 1.00 0.00 SOLV -ATOM 1114 OH2 TIP3 366 -13.486 11.726 -2.669 1.00 0.00 SOLV -ATOM 1115 H1 TIP3 366 -12.994 11.505 -3.460 1.00 0.00 SOLV -ATOM 1116 H2 TIP3 366 -13.123 12.567 -2.389 1.00 0.00 SOLV -ATOM 1117 OH2 TIP3 367 4.511 8.057 3.596 1.00 0.00 SOLV -ATOM 1118 H1 TIP3 367 3.593 8.327 3.560 1.00 0.00 SOLV -ATOM 1119 H2 TIP3 367 4.634 7.521 2.812 1.00 0.00 SOLV -ATOM 1120 OH2 TIP3 368 4.547 7.980 -11.742 1.00 0.00 SOLV -ATOM 1121 H1 TIP3 368 4.959 7.258 -12.218 1.00 0.00 SOLV -ATOM 1122 H2 TIP3 368 5.229 8.649 -11.684 1.00 0.00 SOLV -ATOM 1123 OH2 TIP3 369 -13.172 7.984 -8.615 1.00 0.00 SOLV -ATOM 1124 H1 TIP3 369 -14.097 8.193 -8.745 1.00 0.00 SOLV -ATOM 1125 H2 TIP3 369 -12.718 8.468 -9.305 1.00 0.00 SOLV -ATOM 1126 OH2 TIP3 370 3.511 6.146 1.415 1.00 0.00 SOLV -ATOM 1127 H1 TIP3 370 2.699 6.471 1.027 1.00 0.00 SOLV -ATOM 1128 H2 TIP3 370 3.744 5.386 0.882 1.00 0.00 SOLV -ATOM 1129 OH2 TIP3 371 -3.059 7.595 -4.262 1.00 0.00 SOLV -ATOM 1130 H1 TIP3 371 -3.733 6.966 -4.007 1.00 0.00 SOLV -ATOM 1131 H2 TIP3 371 -2.495 7.111 -4.865 1.00 0.00 SOLV -ATOM 1132 OH2 TIP3 372 2.084 5.703 -4.149 1.00 0.00 SOLV -ATOM 1133 H1 TIP3 372 2.688 6.250 -4.651 1.00 0.00 SOLV -ATOM 1134 H2 TIP3 372 1.214 6.022 -4.390 1.00 0.00 SOLV -ATOM 1135 OH2 TIP3 373 3.811 6.842 -5.816 1.00 0.00 SOLV -ATOM 1136 H1 TIP3 373 4.423 6.327 -6.343 1.00 0.00 SOLV -ATOM 1137 H2 TIP3 373 4.193 7.719 -5.793 1.00 0.00 SOLV -ATOM 1138 OH2 TIP3 374 -10.732 6.229 -6.440 1.00 0.00 SOLV -ATOM 1139 H1 TIP3 374 -11.509 5.995 -6.948 1.00 0.00 SOLV -ATOM 1140 H2 TIP3 374 -10.202 5.433 -6.431 1.00 0.00 SOLV -ATOM 1141 OH2 TIP3 375 -11.896 6.027 -10.637 1.00 0.00 SOLV -ATOM 1142 H1 TIP3 375 -11.457 6.638 -11.228 1.00 0.00 SOLV -ATOM 1143 H2 TIP3 375 -12.529 6.566 -10.163 1.00 0.00 SOLV -ATOM 1144 OH2 TIP3 376 -6.153 6.156 -6.627 1.00 0.00 SOLV -ATOM 1145 H1 TIP3 376 -5.278 6.544 -6.656 1.00 0.00 SOLV -ATOM 1146 H2 TIP3 376 -6.289 5.941 -5.704 1.00 0.00 SOLV -ATOM 1147 OH2 TIP3 377 -0.596 6.186 -4.978 1.00 0.00 SOLV -ATOM 1148 H1 TIP3 377 -0.520 6.281 -5.927 1.00 0.00 SOLV -ATOM 1149 H2 TIP3 377 -0.871 5.278 -4.849 1.00 0.00 SOLV -ATOM 1150 OH2 TIP3 378 0.757 6.212 -9.285 1.00 0.00 SOLV -ATOM 1151 H1 TIP3 378 0.055 6.827 -9.495 1.00 0.00 SOLV -ATOM 1152 H2 TIP3 378 0.313 5.374 -9.154 1.00 0.00 SOLV -ATOM 1153 OH2 TIP3 379 -10.035 7.943 -12.194 1.00 0.00 SOLV -ATOM 1154 H1 TIP3 379 -9.543 7.313 -12.722 1.00 0.00 SOLV -ATOM 1155 H2 TIP3 379 -9.411 8.239 -11.531 1.00 0.00 SOLV -ATOM 1156 OH2 TIP3 380 -5.009 8.236 -9.737 1.00 0.00 SOLV -ATOM 1157 H1 TIP3 380 -4.831 7.590 -9.054 1.00 0.00 SOLV -ATOM 1158 H2 TIP3 380 -5.062 9.070 -9.270 1.00 0.00 SOLV -ATOM 1159 OH2 TIP3 381 -10.774 6.743 3.077 1.00 0.00 SOLV -ATOM 1160 H1 TIP3 381 -11.140 5.978 3.520 1.00 0.00 SOLV -ATOM 1161 H2 TIP3 381 -9.861 6.773 3.364 1.00 0.00 SOLV -ATOM 1162 OH2 TIP3 382 -8.801 6.094 4.613 1.00 0.00 SOLV -ATOM 1163 H1 TIP3 382 -7.903 5.820 4.428 1.00 0.00 SOLV -ATOM 1164 H2 TIP3 382 -9.188 5.352 5.077 1.00 0.00 SOLV -ATOM 1165 OH2 TIP3 383 -0.380 5.426 4.795 1.00 0.00 SOLV -ATOM 1166 H1 TIP3 383 -0.303 5.001 5.649 1.00 0.00 SOLV -ATOM 1167 H2 TIP3 383 0.514 5.440 4.453 1.00 0.00 SOLV -ATOM 1168 OH2 TIP3 384 6.037 12.365 -7.542 1.00 0.00 SOLV -ATOM 1169 H1 TIP3 384 5.590 13.211 -7.560 1.00 0.00 SOLV -ATOM 1170 H2 TIP3 384 5.476 11.785 -8.057 1.00 0.00 SOLV -ATOM 1171 OH2 TIP3 385 10.820 9.569 -5.057 1.00 0.00 SOLV -ATOM 1172 H1 TIP3 385 10.864 10.428 -5.475 1.00 0.00 SOLV -ATOM 1173 H2 TIP3 385 10.363 9.016 -5.690 1.00 0.00 SOLV -ATOM 1174 OH2 TIP3 386 7.441 11.965 -4.294 1.00 0.00 SOLV -ATOM 1175 H1 TIP3 386 8.094 11.415 -3.862 1.00 0.00 SOLV -ATOM 1176 H2 TIP3 386 7.464 11.691 -5.211 1.00 0.00 SOLV -ATOM 1177 OH2 TIP3 387 9.631 8.486 -0.982 1.00 0.00 SOLV -ATOM 1178 H1 TIP3 387 9.412 9.017 -1.749 1.00 0.00 SOLV -ATOM 1179 H2 TIP3 387 8.963 8.713 -0.335 1.00 0.00 SOLV -ATOM 1180 OH2 TIP3 388 9.224 10.379 -3.030 1.00 0.00 SOLV -ATOM 1181 H1 TIP3 388 9.838 11.011 -2.657 1.00 0.00 SOLV -ATOM 1182 H2 TIP3 388 9.736 9.906 -3.687 1.00 0.00 SOLV -ATOM 1183 OH2 TIP3 389 10.926 6.695 -2.752 1.00 0.00 SOLV -ATOM 1184 H1 TIP3 389 10.064 6.608 -3.160 1.00 0.00 SOLV -ATOM 1185 H2 TIP3 389 10.903 7.551 -2.325 1.00 0.00 SOLV -ATOM 1186 OH2 TIP3 390 11.017 11.661 -1.657 1.00 0.00 SOLV -ATOM 1187 H1 TIP3 390 10.375 11.621 -0.948 1.00 0.00 SOLV -ATOM 1188 H2 TIP3 390 11.054 12.587 -1.895 1.00 0.00 SOLV -ATOM 1189 OH2 TIP3 391 11.014 11.882 -6.745 1.00 0.00 SOLV -ATOM 1190 H1 TIP3 391 10.121 11.541 -6.804 1.00 0.00 SOLV -ATOM 1191 H2 TIP3 391 11.464 11.505 -7.501 1.00 0.00 SOLV -ATOM 1192 OH2 TIP3 392 8.767 11.981 0.210 1.00 0.00 SOLV -ATOM 1193 H1 TIP3 392 8.729 12.381 1.079 1.00 0.00 SOLV -ATOM 1194 H2 TIP3 392 8.276 11.164 0.300 1.00 0.00 SOLV -ATOM 1195 OH2 TIP3 393 12.133 9.355 -12.992 1.00 0.00 SOLV -ATOM 1196 H1 TIP3 393 11.702 8.910 -12.262 1.00 0.00 SOLV -ATOM 1197 H2 TIP3 393 11.414 9.727 -13.504 1.00 0.00 SOLV -ATOM 1198 OH2 TIP3 394 5.375 9.097 -5.940 1.00 0.00 SOLV -ATOM 1199 H1 TIP3 394 6.006 9.069 -5.220 1.00 0.00 SOLV -ATOM 1200 H2 TIP3 394 5.824 8.672 -6.670 1.00 0.00 SOLV -ATOM 1201 OH2 TIP3 395 6.649 9.844 -10.516 1.00 0.00 SOLV -ATOM 1202 H1 TIP3 395 7.123 10.435 -11.101 1.00 0.00 SOLV -ATOM 1203 H2 TIP3 395 5.932 10.374 -10.169 1.00 0.00 SOLV -ATOM 1204 OH2 TIP3 396 8.424 10.938 -6.832 1.00 0.00 SOLV -ATOM 1205 H1 TIP3 396 7.534 11.038 -7.172 1.00 0.00 SOLV -ATOM 1206 H2 TIP3 396 8.720 10.097 -7.178 1.00 0.00 SOLV -ATOM 1207 OH2 TIP3 397 12.077 10.939 -9.176 1.00 0.00 SOLV -ATOM 1208 H1 TIP3 397 13.008 11.068 -8.997 1.00 0.00 SOLV -ATOM 1209 H2 TIP3 397 11.862 11.608 -9.825 1.00 0.00 SOLV -ATOM 1210 OH2 TIP3 398 10.751 12.133 -11.609 1.00 0.00 SOLV -ATOM 1211 H1 TIP3 398 10.208 11.753 -12.300 1.00 0.00 SOLV -ATOM 1212 H2 TIP3 398 11.584 12.327 -12.038 1.00 0.00 SOLV -ATOM 1213 OH2 TIP3 399 9.917 8.234 -7.353 1.00 0.00 SOLV -ATOM 1214 H1 TIP3 399 9.600 7.331 -7.389 1.00 0.00 SOLV -ATOM 1215 H2 TIP3 399 10.699 8.235 -7.906 1.00 0.00 SOLV -ATOM 1216 OH2 TIP3 400 7.853 9.207 0.969 1.00 0.00 SOLV -ATOM 1217 H1 TIP3 400 6.960 9.546 0.902 1.00 0.00 SOLV -ATOM 1218 H2 TIP3 400 7.754 8.352 1.388 1.00 0.00 SOLV -ATOM 1219 OH2 TIP3 401 11.113 8.473 -10.583 1.00 0.00 SOLV -ATOM 1220 H1 TIP3 401 11.030 9.361 -10.237 1.00 0.00 SOLV -ATOM 1221 H2 TIP3 401 12.003 8.207 -10.352 1.00 0.00 SOLV -ATOM 1222 OH2 TIP3 402 7.687 11.564 -12.407 1.00 0.00 SOLV -ATOM 1223 H1 TIP3 402 7.643 12.503 -12.228 1.00 0.00 SOLV -ATOM 1224 H2 TIP3 402 6.800 11.329 -12.677 1.00 0.00 SOLV -ATOM 1225 OH2 TIP3 403 8.496 6.346 -3.734 1.00 0.00 SOLV -ATOM 1226 H1 TIP3 403 8.267 6.405 -4.661 1.00 0.00 SOLV -ATOM 1227 H2 TIP3 403 8.053 5.554 -3.427 1.00 0.00 SOLV -ATOM 1228 OH2 TIP3 404 11.401 12.918 1.505 1.00 0.00 SOLV -ATOM 1229 H1 TIP3 404 10.783 13.593 1.786 1.00 0.00 SOLV -ATOM 1230 H2 TIP3 404 11.745 13.240 0.672 1.00 0.00 SOLV -ATOM 1231 OH2 TIP3 405 11.740 10.273 2.588 1.00 0.00 SOLV -ATOM 1232 H1 TIP3 405 11.890 9.544 1.986 1.00 0.00 SOLV -ATOM 1233 H2 TIP3 405 11.743 11.050 2.029 1.00 0.00 SOLV -ATOM 1234 OH2 TIP3 406 12.153 8.643 0.080 1.00 0.00 SOLV -ATOM 1235 H1 TIP3 406 12.689 9.094 -0.572 1.00 0.00 SOLV -ATOM 1236 H2 TIP3 406 11.301 8.535 -0.342 1.00 0.00 SOLV -ATOM 1237 OH2 TIP3 407 10.219 11.472 4.499 1.00 0.00 SOLV -ATOM 1238 H1 TIP3 407 9.452 10.939 4.289 1.00 0.00 SOLV -ATOM 1239 H2 TIP3 407 10.898 11.162 3.900 1.00 0.00 SOLV -ATOM 1240 OH2 TIP3 408 12.959 6.099 0.512 1.00 0.00 SOLV -ATOM 1241 H1 TIP3 408 12.860 7.046 0.406 1.00 0.00 SOLV -ATOM 1242 H2 TIP3 408 12.216 5.727 0.036 1.00 0.00 SOLV -ATOM 1243 OH2 TIP3 409 8.399 9.392 4.204 1.00 0.00 SOLV -ATOM 1244 H1 TIP3 409 8.611 8.686 3.593 1.00 0.00 SOLV -ATOM 1245 H2 TIP3 409 8.288 8.955 5.048 1.00 0.00 SOLV -ATOM 1246 OH2 TIP3 410 13.180 5.393 3.183 1.00 0.00 SOLV -ATOM 1247 H1 TIP3 410 13.892 4.753 3.169 1.00 0.00 SOLV -ATOM 1248 H2 TIP3 410 13.079 5.660 2.269 1.00 0.00 SOLV -ATOM 1249 OH2 TIP3 411 5.845 10.415 3.370 1.00 0.00 SOLV -ATOM 1250 H1 TIP3 411 6.765 10.293 3.607 1.00 0.00 SOLV -ATOM 1251 H2 TIP3 411 5.396 9.665 3.760 1.00 0.00 SOLV -ATOM 1252 OH2 TIP3 412 7.066 8.727 -3.739 1.00 0.00 SOLV -ATOM 1253 H1 TIP3 412 7.512 7.935 -3.437 1.00 0.00 SOLV -ATOM 1254 H2 TIP3 412 7.533 9.444 -3.308 1.00 0.00 SOLV -ATOM 1255 OH2 TIP3 413 5.370 11.726 -2.669 1.00 0.00 SOLV -ATOM 1256 H1 TIP3 413 5.862 11.505 -3.460 1.00 0.00 SOLV -ATOM 1257 H2 TIP3 413 5.733 12.567 -2.389 1.00 0.00 SOLV -ATOM 1258 OH2 TIP3 414 5.684 7.984 -8.615 1.00 0.00 SOLV -ATOM 1259 H1 TIP3 414 4.759 8.193 -8.745 1.00 0.00 SOLV -ATOM 1260 H2 TIP3 414 6.138 8.468 -9.305 1.00 0.00 SOLV -ATOM 1261 OH2 TIP3 415 5.648 6.722 -0.271 1.00 0.00 SOLV -ATOM 1262 H1 TIP3 415 4.983 6.476 0.372 1.00 0.00 SOLV -ATOM 1263 H2 TIP3 415 5.205 7.344 -0.848 1.00 0.00 SOLV -ATOM 1264 OH2 TIP3 416 8.124 6.229 -6.440 1.00 0.00 SOLV -ATOM 1265 H1 TIP3 416 7.347 5.995 -6.948 1.00 0.00 SOLV -ATOM 1266 H2 TIP3 416 8.654 5.433 -6.431 1.00 0.00 SOLV -ATOM 1267 OH2 TIP3 417 6.960 6.027 -10.637 1.00 0.00 SOLV -ATOM 1268 H1 TIP3 417 7.399 6.638 -11.228 1.00 0.00 SOLV -ATOM 1269 H2 TIP3 417 6.327 6.566 -10.163 1.00 0.00 SOLV -ATOM 1270 OH2 TIP3 418 12.703 6.156 -6.627 1.00 0.00 SOLV -ATOM 1271 H1 TIP3 418 13.578 6.544 -6.656 1.00 0.00 SOLV -ATOM 1272 H2 TIP3 418 12.567 5.941 -5.704 1.00 0.00 SOLV -ATOM 1273 OH2 TIP3 419 8.821 7.943 -12.194 1.00 0.00 SOLV -ATOM 1274 H1 TIP3 419 9.313 7.313 -12.722 1.00 0.00 SOLV -ATOM 1275 H2 TIP3 419 9.445 8.239 -11.531 1.00 0.00 SOLV -ATOM 1276 OH2 TIP3 420 8.082 6.743 3.077 1.00 0.00 SOLV -ATOM 1277 H1 TIP3 420 7.716 5.978 3.520 1.00 0.00 SOLV -ATOM 1278 H2 TIP3 420 8.995 6.773 3.364 1.00 0.00 SOLV -ATOM 1279 OH2 TIP3 421 10.055 6.094 4.613 1.00 0.00 SOLV -ATOM 1280 H1 TIP3 421 10.953 5.820 4.428 1.00 0.00 SOLV -ATOM 1281 H2 TIP3 421 9.668 5.352 5.077 1.00 0.00 SOLV -ATOM 1282 OH2 TIP3 422 -1.654 -3.470 12.375 1.00 0.00 SOLV -ATOM 1283 H1 TIP3 422 -1.565 -2.527 12.242 1.00 0.00 SOLV -ATOM 1284 H2 TIP3 422 -2.292 -3.746 11.716 1.00 0.00 SOLV -ATOM 1285 OH2 TIP3 423 -12.819 -6.491 11.314 1.00 0.00 SOLV -ATOM 1286 H1 TIP3 423 -13.266 -5.645 11.296 1.00 0.00 SOLV -ATOM 1287 H2 TIP3 423 -13.380 -7.071 10.799 1.00 0.00 SOLV -ATOM 1288 OH2 TIP3 424 -12.108 -4.329 13.440 1.00 0.00 SOLV -ATOM 1289 H1 TIP3 424 -11.895 -5.099 13.967 1.00 0.00 SOLV -ATOM 1290 H2 TIP3 424 -11.370 -4.239 12.837 1.00 0.00 SOLV -ATOM 1291 OH2 TIP3 425 -0.313 -9.157 12.200 1.00 0.00 SOLV -ATOM 1292 H1 TIP3 425 0.333 -9.486 12.825 1.00 0.00 SOLV -ATOM 1293 H2 TIP3 425 0.197 -8.639 11.577 1.00 0.00 SOLV -ATOM 1294 OH2 TIP3 426 -1.856 -0.869 11.417 1.00 0.00 SOLV -ATOM 1295 H1 TIP3 426 -2.152 -1.192 10.566 1.00 0.00 SOLV -ATOM 1296 H2 TIP3 426 -2.181 0.030 11.459 1.00 0.00 SOLV -ATOM 1297 OH2 TIP3 427 -12.128 -1.059 9.730 1.00 0.00 SOLV -ATOM 1298 H1 TIP3 427 -12.400 -0.830 8.841 1.00 0.00 SOLV -ATOM 1299 H2 TIP3 427 -12.082 -0.221 10.190 1.00 0.00 SOLV -ATOM 1300 OH2 TIP3 428 -0.251 2.344 13.068 1.00 0.00 SOLV -ATOM 1301 H1 TIP3 428 0.175 1.637 12.583 1.00 0.00 SOLV -ATOM 1302 H2 TIP3 428 0.066 3.145 12.651 1.00 0.00 SOLV -ATOM 1303 OH2 TIP3 429 0.909 0.245 11.577 1.00 0.00 SOLV -ATOM 1304 H1 TIP3 429 0.651 -0.445 10.965 1.00 0.00 SOLV -ATOM 1305 H2 TIP3 429 0.980 -0.198 12.422 1.00 0.00 SOLV -ATOM 1306 OH2 TIP3 430 -2.932 -4.226 9.827 1.00 0.00 SOLV -ATOM 1307 H1 TIP3 430 -3.644 -3.692 9.475 1.00 0.00 SOLV -ATOM 1308 H2 TIP3 430 -2.241 -4.171 9.166 1.00 0.00 SOLV -ATOM 1309 OH2 TIP3 431 -2.879 -5.769 6.865 1.00 0.00 SOLV -ATOM 1310 H1 TIP3 431 -2.178 -5.746 7.516 1.00 0.00 SOLV -ATOM 1311 H2 TIP3 431 -2.576 -6.397 6.209 1.00 0.00 SOLV -ATOM 1312 OH2 TIP3 432 0.473 -4.017 10.778 1.00 0.00 SOLV -ATOM 1313 H1 TIP3 432 -0.259 -3.789 11.351 1.00 0.00 SOLV -ATOM 1314 H2 TIP3 432 0.921 -4.731 11.233 1.00 0.00 SOLV -ATOM 1315 OH2 TIP3 433 -7.881 -3.387 12.661 1.00 0.00 SOLV -ATOM 1316 H1 TIP3 433 -8.212 -3.757 11.842 1.00 0.00 SOLV -ATOM 1317 H2 TIP3 433 -7.293 -4.057 13.008 1.00 0.00 SOLV -ATOM 1318 OH2 TIP3 434 -0.656 -4.855 8.463 1.00 0.00 SOLV -ATOM 1319 H1 TIP3 434 -0.076 -4.705 9.210 1.00 0.00 SOLV -ATOM 1320 H2 TIP3 434 -0.242 -4.384 7.740 1.00 0.00 SOLV -ATOM 1321 OH2 TIP3 435 -2.929 1.882 11.899 1.00 0.00 SOLV -ATOM 1322 H1 TIP3 435 -2.455 2.178 12.676 1.00 0.00 SOLV -ATOM 1323 H2 TIP3 435 -3.492 2.620 11.666 1.00 0.00 SOLV -ATOM 1324 OH2 TIP3 436 3.043 -13.105 8.276 1.00 0.00 SOLV -ATOM 1325 H1 TIP3 436 2.143 -12.966 8.571 1.00 0.00 SOLV -ATOM 1326 H2 TIP3 436 3.295 -12.273 7.874 1.00 0.00 SOLV -ATOM 1327 OH2 TIP3 437 -8.891 -4.317 10.250 1.00 0.00 SOLV -ATOM 1328 H1 TIP3 437 -9.183 -3.549 9.759 1.00 0.00 SOLV -ATOM 1329 H2 TIP3 437 -9.566 -4.976 10.087 1.00 0.00 SOLV -ATOM 1330 OH2 TIP3 438 4.232 1.261 6.653 1.00 0.00 SOLV -ATOM 1331 H1 TIP3 438 4.306 2.200 6.823 1.00 0.00 SOLV -ATOM 1332 H2 TIP3 438 5.138 0.956 6.596 1.00 0.00 SOLV -ATOM 1333 OH2 TIP3 439 -3.457 4.838 10.314 1.00 0.00 SOLV -ATOM 1334 H1 TIP3 439 -3.532 4.717 9.367 1.00 0.00 SOLV -ATOM 1335 H2 TIP3 439 -3.424 5.788 10.432 1.00 0.00 SOLV -ATOM 1336 OH2 TIP3 440 -9.804 3.627 12.094 1.00 0.00 SOLV -ATOM 1337 H1 TIP3 440 -9.652 3.279 12.973 1.00 0.00 SOLV -ATOM 1338 H2 TIP3 440 -10.655 3.271 11.839 1.00 0.00 SOLV -ATOM 1339 OH2 TIP3 441 -0.355 3.992 7.316 1.00 0.00 SOLV -ATOM 1340 H1 TIP3 441 0.020 3.248 6.845 1.00 0.00 SOLV -ATOM 1341 H2 TIP3 441 -0.351 3.723 8.234 1.00 0.00 SOLV -ATOM 1342 OH2 TIP3 442 -0.687 3.918 10.065 1.00 0.00 SOLV -ATOM 1343 H1 TIP3 442 -1.622 4.018 10.244 1.00 0.00 SOLV -ATOM 1344 H2 TIP3 442 -0.406 3.209 10.643 1.00 0.00 SOLV -ATOM 1345 OH2 TIP3 443 0.822 -3.822 6.093 1.00 0.00 SOLV -ATOM 1346 H1 TIP3 443 0.864 -4.045 5.163 1.00 0.00 SOLV -ATOM 1347 H2 TIP3 443 1.671 -3.423 6.283 1.00 0.00 SOLV -ATOM 1348 OH2 TIP3 444 -3.606 -9.946 6.763 1.00 0.00 SOLV -ATOM 1349 H1 TIP3 444 -3.859 -9.927 7.686 1.00 0.00 SOLV -ATOM 1350 H2 TIP3 444 -3.862 -10.818 6.462 1.00 0.00 SOLV -ATOM 1351 OH2 TIP3 445 -7.842 -6.974 12.111 1.00 0.00 SOLV -ATOM 1352 H1 TIP3 445 -8.735 -7.315 12.052 1.00 0.00 SOLV -ATOM 1353 H2 TIP3 445 -7.392 -7.351 11.355 1.00 0.00 SOLV -ATOM 1354 OH2 TIP3 446 -2.307 -6.558 10.928 1.00 0.00 SOLV -ATOM 1355 H1 TIP3 446 -2.716 -5.743 10.636 1.00 0.00 SOLV -ATOM 1356 H2 TIP3 446 -1.586 -6.698 10.313 1.00 0.00 SOLV -ATOM 1357 OH2 TIP3 447 -6.723 -9.501 5.864 1.00 0.00 SOLV -ATOM 1358 H1 TIP3 447 -7.154 -9.946 6.594 1.00 0.00 SOLV -ATOM 1359 H2 TIP3 447 -7.442 -9.129 5.352 1.00 0.00 SOLV -ATOM 1360 OH2 TIP3 448 -13.481 -9.759 12.916 1.00 0.00 SOLV -ATOM 1361 H1 TIP3 448 -12.850 -9.787 13.636 1.00 0.00 SOLV -ATOM 1362 H2 TIP3 448 -13.032 -10.184 12.186 1.00 0.00 SOLV -ATOM 1363 OH2 TIP3 449 -12.207 -9.012 8.340 1.00 0.00 SOLV -ATOM 1364 H1 TIP3 449 -11.733 -8.421 7.755 1.00 0.00 SOLV -ATOM 1365 H2 TIP3 449 -12.924 -8.482 8.687 1.00 0.00 SOLV -ATOM 1366 OH2 TIP3 450 -10.432 -7.918 12.024 1.00 0.00 SOLV -ATOM 1367 H1 TIP3 450 -11.322 -7.818 11.684 1.00 0.00 SOLV -ATOM 1368 H2 TIP3 450 -10.136 -8.759 11.678 1.00 0.00 SOLV -ATOM 1369 OH2 TIP3 451 -6.779 -7.917 9.680 1.00 0.00 SOLV -ATOM 1370 H1 TIP3 451 -5.848 -7.788 9.859 1.00 0.00 SOLV -ATOM 1371 H2 TIP3 451 -6.994 -7.248 9.031 1.00 0.00 SOLV -ATOM 1372 OH2 TIP3 452 -8.105 -6.723 7.247 1.00 0.00 SOLV -ATOM 1373 H1 TIP3 452 -8.648 -7.103 6.556 1.00 0.00 SOLV -ATOM 1374 H2 TIP3 452 -7.272 -6.529 6.818 1.00 0.00 SOLV -ATOM 1375 OH2 TIP3 453 -8.939 -10.622 11.503 1.00 0.00 SOLV -ATOM 1376 H1 TIP3 453 -9.256 -11.525 11.467 1.00 0.00 SOLV -ATOM 1377 H2 TIP3 453 -8.157 -10.621 10.950 1.00 0.00 SOLV -ATOM 1378 OH2 TIP3 454 -4.770 -2.158 9.183 1.00 0.00 SOLV -ATOM 1379 H1 TIP3 454 -5.515 -2.665 8.860 1.00 0.00 SOLV -ATOM 1380 H2 TIP3 454 -4.904 -2.109 10.129 1.00 0.00 SOLV -ATOM 1381 OH2 TIP3 455 -0.872 -9.344 7.382 1.00 0.00 SOLV -ATOM 1382 H1 TIP3 455 -1.811 -9.232 7.231 1.00 0.00 SOLV -ATOM 1383 H2 TIP3 455 -0.575 -8.487 7.689 1.00 0.00 SOLV -ATOM 1384 OH2 TIP3 456 -0.154 -7.476 9.043 1.00 0.00 SOLV -ATOM 1385 H1 TIP3 456 0.738 -7.614 9.362 1.00 0.00 SOLV -ATOM 1386 H2 TIP3 456 -0.098 -6.686 8.506 1.00 0.00 SOLV -ATOM 1387 OH2 TIP3 457 -2.644 -0.699 8.208 1.00 0.00 SOLV -ATOM 1388 H1 TIP3 457 -2.940 0.128 8.590 1.00 0.00 SOLV -ATOM 1389 H2 TIP3 457 -3.347 -1.319 8.404 1.00 0.00 SOLV -ATOM 1390 OH2 TIP3 458 4.731 -7.267 8.737 1.00 0.00 SOLV -ATOM 1391 H1 TIP3 458 4.177 -7.663 8.065 1.00 0.00 SOLV -ATOM 1392 H2 TIP3 458 4.831 -6.357 8.460 1.00 0.00 SOLV -ATOM 1393 OH2 TIP3 459 3.026 1.519 9.203 1.00 0.00 SOLV -ATOM 1394 H1 TIP3 459 2.653 0.693 9.512 1.00 0.00 SOLV -ATOM 1395 H2 TIP3 459 3.304 1.336 8.305 1.00 0.00 SOLV -ATOM 1396 OH2 TIP3 460 -7.270 0.655 12.357 1.00 0.00 SOLV -ATOM 1397 H1 TIP3 460 -6.743 1.429 12.157 1.00 0.00 SOLV -ATOM 1398 H2 TIP3 460 -8.150 0.880 12.055 1.00 0.00 SOLV -ATOM 1399 OH2 TIP3 461 -11.515 -4.482 6.944 1.00 0.00 SOLV -ATOM 1400 H1 TIP3 461 -10.899 -3.856 7.323 1.00 0.00 SOLV -ATOM 1401 H2 TIP3 461 -12.377 -4.166 7.216 1.00 0.00 SOLV -ATOM 1402 OH2 TIP3 462 -5.843 -1.682 11.933 1.00 0.00 SOLV -ATOM 1403 H1 TIP3 462 -6.084 -0.756 11.975 1.00 0.00 SOLV -ATOM 1404 H2 TIP3 462 -6.584 -2.141 12.329 1.00 0.00 SOLV -ATOM 1405 OH2 TIP3 463 -7.160 3.340 11.478 1.00 0.00 SOLV -ATOM 1406 H1 TIP3 463 -8.110 3.446 11.530 1.00 0.00 SOLV -ATOM 1407 H2 TIP3 463 -6.808 4.161 11.823 1.00 0.00 SOLV -ATOM 1408 OH2 TIP3 464 0.419 -0.504 7.023 1.00 0.00 SOLV -ATOM 1409 H1 TIP3 464 0.772 -0.884 7.827 1.00 0.00 SOLV -ATOM 1410 H2 TIP3 464 -0.530 -0.598 7.110 1.00 0.00 SOLV -ATOM 1411 OH2 TIP3 465 4.922 3.975 7.224 1.00 0.00 SOLV -ATOM 1412 H1 TIP3 465 5.666 4.561 7.084 1.00 0.00 SOLV -ATOM 1413 H2 TIP3 465 4.228 4.543 7.557 1.00 0.00 SOLV -ATOM 1414 OH2 TIP3 466 1.285 -1.832 9.249 1.00 0.00 SOLV -ATOM 1415 H1 TIP3 466 1.007 -2.560 9.806 1.00 0.00 SOLV -ATOM 1416 H2 TIP3 466 2.212 -1.713 9.455 1.00 0.00 SOLV -ATOM 1417 OH2 TIP3 467 -5.490 0.607 5.470 1.00 0.00 SOLV -ATOM 1418 H1 TIP3 467 -5.252 -0.141 4.923 1.00 0.00 SOLV -ATOM 1419 H2 TIP3 467 -5.759 0.219 6.302 1.00 0.00 SOLV -ATOM 1420 OH2 TIP3 468 -6.553 0.178 7.926 1.00 0.00 SOLV -ATOM 1421 H1 TIP3 468 -6.407 -0.342 8.716 1.00 0.00 SOLV -ATOM 1422 H2 TIP3 468 -6.556 1.084 8.232 1.00 0.00 SOLV -ATOM 1423 OH2 TIP3 469 -10.100 -2.570 8.436 1.00 0.00 SOLV -ATOM 1424 H1 TIP3 469 -10.786 -2.218 9.003 1.00 0.00 SOLV -ATOM 1425 H2 TIP3 469 -9.578 -1.807 8.190 1.00 0.00 SOLV -ATOM 1426 OH2 TIP3 470 -1.484 -10.256 9.813 1.00 0.00 SOLV -ATOM 1427 H1 TIP3 470 -1.264 -9.784 9.009 1.00 0.00 SOLV -ATOM 1428 H2 TIP3 470 -0.926 -9.861 10.483 1.00 0.00 SOLV -ATOM 1429 OH2 TIP3 471 -3.816 1.875 8.675 1.00 0.00 SOLV -ATOM 1430 H1 TIP3 471 -4.632 2.372 8.728 1.00 0.00 SOLV -ATOM 1431 H2 TIP3 471 -3.286 2.350 8.035 1.00 0.00 SOLV -ATOM 1432 OH2 TIP3 472 -4.284 -8.528 10.647 1.00 0.00 SOLV -ATOM 1433 H1 TIP3 472 -3.472 -8.023 10.694 1.00 0.00 SOLV -ATOM 1434 H2 TIP3 472 -4.529 -8.673 11.561 1.00 0.00 SOLV -ATOM 1435 OH2 TIP3 473 -3.401 -11.446 11.586 1.00 0.00 SOLV -ATOM 1436 H1 TIP3 473 -3.747 -10.829 12.230 1.00 0.00 SOLV -ATOM 1437 H2 TIP3 473 -2.742 -10.946 11.104 1.00 0.00 SOLV -ATOM 1438 OH2 TIP3 474 -6.477 2.919 8.657 1.00 0.00 SOLV -ATOM 1439 H1 TIP3 474 -6.317 3.718 8.156 1.00 0.00 SOLV -ATOM 1440 H2 TIP3 474 -6.675 3.225 9.542 1.00 0.00 SOLV -ATOM 1441 OH2 TIP3 475 -7.743 -10.383 8.273 1.00 0.00 SOLV -ATOM 1442 H1 TIP3 475 -7.826 -9.495 8.619 1.00 0.00 SOLV -ATOM 1443 H2 TIP3 475 -6.853 -10.649 8.504 1.00 0.00 SOLV -ATOM 1444 OH2 TIP3 476 -9.484 0.044 7.333 1.00 0.00 SOLV -ATOM 1445 H1 TIP3 476 -8.892 0.743 7.609 1.00 0.00 SOLV -ATOM 1446 H2 TIP3 476 -9.025 -0.389 6.614 1.00 0.00 SOLV -ATOM 1447 OH2 TIP3 477 -11.169 -7.292 6.449 1.00 0.00 SOLV -ATOM 1448 H1 TIP3 477 -11.213 -6.353 6.628 1.00 0.00 SOLV -ATOM 1449 H2 TIP3 477 -12.056 -7.527 6.179 1.00 0.00 SOLV -ATOM 1450 OH2 TIP3 478 -11.430 1.430 11.283 1.00 0.00 SOLV -ATOM 1451 H1 TIP3 478 -12.262 1.903 11.310 1.00 0.00 SOLV -ATOM 1452 H2 TIP3 478 -10.884 1.940 10.684 1.00 0.00 SOLV -ATOM 1453 OH2 TIP3 479 -3.452 2.470 5.608 1.00 0.00 SOLV -ATOM 1454 H1 TIP3 479 -4.096 1.839 5.930 1.00 0.00 SOLV -ATOM 1455 H2 TIP3 479 -2.690 1.939 5.377 1.00 0.00 SOLV -ATOM 1456 OH2 TIP3 480 1.152 2.287 5.842 1.00 0.00 SOLV -ATOM 1457 H1 TIP3 480 1.435 1.493 6.295 1.00 0.00 SOLV -ATOM 1458 H2 TIP3 480 1.892 2.520 5.281 1.00 0.00 SOLV -ATOM 1459 OH2 TIP3 481 -7.893 -1.803 5.700 1.00 0.00 SOLV -ATOM 1460 H1 TIP3 481 -7.829 -2.597 6.230 1.00 0.00 SOLV -ATOM 1461 H2 TIP3 481 -7.240 -1.922 5.010 1.00 0.00 SOLV -ATOM 1462 OH2 TIP3 482 -2.541 -0.756 5.435 1.00 0.00 SOLV -ATOM 1463 H1 TIP3 482 -2.810 -0.576 6.336 1.00 0.00 SOLV -ATOM 1464 H2 TIP3 482 -2.747 -1.681 5.304 1.00 0.00 SOLV -ATOM 1465 OH2 TIP3 483 -6.744 -3.831 8.005 1.00 0.00 SOLV -ATOM 1466 H1 TIP3 483 -7.204 -4.315 8.691 1.00 0.00 SOLV -ATOM 1467 H2 TIP3 483 -6.489 -4.499 7.369 1.00 0.00 SOLV -ATOM 1468 OH2 TIP3 484 -5.673 -5.587 6.268 1.00 0.00 SOLV -ATOM 1469 H1 TIP3 484 -5.853 -5.742 5.340 1.00 0.00 SOLV -ATOM 1470 H2 TIP3 484 -4.723 -5.480 6.312 1.00 0.00 SOLV -ATOM 1471 OH2 TIP3 485 3.717 -3.233 5.713 1.00 0.00 SOLV -ATOM 1472 H1 TIP3 485 3.443 -3.657 4.900 1.00 0.00 SOLV -ATOM 1473 H2 TIP3 485 3.756 -2.302 5.497 1.00 0.00 SOLV -ATOM 1474 OH2 TIP3 486 -5.776 5.103 7.269 1.00 0.00 SOLV -ATOM 1475 H1 TIP3 486 -4.843 5.261 7.413 1.00 0.00 SOLV -ATOM 1476 H2 TIP3 486 -6.040 5.778 6.644 1.00 0.00 SOLV -ATOM 1477 OH2 TIP3 487 -12.207 -0.261 6.752 1.00 0.00 SOLV -ATOM 1478 H1 TIP3 487 -11.293 -0.182 7.025 1.00 0.00 SOLV -ATOM 1479 H2 TIP3 487 -12.200 -0.948 6.085 1.00 0.00 SOLV -ATOM 1480 OH2 TIP3 488 4.175 -2.364 9.689 1.00 0.00 SOLV -ATOM 1481 H1 TIP3 488 5.025 -1.943 9.816 1.00 0.00 SOLV -ATOM 1482 H2 TIP3 488 4.181 -3.104 10.296 1.00 0.00 SOLV -ATOM 1483 OH2 TIP3 489 4.570 -4.310 11.512 1.00 0.00 SOLV -ATOM 1484 H1 TIP3 489 3.843 -4.790 11.910 1.00 0.00 SOLV -ATOM 1485 H2 TIP3 489 5.151 -4.105 12.244 1.00 0.00 SOLV -ATOM 1486 OH2 TIP3 490 4.838 -4.410 7.903 1.00 0.00 SOLV -ATOM 1487 H1 TIP3 490 4.316 -4.053 7.184 1.00 0.00 SOLV -ATOM 1488 H2 TIP3 490 4.805 -3.735 8.581 1.00 0.00 SOLV -ATOM 1489 OH2 TIP3 491 3.187 -7.170 6.454 1.00 0.00 SOLV -ATOM 1490 H1 TIP3 491 3.283 -6.503 5.774 1.00 0.00 SOLV -ATOM 1491 H2 TIP3 491 3.047 -7.985 5.972 1.00 0.00 SOLV -ATOM 1492 OH2 TIP3 492 2.356 -5.790 12.075 1.00 0.00 SOLV -ATOM 1493 H1 TIP3 492 2.206 -6.735 12.055 1.00 0.00 SOLV -ATOM 1494 H2 TIP3 492 2.003 -5.509 12.919 1.00 0.00 SOLV -ATOM 1495 OH2 TIP3 493 2.434 -9.762 5.571 1.00 0.00 SOLV -ATOM 1496 H1 TIP3 493 3.045 -10.133 6.208 1.00 0.00 SOLV -ATOM 1497 H2 TIP3 493 1.598 -10.183 5.767 1.00 0.00 SOLV -ATOM 1498 OH2 TIP3 494 2.067 -8.207 10.537 1.00 0.00 SOLV -ATOM 1499 H1 TIP3 494 2.347 -9.114 10.662 1.00 0.00 SOLV -ATOM 1500 H2 TIP3 494 2.826 -7.773 10.148 1.00 0.00 SOLV -ATOM 1501 OH2 TIP3 495 2.680 -10.944 10.586 1.00 0.00 SOLV -ATOM 1502 H1 TIP3 495 2.863 -11.393 11.411 1.00 0.00 SOLV -ATOM 1503 H2 TIP3 495 2.081 -11.529 10.122 1.00 0.00 SOLV -ATOM 1504 OH2 TIP3 496 4.547 -10.876 7.114 1.00 0.00 SOLV -ATOM 1505 H1 TIP3 496 4.959 -11.598 6.638 1.00 0.00 SOLV -ATOM 1506 H2 TIP3 496 5.229 -10.207 7.172 1.00 0.00 SOLV -ATOM 1507 OH2 TIP3 497 -13.172 -10.872 10.241 1.00 0.00 SOLV -ATOM 1508 H1 TIP3 497 -14.097 -10.663 10.111 1.00 0.00 SOLV -ATOM 1509 H2 TIP3 497 -12.718 -10.388 9.551 1.00 0.00 SOLV -ATOM 1510 OH2 TIP3 498 1.599 4.113 12.186 1.00 0.00 SOLV -ATOM 1511 H1 TIP3 498 2.251 3.765 11.578 1.00 0.00 SOLV -ATOM 1512 H2 TIP3 498 2.109 4.601 12.832 1.00 0.00 SOLV -ATOM 1513 OH2 TIP3 499 3.811 -12.014 13.040 1.00 0.00 SOLV -ATOM 1514 H1 TIP3 499 4.423 -12.529 12.513 1.00 0.00 SOLV -ATOM 1515 H2 TIP3 499 4.193 -11.137 13.063 1.00 0.00 SOLV -ATOM 1516 OH2 TIP3 500 -10.732 -12.627 12.416 1.00 0.00 SOLV -ATOM 1517 H1 TIP3 500 -11.509 -12.861 11.908 1.00 0.00 SOLV -ATOM 1518 H2 TIP3 500 -10.202 -13.423 12.425 1.00 0.00 SOLV -ATOM 1519 OH2 TIP3 501 -11.896 -12.829 8.219 1.00 0.00 SOLV -ATOM 1520 H1 TIP3 501 -11.457 -12.218 7.628 1.00 0.00 SOLV -ATOM 1521 H2 TIP3 501 -12.529 -12.290 8.693 1.00 0.00 SOLV -ATOM 1522 OH2 TIP3 502 -6.153 -12.700 12.229 1.00 0.00 SOLV -ATOM 1523 H1 TIP3 502 -5.278 -12.312 12.200 1.00 0.00 SOLV -ATOM 1524 H2 TIP3 502 -6.289 -12.915 13.152 1.00 0.00 SOLV -ATOM 1525 OH2 TIP3 503 0.757 -12.644 9.571 1.00 0.00 SOLV -ATOM 1526 H1 TIP3 503 0.055 -12.029 9.361 1.00 0.00 SOLV -ATOM 1527 H2 TIP3 503 0.313 -13.482 9.702 1.00 0.00 SOLV -ATOM 1528 OH2 TIP3 504 -11.995 3.119 9.117 1.00 0.00 SOLV -ATOM 1529 H1 TIP3 504 -12.680 3.081 8.449 1.00 0.00 SOLV -ATOM 1530 H2 TIP3 504 -11.991 4.032 9.405 1.00 0.00 SOLV -ATOM 1531 OH2 TIP3 505 -10.035 -10.913 6.662 1.00 0.00 SOLV -ATOM 1532 H1 TIP3 505 -9.543 -11.543 6.134 1.00 0.00 SOLV -ATOM 1533 H2 TIP3 505 -9.411 -10.617 7.325 1.00 0.00 SOLV -ATOM 1534 OH2 TIP3 506 -5.009 -10.620 9.119 1.00 0.00 SOLV -ATOM 1535 H1 TIP3 506 -4.831 -11.266 9.802 1.00 0.00 SOLV -ATOM 1536 H2 TIP3 506 -5.062 -9.786 9.586 1.00 0.00 SOLV -ATOM 1537 OH2 TIP3 507 -3.130 4.329 7.515 1.00 0.00 SOLV -ATOM 1538 H1 TIP3 507 -2.264 4.696 7.336 1.00 0.00 SOLV -ATOM 1539 H2 TIP3 507 -3.377 3.890 6.701 1.00 0.00 SOLV -ATOM 1540 OH2 TIP3 508 3.579 3.892 10.194 1.00 0.00 SOLV -ATOM 1541 H1 TIP3 508 3.384 3.144 9.629 1.00 0.00 SOLV -ATOM 1542 H2 TIP3 508 3.540 4.650 9.610 1.00 0.00 SOLV -ATOM 1543 OH2 TIP3 509 -10.177 4.039 6.142 1.00 0.00 SOLV -ATOM 1544 H1 TIP3 509 -10.444 4.326 7.015 1.00 0.00 SOLV -ATOM 1545 H2 TIP3 509 -9.405 3.493 6.294 1.00 0.00 SOLV -ATOM 1546 OH2 TIP3 510 6.037 -6.491 11.314 1.00 0.00 SOLV -ATOM 1547 H1 TIP3 510 5.590 -5.645 11.296 1.00 0.00 SOLV -ATOM 1548 H2 TIP3 510 5.476 -7.071 10.799 1.00 0.00 SOLV -ATOM 1549 OH2 TIP3 511 6.748 -4.329 13.440 1.00 0.00 SOLV -ATOM 1550 H1 TIP3 511 6.961 -5.099 13.967 1.00 0.00 SOLV -ATOM 1551 H2 TIP3 511 7.486 -4.239 12.837 1.00 0.00 SOLV -ATOM 1552 OH2 TIP3 512 6.728 -1.059 9.730 1.00 0.00 SOLV -ATOM 1553 H1 TIP3 512 6.456 -0.830 8.841 1.00 0.00 SOLV -ATOM 1554 H2 TIP3 512 6.774 -0.221 10.190 1.00 0.00 SOLV -ATOM 1555 OH2 TIP3 513 10.975 -3.387 12.661 1.00 0.00 SOLV -ATOM 1556 H1 TIP3 513 10.644 -3.757 11.842 1.00 0.00 SOLV -ATOM 1557 H2 TIP3 513 11.563 -4.057 13.008 1.00 0.00 SOLV -ATOM 1558 OH2 TIP3 514 9.965 -4.317 10.250 1.00 0.00 SOLV -ATOM 1559 H1 TIP3 514 9.673 -3.549 9.759 1.00 0.00 SOLV -ATOM 1560 H2 TIP3 514 9.290 -4.976 10.087 1.00 0.00 SOLV -ATOM 1561 OH2 TIP3 515 9.052 3.627 12.094 1.00 0.00 SOLV -ATOM 1562 H1 TIP3 515 9.204 3.279 12.973 1.00 0.00 SOLV -ATOM 1563 H2 TIP3 515 8.201 3.271 11.839 1.00 0.00 SOLV -ATOM 1564 OH2 TIP3 516 11.014 -6.974 12.111 1.00 0.00 SOLV -ATOM 1565 H1 TIP3 516 10.121 -7.315 12.052 1.00 0.00 SOLV -ATOM 1566 H2 TIP3 516 11.464 -7.351 11.355 1.00 0.00 SOLV -ATOM 1567 OH2 TIP3 517 12.133 -9.501 5.864 1.00 0.00 SOLV -ATOM 1568 H1 TIP3 517 11.702 -9.946 6.594 1.00 0.00 SOLV -ATOM 1569 H2 TIP3 517 11.414 -9.129 5.352 1.00 0.00 SOLV -ATOM 1570 OH2 TIP3 518 5.375 -9.759 12.916 1.00 0.00 SOLV -ATOM 1571 H1 TIP3 518 6.006 -9.787 13.636 1.00 0.00 SOLV -ATOM 1572 H2 TIP3 518 5.824 -10.184 12.186 1.00 0.00 SOLV -ATOM 1573 OH2 TIP3 519 6.649 -9.012 8.340 1.00 0.00 SOLV -ATOM 1574 H1 TIP3 519 7.123 -8.421 7.755 1.00 0.00 SOLV -ATOM 1575 H2 TIP3 519 5.932 -8.482 8.687 1.00 0.00 SOLV -ATOM 1576 OH2 TIP3 520 8.424 -7.918 12.024 1.00 0.00 SOLV -ATOM 1577 H1 TIP3 520 7.534 -7.818 11.684 1.00 0.00 SOLV -ATOM 1578 H2 TIP3 520 8.720 -8.759 11.678 1.00 0.00 SOLV -ATOM 1579 OH2 TIP3 521 12.077 -7.917 9.680 1.00 0.00 SOLV -ATOM 1580 H1 TIP3 521 13.008 -7.788 9.859 1.00 0.00 SOLV -ATOM 1581 H2 TIP3 521 11.862 -7.248 9.031 1.00 0.00 SOLV -ATOM 1582 OH2 TIP3 522 10.751 -6.723 7.247 1.00 0.00 SOLV -ATOM 1583 H1 TIP3 522 10.208 -7.103 6.556 1.00 0.00 SOLV -ATOM 1584 H2 TIP3 522 11.584 -6.529 6.818 1.00 0.00 SOLV -ATOM 1585 OH2 TIP3 523 9.917 -10.622 11.503 1.00 0.00 SOLV -ATOM 1586 H1 TIP3 523 9.600 -11.525 11.467 1.00 0.00 SOLV -ATOM 1587 H2 TIP3 523 10.699 -10.621 10.950 1.00 0.00 SOLV -ATOM 1588 OH2 TIP3 524 11.586 0.655 12.357 1.00 0.00 SOLV -ATOM 1589 H1 TIP3 524 12.113 1.429 12.157 1.00 0.00 SOLV -ATOM 1590 H2 TIP3 524 10.706 0.880 12.055 1.00 0.00 SOLV -ATOM 1591 OH2 TIP3 525 7.341 -4.482 6.944 1.00 0.00 SOLV -ATOM 1592 H1 TIP3 525 7.957 -3.856 7.323 1.00 0.00 SOLV -ATOM 1593 H2 TIP3 525 6.479 -4.166 7.216 1.00 0.00 SOLV -ATOM 1594 OH2 TIP3 526 13.013 -1.682 11.933 1.00 0.00 SOLV -ATOM 1595 H1 TIP3 526 12.772 -0.756 11.975 1.00 0.00 SOLV -ATOM 1596 H2 TIP3 526 12.272 -2.141 12.329 1.00 0.00 SOLV -ATOM 1597 OH2 TIP3 527 11.696 3.340 11.478 1.00 0.00 SOLV -ATOM 1598 H1 TIP3 527 10.746 3.446 11.530 1.00 0.00 SOLV -ATOM 1599 H2 TIP3 527 12.048 4.161 11.823 1.00 0.00 SOLV -ATOM 1600 OH2 TIP3 528 13.366 0.607 5.470 1.00 0.00 SOLV -ATOM 1601 H1 TIP3 528 13.604 -0.141 4.923 1.00 0.00 SOLV -ATOM 1602 H2 TIP3 528 13.097 0.219 6.302 1.00 0.00 SOLV -ATOM 1603 OH2 TIP3 529 12.303 0.178 7.926 1.00 0.00 SOLV -ATOM 1604 H1 TIP3 529 12.449 -0.342 8.716 1.00 0.00 SOLV -ATOM 1605 H2 TIP3 529 12.300 1.084 8.232 1.00 0.00 SOLV -ATOM 1606 OH2 TIP3 530 8.756 -2.570 8.436 1.00 0.00 SOLV -ATOM 1607 H1 TIP3 530 8.070 -2.218 9.003 1.00 0.00 SOLV -ATOM 1608 H2 TIP3 530 9.278 -1.807 8.190 1.00 0.00 SOLV -ATOM 1609 OH2 TIP3 531 12.379 2.919 8.657 1.00 0.00 SOLV -ATOM 1610 H1 TIP3 531 12.539 3.718 8.156 1.00 0.00 SOLV -ATOM 1611 H2 TIP3 531 12.181 3.225 9.542 1.00 0.00 SOLV -ATOM 1612 OH2 TIP3 532 11.113 -10.383 8.273 1.00 0.00 SOLV -ATOM 1613 H1 TIP3 532 11.030 -9.495 8.619 1.00 0.00 SOLV -ATOM 1614 H2 TIP3 532 12.003 -10.649 8.504 1.00 0.00 SOLV -ATOM 1615 OH2 TIP3 533 9.372 0.044 7.333 1.00 0.00 SOLV -ATOM 1616 H1 TIP3 533 9.964 0.743 7.609 1.00 0.00 SOLV -ATOM 1617 H2 TIP3 533 9.831 -0.389 6.614 1.00 0.00 SOLV -ATOM 1618 OH2 TIP3 534 7.687 -7.292 6.449 1.00 0.00 SOLV -ATOM 1619 H1 TIP3 534 7.643 -6.353 6.628 1.00 0.00 SOLV -ATOM 1620 H2 TIP3 534 6.800 -7.527 6.179 1.00 0.00 SOLV -ATOM 1621 OH2 TIP3 535 7.426 1.430 11.283 1.00 0.00 SOLV -ATOM 1622 H1 TIP3 535 6.594 1.903 11.310 1.00 0.00 SOLV -ATOM 1623 H2 TIP3 535 7.972 1.940 10.684 1.00 0.00 SOLV -ATOM 1624 OH2 TIP3 536 10.963 -1.803 5.700 1.00 0.00 SOLV -ATOM 1625 H1 TIP3 536 11.027 -2.597 6.230 1.00 0.00 SOLV -ATOM 1626 H2 TIP3 536 11.616 -1.922 5.010 1.00 0.00 SOLV -ATOM 1627 OH2 TIP3 537 12.112 -3.831 8.005 1.00 0.00 SOLV -ATOM 1628 H1 TIP3 537 11.652 -4.315 8.691 1.00 0.00 SOLV -ATOM 1629 H2 TIP3 537 12.367 -4.499 7.369 1.00 0.00 SOLV -ATOM 1630 OH2 TIP3 538 13.080 5.103 7.269 1.00 0.00 SOLV -ATOM 1631 H1 TIP3 538 14.013 5.261 7.413 1.00 0.00 SOLV -ATOM 1632 H2 TIP3 538 12.816 5.778 6.644 1.00 0.00 SOLV -ATOM 1633 OH2 TIP3 539 6.649 -0.261 6.752 1.00 0.00 SOLV -ATOM 1634 H1 TIP3 539 7.563 -0.182 7.025 1.00 0.00 SOLV -ATOM 1635 H2 TIP3 539 6.656 -0.948 6.085 1.00 0.00 SOLV -ATOM 1636 OH2 TIP3 540 5.298 5.132 11.829 1.00 0.00 SOLV -ATOM 1637 H1 TIP3 540 4.651 4.670 11.296 1.00 0.00 SOLV -ATOM 1638 H2 TIP3 540 5.652 4.461 12.412 1.00 0.00 SOLV -ATOM 1639 OH2 TIP3 541 5.684 -10.872 10.241 1.00 0.00 SOLV -ATOM 1640 H1 TIP3 541 4.759 -10.663 10.111 1.00 0.00 SOLV -ATOM 1641 H2 TIP3 541 6.138 -10.388 9.551 1.00 0.00 SOLV -ATOM 1642 OH2 TIP3 542 8.124 -12.627 12.416 1.00 0.00 SOLV -ATOM 1643 H1 TIP3 542 7.347 -12.861 11.908 1.00 0.00 SOLV -ATOM 1644 H2 TIP3 542 8.654 -13.423 12.425 1.00 0.00 SOLV -ATOM 1645 OH2 TIP3 543 6.960 -12.829 8.219 1.00 0.00 SOLV -ATOM 1646 H1 TIP3 543 7.399 -12.218 7.628 1.00 0.00 SOLV -ATOM 1647 H2 TIP3 543 6.327 -12.290 8.693 1.00 0.00 SOLV -ATOM 1648 OH2 TIP3 544 12.703 -12.700 12.229 1.00 0.00 SOLV -ATOM 1649 H1 TIP3 544 13.578 -12.312 12.200 1.00 0.00 SOLV -ATOM 1650 H2 TIP3 544 12.567 -12.915 13.152 1.00 0.00 SOLV -ATOM 1651 OH2 TIP3 545 6.861 3.119 9.117 1.00 0.00 SOLV -ATOM 1652 H1 TIP3 545 6.176 3.081 8.449 1.00 0.00 SOLV -ATOM 1653 H2 TIP3 545 6.865 4.032 9.405 1.00 0.00 SOLV -ATOM 1654 OH2 TIP3 546 8.821 -10.913 6.662 1.00 0.00 SOLV -ATOM 1655 H1 TIP3 546 9.313 -11.543 6.134 1.00 0.00 SOLV -ATOM 1656 H2 TIP3 546 9.445 -10.617 7.325 1.00 0.00 SOLV -ATOM 1657 OH2 TIP3 547 8.679 4.039 6.142 1.00 0.00 SOLV -ATOM 1658 H1 TIP3 547 8.412 4.326 7.015 1.00 0.00 SOLV -ATOM 1659 H2 TIP3 547 9.451 3.493 6.294 1.00 0.00 SOLV -ATOM 1660 OH2 TIP3 548 -12.819 12.365 11.314 1.00 0.00 SOLV -ATOM 1661 H1 TIP3 548 -13.266 13.211 11.296 1.00 0.00 SOLV -ATOM 1662 H2 TIP3 548 -13.380 11.785 10.799 1.00 0.00 SOLV -ATOM 1663 OH2 TIP3 549 -0.313 9.699 12.200 1.00 0.00 SOLV -ATOM 1664 H1 TIP3 549 0.333 9.370 12.825 1.00 0.00 SOLV -ATOM 1665 H2 TIP3 549 0.197 10.217 11.577 1.00 0.00 SOLV -ATOM 1666 OH2 TIP3 550 -2.879 13.087 6.865 1.00 0.00 SOLV -ATOM 1667 H1 TIP3 550 -2.178 13.110 7.516 1.00 0.00 SOLV -ATOM 1668 H2 TIP3 550 -2.576 12.459 6.209 1.00 0.00 SOLV -ATOM 1669 OH2 TIP3 551 3.043 5.751 8.276 1.00 0.00 SOLV -ATOM 1670 H1 TIP3 551 2.143 5.890 8.571 1.00 0.00 SOLV -ATOM 1671 H2 TIP3 551 3.295 6.583 7.874 1.00 0.00 SOLV -ATOM 1672 OH2 TIP3 552 -3.606 8.910 6.763 1.00 0.00 SOLV -ATOM 1673 H1 TIP3 552 -3.859 8.929 7.686 1.00 0.00 SOLV -ATOM 1674 H2 TIP3 552 -3.862 8.038 6.462 1.00 0.00 SOLV -ATOM 1675 OH2 TIP3 553 -7.842 11.882 12.111 1.00 0.00 SOLV -ATOM 1676 H1 TIP3 553 -8.735 11.541 12.052 1.00 0.00 SOLV -ATOM 1677 H2 TIP3 553 -7.392 11.505 11.355 1.00 0.00 SOLV -ATOM 1678 OH2 TIP3 554 -2.307 12.298 10.928 1.00 0.00 SOLV -ATOM 1679 H1 TIP3 554 -2.716 13.113 10.636 1.00 0.00 SOLV -ATOM 1680 H2 TIP3 554 -1.586 12.158 10.313 1.00 0.00 SOLV -ATOM 1681 OH2 TIP3 555 -6.723 9.355 5.864 1.00 0.00 SOLV -ATOM 1682 H1 TIP3 555 -7.154 8.910 6.594 1.00 0.00 SOLV -ATOM 1683 H2 TIP3 555 -7.442 9.727 5.352 1.00 0.00 SOLV -ATOM 1684 OH2 TIP3 556 -13.481 9.097 12.916 1.00 0.00 SOLV -ATOM 1685 H1 TIP3 556 -12.850 9.069 13.636 1.00 0.00 SOLV -ATOM 1686 H2 TIP3 556 -13.032 8.672 12.186 1.00 0.00 SOLV -ATOM 1687 OH2 TIP3 557 -12.207 9.844 8.340 1.00 0.00 SOLV -ATOM 1688 H1 TIP3 557 -11.733 10.435 7.755 1.00 0.00 SOLV -ATOM 1689 H2 TIP3 557 -12.924 10.374 8.687 1.00 0.00 SOLV -ATOM 1690 OH2 TIP3 558 -10.432 10.938 12.024 1.00 0.00 SOLV -ATOM 1691 H1 TIP3 558 -11.322 11.038 11.684 1.00 0.00 SOLV -ATOM 1692 H2 TIP3 558 -10.136 10.097 11.678 1.00 0.00 SOLV -ATOM 1693 OH2 TIP3 559 -6.779 10.939 9.680 1.00 0.00 SOLV -ATOM 1694 H1 TIP3 559 -5.848 11.068 9.859 1.00 0.00 SOLV -ATOM 1695 H2 TIP3 559 -6.994 11.608 9.031 1.00 0.00 SOLV -ATOM 1696 OH2 TIP3 560 -8.105 12.133 7.247 1.00 0.00 SOLV -ATOM 1697 H1 TIP3 560 -8.648 11.753 6.556 1.00 0.00 SOLV -ATOM 1698 H2 TIP3 560 -7.272 12.327 6.818 1.00 0.00 SOLV -ATOM 1699 OH2 TIP3 561 -8.939 8.234 11.503 1.00 0.00 SOLV -ATOM 1700 H1 TIP3 561 -9.256 7.331 11.467 1.00 0.00 SOLV -ATOM 1701 H2 TIP3 561 -8.157 8.235 10.950 1.00 0.00 SOLV -ATOM 1702 OH2 TIP3 562 -0.872 9.512 7.382 1.00 0.00 SOLV -ATOM 1703 H1 TIP3 562 -1.811 9.624 7.231 1.00 0.00 SOLV -ATOM 1704 H2 TIP3 562 -0.575 10.369 7.689 1.00 0.00 SOLV -ATOM 1705 OH2 TIP3 563 -0.154 11.380 9.043 1.00 0.00 SOLV -ATOM 1706 H1 TIP3 563 0.738 11.242 9.362 1.00 0.00 SOLV -ATOM 1707 H2 TIP3 563 -0.098 12.170 8.506 1.00 0.00 SOLV -ATOM 1708 OH2 TIP3 564 4.731 11.589 8.737 1.00 0.00 SOLV -ATOM 1709 H1 TIP3 564 4.177 11.193 8.065 1.00 0.00 SOLV -ATOM 1710 H2 TIP3 564 4.831 12.499 8.460 1.00 0.00 SOLV -ATOM 1711 OH2 TIP3 565 -1.484 8.600 9.813 1.00 0.00 SOLV -ATOM 1712 H1 TIP3 565 -1.264 9.072 9.009 1.00 0.00 SOLV -ATOM 1713 H2 TIP3 565 -0.926 8.995 10.483 1.00 0.00 SOLV -ATOM 1714 OH2 TIP3 566 -4.284 10.328 10.647 1.00 0.00 SOLV -ATOM 1715 H1 TIP3 566 -3.472 10.833 10.694 1.00 0.00 SOLV -ATOM 1716 H2 TIP3 566 -4.529 10.183 11.561 1.00 0.00 SOLV -ATOM 1717 OH2 TIP3 567 -3.401 7.410 11.586 1.00 0.00 SOLV -ATOM 1718 H1 TIP3 567 -3.747 8.027 12.230 1.00 0.00 SOLV -ATOM 1719 H2 TIP3 567 -2.742 7.910 11.104 1.00 0.00 SOLV -ATOM 1720 OH2 TIP3 568 -7.743 8.473 8.273 1.00 0.00 SOLV -ATOM 1721 H1 TIP3 568 -7.826 9.361 8.619 1.00 0.00 SOLV -ATOM 1722 H2 TIP3 568 -6.853 8.207 8.504 1.00 0.00 SOLV -ATOM 1723 OH2 TIP3 569 -11.169 11.564 6.449 1.00 0.00 SOLV -ATOM 1724 H1 TIP3 569 -11.213 12.503 6.628 1.00 0.00 SOLV -ATOM 1725 H2 TIP3 569 -12.056 11.329 6.179 1.00 0.00 SOLV -ATOM 1726 OH2 TIP3 570 -5.673 13.269 6.268 1.00 0.00 SOLV -ATOM 1727 H1 TIP3 570 -5.853 13.114 5.340 1.00 0.00 SOLV -ATOM 1728 H2 TIP3 570 -4.723 13.376 6.312 1.00 0.00 SOLV -ATOM 1729 OH2 TIP3 571 3.187 11.686 6.454 1.00 0.00 SOLV -ATOM 1730 H1 TIP3 571 3.283 12.353 5.774 1.00 0.00 SOLV -ATOM 1731 H2 TIP3 571 3.047 10.871 5.972 1.00 0.00 SOLV -ATOM 1732 OH2 TIP3 572 2.356 13.066 12.075 1.00 0.00 SOLV -ATOM 1733 H1 TIP3 572 2.206 12.121 12.055 1.00 0.00 SOLV -ATOM 1734 H2 TIP3 572 2.003 13.347 12.919 1.00 0.00 SOLV -ATOM 1735 OH2 TIP3 573 2.434 9.094 5.571 1.00 0.00 SOLV -ATOM 1736 H1 TIP3 573 3.045 8.723 6.208 1.00 0.00 SOLV -ATOM 1737 H2 TIP3 573 1.598 8.673 5.767 1.00 0.00 SOLV -ATOM 1738 OH2 TIP3 574 2.067 10.649 10.537 1.00 0.00 SOLV -ATOM 1739 H1 TIP3 574 2.347 9.742 10.662 1.00 0.00 SOLV -ATOM 1740 H2 TIP3 574 2.826 11.083 10.148 1.00 0.00 SOLV -ATOM 1741 OH2 TIP3 575 2.680 7.912 10.586 1.00 0.00 SOLV -ATOM 1742 H1 TIP3 575 2.863 7.463 11.411 1.00 0.00 SOLV -ATOM 1743 H2 TIP3 575 2.081 7.327 10.122 1.00 0.00 SOLV -ATOM 1744 OH2 TIP3 576 4.547 7.980 7.114 1.00 0.00 SOLV -ATOM 1745 H1 TIP3 576 4.959 7.258 6.638 1.00 0.00 SOLV -ATOM 1746 H2 TIP3 576 5.229 8.649 7.172 1.00 0.00 SOLV -ATOM 1747 OH2 TIP3 577 -13.172 7.984 10.241 1.00 0.00 SOLV -ATOM 1748 H1 TIP3 577 -14.097 8.193 10.111 1.00 0.00 SOLV -ATOM 1749 H2 TIP3 577 -12.718 8.468 9.551 1.00 0.00 SOLV -ATOM 1750 OH2 TIP3 578 3.811 6.842 13.040 1.00 0.00 SOLV -ATOM 1751 H1 TIP3 578 4.423 6.327 12.513 1.00 0.00 SOLV -ATOM 1752 H2 TIP3 578 4.193 7.719 13.063 1.00 0.00 SOLV -ATOM 1753 OH2 TIP3 579 -10.732 6.229 12.416 1.00 0.00 SOLV -ATOM 1754 H1 TIP3 579 -11.509 5.995 11.908 1.00 0.00 SOLV -ATOM 1755 H2 TIP3 579 -10.202 5.433 12.425 1.00 0.00 SOLV -ATOM 1756 OH2 TIP3 580 -11.896 6.027 8.219 1.00 0.00 SOLV -ATOM 1757 H1 TIP3 580 -11.457 6.638 7.628 1.00 0.00 SOLV -ATOM 1758 H2 TIP3 580 -12.529 6.566 8.693 1.00 0.00 SOLV -ATOM 1759 OH2 TIP3 581 -6.153 6.156 12.229 1.00 0.00 SOLV -ATOM 1760 H1 TIP3 581 -5.278 6.544 12.200 1.00 0.00 SOLV -ATOM 1761 H2 TIP3 581 -6.289 5.941 13.152 1.00 0.00 SOLV -ATOM 1762 OH2 TIP3 582 0.757 6.212 9.571 1.00 0.00 SOLV -ATOM 1763 H1 TIP3 582 0.055 6.827 9.361 1.00 0.00 SOLV -ATOM 1764 H2 TIP3 582 0.313 5.374 9.702 1.00 0.00 SOLV -ATOM 1765 OH2 TIP3 583 -10.035 7.943 6.662 1.00 0.00 SOLV -ATOM 1766 H1 TIP3 583 -9.543 7.313 6.134 1.00 0.00 SOLV -ATOM 1767 H2 TIP3 583 -9.411 8.239 7.325 1.00 0.00 SOLV -ATOM 1768 OH2 TIP3 584 -5.009 8.236 9.119 1.00 0.00 SOLV -ATOM 1769 H1 TIP3 584 -4.831 7.590 9.802 1.00 0.00 SOLV -ATOM 1770 H2 TIP3 584 -5.062 9.070 9.586 1.00 0.00 SOLV -ATOM 1771 OH2 TIP3 585 6.037 12.365 11.314 1.00 0.00 SOLV -ATOM 1772 H1 TIP3 585 5.590 13.211 11.296 1.00 0.00 SOLV -ATOM 1773 H2 TIP3 585 5.476 11.785 10.799 1.00 0.00 SOLV -ATOM 1774 OH2 TIP3 586 11.014 11.882 12.111 1.00 0.00 SOLV -ATOM 1775 H1 TIP3 586 10.121 11.541 12.052 1.00 0.00 SOLV -ATOM 1776 H2 TIP3 586 11.464 11.505 11.355 1.00 0.00 SOLV -ATOM 1777 OH2 TIP3 587 12.133 9.355 5.864 1.00 0.00 SOLV -ATOM 1778 H1 TIP3 587 11.702 8.910 6.594 1.00 0.00 SOLV -ATOM 1779 H2 TIP3 587 11.414 9.727 5.352 1.00 0.00 SOLV -ATOM 1780 OH2 TIP3 588 5.375 9.097 12.916 1.00 0.00 SOLV -ATOM 1781 H1 TIP3 588 6.006 9.069 13.636 1.00 0.00 SOLV -ATOM 1782 H2 TIP3 588 5.824 8.672 12.186 1.00 0.00 SOLV -ATOM 1783 OH2 TIP3 589 6.649 9.844 8.340 1.00 0.00 SOLV -ATOM 1784 H1 TIP3 589 7.123 10.435 7.755 1.00 0.00 SOLV -ATOM 1785 H2 TIP3 589 5.932 10.374 8.687 1.00 0.00 SOLV -ATOM 1786 OH2 TIP3 590 8.424 10.938 12.024 1.00 0.00 SOLV -ATOM 1787 H1 TIP3 590 7.534 11.038 11.684 1.00 0.00 SOLV -ATOM 1788 H2 TIP3 590 8.720 10.097 11.678 1.00 0.00 SOLV -ATOM 1789 OH2 TIP3 591 12.077 10.939 9.680 1.00 0.00 SOLV -ATOM 1790 H1 TIP3 591 13.008 11.068 9.859 1.00 0.00 SOLV -ATOM 1791 H2 TIP3 591 11.862 11.608 9.031 1.00 0.00 SOLV -ATOM 1792 OH2 TIP3 592 10.751 12.133 7.247 1.00 0.00 SOLV -ATOM 1793 H1 TIP3 592 10.208 11.753 6.556 1.00 0.00 SOLV -ATOM 1794 H2 TIP3 592 11.584 12.327 6.818 1.00 0.00 SOLV -ATOM 1795 OH2 TIP3 593 9.917 8.234 11.503 1.00 0.00 SOLV -ATOM 1796 H1 TIP3 593 9.600 7.331 11.467 1.00 0.00 SOLV -ATOM 1797 H2 TIP3 593 10.699 8.235 10.950 1.00 0.00 SOLV -ATOM 1798 OH2 TIP3 594 11.113 8.473 8.273 1.00 0.00 SOLV -ATOM 1799 H1 TIP3 594 11.030 9.361 8.619 1.00 0.00 SOLV -ATOM 1800 H2 TIP3 594 12.003 8.207 8.504 1.00 0.00 SOLV -ATOM 1801 OH2 TIP3 595 7.687 11.564 6.449 1.00 0.00 SOLV -ATOM 1802 H1 TIP3 595 7.643 12.503 6.628 1.00 0.00 SOLV -ATOM 1803 H2 TIP3 595 6.800 11.329 6.179 1.00 0.00 SOLV -ATOM 1804 OH2 TIP3 596 5.684 7.984 10.241 1.00 0.00 SOLV -ATOM 1805 H1 TIP3 596 4.759 8.193 10.111 1.00 0.00 SOLV -ATOM 1806 H2 TIP3 596 6.138 8.468 9.551 1.00 0.00 SOLV -ATOM 1807 OH2 TIP3 597 8.124 6.229 12.416 1.00 0.00 SOLV -ATOM 1808 H1 TIP3 597 7.347 5.995 11.908 1.00 0.00 SOLV -ATOM 1809 H2 TIP3 597 8.654 5.433 12.425 1.00 0.00 SOLV -ATOM 1810 OH2 TIP3 598 6.960 6.027 8.219 1.00 0.00 SOLV -ATOM 1811 H1 TIP3 598 7.399 6.638 7.628 1.00 0.00 SOLV -ATOM 1812 H2 TIP3 598 6.327 6.566 8.693 1.00 0.00 SOLV -ATOM 1813 OH2 TIP3 599 12.703 6.156 12.229 1.00 0.00 SOLV -ATOM 1814 H1 TIP3 599 13.578 6.544 12.200 1.00 0.00 SOLV -ATOM 1815 H2 TIP3 599 12.567 5.941 13.152 1.00 0.00 SOLV -ATOM 1816 OH2 TIP3 600 8.821 7.943 6.662 1.00 0.00 SOLV -ATOM 1817 H1 TIP3 600 9.313 7.313 6.134 1.00 0.00 SOLV -ATOM 1818 H2 TIP3 600 9.445 8.239 7.325 1.00 0.00 SOLV -TER 1819 TIP3 600 -END diff --git a/data/benz/waterbox/step3_pbcsetup.crd b/data/benz/waterbox/step3_pbcsetup.crd deleted file mode 100644 index 7ffdf5fc..00000000 --- a/data/benz/waterbox/step3_pbcsetup.crd +++ /dev/null @@ -1,1823 +0,0 @@ -* GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J -* SETUP PERIODIC BOUNDARY CONDITION -* DATE: 4/13/21 5: 9:55 CREATED BY USER: apache -* - 1818 EXT - 1 1 BMI C1 1.1763701875 -1.9694418969 -0.0009919614 HETA 1 0.0000000000 - 2 1 BMI C2 -0.2175893934 -2.1663404120 -0.0001786381 HETA 1 0.0000000000 - 3 1 BMI C3 -1.0295215454 -1.0385926228 0.0001445406 HETA 1 0.0000000000 - 4 1 BMI N1 -1.5987358582 1.1135695052 -0.0013524961 HETA 1 0.0000000000 - 5 1 BMI C4 -2.7484475252 0.2870217393 0.0003425817 HETA 1 0.0000000000 - 6 1 BMI N2 -2.4403774362 -0.9659658076 0.0001761635 HETA 1 0.0000000000 - 7 1 BMI C5 -0.5181532474 0.2238066971 -0.0019580938 HETA 1 0.0000000000 - 8 1 BMI C6 0.8609517754 0.4669330069 -0.0033485703 HETA 1 0.0000000000 - 9 1 BMI C7 1.7151950710 -0.6595357427 -0.0026081776 HETA 1 0.0000000000 - 10 1 BMI C8 1.4349123955 1.8529606429 -0.0049606410 HETA 1 0.0000000000 - 11 1 BMI H1 1.5117966883 2.2179578492 1.0411585539 HETA 1 0.0000000000 - 12 1 BMI H2 0.7803555748 2.5296628745 -0.5957821917 HETA 1 0.0000000000 - 13 1 BMI H3 2.4413883572 1.8401693409 -0.4759323783 HETA 1 0.0000000000 - 14 1 BMI H4 2.7855327651 -0.5174116189 -0.0336737707 HETA 1 0.0000000000 - 15 1 BMI H5 1.8384724234 -2.8224508378 -0.0185758400 HETA 1 0.0000000000 - 16 1 BMI H6 -0.6758976958 -3.1409577988 -0.0620655687 HETA 1 0.0000000000 - 17 1 BMI H7 -1.5626270218 2.1187752245 0.0209885976 HETA 1 0.0000000000 - 18 1 BMI H8 -3.7670528172 0.6917109869 0.0092159716 HETA 1 0.0000000000 - 19 2 TIP3 OH2 -1.3298205099 -3.4675506969 -6.7898618879 SOLV 1 0.0000000000 - 20 2 TIP3 H1 -1.4735341117 -2.4979517264 -6.8110163621 SOLV 1 0.0000000000 - 21 2 TIP3 H2 -2.0814452886 -3.7643039513 -7.3326328833 SOLV 1 0.0000000000 - 22 3 TIP3 OH2 -2.8910897332 -4.1667390643 -2.5636594726 SOLV 2 0.0000000000 - 23 3 TIP3 H1 -2.3723654057 -4.6031547038 -1.8646855728 SOLV 2 0.0000000000 - 24 3 TIP3 H2 -3.3324829424 -4.9301090683 -2.9921510893 SOLV 2 0.0000000000 - 25 4 TIP3 OH2 -10.5507445209 -4.9587392427 -1.6625095889 SOLV 3 0.0000000000 - 26 4 TIP3 H1 -10.3913150907 -5.6284163759 -0.9706030061 SOLV 3 0.0000000000 - 27 4 TIP3 H2 -9.6553002357 -4.7776390915 -2.0048283659 SOLV 3 0.0000000000 - 28 5 TIP3 OH2 1.0830517187 -1.2518358970 -4.5213549761 SOLV 4 0.0000000000 - 29 5 TIP3 H1 0.6034510054 -2.0903504442 -4.3390582935 SOLV 4 0.0000000000 - 30 5 TIP3 H2 1.3442155042 -0.9919666934 -3.6345538419 SOLV 4 0.0000000000 - 31 6 TIP3 OH2 -9.1832207364 0.0342559177 -3.3660177461 SOLV 5 0.0000000000 - 32 6 TIP3 H1 -9.4542939395 -0.8801591200 -3.5962372747 SOLV 5 0.0000000000 - 33 6 TIP3 H2 -8.2264889322 -0.0888742271 -3.2271523525 SOLV 5 0.0000000000 - 34 7 TIP3 OH2 -12.9803308537 -6.8432397758 -7.5651304739 SOLV 6 0.0000000000 - 35 7 TIP3 H1 -12.6978961477 -5.9812176507 -7.2141369991 SOLV 6 0.0000000000 - 36 7 TIP3 H2 -13.8453195822 -6.9565907274 -7.1403596807 SOLV 6 0.0000000000 - 37 8 TIP3 OH2 -12.0038677986 -4.5304792593 -5.3152928059 SOLV 7 0.0000000000 - 38 8 TIP3 H1 -11.5223190953 -5.3356272562 -5.0405139402 SOLV 7 0.0000000000 - 39 8 TIP3 H2 -11.3163088533 -3.8539760779 -5.3045798508 SOLV 7 0.0000000000 - 40 9 TIP3 OH2 -1.7144743562 3.9647406589 -4.3702105317 SOLV 8 0.0000000000 - 41 9 TIP3 H1 -1.3418007972 3.2761259625 -4.9573230715 SOLV 8 0.0000000000 - 42 9 TIP3 H2 -2.1957491449 3.4541268800 -3.7100078655 SOLV 8 0.0000000000 - 43 10 TIP3 OH2 -4.1149961801 -1.6978126264 -2.2433313265 SOLV 9 0.0000000000 - 44 10 TIP3 H1 -3.6654086507 -2.5212724471 -2.5331576345 SOLV 9 0.0000000000 - 45 10 TIP3 H2 -3.5096005889 -1.4244674070 -1.5262617176 SOLV 9 0.0000000000 - 46 11 TIP3 OH2 4.7863795793 -10.2967944991 -1.6541984770 SOLV 10 0.0000000000 - 47 11 TIP3 H1 4.9223015893 -9.5568316634 -1.0297480218 SOLV 10 0.0000000000 - 48 11 TIP3 H2 5.4398616852 -10.0832298739 -2.3538329472 SOLV 10 0.0000000000 - 49 12 TIP3 OH2 -1.0818008170 -7.4567945908 -2.5775469325 SOLV 11 0.0000000000 - 50 12 TIP3 H1 -1.0137915460 -8.4216370774 -2.4065672488 SOLV 11 0.0000000000 - 51 12 TIP3 H2 -1.3832471945 -7.4729564643 -3.5067511426 SOLV 11 0.0000000000 - 52 13 TIP3 OH2 -7.5271305339 -9.4307109217 -5.1010943863 SOLV 12 0.0000000000 - 53 13 TIP3 H1 -7.5196047043 -8.5731617407 -5.5751830129 SOLV 12 0.0000000000 - 54 13 TIP3 H2 -7.9542377212 -9.9960389978 -5.7757790480 SOLV 12 0.0000000000 - 55 14 TIP3 OH2 0.1293325500 -9.0095449749 -6.8086164491 SOLV 13 0.0000000000 - 56 14 TIP3 H1 0.6198990592 -9.2275145717 -5.9772233576 SOLV 13 0.0000000000 - 57 14 TIP3 H2 0.8368877081 -8.5639074865 -7.3141798387 SOLV 13 0.0000000000 - 58 15 TIP3 OH2 -10.8151551950 -6.9062128392 -4.6232135416 SOLV 14 0.0000000000 - 59 15 TIP3 H1 -10.2828677016 -7.5014949235 -4.0611434355 SOLV 14 0.0000000000 - 60 15 TIP3 H2 -10.7517520062 -7.3624631810 -5.4884387503 SOLV 14 0.0000000000 - 61 16 TIP3 OH2 -6.5465054255 -5.4465827684 -4.6176160372 SOLV 15 0.0000000000 - 62 16 TIP3 H1 -5.6549305582 -5.7789760831 -4.3800471678 SOLV 15 0.0000000000 - 63 16 TIP3 H2 -6.8810206395 -6.1494556777 -5.2148719778 SOLV 15 0.0000000000 - 64 17 TIP3 OH2 4.9867290338 -8.5067455366 0.5369099425 SOLV 16 0.0000000000 - 65 17 TIP3 H1 4.2313523141 -7.9290530689 0.2901622812 SOLV 16 0.0000000000 - 66 17 TIP3 H2 5.0140286321 -8.3694573513 1.4979665984 SOLV 16 0.0000000000 - 67 18 TIP3 OH2 -9.1444050149 -10.2818467361 -0.8812742004 SOLV 17 0.0000000000 - 68 18 TIP3 H1 -9.4530438467 -9.7405379789 -1.6343636440 SOLV 17 0.0000000000 - 69 18 TIP3 H2 -9.8017867847 -10.0514194364 -0.1934432070 SOLV 17 0.0000000000 - 70 19 TIP3 OH2 -1.7794144541 -0.8845915700 -7.5453174503 SOLV 18 0.0000000000 - 71 19 TIP3 H1 -1.9723564110 -0.8937985185 -8.5069694945 SOLV 18 0.0000000000 - 72 19 TIP3 H2 -2.2896287914 -0.0847196813 -7.2880016848 SOLV 18 0.0000000000 - 73 20 TIP3 OH2 -6.5229803015 -2.5268044195 -1.2926668406 SOLV 19 0.0000000000 - 74 20 TIP3 H1 -7.0120062038 -1.7552925048 -0.9265751750 SOLV 19 0.0000000000 - 75 20 TIP3 H2 -5.7253996839 -2.0896194535 -1.6694802164 SOLV 19 0.0000000000 - 76 21 TIP3 OH2 1.4361977593 -9.4397964003 -4.5385792439 SOLV 20 0.0000000000 - 77 21 TIP3 H1 1.4590163527 -10.2897933621 -4.0562393871 SOLV 20 0.0000000000 - 78 21 TIP3 H2 1.8278189382 -8.8340903081 -3.8759959660 SOLV 20 0.0000000000 - 79 22 TIP3 OH2 -9.3046954908 -8.7227109366 -3.1658805440 SOLV 21 0.0000000000 - 80 22 TIP3 H1 -8.7259400642 -8.1287168932 -2.6385867344 SOLV 21 0.0000000000 - 81 22 TIP3 H2 -8.6463542900 -9.0858928421 -3.8058615839 SOLV 21 0.0000000000 - 82 23 TIP3 OH2 -7.9752260237 -0.4419950932 -0.1850509670 SOLV 22 0.0000000000 - 83 23 TIP3 H1 -7.9282883268 0.5343803391 -0.2358264495 SOLV 22 0.0000000000 - 84 23 TIP3 H2 -8.9307946603 -0.5543965570 -0.0148619005 SOLV 22 0.0000000000 - 85 24 TIP3 OH2 -11.2989968330 -0.8119996834 -8.9967249579 SOLV 23 0.0000000000 - 86 24 TIP3 H1 -11.7502969421 -0.4198956998 -9.7628098853 SOLV 23 0.0000000000 - 87 24 TIP3 H2 -11.2604731159 -0.0415016578 -8.3906657250 SOLV 23 0.0000000000 - 88 25 TIP3 OH2 2.3145703276 -10.9631514712 -0.6174902609 SOLV 24 0.0000000000 - 89 25 TIP3 H1 1.6742823789 -11.0888910901 -1.3370240139 SOLV 24 0.0000000000 - 90 25 TIP3 H2 3.1177233603 -10.7433653562 -1.1385685339 SOLV 24 0.0000000000 - 91 26 TIP3 OH2 -5.5363493895 -12.7510831119 -4.3404124419 SOLV 25 0.0000000000 - 92 26 TIP3 H1 -5.2123409245 -13.6718120920 -4.1938100192 SOLV 25 0.0000000000 - 93 26 TIP3 H2 -6.2948815129 -12.7218036160 -3.7375307986 SOLV 25 0.0000000000 - 94 27 TIP3 OH2 -0.4089793720 2.5145219819 -6.3542499576 SOLV 26 0.0000000000 - 95 27 TIP3 H1 -0.0074746121 1.6279192980 -6.5194133644 SOLV 26 0.0000000000 - 96 27 TIP3 H2 0.4185946418 3.0422874149 -6.2401756666 SOLV 26 0.0000000000 - 97 28 TIP3 OH2 0.6883647028 0.0999531332 -6.8695441913 SOLV 27 0.0000000000 - 98 28 TIP3 H1 -0.1296832352 -0.3694019782 -7.1288788645 SOLV 27 0.0000000000 - 99 28 TIP3 H2 0.9616878936 -0.4168892667 -6.0789227254 SOLV 27 0.0000000000 - 100 29 TIP3 OH2 -2.9270252599 -4.2579369361 -8.9069437268 SOLV 28 0.0000000000 - 101 29 TIP3 H1 -3.6427431528 -3.6178106880 -9.1170200432 SOLV 28 0.0000000000 - 102 29 TIP3 H2 -2.3781470355 -4.2043309238 -9.7040877887 SOLV 28 0.0000000000 - 103 30 TIP3 OH2 -2.9128413001 -5.8169238816 -12.2604020780 SOLV 29 0.0000000000 - 104 30 TIP3 H1 -2.2008072014 -5.5157748519 -11.6684940775 SOLV 29 0.0000000000 - 105 30 TIP3 H2 -2.4256374302 -6.1078000495 -13.0377865952 SOLV 29 0.0000000000 - 106 31 TIP3 OH2 3.9859506598 -4.3202609865 -0.6738101938 SOLV 30 0.0000000000 - 107 31 TIP3 H1 3.4543798388 -3.5446148820 -0.8919590964 SOLV 30 0.0000000000 - 108 31 TIP3 H2 4.6757720761 -4.2470139118 -1.3697066687 SOLV 30 0.0000000000 - 109 32 TIP3 OH2 0.7178944390 -4.0305952372 -8.4882756824 SOLV 31 0.0000000000 - 110 32 TIP3 H1 0.0349146035 -3.7973693393 -7.8160142254 SOLV 31 0.0000000000 - 111 32 TIP3 H2 1.3872717576 -4.4467010425 -7.9100200160 SOLV 31 0.0000000000 - 112 33 TIP3 OH2 0.3186347332 -5.9924878146 1.4506623815 SOLV 32 0.0000000000 - 113 33 TIP3 H1 0.2803626292 -5.1712859280 1.9862741168 SOLV 32 0.0000000000 - 114 33 TIP3 H2 -0.3097360975 -5.7692162756 0.7253952166 SOLV 32 0.0000000000 - 115 34 TIP3 OH2 -7.8347408280 -3.4955600176 -6.1745370951 SOLV 33 0.0000000000 - 116 34 TIP3 H1 -8.0283047289 -3.9270893823 -7.0346652065 SOLV 33 0.0000000000 - 117 34 TIP3 H2 -7.3022682972 -4.1781650442 -5.7186721294 SOLV 33 0.0000000000 - 118 35 TIP3 OH2 -6.3091379509 0.2245363785 -3.6014430816 SOLV 34 0.0000000000 - 119 35 TIP3 H1 -6.4050739204 0.3226228343 -4.5732783822 SOLV 34 0.0000000000 - 120 35 TIP3 H2 -5.5394916273 -0.3635460846 -3.5208928462 SOLV 34 0.0000000000 - 121 36 TIP3 OH2 -7.9862347514 -4.4669353064 -2.5256915995 SOLV 35 0.0000000000 - 122 36 TIP3 H1 -7.4041710791 -4.7374598582 -3.2757746479 SOLV 35 0.0000000000 - 123 36 TIP3 H2 -7.4279406521 -3.7828222124 -2.0852066812 SOLV 35 0.0000000000 - 124 37 TIP3 OH2 -6.6628565559 -0.5649028555 2.3062719429 SOLV 36 0.0000000000 - 125 37 TIP3 H1 -7.2540081169 0.1415332306 2.6277424242 SOLV 36 0.0000000000 - 126 37 TIP3 H2 -6.9975649444 -0.6766317693 1.3982136209 SOLV 36 0.0000000000 - 127 38 TIP3 OH2 -0.6647296353 -5.0069784799 -10.6582357435 SOLV 37 0.0000000000 - 128 38 TIP3 H1 -0.1695657139 -4.5935952005 -9.9116058555 SOLV 37 0.0000000000 - 129 38 TIP3 H2 -0.2386751811 -4.5495382114 -11.4206814304 SOLV 37 0.0000000000 - 130 39 TIP3 OH2 -9.7539075913 -4.3419081182 1.8180532186 SOLV 38 0.0000000000 - 131 39 TIP3 H1 -9.6270621254 -3.4782170402 2.2608987329 SOLV 38 0.0000000000 - 132 39 TIP3 H2 -10.6564426970 -4.2295490417 1.4845958851 SOLV 38 0.0000000000 - 133 40 TIP3 OH2 -2.9322912585 1.5609079108 -7.1320420620 SOLV 39 0.0000000000 - 134 40 TIP3 H1 -2.1563368149 2.0891775501 -6.8696459377 SOLV 39 0.0000000000 - 135 40 TIP3 H2 -3.2615694896 2.0292299213 -7.9178122761 SOLV 39 0.0000000000 - 136 41 TIP3 OH2 -8.5523430781 1.4703895482 2.8171353757 SOLV 40 0.0000000000 - 137 41 TIP3 H1 -8.4523903439 1.7957962594 1.8994357532 SOLV 40 0.0000000000 - 138 41 TIP3 H2 -9.5115841265 1.5575913508 2.9703105563 SOLV 40 0.0000000000 - 139 42 TIP3 OH2 3.1646762466 -12.6671448385 -10.0163535684 SOLV 41 0.0000000000 - 140 42 TIP3 H1 2.1984347780 -12.6231780476 -10.1531075229 SOLV 41 0.0000000000 - 141 42 TIP3 H2 3.5023374888 -11.9990900451 -10.6543362062 SOLV 41 0.0000000000 - 142 43 TIP3 OH2 -8.4858930318 -4.5365796679 -8.7312187165 SOLV 42 0.0000000000 - 143 43 TIP3 H1 -9.0929088043 -3.9232079890 -9.2016716461 SOLV 42 0.0000000000 - 144 43 TIP3 H2 -8.8108381868 -5.3942730884 -9.0278000893 SOLV 42 0.0000000000 - 145 44 TIP3 OH2 4.3083189496 1.5554535557 -11.9277845847 SOLV 43 0.0000000000 - 146 44 TIP3 H1 4.5328228912 2.4841468559 -12.1227221582 SOLV 43 0.0000000000 - 147 44 TIP3 H2 5.1838641384 1.1261216235 -11.9316487068 SOLV 43 0.0000000000 - 148 45 TIP3 OH2 -12.5302663871 -2.2869136168 0.3259758182 SOLV 44 0.0000000000 - 149 45 TIP3 H1 -13.1845720211 -2.4343311932 -0.3853473037 SOLV 44 0.0000000000 - 150 45 TIP3 H2 -12.6511987155 -3.0918530893 0.8615710671 SOLV 44 0.0000000000 - 151 46 TIP3 OH2 -12.6207537977 1.0062703222 -2.7982696379 SOLV 45 0.0000000000 - 152 46 TIP3 H1 -11.8803012891 0.5651693032 -3.2451808271 SOLV 45 0.0000000000 - 153 46 TIP3 H2 -12.1647608378 1.3318825280 -1.9977333682 SOLV 45 0.0000000000 - 154 47 TIP3 OH2 5.1134496866 1.5514845261 3.0479733641 SOLV 46 0.0000000000 - 155 47 TIP3 H1 4.9494394266 0.5896540590 3.0743020880 SOLV 46 0.0000000000 - 156 47 TIP3 H2 4.2364815542 1.8905029063 3.3517505816 SOLV 46 0.0000000000 - 157 48 TIP3 OH2 -3.1095869192 4.5092708269 -8.5780521695 SOLV 47 0.0000000000 - 158 48 TIP3 H1 -3.2803132156 4.5231723260 -9.5426626475 SOLV 47 0.0000000000 - 159 48 TIP3 H2 -3.5273176644 5.3359415745 -8.2817068367 SOLV 47 0.0000000000 - 160 49 TIP3 OH2 -9.5382207717 3.4185494239 -6.5269875453 SOLV 48 0.0000000000 - 161 49 TIP3 H1 -9.4387821132 3.1328910645 -5.5927536761 SOLV 48 0.0000000000 - 162 49 TIP3 H2 -10.0967305538 2.7038697593 -6.8964581559 SOLV 48 0.0000000000 - 163 50 TIP3 OH2 -0.5295776566 4.2259612299 -11.4417642775 SOLV 49 0.0000000000 - 164 50 TIP3 H1 -0.0160495174 3.4856596548 -11.8287195133 SOLV 49 0.0000000000 - 165 50 TIP3 H2 -0.3548077109 4.0881330837 -10.4922229997 SOLV 49 0.0000000000 - 166 51 TIP3 OH2 -0.4383965568 4.0743487910 -8.6906350887 SOLV 50 0.0000000000 - 167 51 TIP3 H1 -1.4140398775 4.1733534475 -8.6141295226 SOLV 50 0.0000000000 - 168 51 TIP3 H2 -0.2727345428 3.4322493670 -7.9758885203 SOLV 50 0.0000000000 - 169 52 TIP3 OH2 2.1312383514 -7.0967929507 3.3112477405 SOLV 51 0.0000000000 - 170 52 TIP3 H1 1.4476231609 -6.7274987561 2.7215641975 SOLV 51 0.0000000000 - 171 52 TIP3 H2 2.1304090766 -8.0359749201 3.0449094724 SOLV 51 0.0000000000 - 172 53 TIP3 OH2 -10.5827596777 -0.3963114651 0.8600065961 SOLV 52 0.0000000000 - 173 53 TIP3 H1 -10.2417826639 -0.8562835112 1.6542706612 SOLV 52 0.0000000000 - 174 53 TIP3 H2 -11.2997194699 -1.0146524413 0.5902937948 SOLV 52 0.0000000000 - 175 54 TIP3 OH2 -8.0263879104 -12.4431613487 -2.2896508136 SOLV 53 0.0000000000 - 176 54 TIP3 H1 -8.6874363602 -12.4703621740 -3.0151513110 SOLV 53 0.0000000000 - 177 54 TIP3 H2 -8.3946031517 -11.7148721414 -1.7489268455 SOLV 53 0.0000000000 - 178 55 TIP3 OH2 -3.5113333709 -12.2269157552 1.7683028593 SOLV 54 0.0000000000 - 179 55 TIP3 H1 -3.3969398845 -13.0563639428 2.2819343175 SOLV 54 0.0000000000 - 180 55 TIP3 H2 -4.2500293029 -12.4593998123 1.1713208057 SOLV 54 0.0000000000 - 181 56 TIP3 OH2 -0.4168388256 -8.7006727738 1.5309958453 SOLV 55 0.0000000000 - 182 56 TIP3 H1 -0.9464142517 -8.7980735386 2.3570670856 SOLV 55 0.0000000000 - 183 56 TIP3 H2 -0.2819657785 -7.7348304091 1.4800243602 SOLV 55 0.0000000000 - 184 57 TIP3 OH2 0.4123340719 -3.8054560805 -12.8461948367 SOLV 56 0.0000000000 - 185 57 TIP3 H1 -0.2443628305 -3.6066714512 -13.5523585119 SOLV 56 0.0000000000 - 186 57 TIP3 H2 0.7613903464 -2.9047065716 -12.6841283456 SOLV 56 0.0000000000 - 187 58 TIP3 OH2 -3.3867382921 -10.2017795846 -11.9386584091 SOLV 57 0.0000000000 - 188 58 TIP3 H1 -3.8650510614 -10.4810700449 -11.1278838479 SOLV 57 0.0000000000 - 189 58 TIP3 H2 -4.0917990083 -9.7521337315 -12.4353032751 SOLV 57 0.0000000000 - 190 59 TIP3 OH2 -7.8932069718 -7.0355732371 -1.4789398122 SOLV 58 0.0000000000 - 191 59 TIP3 H1 -8.5761698827 -7.0120047676 -0.7722998695 SOLV 58 0.0000000000 - 192 59 TIP3 H2 -7.9107492355 -6.1074893141 -1.7876328528 SOLV 58 0.0000000000 - 193 60 TIP3 OH2 -7.8618307575 -7.0886498853 -6.4449845508 SOLV 59 0.0000000000 - 194 60 TIP3 H1 -8.8280754232 -7.1794753811 -6.5606741548 SOLV 59 0.0000000000 - 195 60 TIP3 H2 -7.5773316782 -7.3312212885 -7.3528772231 SOLV 59 0.0000000000 - 196 61 TIP3 OH2 -2.4437489689 -6.7494384254 -7.8641831040 SOLV 60 0.0000000000 - 197 61 TIP3 H1 -2.6588254439 -5.8349297191 -8.1575216861 SOLV 60 0.0000000000 - 198 61 TIP3 H2 -1.7755936424 -7.0106530976 -8.5222435791 SOLV 60 0.0000000000 - 199 62 TIP3 OH2 -3.2172714641 -6.5454333435 3.2064282542 SOLV 61 0.0000000000 - 200 62 TIP3 H1 -3.6817403102 -7.3291604753 3.5759679564 SOLV 61 0.0000000000 - 201 62 TIP3 H2 -2.3863858357 -6.5811231036 3.7220034033 SOLV 61 0.0000000000 - 202 63 TIP3 OH2 -1.6148891357 -7.4710136870 -5.2775813760 SOLV 62 0.0000000000 - 203 63 TIP3 H1 -2.0284135606 -7.0655066233 -6.0671227257 SOLV 62 0.0000000000 - 204 63 TIP3 H2 -1.1089363586 -8.1793015211 -5.7242336266 SOLV 62 0.0000000000 - 205 64 TIP3 OH2 -10.0126921219 -6.9587041359 0.2490937620 SOLV 63 0.0000000000 - 206 64 TIP3 H1 -9.9992636179 -6.4439894795 1.0705458016 SOLV 63 0.0000000000 - 207 64 TIP3 H2 -10.3621271891 -7.8217736271 0.5596103250 SOLV 63 0.0000000000 - 208 65 TIP3 OH2 -5.9709891931 -9.0678131558 -13.2529726493 SOLV 64 0.0000000000 - 209 65 TIP3 H1 -6.4790051251 -9.5155176932 -12.5495051084 SOLV 64 0.0000000000 - 210 65 TIP3 H2 -6.6338498123 -8.4420957042 -13.5904887705 SOLV 64 0.0000000000 - 211 66 TIP3 OH2 -12.8189706574 -10.2463718379 -6.3797325421 SOLV 65 0.0000000000 - 212 66 TIP3 H1 -12.4940922785 -10.2852699804 -5.4474570186 SOLV 65 0.0000000000 - 213 66 TIP3 H2 -12.4482934727 -9.4067538995 -6.6764301471 SOLV 65 0.0000000000 - 214 67 TIP3 OH2 -12.4266179216 -8.7234939473 -10.6210405834 SOLV 66 0.0000000000 - 215 67 TIP3 H1 -11.6496942563 -8.2062316798 -10.9071189956 SOLV 66 0.0000000000 - 216 67 TIP3 H2 -12.9560315947 -8.7163400692 -11.4352308636 SOLV 66 0.0000000000 - 217 68 TIP3 OH2 -1.5669395770 -5.7177104279 -0.5610732966 SOLV 67 0.0000000000 - 218 68 TIP3 H1 -1.2632156201 -6.2952554671 -1.3029830925 SOLV 67 0.0000000000 - 219 68 TIP3 H2 -2.3111849959 -6.2611680002 -0.2253529278 SOLV 67 0.0000000000 - 220 69 TIP3 OH2 -4.6966033167 -9.2526168801 -5.5456346687 SOLV 68 0.0000000000 - 221 69 TIP3 H1 -5.6009289105 -9.4922524942 -5.2685489444 SOLV 68 0.0000000000 - 222 69 TIP3 H2 -4.1515790906 -9.8078232138 -4.9523733945 SOLV 68 0.0000000000 - 223 70 TIP3 OH2 -10.3880174369 -8.0845334763 -7.0683546857 SOLV 69 0.0000000000 - 224 70 TIP3 H1 -11.0513480527 -7.8626636681 -7.7438970388 SOLV 69 0.0000000000 - 225 70 TIP3 H2 -9.9962102826 -8.9298388672 -7.3782727370 SOLV 69 0.0000000000 - 226 71 TIP3 OH2 -7.3152074516 -7.9555548986 -8.9798831863 SOLV 70 0.0000000000 - 227 71 TIP3 H1 -6.3448851322 -7.9433669568 -8.8393982506 SOLV 70 0.0000000000 - 228 71 TIP3 H2 -7.4322874523 -7.3997803654 -9.7837363810 SOLV 70 0.0000000000 - 229 72 TIP3 OH2 -1.4020053555 -10.1426295789 -2.2518082818 SOLV 71 0.0000000000 - 230 72 TIP3 H1 -1.8921693060 -10.1917745252 -1.4091782097 SOLV 71 0.0000000000 - 231 72 TIP3 H2 -2.0419745023 -10.5110266526 -2.8882464486 SOLV 71 0.0000000000 - 232 73 TIP3 OH2 -7.9186946745 -6.5873259933 -11.2123969987 SOLV 72 0.0000000000 - 233 73 TIP3 H1 -8.6803887215 -6.7260812316 -11.7997774770 SOLV 72 0.0000000000 - 234 73 TIP3 H2 -7.2032701418 -6.3248082415 -11.8290080630 SOLV 72 0.0000000000 - 235 74 TIP3 OH2 2.5912347329 5.1605607133 4.1549989668 SOLV 73 0.0000000000 - 236 74 TIP3 H1 2.8842551872 5.4933692886 3.2832090679 SOLV 73 0.0000000000 - 237 74 TIP3 H2 3.3336490825 5.4604814951 4.7143802327 SOLV 73 0.0000000000 - 238 75 TIP3 OH2 -9.7380986568 -1.8685195169 3.1765906277 SOLV 74 0.0000000000 - 239 75 TIP3 H1 -9.0055618598 -1.8945279193 3.8208369023 SOLV 74 0.0000000000 - 240 75 TIP3 H2 -10.5048965886 -1.8150426827 3.7835961156 SOLV 74 0.0000000000 - 241 76 TIP3 OH2 -4.1030559104 -6.4569575764 -3.6398478834 SOLV 75 0.0000000000 - 242 76 TIP3 H1 -3.5492124060 -7.0322200591 -4.1903705225 SOLV 75 0.0000000000 - 243 76 TIP3 H2 -4.4386522555 -7.0876988084 -2.9644733430 SOLV 75 0.0000000000 - 244 77 TIP3 OH2 -8.9817776904 -10.6130962500 -7.1968385564 SOLV 76 0.0000000000 - 245 77 TIP3 H1 -9.5970262074 -11.3724837823 -7.1652866586 SOLV 76 0.0000000000 - 246 77 TIP3 H2 -8.1326558371 -11.0641792385 -7.3799944547 SOLV 76 0.0000000000 - 247 78 TIP3 OH2 -5.2658862825 -7.8821068504 -1.6053344754 SOLV 77 0.0000000000 - 248 78 TIP3 H1 -6.1233924323 -7.4227518780 -1.4904419872 SOLV 77 0.0000000000 - 249 78 TIP3 H2 -4.7357899971 -7.5626656199 -0.8442181836 SOLV 77 0.0000000000 - 250 79 TIP3 OH2 -4.8624323660 -2.3940949462 -9.5097894959 SOLV 78 0.0000000000 - 251 79 TIP3 H1 -5.5652200361 -2.7942804562 -10.0661760278 SOLV 78 0.0000000000 - 252 79 TIP3 H2 -5.4005150044 -2.0851845731 -8.7408744726 SOLV 78 0.0000000000 - 253 80 TIP3 OH2 -0.7164097744 -9.4519956240 -11.9602981752 SOLV 79 0.0000000000 - 254 80 TIP3 H1 -1.6450000601 -9.7728650992 -11.9805044429 SOLV 79 0.0000000000 - 255 80 TIP3 H2 -0.7568938936 -8.7931895332 -11.2416855523 SOLV 79 0.0000000000 - 256 81 TIP3 OH2 -0.4701451063 -7.6448814415 -9.8095037941 SOLV 80 0.0000000000 - 257 81 TIP3 H1 0.4133858046 -7.6575375959 -9.3970065116 SOLV 80 0.0000000000 - 258 81 TIP3 H2 -0.4977901110 -6.7398750386 -10.1900098372 SOLV 80 0.0000000000 - 259 82 TIP3 OH2 -9.4688884611 -2.6411764624 -4.1119360819 SOLV 81 0.0000000000 - 260 82 TIP3 H1 -8.9725159915 -2.8462742403 -4.9332073351 SOLV 81 0.0000000000 - 261 82 TIP3 H2 -9.0419932943 -3.2409308059 -3.4768432044 SOLV 81 0.0000000000 - 262 83 TIP3 OH2 -2.7780324685 -0.7912248977 -10.0665592741 SOLV 82 0.0000000000 - 263 83 TIP3 H1 -3.1470504419 0.1173755622 -9.9953360389 SOLV 82 0.0000000000 - 264 83 TIP3 H2 -3.5815745070 -1.3381219350 -9.9200694532 SOLV 82 0.0000000000 - 265 84 TIP3 OH2 -12.7850296515 -4.4274733104 2.0882421799 SOLV 83 0.0000000000 - 266 84 TIP3 H1 -12.3665772032 -4.8276070298 2.8786532403 SOLV 83 0.0000000000 - 267 84 TIP3 H2 -13.5360318384 -5.0376399416 1.9159755729 SOLV 83 0.0000000000 - 268 85 TIP3 OH2 -5.1550706497 -4.6021705629 3.6328140323 SOLV 84 0.0000000000 - 269 85 TIP3 H1 -5.8119198456 -4.8350300382 2.9582654194 SOLV 84 0.0000000000 - 270 85 TIP3 H2 -4.4237568997 -5.2114366104 3.4005054569 SOLV 84 0.0000000000 - 271 86 TIP3 OH2 4.3152939602 -6.9626826117 -9.9388247124 SOLV 85 0.0000000000 - 272 86 TIP3 H1 3.9701355343 -7.1582511605 -10.8466589979 SOLV 85 0.0000000000 - 273 86 TIP3 H2 4.4941215036 -6.0070304815 -10.0749747591 SOLV 85 0.0000000000 - 274 87 TIP3 OH2 4.6007751833 -1.1408716247 2.7829919612 SOLV 86 0.0000000000 - 275 87 TIP3 H1 3.6920674261 -0.9375437938 2.5188621087 SOLV 86 0.0000000000 - 276 87 TIP3 H2 5.0626174565 -1.2748532006 1.9184935284 SOLV 86 0.0000000000 - 277 88 TIP3 OH2 3.2169910251 1.6585492872 -9.3811722606 SOLV 87 0.0000000000 - 278 88 TIP3 H1 2.5443910754 0.9906442112 -9.1939411169 SOLV 87 0.0000000000 - 279 88 TIP3 H2 3.4494721564 1.4722023350 -10.3133229522 SOLV 87 0.0000000000 - 280 89 TIP3 OH2 -0.1462179455 -3.5474485413 -3.7141496040 SOLV 88 0.0000000000 - 281 89 TIP3 H1 -1.1006838310 -3.6988022439 -3.6488817363 SOLV 88 0.0000000000 - 282 89 TIP3 H2 0.1766740986 -4.3912227961 -4.0791347640 SOLV 88 0.0000000000 - 283 90 TIP3 OH2 -7.0379379540 0.8847788789 -6.2352397491 SOLV 89 0.0000000000 - 284 90 TIP3 H1 -6.6971496096 1.7147189619 -6.6271142845 SOLV 89 0.0000000000 - 285 90 TIP3 H2 -7.9769005369 0.9609133913 -6.4459167163 SOLV 89 0.0000000000 - 286 91 TIP3 OH2 -11.9869351291 -4.4239449590 -11.8163667752 SOLV 90 0.0000000000 - 287 91 TIP3 H1 -11.3787782732 -3.9240710183 -11.2261456360 SOLV 90 0.0000000000 - 288 91 TIP3 H2 -12.8595780817 -4.1923202412 -11.4454463477 SOLV 90 0.0000000000 - 289 92 TIP3 OH2 -6.4242122302 -1.4980910120 -7.5219016264 SOLV 91 0.0000000000 - 290 92 TIP3 H1 -6.5594321420 -0.6679635171 -7.0256690733 SOLV 91 0.0000000000 - 291 92 TIP3 H2 -6.9393289591 -2.1359578825 -6.9900697513 SOLV 91 0.0000000000 - 292 93 TIP3 OH2 -5.1612499952 2.9576567505 -0.0599531897 SOLV 92 0.0000000000 - 293 93 TIP3 H1 -4.5792973888 3.5125007461 -0.6230311309 SOLV 92 0.0000000000 - 294 93 TIP3 H2 -4.8454114027 3.2237713161 0.8265883109 SOLV 92 0.0000000000 - 295 94 TIP3 OH2 -6.9872156413 3.4347885697 -7.4946032163 SOLV 93 0.0000000000 - 296 94 TIP3 H1 -7.9177557824 3.5632563439 -7.2169077305 SOLV 93 0.0000000000 - 297 94 TIP3 H2 -6.5657164181 4.2265206744 -7.0873436217 SOLV 93 0.0000000000 - 298 95 TIP3 OH2 0.8979809447 -1.0480878531 -12.4788350553 SOLV 94 0.0000000000 - 299 95 TIP3 H1 1.1914341925 -1.2412424828 -11.5584277229 SOLV 94 0.0000000000 - 300 95 TIP3 H2 -0.0778498922 -0.9505795197 -12.3735256449 SOLV 94 0.0000000000 - 301 96 TIP3 OH2 5.0571926723 4.2305144986 -12.0254084380 SOLV 95 0.0000000000 - 302 96 TIP3 H1 5.6820527999 4.8938255480 -11.6662045222 SOLV 95 0.0000000000 - 303 96 TIP3 H2 4.2175770745 4.6007944078 -11.6714961631 SOLV 95 0.0000000000 - 304 97 TIP3 OH2 -10.8700763772 -9.4430867933 1.2504416129 SOLV 96 0.0000000000 - 305 97 TIP3 H1 -11.6872844976 -9.1401749786 1.6938972926 SOLV 96 0.0000000000 - 306 97 TIP3 H2 -10.6622496343 -10.2311012893 1.7893522142 SOLV 96 0.0000000000 - 307 98 TIP3 OH2 1.7614893225 -1.9536003836 -10.0764112180 SOLV 97 0.0000000000 - 308 98 TIP3 H1 1.2813255035 -2.5421532656 -9.4629193450 SOLV 97 0.0000000000 - 309 98 TIP3 H2 2.6563239995 -1.9815378698 -9.6863878705 SOLV 97 0.0000000000 - 310 99 TIP3 OH2 -11.3256530515 2.2335948353 -0.6876491823 SOLV 98 0.0000000000 - 311 99 TIP3 H1 -11.0284129239 1.4716069504 -0.1559701731 SOLV 98 0.0000000000 - 312 99 TIP3 H2 -11.1023363891 2.9848650180 -0.1138079278 SOLV 98 0.0000000000 - 313 100 TIP3 OH2 -5.0713096154 0.1900945269 -12.9588572662 SOLV 99 0.0000000000 - 314 100 TIP3 H1 -5.4989719501 -0.1939421036 -13.7345570639 SOLV 99 0.0000000000 - 315 100 TIP3 H2 -5.7614191670 0.1144417881 -12.2721475807 SOLV 99 0.0000000000 - 316 101 TIP3 OH2 -6.7818147713 0.4961769352 -10.7343029316 SOLV 100 0.0000000000 - 317 101 TIP3 H1 -6.3813649882 0.0851194085 -9.9566306989 SOLV 100 0.0000000000 - 318 101 TIP3 H2 -6.6079379540 1.4511158931 -10.5704573831 SOLV 100 0.0000000000 - 319 102 TIP3 OH2 -10.1620566930 -2.9461423316 -10.2745969136 SOLV 101 0.0000000000 - 320 102 TIP3 H1 -10.5631313976 -2.2227886079 -9.7333598528 SOLV 101 0.0000000000 - 321 102 TIP3 H2 -9.6305459451 -2.4349773041 -10.9048702761 SOLV 101 0.0000000000 - 322 103 TIP3 OH2 -2.5283095782 -10.0274041398 0.3139265739 SOLV 102 0.0000000000 - 323 103 TIP3 H1 -1.6739542086 -9.7801009972 0.7192477224 SOLV 102 0.0000000000 - 324 103 TIP3 H2 -2.8041003563 -10.8004240549 0.8534555392 SOLV 102 0.0000000000 - 325 104 TIP3 OH2 -1.2616543269 -10.5074585320 -8.5747991098 SOLV 103 0.0000000000 - 326 104 TIP3 H1 -1.4055907313 -9.7660443868 -9.1819210609 SOLV 103 0.0000000000 - 327 104 TIP3 H2 -0.7756111820 -10.0449338639 -7.8530034462 SOLV 103 0.0000000000 - 328 105 TIP3 OH2 -3.8196770860 1.7230517579 -9.9900835530 SOLV 104 0.0000000000 - 329 105 TIP3 H1 -4.6365947144 2.2604456396 -9.9489288819 SOLV 104 0.0000000000 - 330 105 TIP3 H2 -3.4940474520 1.9737824803 -10.8746393848 SOLV 104 0.0000000000 - 331 106 TIP3 OH2 -4.7145037275 -8.2605582240 -8.0989933298 SOLV 105 0.0000000000 - 332 106 TIP3 H1 -3.9528748417 -7.6451993250 -8.0396248497 SOLV 105 0.0000000000 - 333 106 TIP3 H2 -4.7366767302 -8.5812826061 -7.1676758754 SOLV 105 0.0000000000 - 334 107 TIP3 OH2 -3.5070606012 -7.3808372564 0.4648533248 SOLV 106 0.0000000000 - 335 107 TIP3 H1 -3.4773725865 -7.1757541107 1.4187104745 SOLV 106 0.0000000000 - 336 107 TIP3 H2 -3.2310452285 -8.3226449634 0.4404672146 SOLV 106 0.0000000000 - 337 108 TIP3 OH2 -3.5006115204 -11.8173633933 -7.6042161636 SOLV 107 0.0000000000 - 338 108 TIP3 H1 -3.4791677383 -11.4353804862 -6.7146388216 SOLV 107 0.0000000000 - 339 108 TIP3 H2 -2.7096435939 -11.3976917734 -8.0042886642 SOLV 107 0.0000000000 - 340 109 TIP3 OH2 -6.1941237135 3.1134297323 -10.1074354843 SOLV 108 0.0000000000 - 341 109 TIP3 H1 -6.2469127182 3.9853330645 -10.5475351145 SOLV 108 0.0000000000 - 342 109 TIP3 H2 -6.5024118043 3.3253279066 -9.1968082128 SOLV 108 0.0000000000 - 343 110 TIP3 OH2 -7.4595552954 -10.0690246039 -10.9374585226 SOLV 109 0.0000000000 - 344 110 TIP3 H1 -7.6762460548 -9.4027959736 -10.2591161166 SOLV 109 0.0000000000 - 345 110 TIP3 H2 -6.6579159559 -10.4599362257 -10.5359731206 SOLV 109 0.0000000000 - 346 111 TIP3 OH2 2.1438659612 -9.5597398854 1.8015666834 SOLV 110 0.0000000000 - 347 111 TIP3 H1 1.1864179334 -9.3697348267 1.7067696195 SOLV 110 0.0000000000 - 348 111 TIP3 H2 2.3248708849 -9.8927357585 0.8991126378 SOLV 110 0.0000000000 - 349 112 TIP3 OH2 0.8697399595 -6.0939821905 -4.5393811778 SOLV 111 0.0000000000 - 350 112 TIP3 H1 0.0283700915 -6.5787283030 -4.5967339650 SOLV 111 0.0000000000 - 351 112 TIP3 H2 1.3436542731 -6.6019103376 -3.8480855966 SOLV 111 0.0000000000 - 352 113 TIP3 OH2 -9.3441256191 0.0114465899 -11.7219415840 SOLV 112 0.0000000000 - 353 113 TIP3 H1 -8.5045508587 0.2799587468 -11.2945055612 SOLV 112 0.0000000000 - 354 113 TIP3 H2 -8.9983441280 -0.7473065296 -12.2420457393 SOLV 112 0.0000000000 - 355 114 TIP3 OH2 -10.7790514513 -7.0350994318 -12.2942506931 SOLV 113 0.0000000000 - 356 114 TIP3 H1 -11.1909152102 -6.1567007874 -12.2311412582 SOLV 113 0.0000000000 - 357 114 TIP3 H2 -10.7868914441 -7.1935229772 -13.2575727193 SOLV 113 0.0000000000 - 358 115 TIP3 OH2 2.3727872095 4.4454385397 -2.0831577875 SOLV 114 0.0000000000 - 359 115 TIP3 H1 2.2034394054 4.9014642168 -2.9343178745 SOLV 114 0.0000000000 - 360 115 TIP3 H2 3.2757879893 4.1006513070 -2.2093788128 SOLV 114 0.0000000000 - 361 116 TIP3 OH2 -10.1242939154 -12.5308261295 -4.1420271361 SOLV 115 0.0000000000 - 362 116 TIP3 H1 -10.1233749182 -12.5211194363 -5.1208010243 SOLV 115 0.0000000000 - 363 116 TIP3 H2 -10.5022542385 -13.4257194066 -4.0018508620 SOLV 115 0.0000000000 - 364 117 TIP3 OH2 -11.3162249714 1.6059489283 -7.6768036482 SOLV 116 0.0000000000 - 365 117 TIP3 H1 -11.9066926534 1.9220226250 -6.9628616833 SOLV 116 0.0000000000 - 366 117 TIP3 H2 -11.4587017528 2.2901126790 -8.3651872794 SOLV 116 0.0000000000 - 367 118 TIP3 OH2 -11.7238525862 4.5132189926 3.9857178611 SOLV 117 0.0000000000 - 368 118 TIP3 H1 -11.2025413226 4.4079880325 4.8115168467 SOLV 117 0.0000000000 - 369 118 TIP3 H2 -11.6448737449 3.6059474999 3.6268982072 SOLV 117 0.0000000000 - 370 119 TIP3 OH2 -7.7014350946 2.4829494063 5.2208998522 SOLV 118 0.0000000000 - 371 119 TIP3 H1 -6.8934811800 1.9716669643 5.4094975178 SOLV 118 0.0000000000 - 372 119 TIP3 H2 -7.9286141809 2.1388257688 4.3328683240 SOLV 118 0.0000000000 - 373 120 TIP3 OH2 -3.4110592322 2.2873998424 -12.7266970000 SOLV 119 0.0000000000 - 374 120 TIP3 H1 -4.0800258574 1.5693223905 -12.7747830894 SOLV 119 0.0000000000 - 375 120 TIP3 H2 -3.0353341450 2.2110556402 -13.6256940159 SOLV 119 0.0000000000 - 376 121 TIP3 OH2 -1.1290135710 1.4762009204 4.3708992961 SOLV 120 0.0000000000 - 377 121 TIP3 H1 -1.2692597764 0.5950078475 4.7806055825 SOLV 120 0.0000000000 - 378 121 TIP3 H2 -0.3822327528 1.8141559827 4.8935663080 SOLV 120 0.0000000000 - 379 122 TIP3 OH2 1.0574122863 2.1507412143 -12.3163720621 SOLV 121 0.0000000000 - 380 122 TIP3 H1 1.2403264663 1.2090181123 -12.4241800505 SOLV 121 0.0000000000 - 381 122 TIP3 H2 1.7859009740 2.5734902409 -12.8026277896 SOLV 121 0.0000000000 - 382 123 TIP3 OH2 -11.9439683844 -2.1451909784 4.7994856640 SOLV 122 0.0000000000 - 383 123 TIP3 H1 -11.7133836589 -3.0940467099 4.7554883889 SOLV 122 0.0000000000 - 384 123 TIP3 H2 -12.8528730172 -2.1826433802 4.4356911067 SOLV 122 0.0000000000 - 385 124 TIP3 OH2 -8.2029299874 -2.2474298499 -12.6937524772 SOLV 123 0.0000000000 - 386 124 TIP3 H1 -7.5947031613 -2.6951219702 -12.0698315010 SOLV 123 0.0000000000 - 387 124 TIP3 H2 -8.0993750960 -2.8335644084 -13.4703482872 SOLV 123 0.0000000000 - 388 125 TIP3 OH2 -5.4855080091 -1.8332967488 4.3991448167 SOLV 124 0.0000000000 - 389 125 TIP3 H1 -5.7590683535 -1.4336550344 3.5402401156 SOLV 124 0.0000000000 - 390 125 TIP3 H2 -5.1140716517 -2.6884476767 4.1094622787 SOLV 124 0.0000000000 - 391 126 TIP3 OH2 -1.8181851416 -0.9623199098 -12.5987185925 SOLV 125 0.0000000000 - 392 126 TIP3 H1 -2.1535363491 -1.0308203983 -11.6759306996 SOLV 125 0.0000000000 - 393 126 TIP3 H2 -2.4717075358 -0.3789281608 -13.0071374580 SOLV 125 0.0000000000 - 394 127 TIP3 OH2 -11.2748110418 -4.8313189482 4.4515962392 SOLV 126 0.0000000000 - 395 127 TIP3 H1 -10.3671499958 -5.1454571851 4.3287353780 SOLV 126 0.0000000000 - 396 127 TIP3 H2 -11.3796803318 -4.8524351405 5.4254304830 SOLV 126 0.0000000000 - 397 128 TIP3 OH2 -6.7541493601 -3.7542543462 -10.9044867668 SOLV 127 0.0000000000 - 398 128 TIP3 H1 -7.2204847668 -4.2643735300 -10.2163094087 SOLV 127 0.0000000000 - 399 128 TIP3 H2 -6.3391854590 -4.4613478473 -11.4437998346 SOLV 127 0.0000000000 - 400 129 TIP3 OH2 -7.4054491278 -5.8518725247 1.8007436744 SOLV 128 0.0000000000 - 401 129 TIP3 H1 -8.1881997200 -5.2615708582 1.7804682045 SOLV 128 0.0000000000 - 402 129 TIP3 H2 -6.7983855668 -5.3855237548 1.1834876598 SOLV 128 0.0000000000 - 403 130 TIP3 OH2 -5.6563115199 -5.7063352074 -12.5151436535 SOLV 129 0.0000000000 - 404 130 TIP3 H1 -5.7041956994 -6.0860640608 -13.4016695130 SOLV 129 0.0000000000 - 405 130 TIP3 H2 -4.6816136628 -5.7079505077 -12.3619677680 SOLV 129 0.0000000000 - 406 131 TIP3 OH2 -2.1696035692 -3.2988988494 4.9743435316 SOLV 130 0.0000000000 - 407 131 TIP3 H1 -1.8831513981 -3.8250129714 4.2206235508 SOLV 130 0.0000000000 - 408 131 TIP3 H2 -2.5383351758 -3.9710192715 5.5758736898 SOLV 130 0.0000000000 - 409 132 TIP3 OH2 -6.8773379382 -8.4267837809 2.4991289709 SOLV 131 0.0000000000 - 410 132 TIP3 H1 -6.8139648850 -8.9232328042 1.6558642361 SOLV 131 0.0000000000 - 411 132 TIP3 H2 -7.0595318743 -7.5152314334 2.1704822452 SOLV 131 0.0000000000 - 412 133 TIP3 OH2 -6.6049079043 -9.7138399694 0.0354617087 SOLV 132 0.0000000000 - 413 133 TIP3 H1 -6.1383142766 -9.2199423337 -0.6692978557 SOLV 132 0.0000000000 - 414 133 TIP3 H2 -7.4966601668 -9.8362073095 -0.3544733981 SOLV 132 0.0000000000 - 415 134 TIP3 OH2 -5.5831069618 -4.5390420888 0.3220718014 SOLV 133 0.0000000000 - 416 134 TIP3 H1 -4.6301392780 -4.4363595316 0.2200893960 SOLV 133 0.0000000000 - 417 134 TIP3 H2 -5.9196211339 -3.8023736176 -0.2306508823 SOLV 133 0.0000000000 - 418 135 TIP3 OH2 -1.0023836657 -6.7001888434 4.9273711928 SOLV 134 0.0000000000 - 419 135 TIP3 H1 -0.6828883932 -7.5949008017 4.7228444155 SOLV 134 0.0000000000 - 420 135 TIP3 H2 -0.2033218587 -6.2479370054 5.2729313748 SOLV 134 0.0000000000 - 421 136 TIP3 OH2 0.5999438723 -3.7146165017 3.0416891435 SOLV 135 0.0000000000 - 422 136 TIP3 H1 0.3554588544 -2.8619459885 2.6548307626 SOLV 135 0.0000000000 - 423 136 TIP3 H2 1.5823220041 -3.6649419317 3.0071953933 SOLV 135 0.0000000000 - 424 137 TIP3 OH2 -8.4486712485 -7.7774693470 4.7829710076 SOLV 136 0.0000000000 - 425 137 TIP3 H1 -9.2755139023 -8.3038537664 4.7188064244 SOLV 136 0.0000000000 - 426 137 TIP3 H2 -8.0500042395 -7.9357077886 3.9052452635 SOLV 136 0.0000000000 - 427 138 TIP3 OH2 -5.8509077020 -12.3502614567 0.1465689234 SOLV 137 0.0000000000 - 428 138 TIP3 H1 -5.9998006119 -11.3830302680 0.2220186673 SOLV 137 0.0000000000 - 429 138 TIP3 H2 -6.1209129690 -12.4988343752 -0.7693831166 SOLV 137 0.0000000000 - 430 139 TIP3 OH2 -4.6026172936 -8.7403712887 4.0355599680 SOLV 138 0.0000000000 - 431 139 TIP3 H1 -5.0445135165 -8.9205726093 4.8875014333 SOLV 138 0.0000000000 - 432 139 TIP3 H2 -5.3925519511 -8.6944554015 3.4511683570 SOLV 138 0.0000000000 - 433 140 TIP3 OH2 -1.8268713029 -9.2174536033 3.7383781255 SOLV 139 0.0000000000 - 434 140 TIP3 H1 -2.7837862576 -9.2878246705 3.9264757939 SOLV 139 0.0000000000 - 435 140 TIP3 H2 -1.4379964070 -9.9123055001 4.3075284053 SOLV 139 0.0000000000 - 436 141 TIP3 OH2 -0.3513779945 -10.8636454073 5.4255349092 SOLV 140 0.0000000000 - 437 141 TIP3 H1 -0.6640373757 -11.7558563249 5.6123150231 SOLV 140 0.0000000000 - 438 141 TIP3 H2 -0.5939353754 -10.3881533808 6.2541044355 SOLV 140 0.0000000000 - 439 142 TIP3 OH2 -10.5089230947 -9.5789868399 4.6400885897 SOLV 141 0.0000000000 - 440 142 TIP3 H1 -10.5143491705 -10.3473465966 4.0327646840 SOLV 141 0.0000000000 - 441 142 TIP3 H2 -10.3980754347 -10.0496700796 5.4952650959 SOLV 141 0.0000000000 - 442 143 TIP3 OH2 -5.0868022502 -11.6179880186 4.8453343032 SOLV 142 0.0000000000 - 443 143 TIP3 H1 -4.8233869022 -11.4083371092 3.9372618955 SOLV 142 0.0000000000 - 444 143 TIP3 H2 -5.6904102711 -10.8790296204 5.0701267388 SOLV 142 0.0000000000 - 445 144 TIP3 OH2 -5.7369725875 5.6973847693 -11.2970709859 SOLV 143 0.0000000000 - 446 144 TIP3 H1 -4.8132537880 5.3794962148 -11.3679560082 SOLV 143 0.0000000000 - 447 144 TIP3 H2 -5.6131936529 6.5931302071 -10.9582387238 SOLV 143 0.0000000000 - 448 145 TIP3 OH2 -12.1139041721 0.0281633770 -11.5300562155 SOLV 144 0.0000000000 - 449 145 TIP3 H1 -11.1399180582 0.1663394965 -11.5404360959 SOLV 144 0.0000000000 - 450 145 TIP3 H2 -12.2262993953 -0.4740360093 -12.3436215630 SOLV 144 0.0000000000 - 451 146 TIP3 OH2 -12.5081339172 2.7011914773 -5.4516836127 SOLV 145 0.0000000000 - 452 146 TIP3 H1 -13.3189416463 2.2770793374 -5.1455964754 SOLV 145 0.0000000000 - 453 146 TIP3 H2 -12.1859245871 3.1315622259 -4.6378138918 SOLV 145 0.0000000000 - 454 147 TIP3 OH2 5.1188865518 3.8025856141 -1.9103244365 SOLV 146 0.0000000000 - 455 147 TIP3 H1 5.2504843497 4.5305674736 -1.2712199876 SOLV 146 0.0000000000 - 456 147 TIP3 H2 5.8895223607 3.9276801647 -2.4867928057 SOLV 146 0.0000000000 - 457 148 TIP3 OH2 4.5626123579 3.3972108812 1.0856695966 SOLV 147 0.0000000000 - 458 148 TIP3 H1 4.3867646188 2.8673274516 0.2983688196 SOLV 147 0.0000000000 - 459 148 TIP3 H2 4.8721495510 2.7314259655 1.7316696568 SOLV 147 0.0000000000 - 460 149 TIP3 OH2 2.9061067281 -0.8348206869 5.5706290113 SOLV 148 0.0000000000 - 461 149 TIP3 H1 2.0555364679 -0.6701653308 6.0289801164 SOLV 148 0.0000000000 - 462 149 TIP3 H2 3.4434962682 -0.1097550830 5.9481202319 SOLV 148 0.0000000000 - 463 150 TIP3 OH2 4.3384726920 -2.4192880368 -9.0106885910 SOLV 149 0.0000000000 - 464 150 TIP3 H1 5.0576469059 -1.7549528753 -8.9522371729 SOLV 149 0.0000000000 - 465 150 TIP3 H2 4.5393111838 -2.9928080186 -8.2423538042 SOLV 149 0.0000000000 - 466 151 TIP3 OH2 4.9339539274 -4.4658155588 -7.1754949171 SOLV 150 0.0000000000 - 467 151 TIP3 H1 4.0480542510 -4.7840491732 -6.8958382647 SOLV 150 0.0000000000 - 468 151 TIP3 H2 5.3910349967 -4.3120975200 -6.3240472592 SOLV 150 0.0000000000 - 469 152 TIP3 OH2 4.9840062578 -1.4174705413 -1.8710623791 SOLV 151 0.0000000000 - 470 152 TIP3 H1 5.2889471431 -2.1891915102 -2.3843762680 SOLV 151 0.0000000000 - 471 152 TIP3 H2 5.2186323813 -0.6635202996 -2.4494948856 SOLV 151 0.0000000000 - 472 153 TIP3 OH2 4.7218049814 -4.3871280603 -10.8339786580 SOLV 152 0.0000000000 - 473 153 TIP3 H1 4.0008162081 -4.1834080204 -11.4431511549 SOLV 152 0.0000000000 - 474 153 TIP3 H2 4.5896103925 -3.6802077630 -10.1610083053 SOLV 152 0.0000000000 - 475 154 TIP3 OH2 3.4311543608 -7.2256579564 -12.4611607580 SOLV 153 0.0000000000 - 476 154 TIP3 H1 3.1770748300 -6.6524147885 -13.2030700724 SOLV 153 0.0000000000 - 477 154 TIP3 H2 2.9150859135 -8.0373673417 -12.6711552530 SOLV 153 0.0000000000 - 478 155 TIP3 OH2 2.3694719934 -5.5645446579 -6.7851074228 SOLV 154 0.0000000000 - 479 155 TIP3 H1 2.2294529677 -6.4433653014 -7.1765536239 SOLV 154 0.0000000000 - 480 155 TIP3 H2 1.8592972824 -5.6484831673 -5.9466320784 SOLV 154 0.0000000000 - 481 156 TIP3 OH2 -12.8360902779 -3.9019393328 -2.6478920918 SOLV 155 0.0000000000 - 482 156 TIP3 H1 -12.6112686385 -3.8290181404 -3.5904144926 SOLV 155 0.0000000000 - 483 156 TIP3 H2 -11.9593376598 -4.0887438258 -2.2420206303 SOLV 155 0.0000000000 - 484 157 TIP3 OH2 3.3420168599 -3.6376371611 3.0381718435 SOLV 156 0.0000000000 - 485 157 TIP3 H1 3.8542097964 -4.4527532776 2.8350023528 SOLV 156 0.0000000000 - 486 157 TIP3 H2 3.9976137876 -2.9373702038 2.8759492230 SOLV 156 0.0000000000 - 487 158 TIP3 OH2 4.5893931884 -6.0442675306 2.7989626420 SOLV 157 0.0000000000 - 488 158 TIP3 H1 3.7067336327 -6.4311860289 2.9886590604 SOLV 157 0.0000000000 - 489 158 TIP3 H2 5.1628904642 -6.7752800067 3.1155493263 SOLV 157 0.0000000000 - 490 159 TIP3 OH2 1.8676348123 -9.3908333185 -12.7810827688 SOLV 158 0.0000000000 - 491 159 TIP3 H1 2.4095789731 -10.0504861230 -12.3101457130 SOLV 158 0.0000000000 - 492 159 TIP3 H2 0.9733956673 -9.5282444479 -12.4020205393 SOLV 158 0.0000000000 - 493 160 TIP3 OH2 2.1542568120 -7.9564635529 -8.4120548502 SOLV 159 0.0000000000 - 494 160 TIP3 H1 2.5183698972 -8.8631747226 -8.2882867704 SOLV 159 0.0000000000 - 495 160 TIP3 H2 2.8798568826 -7.5484297209 -8.9301191537 SOLV 159 0.0000000000 - 496 161 TIP3 OH2 2.5354234242 -7.6178133790 -2.7986085301 SOLV 160 0.0000000000 - 497 161 TIP3 H1 3.5010491085 -7.5289378674 -2.9620515064 SOLV 160 0.0000000000 - 498 161 TIP3 H2 2.5101771796 -7.4329149558 -1.8410044317 SOLV 160 0.0000000000 - 499 162 TIP3 OH2 2.8750641772 -6.7823771988 -0.1154025394 SOLV 161 0.0000000000 - 500 162 TIP3 H1 2.0537970625 -6.5471370043 0.3445435531 SOLV 161 0.0000000000 - 501 162 TIP3 H2 3.2723717050 -5.8967388120 -0.2735459625 SOLV 161 0.0000000000 - 502 163 TIP3 OH2 -12.6541557780 -8.5049632158 3.4141730277 SOLV 162 0.0000000000 - 503 163 TIP3 H1 -11.8734408320 -8.8211997772 3.9079264156 SOLV 162 0.0000000000 - 504 163 TIP3 H2 -13.3605849115 -8.7695995581 4.0427559276 SOLV 162 0.0000000000 - 505 164 TIP3 OH2 5.7844337056 -12.1955908924 4.8641763979 SOLV 163 0.0000000000 - 506 164 TIP3 H1 5.3414416588 -13.0564052950 4.7060605380 SOLV 163 0.0000000000 - 507 164 TIP3 H2 5.2664176731 -11.6104553117 4.2719230759 SOLV 163 0.0000000000 - 508 165 TIP3 OH2 3.0038680985 -10.5937685517 -7.9997263300 SOLV 164 0.0000000000 - 509 165 TIP3 H1 3.0348674110 -10.9902140001 -7.1065486694 SOLV 164 0.0000000000 - 510 165 TIP3 H2 2.8378978150 -11.3720766054 -8.5573651884 SOLV 164 0.0000000000 - 511 166 TIP3 OH2 -11.5875135639 -10.2221710211 -3.9669596538 SOLV 165 0.0000000000 - 512 166 TIP3 H1 -11.0882632124 -11.0610250934 -3.8902280799 SOLV 165 0.0000000000 - 513 166 TIP3 H2 -10.9658917895 -9.5946788667 -3.5632109954 SOLV 165 0.0000000000 - 514 167 TIP3 OH2 -13.3001289847 -6.5441439731 -3.2288577080 SOLV 166 0.0000000000 - 515 167 TIP3 H1 -12.4132537370 -6.7876101217 -3.5490752662 SOLV 166 0.0000000000 - 516 167 TIP3 H2 -13.1200477092 -5.6939373389 -2.7837719398 SOLV 166 0.0000000000 - 517 168 TIP3 OH2 4.3351592431 -10.6776009260 3.1321110660 SOLV 167 0.0000000000 - 518 168 TIP3 H1 3.4758622807 -10.2236788345 3.0110871501 SOLV 167 0.0000000000 - 519 168 TIP3 H2 4.2458257067 -11.3467632775 2.4171777682 SOLV 167 0.0000000000 - 520 169 TIP3 OH2 4.1401079611 -10.7012151049 -11.6440576936 SOLV 168 0.0000000000 - 521 169 TIP3 H1 4.6605520129 -10.9199199201 -12.4330194032 SOLV 168 0.0000000000 - 522 169 TIP3 H2 4.7740345772 -10.1219090682 -11.1725021380 SOLV 168 0.0000000000 - 523 170 TIP3 OH2 -13.3457808795 -11.0269612924 -9.4080934673 SOLV 169 0.0000000000 - 524 170 TIP3 H1 -13.2677604088 -10.9725217642 -8.4434149507 SOLV 169 0.0000000000 - 525 170 TIP3 H2 -12.8881364995 -10.2138748397 -9.7168548365 SOLV 169 0.0000000000 - 526 171 TIP3 OH2 1.7438269161 4.1031799520 -6.3801951951 SOLV 170 0.0000000000 - 527 171 TIP3 H1 2.4718562871 4.1723744093 -7.0287579409 SOLV 170 0.0000000000 - 528 171 TIP3 H2 2.0026261287 4.7336177675 -5.6870063179 SOLV 170 0.0000000000 - 529 172 TIP3 OH2 -11.3960881132 1.7597638406 3.5495205664 SOLV 171 0.0000000000 - 530 172 TIP3 H1 -11.7518248100 1.0213122335 3.0347409737 SOLV 171 0.0000000000 - 531 172 TIP3 H2 -11.9595608900 1.7183531461 4.3434269347 SOLV 171 0.0000000000 - 532 173 TIP3 OH2 -7.8253747035 2.3103830108 0.2410251799 SOLV 172 0.0000000000 - 533 173 TIP3 H1 -8.0959074477 3.2222960416 -0.0004553820 SOLV 172 0.0000000000 - 534 173 TIP3 H2 -6.8510591016 2.4240832114 0.2145643108 SOLV 172 0.0000000000 - 535 174 TIP3 OH2 -4.0895879734 3.8334135791 2.4803726891 SOLV 173 0.0000000000 - 536 174 TIP3 H1 -4.0357631820 3.3149239739 3.3124625580 SOLV 173 0.0000000000 - 537 174 TIP3 H2 -3.1944874982 4.2260162913 2.4813278908 SOLV 173 0.0000000000 - 538 175 TIP3 OH2 -1.5564114334 5.0919847889 2.3954490786 SOLV 174 0.0000000000 - 539 175 TIP3 H1 -0.7570572833 5.1165989528 1.8489255132 SOLV 174 0.0000000000 - 540 175 TIP3 H2 -1.1715066138 5.3094594673 3.2723349955 SOLV 174 0.0000000000 - 541 176 TIP3 OH2 3.7786116843 -12.4882055902 1.1817815737 SOLV 175 0.0000000000 - 542 176 TIP3 H1 3.1582251032 -11.9677174851 0.6268396265 SOLV 175 0.0000000000 - 543 176 TIP3 H2 3.2878461273 -13.3146920705 1.2905976043 SOLV 175 0.0000000000 - 544 177 TIP3 OH2 -11.1468846464 5.1471682171 0.4966519591 SOLV 176 0.0000000000 - 545 177 TIP3 H1 -12.1003430464 5.3433148604 0.4489140099 SOLV 176 0.0000000000 - 546 177 TIP3 H2 -10.8844098518 5.7435591386 1.2204502063 SOLV 176 0.0000000000 - 547 178 TIP3 OH2 -8.3928023648 4.9451017685 -0.3418107107 SOLV 177 0.0000000000 - 548 178 TIP3 H1 -9.3452672422 5.0885143905 -0.1743331652 SOLV 177 0.0000000000 - 549 178 TIP3 H2 -8.2703258827 5.3990385736 -1.2018024249 SOLV 177 0.0000000000 - 550 179 TIP3 OH2 -3.6520044854 4.5798897459 -1.6680634594 SOLV 178 0.0000000000 - 551 179 TIP3 H1 -4.1995800737 5.0178841093 -2.3463569221 SOLV 178 0.0000000000 - 552 179 TIP3 H2 -3.3693488886 5.3268425037 -1.1055480353 SOLV 178 0.0000000000 - 553 180 TIP3 OH2 1.3364975341 5.5713792044 0.1703398295 SOLV 179 0.0000000000 - 554 180 TIP3 H1 1.4219309256 6.4650357304 -0.2168483100 SOLV 179 0.0000000000 - 555 180 TIP3 H2 1.5847405798 5.0263497699 -0.6123167108 SOLV 179 0.0000000000 - 556 181 TIP3 OH2 -11.3370493842 3.8170085040 -3.1330019456 SOLV 180 0.0000000000 - 557 181 TIP3 H1 -11.4284745798 3.4034263374 -2.2552579984 SOLV 180 0.0000000000 - 558 181 TIP3 H2 -10.4716119809 3.4388720106 -3.4095856031 SOLV 180 0.0000000000 - 559 182 TIP3 OH2 -8.9987044766 2.6952020981 -3.9330380130 SOLV 181 0.0000000000 - 560 182 TIP3 H1 -9.0784365889 1.7356734255 -3.7197642727 SOLV 181 0.0000000000 - 561 182 TIP3 H2 -8.1067151987 2.8871763802 -3.5751763415 SOLV 181 0.0000000000 - 562 183 TIP3 OH2 -6.4196744528 2.8865246292 -2.8060754564 SOLV 182 0.0000000000 - 563 183 TIP3 H1 -6.2817347992 1.9575380532 -3.0923808941 SOLV 182 0.0000000000 - 564 183 TIP3 H2 -6.0838006051 2.8465256440 -1.8949681774 SOLV 182 0.0000000000 - 565 184 TIP3 OH2 -3.1737354055 -11.1863752943 -4.2349143660 SOLV 183 0.0000000000 - 566 184 TIP3 H1 -3.8968302100 -11.8428071358 -4.1880499074 SOLV 183 0.0000000000 - 567 184 TIP3 H2 -2.4138510266 -11.7226526898 -4.5577081201 SOLV 183 0.0000000000 - 568 185 TIP3 OH2 1.9549999566 -11.9538653070 -3.5224082148 SOLV 184 0.0000000000 - 569 185 TIP3 H1 2.6309080609 -11.9294177671 -4.2302645647 SOLV 184 0.0000000000 - 570 185 TIP3 H2 1.5556730230 -12.8303636205 -3.6831285809 SOLV 184 0.0000000000 - 571 186 TIP3 OH2 3.7012371487 -12.2066456349 -5.6949653939 SOLV 185 0.0000000000 - 572 186 TIP3 H1 4.2438510522 -13.0039756101 -5.6846985109 SOLV 185 0.0000000000 - 573 186 TIP3 H2 4.3900574262 -11.5006823942 -5.6966282230 SOLV 185 0.0000000000 - 574 187 TIP3 OH2 -10.6359346946 -12.8758486709 -6.8709662237 SOLV 186 0.0000000000 - 575 187 TIP3 H1 -11.5994197733 -13.0023812300 -6.8336663717 SOLV 186 0.0000000000 - 576 187 TIP3 H2 -10.3404523697 -13.7095664312 -7.2722053813 SOLV 186 0.0000000000 - 577 188 TIP3 OH2 -12.1817479188 -12.6981951572 -11.4023533045 SOLV 187 0.0000000000 - 578 188 TIP3 H1 -11.3672663881 -12.1547547730 -11.5031425984 SOLV 187 0.0000000000 - 579 188 TIP3 H2 -12.6076955374 -12.2594171175 -10.6422373420 SOLV 187 0.0000000000 - 580 189 TIP3 OH2 -6.3919763303 -11.7884583810 -6.8625143370 SOLV 188 0.0000000000 - 581 189 TIP3 H1 -5.5339369778 -12.0203539190 -7.2440867103 SOLV 188 0.0000000000 - 582 189 TIP3 H2 -6.2681735070 -12.1095202384 -5.9490401586 SOLV 188 0.0000000000 - 583 190 TIP3 OH2 -0.9948877975 -12.5065288028 -5.2583213074 SOLV 189 0.0000000000 - 584 190 TIP3 H1 -0.3512515761 -12.2680048729 -5.9361100999 SOLV 189 0.0000000000 - 585 190 TIP3 H2 -0.4816231079 -13.1215349624 -4.7058230033 SOLV 189 0.0000000000 - 586 191 TIP3 OH2 0.4980532806 -12.5022523330 -9.4572778470 SOLV 190 0.0000000000 - 587 191 TIP3 H1 -0.1299102599 -11.7838756377 -9.2364783440 SOLV 190 0.0000000000 - 588 191 TIP3 H2 0.7668934689 -12.8258732020 -8.5651505752 SOLV 190 0.0000000000 - 589 192 TIP3 OH2 -11.6807266877 3.5295431315 -9.6095127457 SOLV 191 0.0000000000 - 590 192 TIP3 H1 -12.5699156414 3.2558157528 -9.9156150215 SOLV 191 0.0000000000 - 591 192 TIP3 H2 -11.7311600601 4.4945497552 -9.7814865888 SOLV 191 0.0000000000 - 592 193 TIP3 OH2 -9.9153106996 -11.1916804446 -11.9062884813 SOLV 192 0.0000000000 - 593 193 TIP3 H1 -9.7189272827 -10.9407095460 -12.8245977476 SOLV 192 0.0000000000 - 594 193 TIP3 H2 -9.1007163500 -10.8998278208 -11.4542988742 SOLV 192 0.0000000000 - 595 194 TIP3 OH2 -4.9729712324 -10.4852638179 -9.6745388970 SOLV 193 0.0000000000 - 596 194 TIP3 H1 -4.6779531464 -11.0983505057 -8.9799551167 SOLV 193 0.0000000000 - 597 194 TIP3 H2 -4.9148250235 -9.6337153570 -9.1871431088 SOLV 193 0.0000000000 - 598 195 TIP3 OH2 -3.2165497672 4.6305540427 -11.3406543667 SOLV 194 0.0000000000 - 599 195 TIP3 H1 -2.2373317499 4.7041666115 -11.4377086186 SOLV 194 0.0000000000 - 600 195 TIP3 H2 -3.3529013048 3.8441249985 -11.9142450681 SOLV 194 0.0000000000 - 601 196 TIP3 OH2 3.6913099028 4.1379370808 -8.4038644373 SOLV 195 0.0000000000 - 602 196 TIP3 H1 3.5252355033 3.2054742978 -8.6882522735 SOLV 195 0.0000000000 - 603 196 TIP3 H2 3.4904232399 4.6129599146 -9.2344904689 SOLV 195 0.0000000000 - 604 197 TIP3 OH2 -10.4734792437 -11.7393373187 2.9764839872 SOLV 196 0.0000000000 - 605 197 TIP3 H1 -11.1744621975 -12.3961992694 2.8783679918 SOLV 196 0.0000000000 - 606 197 TIP3 H2 -9.8254321110 -12.2333794623 3.5261953082 SOLV 196 0.0000000000 - 607 198 TIP3 OH2 -8.6811857913 -13.1564972902 4.5387981871 SOLV 197 0.0000000000 - 608 198 TIP3 H1 -7.7337835508 -13.1250240677 4.7272023104 SOLV 197 0.0000000000 - 609 198 TIP3 H2 -8.8336414740 -14.1230816515 4.6114315806 SOLV 197 0.0000000000 - 610 199 TIP3 OH2 -10.1011844332 3.3286484934 -12.1214231859 SOLV 198 0.0000000000 - 611 199 TIP3 H1 -10.5248578277 3.8588610396 -11.4321660952 SOLV 198 0.0000000000 - 612 199 TIP3 H2 -9.8881707383 2.5190038801 -11.6400375262 SOLV 198 0.0000000000 - 613 200 TIP3 OH2 2.6465969394 2.4614057993 3.6276852008 SOLV 199 0.0000000000 - 614 200 TIP3 H1 1.7242441038 2.1876232780 3.7009419167 SOLV 199 0.0000000000 - 615 200 TIP3 H2 2.5808877714 3.4174260248 3.8354611168 SOLV 199 0.0000000000 - 616 201 TIP3 OH2 8.2360856826 -4.9310274307 -1.5544427216 SOLV 200 0.0000000000 - 617 201 TIP3 H1 8.3200096248 -5.5856913778 -0.8324952097 SOLV 200 0.0000000000 - 618 201 TIP3 H2 9.1730321328 -4.7740566657 -1.7896659779 SOLV 200 0.0000000000 - 619 202 TIP3 OH2 9.4471474391 -0.2947571938 -3.3994932172 SOLV 201 0.0000000000 - 620 202 TIP3 H1 9.1348652037 -1.1671275786 -3.7025884691 SOLV 201 0.0000000000 - 621 202 TIP3 H2 10.3950503724 -0.4749706187 -3.2269208165 SOLV 201 0.0000000000 - 622 203 TIP3 OH2 6.3308704688 -6.7657615403 -7.9570010550 SOLV 202 0.0000000000 - 623 203 TIP3 H1 6.0566347252 -5.8745897925 -7.6622698376 SOLV 202 0.0000000000 - 624 203 TIP3 H2 5.6008573161 -6.9672244946 -8.5658343017 SOLV 202 0.0000000000 - 625 204 TIP3 OH2 6.8343793468 -4.3387587077 -5.0557752134 SOLV 203 0.0000000000 - 626 204 TIP3 H1 7.1893402833 -5.2396447718 -4.9182590409 SOLV 203 0.0000000000 - 627 204 TIP3 H2 7.6223931195 -3.7862088159 -4.8471073202 SOLV 203 0.0000000000 - 628 205 TIP3 OH2 10.7026835480 -9.8224003631 -5.1849184732 SOLV 204 0.0000000000 - 629 205 TIP3 H1 11.3465039012 -9.2170336734 -5.5830783778 SOLV 204 0.0000000000 - 630 205 TIP3 H2 10.2173209281 -10.1361340669 -5.9698680600 SOLV 204 0.0000000000 - 631 206 TIP3 OH2 7.5890021288 -6.9687563090 -4.5133054443 SOLV 205 0.0000000000 - 632 206 TIP3 H1 8.1868810987 -7.4708009075 -3.9239823980 SOLV 205 0.0000000000 - 633 206 TIP3 H2 7.9586385258 -7.2290430597 -5.3843764559 SOLV 205 0.0000000000 - 634 207 TIP3 OH2 11.8278306133 -5.4247160937 -4.8260809888 SOLV 206 0.0000000000 - 635 207 TIP3 H1 12.6150231444 -5.7271912083 -4.3236515646 SOLV 206 0.0000000000 - 636 207 TIP3 H2 11.6544782878 -6.2261622951 -5.3549641848 SOLV 206 0.0000000000 - 637 208 TIP3 OH2 9.6335696944 -10.2127912914 -0.8293755226 SOLV 207 0.0000000000 - 638 208 TIP3 H1 9.3607697285 -9.6695326288 -1.5920891152 SOLV 207 0.0000000000 - 639 208 TIP3 H2 8.9446588826 -9.9680976038 -0.1737500909 SOLV 207 0.0000000000 - 640 209 TIP3 OH2 11.9931495708 -2.4334824974 -1.1027440885 SOLV 208 0.0000000000 - 641 209 TIP3 H1 11.5699137271 -1.7201769084 -0.5781623201 SOLV 208 0.0000000000 - 642 209 TIP3 H2 12.1931809406 -1.9232584853 -1.9186368405 SOLV 208 0.0000000000 - 643 210 TIP3 OH2 9.2766980397 -8.7192080950 -3.1638894629 SOLV 209 0.0000000000 - 644 210 TIP3 H1 9.9411856951 -8.2045571245 -2.6482715682 SOLV 209 0.0000000000 - 645 210 TIP3 H2 9.8590795651 -9.1661598651 -3.8268684613 SOLV 209 0.0000000000 - 646 211 TIP3 OH2 10.8178877170 -0.3187617599 0.1509234083 SOLV 210 0.0000000000 - 647 211 TIP3 H1 10.8896187327 0.6372132547 -0.0512820204 SOLV 210 0.0000000000 - 648 211 TIP3 H2 9.8552566689 -0.3832154813 0.3247663946 SOLV 210 0.0000000000 - 649 212 TIP3 OH2 6.5647234703 -0.7008921275 -9.1857996574 SOLV 211 0.0000000000 - 650 212 TIP3 H1 6.5042413322 -0.2136455573 -10.0311771593 SOLV 211 0.0000000000 - 651 212 TIP3 H2 6.7907640718 0.0253761357 -8.5658516789 SOLV 211 0.0000000000 - 652 213 TIP3 OH2 10.9183885443 -3.2745630711 -6.2843828201 SOLV 212 0.0000000000 - 653 213 TIP3 H1 10.7957159506 -3.5919047194 -7.2018895879 SOLV 212 0.0000000000 - 654 213 TIP3 H2 11.3689441365 -4.0393792946 -5.8640358179 SOLV 212 0.0000000000 - 655 214 TIP3 OH2 12.2087183460 -0.6713264869 -3.1404497286 SOLV 213 0.0000000000 - 656 214 TIP3 H1 12.4077584513 -0.9608169893 -4.0640500175 SOLV 213 0.0000000000 - 657 214 TIP3 H2 12.9654360637 -0.0690593997 -2.9747082140 SOLV 213 0.0000000000 - 658 215 TIP3 OH2 10.8757900912 -4.6145409374 -2.2902103436 SOLV 214 0.0000000000 - 659 215 TIP3 H1 11.3606779147 -4.7877469882 -3.1226421677 SOLV 214 0.0000000000 - 660 215 TIP3 H2 11.4038891402 -3.8716319028 -1.9097268171 SOLV 214 0.0000000000 - 661 216 TIP3 OH2 12.1595278877 -0.2056800446 2.5452335231 SOLV 215 0.0000000000 - 662 216 TIP3 H1 11.5484120112 0.5143302794 2.8048158893 SOLV 215 0.0000000000 - 663 216 TIP3 H2 11.8546533018 -0.3497461996 1.6275790055 SOLV 215 0.0000000000 - 664 217 TIP3 OH2 9.2109314687 -4.4175351938 2.0654359781 SOLV 216 0.0000000000 - 665 217 TIP3 H1 9.2897818165 -3.4901949809 2.3682345247 SOLV 216 0.0000000000 - 666 217 TIP3 H2 8.3199499632 -4.3911009341 1.6623934547 SOLV 216 0.0000000000 - 667 218 TIP3 OH2 10.2876833053 1.7487255788 2.8691440015 SOLV 217 0.0000000000 - 668 218 TIP3 H1 10.2817867855 2.0270002467 1.9337089459 SOLV 217 0.0000000000 - 669 218 TIP3 H2 9.3300151396 1.6475990903 3.0742505652 SOLV 217 0.0000000000 - 670 219 TIP3 OH2 10.2324193923 -4.2495778834 -8.8427491523 SOLV 218 0.0000000000 - 671 219 TIP3 H1 9.6179739032 -3.5905111025 -9.2351111718 SOLV 218 0.0000000000 - 672 219 TIP3 H2 9.6722884661 -5.0323008456 -8.8199027495 SOLV 218 0.0000000000 - 673 220 TIP3 OH2 5.9877984651 -1.8024596955 0.6036709220 SOLV 219 0.0000000000 - 674 220 TIP3 H1 5.6195071645 -1.7225861626 -0.3072083881 SOLV 219 0.0000000000 - 675 220 TIP3 H2 6.1886161617 -2.7612417027 0.6603300824 SOLV 219 0.0000000000 - 676 221 TIP3 OH2 6.1053158139 0.9030515681 -2.9800398925 SOLV 220 0.0000000000 - 677 221 TIP3 H1 7.0414331422 0.7575388961 -2.7794478433 SOLV 220 0.0000000000 - 678 221 TIP3 H2 5.8608230387 1.5927735612 -2.3430854726 SOLV 220 0.0000000000 - 679 222 TIP3 OH2 9.1066374211 3.3541753933 -6.6384244472 SOLV 221 0.0000000000 - 680 222 TIP3 H1 9.2948843608 2.9806820674 -5.7473417328 SOLV 221 0.0000000000 - 681 222 TIP3 H2 8.5014789171 2.6786619603 -7.0082675818 SOLV 221 0.0000000000 - 682 223 TIP3 OH2 8.2319659360 -0.2588514709 1.0155719410 SOLV 222 0.0000000000 - 683 223 TIP3 H1 8.5089622322 -0.6890533907 1.8487561794 SOLV 222 0.0000000000 - 684 223 TIP3 H2 7.4148246415 -0.7630779908 0.8187193163 SOLV 222 0.0000000000 - 685 224 TIP3 OH2 10.5528914063 -12.4332425241 -2.0624261226 SOLV 223 0.0000000000 - 686 224 TIP3 H1 10.0162465048 -12.3844591257 -2.8760626275 SOLV 223 0.0000000000 - 687 224 TIP3 H2 10.1748978759 -11.6845926184 -1.5588040801 SOLV 223 0.0000000000 - 688 225 TIP3 OH2 10.7565207309 -7.2810279907 -1.4027434751 SOLV 224 0.0000000000 - 689 225 TIP3 H1 10.1162592489 -7.1239624425 -0.6784280937 SOLV 224 0.0000000000 - 690 225 TIP3 H2 10.9371249373 -6.3737666010 -1.7135579974 SOLV 224 0.0000000000 - 691 226 TIP3 OH2 11.3709683081 -7.4610872952 -6.6900194012 SOLV 225 0.0000000000 - 692 226 TIP3 H1 10.3880144660 -7.4589450433 -6.6456801750 SOLV 225 0.0000000000 - 693 226 TIP3 H2 11.4954335980 -7.7247049778 -7.6258099034 SOLV 225 0.0000000000 - 694 227 TIP3 OH2 8.6980768842 -6.8555643615 0.3857368861 SOLV 226 0.0000000000 - 695 227 TIP3 H1 8.8707068871 -6.5387772996 1.2857082656 SOLV 226 0.0000000000 - 696 227 TIP3 H2 8.3225920644 -7.7451543547 0.5610110588 SOLV 226 0.0000000000 - 697 228 TIP3 OH2 12.2545300547 -8.8875887202 -12.6717406480 SOLV 227 0.0000000000 - 698 228 TIP3 H1 11.9600629678 -9.5277871550 -11.9945633580 SOLV 227 0.0000000000 - 699 228 TIP3 H2 11.6390432335 -9.0610050943 -13.3938432797 SOLV 227 0.0000000000 - 700 229 TIP3 OH2 5.5522065979 -10.2324343690 -5.8021269249 SOLV 228 0.0000000000 - 701 229 TIP3 H1 5.9910600770 -10.1874113455 -4.9225061320 SOLV 228 0.0000000000 - 702 229 TIP3 H2 5.7136287632 -9.3521405183 -6.1566570856 SOLV 228 0.0000000000 - 703 230 TIP3 OH2 6.0342829344 -9.1075103900 -10.3807365599 SOLV 229 0.0000000000 - 704 230 TIP3 H1 6.7747875097 -8.7074029686 -10.8849771620 SOLV 229 0.0000000000 - 705 230 TIP3 H2 5.5132497104 -8.3094488834 -10.1681370032 SOLV 229 0.0000000000 - 706 231 TIP3 OH2 8.6384072836 -7.7861614580 -6.8885654785 SOLV 230 0.0000000000 - 707 231 TIP3 H1 7.8633018907 -7.4769486541 -7.4142124118 SOLV 230 0.0000000000 - 708 231 TIP3 H2 8.6993340229 -8.7300329109 -7.1487768794 SOLV 230 0.0000000000 - 709 232 TIP3 OH2 11.9242180054 -7.9290989346 -9.3461662246 SOLV 231 0.0000000000 - 710 232 TIP3 H1 12.8862531750 -7.7825752645 -9.2816586649 SOLV 231 0.0000000000 - 711 232 TIP3 H2 11.6641097230 -7.2888844988 -10.0471221698 SOLV 231 0.0000000000 - 712 233 TIP3 OH2 11.1619566433 -6.5618565486 -11.5858940040 SOLV 232 0.0000000000 - 713 233 TIP3 H1 10.2610647927 -6.5922970782 -11.9364116826 SOLV 232 0.0000000000 - 714 233 TIP3 H2 11.6043431963 -7.2435601917 -12.1309503759 SOLV 232 0.0000000000 - 715 234 TIP3 OH2 8.9863077340 -1.9000882220 3.2915981905 SOLV 233 0.0000000000 - 716 234 TIP3 H1 9.6464361910 -2.0304273255 4.0024728287 SOLV 233 0.0000000000 - 717 234 TIP3 H2 8.1840101656 -1.7102241905 3.8174269218 SOLV 233 0.0000000000 - 718 235 TIP3 OH2 9.2457655665 -10.4191326865 -7.5163640479 SOLV 234 0.0000000000 - 719 235 TIP3 H1 8.8826819733 -11.2950381137 -7.2557827775 SOLV 234 0.0000000000 - 720 235 TIP3 H2 9.5085312776 -10.5956404471 -8.4307400189 SOLV 234 0.0000000000 - 721 236 TIP3 OH2 9.0784480531 -3.0127182741 -4.2606308017 SOLV 235 0.0000000000 - 722 236 TIP3 H1 9.6959916477 -3.0226121436 -5.0243865672 SOLV 235 0.0000000000 - 723 236 TIP3 H2 9.5748322883 -3.5125943152 -3.5964580071 SOLV 235 0.0000000000 - 724 237 TIP3 OH2 6.4544572290 -4.4281508876 1.3821458693 SOLV 236 0.0000000000 - 725 237 TIP3 H1 6.2593436846 -4.7513818503 2.2813626474 SOLV 236 0.0000000000 - 726 237 TIP3 H2 5.7926752561 -4.9236150019 0.8756270203 SOLV 236 0.0000000000 - 727 238 TIP3 OH2 11.6292107131 1.0884193304 -6.8349318161 SOLV 237 0.0000000000 - 728 238 TIP3 H1 11.8037675284 1.9058348767 -7.3345763313 SOLV 237 0.0000000000 - 729 238 TIP3 H2 10.7183084326 1.2135975081 -6.5557515325 SOLV 237 0.0000000000 - 730 239 TIP3 OH2 7.3841506260 -4.7917115889 -11.5422515736 SOLV 238 0.0000000000 - 731 239 TIP3 H1 7.8351542816 -4.0505868443 -11.0838372376 SOLV 238 0.0000000000 - 732 239 TIP3 H2 6.4734033312 -4.6907039457 -11.1876549648 SOLV 238 0.0000000000 - 733 240 TIP3 OH2 12.6824636514 -1.1982047797 -5.7219592847 SOLV 239 0.0000000000 - 734 240 TIP3 H1 12.3704401900 -0.4262826085 -6.2372951577 SOLV 239 0.0000000000 - 735 240 TIP3 H2 12.1094610903 -1.9103987069 -6.0590122261 SOLV 239 0.0000000000 - 736 241 TIP3 OH2 11.5903663461 3.8012075155 -7.7762520904 SOLV 240 0.0000000000 - 737 241 TIP3 H1 10.6761896474 3.7595944770 -7.4307343285 SOLV 240 0.0000000000 - 738 241 TIP3 H2 11.9496588448 4.5512398390 -7.2515450267 SOLV 240 0.0000000000 - 739 242 TIP3 OH2 7.6168872544 -9.3974387572 0.8020709693 SOLV 241 0.0000000000 - 740 242 TIP3 H1 6.6697812540 -9.1830466219 0.6665452353 SOLV 241 0.0000000000 - 741 242 TIP3 H2 7.5808780721 -10.0497004083 1.5237754081 SOLV 241 0.0000000000 - 742 243 TIP3 OH2 7.7677384073 2.3557236176 -0.7162782503 SOLV 242 0.0000000000 - 743 243 TIP3 H1 7.9766792802 1.5741685259 -0.1764990402 SOLV 242 0.0000000000 - 744 243 TIP3 H2 7.8883877341 3.0792282604 -0.0823108267 SOLV 242 0.0000000000 - 745 244 TIP3 OH2 13.3026052493 1.0729742278 -14.0520260514 SOLV 243 0.0000000000 - 746 244 TIP3 H1 13.1709786036 0.1088024435 -13.9684203823 SOLV 243 0.0000000000 - 747 244 TIP3 H2 13.2795467645 1.3647115130 -13.1324227713 SOLV 243 0.0000000000 - 748 245 TIP3 OH2 12.0663851036 0.5995144642 -10.9150625311 SOLV 244 0.0000000000 - 749 245 TIP3 H1 12.9574601848 0.2146230501 -10.8671270702 SOLV 244 0.0000000000 - 750 245 TIP3 H2 12.2429979351 1.5170867258 -10.6279558592 SOLV 244 0.0000000000 - 751 246 TIP3 OH2 8.4175805139 -2.5727416241 -10.0789471917 SOLV 245 0.0000000000 - 752 246 TIP3 H1 7.7457754757 -2.0388889354 -9.6015331573 SOLV 245 0.0000000000 - 753 246 TIP3 H2 8.9093876958 -1.8535128393 -10.5179029558 SOLV 245 0.0000000000 - 754 247 TIP3 OH2 12.6766769819 3.2155866434 -10.2279940998 SOLV 246 0.0000000000 - 755 247 TIP3 H1 12.4434720778 3.9764331393 -10.7936975734 SOLV 246 0.0000000000 - 756 247 TIP3 H2 12.2435521114 3.4542866532 -9.3752849542 SOLV 246 0.0000000000 - 757 248 TIP3 OH2 11.2171297132 -10.2995243926 -10.5029838052 SOLV 247 0.0000000000 - 758 248 TIP3 H1 11.3231312161 -9.4530300788 -10.0172278007 SOLV 247 0.0000000000 - 759 248 TIP3 H2 11.9827177703 -10.7991778842 -10.1459460375 SOLV 247 0.0000000000 - 760 249 TIP3 OH2 9.4697545393 -0.2493967049 -11.4382445324 SOLV 248 0.0000000000 - 761 249 TIP3 H1 10.3218107264 0.1434866752 -11.1375614379 SOLV 248 0.0000000000 - 762 249 TIP3 H2 9.8422047484 -0.9819641555 -11.9759367226 SOLV 248 0.0000000000 - 763 250 TIP3 OH2 7.7972946858 -7.5657971075 -11.9855685820 SOLV 249 0.0000000000 - 764 250 TIP3 H1 7.6816674824 -6.6012635721 -11.9150609130 SOLV 249 0.0000000000 - 765 250 TIP3 H2 8.0622178842 -7.6796319774 -12.9214749547 SOLV 249 0.0000000000 - 766 251 TIP3 OH2 8.5085755434 -12.3839636934 -4.0701741187 SOLV 250 0.0000000000 - 767 251 TIP3 H1 8.5767858723 -12.4302293643 -5.0436234934 SOLV 250 0.0000000000 - 768 251 TIP3 H2 8.0951596858 -13.2548424539 -3.8933334742 SOLV 250 0.0000000000 - 769 252 TIP3 OH2 7.1215649215 1.6210712021 -7.6609315018 SOLV 251 0.0000000000 - 770 252 TIP3 H1 6.5779600973 1.9871637552 -6.9402832067 SOLV 251 0.0000000000 - 771 252 TIP3 H2 6.9365466859 2.2492151422 -8.3947862773 SOLV 251 0.0000000000 - 772 253 TIP3 OH2 7.0220062125 4.6349921846 4.0073252546 SOLV 252 0.0000000000 - 773 253 TIP3 H1 7.5639952352 4.3447875472 4.7829334686 SOLV 252 0.0000000000 - 774 253 TIP3 H2 6.9392914400 3.7895716234 3.5403586919 SOLV 252 0.0000000000 - 775 254 TIP3 OH2 11.0264993388 3.0721206329 5.1589510713 SOLV 253 0.0000000000 - 776 254 TIP3 H1 11.8526539248 2.6027109563 5.3793655500 SOLV 253 0.0000000000 - 777 254 TIP3 H2 10.8060355810 2.6400800421 4.3074254151 SOLV 253 0.0000000000 - 778 255 TIP3 OH2 6.5445080915 -1.7866843828 4.6366777713 SOLV 254 0.0000000000 - 779 255 TIP3 H1 6.6140515927 -2.7616905122 4.5415289422 SOLV 254 0.0000000000 - 780 255 TIP3 H2 5.7798411569 -1.5845676813 4.0585159446 SOLV 254 0.0000000000 - 781 256 TIP3 OH2 10.6876663837 -2.3988873963 -12.4616967638 SOLV 255 0.0000000000 - 782 256 TIP3 H1 11.2060225094 -3.0241875809 -11.9229878540 SOLV 255 0.0000000000 - 783 256 TIP3 H2 11.3344149906 -2.1295743621 -13.1412675508 SOLV 255 0.0000000000 - 784 257 TIP3 OH2 12.7242295798 -2.6448560587 3.5212352677 SOLV 256 0.0000000000 - 785 257 TIP3 H1 12.5184577439 -1.8179951259 3.0214645274 SOLV 256 0.0000000000 - 786 257 TIP3 H2 13.2484047153 -3.1505640243 2.8702903770 SOLV 256 0.0000000000 - 787 258 TIP3 OH2 7.2381867096 -4.4022239755 4.3133993912 SOLV 257 0.0000000000 - 788 258 TIP3 H1 8.1193831454 -4.5497705083 3.9378425831 SOLV 257 0.0000000000 - 789 258 TIP3 H2 7.3657046489 -4.6300292287 5.2565596917 SOLV 257 0.0000000000 - 790 259 TIP3 OH2 12.1883483449 -4.1187018292 -10.8998367089 SOLV 258 0.0000000000 - 791 259 TIP3 H1 11.7324689287 -4.0350833705 -10.0407467555 SOLV 258 0.0000000000 - 792 259 TIP3 H2 11.8854986267 -5.0065108577 -11.1827644656 SOLV 258 0.0000000000 - 793 260 TIP3 OH2 11.7664847314 -5.4651470753 1.2454416677 SOLV 259 0.0000000000 - 794 260 TIP3 H1 10.9198035747 -5.0692205586 1.5381070288 SOLV 259 0.0000000000 - 795 260 TIP3 H2 11.8124326200 -5.1867163093 0.3206815692 SOLV 259 0.0000000000 - 796 261 TIP3 OH2 11.1199366361 -8.0026074816 2.1579950186 SOLV 260 0.0000000000 - 797 261 TIP3 H1 11.6096592121 -8.6285620613 1.5927823416 SOLV 260 0.0000000000 - 798 261 TIP3 H2 11.4995126916 -7.1516946634 1.8621076491 SOLV 260 0.0000000000 - 799 262 TIP3 OH2 12.1892475726 -9.4740183730 -0.0497131800 SOLV 261 0.0000000000 - 800 262 TIP3 H1 12.3578532046 -8.7613697784 -0.6854942553 SOLV 261 0.0000000000 - 801 262 TIP3 H2 11.2660108353 -9.7045131849 -0.2789107173 SOLV 261 0.0000000000 - 802 263 TIP3 OH2 10.3263009576 -7.8623864141 4.7451359008 SOLV 262 0.0000000000 - 803 263 TIP3 H1 9.5278513545 -8.4188712790 4.6743092284 SOLV 262 0.0000000000 - 804 263 TIP3 H2 10.6287282631 -7.8589340706 3.8051112040 SOLV 262 0.0000000000 - 805 264 TIP3 OH2 12.5112327086 -12.2751068342 -0.1045653072 SOLV 263 0.0000000000 - 806 264 TIP3 H1 12.6645645868 -11.3109760272 -0.0280817268 SOLV 263 0.0000000000 - 807 264 TIP3 H2 11.9642834953 -12.3210541986 -0.9105292753 SOLV 263 0.0000000000 - 808 265 TIP3 OH2 8.0383561611 -9.4678238115 4.7805537479 SOLV 264 0.0000000000 - 809 265 TIP3 H1 8.0280287925 -10.1820820711 4.1049686924 SOLV 264 0.0000000000 - 810 265 TIP3 H2 8.2704120809 -9.9997852216 5.5730964921 SOLV 264 0.0000000000 - 811 266 TIP3 OH2 12.6539462428 5.6544803700 -11.6822792866 SOLV 265 0.0000000000 - 812 266 TIP3 H1 13.5561633879 5.7740719329 -11.3196992495 SOLV 265 0.0000000000 - 813 266 TIP3 H2 12.2208399138 6.4721158339 -11.4031143685 SOLV 265 0.0000000000 - 814 267 TIP3 OH2 6.8097644282 0.2992035342 -11.8430539355 SOLV 266 0.0000000000 - 815 267 TIP3 H1 7.7790451850 0.2630721747 -11.6752953613 SOLV 266 0.0000000000 - 816 267 TIP3 H2 6.7415149988 -0.2720536914 -12.6165161652 SOLV 266 0.0000000000 - 817 268 TIP3 OH2 5.5702035251 4.9425621673 -6.6245133863 SOLV 267 0.0000000000 - 818 268 TIP3 H1 4.9540222270 4.6527570523 -7.3380814837 SOLV 267 0.0000000000 - 819 268 TIP3 H2 5.6614008673 4.1050079972 -6.1239293707 SOLV 267 0.0000000000 - 820 269 TIP3 OH2 6.1410269490 2.6097064741 -5.2621934233 SOLV 268 0.0000000000 - 821 269 TIP3 H1 5.8427236047 1.8162960295 -4.7769307894 SOLV 268 0.0000000000 - 822 269 TIP3 H2 6.6523935553 3.0441387800 -4.5559673253 SOLV 268 0.0000000000 - 823 270 TIP3 OH2 5.9241224292 -3.9466287536 -2.5307850640 SOLV 269 0.0000000000 - 824 270 TIP3 H1 6.1126036413 -4.0393902129 -3.4896436707 SOLV 269 0.0000000000 - 825 270 TIP3 H2 6.7938144581 -4.2258069554 -2.1549957463 SOLV 269 0.0000000000 - 826 271 TIP3 OH2 5.8344828144 -8.3968917592 3.4108928238 SOLV 270 0.0000000000 - 827 271 TIP3 H1 6.6311587826 -8.6568529796 3.9115935852 SOLV 270 0.0000000000 - 828 271 TIP3 H2 5.2955957592 -9.2127964262 3.4913705147 SOLV 270 0.0000000000 - 829 272 TIP3 OH2 6.9512114618 -10.1809173685 -3.4441189273 SOLV 271 0.0000000000 - 830 272 TIP3 H1 7.4463126350 -11.0144089627 -3.5993055817 SOLV 271 0.0000000000 - 831 272 TIP3 H2 7.6977898868 -9.5700671461 -3.2904836625 SOLV 271 0.0000000000 - 832 273 TIP3 OH2 5.2554691086 -7.1998111330 -2.9870834037 SOLV 272 0.0000000000 - 833 273 TIP3 H1 5.9799993950 -7.2412478324 -3.6401050727 SOLV 272 0.0000000000 - 834 273 TIP3 H2 5.5520845807 -6.4684002944 -2.4363865575 SOLV 272 0.0000000000 - 835 274 TIP3 OH2 5.7188538595 -11.4291719403 -8.9296179462 SOLV 273 0.0000000000 - 836 274 TIP3 H1 4.8755888334 -11.1995426562 -8.5055038194 SOLV 273 0.0000000000 - 837 274 TIP3 H2 5.9696676406 -10.5567550323 -9.3016005485 SOLV 273 0.0000000000 - 838 275 TIP3 OH2 5.3569556718 -12.9203253296 -1.0577767305 SOLV 274 0.0000000000 - 839 275 TIP3 H1 5.1076542529 -12.8298884149 -0.1247380154 SOLV 274 0.0000000000 - 840 275 TIP3 H2 5.2076362893 -12.0085378425 -1.3737411658 SOLV 274 0.0000000000 - 841 276 TIP3 OH2 7.7143483758 1.5892975832 3.8023464104 SOLV 275 0.0000000000 - 842 276 TIP3 H1 6.7908123879 1.5078605896 3.4827512316 SOLV 275 0.0000000000 - 843 276 TIP3 H2 7.6061651020 1.4413710992 4.7520804596 SOLV 275 0.0000000000 - 844 277 TIP3 OH2 11.0992198778 2.3970774644 0.2370141899 SOLV 276 0.0000000000 - 845 277 TIP3 H1 10.8564671139 3.2888846210 -0.0928170450 SOLV 276 0.0000000000 - 846 277 TIP3 H2 12.0584585970 2.4823003886 0.2663633849 SOLV 276 0.0000000000 - 847 278 TIP3 OH2 8.1300866974 5.3124095492 0.3927066126 SOLV 277 0.0000000000 - 848 278 TIP3 H1 7.2630821992 5.5846376248 0.0277901438 SOLV 277 0.0000000000 - 849 278 TIP3 H2 8.1753885216 5.8825651861 1.1830616590 SOLV 277 0.0000000000 - 850 279 TIP3 OH2 10.7533997497 5.0161350536 -0.4413125719 SOLV 278 0.0000000000 - 851 279 TIP3 H1 9.8247234265 5.1621965925 -0.1533930028 SOLV 278 0.0000000000 - 852 279 TIP3 H2 10.7328589579 5.4450389860 -1.3268553965 SOLV 278 0.0000000000 - 853 280 TIP3 OH2 7.6704399947 3.7020044551 -3.1452928882 SOLV 279 0.0000000000 - 854 280 TIP3 H1 7.7421774725 3.3056761304 -2.2465952873 SOLV 279 0.0000000000 - 855 280 TIP3 H2 8.4671640676 3.2912277137 -3.5540026448 SOLV 279 0.0000000000 - 856 281 TIP3 OH2 9.7467574196 2.3073301418 -4.2097525243 SOLV 280 0.0000000000 - 857 281 TIP3 H1 9.6239947750 1.3730232717 -3.9190648846 SOLV 280 0.0000000000 - 858 281 TIP3 H2 10.6531295925 2.4848761339 -3.8616592443 SOLV 280 0.0000000000 - 859 282 TIP3 OH2 12.2611918305 2.7511601550 -3.1876192534 SOLV 281 0.0000000000 - 860 282 TIP3 H1 12.9425849784 2.0871945328 -2.9723178851 SOLV 281 0.0000000000 - 861 282 TIP3 H2 12.6507675355 3.5633946934 -2.8446276078 SOLV 281 0.0000000000 - 862 283 TIP3 OH2 8.4549792328 -12.9596595451 -6.7928774244 SOLV 282 0.0000000000 - 863 283 TIP3 H1 7.5966148094 -13.1547336695 -7.2225173682 SOLV 282 0.0000000000 - 864 283 TIP3 H2 8.8222078795 -13.8583560898 -6.7882794647 SOLV 282 0.0000000000 - 865 284 TIP3 OH2 6.7054802285 -12.8670228409 -11.1664042207 SOLV 283 0.0000000000 - 866 284 TIP3 H1 7.4769379112 -12.2783162790 -11.3210338197 SOLV 283 0.0000000000 - 867 284 TIP3 H2 6.2445212289 -12.3706536841 -10.4678912206 SOLV 283 0.0000000000 - 868 285 TIP3 OH2 13.1626216872 -12.7709681798 -6.3544040707 SOLV 284 0.0000000000 - 869 285 TIP3 H1 13.4890908809 -11.8490397277 -6.3722593639 SOLV 284 0.0000000000 - 870 285 TIP3 H2 12.4314220700 -12.7212348412 -5.7172146762 SOLV 284 0.0000000000 - 871 286 TIP3 OH2 6.7354991694 3.3012630513 -9.7388911693 SOLV 285 0.0000000000 - 872 286 TIP3 H1 6.0525823384 3.0756807036 -10.3854987858 SOLV 285 0.0000000000 - 873 286 TIP3 H2 6.7566057041 4.2757466827 -9.8288564325 SOLV 285 0.0000000000 - 874 287 TIP3 OH2 8.8949761661 -11.3135880930 -11.5920381201 SOLV 286 0.0000000000 - 875 287 TIP3 H1 9.1185834334 -11.2846331196 -12.5299807712 SOLV 286 0.0000000000 - 876 287 TIP3 H2 9.7125495512 -10.9740086221 -11.1754515892 SOLV 286 0.0000000000 - 877 288 TIP3 OH2 8.0319780372 -11.5657163723 2.9989740561 SOLV 287 0.0000000000 - 878 288 TIP3 H1 7.2762031842 -12.1183016827 3.2512888166 SOLV 287 0.0000000000 - 879 288 TIP3 H2 8.7613773496 -12.0502863222 3.4382371777 SOLV 287 0.0000000000 - 880 289 TIP3 OH2 9.9078788350 -12.9949068975 4.5481535233 SOLV 288 0.0000000000 - 881 289 TIP3 H1 10.8305174068 -12.9802673711 4.2567110778 SOLV 288 0.0000000000 - 882 289 TIP3 H2 9.7762719619 -13.9649827166 4.6283149036 SOLV 288 0.0000000000 - 883 290 TIP3 OH2 8.5817223366 3.5217433024 -12.1265344356 SOLV 289 0.0000000000 - 884 290 TIP3 H1 8.1856910698 4.2489000841 -11.6294215389 SOLV 289 0.0000000000 - 885 290 TIP3 H2 8.6513554220 2.8313559103 -11.4550115699 SOLV 289 0.0000000000 - 886 291 TIP3 OH2 -13.2577110801 11.8399436861 -7.5534762909 SOLV 290 0.0000000000 - 887 291 TIP3 H1 -13.5214744591 12.7274781057 -7.2256183567 SOLV 290 0.0000000000 - 888 291 TIP3 H2 -13.9277418035 11.2919486631 -7.1093740824 SOLV 290 0.0000000000 - 889 292 TIP3 OH2 4.6906291424 8.4629158341 -1.6337201613 SOLV 291 0.0000000000 - 890 292 TIP3 H1 4.8800879345 9.2062181171 -1.0228559055 SOLV 291 0.0000000000 - 891 292 TIP3 H2 5.3055384106 8.6654679825 -2.3707629545 SOLV 291 0.0000000000 - 892 293 TIP3 OH2 -1.3602260562 11.3581849191 -2.6688399299 SOLV 292 0.0000000000 - 893 293 TIP3 H1 -1.1385602183 10.4165483441 -2.5491303210 SOLV 292 0.0000000000 - 894 293 TIP3 H2 -1.3976753735 11.4206747231 -3.6476586470 SOLV 292 0.0000000000 - 895 294 TIP3 OH2 -7.4614625466 9.4078652563 -5.3120024153 SOLV 293 0.0000000000 - 896 294 TIP3 H1 -7.5069757903 10.3202650116 -5.6760453091 SOLV 293 0.0000000000 - 897 294 TIP3 H2 -8.1388527387 8.9690787685 -5.8584996247 SOLV 293 0.0000000000 - 898 295 TIP3 OH2 0.0452756481 9.5607480549 -6.9643725493 SOLV 294 0.0000000000 - 899 295 TIP3 H1 0.4452949157 9.3265177238 -6.0937997141 SOLV 294 0.0000000000 - 900 295 TIP3 H2 0.7851651161 10.0096488037 -7.4086459133 SOLV 294 0.0000000000 - 901 296 TIP3 OH2 -11.0285491110 11.8843595870 -4.2813077426 SOLV 295 0.0000000000 - 902 296 TIP3 H1 -10.3581816373 11.2600365303 -3.9286333965 SOLV 295 0.0000000000 - 903 296 TIP3 H2 -11.0254044615 11.6376403414 -5.2258644881 SOLV 295 0.0000000000 - 904 297 TIP3 OH2 5.1579194184 10.2861122652 0.3980708384 SOLV 296 0.0000000000 - 905 297 TIP3 H1 4.4037847812 10.8780362849 0.1899039440 SOLV 296 0.0000000000 - 906 297 TIP3 H2 5.3368203196 10.5258474745 1.3275447484 SOLV 296 0.0000000000 - 907 298 TIP3 OH2 -9.1191085601 8.4656032737 -1.0081591563 SOLV 297 0.0000000000 - 908 298 TIP3 H1 -9.3365166595 9.1765008717 -1.6431977041 SOLV 297 0.0000000000 - 909 298 TIP3 H2 -9.8392163619 8.5558980900 -0.3499823253 SOLV 297 0.0000000000 - 910 299 TIP3 OH2 0.9016963680 9.3809912712 -4.3848679982 SOLV 298 0.0000000000 - 911 299 TIP3 H1 0.2663876521 9.0896916248 -3.6967901663 SOLV 298 0.0000000000 - 912 299 TIP3 H2 1.6013757460 9.8065098922 -3.8512530567 SOLV 298 0.0000000000 - 913 300 TIP3 OH2 -9.0901808734 10.2264049857 -3.1902110385 SOLV 299 0.0000000000 - 914 300 TIP3 H1 -8.5238849207 10.8340054905 -2.6658788024 SOLV 299 0.0000000000 - 915 300 TIP3 H2 -8.4446582301 9.8609828535 -3.8319803127 SOLV 299 0.0000000000 - 916 301 TIP3 OH2 1.9853548645 8.0643082909 -0.8631184051 SOLV 300 0.0000000000 - 917 301 TIP3 H1 1.3720775695 8.2740354255 -1.5820812445 SOLV 300 0.0000000000 - 918 301 TIP3 H2 2.8608513794 8.1641570498 -1.2934671449 SOLV 300 0.0000000000 - 919 302 TIP3 OH2 -5.5705133986 5.4588908259 -3.5475662061 SOLV 301 0.0000000000 - 920 302 TIP3 H1 -5.8767275564 4.5328382578 -3.4383120320 SOLV 301 0.0000000000 - 921 302 TIP3 H2 -6.3697181516 5.9387397638 -3.2357196563 SOLV 301 0.0000000000 - 922 303 TIP3 OH2 -3.4133480173 12.7953161368 -12.5823008320 SOLV 302 0.0000000000 - 923 303 TIP3 H1 -3.0063290368 13.3921242923 -11.9444544242 SOLV 302 0.0000000000 - 924 303 TIP3 H2 -2.6704783123 12.2655357993 -12.8903210574 SOLV 302 0.0000000000 - 925 304 TIP3 OH2 0.9760969496 13.3500983812 1.0742015216 SOLV 303 0.0000000000 - 926 304 TIP3 H1 0.6427285129 14.1984126439 1.3962952211 SOLV 303 0.0000000000 - 927 304 TIP3 H2 0.1585433884 12.9821618744 0.6638150421 SOLV 303 0.0000000000 - 928 305 TIP3 OH2 3.1446892458 5.6642802014 -10.7050402560 SOLV 304 0.0000000000 - 929 305 TIP3 H1 2.2462404969 5.8804076072 -10.3808753033 SOLV 304 0.0000000000 - 930 305 TIP3 H2 3.4432522483 6.5242090366 -11.0614326398 SOLV 304 0.0000000000 - 931 306 TIP3 OH2 2.2229748017 11.6950666107 3.0275175933 SOLV 305 0.0000000000 - 932 306 TIP3 H1 1.6416929037 12.1188151426 2.3708697631 SOLV 305 0.0000000000 - 933 306 TIP3 H2 2.1696368422 10.7570807366 2.7574778347 SOLV 305 0.0000000000 - 934 307 TIP3 OH2 -7.9710586799 6.5046061958 -2.5811240871 SOLV 306 0.0000000000 - 935 307 TIP3 H1 -8.7276829466 6.4297171207 -3.2020082145 SOLV 306 0.0000000000 - 936 307 TIP3 H2 -8.2557593823 7.2926580615 -2.0731213900 SOLV 306 0.0000000000 - 937 308 TIP3 OH2 -3.2482939903 6.2958232531 0.5226335221 SOLV 307 0.0000000000 - 938 308 TIP3 H1 -2.7828666422 5.8436050916 1.2543976703 SOLV 307 0.0000000000 - 939 308 TIP3 H2 -4.1908659098 6.1686196233 0.7663374282 SOLV 307 0.0000000000 - 940 309 TIP3 OH2 -0.3346170320 10.3120960906 1.5746281154 SOLV 308 0.0000000000 - 941 309 TIP3 H1 -0.9676761818 10.1488112291 2.3119838548 SOLV 308 0.0000000000 - 942 309 TIP3 H2 -0.7985698134 10.9812403413 1.0299120276 SOLV 308 0.0000000000 - 943 310 TIP3 OH2 -3.3220315034 8.8621944483 -11.9001401096 SOLV 309 0.0000000000 - 944 310 TIP3 H1 -3.8850175488 8.6099025351 -11.1428260993 SOLV 309 0.0000000000 - 945 310 TIP3 H2 -3.9847691566 8.9469238721 -12.6051280127 SOLV 309 0.0000000000 - 946 311 TIP3 OH2 -7.8655945916 11.9327310031 -1.4427461654 SOLV 310 0.0000000000 - 947 311 TIP3 H1 -8.5269715313 11.8064574168 -0.7216432271 SOLV 310 0.0000000000 - 948 311 TIP3 H2 -7.9873230110 12.8773690589 -1.6656942299 SOLV 310 0.0000000000 - 949 312 TIP3 OH2 -8.0712986246 11.7681124132 -6.4805948942 SOLV 311 0.0000000000 - 950 312 TIP3 H1 -9.0288194028 11.6440945785 -6.6231461526 SOLV 311 0.0000000000 - 951 312 TIP3 H2 -7.7373929685 11.6271174835 -7.3883559742 SOLV 311 0.0000000000 - 952 313 TIP3 OH2 -2.4966623858 12.2652944089 -7.7567673963 SOLV 312 0.0000000000 - 953 313 TIP3 H1 -2.7406049454 13.2059913053 -7.7866650881 SOLV 312 0.0000000000 - 954 313 TIP3 H2 -1.7948545187 12.1927493463 -8.4334275570 SOLV 312 0.0000000000 - 955 314 TIP3 OH2 -3.1099481274 12.4004372222 3.0641421333 SOLV 313 0.0000000000 - 956 314 TIP3 H1 -3.7085025218 11.7822930554 3.5355712713 SOLV 313 0.0000000000 - 957 314 TIP3 H2 -2.3333466380 12.3770509801 3.6463086280 SOLV 313 0.0000000000 - 958 315 TIP3 OH2 -1.3822356644 11.2923135420 -5.3764557028 SOLV 314 0.0000000000 - 959 315 TIP3 H1 -1.9131007748 11.7388172530 -6.0650823344 SOLV 314 0.0000000000 - 960 315 TIP3 H2 -0.9913128390 10.5759561909 -5.9185556468 SOLV 314 0.0000000000 - 961 316 TIP3 OH2 -9.8558528570 11.2764120589 0.3428975214 SOLV 315 0.0000000000 - 962 316 TIP3 H1 -10.5446778952 11.8434429029 0.7002558736 SOLV 315 0.0000000000 - 963 316 TIP3 H2 -10.1614294060 10.3903257972 0.6240884602 SOLV 315 0.0000000000 - 964 317 TIP3 OH2 -6.0149742791 9.0458129874 -13.1930200556 SOLV 316 0.0000000000 - 965 317 TIP3 H1 -6.6272078144 8.8380609819 -12.4647403610 SOLV 316 0.0000000000 - 966 317 TIP3 H2 -6.5041286069 9.7660519838 -13.6349087879 SOLV 316 0.0000000000 - 967 318 TIP3 OH2 -13.0540461401 8.6547941777 -6.4238600215 SOLV 317 0.0000000000 - 968 318 TIP3 H1 -13.6568837326 8.8407468079 -5.6933522407 SOLV 317 0.0000000000 - 969 318 TIP3 H2 -12.2091727077 8.7298440822 -5.9278603779 SOLV 317 0.0000000000 - 970 319 TIP3 OH2 -12.4532284261 10.0487949733 -10.5002316157 SOLV 318 0.0000000000 - 971 319 TIP3 H1 -11.6517836499 10.5234866476 -10.7950898244 SOLV 318 0.0000000000 - 972 319 TIP3 H2 -13.0323906048 10.2074124879 -11.2583811136 SOLV 318 0.0000000000 - 973 320 TIP3 OH2 -1.2467279158 12.2618693502 -0.0860450247 SOLV 319 0.0000000000 - 974 320 TIP3 H1 -1.1954615007 12.0304297068 -1.0405579624 SOLV 319 0.0000000000 - 975 320 TIP3 H2 -2.2153088182 12.2430970406 0.0293762858 SOLV 319 0.0000000000 - 976 321 TIP3 OH2 -4.6581072419 8.9703491850 -5.8401810841 SOLV 320 0.0000000000 - 977 321 TIP3 H1 -5.5665231449 9.0886694620 -5.4896922064 SOLV 320 0.0000000000 - 978 321 TIP3 H2 -4.1624984180 8.7071775025 -5.0408678259 SOLV 320 0.0000000000 - 979 322 TIP3 OH2 -10.6620246646 11.1854247526 -7.0310480464 SOLV 321 0.0000000000 - 980 322 TIP3 H1 -11.5741145872 11.2835688676 -7.3885602413 SOLV 321 0.0000000000 - 981 322 TIP3 H2 -10.4873372435 10.2309018653 -7.1664629251 SOLV 321 0.0000000000 - 982 323 TIP3 OH2 -7.2475018754 10.9261173295 -8.9694120029 SOLV 322 0.0000000000 - 983 323 TIP3 H1 -6.2872562431 10.9170490264 -8.7748683646 SOLV 322 0.0000000000 - 984 323 TIP3 H2 -7.2964290286 11.5034348728 -9.7674227930 SOLV 322 0.0000000000 - 985 324 TIP3 OH2 -0.8570121500 8.6602820229 -2.4065753649 SOLV 323 0.0000000000 - 986 324 TIP3 H1 -1.2859725703 8.6522896922 -1.5233724982 SOLV 323 0.0000000000 - 987 324 TIP3 H2 -1.5511443365 8.2125693836 -2.9354993929 SOLV 323 0.0000000000 - 988 325 TIP3 OH2 -7.5687600871 12.1934149995 -11.3194114074 SOLV 324 0.0000000000 - 989 325 TIP3 H1 -8.4126466431 12.0935157698 -11.7774204027 SOLV 324 0.0000000000 - 990 325 TIP3 H2 -7.0699984685 12.7820645185 -11.9203099968 SOLV 324 0.0000000000 - 991 326 TIP3 OH2 -4.5143719421 11.8004193173 -3.6508524140 SOLV 325 0.0000000000 - 992 326 TIP3 H1 -3.6210935356 11.4356181605 -3.6489063153 SOLV 325 0.0000000000 - 993 326 TIP3 H2 -4.9408171339 11.2719078918 -2.9443607508 SOLV 325 0.0000000000 - 994 327 TIP3 OH2 -9.6662425949 8.4816556276 -7.0758934576 SOLV 326 0.0000000000 - 995 327 TIP3 H1 -10.0790383752 7.6186105066 -6.8609565421 SOLV 326 0.0000000000 - 996 327 TIP3 H2 -9.2125029030 8.2637924011 -7.8982269740 SOLV 326 0.0000000000 - 997 328 TIP3 OH2 -5.5187670781 10.5577655461 -1.4340220031 SOLV 327 0.0000000000 - 998 328 TIP3 H1 -6.2965423368 11.1545701697 -1.3568830863 SOLV 327 0.0000000000 - 999 328 TIP3 H2 -4.9166056934 10.8920406250 -0.7334505574 SOLV 327 0.0000000000 - 1000 329 TIP3 OH2 -0.7271703769 9.3210516869 -10.8647217199 SOLV 328 0.0000000000 - 1001 329 TIP3 H1 -1.5468479800 9.1345296450 -11.3765651201 SOLV 328 0.0000000000 - 1002 329 TIP3 H2 -0.8380867392 10.2591246878 -10.6249136949 SOLV 328 0.0000000000 - 1003 330 TIP3 OH2 -0.3899877997 11.9138470538 -9.6694996238 SOLV 329 0.0000000000 - 1004 330 TIP3 H1 0.4275286439 11.5075497725 -9.3294927290 SOLV 329 0.0000000000 - 1005 330 TIP3 H2 -0.1076290464 12.8424773725 -9.8222665802 SOLV 329 0.0000000000 - 1006 331 TIP3 OH2 4.1561119590 11.8391572742 -10.0421316661 SOLV 330 0.0000000000 - 1007 331 TIP3 H1 3.9459838569 11.6615400368 -10.9903027057 SOLV 330 0.0000000000 - 1008 331 TIP3 H2 3.8682626462 12.7794493589 -9.9867605236 SOLV 330 0.0000000000 - 1009 332 TIP3 OH2 -10.9841256468 8.8461204374 1.0840237403 SOLV 331 0.0000000000 - 1010 332 TIP3 H1 -11.8339302338 9.1659738044 1.4202720195 SOLV 331 0.0000000000 - 1011 332 TIP3 H2 -10.8233074143 8.0867866199 1.6848254369 SOLV 331 0.0000000000 - 1012 333 TIP3 OH2 -2.1653910145 8.7655221229 0.0245233846 SOLV 332 0.0000000000 - 1013 333 TIP3 H1 -1.4769744627 8.8425652667 0.7047128397 SOLV 332 0.0000000000 - 1014 333 TIP3 H2 -2.5668542812 7.8879887345 0.2221049581 SOLV 332 0.0000000000 - 1015 334 TIP3 OH2 -1.3874192059 7.9196714849 -8.5839449844 SOLV 333 0.0000000000 - 1016 334 TIP3 H1 -1.1909970377 8.3791924549 -9.4284284487 SOLV 333 0.0000000000 - 1017 334 TIP3 H2 -0.9396246667 8.5173416568 -7.9440468845 SOLV 333 0.0000000000 - 1018 335 TIP3 OH2 -4.6247641812 10.5138276770 -8.1780297279 SOLV 334 0.0000000000 - 1019 335 TIP3 H1 -3.8938459876 11.1597367242 -8.0806052432 SOLV 334 0.0000000000 - 1020 335 TIP3 H2 -4.6257455331 10.1112931562 -7.2834178801 SOLV 334 0.0000000000 - 1021 336 TIP3 OH2 -3.7198305878 11.1216632124 0.5484325318 SOLV 335 0.0000000000 - 1022 336 TIP3 H1 -3.5690261645 11.3721706582 1.4788457991 SOLV 335 0.0000000000 - 1023 336 TIP3 H2 -3.2599915396 10.2617193027 0.4680563561 SOLV 335 0.0000000000 - 1024 337 TIP3 OH2 -3.8448641914 7.1223336444 -7.6915793514 SOLV 336 0.0000000000 - 1025 337 TIP3 H1 -4.0243867684 7.8364980884 -7.0403565096 SOLV 336 0.0000000000 - 1026 337 TIP3 H2 -2.9296040989 7.3555292991 -7.9781550638 SOLV 336 0.0000000000 - 1027 338 TIP3 OH2 -7.6308724222 8.8003450317 -10.8153094408 SOLV 337 0.0000000000 - 1028 338 TIP3 H1 -7.7643099423 9.6198189751 -10.3035759263 SOLV 337 0.0000000000 - 1029 338 TIP3 H2 -6.7770914592 8.5097053187 -10.4333722376 SOLV 337 0.0000000000 - 1030 339 TIP3 OH2 2.0928177656 9.1284686169 1.7068592505 SOLV 338 0.0000000000 - 1031 339 TIP3 H1 1.1752486841 9.4728036361 1.6528001933 SOLV 338 0.0000000000 - 1032 339 TIP3 H2 2.1719796508 8.7339237217 0.8154937294 SOLV 338 0.0000000000 - 1033 340 TIP3 OH2 1.0305674363 12.5773295276 -4.4544531947 SOLV 339 0.0000000000 - 1034 340 TIP3 H1 0.2776728762 11.9885331967 -4.6608471243 SOLV 339 0.0000000000 - 1035 340 TIP3 H2 1.5771857612 11.9948770976 -3.8824670585 SOLV 339 0.0000000000 - 1036 341 TIP3 OH2 -11.1328916794 11.8150871101 -12.1687483164 SOLV 340 0.0000000000 - 1037 341 TIP3 H1 -11.5086626618 12.6850558033 -11.9287841138 SOLV 340 0.0000000000 - 1038 341 TIP3 H2 -10.9197938478 11.9497012853 -13.1020569700 SOLV 340 0.0000000000 - 1039 342 TIP3 OH2 -10.3393631541 6.2989201313 -3.9538308393 SOLV 341 0.0000000000 - 1040 342 TIP3 H1 -10.4216134025 6.1814547874 -4.9234985198 SOLV 341 0.0000000000 - 1041 342 TIP3 H2 -10.8101197771 5.5050858466 -3.6271879690 SOLV 341 0.0000000000 - 1042 343 TIP3 OH2 -7.3081044905 12.9228337748 1.6945843543 SOLV 342 0.0000000000 - 1043 343 TIP3 H1 -7.9224025632 13.5765746359 2.0390971428 SOLV 342 0.0000000000 - 1044 343 TIP3 H2 -6.7321402419 13.4704355796 1.1215376575 SOLV 342 0.0000000000 - 1045 344 TIP3 OH2 -6.0250478245 13.3046617863 -13.3628408956 SOLV 343 0.0000000000 - 1046 344 TIP3 H1 -6.3166852909 12.4739092203 -13.7922545993 SOLV 343 0.0000000000 - 1047 344 TIP3 H2 -5.0968108770 13.1094055292 -13.1065556686 SOLV 343 0.0000000000 - 1048 345 TIP3 OH2 -6.9654267339 10.3647494896 2.5270984546 SOLV 344 0.0000000000 - 1049 345 TIP3 H1 -6.8788307077 9.7765466025 1.7497523899 SOLV 344 0.0000000000 - 1050 345 TIP3 H2 -7.0868611522 11.2450453148 2.0976452003 SOLV 344 0.0000000000 - 1051 346 TIP3 OH2 -6.6931071554 8.7336240612 0.2360902489 SOLV 345 0.0000000000 - 1052 346 TIP3 H1 -6.1822922491 9.2277487360 -0.4402930624 SOLV 345 0.0000000000 - 1053 346 TIP3 H2 -7.5690106190 8.6750746069 -0.2013206645 SOLV 345 0.0000000000 - 1054 347 TIP3 OH2 -0.8106395895 11.7407756741 4.9489053555 SOLV 346 0.0000000000 - 1055 347 TIP3 H1 -0.9631118400 10.8075468461 4.7162776086 SOLV 346 0.0000000000 - 1056 347 TIP3 H2 0.1359284903 11.8277364794 4.7664411980 SOLV 346 0.0000000000 - 1057 348 TIP3 OH2 -8.6125456447 11.0716813489 4.6463656989 SOLV 347 0.0000000000 - 1058 348 TIP3 H1 -9.3805024383 10.4593033481 4.6431228706 SOLV 347 0.0000000000 - 1059 348 TIP3 H2 -8.1385045631 10.7810388189 3.8348887714 SOLV 347 0.0000000000 - 1060 349 TIP3 OH2 -6.0352442814 6.1474114233 0.8138787549 SOLV 348 0.0000000000 - 1061 349 TIP3 H1 -6.2468093320 7.0914297722 0.6347275425 SOLV 348 0.0000000000 - 1062 349 TIP3 H2 -6.7882482397 5.6958547578 0.3848608351 SOLV 348 0.0000000000 - 1063 350 TIP3 OH2 -4.6129935241 10.2833311266 4.0267240994 SOLV 349 0.0000000000 - 1064 350 TIP3 H1 -5.0154121851 10.0498904598 4.8845122544 SOLV 349 0.0000000000 - 1065 350 TIP3 H2 -5.4194385166 10.2668536189 3.4686447097 SOLV 349 0.0000000000 - 1066 351 TIP3 OH2 -1.9901225955 9.5220581959 3.5355437433 SOLV 350 0.0000000000 - 1067 351 TIP3 H1 -2.9319269540 9.6024747803 3.7972084927 SOLV 350 0.0000000000 - 1068 351 TIP3 H2 -1.6277125514 8.9019937134 4.2002670403 SOLV 350 0.0000000000 - 1069 352 TIP3 OH2 -0.3128678098 8.3705003896 5.4228085889 SOLV 351 0.0000000000 - 1070 352 TIP3 H1 -0.3250350851 7.3985540741 5.2927923427 SOLV 351 0.0000000000 - 1071 352 TIP3 H2 -0.5535275687 8.4750251834 6.3662114962 SOLV 351 0.0000000000 - 1072 353 TIP3 OH2 -10.5277161121 9.0107341684 4.6456406478 SOLV 352 0.0000000000 - 1073 353 TIP3 H1 -10.5752935756 8.2320210584 4.0650989874 SOLV 352 0.0000000000 - 1074 353 TIP3 H2 -10.3974726437 8.5792355389 5.5178032224 SOLV 352 0.0000000000 - 1075 354 TIP3 OH2 -6.2619826161 5.4540117942 3.4338722168 SOLV 353 0.0000000000 - 1076 354 TIP3 H1 -5.6460300669 4.7063515694 3.3392306230 SOLV 353 0.0000000000 - 1077 354 TIP3 H2 -6.2366538622 5.7804385975 2.5090317786 SOLV 353 0.0000000000 - 1078 355 TIP3 OH2 -5.4283880421 6.9964202654 5.5830378849 SOLV 354 0.0000000000 - 1079 355 TIP3 H1 -5.7276608063 6.4896196197 4.7985797725 SOLV 354 0.0000000000 - 1080 355 TIP3 H2 -5.9548828495 7.8212121771 5.5018829651 SOLV 354 0.0000000000 - 1081 356 TIP3 OH2 3.5791594580 11.1779346187 -12.6663770044 SOLV 355 0.0000000000 - 1082 356 TIP3 H1 4.1878366230 10.7499544321 -13.2792086452 SOLV 355 0.0000000000 - 1083 356 TIP3 H2 2.7854628910 10.6018793367 -12.7106017498 SOLV 355 0.0000000000 - 1084 357 TIP3 OH2 1.3713933791 13.2121024604 -7.2154926470 SOLV 356 0.0000000000 - 1085 357 TIP3 H1 1.6888536817 12.3423894755 -7.5206096526 SOLV 356 0.0000000000 - 1086 357 TIP3 H2 1.5611560902 13.1707936411 -6.2591565299 SOLV 356 0.0000000000 - 1087 358 TIP3 OH2 4.6043344165 12.4287520808 4.1687032196 SOLV 357 0.0000000000 - 1088 358 TIP3 H1 3.7336232128 12.2727905595 3.7354017214 SOLV 357 0.0000000000 - 1089 358 TIP3 H2 5.1279183550 11.6948092903 3.7809870755 SOLV 357 0.0000000000 - 1090 359 TIP3 OH2 1.5871089094 9.1978278648 -12.6307079982 SOLV 358 0.0000000000 - 1091 359 TIP3 H1 2.2412438512 8.5191260481 -12.3876128562 SOLV 358 0.0000000000 - 1092 359 TIP3 H2 0.9126897310 9.1127131214 -11.9254800695 SOLV 358 0.0000000000 - 1093 360 TIP3 OH2 2.0754155144 10.7364595030 -8.5231378911 SOLV 359 0.0000000000 - 1094 360 TIP3 H1 2.3621563583 9.7914383207 -8.5249473190 SOLV 359 0.0000000000 - 1095 360 TIP3 H2 2.8396358220 11.1218391667 -8.9993326791 SOLV 359 0.0000000000 - 1096 361 TIP3 OH2 2.6069807502 10.9434431752 -2.8464380712 SOLV 360 0.0000000000 - 1097 361 TIP3 H1 3.5346704285 11.2617220917 -2.9670287207 SOLV 360 0.0000000000 - 1098 361 TIP3 H2 2.5663792990 10.9759002816 -1.8739291176 SOLV 360 0.0000000000 - 1099 362 TIP3 OH2 2.9740840075 11.9586036656 -0.2548617582 SOLV 361 0.0000000000 - 1100 362 TIP3 H1 2.1747170715 12.3599069251 0.1424311145 SOLV 361 0.0000000000 - 1101 362 TIP3 H2 3.3005885120 12.6674307688 -0.8282154452 SOLV 361 0.0000000000 - 1102 363 TIP3 OH2 -12.5167475944 10.6572632871 3.7229733566 SOLV 362 0.0000000000 - 1103 363 TIP3 H1 -11.8112242825 10.0800930611 4.0700641232 SOLV 362 0.0000000000 - 1104 363 TIP3 H2 -13.2451070933 10.4727680954 4.3430192884 SOLV 362 0.0000000000 - 1105 364 TIP3 OH2 5.0229361683 6.1639270658 5.0994157342 SOLV 363 0.0000000000 - 1106 364 TIP3 H1 5.7774827449 5.6809305569 4.6969538592 SOLV 363 0.0000000000 - 1107 364 TIP3 H2 4.9041213346 6.8935479678 4.4493444964 SOLV 363 0.0000000000 - 1108 365 TIP3 OH2 2.8948855370 8.1172266489 -8.4661572306 SOLV 364 0.0000000000 - 1109 365 TIP3 H1 3.0934166251 7.6879678880 -7.6060626260 SOLV 364 0.0000000000 - 1110 365 TIP3 H2 2.2222422867 7.4871535368 -8.8063311152 SOLV 364 0.0000000000 - 1111 366 TIP3 OH2 -11.5267287383 8.7845522454 -4.1834309115 SOLV 365 0.0000000000 - 1112 366 TIP3 H1 -11.0384042655 7.9673710656 -3.9638011857 SOLV 365 0.0000000000 - 1113 366 TIP3 H2 -11.3244681650 9.3490502984 -3.4282142860 SOLV 365 0.0000000000 - 1114 367 TIP3 OH2 -12.8041124649 11.1682067774 -2.1347646714 SOLV 366 0.0000000000 - 1115 367 TIP3 H1 -12.2540480452 11.5335060208 -2.8534329569 SOLV 366 0.0000000000 - 1116 367 TIP3 H2 -13.5696995227 11.7480184861 -2.1300967209 SOLV 366 0.0000000000 - 1117 368 TIP3 OH2 4.3474346162 7.9915042668 3.1492096865 SOLV 367 0.0000000000 - 1118 368 TIP3 H1 3.5011250051 8.4860825599 3.1659447598 SOLV 367 0.0000000000 - 1119 368 TIP3 H2 4.1175032406 7.3154374117 2.4765580824 SOLV 367 0.0000000000 - 1120 369 TIP3 OH2 4.2880423876 8.0652394367 -11.8316502374 SOLV 368 0.0000000000 - 1121 369 TIP3 H1 4.8695960515 8.1114519879 -12.6154031909 SOLV 368 0.0000000000 - 1122 369 TIP3 H2 4.8008492923 8.6160972547 -11.2110545792 SOLV 368 0.0000000000 - 1123 370 TIP3 OH2 -13.4545021714 8.0321783538 -9.0520114965 SOLV 369 0.0000000000 - 1124 370 TIP3 H1 -13.2695146189 8.2799533850 -8.1208647306 SOLV 369 0.0000000000 - 1125 370 TIP3 H2 -13.0504990264 8.7987371878 -9.5261420620 SOLV 369 0.0000000000 - 1126 371 TIP3 OH2 3.6066052954 5.8262028460 1.6471340770 SOLV 370 0.0000000000 - 1127 371 TIP3 H1 2.7529870908 5.7577091880 1.1588747597 SOLV 370 0.0000000000 - 1128 371 TIP3 H2 3.9628816873 4.9155186219 1.4902009699 SOLV 370 0.0000000000 - 1129 372 TIP3 OH2 -2.8758926648 7.5728698541 -4.0483902006 SOLV 371 0.0000000000 - 1130 372 TIP3 H1 -3.4436535874 6.8049285171 -3.8952589760 SOLV 371 0.0000000000 - 1131 372 TIP3 H2 -2.1488913760 7.1796118515 -4.5828091593 SOLV 371 0.0000000000 - 1132 373 TIP3 OH2 1.8814232253 6.0151822507 -4.3257452129 SOLV 372 0.0000000000 - 1133 373 TIP3 H1 2.4733100008 6.5549913856 -4.8908616667 SOLV 372 0.0000000000 - 1134 373 TIP3 H2 1.0034641438 6.3798172959 -4.5419809185 SOLV 372 0.0000000000 - 1135 374 TIP3 OH2 3.7093173911 6.9731211660 -6.1292688308 SOLV 373 0.0000000000 - 1136 374 TIP3 H1 4.3821038693 6.2721213618 -6.2523402574 SOLV 373 0.0000000000 - 1137 374 TIP3 H2 4.2889950694 7.7495182686 -5.9560528278 SOLV 373 0.0000000000 - 1138 375 TIP3 OH2 -10.7368253629 5.8927540322 -6.6508035504 SOLV 374 0.0000000000 - 1139 375 TIP3 H1 -11.6283113529 5.6059907201 -6.8930151825 SOLV 374 0.0000000000 - 1140 375 TIP3 H2 -10.2429026730 5.0453891219 -6.7306756878 SOLV 374 0.0000000000 - 1141 376 TIP3 OH2 -11.9813995009 6.1258269854 -10.3632509456 SOLV 375 0.0000000000 - 1142 376 TIP3 H1 -11.2506871966 6.6321653127 -10.7956963537 SOLV 375 0.0000000000 - 1143 376 TIP3 H2 -12.4102175760 6.8248798854 -9.8261553105 SOLV 375 0.0000000000 - 1144 377 TIP3 OH2 -5.9074459539 5.6592660210 -6.3781895963 SOLV 376 0.0000000000 - 1145 377 TIP3 H1 -5.1851011893 6.1709657446 -6.7820183917 SOLV 376 0.0000000000 - 1146 377 TIP3 H2 -5.6838438704 5.6803836505 -5.4308092292 SOLV 376 0.0000000000 - 1147 378 TIP3 OH2 -0.8182850686 6.3098768036 -5.3416066064 SOLV 377 0.0000000000 - 1148 378 TIP3 H1 -0.6619215240 6.0773848335 -6.2651437120 SOLV 377 0.0000000000 - 1149 378 TIP3 H2 -1.0878860890 5.4353530895 -4.9693998557 SOLV 377 0.0000000000 - 1150 379 TIP3 OH2 0.9054115017 6.3872521986 -9.1718031540 SOLV 378 0.0000000000 - 1151 379 TIP3 H1 0.0618641895 6.8714674692 -9.0973514606 SOLV 378 0.0000000000 - 1152 379 TIP3 H2 0.5747242209 5.4770165825 -8.9972900144 SOLV 378 0.0000000000 - 1153 380 TIP3 OH2 -9.9663046736 7.5114854757 -11.5838914992 SOLV 379 0.0000000000 - 1154 380 TIP3 H1 -9.7886408351 7.4448837627 -12.5283964776 SOLV 379 0.0000000000 - 1155 380 TIP3 H2 -9.1528007728 7.9590233749 -11.2697245294 SOLV 379 0.0000000000 - 1156 381 TIP3 OH2 -5.1201869343 8.3211933493 -9.7992081141 SOLV 380 0.0000000000 - 1157 381 TIP3 H1 -4.7576731284 7.7326190328 -9.1046762696 SOLV 380 0.0000000000 - 1158 381 TIP3 H2 -4.9809742091 9.1862775705 -9.3531333424 SOLV 380 0.0000000000 - 1159 382 TIP3 OH2 -10.6192356728 6.7351612507 2.8267371364 SOLV 381 0.0000000000 - 1160 382 TIP3 H1 -11.1706814922 6.0202152160 3.2126991128 SOLV 381 0.0000000000 - 1161 382 TIP3 H2 -9.7769506432 6.5284107840 3.2913358892 SOLV 381 0.0000000000 - 1162 383 TIP3 OH2 -8.6885374882 5.9621161345 4.5824149283 SOLV 382 0.0000000000 - 1163 383 TIP3 H1 -7.8116596253 5.7489990201 4.1892338352 SOLV 382 0.0000000000 - 1164 383 TIP3 H2 -8.9167593486 5.1156573393 5.0158278652 SOLV 382 0.0000000000 - 1165 384 TIP3 OH2 -0.0746165863 5.7037584520 4.6880067858 SOLV 383 0.0000000000 - 1166 384 TIP3 H1 -0.2224356926 5.1721784550 5.5024198874 SOLV 383 0.0000000000 - 1167 384 TIP3 H2 0.8729295500 5.5151547990 4.5156912850 SOLV 383 0.0000000000 - 1168 385 TIP3 OH2 6.2462772541 13.0179566179 -8.1437514975 SOLV 384 0.0000000000 - 1169 385 TIP3 H1 6.1060156377 13.9478419555 -8.4371621609 SOLV 384 0.0000000000 - 1170 385 TIP3 H2 5.5847335717 12.5607628981 -8.6864241952 SOLV 384 0.0000000000 - 1171 386 TIP3 OH2 10.8305288935 9.1730028585 -5.2295144184 SOLV 385 0.0000000000 - 1172 386 TIP3 H1 11.0879180103 9.9899946245 -5.7013103026 SOLV 385 0.0000000000 - 1173 386 TIP3 H2 10.2350646294 8.7747112627 -5.8899216417 SOLV 385 0.0000000000 - 1174 387 TIP3 OH2 7.5128983437 12.0342679492 -4.1501560137 SOLV 386 0.0000000000 - 1175 387 TIP3 H1 8.0333140276 11.3346817211 -3.7095623609 SOLV 386 0.0000000000 - 1176 387 TIP3 H2 7.5711216891 11.7414988102 -5.0777650223 SOLV 386 0.0000000000 - 1177 388 TIP3 OH2 9.8468496474 8.5527662716 -0.9387842320 SOLV 387 0.0000000000 - 1178 388 TIP3 H1 9.5129802828 9.1550198366 -1.6290906736 SOLV 387 0.0000000000 - 1179 388 TIP3 H2 9.1046491945 8.5989889990 -0.2970247149 SOLV 387 0.0000000000 - 1180 389 TIP3 OH2 9.2016979164 10.0280237594 -3.2079884067 SOLV 388 0.0000000000 - 1181 389 TIP3 H1 9.7523225316 10.6989757753 -2.7291398027 SOLV 388 0.0000000000 - 1182 389 TIP3 H2 9.8606012096 9.6695974500 -3.8477542770 SOLV 388 0.0000000000 - 1183 390 TIP3 OH2 10.5332016960 6.5262726650 -2.6764552528 SOLV 389 0.0000000000 - 1184 390 TIP3 H1 9.7261669447 6.5489795427 -3.2247819442 SOLV 389 0.0000000000 - 1185 390 TIP3 H2 10.3899963650 7.3031636551 -2.1007044265 SOLV 389 0.0000000000 - 1186 391 TIP3 OH2 10.4079567979 11.8277060842 -1.6462077538 SOLV 390 0.0000000000 - 1187 391 TIP3 H1 9.9083637573 11.7760980757 -0.7991366314 SOLV 390 0.0000000000 - 1188 391 TIP3 H2 10.5322324097 12.7921313541 -1.7417884061 SOLV 390 0.0000000000 - 1189 392 TIP3 OH2 11.0018591387 11.3084680012 -6.8739303026 SOLV 391 0.0000000000 - 1190 392 TIP3 H1 10.0299517131 11.3795808979 -6.8525069867 SOLV 391 0.0000000000 - 1191 392 TIP3 H2 11.1780619004 11.3239792764 -7.8407832806 SOLV 391 0.0000000000 - 1192 393 TIP3 OH2 8.8577996262 11.4613961861 0.5941288531 SOLV 392 0.0000000000 - 1193 393 TIP3 H1 9.0767723167 11.4834444288 1.5323106894 SOLV 392 0.0000000000 - 1194 393 TIP3 H2 8.3595970474 10.6252636321 0.5299415678 SOLV 392 0.0000000000 - 1195 394 TIP3 OH2 12.3794857115 9.2274007220 -12.7537821797 SOLV 393 0.0000000000 - 1196 394 TIP3 H1 11.8724471230 8.9498396365 -11.9742622979 SOLV 393 0.0000000000 - 1197 394 TIP3 H2 11.7759511470 9.8590954238 -13.1952136408 SOLV 393 0.0000000000 - 1198 395 TIP3 OH2 5.5789461366 8.9124278288 -5.9471711217 SOLV 394 0.0000000000 - 1199 395 TIP3 H1 6.0101427246 8.9409932865 -5.0682265642 SOLV 394 0.0000000000 - 1200 395 TIP3 H2 6.2594161464 8.5515753184 -6.5288601092 SOLV 394 0.0000000000 - 1201 396 TIP3 OH2 6.0328621783 9.9126034941 -10.5094355016 SOLV 395 0.0000000000 - 1202 396 TIP3 H1 6.7427030672 10.4107760138 -10.9636019293 SOLV 395 0.0000000000 - 1203 396 TIP3 H2 5.4136946105 10.6348511514 -10.2773612668 SOLV 395 0.0000000000 - 1204 397 TIP3 OH2 8.2227685176 11.2055246001 -6.8165219552 SOLV 396 0.0000000000 - 1205 397 TIP3 H1 7.4676100629 11.4352692652 -7.3900531376 SOLV 396 0.0000000000 - 1206 397 TIP3 H2 8.3160444437 10.2394281359 -6.9722437527 SOLV 396 0.0000000000 - 1207 398 TIP3 OH2 11.7286070419 11.1284473556 -9.5004043299 SOLV 397 0.0000000000 - 1208 398 TIP3 H1 12.6404977909 11.4577081425 -9.3538246753 SOLV 397 0.0000000000 - 1209 398 TIP3 H2 11.4603532635 11.5853143056 -10.3318200953 SOLV 397 0.0000000000 - 1210 399 TIP3 OH2 10.6866943042 11.9257416785 -11.8450190558 SOLV 398 0.0000000000 - 1211 399 TIP3 H1 9.7159255261 11.8484069183 -11.8091183129 SOLV 398 0.0000000000 - 1212 399 TIP3 H2 10.8670762712 11.8790561458 -12.7954784133 SOLV 398 0.0000000000 - 1213 400 TIP3 OH2 8.9310461427 8.5441475830 -7.2869017589 SOLV 399 0.0000000000 - 1214 400 TIP3 H1 8.6411996954 7.6281257288 -7.0728629954 SOLV 399 0.0000000000 - 1215 400 TIP3 H2 9.2226529003 8.4301290672 -8.2033338327 SOLV 399 0.0000000000 - 1216 401 TIP3 OH2 7.6254286765 8.9523044018 0.6246116567 SOLV 400 0.0000000000 - 1217 401 TIP3 H1 6.7117155629 9.2860320313 0.5090765395 SOLV 400 0.0000000000 - 1218 401 TIP3 H2 7.5330574245 8.3368537819 1.3704583286 SOLV 400 0.0000000000 - 1219 402 TIP3 OH2 11.1757601182 8.5441832642 -10.3723168027 SOLV 401 0.0000000000 - 1220 402 TIP3 H1 11.2240428033 9.4723546292 -10.0486745587 SOLV 401 0.0000000000 - 1221 402 TIP3 H2 11.9062704589 8.1519576952 -9.8472870278 SOLV 401 0.0000000000 - 1222 403 TIP3 OH2 7.8524237839 11.7413749831 -11.9082379613 SOLV 402 0.0000000000 - 1223 403 TIP3 H1 7.4406968948 12.5885006568 -11.6282602298 SOLV 402 0.0000000000 - 1224 403 TIP3 H2 7.8048291453 11.8255211944 -12.8692908534 SOLV 402 0.0000000000 - 1225 404 TIP3 OH2 8.0790281534 6.3681962188 -3.9487385320 SOLV 403 0.0000000000 - 1226 404 TIP3 H1 8.1273861549 6.2295458158 -4.9180802373 SOLV 403 0.0000000000 - 1227 404 TIP3 H2 7.8537876802 5.4694059582 -3.6338268732 SOLV 403 0.0000000000 - 1228 405 TIP3 OH2 11.3441720760 13.1116276747 1.7573774358 SOLV 404 0.0000000000 - 1229 405 TIP3 H1 10.5327927482 13.5735348890 1.5261624357 SOLV 404 0.0000000000 - 1230 405 TIP3 H2 11.9756281771 13.5781576894 1.1659491566 SOLV 404 0.0000000000 - 1231 406 TIP3 OH2 11.1811075901 10.4407449547 2.3881799901 SOLV 405 0.0000000000 - 1232 406 TIP3 H1 11.6797957125 9.8886547079 1.7593016829 SOLV 405 0.0000000000 - 1233 406 TIP3 H2 11.4388306827 11.3443800020 2.0991983662 SOLV 405 0.0000000000 - 1234 407 TIP3 OH2 12.3722313129 8.8609946048 0.1673773614 SOLV 406 0.0000000000 - 1235 407 TIP3 H1 12.8371977180 9.3960387895 -0.4928062195 SOLV 406 0.0000000000 - 1236 407 TIP3 H2 11.4816965317 8.7770860268 -0.2380132836 SOLV 406 0.0000000000 - 1237 408 TIP3 OH2 9.7526986101 11.2448214228 4.5450571541 SOLV 407 0.0000000000 - 1238 408 TIP3 H1 9.0803791268 10.5372493385 4.6148894003 SOLV 407 0.0000000000 - 1239 408 TIP3 H2 10.2531447298 10.9407197010 3.7548031762 SOLV 407 0.0000000000 - 1240 409 TIP3 OH2 13.0677431537 6.1327681309 0.7121480735 SOLV 408 0.0000000000 - 1241 409 TIP3 H1 12.8950316390 7.0857660150 0.5611822218 SOLV 408 0.0000000000 - 1242 409 TIP3 H2 12.2695767942 5.7375687898 0.3029197229 SOLV 408 0.0000000000 - 1243 410 TIP3 OH2 7.9969848318 9.0585012015 4.5211183191 SOLV 409 0.0000000000 - 1244 410 TIP3 H1 8.0859852519 8.2856154027 3.9314161545 SOLV 409 0.0000000000 - 1245 410 TIP3 H2 8.2144912179 8.6517977428 5.3870131151 SOLV 409 0.0000000000 - 1246 411 TIP3 OH2 12.7189191646 5.6399438268 3.4537656997 SOLV 410 0.0000000000 - 1247 411 TIP3 H1 13.5586951667 5.1972922985 3.6752374361 SOLV 410 0.0000000000 - 1248 411 TIP3 H2 12.8337192881 5.7944316581 2.4948966323 SOLV 410 0.0000000000 - 1249 412 TIP3 OH2 5.9007702107 10.2479078846 3.1185927666 SOLV 411 0.0000000000 - 1250 412 TIP3 H1 6.6841186025 9.9551855003 3.6300010703 SOLV 411 0.0000000000 - 1251 412 TIP3 H2 5.3497490793 9.4351397943 3.1639168490 SOLV 411 0.0000000000 - 1252 413 TIP3 OH2 6.7886086002 8.7213420680 -3.4741957886 SOLV 412 0.0000000000 - 1253 413 TIP3 H1 7.1823139378 7.8248819583 -3.5537753852 SOLV 412 0.0000000000 - 1254 413 TIP3 H2 7.5954404850 9.2465608682 -3.3006624953 SOLV 412 0.0000000000 - 1255 414 TIP3 OH2 5.0671425500 12.0989291215 -2.7245890736 SOLV 413 0.0000000000 - 1256 414 TIP3 H1 5.9475482614 12.0762639114 -3.1417466067 SOLV 413 0.0000000000 - 1257 414 TIP3 H2 5.1958607271 12.8482263073 -2.0930545437 SOLV 413 0.0000000000 - 1258 415 TIP3 OH2 5.7242786058 7.8056966603 -8.8200518000 SOLV 414 0.0000000000 - 1259 415 TIP3 H1 4.7666990726 7.9157135132 -8.6718185742 SOLV 414 0.0000000000 - 1260 415 TIP3 H2 5.9245548188 8.6013784070 -9.3557646252 SOLV 414 0.0000000000 - 1261 416 TIP3 OH2 5.5870263951 6.1298034125 -0.4243211603 SOLV 415 0.0000000000 - 1262 416 TIP3 H1 4.9299997358 6.1405206867 0.2946756004 SOLV 415 0.0000000000 - 1263 416 TIP3 H2 5.3002523836 6.9130980414 -0.9421514470 SOLV 415 0.0000000000 - 1264 417 TIP3 OH2 8.1274835864 5.9628381166 -6.6788044211 SOLV 416 0.0000000000 - 1265 417 TIP3 H1 7.1893391723 5.6939245319 -6.8067056484 SOLV 416 0.0000000000 - 1266 417 TIP3 H2 8.5721591679 5.0957737758 -6.7960677228 SOLV 416 0.0000000000 - 1267 418 TIP3 OH2 6.7600661897 5.8999371447 -10.5485236985 SOLV 417 0.0000000000 - 1268 418 TIP3 H1 7.4635071421 6.4760531473 -10.9297522605 SOLV 417 0.0000000000 - 1269 418 TIP3 H2 6.3740195896 6.5123652017 -9.8826489870 SOLV 417 0.0000000000 - 1270 419 TIP3 OH2 12.3972282410 6.0516518674 -6.3541658641 SOLV 418 0.0000000000 - 1271 419 TIP3 H1 12.7254749461 6.8936733999 -6.7007122557 SOLV 418 0.0000000000 - 1272 419 TIP3 H2 12.3677856746 6.2218874734 -5.4074817626 SOLV 418 0.0000000000 - 1273 420 TIP3 OH2 8.8120096344 7.3334812843 -11.6441680718 SOLV 419 0.0000000000 - 1274 420 TIP3 H1 9.0644533517 7.0842730075 -12.5432985694 SOLV 419 0.0000000000 - 1275 420 TIP3 H2 9.6120825869 7.7696159816 -11.2988448129 SOLV 419 0.0000000000 - 1276 421 TIP3 OH2 8.1684314445 6.8059758464 2.7890157989 SOLV 420 0.0000000000 - 1277 421 TIP3 H1 7.6304996912 6.0779105823 3.1711110244 SOLV 420 0.0000000000 - 1278 421 TIP3 H2 9.0254509881 6.5969603498 3.2204090419 SOLV 420 0.0000000000 - 1279 422 TIP3 OH2 10.2105525437 5.9725294677 4.5123819001 SOLV 421 0.0000000000 - 1280 422 TIP3 H1 11.1130719549 5.9484001499 4.1190313414 SOLV 421 0.0000000000 - 1281 422 TIP3 H2 10.1854699337 5.0799174644 4.8976012304 SOLV 421 0.0000000000 - 1282 423 TIP3 OH2 -1.0862166987 -3.3021614998 11.9627919532 SOLV 422 0.0000000000 - 1283 423 TIP3 H1 -1.2992839626 -2.3539048770 11.8077733309 SOLV 422 0.0000000000 - 1284 423 TIP3 H2 -1.8112610351 -3.7085968007 11.4408165422 SOLV 422 0.0000000000 - 1285 424 TIP3 OH2 -13.1176080457 -6.9334449388 11.2337077758 SOLV 423 0.0000000000 - 1286 424 TIP3 H1 -12.5533558844 -6.1955218178 11.5834020688 SOLV 423 0.0000000000 - 1287 424 TIP3 H2 -13.9194532853 -6.8084927829 11.7718700938 SOLV 423 0.0000000000 - 1288 425 TIP3 OH2 -11.9609372278 -4.7563570129 12.4493065397 SOLV 424 0.0000000000 - 1289 425 TIP3 H1 -11.9313103478 -4.5830080920 13.4099198101 SOLV 424 0.0000000000 - 1290 425 TIP3 H2 -12.4108606204 -3.9735174477 12.1150996258 SOLV 424 0.0000000000 - 1291 426 TIP3 OH2 -0.0773806197 -9.3393022415 11.9558698834 SOLV 425 0.0000000000 - 1292 426 TIP3 H1 -0.1694774215 -9.4525252535 12.9130189335 SOLV 425 0.0000000000 - 1293 426 TIP3 H2 0.8231503997 -8.9951349322 11.8983065301 SOLV 425 0.0000000000 - 1294 427 TIP3 OH2 -1.5989778351 -0.8279539553 10.9160116417 SOLV 426 0.0000000000 - 1295 427 TIP3 H1 -1.8350317316 -0.8218234088 9.9662087713 SOLV 426 0.0000000000 - 1296 427 TIP3 H2 -2.0905704171 -0.0393466460 11.2241184862 SOLV 426 0.0000000000 - 1297 428 TIP3 OH2 -11.8683193538 -0.7356323180 9.6774096941 SOLV 427 0.0000000000 - 1298 428 TIP3 H1 -12.0425030724 -0.3538781207 8.7977162460 SOLV 427 0.0000000000 - 1299 428 TIP3 H2 -11.7149068739 0.0580854532 10.2283120609 SOLV 427 0.0000000000 - 1300 429 TIP3 OH2 -0.1034944549 2.7029296664 11.9028450664 SOLV 428 0.0000000000 - 1301 429 TIP3 H1 0.2469240853 1.7886055280 12.0049209027 SOLV 428 0.0000000000 - 1302 429 TIP3 H2 0.4687357406 3.1774924174 12.5343703576 SOLV 428 0.0000000000 - 1303 430 TIP3 OH2 0.7641592926 0.1307513238 12.0638389763 SOLV 429 0.0000000000 - 1304 430 TIP3 H1 -0.0089403691 -0.3408490161 11.6977513345 SOLV 429 0.0000000000 - 1305 430 TIP3 H2 0.9193901897 -0.3496623286 12.9045663337 SOLV 429 0.0000000000 - 1306 431 TIP3 OH2 -2.7701156080 -4.2269993079 10.0183485386 SOLV 430 0.0000000000 - 1307 431 TIP3 H1 -3.4682468567 -3.5859327638 9.7586403314 SOLV 430 0.0000000000 - 1308 431 TIP3 H2 -2.1832403314 -4.2040174618 9.2430418176 SOLV 430 0.0000000000 - 1309 432 TIP3 OH2 -2.7842688318 -5.4834322322 6.5947109409 SOLV 431 0.0000000000 - 1310 432 TIP3 H1 -2.1474771254 -5.2618303646 7.2998337460 SOLV 431 0.0000000000 - 1311 432 TIP3 H2 -2.2305550505 -6.0592286126 6.0249902341 SOLV 431 0.0000000000 - 1312 433 TIP3 OH2 0.9874403703 -4.0588143023 10.3404642712 SOLV 432 0.0000000000 - 1313 433 TIP3 H1 0.3071867755 -3.7616773831 10.9843100703 SOLV 432 0.0000000000 - 1314 433 TIP3 H2 1.6779101235 -4.4034389413 10.9289100636 SOLV 432 0.0000000000 - 1315 434 TIP3 OH2 -7.6340541162 -3.9641623274 12.2262090871 SOLV 433 0.0000000000 - 1316 434 TIP3 H1 -7.9871486476 -4.0624852249 11.3155518886 SOLV 433 0.0000000000 - 1317 434 TIP3 H2 -7.5580945915 -4.8990554561 12.4812106560 SOLV 433 0.0000000000 - 1318 435 TIP3 OH2 -0.6195940816 -4.7101168672 8.1875792801 SOLV 434 0.0000000000 - 1319 435 TIP3 H1 0.0235730383 -4.3613619755 8.8444322841 SOLV 434 0.0000000000 - 1320 435 TIP3 H2 -0.1234877338 -4.5826330975 7.3483332116 SOLV 434 0.0000000000 - 1321 436 TIP3 OH2 -2.6398374423 1.6515926467 11.5691662542 SOLV 435 0.0000000000 - 1322 436 TIP3 H1 -1.8070693476 2.1668184000 11.6163719320 SOLV 435 0.0000000000 - 1323 436 TIP3 H2 -3.0706335919 2.0135301311 10.7745179577 SOLV 435 0.0000000000 - 1324 437 TIP3 OH2 3.5965084877 -12.7745076791 8.8459824159 SOLV 436 0.0000000000 - 1325 437 TIP3 H1 2.6514172394 -12.5851099984 9.0231628266 SOLV 436 0.0000000000 - 1326 437 TIP3 H2 3.7801916333 -12.1581674636 8.1035246990 SOLV 436 0.0000000000 - 1327 438 TIP3 OH2 -8.5894064546 -4.5090596046 9.7028191393 SOLV 437 0.0000000000 - 1328 438 TIP3 H1 -9.2985223569 -3.9085011015 9.3791933809 SOLV 437 0.0000000000 - 1329 438 TIP3 H2 -8.9771652064 -5.3821761931 9.5551447450 SOLV 437 0.0000000000 - 1330 439 TIP3 OH2 4.2744789731 1.2151544484 6.7867159750 SOLV 438 0.0000000000 - 1331 439 TIP3 H1 4.4816301193 2.1762903919 6.8253432548 SOLV 438 0.0000000000 - 1332 439 TIP3 H2 5.1800224183 0.8404496673 6.7671317869 SOLV 438 0.0000000000 - 1333 440 TIP3 OH2 -3.1721795567 4.4452743211 10.1070243550 SOLV 439 0.0000000000 - 1334 440 TIP3 H1 -3.6923615672 4.4842723518 9.2927918213 SOLV 439 0.0000000000 - 1335 440 TIP3 H2 -3.5763966009 5.1536988963 10.6356531864 SOLV 439 0.0000000000 - 1336 441 TIP3 OH2 -9.8638021954 3.6261772597 12.2005213793 SOLV 440 0.0000000000 - 1337 441 TIP3 H1 -9.9251520380 3.5179107657 13.1785905196 SOLV 440 0.0000000000 - 1338 441 TIP3 H2 -10.4087538734 2.8733939180 11.9043083143 SOLV 440 0.0000000000 - 1339 442 TIP3 OH2 -0.3814386644 4.2149674270 6.9340771200 SOLV 441 0.0000000000 - 1340 442 TIP3 H1 0.1843272819 3.4593607755 6.6628553618 SOLV 441 0.0000000000 - 1341 442 TIP3 H2 -0.3145616056 4.1500011901 7.9147254422 SOLV 441 0.0000000000 - 1342 443 TIP3 OH2 -0.5270104890 4.0531903106 9.6222785240 SOLV 442 0.0000000000 - 1343 443 TIP3 H1 -1.4843713419 4.1832512897 9.8146365140 SOLV 442 0.0000000000 - 1344 443 TIP3 H2 -0.2761075680 3.5204558003 10.4107094896 SOLV 442 0.0000000000 - 1345 444 TIP3 OH2 0.7156793027 -4.6940836493 5.7471791687 SOLV 443 0.0000000000 - 1346 444 TIP3 H1 0.5298651728 -4.2937814915 4.8754749005 SOLV 443 0.0000000000 - 1347 444 TIP3 H2 1.6166527052 -4.3443678355 5.9134133299 SOLV 443 0.0000000000 - 1348 445 TIP3 OH2 -3.6939770975 -10.3672003990 7.0549572996 SOLV 444 0.0000000000 - 1349 445 TIP3 H1 -4.3089867722 -10.5199786129 7.8022975611 SOLV 444 0.0000000000 - 1350 445 TIP3 H2 -4.0838131296 -10.9344182229 6.3684033772 SOLV 444 0.0000000000 - 1351 446 TIP3 OH2 -7.6655723913 -6.9407926603 12.4261439239 SOLV 445 0.0000000000 - 1352 446 TIP3 H1 -8.6209069875 -7.1471589437 12.4328977651 SOLV 445 0.0000000000 - 1353 446 TIP3 H2 -7.4711569802 -7.1680802908 11.4902874447 SOLV 445 0.0000000000 - 1354 447 TIP3 OH2 -2.7085641377 -6.8419323127 10.9425381007 SOLV 446 0.0000000000 - 1355 447 TIP3 H1 -2.8152736990 -5.9020577354 10.6897542055 SOLV 446 0.0000000000 - 1356 447 TIP3 H2 -1.9274699337 -7.0932785270 10.4144817016 SOLV 446 0.0000000000 - 1357 448 TIP3 OH2 -6.6139688366 -9.5649488881 5.7621381058 SOLV 447 0.0000000000 - 1358 448 TIP3 H1 -6.9904104786 -9.7686187550 6.6434799461 SOLV 447 0.0000000000 - 1359 448 TIP3 H2 -7.2557527758 -8.8860724351 5.4644144864 SOLV 447 0.0000000000 - 1360 449 TIP3 OH2 -12.7331037465 -10.5107183661 12.3134242395 SOLV 448 0.0000000000 - 1361 449 TIP3 H1 -12.9319243714 -9.5915974769 12.5199547217 SOLV 448 0.0000000000 - 1362 449 TIP3 H2 -11.7926948786 -10.5807210354 12.5776298639 SOLV 448 0.0000000000 - 1363 450 TIP3 OH2 -11.9843473879 -8.8849977269 8.7268074722 SOLV 449 0.0000000000 - 1364 450 TIP3 H1 -11.5569719746 -8.6018029166 7.8910452202 SOLV 449 0.0000000000 - 1365 450 TIP3 H2 -12.5300101323 -8.1143264466 8.8971125299 SOLV 449 0.0000000000 - 1366 451 TIP3 OH2 -10.2444790745 -7.9178019136 12.0087704209 SOLV 450 0.0000000000 - 1367 451 TIP3 H1 -10.8750424765 -7.8299721281 11.2736245574 SOLV 450 0.0000000000 - 1368 451 TIP3 H2 -9.9798818928 -8.8541484831 11.9663949326 SOLV 450 0.0000000000 - 1369 452 TIP3 OH2 -7.3282870468 -7.7940972824 9.8049432448 SOLV 451 0.0000000000 - 1370 452 TIP3 H1 -6.3777232084 -7.9736267355 9.9587367857 SOLV 451 0.0000000000 - 1371 452 TIP3 H2 -7.3341026291 -7.4090493404 8.8966513356 SOLV 451 0.0000000000 - 1372 453 TIP3 OH2 -7.4932455212 -6.8472390981 7.2547619614 SOLV 452 0.0000000000 - 1373 453 TIP3 H1 -7.9834461785 -7.0798556400 6.4414180615 SOLV 452 0.0000000000 - 1374 453 TIP3 H2 -6.7679308641 -6.3026112521 6.8821856684 SOLV 452 0.0000000000 - 1375 454 TIP3 OH2 -9.5128678502 -10.6505522145 12.2390991635 SOLV 453 0.0000000000 - 1376 454 TIP3 H1 -9.9342370930 -11.4527855327 11.8502126276 SOLV 453 0.0000000000 - 1377 454 TIP3 H2 -8.6090209397 -10.7541977177 11.9088617533 SOLV 453 0.0000000000 - 1378 455 TIP3 OH2 -4.6813435886 -2.3574846524 9.2655194682 SOLV 454 0.0000000000 - 1379 455 TIP3 H1 -5.4617804047 -2.6330554347 8.7391404123 SOLV 454 0.0000000000 - 1380 455 TIP3 H2 -5.1198885387 -2.0841085772 10.1079503820 SOLV 454 0.0000000000 - 1381 456 TIP3 OH2 -1.1892480394 -9.4934657234 7.6122786773 SOLV 455 0.0000000000 - 1382 456 TIP3 H1 -2.1570720161 -9.5950581978 7.4409119467 SOLV 455 0.0000000000 - 1383 456 TIP3 H2 -1.1252349597 -8.6233646544 8.0556080688 SOLV 455 0.0000000000 - 1384 457 TIP3 OH2 -0.5030810965 -7.3074956715 9.2100647442 SOLV 456 0.0000000000 - 1385 457 TIP3 H1 0.3864460190 -7.4535136724 9.5858505744 SOLV 456 0.0000000000 - 1386 457 TIP3 H2 -0.4213847859 -6.4115893938 8.8304544292 SOLV 456 0.0000000000 - 1387 458 TIP3 OH2 -2.7252594173 -0.7066264334 8.3502361292 SOLV 457 0.0000000000 - 1388 458 TIP3 H1 -3.1218621265 0.1881810658 8.4617789825 SOLV 457 0.0000000000 - 1389 458 TIP3 H2 -3.4753212164 -1.2827238888 8.6173450209 SOLV 457 0.0000000000 - 1390 459 TIP3 OH2 4.2278991964 -6.8649084858 8.7653644598 SOLV 458 0.0000000000 - 1391 459 TIP3 H1 3.7932043195 -7.0570193027 7.8966821541 SOLV 458 0.0000000000 - 1392 459 TIP3 H2 4.4835160470 -5.9325897214 8.5854584394 SOLV 458 0.0000000000 - 1393 460 TIP3 OH2 3.1326184641 1.5389660590 9.3811942530 SOLV 459 0.0000000000 - 1394 460 TIP3 H1 2.5029475921 0.8593163128 9.6601629424 SOLV 459 0.0000000000 - 1395 460 TIP3 H2 3.3982374047 1.2360169493 8.4951265864 SOLV 459 0.0000000000 - 1396 461 TIP3 OH2 -7.4893782395 0.6924689019 11.4873261660 SOLV 460 0.0000000000 - 1397 461 TIP3 H1 -7.2198541470 1.6330742406 11.4270533836 SOLV 460 0.0000000000 - 1398 461 TIP3 H2 -8.4414512432 0.7836093060 11.5898424278 SOLV 460 0.0000000000 - 1399 462 TIP3 OH2 -11.9432550250 -4.5390082801 7.0993697411 SOLV 461 0.0000000000 - 1400 462 TIP3 H1 -11.3788365805 -3.9575961599 7.6602379205 SOLV 461 0.0000000000 - 1401 462 TIP3 H2 -12.8279185435 -4.1846647646 7.2965340877 SOLV 461 0.0000000000 - 1402 463 TIP3 OH2 -6.0953171439 -1.6333283851 11.4386049935 SOLV 462 0.0000000000 - 1403 463 TIP3 H1 -6.6574663737 -0.8295698544 11.4821306155 SOLV 462 0.0000000000 - 1404 463 TIP3 H2 -6.6456655172 -2.3104392856 11.8754527286 SOLV 462 0.0000000000 - 1405 464 TIP3 OH2 -7.2947568425 3.4398555264 11.2170996308 SOLV 463 0.0000000000 - 1406 464 TIP3 H1 -8.2116452096 3.6190631713 11.5152665479 SOLV 463 0.0000000000 - 1407 464 TIP3 H2 -6.8196357053 4.1910328183 11.6410250540 SOLV 463 0.0000000000 - 1408 465 TIP3 OH2 0.7237505471 -0.2476722234 7.0316599894 SOLV 464 0.0000000000 - 1409 465 TIP3 H1 0.8826667929 -0.8237331463 7.8179855703 SOLV 464 0.0000000000 - 1410 465 TIP3 H2 -0.1501184431 -0.5586600552 6.7090337383 SOLV 464 0.0000000000 - 1411 466 TIP3 OH2 4.8273170589 3.8866351089 6.9997238142 SOLV 465 0.0000000000 - 1412 466 TIP3 H1 5.1106833855 4.5897563023 6.3905536819 SOLV 465 0.0000000000 - 1413 466 TIP3 H2 4.1513483570 4.3682411443 7.5290657333 SOLV 465 0.0000000000 - 1414 467 TIP3 OH2 1.7152884494 -1.7888545604 8.9792400786 SOLV 466 0.0000000000 - 1415 467 TIP3 H1 1.3884188388 -2.5373981380 9.5099343662 SOLV 466 0.0000000000 - 1416 467 TIP3 H2 2.6780988370 -1.8751081298 9.1418531437 SOLV 466 0.0000000000 - 1417 468 TIP3 OH2 -5.5348153629 0.6771690584 5.6050669146 SOLV 467 0.0000000000 - 1418 468 TIP3 H1 -5.4519422556 -0.2101307522 5.1959257016 SOLV 467 0.0000000000 - 1419 468 TIP3 H2 -5.9242350911 0.4448953949 6.4731788999 SOLV 467 0.0000000000 - 1420 469 TIP3 OH2 -6.8141535850 0.3177296983 8.0480131916 SOLV 468 0.0000000000 - 1421 469 TIP3 H1 -6.4559160824 -0.0750455983 8.8542977549 SOLV 468 0.0000000000 - 1422 469 TIP3 H2 -6.7418471260 1.2783277452 8.2584474795 SOLV 468 0.0000000000 - 1423 470 TIP3 OH2 -10.4348037945 -2.7924592092 8.5943661369 SOLV 469 0.0000000000 - 1424 470 TIP3 H1 -10.9824167470 -2.2040186718 9.1617126636 SOLV 469 0.0000000000 - 1425 470 TIP3 H2 -9.9447641215 -2.1011762824 8.0989809161 SOLV 469 0.0000000000 - 1426 471 TIP3 OH2 -1.2025882832 -10.8369957801 9.9994524167 SOLV 470 0.0000000000 - 1427 471 TIP3 H1 -1.1718607965 -10.3417648629 9.1529944838 SOLV 470 0.0000000000 - 1428 471 TIP3 H2 -0.8566344429 -10.1714643982 10.6413659605 SOLV 470 0.0000000000 - 1429 472 TIP3 OH2 -3.7730286562 1.7863545539 8.7324814329 SOLV 471 0.0000000000 - 1430 472 TIP3 H1 -4.7032582411 2.0872859007 8.7893928386 SOLV 471 0.0000000000 - 1431 472 TIP3 H2 -3.3936803609 2.5183035863 8.2103331993 SOLV 471 0.0000000000 - 1432 473 TIP3 OH2 -4.8703518909 -8.5194620333 10.9128790396 SOLV 472 0.0000000000 - 1433 473 TIP3 H1 -4.0851590642 -7.9229771969 10.9414900314 SOLV 472 0.0000000000 - 1434 473 TIP3 H2 -4.9960064317 -8.7350526739 11.8523211004 SOLV 472 0.0000000000 - 1435 474 TIP3 OH2 -3.2988701139 -11.7182240151 11.5098523545 SOLV 473 0.0000000000 - 1436 474 TIP3 H1 -3.1050809549 -11.1137007415 12.2347097911 SOLV 473 0.0000000000 - 1437 474 TIP3 H2 -2.6390298659 -11.4383568240 10.8382704454 SOLV 473 0.0000000000 - 1438 475 TIP3 OH2 -6.3018640137 2.8925787606 8.7429890906 SOLV 474 0.0000000000 - 1439 475 TIP3 H1 -6.1747881968 3.7806312395 8.3434966666 SOLV 474 0.0000000000 - 1440 475 TIP3 H2 -6.7056047714 3.1413830417 9.6064865931 SOLV 474 0.0000000000 - 1441 476 TIP3 OH2 -7.8331676525 -10.1494134533 8.1729592166 SOLV 475 0.0000000000 - 1442 476 TIP3 H1 -8.0077177801 -9.3953541319 8.7646009330 SOLV 475 0.0000000000 - 1443 476 TIP3 H2 -6.9832819390 -10.4715330776 8.5483572652 SOLV 475 0.0000000000 - 1444 477 TIP3 OH2 -9.2694146372 -0.6980056398 7.2000931568 SOLV 476 0.0000000000 - 1445 477 TIP3 H1 -8.4911459496 -0.2165843186 7.5535429118 SOLV 476 0.0000000000 - 1446 477 TIP3 H2 -8.8346299610 -1.2002285352 6.4786634766 SOLV 476 0.0000000000 - 1447 478 TIP3 OH2 -11.5172536035 -7.2425769074 6.6038845748 SOLV 477 0.0000000000 - 1448 478 TIP3 H1 -11.6658722496 -6.2998754092 6.8028366274 SOLV 477 0.0000000000 - 1449 478 TIP3 H2 -11.8504887171 -7.3302418571 5.7030266899 SOLV 477 0.0000000000 - 1450 479 TIP3 OH2 -11.6188935087 1.6774275734 11.1322813440 SOLV 478 0.0000000000 - 1451 479 TIP3 H1 -12.4422317950 1.6839535367 11.6543889092 SOLV 478 0.0000000000 - 1452 479 TIP3 H2 -11.7880010549 2.3618939898 10.4531552884 SOLV 478 0.0000000000 - 1453 480 TIP3 OH2 -3.6172947908 2.5464325395 4.8406323887 SOLV 479 0.0000000000 - 1454 480 TIP3 H1 -4.2271040952 1.8165863020 5.0926585055 SOLV 479 0.0000000000 - 1455 480 TIP3 H2 -2.7906296730 2.0645925945 4.6121197288 SOLV 479 0.0000000000 - 1456 481 TIP3 OH2 1.0926349674 2.1635117553 5.9779515794 SOLV 480 0.0000000000 - 1457 481 TIP3 H1 0.9360671134 1.3180048825 6.4622338124 SOLV 480 0.0000000000 - 1458 481 TIP3 H2 2.0569923685 2.1391306277 5.8834276401 SOLV 480 0.0000000000 - 1459 482 TIP3 OH2 -7.9287402374 -2.3454098353 5.5029293499 SOLV 481 0.0000000000 - 1460 482 TIP3 H1 -7.6145335499 -2.7818208502 6.3217555609 SOLV 481 0.0000000000 - 1461 482 TIP3 H2 -7.0642599851 -2.1630477101 5.0764169026 SOLV 481 0.0000000000 - 1462 483 TIP3 OH2 -1.6319711866 -0.7815817017 5.8315173935 SOLV 482 0.0000000000 - 1463 483 TIP3 H1 -2.1361628557 -0.7966380825 6.6742174656 SOLV 482 0.0000000000 - 1464 483 TIP3 H2 -1.8757280344 -1.6581199582 5.4529656333 SOLV 482 0.0000000000 - 1465 484 TIP3 OH2 -6.8217636214 -3.4113909117 7.8720154351 SOLV 483 0.0000000000 - 1466 484 TIP3 H1 -7.3497496702 -3.8981606246 8.5389815409 SOLV 483 0.0000000000 - 1467 484 TIP3 H2 -6.3592333109 -4.1391250111 7.4035129441 SOLV 483 0.0000000000 - 1468 485 TIP3 OH2 -5.4962482441 -5.2372595340 6.3141595126 SOLV 484 0.0000000000 - 1469 485 TIP3 H1 -5.4552454765 -4.9524216173 5.3771124022 SOLV 484 0.0000000000 - 1470 485 TIP3 H2 -4.5380468321 -5.3641226438 6.4964437448 SOLV 484 0.0000000000 - 1471 486 TIP3 OH2 3.1941882630 -3.5152177850 5.7822972340 SOLV 485 0.0000000000 - 1472 486 TIP3 H1 3.3197933362 -3.6372570937 4.8208129517 SOLV 485 0.0000000000 - 1473 486 TIP3 H2 3.1130539737 -2.5330645665 5.8072881981 SOLV 485 0.0000000000 - 1474 487 TIP3 OH2 -5.3957246819 5.3109256477 7.7746376261 SOLV 486 0.0000000000 - 1475 487 TIP3 H1 -4.5617252140 4.9208643410 7.4454458186 SOLV 486 0.0000000000 - 1476 487 TIP3 H2 -5.5567096505 5.9741712482 7.0741391120 SOLV 486 0.0000000000 - 1477 488 TIP3 OH2 -11.9807820847 -0.3025184074 6.8584679331 SOLV 487 0.0000000000 - 1478 488 TIP3 H1 -11.0103608390 -0.2519860524 6.9880236835 SOLV 487 0.0000000000 - 1479 488 TIP3 H2 -12.0154422766 -1.0107678079 6.1827621570 SOLV 487 0.0000000000 - 1480 489 TIP3 OH2 4.3250060614 -2.3174142277 9.5832039279 SOLV 488 0.0000000000 - 1481 489 TIP3 H1 5.0799582694 -1.7039612383 9.6955923819 SOLV 488 0.0000000000 - 1482 489 TIP3 H2 4.4155476027 -2.9121529638 10.3641267577 SOLV 488 0.0000000000 - 1483 490 TIP3 OH2 4.4933276593 -4.2460429236 11.4817179196 SOLV 489 0.0000000000 - 1484 490 TIP3 H1 3.8126897715 -4.7739858924 11.9425936130 SOLV 489 0.0000000000 - 1485 490 TIP3 H2 5.2849426212 -4.3815410643 12.0406968070 SOLV 489 0.0000000000 - 1486 491 TIP3 OH2 4.8281769036 -4.3549938471 7.8304999451 SOLV 490 0.0000000000 - 1487 491 TIP3 H1 4.2356184288 -4.1285436431 7.0782824942 SOLV 490 0.0000000000 - 1488 491 TIP3 H2 4.6197655428 -3.6142580319 8.4411052159 SOLV 490 0.0000000000 - 1489 492 TIP3 OH2 3.1541898573 -7.2866332203 6.2967670109 SOLV 491 0.0000000000 - 1490 492 TIP3 H1 2.9665472903 -6.7930982669 5.4879258687 SOLV 491 0.0000000000 - 1491 492 TIP3 H2 2.8294012158 -8.1730740072 6.0224695318 SOLV 491 0.0000000000 - 1492 493 TIP3 OH2 2.3253109311 -5.7068646215 12.4335806785 SOLV 492 0.0000000000 - 1493 493 TIP3 H1 2.0844262875 -6.4249129443 11.8064715024 SOLV 492 0.0000000000 - 1494 493 TIP3 H2 1.4902427247 -5.5044624332 12.8881257558 SOLV 492 0.0000000000 - 1495 494 TIP3 OH2 2.2207432745 -9.7016213449 5.4478844255 SOLV 493 0.0000000000 - 1496 494 TIP3 H1 2.8084347802 -10.3244386640 5.9188264188 SOLV 493 0.0000000000 - 1497 494 TIP3 H2 1.3775563879 -10.1904480948 5.3975820372 SOLV 493 0.0000000000 - 1498 495 TIP3 OH2 2.1535715057 -7.6687417011 10.4497984154 SOLV 494 0.0000000000 - 1499 495 TIP3 H1 2.4455166230 -8.6026829822 10.5517102339 SOLV 494 0.0000000000 - 1500 495 TIP3 H2 2.8590982373 -7.3375022961 9.8550561413 SOLV 494 0.0000000000 - 1501 496 TIP3 OH2 2.8480717084 -10.3447634252 10.7738958583 SOLV 495 0.0000000000 - 1502 496 TIP3 H1 3.1498949996 -10.9290931834 11.4990493100 SOLV 495 0.0000000000 - 1503 496 TIP3 H2 2.2163791470 -10.9288845315 10.3216880093 SOLV 495 0.0000000000 - 1504 497 TIP3 OH2 4.2609906607 -11.0213304667 6.8791444617 SOLV 496 0.0000000000 - 1505 497 TIP3 H1 4.9126716607 -11.4487545449 6.2849775079 SOLV 496 0.0000000000 - 1506 497 TIP3 H2 4.8055686733 -10.3168521737 7.2878601633 SOLV 496 0.0000000000 - 1507 498 TIP3 OH2 -13.3494065641 -11.0904439561 9.4485120021 SOLV 497 0.0000000000 - 1508 498 TIP3 H1 -13.1874260127 -11.1728878071 10.4020893550 SOLV 497 0.0000000000 - 1509 498 TIP3 H2 -12.7739474223 -10.3195468532 9.2301912449 SOLV 497 0.0000000000 - 1510 499 TIP3 OH2 2.2934216249 4.0611565906 12.8663734720 SOLV 498 0.0000000000 - 1511 499 TIP3 H1 2.7426479879 3.9592482673 12.0051243244 SOLV 498 0.0000000000 - 1512 499 TIP3 H2 2.3953672130 5.0146621709 13.0170516628 SOLV 498 0.0000000000 - 1513 500 TIP3 OH2 4.0775143294 -12.2527472489 12.4522590048 SOLV 499 0.0000000000 - 1514 500 TIP3 H1 4.6306458172 -13.0446321113 12.4560552595 SOLV 499 0.0000000000 - 1515 500 TIP3 H2 4.7475199941 -11.5635433611 12.6486453350 SOLV 499 0.0000000000 - 1516 501 TIP3 OH2 -10.6671469311 -12.9369848344 11.3803617253 SOLV 500 0.0000000000 - 1517 501 TIP3 H1 -11.5557716939 -13.2872997140 11.1947776226 SOLV 500 0.0000000000 - 1518 501 TIP3 H2 -10.1687990136 -13.7673971251 11.4748906815 SOLV 500 0.0000000000 - 1519 502 TIP3 OH2 -12.0998116527 -12.6567517145 7.5058650305 SOLV 501 0.0000000000 - 1520 502 TIP3 H1 -11.3512985617 -12.0537920925 7.3415649779 SOLV 501 0.0000000000 - 1521 502 TIP3 H2 -12.6053270220 -12.1797407413 8.1919875883 SOLV 501 0.0000000000 - 1522 503 TIP3 OH2 -6.0333613391 -11.9514388522 11.5085140425 SOLV 502 0.0000000000 - 1523 503 TIP3 H1 -5.0539194093 -11.9463955995 11.5565865161 SOLV 502 0.0000000000 - 1524 503 TIP3 H2 -6.2349133605 -12.4918073303 12.2954077116 SOLV 502 0.0000000000 - 1525 504 TIP3 OH2 1.0388257078 -12.3154452341 9.6647521672 SOLV 503 0.0000000000 - 1526 504 TIP3 H1 0.1963487559 -11.8258704358 9.7590105843 SOLV 503 0.0000000000 - 1527 504 TIP3 H2 1.0327351199 -12.8715073638 10.4816965264 SOLV 503 0.0000000000 - 1528 505 TIP3 OH2 -11.8092376024 3.4880544705 9.0376895572 SOLV 504 0.0000000000 - 1529 505 TIP3 H1 -12.7069448093 3.2192456446 8.7572933892 SOLV 504 0.0000000000 - 1530 505 TIP3 H2 -11.7891588574 4.4176621421 8.7370827947 SOLV 504 0.0000000000 - 1531 506 TIP3 OH2 -9.8199019622 -11.2864615584 6.6468559472 SOLV 505 0.0000000000 - 1532 506 TIP3 H1 -9.3462941933 -12.0079430382 6.2023477775 SOLV 505 0.0000000000 - 1533 506 TIP3 H2 -9.1367904642 -10.9366741525 7.2641455422 SOLV 505 0.0000000000 - 1534 507 TIP3 OH2 -5.3990384171 -10.6463141456 9.2481448895 SOLV 506 0.0000000000 - 1535 507 TIP3 H1 -5.6854673364 -11.2592981989 9.9640940162 SOLV 506 0.0000000000 - 1536 507 TIP3 H2 -5.0822154120 -9.9006043196 9.8012052197 SOLV 506 0.0000000000 - 1537 508 TIP3 OH2 -3.1133253877 3.9889601442 7.1031232348 SOLV 507 0.0000000000 - 1538 508 TIP3 H1 -2.1594683366 4.1962585238 7.0043261109 SOLV 507 0.0000000000 - 1539 508 TIP3 H2 -3.2994030162 3.5676027850 6.2340002905 SOLV 507 0.0000000000 - 1540 509 TIP3 OH2 3.8063439294 3.8910354013 10.5483839666 SOLV 508 0.0000000000 - 1541 509 TIP3 H1 3.5549181620 3.0217803277 10.1533013377 SOLV 508 0.0000000000 - 1542 509 TIP3 H2 3.6312535523 4.4833337431 9.7883062543 SOLV 508 0.0000000000 - 1543 510 TIP3 OH2 -9.9223095295 3.8554784009 5.9952286735 SOLV 509 0.0000000000 - 1544 510 TIP3 H1 -10.1528000060 3.6248997458 6.9062209370 SOLV 509 0.0000000000 - 1545 510 TIP3 H2 -9.1476935636 3.2654866697 5.8322106636 SOLV 509 0.0000000000 - 1546 511 TIP3 OH2 6.3263002814 -7.0420033470 10.9697042172 SOLV 510 0.0000000000 - 1547 511 TIP3 H1 6.2306121008 -6.1872337395 11.4175249938 SOLV 510 0.0000000000 - 1548 511 TIP3 H2 5.6105773190 -7.0064876902 10.3156316313 SOLV 510 0.0000000000 - 1549 512 TIP3 OH2 6.8432055926 -4.6478535517 12.7694837712 SOLV 511 0.0000000000 - 1550 512 TIP3 H1 6.9742698893 -4.8013868989 13.7283570536 SOLV 511 0.0000000000 - 1551 512 TIP3 H2 7.5903958181 -4.0690800058 12.5770643761 SOLV 511 0.0000000000 - 1552 513 TIP3 OH2 6.5651219282 -0.6368352464 9.4044275822 SOLV 512 0.0000000000 - 1553 513 TIP3 H1 6.5093542197 -0.2682423354 8.4995309275 SOLV 512 0.0000000000 - 1554 513 TIP3 H2 6.8375618556 0.1488436221 9.9241444315 SOLV 512 0.0000000000 - 1555 514 TIP3 OH2 11.9641988461 -4.2389845723 11.6585611074 SOLV 513 0.0000000000 - 1556 514 TIP3 H1 11.3721189469 -4.1769459528 10.8806133234 SOLV 513 0.0000000000 - 1557 514 TIP3 H2 11.7324965645 -5.1302307502 11.9767665220 SOLV 513 0.0000000000 - 1558 515 TIP3 OH2 10.1114474838 -4.3710654093 9.6249581548 SOLV 514 0.0000000000 - 1559 515 TIP3 H1 9.5092217836 -3.6310103156 9.3828012054 SOLV 514 0.0000000000 - 1560 515 TIP3 H2 9.5067881208 -5.1208812300 9.5875087059 SOLV 514 0.0000000000 - 1561 516 TIP3 OH2 8.9764874562 3.5148165040 12.1631455215 SOLV 515 0.0000000000 - 1562 516 TIP3 H1 8.8587285038 3.4491640788 13.1382010772 SOLV 515 0.0000000000 - 1563 516 TIP3 H2 8.3670983667 2.8225193386 11.8464997287 SOLV 515 0.0000000000 - 1564 517 TIP3 OH2 11.1064091248 -6.9170179108 11.8804935997 SOLV 516 0.0000000000 - 1565 517 TIP3 H1 10.1895858085 -7.1655485577 12.1120890915 SOLV 516 0.0000000000 - 1566 517 TIP3 H2 11.2055072973 -7.3472655158 11.0094417788 SOLV 516 0.0000000000 - 1567 518 TIP3 OH2 12.6386085307 -9.2537152722 5.4040523489 SOLV 517 0.0000000000 - 1568 518 TIP3 H1 12.4094614773 -9.7260607728 6.2210072019 SOLV 517 0.0000000000 - 1569 518 TIP3 H2 11.8098481549 -8.7770342104 5.2138877704 SOLV 517 0.0000000000 - 1570 519 TIP3 OH2 6.0521036632 -10.4597173633 12.9050544781 SOLV 518 0.0000000000 - 1571 519 TIP3 H1 6.5285568213 -9.6778911818 13.2085018010 SOLV 518 0.0000000000 - 1572 519 TIP3 H2 6.3475547481 -10.5532991657 11.9789383141 SOLV 518 0.0000000000 - 1573 520 TIP3 OH2 5.7506016896 -9.0907937621 8.2353770771 SOLV 519 0.0000000000 - 1574 520 TIP3 H1 6.5230444636 -8.6081947813 7.8694636567 SOLV 519 0.0000000000 - 1575 520 TIP3 H2 5.1815286939 -8.3336845988 8.4845528218 SOLV 519 0.0000000000 - 1576 521 TIP3 OH2 8.5586439827 -7.9055632403 12.3862377694 SOLV 520 0.0000000000 - 1577 521 TIP3 H1 7.7914408609 -7.6983108208 11.8028029715 SOLV 520 0.0000000000 - 1578 521 TIP3 H2 8.7577597406 -8.8423988453 12.1632557240 SOLV 520 0.0000000000 - 1579 522 TIP3 OH2 11.9403410206 -7.7629592732 9.3436263331 SOLV 521 0.0000000000 - 1580 522 TIP3 H1 12.7166264737 -7.3708688359 9.7882427710 SOLV 521 0.0000000000 - 1581 522 TIP3 H2 11.7587382945 -7.1697418129 8.5884148029 SOLV 521 0.0000000000 - 1582 523 TIP3 OH2 10.7201789421 -6.5440044930 7.0899913319 SOLV 522 0.0000000000 - 1583 523 TIP3 H1 9.8111767956 -6.8010733669 7.3038821451 SOLV 522 0.0000000000 - 1584 523 TIP3 H2 10.7602009972 -6.8980462028 6.1752962149 SOLV 522 0.0000000000 - 1585 524 TIP3 OH2 9.4573554055 -10.4539987852 11.9339594233 SOLV 523 0.0000000000 - 1586 524 TIP3 H1 9.0097726912 -11.3278198015 12.0350244779 SOLV 523 0.0000000000 - 1587 524 TIP3 H2 10.0781786951 -10.6700484387 11.2286158593 SOLV 523 0.0000000000 - 1588 525 TIP3 OH2 11.2698820324 0.2729283817 11.1836501460 SOLV 524 0.0000000000 - 1589 525 TIP3 H1 11.8271554865 0.8582452947 11.7363177005 SOLV 524 0.0000000000 - 1590 525 TIP3 H2 10.7390857839 0.9097142216 10.6968503239 SOLV 524 0.0000000000 - 1591 526 TIP3 OH2 7.4195067177 -4.7570406253 7.0551962716 SOLV 525 0.0000000000 - 1592 526 TIP3 H1 7.8273727614 -4.0299464764 7.5695636232 SOLV 525 0.0000000000 - 1593 526 TIP3 H2 6.4825370656 -4.6555369006 7.3414460890 SOLV 525 0.0000000000 - 1594 527 TIP3 OH2 12.5321994099 -1.7017084550 12.6318902136 SOLV 526 0.0000000000 - 1595 527 TIP3 H1 12.0222594625 -1.1658174777 11.9854488951 SOLV 526 0.0000000000 - 1596 527 TIP3 H2 12.4611586296 -2.6036838803 12.2482651024 SOLV 526 0.0000000000 - 1597 528 TIP3 OH2 11.3778606397 3.7222744936 10.8557280460 SOLV 527 0.0000000000 - 1598 528 TIP3 H1 10.5062232442 3.6772541481 11.3037604147 SOLV 527 0.0000000000 - 1599 528 TIP3 H2 11.8402523502 4.3871252302 11.4134614191 SOLV 527 0.0000000000 - 1600 529 TIP3 OH2 13.2649828166 1.1990565027 5.2017629587 SOLV 528 0.0000000000 - 1601 529 TIP3 H1 12.8235927386 0.4568884080 4.7680758821 SOLV 528 0.0000000000 - 1602 529 TIP3 H2 13.6287218359 0.7748763969 6.0031261227 SOLV 528 0.0000000000 - 1603 530 TIP3 OH2 11.7323333177 0.3905076280 7.9420112946 SOLV 529 0.0000000000 - 1604 530 TIP3 H1 12.2368948505 -0.0440192701 8.6395490666 SOLV 529 0.0000000000 - 1605 530 TIP3 H2 12.0254987069 1.3220776730 8.0495685906 SOLV 529 0.0000000000 - 1606 531 TIP3 OH2 8.3247025444 -2.6112894737 8.6173178304 SOLV 530 0.0000000000 - 1607 531 TIP3 H1 7.6615278556 -2.0399669494 9.0601224365 SOLV 530 0.0000000000 - 1608 531 TIP3 H2 8.7781075436 -1.9341322784 8.0683202997 SOLV 530 0.0000000000 - 1609 532 TIP3 OH2 12.5450177652 2.9412789914 8.5383785788 SOLV 531 0.0000000000 - 1610 532 TIP3 H1 12.4094421128 3.7400707282 7.9825594813 SOLV 531 0.0000000000 - 1611 532 TIP3 H2 12.0965021832 3.2221986011 9.3726589214 SOLV 531 0.0000000000 - 1612 533 TIP3 OH2 11.5023929480 -10.1889495699 7.9036775364 SOLV 532 0.0000000000 - 1613 533 TIP3 H1 11.5224516885 -9.3559425688 8.4131226504 SOLV 532 0.0000000000 - 1614 533 TIP3 H2 12.1982707132 -10.6911217530 8.3794272765 SOLV 532 0.0000000000 - 1615 534 TIP3 OH2 9.4397120435 -0.7124649219 6.9737200783 SOLV 533 0.0000000000 - 1616 534 TIP3 H1 10.2168072896 -0.2150231454 7.3270487018 SOLV 533 0.0000000000 - 1617 534 TIP3 H2 9.9014737428 -1.2991326251 6.3366518629 SOLV 533 0.0000000000 - 1618 535 TIP3 OH2 7.6941887948 -7.5017801490 7.0081672864 SOLV 534 0.0000000000 - 1619 535 TIP3 H1 7.5290803912 -6.5380466936 6.9426611657 SOLV 534 0.0000000000 - 1620 535 TIP3 H2 7.7066176932 -7.7948853953 6.0835211289 SOLV 534 0.0000000000 - 1621 536 TIP3 OH2 7.0817214911 1.7448600119 10.8666588062 SOLV 535 0.0000000000 - 1622 536 TIP3 H1 6.2082279610 1.9406904861 11.2147801101 SOLV 535 0.0000000000 - 1623 536 TIP3 H2 7.1403671070 2.4029443228 10.1340490408 SOLV 535 0.0000000000 - 1624 537 TIP3 OH2 10.7818726352 -2.5168916881 5.4108261350 SOLV 536 0.0000000000 - 1625 537 TIP3 H1 11.1770644146 -3.0345740632 6.1430737709 SOLV 536 0.0000000000 - 1626 537 TIP3 H2 11.4838738783 -2.6301371564 4.7306366435 SOLV 536 0.0000000000 - 1627 538 TIP3 OH2 11.8884649392 -4.0741496820 7.4522463304 SOLV 537 0.0000000000 - 1628 538 TIP3 H1 11.4320788710 -3.9808001548 8.3099483554 SOLV 537 0.0000000000 - 1629 538 TIP3 H2 11.5918159928 -4.9765131451 7.2133357988 SOLV 537 0.0000000000 - 1630 539 TIP3 OH2 12.7174635107 5.2530572757 7.0916568678 SOLV 538 0.0000000000 - 1631 539 TIP3 H1 13.5632436667 5.6146791911 7.4207155041 SOLV 538 0.0000000000 - 1632 539 TIP3 H2 12.7898332237 5.3857933489 6.1407728972 SOLV 538 0.0000000000 - 1633 540 TIP3 OH2 6.7995267334 0.0165020972 6.6619353527 SOLV 539 0.0000000000 - 1634 540 TIP3 H1 7.7658390908 -0.1131138248 6.7880651858 SOLV 539 0.0000000000 - 1635 540 TIP3 H2 6.6296704817 -0.6787506731 5.9859151466 SOLV 539 0.0000000000 - 1636 541 TIP3 OH2 5.6891743342 4.7271558985 12.3662090174 SOLV 540 0.0000000000 - 1637 541 TIP3 H1 5.1056731088 4.2753328998 11.7189285351 SOLV 540 0.0000000000 - 1638 541 TIP3 H2 5.4325130932 4.3241709582 13.2235179393 SOLV 540 0.0000000000 - 1639 542 TIP3 OH2 5.8166755788 -11.0834912186 10.0919476757 SOLV 541 0.0000000000 - 1640 542 TIP3 H1 4.8628016373 -11.2617608707 10.1570903086 SOLV 541 0.0000000000 - 1641 542 TIP3 H2 5.8129035699 -10.3070926514 9.4873746747 SOLV 541 0.0000000000 - 1642 543 TIP3 OH2 8.3284786761 -12.9035951671 12.1023669026 SOLV 542 0.0000000000 - 1643 543 TIP3 H1 7.4070727934 -13.0773530007 11.8469019804 SOLV 542 0.0000000000 - 1644 543 TIP3 H2 8.6878593470 -13.8051301902 12.0193004747 SOLV 542 0.0000000000 - 1645 544 TIP3 OH2 7.2693859232 -12.6198797496 8.2958692963 SOLV 543 0.0000000000 - 1646 544 TIP3 H1 7.8964557362 -12.0559390884 7.8009223586 SOLV 543 0.0000000000 - 1647 544 TIP3 H2 6.8220971618 -11.9700715297 8.8674382301 SOLV 543 0.0000000000 - 1648 545 TIP3 OH2 12.9710819568 -12.8142916540 12.8549927795 SOLV 544 0.0000000000 - 1649 545 TIP3 H1 13.4150491597 -11.9675199156 12.6305573120 SOLV 544 0.0000000000 - 1650 545 TIP3 H2 13.0208021642 -12.8234555468 13.8164459059 SOLV 544 0.0000000000 - 1651 546 TIP3 OH2 6.9116597750 3.5118641687 8.8283390310 SOLV 545 0.0000000000 - 1652 546 TIP3 H1 6.1653554848 3.4972515952 8.2010519143 SOLV 545 0.0000000000 - 1653 546 TIP3 H2 7.1058402604 4.4753890832 8.8171488644 SOLV 545 0.0000000000 - 1654 547 TIP3 OH2 9.1514647606 -11.2258060005 6.6987450428 SOLV 546 0.0000000000 - 1655 547 TIP3 H1 9.4951488887 -11.8766678666 6.0561387933 SOLV 546 0.0000000000 - 1656 547 TIP3 H2 9.9751108018 -10.9271900649 7.1435431045 SOLV 546 0.0000000000 - 1657 548 TIP3 OH2 8.5180551977 3.7135011216 6.0767290654 SOLV 547 0.0000000000 - 1658 548 TIP3 H1 8.4395601731 3.6764401826 7.0406659608 SOLV 547 0.0000000000 - 1659 548 TIP3 H2 9.4273002853 3.3779303871 5.9241545616 SOLV 547 0.0000000000 - 1660 549 TIP3 OH2 -12.7891779932 12.1694952725 11.3943871248 SOLV 548 0.0000000000 - 1661 549 TIP3 H1 -13.3922329184 12.7588782210 11.8920237115 SOLV 548 0.0000000000 - 1662 549 TIP3 H2 -13.0615783094 11.2851938930 11.7166248107 SOLV 548 0.0000000000 - 1663 550 TIP3 OH2 0.1175350599 9.5059604072 11.8842619784 SOLV 549 0.0000000000 - 1664 550 TIP3 H1 0.5708771672 9.2905400662 12.7215922560 SOLV 549 0.0000000000 - 1665 550 TIP3 H2 0.7697966010 10.0810935272 11.4537966797 SOLV 549 0.0000000000 - 1666 551 TIP3 OH2 -2.8081475070 12.7681850044 6.6766224043 SOLV 550 0.0000000000 - 1667 551 TIP3 H1 -2.4401932307 12.7180366616 7.5640162204 SOLV 550 0.0000000000 - 1668 551 TIP3 H2 -2.0934378941 12.3966034766 6.1244656925 SOLV 550 0.0000000000 - 1669 552 TIP3 OH2 3.0975852669 5.5053030397 8.3507371131 SOLV 551 0.0000000000 - 1670 552 TIP3 H1 2.2050560807 5.7413667562 8.6819954224 SOLV 551 0.0000000000 - 1671 552 TIP3 H2 3.3700779506 6.3706132222 7.9761257327 SOLV 551 0.0000000000 - 1672 553 TIP3 OH2 -3.6389761894 8.6770867029 6.9059821765 SOLV 552 0.0000000000 - 1673 553 TIP3 H1 -4.2459140198 8.6706040747 7.6732602033 SOLV 552 0.0000000000 - 1674 553 TIP3 H2 -4.0912373182 8.0200971618 6.3420421165 SOLV 552 0.0000000000 - 1675 554 TIP3 OH2 -7.3324185943 11.1832625932 12.4744252771 SOLV 553 0.0000000000 - 1676 554 TIP3 H1 -8.2854648628 11.3739089341 12.5612526146 SOLV 553 0.0000000000 - 1677 554 TIP3 H2 -7.2805386929 11.1083458897 11.4943068018 SOLV 553 0.0000000000 - 1678 555 TIP3 OH2 -2.5969553771 12.2826848822 10.6215139589 SOLV 554 0.0000000000 - 1679 555 TIP3 H1 -2.5898285046 13.1995148775 10.9346578909 SOLV 554 0.0000000000 - 1680 555 TIP3 H2 -1.7137928848 12.1712482969 10.2244485534 SOLV 554 0.0000000000 - 1681 556 TIP3 OH2 -6.6613549772 9.4068432669 5.7802269217 SOLV 555 0.0000000000 - 1682 556 TIP3 H1 -7.0355825997 9.2510450070 6.6708423509 SOLV 555 0.0000000000 - 1683 556 TIP3 H2 -7.2760165755 10.0859119636 5.4478519004 SOLV 555 0.0000000000 - 1684 557 TIP3 OH2 -12.7495212439 9.5144932227 12.2912577450 SOLV 556 0.0000000000 - 1685 557 TIP3 H1 -13.4387345731 9.2560161441 12.9410311184 SOLV 556 0.0000000000 - 1686 557 TIP3 H2 -11.9688013613 9.5751766262 12.8514489246 SOLV 556 0.0000000000 - 1687 558 TIP3 OH2 -12.2823419513 9.8806321435 8.0665281214 SOLV 557 0.0000000000 - 1688 558 TIP3 H1 -11.4408396250 10.3492806519 7.9444884243 SOLV 557 0.0000000000 - 1689 558 TIP3 H2 -12.7383628398 10.1990801993 7.2722854010 SOLV 557 0.0000000000 - 1690 559 TIP3 OH2 -10.1490802443 11.3713284913 12.0990855431 SOLV 558 0.0000000000 - 1691 559 TIP3 H1 -10.9951054817 11.4572617234 11.6158947741 SOLV 558 0.0000000000 - 1692 559 TIP3 H2 -9.9945707112 10.4007786048 12.0433297804 SOLV 558 0.0000000000 - 1693 560 TIP3 OH2 -7.2016073563 10.9702875001 9.7605827268 SOLV 559 0.0000000000 - 1694 560 TIP3 H1 -6.2317320411 10.9799304156 9.7320423757 SOLV 559 0.0000000000 - 1695 560 TIP3 H2 -7.4273728073 11.4292612571 8.9153533630 SOLV 559 0.0000000000 - 1696 561 TIP3 OH2 -7.6339311997 11.8958852330 7.2620796418 SOLV 560 0.0000000000 - 1697 561 TIP3 H1 -8.2080759641 11.7488697401 6.4923431142 SOLV 560 0.0000000000 - 1698 561 TIP3 H2 -6.8474145398 12.3183035080 6.8454407407 SOLV 560 0.0000000000 - 1699 562 TIP3 OH2 -9.6201921650 8.6922454773 12.0246896934 SOLV 561 0.0000000000 - 1700 562 TIP3 H1 -10.0954565337 7.8400329095 11.8974131216 SOLV 561 0.0000000000 - 1701 562 TIP3 H2 -8.7619493062 8.4751784349 11.6387894289 SOLV 561 0.0000000000 - 1702 563 TIP3 OH2 -1.1707319022 9.3112996465 7.9020956139 SOLV 562 0.0000000000 - 1703 563 TIP3 H1 -2.0743053412 9.2571027387 7.5128235225 SOLV 562 0.0000000000 - 1704 563 TIP3 H2 -1.0626595280 10.2607773678 8.0860774215 SOLV 562 0.0000000000 - 1705 564 TIP3 OH2 -0.2622657764 11.8339684877 9.0513989402 SOLV 563 0.0000000000 - 1706 564 TIP3 H1 0.4327039364 11.2718501514 9.4419664369 SOLV 563 0.0000000000 - 1707 564 TIP3 H2 0.2163155252 12.6654293762 8.9152122054 SOLV 563 0.0000000000 - 1708 565 TIP3 OH2 4.1620716081 11.6247882523 8.8022057580 SOLV 564 0.0000000000 - 1709 565 TIP3 H1 3.8268951989 11.4570734723 7.8826207340 SOLV 564 0.0000000000 - 1710 565 TIP3 H2 4.0120170628 12.5995931076 8.8219134964 SOLV 564 0.0000000000 - 1711 566 TIP3 OH2 -1.4000772684 7.9180750981 10.2427516509 SOLV 565 0.0000000000 - 1712 566 TIP3 H1 -1.3424903435 8.4061040567 9.3936739994 SOLV 565 0.0000000000 - 1713 566 TIP3 H2 -0.9434896232 8.5358424960 10.8598513670 SOLV 565 0.0000000000 - 1714 567 TIP3 OH2 -4.5243655874 10.4076220612 10.8886116532 SOLV 566 0.0000000000 - 1715 567 TIP3 H1 -3.8001308791 11.0529873398 10.7037166700 SOLV 566 0.0000000000 - 1716 567 TIP3 H2 -4.7398763394 10.6399258977 11.8003151340 SOLV 566 0.0000000000 - 1717 568 TIP3 OH2 -3.8523673747 7.0712187304 11.1708818185 SOLV 567 0.0000000000 - 1718 568 TIP3 H1 -3.9975907376 7.9229400450 11.6065469868 SOLV 567 0.0000000000 - 1719 568 TIP3 H2 -2.9218763150 7.1872068305 10.8650815191 SOLV 567 0.0000000000 - 1720 569 TIP3 OH2 -7.7783735633 8.6786975707 8.2135714473 SOLV 568 0.0000000000 - 1721 569 TIP3 H1 -7.8766697586 9.4716212498 8.7736543064 SOLV 568 0.0000000000 - 1722 569 TIP3 H2 -6.9041206390 8.3658356081 8.5363774815 SOLV 568 0.0000000000 - 1723 570 TIP3 OH2 -11.3117887160 11.9404354400 6.5066727514 SOLV 569 0.0000000000 - 1724 570 TIP3 H1 -11.5638661440 12.7800258242 6.9521540084 SOLV 569 0.0000000000 - 1725 570 TIP3 H2 -11.7549430164 12.0501302394 5.6651279688 SOLV 569 0.0000000000 - 1726 571 TIP3 OH2 -5.4992843952 13.0006312786 6.0470177347 SOLV 570 0.0000000000 - 1727 571 TIP3 H1 -5.3383016991 13.8337876584 5.5554652958 SOLV 570 0.0000000000 - 1728 571 TIP3 H2 -4.5853403580 12.8057245753 6.3323529535 SOLV 570 0.0000000000 - 1729 572 TIP3 OH2 3.3727407694 11.3333812230 6.2802957336 SOLV 571 0.0000000000 - 1730 572 TIP3 H1 3.8981205586 11.7679953083 5.5772167589 SOLV 571 0.0000000000 - 1731 572 TIP3 H2 2.9414077955 10.6053618322 5.7808517407 SOLV 571 0.0000000000 - 1732 573 TIP3 OH2 1.3289619187 12.9669752880 11.7097381874 SOLV 572 0.0000000000 - 1733 573 TIP3 H1 1.6415384571 12.1033085581 11.3838146148 SOLV 572 0.0000000000 - 1734 573 TIP3 H2 1.9705802231 13.1797172111 12.3904382494 SOLV 572 0.0000000000 - 1735 574 TIP3 OH2 2.3604116231 9.0535401545 5.1644536234 SOLV 573 0.0000000000 - 1736 574 TIP3 H1 2.7544818330 8.5132609967 5.8758331457 SOLV 573 0.0000000000 - 1737 574 TIP3 H2 1.4172932909 8.7973203766 5.1991551438 SOLV 573 0.0000000000 - 1738 575 TIP3 OH2 2.1538013724 10.6719263259 10.4092570446 SOLV 574 0.0000000000 - 1739 575 TIP3 H1 2.4123940869 9.7199154813 10.4051445166 SOLV 574 0.0000000000 - 1740 575 TIP3 H2 2.8860057922 11.0289897033 9.8605298818 SOLV 574 0.0000000000 - 1741 576 TIP3 OH2 2.8687938996 8.0481156189 10.3884330607 SOLV 575 0.0000000000 - 1742 576 TIP3 H1 3.0334657238 7.5096097089 11.1941530390 SOLV 575 0.0000000000 - 1743 576 TIP3 H2 2.1460124348 7.5182339036 9.9888268085 SOLV 575 0.0000000000 - 1744 577 TIP3 OH2 4.0021531712 7.7787395724 7.0735063911 SOLV 576 0.0000000000 - 1745 577 TIP3 H1 4.5203951280 7.2236014463 6.4561040704 SOLV 576 0.0000000000 - 1746 577 TIP3 H2 4.6522999863 8.4756545023 7.2975557692 SOLV 576 0.0000000000 - 1747 578 TIP3 OH2 -13.0136337643 8.0096891327 9.8629301565 SOLV 577 0.0000000000 - 1748 578 TIP3 H1 -12.8964367404 8.4377331588 10.7330147080 SOLV 577 0.0000000000 - 1749 578 TIP3 H2 -12.7547074377 8.7460769511 9.2675333990 SOLV 577 0.0000000000 - 1750 579 TIP3 OH2 3.6904139871 6.6132477373 12.5251780435 SOLV 578 0.0000000000 - 1751 579 TIP3 H1 4.3532549596 5.9020249817 12.4342851707 SOLV 578 0.0000000000 - 1752 579 TIP3 H2 4.2839980679 7.3362700680 12.7915086022 SOLV 578 0.0000000000 - 1753 580 TIP3 OH2 -10.6631226210 6.1856386047 11.6553821598 SOLV 579 0.0000000000 - 1754 580 TIP3 H1 -11.1541455762 5.9706574713 10.8553518635 SOLV 579 0.0000000000 - 1755 580 TIP3 H2 -10.3022849899 5.3017497014 11.8895763877 SOLV 579 0.0000000000 - 1756 581 TIP3 OH2 -11.9056814565 6.1381202559 8.1840775661 SOLV 580 0.0000000000 - 1757 581 TIP3 H1 -11.2051274310 6.6493573449 7.7209110838 SOLV 580 0.0000000000 - 1758 581 TIP3 H2 -12.2820048267 6.8140750380 8.7890825955 SOLV 580 0.0000000000 - 1759 582 TIP3 OH2 -6.0327396377 5.5743121551 12.3894930580 SOLV 581 0.0000000000 - 1760 582 TIP3 H1 -5.2803520628 6.0881517591 12.0485951132 SOLV 581 0.0000000000 - 1761 582 TIP3 H2 -6.0082043194 5.7590298655 13.3399050836 SOLV 581 0.0000000000 - 1762 583 TIP3 OH2 0.8083229638 6.4019906845 9.5551595864 SOLV 582 0.0000000000 - 1763 583 TIP3 H1 0.0202581298 6.9446279327 9.7630093545 SOLV 582 0.0000000000 - 1764 583 TIP3 H2 0.3979631837 5.5127619921 9.6396836903 SOLV 582 0.0000000000 - 1765 584 TIP3 OH2 -9.8088396864 7.4381089269 6.7882657562 SOLV 583 0.0000000000 - 1766 584 TIP3 H1 -9.2887124011 6.8907621454 6.1687952004 SOLV 583 0.0000000000 - 1767 584 TIP3 H2 -9.1014771906 7.8340107961 7.3461302463 SOLV 583 0.0000000000 - 1768 585 TIP3 OH2 -5.2315781203 8.4331333212 9.1509593987 SOLV 584 0.0000000000 - 1769 585 TIP3 H1 -4.8908631997 7.6527589618 9.6260240823 SOLV 584 0.0000000000 - 1770 585 TIP3 H2 -4.9708639414 9.1492609853 9.7724603730 SOLV 584 0.0000000000 - 1771 586 TIP3 OH2 6.0509435816 12.9793992513 10.7676914135 SOLV 585 0.0000000000 - 1772 586 TIP3 H1 6.1337409833 13.7670578927 10.1995912532 SOLV 585 0.0000000000 - 1773 586 TIP3 H2 5.4469939511 12.4421936110 10.2311159842 SOLV 585 0.0000000000 - 1774 587 TIP3 OH2 11.0271300589 11.0000500360 12.4849376660 SOLV 586 0.0000000000 - 1775 587 TIP3 H1 10.0871266270 11.1592616193 12.2773766227 SOLV 586 0.0000000000 - 1776 587 TIP3 H2 11.4166781593 11.0139210382 11.5840050780 SOLV 586 0.0000000000 - 1777 588 TIP3 OH2 12.4902652740 10.0775706932 5.6549025370 SOLV 587 0.0000000000 - 1778 588 TIP3 H1 12.2530939155 9.3960101507 6.3128549201 SOLV 587 0.0000000000 - 1779 588 TIP3 H2 11.7784006063 9.9927399003 5.0060071586 SOLV 587 0.0000000000 - 1780 589 TIP3 OH2 5.8938428936 8.2870010722 12.8688115017 SOLV 588 0.0000000000 - 1781 589 TIP3 H1 6.8309043773 8.2657512232 13.1155118376 SOLV 588 0.0000000000 - 1782 589 TIP3 H2 5.9686028858 8.1830912981 11.8935124837 SOLV 588 0.0000000000 - 1783 590 TIP3 OH2 5.8909644781 9.7115977081 7.8983240889 SOLV 589 0.0000000000 - 1784 590 TIP3 H1 6.5824269894 10.2932012424 7.5189634862 SOLV 589 0.0000000000 - 1785 590 TIP3 H2 5.2915354643 10.3983923164 8.2566547157 SOLV 589 0.0000000000 - 1786 591 TIP3 OH2 8.2748070295 11.3294937149 11.9647595923 SOLV 590 0.0000000000 - 1787 591 TIP3 H1 7.5301399672 11.5698585567 11.3868602524 SOLV 590 0.0000000000 - 1788 591 TIP3 H2 8.3390949029 10.3566827301 11.8101032728 SOLV 590 0.0000000000 - 1789 592 TIP3 OH2 11.9061693360 11.0026844798 9.8098315301 SOLV 591 0.0000000000 - 1790 592 TIP3 H1 12.8034589820 11.3636220513 9.7091831294 SOLV 591 0.0000000000 - 1791 592 TIP3 H2 11.4544224960 11.3875936036 9.0232006745 SOLV 591 0.0000000000 - 1792 593 TIP3 OH2 10.8051570462 11.7704074733 7.4585369985 SOLV 592 0.0000000000 - 1793 593 TIP3 H1 9.8945672711 11.9347305003 7.1739457570 SOLV 592 0.0000000000 - 1794 593 TIP3 H2 11.2267715912 11.4106742515 6.6601936933 SOLV 592 0.0000000000 - 1795 594 TIP3 OH2 8.8430028842 8.6952376630 11.6804295915 SOLV 593 0.0000000000 - 1796 594 TIP3 H1 8.5292772461 7.7639546511 11.7311906981 SOLV 593 0.0000000000 - 1797 594 TIP3 H2 9.7726545715 8.5687101579 11.4553850179 SOLV 593 0.0000000000 - 1798 595 TIP3 OH2 11.5242981626 8.6008200093 7.9291380475 SOLV 594 0.0000000000 - 1799 595 TIP3 H1 11.5242299134 9.3521265463 8.5476476976 SOLV 594 0.0000000000 - 1800 595 TIP3 H2 12.0574540472 7.9616179424 8.4272455184 SOLV 594 0.0000000000 - 1801 596 TIP3 OH2 7.4497366162 11.9368566557 7.0832488615 SOLV 595 0.0000000000 - 1802 596 TIP3 H1 7.4075869507 12.7577922734 7.6220170643 SOLV 595 0.0000000000 - 1803 596 TIP3 H2 7.2630859826 12.2973469587 6.2157619005 SOLV 595 0.0000000000 - 1804 597 TIP3 OH2 5.7097166090 8.0253780964 10.0585988887 SOLV 596 0.0000000000 - 1805 597 TIP3 H1 4.7365920972 7.9496407235 10.0268872461 SOLV 596 0.0000000000 - 1806 597 TIP3 H2 5.8718706227 8.6243540221 9.2993910119 SOLV 596 0.0000000000 - 1807 598 TIP3 OH2 8.0787502908 6.1460298604 12.2305234143 SOLV 597 0.0000000000 - 1808 598 TIP3 H1 7.1735307042 5.7696658608 12.2030357696 SOLV 597 0.0000000000 - 1809 598 TIP3 H2 8.5841657341 5.3160901805 12.1194638231 SOLV 597 0.0000000000 - 1810 599 TIP3 OH2 7.2331872877 6.1851469255 8.3640443952 SOLV 598 0.0000000000 - 1811 599 TIP3 H1 7.8307563653 6.7348380083 7.8238116023 SOLV 598 0.0000000000 - 1812 599 TIP3 H2 6.8594938521 6.8247947323 8.9938403155 SOLV 598 0.0000000000 - 1813 600 TIP3 OH2 12.5933578750 5.5453085498 12.5089937108 SOLV 599 0.0000000000 - 1814 600 TIP3 H1 13.3282198949 6.1436416838 12.3299280003 SOLV 599 0.0000000000 - 1815 600 TIP3 H2 12.6252301830 5.4502643340 13.4819742322 SOLV 599 0.0000000000 - 1816 601 TIP3 OH2 9.1308797257 7.5991280083 6.6504516598 SOLV 600 0.0000000000 - 1817 601 TIP3 H1 9.5513598355 6.9625540326 6.0407986708 SOLV 600 0.0000000000 - 1818 601 TIP3 H2 9.9047252837 7.9246494544 7.1527992332 SOLV 600 0.0000000000 diff --git a/data/benz/waterbox/step3_pbcsetup.inp b/data/benz/waterbox/step3_pbcsetup.inp deleted file mode 100644 index e8699ee5..00000000 --- a/data/benz/waterbox/step3_pbcsetup.inp +++ /dev/null @@ -1,98 +0,0 @@ -* GENERATED BY CHARMM-GUI (http://www.charmm-gui.org) v3.2.2 on Apr, 13. 2021. JOBID=1830487955 -* SETUP PERIODIC BOUNDARY CONDITION -* - -DIMENS CHSIZE 5000000 MAXRES 3000000 - -! Read topology and parameter files -stream toppar.str - -!Read PSF and Coordinates -open read unit 10 card name step1_pdbreader.psf -read psf unit 10 card - - -stream step2_solvator.str - -open read unit 10 card name step2_solvator.crd -read coor unit 10 card - - -! -! Setup PBC (Periodic Boundary Condition) -! - -stream step2.1_waterbox.prm - -COOR CONVERT ALIGNED SYMMETRIC @A @B @C @alpha @beta @gamma - -open read unit 10 card name crystal_image.str -CRYSTAL DEFINE @XTLtype @A @B @C @alpha @beta @gamma -CRYSTAL READ UNIT 10 CARD - -!Image centering by residue -IMAGE BYRESID XCEN @xcen YCEN @ycen ZCEN @zcen sele resname TIP3 end - -! -! Nonbonded Options -! - -system "python checkfft.py ?XTLA ?XTLB ?XTLC > checkfft.str" -stream checkfft.str - - -nbonds atom vatom vfswitch bycb - - ctonnb 10.0 ctofnb 12.0 cutnb 16.0 cutim 16.0 - - inbfrq -1 imgfrq -1 wmin 1.0 cdie eps 1.0 - - ewald pmew fftx @fftx ffty @ffty fftz @fftz kappa .34 spline order 6 -energy - -! -! cons fix all heavy atoms except generated water molecules and -! short minimization -! - -cons fix sele .not. ( hydrogen .or. segid SOLV ) end - -mini SD nstep 50 nprint 5 -mini ABNR nstep 50 nprint 5 - -cons fix sele none end - - -! -! Write coordinates and system information -! - -open write unit 10 card name step3_pbcsetup.psf -write psf unit 10 card - -open write unit 10 card name step3_pbcsetup.oldpsf -write psf unit 10 card oldpsf - -open write unit 10 card name step3_pbcsetup.pdb -write coor unit 10 pdb - -open write unit 10 card name step3_pbcsetup.crd -write coor unit 10 card - -open write unit 90 card name step3_pbcsetup.str -write title unit 90 -* set BoxType = @BoxType -* set XTLtype = @XTLtype -* set A = @A -* set B = @B -* set C = @C -* set Alpha = @Alpha -* set Beta = @Beta -* set Gamma = @Gamma -* set fftx = @fftx -* set ffty = @ffty -* set fftz = @fftz -* set xcen = @xcen -* set ycen = @ycen -* set zcen = @zcen -* - - -stop diff --git a/data/benz/waterbox/step3_pbcsetup.out b/data/benz/waterbox/step3_pbcsetup.out deleted file mode 100644 index 680ad2f0..00000000 --- a/data/benz/waterbox/step3_pbcsetup.out +++ /dev/null @@ -1,3893 +0,0 @@ -1 - Chemistry at HARvard Macromolecular Mechanics - (CHARMM) - Developmental Version 45a2 February 15, 2020 - Revision unknown - Copyright(c) 1984-2020 President and Fellows of Harvard College - All Rights Reserved - Current operating system: Linux-3.10.0-1127.19.1.el7.x86_64(x86_64) - Compiler version: Intel 1800.1 - Created on 4/13/21 at 5:09:43 by user: apache - - Maximum number of ATOMS: 360720, and RESidues: 120240 - RDTITL> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. JOBID=1830487955 - RDTITL> * SETUP PERIODIC BOUNDARY CONDITION - RDTITL> * - - CHARMM> - - CHARMM> DIMENS CHSIZE 5000000 MAXRES 3000000 -Size Original New -MAXA 360720 5000000 -MAXB 360720 5000000 -MAXT 721440 10000000 -MAXP 1082160 15000000 -MAXIMP 180360 2500000 -MAXNB 90180 1250000 -MAXPAD 360720 5000000 -MAXRES 120240 3000000 -MAXSEG 45090 625000 -MAXATC 1400 -MAXCB 3000 -MAXCT 50000 -MAXCP 20000 -MAXCI 1200 -MAXCH 6400 -MAXCN 502503 -MAXCRT 120240 1666666 - - CHARMM> - - CHARMM> ! Read topology and parameter files - CHARMM> stream toppar.str - VOPEN> Attempting to open::toppar.str:: - OPNLGU> Unit 99 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar.str - - INPUT STREAM SWITCHING TO UNIT 99 - RDTITL> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. JOBID=1830487955 - RDTITL> * STREAM FILE FOR TOPOLOGY AND PARAMETER READING - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! protein topology and parameter - CHARMM> open read card unit 10 name toppar/top_all36_prot.rtf - VOPEN> Attempting to open::toppar/top_all36_prot.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_prot.rtf - - CHARMM> read rtf card unit 10 - MAINIO> Residue topology file being read from unit 10. - TITLE> *>>>>>>>>CHARMM36 ALL-HYDROGEN TOPOLOGY FILE FOR PROTEINS <<<<<< - TITLE> *>>>>> INCLUDES PHI, PSI CROSS TERM MAP (CMAP) CORRECTION <<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>>> MAY 2011 <<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - TITLE> * PARAMETER SET DISCUSSION FORUM - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36m_prot.prm - VOPEN> Attempting to open::toppar/par_all36m_prot.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36m_prot.prm - - CHARMM> read para card unit 20 flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> *>>>> CHARMM36 ALL-HYDROGEN PARAMETER FILE FOR PROTEINS <<<<<<<<<< - TITLE> *>>>>> INCLUDES PHI, PSI CROSS TERM MAP (CMAP) CORRECTION <<<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>>> JAN. 2016 <<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - TITLE> * PARAMETER SET DISCUSSION FORUM - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! nucleic acids - CHARMM> open read card unit 10 name toppar/top_all36_na.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_na.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_na.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * \\\\ CHARMM36 ALL-HYDROGEN NUCLEIC ACID TOPOLOGY FILE //// - TITLE> * ALEXANDER D. MACKERELL JR. AND COWORKERS - TITLE> * APRIL 2011 - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - TITLE> * PARAMETER SET DISCUSSION FORUM - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_na.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_na.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_na.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * \\\\ CHARMM36 ALL-HYDROGEN NUCLEIC ACID PARAMETER FILE //// - TITLE> * ALEXANDER D. MACKERELL JR. AND COWORKERS - TITLE> * APRIL 2011 - TITLE> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG PARAMETER - TITLE> * SET DISCUSSION FORUM - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! carbohydrates - CHARMM> open read card unit 10 name toppar/top_all36_carb.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_carb.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_carb.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * $ID: TOP_ALLXX_SUGAR.INP,V 1.106 2014/08/19 19:07:43 ALEX EXP $ - TITLE> *>>>>>>>>>>>> ALL-HYDROGEN TOPOLOGIES USED IN THE <<<<<<<<<<<<<<<< - TITLE> *>>>>> DEVELOPMENT OF THE CHARMM CARBOHYDRATE FORCE FIELD<<<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>> JUNE 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> *>>>>>>>> DIRECT COMMENTS TO ALEXANDER D. MACKERELL JR. <<<<<<<<<< - TITLE> *>>>>>>>>>> VIA THE CHARMM WEB SITE: WWW.CHARMM.ORG <<<<<<<<<<<<<< - TITLE> *>>>>>>>>>>>>>>> PARAMETER SET DISCUSSION FORUM <<<<<<<<<<<<<<<<<< - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_carb.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_carb.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_carb.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * $ID: PAR_ALLXX_SUGAR.INP,V 1.132 2014/08/19 19:03:21 ALEX EXP $ - TITLE> *>>>>>>>>>>>> ALL-HYDROGEN PARAMETERS USED IN THE <<<<<<<<<<<<<<<< - TITLE> *>>>>> DEVELOPMENT OF THE CHARMM CARBOHYDRATE FORCE FIELD<<<<<<<< - TITLE> *>>>>>>>>>>>>>>>>>>>>>>>>> JUNE 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< - TITLE> *>>>>>>>> DIRECT COMMENTS TO ALEXANDER D. MACKERELL JR. <<<<<<<<<< - TITLE> *>>>>>>>>>> VIA THE CHARMM WEB SITE: WWW.CHARMM.ORG <<<<<<<<<<<<<< - TITLE> *>>>>>>>>>>>>>>> PARAMETER SET DISCUSSION FORUM <<<<<<<<<<<<<<<<<< - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! lipids - CHARMM> open read card unit 10 name toppar/top_all36_lipid.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_lipid.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_lipid.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * \\\\\\\ CHARMM36 ALL-HYDROGEN LIPID TOPOLOGY FILE /////// - TITLE> * ALL COMMENTS AND QUESTIONS SHOULD BE SUBMITTED TO THE - TITLE> * PARAMETER FORUM AT THE CHARMM WEBSITE: WWW.CHARMM.ORG - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_lipid.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_lipid.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_lipid.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * \\\\\\\ CHARMM36 ALL-HYDROGEN LIPID PARAMETER FILE /////// - TITLE> * ALL COMMENTS AND QUESTIONS SHOULD BE SUBMITTED TO THE - TITLE> * PARAMETER FORUM AT THE CHARMM WEBSITE: WWW.CHARMM.ORG - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! CGENFF - CHARMM> open read card unit 10 name toppar/top_all36_cgenff.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_all36_cgenff.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_all36_cgenff.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * -------------------------------------------------------------------------- * - TITLE> * CGENFF: TOPOLOGY FOR THE CHARMM GENERAL FORCE FIELD V. 4.4 * - TITLE> * FOR SMALL MOLECULE DRUG DESIGN * - TITLE> * -------------------------------------------------------------------------- * - TITLE> * - - DRUDES PARTICLES WILL BE GENERATED AUTOMATICALLY FOR ALL ATOMS WITH NON-ZERO ALPHA - Thole-type dipole screening, Slater-Delta shape {S(u) = 1 - (1+u/2)*exp(-u)}, default radius = 1.300000 - - CHARMM> - - CHARMM> open read card unit 20 name toppar/par_all36_cgenff.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::toppar/par_all36_cgenff.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_all36_cgenff.prm - - CHARMM> read para card unit 20 append flex - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * -------------------------------------------------------------------------- * - TITLE> * CGENFF: PARAMETERS FOR THE CHARMM GENERAL FORCE FIELD V. 4.4 * - TITLE> * FOR SMALL MOLECULE DRUG DESIGN * - TITLE> * -------------------------------------------------------------------------- * - TITLE> * 2017/8: IF PROTEIN, NUCLEIC ACID AND CARBOHYDRATE TOPOLOGY AND PARAMETER FILES - TITLE> * ARE NOT READ PRIOR TO THE CGENFF FILES "WARNING: ATOMS IN NBFIX ' errors will - TITLE> * BE ENCOUNTERED. THESE CAN BE PASSED BY SETTING BOMLEV ( -2) PRIOR TO READING - TITLE> * THIS FILE. IN ADDITION, WHEN GENERATING AROMATIC HALOGENS (CL, BR, I) WITH - TITLE> * PRE C41B/C42A VERSIONS OF CHARMM "MISSING PARAMETER" ERRORS WILL BE - TITLE> * ENCOUNTERED THAT ALSO REQUIRE SETTING BOMLEV ( -2). - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! Interface FF - CHARMM> open read card unit 10 name toppar/top_interface.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/top_interface.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/top_interface.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * INTERFACE FF - TITLE> * TOPOLOGY FOR NANOMATERIALS - TITLE> * - - CHARMM> - - CHARMM> open read card unit 10 name toppar/par_interface.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::toppar/par_interface.prm:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/par_interface.prm - - CHARMM> read para card unit 10 append flex - - PARAMETER FILE BEING READ FROM UNIT 10 - TITLE> * INTERFACE FF - TITLE> * TOPOLOGY AND PARAMETER FOR CALY MINERALS, CEMENT MINERALS - TITLE> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> stream toppar/toppar_all36_nano_lig.str - VOPEN> Attempting to open::toppar/toppar_all36_nano_lig.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_nano_lig.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR NANO-LIGAND - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SYNTHETIC POLYMER PARAMETER - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_nanolig_patch.str - VOPEN> Attempting to open::toppar/toppar_all36_nanolig_patch.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_nanolig_patch.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for synthetic polymer - CHARMM> stream toppar/toppar_all36_synthetic_polymer.str - VOPEN> Attempting to open::toppar/toppar_all36_synthetic_polymer.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_synthetic_polymer.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SYNTHETIC POLYMER PARAMETER - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 432): CG1N CG32 is replaced - PARRDR> Error: Repeated BOND parameter ( 807): CG32 NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1180): CG32 CG1N NG1T is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2090): CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1960): CG2O CG31 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1232): CG33 CG2D CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2080): CG1N CG32 HGA2 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2012): CG32 CG31 OG30 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2894): CG32 NG31 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1964): CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1974): CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1958): CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1984): CG2R CG31 OG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 3631): CG2O CG30 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6418): CG32 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6418): CG32 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3818): OG31 CG2O CG31 NG2S is replaced - PARRDR> Error: Repeated DIHE parameter ( 7125): HGA3 CG33 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2991): CG33 CG2D CG33 HGA3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6440): CG33 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6440): CG33 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6060): OG30 CG31 CG32 HGA2 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2934): CG2D CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2935): CG2D CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3807): OG30 CG2O CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6731): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6732): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6733): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6731): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6732): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6733): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6731): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6732): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6733): CG2D CG32 NG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6327): CG2D CG32 CG32 CG2D is replaced - PARRDR> Error: Repeated DIHE parameter ( 6328): CG2D CG32 CG32 CG2D is replaced - PARRDR> Error: Repeated DIHE parameter ( 6737): CG2D CG32 NG31 HGPA is replaced - PARRDR> Error: Repeated DIHE parameter ( 3796): OG2D CG2O CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6058): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6059): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6058): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6059): OG30 CG31 CG32 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6780): HGA2 CG32 NG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2978): HGA4 CG2D CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6116): CG2O CG31 CG33 HGA3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3805): OG30 CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6228): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6229): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6230): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6228): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6229): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6230): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6228): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6229): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6230): CG2R CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3900): OG2D CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5935): CG32 CG31 CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3810): OG30 CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3811): OG30 CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5937): CG33 CG31 CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2936): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2937): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2938): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2936): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2937): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2938): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2936): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2937): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2938): CG2D CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6222): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6223): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6224): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6222): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6223): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6224): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6222): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6223): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6224): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6219): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6220): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6221): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6219): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6220): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6221): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6219): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6220): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6221): CG2O CG31 OG31 HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5909): CG2O CG31 CG31 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2968): CG33 CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2969): CG33 CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 2970): CG33 CG2D CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3815): OG31 CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3820): OG31 CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5908): CG2O CG31 CG31 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3794): OG2D CG2O CG31 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5913): CG2O CG31 CG31 HGA1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 3800): OG2D CG2O CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4935): CG2R CG2R CG31 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6008): CG31 CG31 CG32 OG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5941): CG33 CG31 CG31 OG31 is replaced - PARRDR> Error: Repeated IMPH parameter ( 142): CG2O OG2D OG2D CG31 is replaced - PARRDR> Error: Repeated IMPH parameter ( 141): CG2O OG2D OG2D CG30 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_synthetic_polymer_patch.str - VOPEN> Attempting to open::toppar/toppar_all36_synthetic_polymer_patch.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_synthetic_polymer_patch.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_polymer_solvent.str - VOPEN> Attempting to open::toppar/toppar_all36_polymer_solvent.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_polymer_solvent.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SYNTHETIC_POLYMER - RDTITL> * - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SYNTHETIC POLYMER PARAMETER - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for water and ions - CHARMM> stream toppar/toppar_water_ions.str - VOPEN> Attempting to open::toppar/toppar_water_ions.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_water_ions.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPLOGY AND PARAMETER INFORMATION FOR WATER AND IONS. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_water_ions.inp - CHARMM> - - CHARMM> ! IMPORTANT NOTE: this file contains NBFixes between carboxylates and sodium, - CHARMM> ! which will only apply if the main files containing carboxylate atom types - CHARMM> ! have been read in first! - CHARMM> - - CHARMM> !references - CHARMM> ! - CHARMM> !TIP3P water model - CHARMM> ! - CHARMM> !W.L. Jorgensen; J.Chandrasekhar; J.D. Madura; R.W. Impey; - CHARMM> !M.L. Klein; "Comparison of simple potential functions for - CHARMM> !simulating liquid water", J. Chem. Phys. 79 926-935 (1983). - CHARMM> ! - CHARMM> !IONS - CHARMM> ! - CHARMM> !Ions from Roux and coworkers - CHARMM> ! - CHARMM> !Beglov, D. and Roux, B., Finite Representation of an Infinite - CHARMM> !Bulk System: Solvent Boundary Potential for Computer Simulations, - CHARMM> !Journal of Chemical Physics, 1994, 100: 9050-9063 - CHARMM> ! - CHARMM> !ZINC - CHARMM> ! - CHARMM> !Stote, R.H. and Karplus, M. Zinc Binding in Proteins and - CHARMM> !Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: - CHARMM> !Structure, Function, and Genetics 23:12-31 (1995) - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "434" - Parameter: NAT <- "434" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "434" - Parameter: NAT -> "434" - RDCMND: can not substitute energy "?NATC"" - Comparing ""434"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "434" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR WATER AND IONS - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR WATER AND IONS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> ! The following section contains NBFixes for sodium interacting with - CHARMM> ! carboxylate oxygens of various CHARMM force fields. It will generate - CHARMM> ! level -1 warnings whenever any of these force fields have not been - CHARMM> ! read prior to the current stream file. Since we don't want to force - CHARMM> ! the user to always read all the force fields, we're suppressing the - CHARMM> ! warnings. The only side effect is that you will have "most severe - CHARMM> ! warning was at level 0" at the end of your output. Also note that - CHARMM> ! the user is responsible for reading the current file last if they - CHARMM> ! want the NBFixes to apply. A more elegant solution would require new - CHARMM> ! features to be added to CHARMM. - CHARMM> ! parallel fix, to avoid duplicated messages in the log - CHARMM> set para - Parameter: PARA <- "" - - CHARMM> if ?NUMNODE gt 1 set para node 0 - RDCMND substituted energy or value "?NUMNODE" to "1" - Comparing "1" and "1". - IF test evaluated as false. Skipping command - - CHARMM> - - CHARMM> set wrn ?WRNLEV - RDCMND substituted energy or value "?WRNLEV" to "5" - Parameter: WRN <- "5" - - CHARMM> ! Some versions of CHARMM don't seem to initialize wrnlev... - CHARMM> if "@WRN" eq "?WRNLEV" set wrn 5 - Parameter: WRN -> "5" - RDCMND: can not substitute energy "?WRNLEV"" - Comparing ""5"" and ""?WRNLEV"". - IF test evaluated as false. Skipping command - - CHARMM> set bom ?bomlev - RDCMND substituted energy or value "?BOMLEV" to "0" - Parameter: BOM <- "0" - - CHARMM> WRNLEV -1 @PARA - Parameter: PARA -> "" - - CHARMM> BOMLEV -1 @PARA - Parameter: PARA -> "" - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NBFIX BETWEEN CARBOXYLATE AND SODIUM - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> BOMLEV @bom @PARA - Parameter: BOM -> "0" - Parameter: PARA -> "" - - CHARMM> WRNLEV @wrn @PARA - Parameter: WRN -> "5" - Parameter: PARA -> "" - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_dum_noble_gases.str - VOPEN> Attempting to open::toppar/toppar_dum_noble_gases.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_dum_noble_gases.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPLOGY AND PARAMETER INFORMATION FOR HELIUM, NEON AND A DUMMY ATOM. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_dum_nobel_gases.inp - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "451" - Parameter: NAT <- "451" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "451" - Parameter: NAT -> "451" - RDCMND: can not substitute energy "?NATC"" - Comparing ""451"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "451" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR HELIUM, NEON AND A DUMMY ATOM. - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR HELIUM, NEON AND A DUMMY ATOM. - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_ions_won.str - VOPEN> Attempting to open::toppar/toppar_ions_won.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_ions_won.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOP_IONS_WON.STR: GENERAL MODEL FOR MONO-, DI-, AND TRIVALENT CATIONS - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !This is a comprehensive set of ions developed using stochastic boundary - CHARMM> !conditions. It is strongly recommended that ion parameters in - CHARMM> !toppar_water_ions.str be used if available, as they are more highly - CHARMM> !optimized. Accordingly, those ions have been commented in this - CHARMM> !file. - CHARMM> ! - CHARMM> !reference - CHARMM> !Won, Y., "Force Field for Monovalent, Divalent, and Trivalent Cations - CHARMM> !Developed under the Solvent Boundary Potential," Journal of Physical - CHARMM> !Chemistry A., 116: 11763-11767, 2012. - CHARMM> - - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "454" - Parameter: NAT <- "454" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "454" - Parameter: NAT -> "454" - RDCMND: can not substitute energy "?NATC"" - Comparing ""454"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "454" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR WATER AND IONS - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PAR_CATION.PRM FOR MONO-, DI-, AND TRIVALENT CATIONS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for protein - CHARMM> stream toppar/toppar_all36_prot_arg0.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_arg0.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_arg0.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> *>>>>>> ALL-HYDROGEN TOPOLOGY FOR NEUTRAL ARG <<<<<<<<<<<<<<<<<<<< - RDTITL> *>>>>>>>>>>>>>>>>>>>>>>> 2007 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - RDTITL> *>>>>>>>> DIRECT COMMENTS TO ALEXANDER D. MACKERELL JR. <<<<<<<<<< - RDTITL> *>>>>>>>>>>>>>>> PARAMETER FORUM, WWW.CHARMM.ORG <<<<<<<<<<<<<<<<< - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! Atom names include "R" (for Arg) as the second letter. The - CHARMM> ! only other atom types in the additive FF with this second - CHARMM> ! letter are histidine [HN]R[123] in the protein FF and CRL[12] - CHARMM> ! in toppar_all36_lipid_cholesterol.str , so no more conflicts. - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.rtf - CHARMM> ! - CHARMM> !Testcase - CHARMM> !test_all36_prot_arg0.inp - CHARMM> - - CHARMM> !Li, L., Vorobyov, I.V., MacKerell, Jr., A.D., Allen, T.W., "Is - CHARMM> !arginine charged in a membrane?" Biophysical Journal, 94: L11-L13, - CHARMM> !2008, PMCID: PMC2157258 - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR PROTEIN RELATED MODEL COMPOUNDS - RDTITL> * -*** WARNING **** residue MGU1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MGU1 0.00 -*** WARNING **** residue MGU2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MGU2 0.00 - There were 2 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> - RDTITL> No title read. - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_c36m_d_aminoacids.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_c36m_d_aminoacids.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_c36m_d_aminoacids.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> *>>>>>>CHARMM36 ALL-HYDROGEN TOPPAR FILE FOR D-PROTEINS <<<<<<< - RDTITL> *>>>>>>>>>>>>>>>>>>>>>>>>>> JAN. 2016 <<<<<<<<<<<<<<<<<<<<<<<<<<<< - RDTITL> * ALL COMMENTS TO THE CHARMM WEB SITE: WWW.CHARMM.ORG - RDTITL> * PARAMETER SET DISCUSSION FORUM - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !update 2016/2. use directly inverted CMAPs - CHARMM> - - CHARMM> !toppar stream file for D-amino acids. Includes new residue - CHARMM> !names, inverted CMAP and additional parameters. - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36m_prot.prm - CHARMM> ! - CHARMM> !Testcase - CHARMM> !test_all36_d_amino_acid.inp - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "518" - Parameter: NAT <- "518" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "518" - Parameter: NAT -> "518" - RDCMND: can not substitute energy "?NATC"" - Comparing ""518"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "518" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR D- AMINOACIDS - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR D- AMINOACIDS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_fluoro_alkanes.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_fluoro_alkanes.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_fluoro_alkanes.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETERS FOR FLUORINATED ALKANES. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !These parameters are maintained for historic reasons. The CGenFF - CHARMM> !halogen parameters are a significant improvement over these - CHARMM> !parameters. - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_prot_fluoro_alkanes.inp - CHARMM> - - CHARMM> !Reference - CHARMM> !Chen, I.-J., Yin, D. and MacKerell, Jr., A.D., "Combined Ab - CHARMM> !initio/Empirical Approach for Optimization of Lennard-Jones Parameters - CHARMM> !for Polar-Neutral Compounds," Journal of Computational Chemistry, - CHARMM> !2002, 23:199-213. - CHARMM> ! - CHARMM> !Note that these parameters are higly optimized to reproduce the - CHARMM> !corresponding condensed phase properties and have not been incorporated - CHARMM> !into the CHARMM22 or CHARMM27 biomolecular force fields - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR FLUOROALKANES - RDTITL> * -*** WARNING **** residue ETHA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETHA 0.0 -*** WARNING **** residue FETH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI FETH 0.0 -*** WARNING **** residue DFET already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DFET 0.0 -*** WARNING **** residue TFET already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TFET 0.0 -*** WARNING **** residue TFE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TFE 0.0 - There were 5 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * FLUOROALKANE PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_heme.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_heme.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_heme.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETER STREAM FILE FOR HEME AND RELATED - RDTITL> * LIGANDS AND PATCHES. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !updated 2016/2, allow for use of AUTOGENERATE ANGLE DIHEDRAl PATCH - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_prot_heme.inp - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR HEME AND RELATED COMPOUNDS AND PATCHES - RDTITL> * -*** WARNING **** residue CO2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI CO2 0.00 - There were 1 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * ADDITIONAL PARAMETERS FOR HEME - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_na_combined.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_na_combined.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_na_combined.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETER STREAM FILE FOR PATCHES TO CREATE - RDTITL> * MODEL COMPOUNDS AND PATCHES THAT REQUIRE BOTH PROTEIN AND - RDTITL> * NUCLEIC ACID TOPOLOGY AND PARAMETER INFORMATION - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> !top_all36_na.rtf - CHARMM> !par_all36_na.prm - CHARMM> !stream/toppar_all36_prot_fluoro_alkanes.str ! atom types an parameters for fluorinated compounds - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_prot_na_combined.inp - CHARMM> - - CHARMM> !all patches must be followed by AUTOGENERATE ANGLES DIHEDRALS - CHARMM> - - CHARMM> !PHOSPHOTYROSINE - CHARMM> ! - CHARMM> !Feng, M.-H., Philippopoulos, M., MacKerell, Jr., A.D. and Lim, C. - CHARMM> !Structural Characterization of the Phosphotyrosine Binding Region of a - CHARMM> !High-Affinity aSH2 Domain-Phosphopeptide Complex by Molecular Dynamics - CHARMM> !Simulation and Chemical Shift Calculations. Journal of the American - CHARMM> !Chemical Society, 1996, 118: 11265-11277. - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR PHOSPHORYLATED AMINO ACIDS - RDTITL> * -*** WARNING **** residue THFI already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THFI 0.00 -*** WARNING **** residue THMI already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THMI 0.00 -*** WARNING **** residue THFA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THFA 0.00 -*** WARNING **** residue THAO already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI THAO 0.00 -*** WARNING **** residue RNUS already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RNUS 0.00 -*** WARNING **** residue NUCL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NUCL -1.00 -*** WARNING **** residue PPH1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PPH1 -1.00 -*** WARNING **** residue BMPH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BMPH -1.00 -*** WARNING **** residue BMPD already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BMPD -2.00 -*** WARNING **** residue BDFP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BDFP -1.00 -*** WARNING **** residue BDFD already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BDFD -2.00 -*** WARNING **** residue EP_2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI EP_2 -2.00 -*** WARNING **** residue IP_2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI IP_2 -2.00 - There were 13 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * ADDITIONAL PARAMETERS FOR PHOSPHORYLATED AMINO ACIDS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_retinol.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_retinol.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_retinol.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR RETINOL AND RETINAL PARAMETERS - RDTITL> * A. LOCCISANO, A.M.W., J. EVANSECK AND A.D. MACKERELL, JR. - RDTITL> * APRIL, 2005 - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !use with c36 protein force fields - CHARMM> !top_all36_prot.rtf - CHARMM> !par_all36_prot.prm - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * RETINAL/RETINOL AND RELATED MODEL COMPOUNDS - RDTITL> * -*** WARNING **** residue BTE2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BTE2 0.00 -*** WARNING **** residue 13DB already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI 13DB 0.00 -*** WARNING **** residue 13DP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI 13DP 0.00 -*** WARNING **** residue DMB1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DMB1 0.00 -*** WARNING **** residue DMP1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DMP1 0.00 -*** WARNING **** residue DMP2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DMP2 0.00 -*** WARNING **** residue CROT already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI CROT 0.00 -*** WARNING **** residue PACP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PACP 0.00 -*** WARNING **** residue MECH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MECH 0.00 -*** WARNING **** residue TMCH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TMCH 0.00 -*** WARNING **** residue FRET already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI FRET 0.00 -*** WARNING **** residue RTOL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RTOL 0.00 -*** WARNING **** residue RTAL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RTAL 0.00 -*** WARNING **** residue RTAC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI RTAC -1.00 -*** WARNING **** residue PRAC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PRAC -1.00 -*** WARNING **** residue PROL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PROL 0.00 -*** WARNING **** residue PRAL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PRAL 0.00 -*** WARNING **** residue SCH1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI SCH1 0.00 -*** WARNING **** residue SCH2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI SCH2 1.00 -*** WARNING **** residue SCH3 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI SCH3 1.00 - There were 20 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * RETINAL/RETINOL AND RELATED PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_prot_modify_res.str - VOPEN> Attempting to open::toppar/toppar_all36_prot_modify_res.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_prot_modify_res.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR FILE FOR VARIOUS MODIFIED RESIDUES AND PATCHES, INCLUDING - RDTITL> * PATCHES TO COVALENTLY LINK RESIDUES TO IONS TO WORK THE THE - RDTITL> * ADDITIVE C36 PROTEIN FORCE FIELD - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Acetyllysine (ALY) - CHARMM> !Norleucine (NLE) and - CHARMM> ! residues and patches for Zn-protein interactions modeled using - CHARMM> ! bond and angles between the protein and Zn. - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPPAR FILE PROTEIN MODIFICATIONS - RDTITL> * - - CHARMM> - - CHARMM> read para card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> - RDTITL> No title read. - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for nucleic acids - CHARMM> stream toppar/toppar_all36_na_nad_ppi.str - VOPEN> Attempting to open::toppar/toppar_all36_na_nad_ppi.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_na_nad_ppi.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * CHARMM36 ALL-HYDROGEN NUCLEIC ACID FORCE TOPPAR STREAM FILE - RDTITL> * NAD+, NADH, ADP, ATP, PPI AND RELATED ANALOGS - RDTITL> * A.D. MACKERELL, JR., JULY 2001 - RDTITL> * STREAM FOLLOWING RTF AND PARAM READ OF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Update, 2015/1, nomenclature for NAD+ etc. consistent with PDB - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_na.rtf - CHARMM> !par_all36_na.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_na_nad_ppi.inp - CHARMM> - - CHARMM> !Reference - CHARMM> !Pavelites, J.J., Bash, P.A., Gao, J., and MacKerell, Jr., - CHARMM> !A.D. A Molecular Mechanics Force Field for NAD+, NADH and the - CHARMM> !Pyrophosphate Groups of Nucleotides, Journal of Computational - CHARMM> !Chemistry, 1997, 18: 221-239. - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * NAD, PPI TOPOLOGY - RDTITL> * -*** WARNING **** residue NIC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NIC 1.00 -*** WARNING **** residue NICH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NICH 0.00 -*** WARNING **** residue PPI1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PPI1 -3.00 -*** WARNING **** residue PPI2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PPI2 -2.00 -*** WARNING **** residue AMP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI AMP -2.00 -*** WARNING **** residue ADP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ADP -3.00 -*** WARNING **** residue ATP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ATP -4.00 -*** WARNING **** residue 5DP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - PRES 5DP -3.00 -*** WARNING **** residue NAD already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NAD -1.00 -*** WARNING **** residue NADH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NADH -2.00 -*** WARNING **** residue NADP already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NADP -2.00 -*** WARNING **** residue NDPH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NDPH -3.00 - There were 12 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NAD, PPI PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_na_rna_modified.str - VOPEN> Attempting to open::toppar/toppar_all36_na_rna_modified.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_na_rna_modified.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * ADDITIVE CHARMM FORCE FIELD FOR MODIFIED RIBONUCLEIC ACIDS, INCLUDING - RDTITL> * THOSE FOUNDS IN TRNA. YOU XU, KAROLINSKA INSTITUTET, 2015. - RDTITL> * | - RDTITL> * WARNING: PARAMETERS AND ATOM TYPE ASSIGNMENTS IN THIS FILE ARE SPECIFIC - RDTITL> * FOR THESE COMPOUNDS AND SHOULD UNDER NO CIRCUMSTANCES BE APPLIED TO - RDTITL> * OTHER ORGANIC MOLECULES - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! Xu, Y., Vanommeslaeghe, K., Aleksandrov, A., MacKerell, A.D., - CHARMM> ! Jr. Nilsson, L., “Additive CHARMM force field for naturally - CHARMM> ! occurring modified ribonucleotides,” Journal of Computational - CHARMM> ! Chemistry, DOI: 10.1002/jcc.24307, 2016 - CHARMM> - - CHARMM> ! Should be used with parent files CGenFF: top_all36_cgenff.inp and par_all36_cgenff.inp - CHARMM> ! NA36: top_all36_na.inp and par_all36_na.inp - CHARMM> ! and Carb36: top_all36_carb.inp and par_all36_carb.inp - CHARMM> ! - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGIES OF MODIFIED NUCLEOTIDES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * ADDITIVE CHARMM PARAMETERS FOR MODIFIED NUCLEIC ACIDS, BETA VERSION - RDTITL> * YOU XU, KAROLINSKA INSTITUTET, 2015. - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for lipids - CHARMM> stream toppar/toppar_all36_lipid_archaeal.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_archaeal.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_archaeal.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR ARCHAEAL LIPIDS. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! This is an on-going file of archaeal lipids - CHARMM> ! I am adding meanquinone-7 now - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * ARCHAEAL LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS GENERATED BY ANALOGY BY CGENFF - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_bacterial.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_bacterial.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_bacterial.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR BRANCHED AND CYCLIC CHAINED LIPIDS. FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * AND - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! REFERENCES - CHARMM> ! - CHARMM> ! Branched Lipids - CHARMM> ! - CHARMM> ! Lim, J.B. & Klauda, J.B. Branching at the Iso- and Anteiso- Positions in Complex Chlamydia - CHARMM> ! Membranes: A Molecular Dynamics Study. Biochimica et Biophysica Acta (BBA) - Biomembranes - CHARMM> ! 1808:323-331 (2011). - CHARMM> ! - CHARMM> ! Cyclic-replacement of double bond - CHARMM> ! - CHARMM> ! Pandit, K.R. & Klauda, J.B. Membrane models of E. coli containing cyclic moieties in - CHARMM> ! the aliphatic lipid chain. Biochimica et Biophysica Acta (BBA) - Biomembranes - CHARMM> ! 1818:1205-1210 (2012). - CHARMM> ! - CHARMM> - - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "550" - Parameter: NAT <- "550" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "550" - Parameter: NAT -> "550" - RDCMND: can not substitute energy "?NATC"" - Comparing ""550"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "550" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * CHOLESTEROL RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_cardiolipin.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_cardiolipin.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_cardiolipin.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND FLEX - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append flex - MAINIO> Residue topology file being read from unit 98. - RDTITL> - RDTITL> No title read. - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_cholesterol.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_cholesterol.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_cholesterol.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR CHOLESTEROL. STREAM FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * TOP_ALL36_CGENFF.RTF - RDTITL> * AND PAR_ALL36_CGENFF.PRM - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !topology and parameters are included for two cholesterol models. the - CHARMM> !model may be selected by setting variable chol_model to 1 or 2, as - CHARMM> !specified below - CHARMM> ! - CHARMM> - - CHARMM> set chol_model 1 !2 for original Suits et al. model - Parameter: CHOL_MODEL <- "1" - - CHARMM> - - CHARMM> ! - CHARMM> !1) Revised model of Lim et al. This contains a number of NBFIXes that - CHARMM> !makes it unsuitable for ANTON (set chol_model 1) - CHARMM> ! - CHARMM> !2) Original model of Suits et al., which is used on ANTON as well as - CHARMM> !being suitable for other systems (set chol_model 2 (or anything but 1....)) - CHARMM> ! - CHARMM> !references - CHARMM> ! - CHARMM> !Lim, J.B., Rogaski, B. and Klauda, J.B.. "Update of the Cholesterol Force Field - CHARMM> !Parameters in CHARMM" 116: 203-210 (2012). - CHARMM> ! - CHARMM> !Suits, F., Pitman, M., MacKerell, A.D., Jr., Feller, S.E. "Molecular Level - CHARMM> !Organization of Saturated and Polyunsaturated Fatty Acids in a - CHARMM> !Phosphatidylcholine Bilayer Containing Cholesterol" Biochemistry, - CHARMM> !43(49):15318-28, 2004 - CHARMM> ! - CHARMM> - - CHARMM> !test "append" - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "550" - Parameter: NAT <- "550" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have priority, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "550" - Parameter: NAT -> "550" - RDCMND: can not substitute energy "?NATC"" - Comparing ""550"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "550" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> if chol_model eq 1 then - Comparing "1" and "1". - IF test evaluated as true. Performing command - - CHARMM> - - CHARMM> ! reference - CHARMM> ! Lim, J.B., Rogaski, B. and Klauda, J.B.. "Update of the Cholesterol Force Field - CHARMM> ! Parameters in CHARMM" 116: 203-210 (2012). - CHARMM> ! - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR CHOLESTEROL - RDTITL> * - - CHARMM> - - CHARMM> read param card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * CHOLESTEROL PARAMETERS - RDTITL> * - PARRDR> Error: Repeated ANGLE parameter ( 4159): CTL3 CEL1 CTL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 11425): CTL3 CEL1 CTL3 HAL3 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_dag.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_dag.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_dag.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR LIPIDA FROM DAG - RDTITL> * - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_inositol.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_inositol.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_inositol.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR INOSITOL-BASED LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_lnp.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_lnp.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_lnp.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * LNP - RDTITL> * - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - **** WARNING from RTFRDR **** The total charge of the residue, DAGP, -0.0100000, - does not equal the expected charge, 0.0000000. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - PRES DPEPEG - **** WARNING from RTFRDR **** The total charge of the residue, DPEP, -0.0100000, - does not equal the expected charge, 0.0000000. - There were 2 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * LNP - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_lps.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_lps.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_lps.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR LIPIDA FROM LPS - RDTITL> * - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - CHARMM> - - CHARMM> - - CHARMM> read param card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETES - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_mycobacterial.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_mycobacterial.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_mycobacterial.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR INOSITOL-BASED LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * MYCOBACTERIAL (ACPIM2) RELATED PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_miscellaneous.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_miscellaneous.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_miscellaneous.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND FLEX - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append flex - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR MISCELLANEOUS LIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETER FOR ACYL PYROPHOSPHATE: ADDED 2019_7 - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_model.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_model.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_model.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * CHARMM36 ALL-HYDROGEN LIPID FORCE FIELD TOPPAR STREAM FILE - RDTITL> * COLLECTION OF RESIDUES AND PATCHES FOR MODEL COMPOUNDS USED - RDTITL> * IN THE OPTIMIZATION THE LIPID FORCE FIELD. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_lipid.rtf - CHARMM> !par_all36_lipid.prm - CHARMM> - - CHARMM> !Testcase - CHARMM> !test_all36_lipid_model.inp - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * C36 LIPID MODEL COMPOUNDS - RDTITL> * -*** WARNING **** residue MAS already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MAS 0.00 -*** WARNING **** residue ETAC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETAC 0.00 -*** WARNING **** residue MPRO already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MPRO 0.00 -*** WARNING **** residue ACEH already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ACEH 0.00 -*** WARNING **** residue MP_1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MP_1 -1.00 -*** WARNING **** residue MP_2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MP_2 -2.00 -*** WARNING **** residue MSO4 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MSO4 -1.00 -*** WARNING **** residue BUTA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BUTA 0.00 -*** WARNING **** residue PENT already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PENT 0.00 -*** WARNING **** residue HEXA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI HEXA 0.00 -*** WARNING **** residue ETHE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETHE 0.00 -*** WARNING **** residue PRPE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PRPE 0.00 -*** WARNING **** residue BTE1 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BTE1 0.00 -*** WARNING **** residue BTE2 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI BTE2 0.00 -*** WARNING **** residue DIPE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DIPE 0.00 -*** WARNING **** residue DIHE already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI DIHE 0.00 -*** WARNING **** residue NC4 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NC4 1.00 -*** WARNING **** residue NC5 already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI NC5 1.00 -*** WARNING **** residue CHOL already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI CHOL 1.00 -*** WARNING **** residue ACHO already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ACHO 1.00 -*** WARNING **** residue PC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI PC 0.00 -*** WARNING **** residue GPC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI GPC 0.00 -*** WARNING **** residue TEA already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI TEA 1.00 -*** WARNING **** residue ETAM already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI ETAM 1.00 -*** WARNING **** residue GLYC already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI GLYC 0.00 -*** WARNING **** residue MBUT already exists (old one deleted) - - ***** LEVEL 1 WARNING FROM ***** - ***** Residue already exists. - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - RESI MBUT 0.00 - There were 26 warning(s) from RTFRDR. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_prot.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_prot.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_prot.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPOLOGY AND PARAMETERS FOR LIPID TAIL LINKERS TO CYSTEINE AND GLYCINE, - RDTITL> * FOR EXAMPLE, PALMITOYLATION, MARISTOYLATION, FERNASYLATION, GERANYLATION - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * LIPID-MODIFIED PROTEIN RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * CYSTEIN-PALMITATE PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_sphingo.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_sphingo.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_sphingo.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FOR CERAMIDES AND SPINGOMYELINS; REQUIRES FLEX FORMAT FILES - RDTITL> * TOP_ALL36_LIPID.RTF AND PAR_ALL36_LIPID.PRM - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! REFERENCES - CHARMM> ! - CHARMM> ! PSM and SSM Lipids - CHARMM> ! - CHARMM> ! Venable, R. M.; Sodt, A. J.; Rogaski, B.; Rui, H.; Hatcher, E.; MacKerell, A. D.; - CHARMM> ! Pastor, R. W.; Klauda, J. B., CHARMM All-Atom Additive Force Field for Sphingomyelin: - CHARMM> ! Elucidation of Hydrogen Bonding and of Positive Curvature. Biophys. J. 2014, 107 (1), 134-145 - CHARMM> ! - CHARMM> ! Ceramide - CHARMM> ! - CHARMM> ! Submited by Sam Tonddast-Navaei of U. Cincinnati. Advised by Russell Devane - CHARMM> ! Tested by Eric Wang of U. Maryland. Advised by Jeffery Klauda - CHARMM> ! - CHARMM> ! - CHARMM> ! CerAP/Cer6, CerNP/Cer3, and CerEOS/Cer1 - CHARMM> ! - CHARMM> ! Wang, E.; Klauda, J. B., Structure and Permeability of Ceramide Bilayers and Multilayers. - CHARMM> ! J. Phys. Chem. B., 2019, 123, 11, 2525-2535 - CHARMM> ! Wang, E.; Klauda, J. B., Molecular Structure of the Long Periodicity Phase in the Stratum Corneum. - CHARMM> ! J. Amer. Chem. Soc., 2019. 141, 42, 16930-16943 - CHARMM> - - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "550" - Parameter: NAT <- "550" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "550" - Parameter: NAT -> "550" - RDCMND: can not substitute energy "?NATC"" - Comparing ""550"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "550" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * CER/SM RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARRDR> Error: Repeated ANGLE parameter ( 4417): HAL1 CTO1 CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4416): CTL1 CTO1 CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4418): OHL CTO1 CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4411): O C CTO1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4413): HAL1 CTO1 C is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4410): NHL C CTO1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12056): C CTO1 CEL3 CEL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12037): NHL C CTO1 HAL1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12040): H NHL C CTO1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12041): CTO1 C NHL CTL1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12042): CTO1 C NHL CTL1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12070): X CTO1 CTO1 X is replaced - PARRDR> Error: Repeated DIHE parameter ( 12057): O C CTO1 HAL1 is replaced - PARRDR> Error: Repeated IMPH parameter ( 18): OBL X X CL is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_tag.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_tag.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_tag.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR TRIACYLGLYCEROLS [STEPHEN GEE FROM LEHIGH UNIVERSITY] - RDTITL> * - WARNING from DECODI -- Zero length string being converted to 0 - RTFRDR> WARNING: Version number is NOT specified. - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_yeast.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_yeast.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_yeast.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR BRANCHED AND CYCLIC CHAINED LIPIDS. FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * AND - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "554" - Parameter: NAT <- "554" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "554" - Parameter: NAT -> "554" - RDCMND: can not substitute energy "?NATC"" - Comparing ""554"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "554" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * CHOLESTEROL RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_hmmm.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_hmmm.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_hmmm.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND FLEX - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append flex - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR TERMINAL PATCHES FOR HMMM TRUNCATED LIPIDS - RDTITL> * - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETERS - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 1347): CEL3 CTL3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4407): CEL3 CEL3 CTL3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 4409): CEL3 CTL3 HAL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12050): CEL3 CEL3 CTL3 HAL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12051): HEL1 CEL3 CEL3 CTL3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 12051): HEL1 CEL3 CEL3 CTL3 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_detergent.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_detergent.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_detergent.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * TOPPAR STREAM FILE FOR DETERGENTS AND FATTY ACIDS. - RDTITL> * STREAM FOLLOWING READING OF - RDTITL> * TOP_ALL36_LIPID.RTF - RDTITL> * AND - RDTITL> * PAR_ALL36_LIPID.RTF - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Additional residues added by Im lab, Aug. 2017 - CHARMM> - - CHARMM> !Fatty acids added Jan. 2016 - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * DETERGENT AND FATTY ACID RESIDUES - RDTITL> * - - CHARMM> - - CHARMM> read para card append flex - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * SB3-12 AND SB3-14 PARAMETERS - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_lipid_ether.str - VOPEN> Attempting to open::toppar/toppar_all36_lipid_ether.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_lipid_ether.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> * CHARMM36 ALL-HYDROGEN ETHER LIPID FORCE FIELD INCLUDING PLASMALOGENS ALISON - RDTITL> * N. LEONARD (A. L.), 7/18 WITH RICHARD PASTOR AND JEFFERY KLAUDA, JPCB 122(26) - RDTITL> * PP. 6744 - 6754. ANA WEST, 1/20 WITH VALERIA ZONI, WALTER TEAGUE JR., ALISON - RDTITL> * LEONARD, STEFANO VANNI, KLAUS GAWRISCH, STEPHANIE TRISTAM-NAGLE, JONATHAN - RDTITL> * SACHS, AND JEFFERY KLAUDA, JPCB 124(5) PP. 828 - 839. - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> !Parent files that have to be read prior to streaming this file - CHARMM> !top_all36_lipid.rtf - CHARMM> !par_all36_lipid.prm - CHARMM> !top_all36_cgenff.rtf - CHARMM> !par_all36_cgenff.prm - CHARMM> - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * C36 ETHER MODEL COMPOUNDS - RDTITL> * - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - ***** LEVEL 1 WARNING FROM ***** - ***** Zero length string - ****************************************** - BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 - - WARNING from DECODF -- Zero length string being converted to 0. - - CHARMM> - - CHARMM> read para card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS - RDTITL> * - PARRDR> Error: Repeated ANGLE parameter ( 3560): CG32 OG30 CG31 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for carbohydrates - CHARMM> stream toppar/toppar_all36_carb_glycolipid.str - VOPEN> Attempting to open::toppar/toppar_all36_carb_glycolipid.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_carb_glycolipid.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR GLYCOLIPIDS - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PIP RELATED PARAMETERS - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 723): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 728): CG2R NG30 is replaced - PARRDR> Error: Repeated BOND parameter ( 860): CG33 NG30 is replaced - PARRDR> Error: Repeated BOND parameter ( 873): CG33 HGA3 is replaced - PARRDR> Error: Repeated BOND parameter ( 979): NG3N NG3N is replaced - PARRDR> Error: Repeated BOND parameter ( 980): NG3N HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 3574): CG30 CG32 CG30 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1839): NG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1844): NG2R CG2R NG30 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2365): NG30 CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2378): HGA3 CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2800): CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2872): CG2R NG30 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2875): CG33 NG30 CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2935): NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2871): CG2R NG30 CG32 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2873): CG32 NG30 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9429): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9430): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9431): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9429): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9430): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9431): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9429): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9430): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9431): CG2D CG32 CG32 CG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9041): CG30 CG32 CG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9041): CG30 CG32 CG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9041): CG30 CG32 CG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5585): NG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5599): NG30 CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5669): NG2R CG2R NG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 7174): HGA3 CG33 NG30 CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7175): HGA3 CG33 NG30 CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8124): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8125): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8126): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8124): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8125): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8126): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8124): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8125): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 8126): HGP1 NG3N NG3N HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5668): NG2R CG2R NG30 CG32 is replaced - PARRDR> Error: Repeated DIHE parameter ( 6780): HGA2 CG32 NG30 CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 9522): NG31 CG32 CG32 NG31 is replaced - PARRDR> Error: Repeated DIHE parameter ( 9523): NG31 CG32 CG32 NG31 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_carb_glycopeptide.str - VOPEN> Attempting to open::toppar/toppar_all36_carb_glycopeptide.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_carb_glycopeptide.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR GLYCOPEPTIDE LINKAGES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * NEW PARAMETES - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_carb_imlab.str - VOPEN> Attempting to open::toppar/toppar_all36_carb_imlab.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_carb_imlab.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * GLYCAN CHEMICAL MODIFICATION PATCHES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * GLYCAN CHEMICAL MODIFICATION PATCHES - RDTITL> * - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> RETURN - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> ! Additional topologies and parameters for spin/fluorophore labels - CHARMM> stream toppar/toppar_all36_label_spin.str - VOPEN> Attempting to open::toppar/toppar_all36_label_spin.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_label_spin.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> *>>>>> TOPOLOGY FOR NITROXYDE SPIN LABELS <<<<<<< - RDTITL> * SHAHIDUL M. ISLAM, UNIVERSITY OF CHICAGO - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> - - CHARMM> ! please reference the following: - CHARMM> !Sezer, D., Freed J. H., and Roux, B. “Parametrization, Molecular Dynamics Simulation, and Calculation of Electron Spin - CHARMM> !Resonance Spectra of a Nitroxide Spin Label on a Polyalanine alpha-Helix” J. Phys. Chem. B 2008, 112, 5755-5767 - CHARMM> - - CHARMM> !Islam, S. M., and Roux, B. “Parameterization and molecular dynamics simulations of a - CHARMM> !conformationally constrained double linked spin label constrained by EPR/DEER data” - CHARMM> !(planed submission to J journal) - CHARMM> - - CHARMM> !test "append" to determine if previous toppar files have been read and - CHARMM> !add append to "read rtf card" if true - CHARMM> set nat ?NATC - RDCMND substituted energy or value "?NATC" to "554" - Parameter: NAT <- "554" - - CHARMM> set app - Parameter: APP <- "" - - CHARMM> !We're exploiting what is arguably a bug in the parser. On the left hand side, - CHARMM> !the quotes have proirity, so NAT is correctly substituted. On the right hand - CHARMM> !side, the ? has priority and NATC" (sic) is not a valid substitution... - CHARMM> if "@NAT" ne "?NATC" if @nat ne 0 set app append - Parameter: NAT -> "554" - Parameter: NAT -> "554" - RDCMND: can not substitute energy "?NATC"" - Comparing ""554"" and ""?NATC"". - IF test evaluated as true. Performing command - Comparing "554" and "0". - IF test evaluated as true. Performing command - Parameter: APP <- "APPEND" - - CHARMM> - - CHARMM> - - CHARMM> read rtf card @app - Parameter: APP -> "APPEND" - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FOR SPIN LABEL - RDTITL> * - - CHARMM> - - CHARMM> - - CHARMM> read para card flex @app - Parameter: APP -> "APPEND" - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * PARAMETERS FOR SPIN LABEL - RDTITL> * - PARRDR> WARNING: ATOMS IN BOND CBD CP 222.50000 1.52700 DONT EXIST - PARRDR> Error: Repeated BOND parameter ( 530): CG2O CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 939): CG3R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1384): CG2R CG2O NG2S is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1385): CG2R CG2O OG2D is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1518): CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2627): CG3R CG3R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2633): NG2R CG3R HGA1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2754): CG2R NG2R CG3R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2758): CG3R NG2R HGP1 is replaced - PARRDR> WARNING: ATOMS IN ANGLE H1 CG32 CT1 26.50000 110.10000 DONT EXIST - **** Warning **** The following extraneous characters - were found while command processing in PARRDR - 22.53 2.17900 - PARRDR> Error: Repeated DIHE parameter ( 3518): NG2S CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3519): NG2S CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3522): OG2D CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3523): OG2D CG2O CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 3747): CG2R CG2O NG2S HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4656): NG2R CG2R NG2R CG3R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4665): OG2D CG2R NG2R CG3R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7980): NG2R CG3R CG3R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7981): NG2R CG3R CG3R HGA1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 7992): CG3R CG3R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7993): CG3R CG3R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 7996): HGA1 CG3R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 7997): HGA1 CG3R NG2R HGP1 is replaced - PARRDR> Error: Repeated IMPH parameter ( 117): CG2O CG2R NG2S OG2D is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> return - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> stream toppar/toppar_all36_label_fluorophore.str - VOPEN> Attempting to open::toppar/toppar_all36_label_fluorophore.str:: - OPNLGU> Unit 98 opened for READONLY access to /home/charmm-gui/data/www/1830487955/toppar/toppar_all36_label_fluorophore.str - - INPUT STREAM SWITCHING TO UNIT 98 - RDTITL> READ RTF CARD APPEND - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> read rtf card append - MAINIO> Residue topology file being read from unit 98. - RDTITL> * TOPOLOGY FILES - RDTITL> * - - CHARMM> - - CHARMM> read param card flex append - - PARAMETER FILE BEING READ FROM UNIT 98 - RDTITL> * MINI FORCE FIELD PARAMETER FILE. - RDTITL> * - PARRDR> Error: Repeated BOND parameter ( 1542): CG33 CG3C is replaced - PARRDR> Error: Repeated BOND parameter ( 1544): CG3C SG31 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 5157): CG3C CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 5160): CG33 CG3C CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 5164): SG31 CG3C HGA1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 14461): HGA3 CG33 CG3C CG33 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - VCLOSE: Closing unit 98 with status "KEEP" - - RETURNING TO INPUT STREAM 99 - - CHARMM> - - CHARMM> - - CHARMM> ! Custom topology and parameter files for BMI - CHARMM> open read card unit 10 name bmi/bmi.rtf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::bmi/bmi.rtf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/bmi/bmi.rtf - - CHARMM> read rtf card unit 10 append - MAINIO> Residue topology file being read from unit 10. - TITLE> * TOPOLOGIES GENERATED BY - TITLE> * CHARMM GENERAL FORCE FIELD (CGENFF) PROGRAM VERSION 2.4.0 - TITLE> * - - CHARMM> - - CHARMM> open read card unit 20 name bmi/bmi.prm - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 20 with status "KEEP" - VOPEN> Attempting to open::bmi/bmi.prm:: - OPNLGU> Unit 20 opened for READONLY access to /home/charmm-gui/data/www/1830487955/bmi/bmi.prm - - CHARMM> read para flex card unit 20 append - - PARAMETER FILE BEING READ FROM UNIT 20 - TITLE> * PARAMETERS GENERATED BY ANALOGY BY - TITLE> * CHARMM GENERAL FORCE FIELD (CGENFF) PROGRAM VERSION 2.4.0 - TITLE> * - PARRDR> Error: Repeated BOND parameter ( 634): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 635): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 645): CG2R HGR5 is replaced - PARRDR> Error: Repeated BOND parameter ( 649): CG2R CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 655): CG2R CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 660): CG2R CG33 is replaced - PARRDR> Error: Repeated BOND parameter ( 687): CG2R HGR6 is replaced - PARRDR> Error: Repeated BOND parameter ( 741): CG2R CG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 744): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 745): CG2R NG2R is replaced - PARRDR> Error: Repeated BOND parameter ( 873): CG33 HGA3 is replaced - PARRDR> Error: Repeated BOND parameter ( 955): NG2R HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1619): NG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1623): NG2R CG2R HGR5 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1625): NG2R CG2R HGR5 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1654): CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1660): CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1665): CG2R CG2R CG33 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1692): CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1710): CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1879): CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1882): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1883): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1901): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 1902): CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2343): CG2R CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2378): HGA3 CG33 HGA3 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2695): CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2716): CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2721): CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated ANGLE parameter ( 2729): CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4620): NG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4629): HGR5 CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4645): NG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4650): NG2R CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4654): HGR5 CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4659): HGR5 CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4772): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4778): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4783): CG2R CG2R CG2R CG33 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4809): CG2R CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4826): CG2R CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4840): CG33 CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4892): HGR6 CG2R CG2R HGR6 is replaced - PARRDR> Error: Repeated DIHE parameter ( 4972): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4975): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4976): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 4997): HGR6 CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5000): HGR6 CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5049): CG2R CG2R CG33 HGA3 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5785): CG2R CG2R CG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5788): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5789): CG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5808): NG2R CG2R CG2R NG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5834): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5838): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5843): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5846): CG2R CG2R NG2R HGP1 is replaced - PARRDR> Error: Repeated DIHE parameter ( 5850): CG2R CG2R NG2R CG2R is replaced - PARRDR> Error: Repeated DIHE parameter ( 5855): CG2R CG2R NG2R HGP1 is replaced - PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. - - CHARMM> - - CHARMM> - - VCLOSE: Closing unit 99 with status "KEEP" - - RETURNING TO INPUT STREAM 5 - - CHARMM> - - CHARMM> !Read PSF and Coordinates - CHARMM> open read unit 10 card name step1_pdbreader.psf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step1_pdbreader.psf:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/step1_pdbreader.psf - - CHARMM> read psf unit 10 card - MAINIO> Protein structure file being read from unit 10. - PSFRD2> Reading PSF in the expanded format. - TITLE> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J - TITLE> * READ PDB, MANIPULATE STRUCTURE IF NEEDED, AND GENERATE TOPOLOGY FILE - TITLE> * DATE: 4/13/21 5: 9: 0 CREATED BY USER: apache - TITLE> * - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 1 Number of residues = 1 - Number of atoms = 18 Number of groups = 1 - Number of bonds = 19 Number of angles = 31 - Number of dihedrals = 42 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 0 Number of HB donors = 0 - Number of NB exclusions = 0 Total charge = 0.00000 - - CHARMM> - - CHARMM> - - CHARMM> stream step2_solvator.str - VOPEN> Attempting to open::step2_solvator.str:: - OPNLGU> Unit 99 opened for READONLY access to /home/charmm-gui/data/www/1830487955/step2_solvator.str - - INPUT STREAM SWITCHING TO UNIT 99 - RDTITL> * ASSEMBLY SETTINGS - RDTITL> * - Parameter: IN1 <- "" - - CHARMM> READ SEQUENCE TIP3 600 - - CHARMM> GENERATE SOLV SETUP NOANGLE NODIHEDRAL - NO PATCHING WILL BE DONE ON THE FIRST RESIDUE - NO PATCHING WILL BE DONE ON THE LAST RESIDUE - GENPSF> Segment 2 has been generated. Its identifier is SOLV. - PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. - PSFSUM> Summary of the structure file counters : - Number of segments = 2 Number of residues = 601 - Number of atoms = 1818 Number of groups = 601 - Number of bonds = 1819 Number of angles = 631 - Number of dihedrals = 42 Number of impropers = 0 - Number of cross-terms = 0 - Number of HB acceptors = 600 Number of HB donors = 1200 - Number of NB exclusions = 0 Total charge = 0.00000 - - VCLOSE: Closing unit 99 with status "KEEP" - - RETURNING TO INPUT STREAM 5 - - CHARMM> - - CHARMM> open read unit 10 card name step2_solvator.crd - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step2_solvator.crd:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/step2_solvator.crd - - CHARMM> read coor unit 10 card - SPATIAL COORDINATES BEING READ FROM UNIT 10 - TITLE> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J - TITLE> * SOLVATE PROTEIN IN WATER BOX - TITLE> * DATE: 4/13/21 5: 9:35 CREATED BY USER: APACHE - TITLE> * - - CHARMM> - - CHARMM> - - CHARMM> ! - CHARMM> ! Setup PBC (Periodic Boundary Condition) - CHARMM> ! - CHARMM> - - CHARMM> stream step2.1_waterbox.prm - VOPEN> Attempting to open::step2.1_waterbox.prm:: - OPNLGU> Unit 99 opened for READONLY access to /home/charmm-gui/data/www/1830487955/step2.1_waterbox.prm - - INPUT STREAM SWITCHING TO UNIT 99 - RDTITL> SET BOXTYPE = RECT - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> SET BOXTYPE = RECT - Parameter: BOXTYPE <- "RECT" - - CHARMM> SET XTLTYPE = CUBIC - Parameter: XTLTYPE <- "CUBIC" - - CHARMM> SET A = 27 - Parameter: A <- "27" - - CHARMM> SET B = 27 - Parameter: B <- "27" - - CHARMM> SET C = 27 - Parameter: C <- "27" - - CHARMM> SET ALPHA = 90.0 - Parameter: ALPHA <- "90.0" - - CHARMM> SET BETA = 90.0 - Parameter: BETA <- "90.0" - - CHARMM> SET GAMMA = 90.0 - Parameter: GAMMA <- "90.0" - - CHARMM> SET XCEN = 0 - Parameter: XCEN <- "0" - - CHARMM> SET YCEN = 0 - Parameter: YCEN <- "0" - - CHARMM> SET ZCEN = 0 - Parameter: ZCEN <- "0" - - VCLOSE: Closing unit 99 with status "KEEP" - - RETURNING TO INPUT STREAM 5 - - CHARMM> - - CHARMM> COOR CONVERT ALIGNED SYMMETRIC @A @B @C @alpha @beta @gamma - Parameter: A -> "27" - Parameter: B -> "27" - Parameter: C -> "27" - Parameter: ALPHA -> "90.0" - Parameter: BETA -> "90.0" - Parameter: GAMMA -> "90.0" - - CHARMM> - - CHARMM> open read unit 10 card name crystal_image.str - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::crystal_image.str:: - OPNLGU> Unit 10 opened for READONLY access to /home/charmm-gui/data/www/1830487955/crystal_image.str - - CHARMM> CRYSTAL DEFINE @XTLtype @A @B @C @alpha @beta @gamma - Parameter: XTLTYPE -> "CUBIC" - Parameter: A -> "27" - Parameter: B -> "27" - Parameter: C -> "27" - Parameter: ALPHA -> "90.0" - Parameter: BETA -> "90.0" - Parameter: GAMMA -> "90.0" - Crystal Parameters : Crystal Type = CUBI - A = 27.00000 B = 27.00000 C = 27.00000 - Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000 - - CHARMM> CRYSTAL READ UNIT 10 CARD - CRYSTAL FILE BEING READ FROM UNIT 10 - TITLE> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. JOBID=1830487955 - TITLE> * STREAM FILE FOR CRYSTAL SYMMETRY OPERATION - TITLE> * - TITLE> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J - TITLE> * STREAM FILE FOR CRYSTAL SYMMETRY OPERATION - TITLE> * - THERE ARE NO ROTATIONS FOR THIS TRANSFORMATION SET - 26 Transformations have been processed. - - - CHARMM> - - CHARMM> !Image centering by residue - CHARMM> IMAGE BYRESID XCEN @xcen YCEN @ycen ZCEN @zcen sele resname TIP3 end - Parameter: XCEN -> "0" - Parameter: YCEN -> "0" - Parameter: ZCEN -> "0" - SELRPN> 1800 atoms have been selected out of 1818 - IMAGE CENTERING ON FOR SOME ATOMS - - CHARMM> - - CHARMM> ! - CHARMM> ! Nonbonded Options - CHARMM> ! - CHARMM> - - CHARMM> system "python checkfft.py ?XTLA ?XTLB ?XTLC > checkfft.str" - RDCMND substituted energy or value "?XTLA" to "27" - RDCMND substituted energy or value "?XTLB" to "27" - RDCMND substituted energy or value "?XTLC" to "27" -Invoking: python checkfft.py 27 27 27 > checkfft.str - - CHARMM> stream checkfft.str - VOPEN> Attempting to open::checkfft.str:: - OPNLGU> Unit 99 opened for READONLY access to /home/charmm-gui/data/www/1830487955/checkfft.str - - INPUT STREAM SWITCHING TO UNIT 99 - RDTITL> SET FFTX 32 - RDTITL> No title read. - Parameter: IN1 <- "" - - CHARMM> set fftx 32 - Parameter: FFTX <- "32" - - CHARMM> set ffty 32 - Parameter: FFTY <- "32" - - CHARMM> set fftz 32 - Parameter: FFTZ <- "32" - - CHARMM> - - VCLOSE: Closing unit 99 with status "KEEP" - - RETURNING TO INPUT STREAM 5 - - CHARMM> - - CHARMM> - - CHARMM> nbonds atom vatom vfswitch bycb - - CHARMM> ctonnb 10.0 ctofnb 12.0 cutnb 16.0 cutim 16.0 - - CHARMM> inbfrq -1 imgfrq -1 wmin 1.0 cdie eps 1.0 - - CHARMM> ewald pmew fftx @fftx ffty @ffty fftz @fftz kappa .34 spline order 6 - Parameter: FFTX -> "32" - Parameter: FFTY -> "32" - Parameter: FFTZ -> "32" - - SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000 - - : updating the image atom lists and remapping - Transformation Atoms Groups Residues Min-Distance - 1 C001 has 159 53 53 2.05 - 2 C002 has 459 153 153 0.00 - 3 C003 has 162 54 54 0.31 - 4 C004 has 432 144 144 0.15 - 5 C005 has 1092 359 359 0.00 - 6 C006 has 492 164 164 0.31 - 7 C007 has 489 163 163 1.16 - 8 C008 has 1119 368 368 0.00 - 9 C009 has 507 164 164 0.09 - 10 C010 has 1089 358 358 0.00 - 12 C012 has 189 63 63 1.65 - 13 C013 has 504 168 168 0.00 - 14 C014 has 186 62 62 3.37 - Total of 8697 atoms and 2874 groups and 2874 residues were included - - Total heap storage needed = 150531 - Fill Ewald table: Number of points= 10000 EWXmax= 4.250000 - fill erfc table: linear inter has rms error = 0.979220D-08 maximum error = 0.218740D-07 - fill erfc table: cubic spline has rms error = 0.360331D-11 maximum error = 0.108438D-10 - - NONBOND OPTION FLAGS: - ELEC VDW ATOMs CDIElec FSHIft VATOm VFSWIt - BYCB NOEXtnd EWALd - CUTNB = 16.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 - CGONNB = 0.000 CGOFNB = 10.000 - WMIN = 1.000 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 - NBXMOD = 5 - PME EWALD OPTIONS: KAPPA = 0.340 QCOR = 0.000 Bspline order = 6 - FFTX= 32 FFTY= 32 FFTZ= 32 - Using Pub FFT - Real-to-Complex FFT - There are 0 atom pairs and 0 atom exclusions. - There are 0 group pairs and 0 group exclusions. - with mode 5 found 1850 exclusions and 34 interactions(1-4) - found 0 group exclusions. - found 0 image group exclusions. - Generating nonbond list with Exclusion mode = 5 - == PRIMARY == SPACE FOR 0 ATOM PAIRS AND 0 GROUP PAIRS - == IMAGES === SPACE FOR 0 ATOM PAIRS AND 0 GROUP PAIRS - - ========================================= - TRIAL run of list........... - ========================================= -Using Image CUBE search -Using Image CUBE search - NBNDGCM found: - 665020 atom pairs - 772663 image atom pairs - 0 self atom pairs - - CHARMM> energy - - SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000 - - : updating the image atom lists and remapping - Transformation Atoms Groups Residues Min-Distance - 1 C001 has 159 53 53 2.05 - 2 C002 has 459 153 153 0.00 - 3 C003 has 162 54 54 0.31 - 4 C004 has 432 144 144 0.15 - 5 C005 has 1092 359 359 0.00 - 6 C006 has 492 164 164 0.31 - 7 C007 has 489 163 163 1.16 - 8 C008 has 1119 368 368 0.00 - 9 C009 has 507 164 164 0.09 - 10 C010 has 1089 358 358 0.00 - 12 C012 has 189 63 63 1.65 - 13 C013 has 504 168 168 0.00 - 14 C014 has 186 62 62 3.37 - Total of 8697 atoms and 2874 groups and 2874 residues were included - - found 0 image group exclusions. - - NONBOND OPTION FLAGS: - ELEC VDW ATOMs CDIElec FSHIft VATOm VFSWIt - BYCB NOEXtnd EWALd - CUTNB = 16.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 - CGONNB = 0.000 CGOFNB = 10.000 - WMIN = 1.000 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 - NBXMOD = 5 - PME EWALD OPTIONS: KAPPA = 0.340 QCOR = 0.000 Bspline order = 6 - FFTX= 32 FFTY= 32 FFTZ= 32 - Using Pub FFT - Real-to-Complex FFT - There are 665020 atom pairs and 1884 atom exclusions. - There are 0 group pairs and 0 group exclusions. - Generating nonbond list with Exclusion mode = 5 - == PRIMARY == SPACE FOR 864525 ATOM PAIRS AND 0 GROUP PAIRS - == IMAGES === SPACE FOR 1004461 ATOM PAIRS AND 0 GROUP PAIRS -Using Image CUBE search - NBNDGCM found: - 665020 atom pairs - 772663 image atom pairs - 0 self atom pairs -ENER ENR: Eval# ENERgy Delta-E GRMS -ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers -ENER EXTERN: VDWaals ELEC HBONds ASP USER -ENER IMAGES: IMNBvdw IMELec IMHBnd RXNField EXTElec -ENER EWALD: EWKSum EWSElf EWEXcl EWQCor EWUTil - ---------- --------- --------- --------- --------- --------- -ENER> 0 23952.17461 0.00000 3286.89893 -ENER INTERN> 4.08155 1.57809 0.17621 0.01820 0.00000 -ENER EXTERN> 593.51061 -4904.17921 0.00000 0.00000 0.00000 -ENER IMAGES> 28774.11935 35.17312 0.00000 0.00000 0.00000 -ENER EWALD> 191.80282 -39964.06170 39219.95557 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- - - CHARMM> - - CHARMM> ! - CHARMM> ! cons fix all heavy atoms except generated water molecules and - CHARMM> ! short minimization - CHARMM> ! - CHARMM> - - CHARMM> cons fix sele .not. ( hydrogen .or. segid SOLV ) end - SELRPN> 10 atoms have been selected out of 1818 - - CHARMM> - - CHARMM> mini SD nstep 50 nprint 5 - - SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000 - - : updating the image atom lists and remapping - Transformation Atoms Groups Residues Min-Distance - 1 C001 has 159 53 53 2.05 - 2 C002 has 459 153 153 0.00 - 3 C003 has 162 54 54 0.31 - 4 C004 has 432 144 144 0.15 - 5 C005 has 1092 359 359 0.00 - 6 C006 has 492 164 164 0.31 - 7 C007 has 489 163 163 1.16 - 8 C008 has 1119 368 368 0.00 - 9 C009 has 507 164 164 0.09 - 10 C010 has 1089 358 358 0.00 - 12 C012 has 189 63 63 1.65 - 13 C013 has 504 168 168 0.00 - 14 C014 has 186 62 62 3.37 - Total of 8697 atoms and 2874 groups and 2874 residues were included - - found 0 image group exclusions. - - NONBOND OPTION FLAGS: - ELEC VDW ATOMs CDIElec FSHIft VATOm VFSWIt - BYCB NOEXtnd EWALd - CUTNB = 16.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 - CGONNB = 0.000 CGOFNB = 10.000 - WMIN = 1.000 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 - NBXMOD = 5 - PME EWALD OPTIONS: KAPPA = 0.340 QCOR = 0.000 Bspline order = 6 - FFTX= 32 FFTY= 32 FFTZ= 32 - Using Pub FFT - Real-to-Complex FFT - There are 665020 atom pairs and 1884 atom exclusions. - There are 0 group pairs and 0 group exclusions. - Generating nonbond list with Exclusion mode = 5 - == PRIMARY == SPACE FOR 864525 ATOM PAIRS AND 0 GROUP PAIRS - == IMAGES === SPACE FOR 1004461 ATOM PAIRS AND 0 GROUP PAIRS -Using Image CUBE search - NBNDGCM found: - 665001 atom pairs - 772663 image atom pairs - 0 self atom pairs - - - STEEPD> An energy minimization has been requested. - - NSTEP = 50 NPRINT = 5 - STEP = 0.0200000 TOLFUN = 0.0000000 - TOLGRD = 0.0000000 TOLSTP = 0.0000000 - -MINI MIN: Cycle ENERgy Delta-E GRMS Step-size -MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers -MINI EXTERN: VDWaals ELEC HBONds ASP USER -MINI IMAGES: IMNBvdw IMELec IMHBnd RXNField EXTElec -MINI EWALD: EWKSum EWSElf EWEXcl EWQCor EWUTil - ---------- --------- --------- --------- --------- --------- -MINI> 0 23937.31412 14.86050 3295.97577 0.02000 -MINI INTERN> 0.00028 0.26648 0.07702 0.01803 0.00000 -MINI EXTERN> 584.93624 -4904.97310 0.00000 0.00000 0.00000 -MINI IMAGES> 28774.11935 35.17312 0.00000 0.00000 0.00000 -MINI EWALD> 191.80282 -39964.06170 39219.95557 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 5 -4321.65916 28258.97327 24.71306 0.02074 -MINI INTERN> 751.11686 196.97960 0.07106 0.02179 0.00000 -MINI EXTERN> 686.77685 -5415.43369 0.00000 0.00000 0.00000 -MINI IMAGES> 119.37457 -25.33075 0.00000 0.00000 0.00000 -MINI EWALD> 167.88373 -39964.06170 39160.94251 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 10 -5436.62681 1114.96766 9.38598 0.00896 -MINI INTERN> 275.86508 118.84641 0.09477 0.05446 0.00000 -MINI EXTERN> 624.44933 -5675.16730 0.00000 0.00000 0.00000 -MINI IMAGES> 58.70076 -153.76054 0.00000 0.00000 0.00000 -MINI EWALD> 127.12561 -39964.06170 39151.22630 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 15 -5752.78023 316.15342 2.67676 0.00387 -MINI INTERN> 173.54769 112.75483 0.10298 0.09634 0.00000 -MINI EXTERN> 626.50808 -5765.67865 0.00000 0.00000 0.00000 -MINI IMAGES> 7.36988 -202.23150 0.00000 0.00000 0.00000 -MINI EWALD> 105.68024 -39964.06170 39153.13157 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 20 -5907.72924 154.94900 2.22647 0.00401 -MINI INTERN> 178.41646 116.16492 0.10433 0.13944 0.00000 -MINI EXTERN> 628.19260 -5855.74863 0.00000 0.00000 0.00000 -MINI IMAGES> -6.99882 -247.84623 0.00000 0.00000 0.00000 -MINI EWALD> 92.70728 -39964.06170 39151.20111 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 25 -6023.90804 116.17880 3.95697 0.00416 -MINI INTERN> 190.63326 119.84170 0.10291 0.18364 0.00000 -MINI EXTERN> 632.08766 -5929.46490 0.00000 0.00000 0.00000 -MINI IMAGES> -18.16263 -287.78092 0.00000 0.00000 0.00000 -MINI EWALD> 81.96578 -39964.06170 39150.74717 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 30 -6114.61144 90.70340 4.26464 0.00431 -MINI INTERN> 198.79771 122.00340 0.10103 0.21522 0.00000 -MINI EXTERN> 635.45665 -5989.15526 0.00000 0.00000 0.00000 -MINI IMAGES> -23.99035 -319.14373 0.00000 0.00000 0.00000 -MINI EWALD> 75.35863 -39964.06170 39149.80695 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 35 -6181.65018 67.03874 4.74544 0.00447 -MINI INTERN> 203.53978 124.99054 0.09943 0.23754 0.00000 -MINI EXTERN> 641.91389 -6037.47439 0.00000 0.00000 0.00000 -MINI IMAGES> -28.21676 -342.26763 0.00000 0.00000 0.00000 -MINI EWALD> 70.69576 -39964.06170 39148.89336 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 40 -6241.51120 59.86102 4.41313 0.00464 -MINI INTERN> 206.14723 127.23750 0.09825 0.25202 0.00000 -MINI EXTERN> 645.98800 -6079.04959 0.00000 0.00000 0.00000 -MINI IMAGES> -31.54709 -361.99367 0.00000 0.00000 0.00000 -MINI EWALD> 67.33930 -39964.06170 39148.07854 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 45 -6293.55922 52.04802 4.64635 0.00481 -MINI INTERN> 209.79149 128.73583 0.09722 0.26310 0.00000 -MINI EXTERN> 651.99845 -6118.64932 0.00000 0.00000 0.00000 -MINI IMAGES> -33.87199 -379.61266 0.00000 0.00000 0.00000 -MINI EWALD> 64.28429 -39964.06170 39147.46607 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 50 -6367.97063 74.41141 1.61060 0.00208 -MINI INTERN> 200.69134 128.92651 0.09649 0.26933 0.00000 -MINI EXTERN> 657.96663 -6166.46468 0.00000 0.00000 0.00000 -MINI IMAGES> -34.62710 -398.53826 0.00000 0.00000 0.00000 -MINI EWALD> 62.84384 -39964.06170 39144.92697 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- - - STEEPD> Minimization exiting with number of steps limit ( 50) exceeded. - -STPD MIN: Cycle ENERgy Delta-E GRMS Step-size -STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers -STPD EXTERN: VDWaals ELEC HBONds ASP USER -STPD IMAGES: IMNBvdw IMELec IMHBnd RXNField EXTElec -STPD EWALD: EWKSum EWSElf EWEXcl EWQCor EWUTil - ---------- --------- --------- --------- --------- --------- -STPD> 50 -6367.97063 74.41141 1.61060 0.00249 -STPD INTERN> 200.69134 128.92651 0.09649 0.26933 0.00000 -STPD EXTERN> 657.96663 -6166.46468 0.00000 0.00000 0.00000 -STPD IMAGES> -34.62710 -398.53826 0.00000 0.00000 0.00000 -STPD EWALD> 62.84384 -39964.06170 39144.92697 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- - - CHARMM> mini ABNR nstep 50 nprint 5 - - SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000 - - : updating the image atom lists and remapping - Transformation Atoms Groups Residues Min-Distance - 1 C001 has 159 53 53 2.48 - 2 C002 has 456 152 152 0.00 - 3 C003 has 168 56 56 0.19 - 4 C004 has 423 141 141 0.26 - 5 C005 has 1086 357 357 0.00 - 6 C006 has 498 166 166 0.19 - 7 C007 has 492 164 164 1.15 - 8 C008 has 1119 368 368 0.00 - 9 C009 has 504 163 163 0.19 - 10 C010 has 1080 355 355 0.00 - 12 C012 has 177 59 59 2.10 - 13 C013 has 501 167 167 0.00 - 14 C014 has 180 60 60 3.45 - Total of 8661 atoms and 2862 groups and 2862 residues were included - - found 0 image group exclusions. - - NONBOND OPTION FLAGS: - ELEC VDW ATOMs CDIElec FSHIft VATOm VFSWIt - BYCB NOEXtnd EWALd - CUTNB = 16.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 - CGONNB = 0.000 CGOFNB = 10.000 - WMIN = 1.000 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 - NBXMOD = 5 - PME EWALD OPTIONS: KAPPA = 0.340 QCOR = 0.000 Bspline order = 6 - FFTX= 32 FFTY= 32 FFTZ= 32 - Using Pub FFT - Real-to-Complex FFT - There are 665001 atom pairs and 1884 atom exclusions. - There are 0 group pairs and 0 group exclusions. - Generating nonbond list with Exclusion mode = 5 - == PRIMARY == SPACE FOR 864525 ATOM PAIRS AND 0 GROUP PAIRS - == IMAGES === SPACE FOR 1004461 ATOM PAIRS AND 0 GROUP PAIRS -Using Image CUBE search - NBNDGCM found: - 668051 atom pairs - 769297 image atom pairs - 0 self atom pairs - - - ABNER> An energy minimization has been requested. - - EIGRNG = 0.0005000 MINDIM = 5 - NPRINT = 5 NSTEP = 50 - PSTRCT = 0.0000000 SDSTP = 0.0200000 - STPLIM = 1.0000000 STRICT = 0.1000000 - TOLFUN = 0.0000000 TOLGRD = 0.0000000 - TOLITR = 100 TOLSTP = 0.0000000 - FMEM = 0.0000000 -MINI MIN: Cycle ENERgy Delta-E GRMS Step-size -MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers -MINI EXTERN: VDWaals ELEC HBONds ASP USER -MINI IMAGES: IMNBvdw IMELec IMHBnd RXNField EXTElec -MINI EWALD: EWKSum EWSElf EWEXcl EWQCor EWUTil - ---------- --------- --------- --------- --------- --------- -MINI> 0 -6367.97063 74.41141 1.61060 0.00000 -MINI INTERN> 200.69134 128.92651 0.09649 0.26933 0.00000 -MINI EXTERN> 657.96663 -6166.46468 0.00000 0.00000 0.00000 -MINI IMAGES> -34.62710 -398.53826 0.00000 0.00000 0.00000 -MINI EWALD> 62.84384 -39964.06170 39144.92697 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 5 -6514.73352 146.76289 1.68618 0.08100 -MINI INTERN> 219.73114 131.60949 0.09431 0.28561 0.00000 -MINI EXTERN> 687.78966 -6293.88998 0.00000 0.00000 0.00000 -MINI IMAGES> -41.00143 -453.00440 0.00000 0.00000 0.00000 -MINI EWALD> 55.59523 -39964.06170 39142.11855 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 10 -6636.70827 121.97475 3.70059 0.24604 -MINI INTERN> 272.14678 141.86920 0.09154 0.29656 0.00000 -MINI EXTERN> 762.19532 -6467.74192 0.00000 0.00000 0.00000 -MINI IMAGES> -43.29953 -523.41216 0.00000 0.00000 0.00000 -MINI EWALD> 48.10186 -39964.06170 39137.10578 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 15 -6749.75809 113.04982 3.93082 0.24214 -MINI INTERN> 195.84617 125.99535 0.09433 0.19014 0.00000 -MINI EXTERN> 837.30709 -6550.67131 0.00000 0.00000 0.00000 -MINI IMAGES> -37.92629 -548.70065 0.00000 0.00000 0.00000 -MINI EWALD> 44.42710 -39964.06170 39147.74167 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 20 -6808.36864 58.61056 4.15752 0.26478 -MINI INTERN> 217.29485 128.51451 0.09532 0.13785 0.00000 -MINI EXTERN> 824.11077 -6602.40828 0.00000 0.00000 0.00000 -MINI IMAGES> -34.09915 -567.87615 0.00000 0.00000 0.00000 -MINI EWALD> 44.03497 -39964.06170 39145.88835 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 25 -6907.92791 99.55927 1.54907 0.15635 -MINI INTERN> 223.02549 141.91934 0.09340 0.11713 0.00000 -MINI EXTERN> 855.57245 -6710.19093 0.00000 0.00000 0.00000 -MINI IMAGES> -16.99889 -620.24266 0.00000 0.00000 0.00000 -MINI EWALD> 43.20574 -39964.06170 39139.63272 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 30 -6962.63961 54.71169 1.01624 0.09232 -MINI INTERN> 241.21511 144.10416 0.09319 0.14800 0.00000 -MINI EXTERN> 887.18534 -6788.15011 0.00000 0.00000 0.00000 -MINI IMAGES> -12.05862 -649.09324 0.00000 0.00000 0.00000 -MINI EWALD> 40.26354 -39964.06170 39137.71472 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 35 -7011.95853 49.31892 2.45230 0.15143 -MINI INTERN> 238.54123 145.15323 0.09232 0.13137 0.00000 -MINI EXTERN> 892.18124 -6831.16933 0.00000 0.00000 0.00000 -MINI IMAGES> -3.54225 -667.02344 0.00000 0.00000 0.00000 -MINI EWALD> 39.64223 -39964.06170 39138.09656 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 40 -7062.62968 50.67114 1.93612 0.14903 -MINI INTERN> 245.30087 137.93403 0.09423 0.12432 0.00000 -MINI EXTERN> 901.42695 -6873.32974 0.00000 0.00000 0.00000 -MINI IMAGES> 5.62671 -693.42242 0.00000 0.00000 0.00000 -MINI EWALD> 39.26875 -39964.06170 39138.40831 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 45 -7102.34360 39.71393 1.05166 0.08800 -MINI INTERN> 245.92569 151.74339 0.09342 0.13561 0.00000 -MINI EXTERN> 921.55491 -6917.74867 0.00000 0.00000 0.00000 -MINI IMAGES> 14.88660 -726.77109 0.00000 0.00000 0.00000 -MINI EWALD> 36.85177 -39964.06170 39135.04646 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- -MINI> 50 -7143.83522 41.49161 0.95963 0.08661 -MINI INTERN> 250.63277 138.79207 0.08995 0.12051 0.00000 -MINI EXTERN> 938.31218 -6955.88277 0.00000 0.00000 0.00000 -MINI IMAGES> 24.08195 -749.48251 0.00000 0.00000 0.00000 -MINI EWALD> 36.50097 -39964.06170 39137.06136 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- - - ABNER> Minimization exiting with number of steps limit ( 50) exceeded. - -ABNR MIN: Cycle ENERgy Delta-E GRMS Step-size -ABNR INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers -ABNR EXTERN: VDWaals ELEC HBONds ASP USER -ABNR IMAGES: IMNBvdw IMELec IMHBnd RXNField EXTElec -ABNR EWALD: EWKSum EWSElf EWEXcl EWQCor EWUTil - ---------- --------- --------- --------- --------- --------- -ABNR> 50 -7143.83522 41.49161 0.95963 0.07795 -ABNR INTERN> 250.63277 138.79207 0.08995 0.12051 0.00000 -ABNR EXTERN> 938.31218 -6955.88277 0.00000 0.00000 0.00000 -ABNR IMAGES> 24.08195 -749.48251 0.00000 0.00000 0.00000 -ABNR EWALD> 36.50097 -39964.06170 39137.06136 0.00000 0.00000 - ---------- --------- --------- --------- --------- --------- - - CHARMM> - - CHARMM> cons fix sele none end - SELRPN> 0 atoms have been selected out of 1818 - - CHARMM> - - CHARMM> - - CHARMM> ! - CHARMM> ! Write coordinates and system information - CHARMM> ! - CHARMM> - - CHARMM> open write unit 10 card name step3_pbcsetup.psf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step3_pbcsetup.psf:: - OPNLGU> Unit 10 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step3_pbcsetup.psf - - CHARMM> write psf unit 10 card - RDTITL> - RDTITL> No title read. - - CHARMM> - - CHARMM> open write unit 10 card name step3_pbcsetup.oldpsf - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step3_pbcsetup.oldpsf:: - OPNLGU> Unit 10 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step3_pbcsetup.oldpsf - - CHARMM> write psf unit 10 card oldpsf - RDTITL> - RDTITL> No title read. - - CHARMM> - - CHARMM> open write unit 10 card name step3_pbcsetup.pdb - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step3_pbcsetup.pdb:: - OPNLGU> Unit 10 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step3_pbcsetup.pdb - - CHARMM> write coor unit 10 pdb - RDTITL> - RDTITL> No title read. - Write CHARMM-pdb format - - CHARMM> - - CHARMM> open write unit 10 card name step3_pbcsetup.crd - OPNLGU> Unit already open. The old file will be closed first. - VCLOSE: Closing unit 10 with status "KEEP" - VOPEN> Attempting to open::step3_pbcsetup.crd:: - OPNLGU> Unit 10 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step3_pbcsetup.crd - - CHARMM> write coor unit 10 card - RDTITL> - RDTITL> No title read. - VCLOSE: Closing unit 10 with status "KEEP" - - CHARMM> - - CHARMM> open write unit 90 card name step3_pbcsetup.str - VOPEN> Attempting to open::step3_pbcsetup.str:: - OPNLGU> Unit 90 opened for WRITE access to /home/charmm-gui/data/www/1830487955/step3_pbcsetup.str - - CHARMM> write title unit 90 - RDTITL> * SET BOXTYPE = RECT - RDTITL> * SET XTLTYPE = CUBIC - RDTITL> * SET A = 27 - RDTITL> * SET B = 27 - RDTITL> * SET C = 27 - RDTITL> * SET ALPHA = 90.0 - RDTITL> * SET BETA = 90.0 - RDTITL> * SET GAMMA = 90.0 - RDTITL> * SET FFTX = 32 - RDTITL> * SET FFTY = 32 - RDTITL> * SET FFTZ = 32 - RDTITL> * SET XCEN = 0 - RDTITL> * SET YCEN = 0 - RDTITL> * SET ZCEN = 0 - RDTITL> * - - CHARMM> - - CHARMM> - - CHARMM> stop - VCLOSE: Closing unit 20 with status "KEEP" - VCLOSE: Closing unit 90 with status "KEEP" -$$$$$$ New timer profile $$$$$ - xdistm setup 0.00 Other: 0.00 - xdistm Build list 0.15 Other: 0.00 - List time 0.15 Other: 0.00 - Direct Ewald time 2.33 Other: 0.00 - Fill charge grid 0.09 Other: 0.00 - Scalar sum 0.09 Other: 0.00 - Grad sum 0.12 Other: 0.00 - FFT 0.08 Other: 0.00 - Recip Ewald time 0.37 Other: 0.00 - Ewald time 2.71 Other: 0.00 - Nonbond force 2.72 Other: 0.01 - Bond energy 0.00 Other: 0.00 - Angle energy 0.00 Other: 0.00 - Dihedral energy 0.00 Other: 0.00 - Restraints energy 0.00 Other: 0.00 - INTRNL energy 0.01 Other: 0.01 - Energy time 2.74 Other: 0.01 - Total time 12.22 Other: 9.33 - - NORMAL TERMINATION BY NORMAL STOP - MOST SEVERE WARNING WAS AT LEVEL 1 - - $$$$$ JOB ACCOUNTING INFORMATION $$$$$ - ELAPSED TIME: 12.22 SECONDS - CPU TIME: 12.07 SECONDS diff --git a/data/benz/waterbox/step3_pbcsetup.pdb b/data/benz/waterbox/step3_pbcsetup.pdb deleted file mode 100644 index bd162114..00000000 --- a/data/benz/waterbox/step3_pbcsetup.pdb +++ /dev/null @@ -1,1823 +0,0 @@ -REMARK GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J -REMARK SETUP PERIODIC BOUNDARY CONDITION -REMARK DATE: 4/13/21 5: 9:55 CREATED BY USER: apache -ATOM 1 C1 BMI 1 1.176 -1.969 -0.001 1.00 0.00 HETA -ATOM 2 C2 BMI 1 -0.218 -2.166 -0.000 1.00 0.00 HETA -ATOM 3 C3 BMI 1 -1.030 -1.039 0.000 1.00 0.00 HETA -ATOM 4 N1 BMI 1 -1.599 1.114 -0.001 1.00 0.00 HETA -ATOM 5 C4 BMI 1 -2.748 0.287 0.000 1.00 0.00 HETA -ATOM 6 N2 BMI 1 -2.440 -0.966 0.000 1.00 0.00 HETA -ATOM 7 C5 BMI 1 -0.518 0.224 -0.002 1.00 0.00 HETA -ATOM 8 C6 BMI 1 0.861 0.467 -0.003 1.00 0.00 HETA -ATOM 9 C7 BMI 1 1.715 -0.660 -0.003 1.00 0.00 HETA -ATOM 10 C8 BMI 1 1.435 1.853 -0.005 1.00 0.00 HETA -ATOM 11 H1 BMI 1 1.512 2.218 1.041 1.00 0.00 HETA -ATOM 12 H2 BMI 1 0.780 2.530 -0.596 1.00 0.00 HETA -ATOM 13 H3 BMI 1 2.441 1.840 -0.476 1.00 0.00 HETA -ATOM 14 H4 BMI 1 2.786 -0.517 -0.034 1.00 0.00 HETA -ATOM 15 H5 BMI 1 1.838 -2.822 -0.019 1.00 0.00 HETA -ATOM 16 H6 BMI 1 -0.676 -3.141 -0.062 1.00 0.00 HETA -ATOM 17 H7 BMI 1 -1.563 2.119 0.021 1.00 0.00 HETA -ATOM 18 H8 BMI 1 -3.767 0.692 0.009 1.00 0.00 HETA -ATOM 19 OH2 TIP3 1 -1.330 -3.468 -6.790 1.00 0.00 SOLV -ATOM 20 H1 TIP3 1 -1.474 -2.498 -6.811 1.00 0.00 SOLV -ATOM 21 H2 TIP3 1 -2.081 -3.764 -7.333 1.00 0.00 SOLV -ATOM 22 OH2 TIP3 2 -2.891 -4.167 -2.564 1.00 0.00 SOLV -ATOM 23 H1 TIP3 2 -2.372 -4.603 -1.865 1.00 0.00 SOLV -ATOM 24 H2 TIP3 2 -3.332 -4.930 -2.992 1.00 0.00 SOLV -ATOM 25 OH2 TIP3 3 -10.551 -4.959 -1.663 1.00 0.00 SOLV -ATOM 26 H1 TIP3 3 -10.391 -5.628 -0.971 1.00 0.00 SOLV -ATOM 27 H2 TIP3 3 -9.655 -4.778 -2.005 1.00 0.00 SOLV -ATOM 28 OH2 TIP3 4 1.083 -1.252 -4.521 1.00 0.00 SOLV -ATOM 29 H1 TIP3 4 0.603 -2.090 -4.339 1.00 0.00 SOLV -ATOM 30 H2 TIP3 4 1.344 -0.992 -3.635 1.00 0.00 SOLV -ATOM 31 OH2 TIP3 5 -9.183 0.034 -3.366 1.00 0.00 SOLV -ATOM 32 H1 TIP3 5 -9.454 -0.880 -3.596 1.00 0.00 SOLV -ATOM 33 H2 TIP3 5 -8.226 -0.089 -3.227 1.00 0.00 SOLV -ATOM 34 OH2 TIP3 6 -12.980 -6.843 -7.565 1.00 0.00 SOLV -ATOM 35 H1 TIP3 6 -12.698 -5.981 -7.214 1.00 0.00 SOLV -ATOM 36 H2 TIP3 6 -13.845 -6.957 -7.140 1.00 0.00 SOLV -ATOM 37 OH2 TIP3 7 -12.004 -4.530 -5.315 1.00 0.00 SOLV -ATOM 38 H1 TIP3 7 -11.522 -5.336 -5.041 1.00 0.00 SOLV -ATOM 39 H2 TIP3 7 -11.316 -3.854 -5.305 1.00 0.00 SOLV -ATOM 40 OH2 TIP3 8 -1.714 3.965 -4.370 1.00 0.00 SOLV -ATOM 41 H1 TIP3 8 -1.342 3.276 -4.957 1.00 0.00 SOLV -ATOM 42 H2 TIP3 8 -2.196 3.454 -3.710 1.00 0.00 SOLV -ATOM 43 OH2 TIP3 9 -4.115 -1.698 -2.243 1.00 0.00 SOLV -ATOM 44 H1 TIP3 9 -3.665 -2.521 -2.533 1.00 0.00 SOLV -ATOM 45 H2 TIP3 9 -3.510 -1.424 -1.526 1.00 0.00 SOLV -ATOM 46 OH2 TIP3 10 4.786 -10.297 -1.654 1.00 0.00 SOLV -ATOM 47 H1 TIP3 10 4.922 -9.557 -1.030 1.00 0.00 SOLV -ATOM 48 H2 TIP3 10 5.440 -10.083 -2.354 1.00 0.00 SOLV -ATOM 49 OH2 TIP3 11 -1.082 -7.457 -2.578 1.00 0.00 SOLV -ATOM 50 H1 TIP3 11 -1.014 -8.422 -2.407 1.00 0.00 SOLV -ATOM 51 H2 TIP3 11 -1.383 -7.473 -3.507 1.00 0.00 SOLV -ATOM 52 OH2 TIP3 12 -7.527 -9.431 -5.101 1.00 0.00 SOLV -ATOM 53 H1 TIP3 12 -7.520 -8.573 -5.575 1.00 0.00 SOLV -ATOM 54 H2 TIP3 12 -7.954 -9.996 -5.776 1.00 0.00 SOLV -ATOM 55 OH2 TIP3 13 0.129 -9.010 -6.809 1.00 0.00 SOLV -ATOM 56 H1 TIP3 13 0.620 -9.228 -5.977 1.00 0.00 SOLV -ATOM 57 H2 TIP3 13 0.837 -8.564 -7.314 1.00 0.00 SOLV -ATOM 58 OH2 TIP3 14 -10.815 -6.906 -4.623 1.00 0.00 SOLV -ATOM 59 H1 TIP3 14 -10.283 -7.501 -4.061 1.00 0.00 SOLV -ATOM 60 H2 TIP3 14 -10.752 -7.362 -5.488 1.00 0.00 SOLV -ATOM 61 OH2 TIP3 15 -6.547 -5.447 -4.618 1.00 0.00 SOLV -ATOM 62 H1 TIP3 15 -5.655 -5.779 -4.380 1.00 0.00 SOLV -ATOM 63 H2 TIP3 15 -6.881 -6.149 -5.215 1.00 0.00 SOLV -ATOM 64 OH2 TIP3 16 4.987 -8.507 0.537 1.00 0.00 SOLV -ATOM 65 H1 TIP3 16 4.231 -7.929 0.290 1.00 0.00 SOLV -ATOM 66 H2 TIP3 16 5.014 -8.369 1.498 1.00 0.00 SOLV -ATOM 67 OH2 TIP3 17 -9.144 -10.282 -0.881 1.00 0.00 SOLV -ATOM 68 H1 TIP3 17 -9.453 -9.741 -1.634 1.00 0.00 SOLV -ATOM 69 H2 TIP3 17 -9.802 -10.051 -0.193 1.00 0.00 SOLV -ATOM 70 OH2 TIP3 18 -1.779 -0.885 -7.545 1.00 0.00 SOLV -ATOM 71 H1 TIP3 18 -1.972 -0.894 -8.507 1.00 0.00 SOLV -ATOM 72 H2 TIP3 18 -2.290 -0.085 -7.288 1.00 0.00 SOLV -ATOM 73 OH2 TIP3 19 -6.523 -2.527 -1.293 1.00 0.00 SOLV -ATOM 74 H1 TIP3 19 -7.012 -1.755 -0.927 1.00 0.00 SOLV -ATOM 75 H2 TIP3 19 -5.725 -2.090 -1.669 1.00 0.00 SOLV -ATOM 76 OH2 TIP3 20 1.436 -9.440 -4.539 1.00 0.00 SOLV -ATOM 77 H1 TIP3 20 1.459 -10.290 -4.056 1.00 0.00 SOLV -ATOM 78 H2 TIP3 20 1.828 -8.834 -3.876 1.00 0.00 SOLV -ATOM 79 OH2 TIP3 21 -9.305 -8.723 -3.166 1.00 0.00 SOLV -ATOM 80 H1 TIP3 21 -8.726 -8.129 -2.639 1.00 0.00 SOLV -ATOM 81 H2 TIP3 21 -8.646 -9.086 -3.806 1.00 0.00 SOLV -ATOM 82 OH2 TIP3 22 -7.975 -0.442 -0.185 1.00 0.00 SOLV -ATOM 83 H1 TIP3 22 -7.928 0.534 -0.236 1.00 0.00 SOLV -ATOM 84 H2 TIP3 22 -8.931 -0.554 -0.015 1.00 0.00 SOLV -ATOM 85 OH2 TIP3 23 -11.299 -0.812 -8.997 1.00 0.00 SOLV -ATOM 86 H1 TIP3 23 -11.750 -0.420 -9.763 1.00 0.00 SOLV -ATOM 87 H2 TIP3 23 -11.260 -0.042 -8.391 1.00 0.00 SOLV -ATOM 88 OH2 TIP3 24 2.315 -10.963 -0.617 1.00 0.00 SOLV -ATOM 89 H1 TIP3 24 1.674 -11.089 -1.337 1.00 0.00 SOLV -ATOM 90 H2 TIP3 24 3.118 -10.743 -1.139 1.00 0.00 SOLV -ATOM 91 OH2 TIP3 25 -5.536 -12.751 -4.340 1.00 0.00 SOLV -ATOM 92 H1 TIP3 25 -5.212 -13.672 -4.194 1.00 0.00 SOLV -ATOM 93 H2 TIP3 25 -6.295 -12.722 -3.738 1.00 0.00 SOLV -ATOM 94 OH2 TIP3 26 -0.409 2.515 -6.354 1.00 0.00 SOLV -ATOM 95 H1 TIP3 26 -0.007 1.628 -6.519 1.00 0.00 SOLV -ATOM 96 H2 TIP3 26 0.419 3.042 -6.240 1.00 0.00 SOLV -ATOM 97 OH2 TIP3 27 0.688 0.100 -6.870 1.00 0.00 SOLV -ATOM 98 H1 TIP3 27 -0.130 -0.369 -7.129 1.00 0.00 SOLV -ATOM 99 H2 TIP3 27 0.962 -0.417 -6.079 1.00 0.00 SOLV -ATOM 100 OH2 TIP3 28 -2.927 -4.258 -8.907 1.00 0.00 SOLV -ATOM 101 H1 TIP3 28 -3.643 -3.618 -9.117 1.00 0.00 SOLV -ATOM 102 H2 TIP3 28 -2.378 -4.204 -9.704 1.00 0.00 SOLV -ATOM 103 OH2 TIP3 29 -2.913 -5.817 -12.260 1.00 0.00 SOLV -ATOM 104 H1 TIP3 29 -2.201 -5.516 -11.668 1.00 0.00 SOLV -ATOM 105 H2 TIP3 29 -2.426 -6.108 -13.038 1.00 0.00 SOLV -ATOM 106 OH2 TIP3 30 3.986 -4.320 -0.674 1.00 0.00 SOLV -ATOM 107 H1 TIP3 30 3.454 -3.545 -0.892 1.00 0.00 SOLV -ATOM 108 H2 TIP3 30 4.676 -4.247 -1.370 1.00 0.00 SOLV -ATOM 109 OH2 TIP3 31 0.718 -4.031 -8.488 1.00 0.00 SOLV -ATOM 110 H1 TIP3 31 0.035 -3.797 -7.816 1.00 0.00 SOLV -ATOM 111 H2 TIP3 31 1.387 -4.447 -7.910 1.00 0.00 SOLV -ATOM 112 OH2 TIP3 32 0.319 -5.992 1.451 1.00 0.00 SOLV -ATOM 113 H1 TIP3 32 0.280 -5.171 1.986 1.00 0.00 SOLV -ATOM 114 H2 TIP3 32 -0.310 -5.769 0.725 1.00 0.00 SOLV -ATOM 115 OH2 TIP3 33 -7.835 -3.496 -6.175 1.00 0.00 SOLV -ATOM 116 H1 TIP3 33 -8.028 -3.927 -7.035 1.00 0.00 SOLV -ATOM 117 H2 TIP3 33 -7.302 -4.178 -5.719 1.00 0.00 SOLV -ATOM 118 OH2 TIP3 34 -6.309 0.225 -3.601 1.00 0.00 SOLV -ATOM 119 H1 TIP3 34 -6.405 0.323 -4.573 1.00 0.00 SOLV -ATOM 120 H2 TIP3 34 -5.539 -0.364 -3.521 1.00 0.00 SOLV -ATOM 121 OH2 TIP3 35 -7.986 -4.467 -2.526 1.00 0.00 SOLV -ATOM 122 H1 TIP3 35 -7.404 -4.737 -3.276 1.00 0.00 SOLV -ATOM 123 H2 TIP3 35 -7.428 -3.783 -2.085 1.00 0.00 SOLV -ATOM 124 OH2 TIP3 36 -6.663 -0.565 2.306 1.00 0.00 SOLV -ATOM 125 H1 TIP3 36 -7.254 0.142 2.628 1.00 0.00 SOLV -ATOM 126 H2 TIP3 36 -6.998 -0.677 1.398 1.00 0.00 SOLV -ATOM 127 OH2 TIP3 37 -0.665 -5.007 -10.658 1.00 0.00 SOLV -ATOM 128 H1 TIP3 37 -0.170 -4.594 -9.912 1.00 0.00 SOLV -ATOM 129 H2 TIP3 37 -0.239 -4.550 -11.421 1.00 0.00 SOLV -ATOM 130 OH2 TIP3 38 -9.754 -4.342 1.818 1.00 0.00 SOLV -ATOM 131 H1 TIP3 38 -9.627 -3.478 2.261 1.00 0.00 SOLV -ATOM 132 H2 TIP3 38 -10.656 -4.230 1.485 1.00 0.00 SOLV -ATOM 133 OH2 TIP3 39 -2.932 1.561 -7.132 1.00 0.00 SOLV -ATOM 134 H1 TIP3 39 -2.156 2.089 -6.870 1.00 0.00 SOLV -ATOM 135 H2 TIP3 39 -3.262 2.029 -7.918 1.00 0.00 SOLV -ATOM 136 OH2 TIP3 40 -8.552 1.470 2.817 1.00 0.00 SOLV -ATOM 137 H1 TIP3 40 -8.452 1.796 1.899 1.00 0.00 SOLV -ATOM 138 H2 TIP3 40 -9.512 1.558 2.970 1.00 0.00 SOLV -ATOM 139 OH2 TIP3 41 3.165 -12.667 -10.016 1.00 0.00 SOLV -ATOM 140 H1 TIP3 41 2.198 -12.623 -10.153 1.00 0.00 SOLV -ATOM 141 H2 TIP3 41 3.502 -11.999 -10.654 1.00 0.00 SOLV -ATOM 142 OH2 TIP3 42 -8.486 -4.537 -8.731 1.00 0.00 SOLV -ATOM 143 H1 TIP3 42 -9.093 -3.923 -9.202 1.00 0.00 SOLV -ATOM 144 H2 TIP3 42 -8.811 -5.394 -9.028 1.00 0.00 SOLV -ATOM 145 OH2 TIP3 43 4.308 1.555 -11.928 1.00 0.00 SOLV -ATOM 146 H1 TIP3 43 4.533 2.484 -12.123 1.00 0.00 SOLV -ATOM 147 H2 TIP3 43 5.184 1.126 -11.932 1.00 0.00 SOLV -ATOM 148 OH2 TIP3 44 -12.530 -2.287 0.326 1.00 0.00 SOLV -ATOM 149 H1 TIP3 44 -13.185 -2.434 -0.385 1.00 0.00 SOLV -ATOM 150 H2 TIP3 44 -12.651 -3.092 0.862 1.00 0.00 SOLV -ATOM 151 OH2 TIP3 45 -12.621 1.006 -2.798 1.00 0.00 SOLV -ATOM 152 H1 TIP3 45 -11.880 0.565 -3.245 1.00 0.00 SOLV -ATOM 153 H2 TIP3 45 -12.165 1.332 -1.998 1.00 0.00 SOLV -ATOM 154 OH2 TIP3 46 5.113 1.551 3.048 1.00 0.00 SOLV -ATOM 155 H1 TIP3 46 4.949 0.590 3.074 1.00 0.00 SOLV -ATOM 156 H2 TIP3 46 4.236 1.891 3.352 1.00 0.00 SOLV -ATOM 157 OH2 TIP3 47 -3.110 4.509 -8.578 1.00 0.00 SOLV -ATOM 158 H1 TIP3 47 -3.280 4.523 -9.543 1.00 0.00 SOLV -ATOM 159 H2 TIP3 47 -3.527 5.336 -8.282 1.00 0.00 SOLV -ATOM 160 OH2 TIP3 48 -9.538 3.419 -6.527 1.00 0.00 SOLV -ATOM 161 H1 TIP3 48 -9.439 3.133 -5.593 1.00 0.00 SOLV -ATOM 162 H2 TIP3 48 -10.097 2.704 -6.896 1.00 0.00 SOLV -ATOM 163 OH2 TIP3 49 -0.530 4.226 -11.442 1.00 0.00 SOLV -ATOM 164 H1 TIP3 49 -0.016 3.486 -11.829 1.00 0.00 SOLV -ATOM 165 H2 TIP3 49 -0.355 4.088 -10.492 1.00 0.00 SOLV -ATOM 166 OH2 TIP3 50 -0.438 4.074 -8.691 1.00 0.00 SOLV -ATOM 167 H1 TIP3 50 -1.414 4.173 -8.614 1.00 0.00 SOLV -ATOM 168 H2 TIP3 50 -0.273 3.432 -7.976 1.00 0.00 SOLV -ATOM 169 OH2 TIP3 51 2.131 -7.097 3.311 1.00 0.00 SOLV -ATOM 170 H1 TIP3 51 1.448 -6.727 2.722 1.00 0.00 SOLV -ATOM 171 H2 TIP3 51 2.130 -8.036 3.045 1.00 0.00 SOLV -ATOM 172 OH2 TIP3 52 -10.583 -0.396 0.860 1.00 0.00 SOLV -ATOM 173 H1 TIP3 52 -10.242 -0.856 1.654 1.00 0.00 SOLV -ATOM 174 H2 TIP3 52 -11.300 -1.015 0.590 1.00 0.00 SOLV -ATOM 175 OH2 TIP3 53 -8.026 -12.443 -2.290 1.00 0.00 SOLV -ATOM 176 H1 TIP3 53 -8.687 -12.470 -3.015 1.00 0.00 SOLV -ATOM 177 H2 TIP3 53 -8.395 -11.715 -1.749 1.00 0.00 SOLV -ATOM 178 OH2 TIP3 54 -3.511 -12.227 1.768 1.00 0.00 SOLV -ATOM 179 H1 TIP3 54 -3.397 -13.056 2.282 1.00 0.00 SOLV -ATOM 180 H2 TIP3 54 -4.250 -12.459 1.171 1.00 0.00 SOLV -ATOM 181 OH2 TIP3 55 -0.417 -8.701 1.531 1.00 0.00 SOLV -ATOM 182 H1 TIP3 55 -0.946 -8.798 2.357 1.00 0.00 SOLV -ATOM 183 H2 TIP3 55 -0.282 -7.735 1.480 1.00 0.00 SOLV -ATOM 184 OH2 TIP3 56 0.412 -3.805 -12.846 1.00 0.00 SOLV -ATOM 185 H1 TIP3 56 -0.244 -3.607 -13.552 1.00 0.00 SOLV -ATOM 186 H2 TIP3 56 0.761 -2.905 -12.684 1.00 0.00 SOLV -ATOM 187 OH2 TIP3 57 -3.387 -10.202 -11.939 1.00 0.00 SOLV -ATOM 188 H1 TIP3 57 -3.865 -10.481 -11.128 1.00 0.00 SOLV -ATOM 189 H2 TIP3 57 -4.092 -9.752 -12.435 1.00 0.00 SOLV -ATOM 190 OH2 TIP3 58 -7.893 -7.036 -1.479 1.00 0.00 SOLV -ATOM 191 H1 TIP3 58 -8.576 -7.012 -0.772 1.00 0.00 SOLV -ATOM 192 H2 TIP3 58 -7.911 -6.107 -1.788 1.00 0.00 SOLV -ATOM 193 OH2 TIP3 59 -7.862 -7.089 -6.445 1.00 0.00 SOLV -ATOM 194 H1 TIP3 59 -8.828 -7.179 -6.561 1.00 0.00 SOLV -ATOM 195 H2 TIP3 59 -7.577 -7.331 -7.353 1.00 0.00 SOLV -ATOM 196 OH2 TIP3 60 -2.444 -6.749 -7.864 1.00 0.00 SOLV -ATOM 197 H1 TIP3 60 -2.659 -5.835 -8.158 1.00 0.00 SOLV -ATOM 198 H2 TIP3 60 -1.776 -7.011 -8.522 1.00 0.00 SOLV -ATOM 199 OH2 TIP3 61 -3.217 -6.545 3.206 1.00 0.00 SOLV -ATOM 200 H1 TIP3 61 -3.682 -7.329 3.576 1.00 0.00 SOLV -ATOM 201 H2 TIP3 61 -2.386 -6.581 3.722 1.00 0.00 SOLV -ATOM 202 OH2 TIP3 62 -1.615 -7.471 -5.278 1.00 0.00 SOLV -ATOM 203 H1 TIP3 62 -2.028 -7.066 -6.067 1.00 0.00 SOLV -ATOM 204 H2 TIP3 62 -1.109 -8.179 -5.724 1.00 0.00 SOLV -ATOM 205 OH2 TIP3 63 -10.013 -6.959 0.249 1.00 0.00 SOLV -ATOM 206 H1 TIP3 63 -9.999 -6.444 1.071 1.00 0.00 SOLV -ATOM 207 H2 TIP3 63 -10.362 -7.822 0.560 1.00 0.00 SOLV -ATOM 208 OH2 TIP3 64 -5.971 -9.068 -13.253 1.00 0.00 SOLV -ATOM 209 H1 TIP3 64 -6.479 -9.516 -12.550 1.00 0.00 SOLV -ATOM 210 H2 TIP3 64 -6.634 -8.442 -13.590 1.00 0.00 SOLV -ATOM 211 OH2 TIP3 65 -12.819 -10.246 -6.380 1.00 0.00 SOLV -ATOM 212 H1 TIP3 65 -12.494 -10.285 -5.447 1.00 0.00 SOLV -ATOM 213 H2 TIP3 65 -12.448 -9.407 -6.676 1.00 0.00 SOLV -ATOM 214 OH2 TIP3 66 -12.427 -8.723 -10.621 1.00 0.00 SOLV -ATOM 215 H1 TIP3 66 -11.650 -8.206 -10.907 1.00 0.00 SOLV -ATOM 216 H2 TIP3 66 -12.956 -8.716 -11.435 1.00 0.00 SOLV -ATOM 217 OH2 TIP3 67 -1.567 -5.718 -0.561 1.00 0.00 SOLV -ATOM 218 H1 TIP3 67 -1.263 -6.295 -1.303 1.00 0.00 SOLV -ATOM 219 H2 TIP3 67 -2.311 -6.261 -0.225 1.00 0.00 SOLV -ATOM 220 OH2 TIP3 68 -4.697 -9.253 -5.546 1.00 0.00 SOLV -ATOM 221 H1 TIP3 68 -5.601 -9.492 -5.269 1.00 0.00 SOLV -ATOM 222 H2 TIP3 68 -4.152 -9.808 -4.952 1.00 0.00 SOLV -ATOM 223 OH2 TIP3 69 -10.388 -8.085 -7.068 1.00 0.00 SOLV -ATOM 224 H1 TIP3 69 -11.051 -7.863 -7.744 1.00 0.00 SOLV -ATOM 225 H2 TIP3 69 -9.996 -8.930 -7.378 1.00 0.00 SOLV -ATOM 226 OH2 TIP3 70 -7.315 -7.956 -8.980 1.00 0.00 SOLV -ATOM 227 H1 TIP3 70 -6.345 -7.943 -8.839 1.00 0.00 SOLV -ATOM 228 H2 TIP3 70 -7.432 -7.400 -9.784 1.00 0.00 SOLV -ATOM 229 OH2 TIP3 71 -1.402 -10.143 -2.252 1.00 0.00 SOLV -ATOM 230 H1 TIP3 71 -1.892 -10.192 -1.409 1.00 0.00 SOLV -ATOM 231 H2 TIP3 71 -2.042 -10.511 -2.888 1.00 0.00 SOLV -ATOM 232 OH2 TIP3 72 -7.919 -6.587 -11.212 1.00 0.00 SOLV -ATOM 233 H1 TIP3 72 -8.680 -6.726 -11.800 1.00 0.00 SOLV -ATOM 234 H2 TIP3 72 -7.203 -6.325 -11.829 1.00 0.00 SOLV -ATOM 235 OH2 TIP3 73 2.591 5.161 4.155 1.00 0.00 SOLV -ATOM 236 H1 TIP3 73 2.884 5.493 3.283 1.00 0.00 SOLV -ATOM 237 H2 TIP3 73 3.334 5.460 4.714 1.00 0.00 SOLV -ATOM 238 OH2 TIP3 74 -9.738 -1.869 3.177 1.00 0.00 SOLV -ATOM 239 H1 TIP3 74 -9.006 -1.895 3.821 1.00 0.00 SOLV -ATOM 240 H2 TIP3 74 -10.505 -1.815 3.784 1.00 0.00 SOLV -ATOM 241 OH2 TIP3 75 -4.103 -6.457 -3.640 1.00 0.00 SOLV -ATOM 242 H1 TIP3 75 -3.549 -7.032 -4.190 1.00 0.00 SOLV -ATOM 243 H2 TIP3 75 -4.439 -7.088 -2.964 1.00 0.00 SOLV -ATOM 244 OH2 TIP3 76 -8.982 -10.613 -7.197 1.00 0.00 SOLV -ATOM 245 H1 TIP3 76 -9.597 -11.372 -7.165 1.00 0.00 SOLV -ATOM 246 H2 TIP3 76 -8.133 -11.064 -7.380 1.00 0.00 SOLV -ATOM 247 OH2 TIP3 77 -5.266 -7.882 -1.605 1.00 0.00 SOLV -ATOM 248 H1 TIP3 77 -6.123 -7.423 -1.490 1.00 0.00 SOLV -ATOM 249 H2 TIP3 77 -4.736 -7.563 -0.844 1.00 0.00 SOLV -ATOM 250 OH2 TIP3 78 -4.862 -2.394 -9.510 1.00 0.00 SOLV -ATOM 251 H1 TIP3 78 -5.565 -2.794 -10.066 1.00 0.00 SOLV -ATOM 252 H2 TIP3 78 -5.401 -2.085 -8.741 1.00 0.00 SOLV -ATOM 253 OH2 TIP3 79 -0.716 -9.452 -11.960 1.00 0.00 SOLV -ATOM 254 H1 TIP3 79 -1.645 -9.773 -11.981 1.00 0.00 SOLV -ATOM 255 H2 TIP3 79 -0.757 -8.793 -11.242 1.00 0.00 SOLV -ATOM 256 OH2 TIP3 80 -0.470 -7.645 -9.810 1.00 0.00 SOLV -ATOM 257 H1 TIP3 80 0.413 -7.658 -9.397 1.00 0.00 SOLV -ATOM 258 H2 TIP3 80 -0.498 -6.740 -10.190 1.00 0.00 SOLV -ATOM 259 OH2 TIP3 81 -9.469 -2.641 -4.112 1.00 0.00 SOLV -ATOM 260 H1 TIP3 81 -8.973 -2.846 -4.933 1.00 0.00 SOLV -ATOM 261 H2 TIP3 81 -9.042 -3.241 -3.477 1.00 0.00 SOLV -ATOM 262 OH2 TIP3 82 -2.778 -0.791 -10.067 1.00 0.00 SOLV -ATOM 263 H1 TIP3 82 -3.147 0.117 -9.995 1.00 0.00 SOLV -ATOM 264 H2 TIP3 82 -3.582 -1.338 -9.920 1.00 0.00 SOLV -ATOM 265 OH2 TIP3 83 -12.785 -4.427 2.088 1.00 0.00 SOLV -ATOM 266 H1 TIP3 83 -12.367 -4.828 2.879 1.00 0.00 SOLV -ATOM 267 H2 TIP3 83 -13.536 -5.038 1.916 1.00 0.00 SOLV -ATOM 268 OH2 TIP3 84 -5.155 -4.602 3.633 1.00 0.00 SOLV -ATOM 269 H1 TIP3 84 -5.812 -4.835 2.958 1.00 0.00 SOLV -ATOM 270 H2 TIP3 84 -4.424 -5.211 3.401 1.00 0.00 SOLV -ATOM 271 OH2 TIP3 85 4.315 -6.963 -9.939 1.00 0.00 SOLV -ATOM 272 H1 TIP3 85 3.970 -7.158 -10.847 1.00 0.00 SOLV -ATOM 273 H2 TIP3 85 4.494 -6.007 -10.075 1.00 0.00 SOLV -ATOM 274 OH2 TIP3 86 4.601 -1.141 2.783 1.00 0.00 SOLV -ATOM 275 H1 TIP3 86 3.692 -0.938 2.519 1.00 0.00 SOLV -ATOM 276 H2 TIP3 86 5.063 -1.275 1.918 1.00 0.00 SOLV -ATOM 277 OH2 TIP3 87 3.217 1.659 -9.381 1.00 0.00 SOLV -ATOM 278 H1 TIP3 87 2.544 0.991 -9.194 1.00 0.00 SOLV -ATOM 279 H2 TIP3 87 3.449 1.472 -10.313 1.00 0.00 SOLV -ATOM 280 OH2 TIP3 88 -0.146 -3.547 -3.714 1.00 0.00 SOLV -ATOM 281 H1 TIP3 88 -1.101 -3.699 -3.649 1.00 0.00 SOLV -ATOM 282 H2 TIP3 88 0.177 -4.391 -4.079 1.00 0.00 SOLV -ATOM 283 OH2 TIP3 89 -7.038 0.885 -6.235 1.00 0.00 SOLV -ATOM 284 H1 TIP3 89 -6.697 1.715 -6.627 1.00 0.00 SOLV -ATOM 285 H2 TIP3 89 -7.977 0.961 -6.446 1.00 0.00 SOLV -ATOM 286 OH2 TIP3 90 -11.987 -4.424 -11.816 1.00 0.00 SOLV -ATOM 287 H1 TIP3 90 -11.379 -3.924 -11.226 1.00 0.00 SOLV -ATOM 288 H2 TIP3 90 -12.860 -4.192 -11.445 1.00 0.00 SOLV -ATOM 289 OH2 TIP3 91 -6.424 -1.498 -7.522 1.00 0.00 SOLV -ATOM 290 H1 TIP3 91 -6.559 -0.668 -7.026 1.00 0.00 SOLV -ATOM 291 H2 TIP3 91 -6.939 -2.136 -6.990 1.00 0.00 SOLV -ATOM 292 OH2 TIP3 92 -5.161 2.958 -0.060 1.00 0.00 SOLV -ATOM 293 H1 TIP3 92 -4.579 3.513 -0.623 1.00 0.00 SOLV -ATOM 294 H2 TIP3 92 -4.845 3.224 0.827 1.00 0.00 SOLV -ATOM 295 OH2 TIP3 93 -6.987 3.435 -7.495 1.00 0.00 SOLV -ATOM 296 H1 TIP3 93 -7.918 3.563 -7.217 1.00 0.00 SOLV -ATOM 297 H2 TIP3 93 -6.566 4.227 -7.087 1.00 0.00 SOLV -ATOM 298 OH2 TIP3 94 0.898 -1.048 -12.479 1.00 0.00 SOLV -ATOM 299 H1 TIP3 94 1.191 -1.241 -11.558 1.00 0.00 SOLV -ATOM 300 H2 TIP3 94 -0.078 -0.951 -12.374 1.00 0.00 SOLV -ATOM 301 OH2 TIP3 95 5.057 4.231 -12.025 1.00 0.00 SOLV -ATOM 302 H1 TIP3 95 5.682 4.894 -11.666 1.00 0.00 SOLV -ATOM 303 H2 TIP3 95 4.218 4.601 -11.671 1.00 0.00 SOLV -ATOM 304 OH2 TIP3 96 -10.870 -9.443 1.250 1.00 0.00 SOLV -ATOM 305 H1 TIP3 96 -11.687 -9.140 1.694 1.00 0.00 SOLV -ATOM 306 H2 TIP3 96 -10.662 -10.231 1.789 1.00 0.00 SOLV -ATOM 307 OH2 TIP3 97 1.761 -1.954 -10.076 1.00 0.00 SOLV -ATOM 308 H1 TIP3 97 1.281 -2.542 -9.463 1.00 0.00 SOLV -ATOM 309 H2 TIP3 97 2.656 -1.982 -9.686 1.00 0.00 SOLV -ATOM 310 OH2 TIP3 98 -11.326 2.234 -0.688 1.00 0.00 SOLV -ATOM 311 H1 TIP3 98 -11.028 1.472 -0.156 1.00 0.00 SOLV -ATOM 312 H2 TIP3 98 -11.102 2.985 -0.114 1.00 0.00 SOLV -ATOM 313 OH2 TIP3 99 -5.071 0.190 -12.959 1.00 0.00 SOLV -ATOM 314 H1 TIP3 99 -5.499 -0.194 -13.735 1.00 0.00 SOLV -ATOM 315 H2 TIP3 99 -5.761 0.114 -12.272 1.00 0.00 SOLV -ATOM 316 OH2 TIP3 100 -6.782 0.496 -10.734 1.00 0.00 SOLV -ATOM 317 H1 TIP3 100 -6.381 0.085 -9.957 1.00 0.00 SOLV -ATOM 318 H2 TIP3 100 -6.608 1.451 -10.570 1.00 0.00 SOLV -ATOM 319 OH2 TIP3 101 -10.162 -2.946 -10.275 1.00 0.00 SOLV -ATOM 320 H1 TIP3 101 -10.563 -2.223 -9.733 1.00 0.00 SOLV -ATOM 321 H2 TIP3 101 -9.631 -2.435 -10.905 1.00 0.00 SOLV -ATOM 322 OH2 TIP3 102 -2.528 -10.027 0.314 1.00 0.00 SOLV -ATOM 323 H1 TIP3 102 -1.674 -9.780 0.719 1.00 0.00 SOLV -ATOM 324 H2 TIP3 102 -2.804 -10.800 0.853 1.00 0.00 SOLV -ATOM 325 OH2 TIP3 103 -1.262 -10.507 -8.575 1.00 0.00 SOLV -ATOM 326 H1 TIP3 103 -1.406 -9.766 -9.182 1.00 0.00 SOLV -ATOM 327 H2 TIP3 103 -0.776 -10.045 -7.853 1.00 0.00 SOLV -ATOM 328 OH2 TIP3 104 -3.820 1.723 -9.990 1.00 0.00 SOLV -ATOM 329 H1 TIP3 104 -4.637 2.260 -9.949 1.00 0.00 SOLV -ATOM 330 H2 TIP3 104 -3.494 1.974 -10.875 1.00 0.00 SOLV -ATOM 331 OH2 TIP3 105 -4.715 -8.261 -8.099 1.00 0.00 SOLV -ATOM 332 H1 TIP3 105 -3.953 -7.645 -8.040 1.00 0.00 SOLV -ATOM 333 H2 TIP3 105 -4.737 -8.581 -7.168 1.00 0.00 SOLV -ATOM 334 OH2 TIP3 106 -3.507 -7.381 0.465 1.00 0.00 SOLV -ATOM 335 H1 TIP3 106 -3.477 -7.176 1.419 1.00 0.00 SOLV -ATOM 336 H2 TIP3 106 -3.231 -8.323 0.440 1.00 0.00 SOLV -ATOM 337 OH2 TIP3 107 -3.501 -11.817 -7.604 1.00 0.00 SOLV -ATOM 338 H1 TIP3 107 -3.479 -11.435 -6.715 1.00 0.00 SOLV -ATOM 339 H2 TIP3 107 -2.710 -11.398 -8.004 1.00 0.00 SOLV -ATOM 340 OH2 TIP3 108 -6.194 3.113 -10.107 1.00 0.00 SOLV -ATOM 341 H1 TIP3 108 -6.247 3.985 -10.548 1.00 0.00 SOLV -ATOM 342 H2 TIP3 108 -6.502 3.325 -9.197 1.00 0.00 SOLV -ATOM 343 OH2 TIP3 109 -7.460 -10.069 -10.937 1.00 0.00 SOLV -ATOM 344 H1 TIP3 109 -7.676 -9.403 -10.259 1.00 0.00 SOLV -ATOM 345 H2 TIP3 109 -6.658 -10.460 -10.536 1.00 0.00 SOLV -ATOM 346 OH2 TIP3 110 2.144 -9.560 1.802 1.00 0.00 SOLV -ATOM 347 H1 TIP3 110 1.186 -9.370 1.707 1.00 0.00 SOLV -ATOM 348 H2 TIP3 110 2.325 -9.893 0.899 1.00 0.00 SOLV -ATOM 349 OH2 TIP3 111 0.870 -6.094 -4.539 1.00 0.00 SOLV -ATOM 350 H1 TIP3 111 0.028 -6.579 -4.597 1.00 0.00 SOLV -ATOM 351 H2 TIP3 111 1.344 -6.602 -3.848 1.00 0.00 SOLV -ATOM 352 OH2 TIP3 112 -9.344 0.011 -11.722 1.00 0.00 SOLV -ATOM 353 H1 TIP3 112 -8.505 0.280 -11.295 1.00 0.00 SOLV -ATOM 354 H2 TIP3 112 -8.998 -0.747 -12.242 1.00 0.00 SOLV -ATOM 355 OH2 TIP3 113 -10.779 -7.035 -12.294 1.00 0.00 SOLV -ATOM 356 H1 TIP3 113 -11.191 -6.157 -12.231 1.00 0.00 SOLV -ATOM 357 H2 TIP3 113 -10.787 -7.194 -13.258 1.00 0.00 SOLV -ATOM 358 OH2 TIP3 114 2.373 4.445 -2.083 1.00 0.00 SOLV -ATOM 359 H1 TIP3 114 2.203 4.901 -2.934 1.00 0.00 SOLV -ATOM 360 H2 TIP3 114 3.276 4.101 -2.209 1.00 0.00 SOLV -ATOM 361 OH2 TIP3 115 -10.124 -12.531 -4.142 1.00 0.00 SOLV -ATOM 362 H1 TIP3 115 -10.123 -12.521 -5.121 1.00 0.00 SOLV -ATOM 363 H2 TIP3 115 -10.502 -13.426 -4.002 1.00 0.00 SOLV -ATOM 364 OH2 TIP3 116 -11.316 1.606 -7.677 1.00 0.00 SOLV -ATOM 365 H1 TIP3 116 -11.907 1.922 -6.963 1.00 0.00 SOLV -ATOM 366 H2 TIP3 116 -11.459 2.290 -8.365 1.00 0.00 SOLV -ATOM 367 OH2 TIP3 117 -11.724 4.513 3.986 1.00 0.00 SOLV -ATOM 368 H1 TIP3 117 -11.203 4.408 4.812 1.00 0.00 SOLV -ATOM 369 H2 TIP3 117 -11.645 3.606 3.627 1.00 0.00 SOLV -ATOM 370 OH2 TIP3 118 -7.701 2.483 5.221 1.00 0.00 SOLV -ATOM 371 H1 TIP3 118 -6.893 1.972 5.409 1.00 0.00 SOLV -ATOM 372 H2 TIP3 118 -7.929 2.139 4.333 1.00 0.00 SOLV -ATOM 373 OH2 TIP3 119 -3.411 2.287 -12.727 1.00 0.00 SOLV -ATOM 374 H1 TIP3 119 -4.080 1.569 -12.775 1.00 0.00 SOLV -ATOM 375 H2 TIP3 119 -3.035 2.211 -13.626 1.00 0.00 SOLV -ATOM 376 OH2 TIP3 120 -1.129 1.476 4.371 1.00 0.00 SOLV -ATOM 377 H1 TIP3 120 -1.269 0.595 4.781 1.00 0.00 SOLV -ATOM 378 H2 TIP3 120 -0.382 1.814 4.894 1.00 0.00 SOLV -ATOM 379 OH2 TIP3 121 1.057 2.151 -12.316 1.00 0.00 SOLV -ATOM 380 H1 TIP3 121 1.240 1.209 -12.424 1.00 0.00 SOLV -ATOM 381 H2 TIP3 121 1.786 2.573 -12.803 1.00 0.00 SOLV -ATOM 382 OH2 TIP3 122 -11.944 -2.145 4.799 1.00 0.00 SOLV -ATOM 383 H1 TIP3 122 -11.713 -3.094 4.755 1.00 0.00 SOLV -ATOM 384 H2 TIP3 122 -12.853 -2.183 4.436 1.00 0.00 SOLV -ATOM 385 OH2 TIP3 123 -8.203 -2.247 -12.694 1.00 0.00 SOLV -ATOM 386 H1 TIP3 123 -7.595 -2.695 -12.070 1.00 0.00 SOLV -ATOM 387 H2 TIP3 123 -8.099 -2.834 -13.470 1.00 0.00 SOLV -ATOM 388 OH2 TIP3 124 -5.486 -1.833 4.399 1.00 0.00 SOLV -ATOM 389 H1 TIP3 124 -5.759 -1.434 3.540 1.00 0.00 SOLV -ATOM 390 H2 TIP3 124 -5.114 -2.688 4.109 1.00 0.00 SOLV -ATOM 391 OH2 TIP3 125 -1.818 -0.962 -12.599 1.00 0.00 SOLV -ATOM 392 H1 TIP3 125 -2.154 -1.031 -11.676 1.00 0.00 SOLV -ATOM 393 H2 TIP3 125 -2.472 -0.379 -13.007 1.00 0.00 SOLV -ATOM 394 OH2 TIP3 126 -11.275 -4.831 4.452 1.00 0.00 SOLV -ATOM 395 H1 TIP3 126 -10.367 -5.145 4.329 1.00 0.00 SOLV -ATOM 396 H2 TIP3 126 -11.380 -4.852 5.425 1.00 0.00 SOLV -ATOM 397 OH2 TIP3 127 -6.754 -3.754 -10.904 1.00 0.00 SOLV -ATOM 398 H1 TIP3 127 -7.220 -4.264 -10.216 1.00 0.00 SOLV -ATOM 399 H2 TIP3 127 -6.339 -4.461 -11.444 1.00 0.00 SOLV -ATOM 400 OH2 TIP3 128 -7.405 -5.852 1.801 1.00 0.00 SOLV -ATOM 401 H1 TIP3 128 -8.188 -5.262 1.780 1.00 0.00 SOLV -ATOM 402 H2 TIP3 128 -6.798 -5.386 1.183 1.00 0.00 SOLV -ATOM 403 OH2 TIP3 129 -5.656 -5.706 -12.515 1.00 0.00 SOLV -ATOM 404 H1 TIP3 129 -5.704 -6.086 -13.402 1.00 0.00 SOLV -ATOM 405 H2 TIP3 129 -4.682 -5.708 -12.362 1.00 0.00 SOLV -ATOM 406 OH2 TIP3 130 -2.170 -3.299 4.974 1.00 0.00 SOLV -ATOM 407 H1 TIP3 130 -1.883 -3.825 4.221 1.00 0.00 SOLV -ATOM 408 H2 TIP3 130 -2.538 -3.971 5.576 1.00 0.00 SOLV -ATOM 409 OH2 TIP3 131 -6.877 -8.427 2.499 1.00 0.00 SOLV -ATOM 410 H1 TIP3 131 -6.814 -8.923 1.656 1.00 0.00 SOLV -ATOM 411 H2 TIP3 131 -7.060 -7.515 2.170 1.00 0.00 SOLV -ATOM 412 OH2 TIP3 132 -6.605 -9.714 0.035 1.00 0.00 SOLV -ATOM 413 H1 TIP3 132 -6.138 -9.220 -0.669 1.00 0.00 SOLV -ATOM 414 H2 TIP3 132 -7.497 -9.836 -0.354 1.00 0.00 SOLV -ATOM 415 OH2 TIP3 133 -5.583 -4.539 0.322 1.00 0.00 SOLV -ATOM 416 H1 TIP3 133 -4.630 -4.436 0.220 1.00 0.00 SOLV -ATOM 417 H2 TIP3 133 -5.920 -3.802 -0.231 1.00 0.00 SOLV -ATOM 418 OH2 TIP3 134 -1.002 -6.700 4.927 1.00 0.00 SOLV -ATOM 419 H1 TIP3 134 -0.683 -7.595 4.723 1.00 0.00 SOLV -ATOM 420 H2 TIP3 134 -0.203 -6.248 5.273 1.00 0.00 SOLV -ATOM 421 OH2 TIP3 135 0.600 -3.715 3.042 1.00 0.00 SOLV -ATOM 422 H1 TIP3 135 0.355 -2.862 2.655 1.00 0.00 SOLV -ATOM 423 H2 TIP3 135 1.582 -3.665 3.007 1.00 0.00 SOLV -ATOM 424 OH2 TIP3 136 -8.449 -7.777 4.783 1.00 0.00 SOLV -ATOM 425 H1 TIP3 136 -9.276 -8.304 4.719 1.00 0.00 SOLV -ATOM 426 H2 TIP3 136 -8.050 -7.936 3.905 1.00 0.00 SOLV -ATOM 427 OH2 TIP3 137 -5.851 -12.350 0.147 1.00 0.00 SOLV -ATOM 428 H1 TIP3 137 -6.000 -11.383 0.222 1.00 0.00 SOLV -ATOM 429 H2 TIP3 137 -6.121 -12.499 -0.769 1.00 0.00 SOLV -ATOM 430 OH2 TIP3 138 -4.603 -8.740 4.036 1.00 0.00 SOLV -ATOM 431 H1 TIP3 138 -5.045 -8.921 4.888 1.00 0.00 SOLV -ATOM 432 H2 TIP3 138 -5.393 -8.694 3.451 1.00 0.00 SOLV -ATOM 433 OH2 TIP3 139 -1.827 -9.217 3.738 1.00 0.00 SOLV -ATOM 434 H1 TIP3 139 -2.784 -9.288 3.926 1.00 0.00 SOLV -ATOM 435 H2 TIP3 139 -1.438 -9.912 4.308 1.00 0.00 SOLV -ATOM 436 OH2 TIP3 140 -0.351 -10.864 5.426 1.00 0.00 SOLV -ATOM 437 H1 TIP3 140 -0.664 -11.756 5.612 1.00 0.00 SOLV -ATOM 438 H2 TIP3 140 -0.594 -10.388 6.254 1.00 0.00 SOLV -ATOM 439 OH2 TIP3 141 -10.509 -9.579 4.640 1.00 0.00 SOLV -ATOM 440 H1 TIP3 141 -10.514 -10.347 4.033 1.00 0.00 SOLV -ATOM 441 H2 TIP3 141 -10.398 -10.050 5.495 1.00 0.00 SOLV -ATOM 442 OH2 TIP3 142 -5.087 -11.618 4.845 1.00 0.00 SOLV -ATOM 443 H1 TIP3 142 -4.823 -11.408 3.937 1.00 0.00 SOLV -ATOM 444 H2 TIP3 142 -5.690 -10.879 5.070 1.00 0.00 SOLV -ATOM 445 OH2 TIP3 143 -5.737 5.697 -11.297 1.00 0.00 SOLV -ATOM 446 H1 TIP3 143 -4.813 5.379 -11.368 1.00 0.00 SOLV -ATOM 447 H2 TIP3 143 -5.613 6.593 -10.958 1.00 0.00 SOLV -ATOM 448 OH2 TIP3 144 -12.114 0.028 -11.530 1.00 0.00 SOLV -ATOM 449 H1 TIP3 144 -11.140 0.166 -11.540 1.00 0.00 SOLV -ATOM 450 H2 TIP3 144 -12.226 -0.474 -12.344 1.00 0.00 SOLV -ATOM 451 OH2 TIP3 145 -12.508 2.701 -5.452 1.00 0.00 SOLV -ATOM 452 H1 TIP3 145 -13.319 2.277 -5.146 1.00 0.00 SOLV -ATOM 453 H2 TIP3 145 -12.186 3.132 -4.638 1.00 0.00 SOLV -ATOM 454 OH2 TIP3 146 5.119 3.803 -1.910 1.00 0.00 SOLV -ATOM 455 H1 TIP3 146 5.250 4.531 -1.271 1.00 0.00 SOLV -ATOM 456 H2 TIP3 146 5.890 3.928 -2.487 1.00 0.00 SOLV -ATOM 457 OH2 TIP3 147 4.563 3.397 1.086 1.00 0.00 SOLV -ATOM 458 H1 TIP3 147 4.387 2.867 0.298 1.00 0.00 SOLV -ATOM 459 H2 TIP3 147 4.872 2.731 1.732 1.00 0.00 SOLV -ATOM 460 OH2 TIP3 148 2.906 -0.835 5.571 1.00 0.00 SOLV -ATOM 461 H1 TIP3 148 2.056 -0.670 6.029 1.00 0.00 SOLV -ATOM 462 H2 TIP3 148 3.443 -0.110 5.948 1.00 0.00 SOLV -ATOM 463 OH2 TIP3 149 4.338 -2.419 -9.011 1.00 0.00 SOLV -ATOM 464 H1 TIP3 149 5.058 -1.755 -8.952 1.00 0.00 SOLV -ATOM 465 H2 TIP3 149 4.539 -2.993 -8.242 1.00 0.00 SOLV -ATOM 466 OH2 TIP3 150 4.934 -4.466 -7.175 1.00 0.00 SOLV -ATOM 467 H1 TIP3 150 4.048 -4.784 -6.896 1.00 0.00 SOLV -ATOM 468 H2 TIP3 150 5.391 -4.312 -6.324 1.00 0.00 SOLV -ATOM 469 OH2 TIP3 151 4.984 -1.417 -1.871 1.00 0.00 SOLV -ATOM 470 H1 TIP3 151 5.289 -2.189 -2.384 1.00 0.00 SOLV -ATOM 471 H2 TIP3 151 5.219 -0.664 -2.449 1.00 0.00 SOLV -ATOM 472 OH2 TIP3 152 4.722 -4.387 -10.834 1.00 0.00 SOLV -ATOM 473 H1 TIP3 152 4.001 -4.183 -11.443 1.00 0.00 SOLV -ATOM 474 H2 TIP3 152 4.590 -3.680 -10.161 1.00 0.00 SOLV -ATOM 475 OH2 TIP3 153 3.431 -7.226 -12.461 1.00 0.00 SOLV -ATOM 476 H1 TIP3 153 3.177 -6.652 -13.203 1.00 0.00 SOLV -ATOM 477 H2 TIP3 153 2.915 -8.037 -12.671 1.00 0.00 SOLV -ATOM 478 OH2 TIP3 154 2.369 -5.565 -6.785 1.00 0.00 SOLV -ATOM 479 H1 TIP3 154 2.229 -6.443 -7.177 1.00 0.00 SOLV -ATOM 480 H2 TIP3 154 1.859 -5.648 -5.947 1.00 0.00 SOLV -ATOM 481 OH2 TIP3 155 -12.836 -3.902 -2.648 1.00 0.00 SOLV -ATOM 482 H1 TIP3 155 -12.611 -3.829 -3.590 1.00 0.00 SOLV -ATOM 483 H2 TIP3 155 -11.959 -4.089 -2.242 1.00 0.00 SOLV -ATOM 484 OH2 TIP3 156 3.342 -3.638 3.038 1.00 0.00 SOLV -ATOM 485 H1 TIP3 156 3.854 -4.453 2.835 1.00 0.00 SOLV -ATOM 486 H2 TIP3 156 3.998 -2.937 2.876 1.00 0.00 SOLV -ATOM 487 OH2 TIP3 157 4.589 -6.044 2.799 1.00 0.00 SOLV -ATOM 488 H1 TIP3 157 3.707 -6.431 2.989 1.00 0.00 SOLV -ATOM 489 H2 TIP3 157 5.163 -6.775 3.116 1.00 0.00 SOLV -ATOM 490 OH2 TIP3 158 1.868 -9.391 -12.781 1.00 0.00 SOLV -ATOM 491 H1 TIP3 158 2.410 -10.050 -12.310 1.00 0.00 SOLV -ATOM 492 H2 TIP3 158 0.973 -9.528 -12.402 1.00 0.00 SOLV -ATOM 493 OH2 TIP3 159 2.154 -7.956 -8.412 1.00 0.00 SOLV -ATOM 494 H1 TIP3 159 2.518 -8.863 -8.288 1.00 0.00 SOLV -ATOM 495 H2 TIP3 159 2.880 -7.548 -8.930 1.00 0.00 SOLV -ATOM 496 OH2 TIP3 160 2.535 -7.618 -2.799 1.00 0.00 SOLV -ATOM 497 H1 TIP3 160 3.501 -7.529 -2.962 1.00 0.00 SOLV -ATOM 498 H2 TIP3 160 2.510 -7.433 -1.841 1.00 0.00 SOLV -ATOM 499 OH2 TIP3 161 2.875 -6.782 -0.115 1.00 0.00 SOLV -ATOM 500 H1 TIP3 161 2.054 -6.547 0.345 1.00 0.00 SOLV -ATOM 501 H2 TIP3 161 3.272 -5.897 -0.274 1.00 0.00 SOLV -ATOM 502 OH2 TIP3 162 -12.654 -8.505 3.414 1.00 0.00 SOLV -ATOM 503 H1 TIP3 162 -11.873 -8.821 3.908 1.00 0.00 SOLV -ATOM 504 H2 TIP3 162 -13.361 -8.770 4.043 1.00 0.00 SOLV -ATOM 505 OH2 TIP3 163 5.784 -12.196 4.864 1.00 0.00 SOLV -ATOM 506 H1 TIP3 163 5.341 -13.056 4.706 1.00 0.00 SOLV -ATOM 507 H2 TIP3 163 5.266 -11.610 4.272 1.00 0.00 SOLV -ATOM 508 OH2 TIP3 164 3.004 -10.594 -8.000 1.00 0.00 SOLV -ATOM 509 H1 TIP3 164 3.035 -10.990 -7.107 1.00 0.00 SOLV -ATOM 510 H2 TIP3 164 2.838 -11.372 -8.557 1.00 0.00 SOLV -ATOM 511 OH2 TIP3 165 -11.588 -10.222 -3.967 1.00 0.00 SOLV -ATOM 512 H1 TIP3 165 -11.088 -11.061 -3.890 1.00 0.00 SOLV -ATOM 513 H2 TIP3 165 -10.966 -9.595 -3.563 1.00 0.00 SOLV -ATOM 514 OH2 TIP3 166 -13.300 -6.544 -3.229 1.00 0.00 SOLV -ATOM 515 H1 TIP3 166 -12.413 -6.788 -3.549 1.00 0.00 SOLV -ATOM 516 H2 TIP3 166 -13.120 -5.694 -2.784 1.00 0.00 SOLV -ATOM 517 OH2 TIP3 167 4.335 -10.678 3.132 1.00 0.00 SOLV -ATOM 518 H1 TIP3 167 3.476 -10.224 3.011 1.00 0.00 SOLV -ATOM 519 H2 TIP3 167 4.246 -11.347 2.417 1.00 0.00 SOLV -ATOM 520 OH2 TIP3 168 4.140 -10.701 -11.644 1.00 0.00 SOLV -ATOM 521 H1 TIP3 168 4.661 -10.920 -12.433 1.00 0.00 SOLV -ATOM 522 H2 TIP3 168 4.774 -10.122 -11.173 1.00 0.00 SOLV -ATOM 523 OH2 TIP3 169 -13.346 -11.027 -9.408 1.00 0.00 SOLV -ATOM 524 H1 TIP3 169 -13.268 -10.973 -8.443 1.00 0.00 SOLV -ATOM 525 H2 TIP3 169 -12.888 -10.214 -9.717 1.00 0.00 SOLV -ATOM 526 OH2 TIP3 170 1.744 4.103 -6.380 1.00 0.00 SOLV -ATOM 527 H1 TIP3 170 2.472 4.172 -7.029 1.00 0.00 SOLV -ATOM 528 H2 TIP3 170 2.003 4.734 -5.687 1.00 0.00 SOLV -ATOM 529 OH2 TIP3 171 -11.396 1.760 3.550 1.00 0.00 SOLV -ATOM 530 H1 TIP3 171 -11.752 1.021 3.035 1.00 0.00 SOLV -ATOM 531 H2 TIP3 171 -11.960 1.718 4.343 1.00 0.00 SOLV -ATOM 532 OH2 TIP3 172 -7.825 2.310 0.241 1.00 0.00 SOLV -ATOM 533 H1 TIP3 172 -8.096 3.222 -0.000 1.00 0.00 SOLV -ATOM 534 H2 TIP3 172 -6.851 2.424 0.215 1.00 0.00 SOLV -ATOM 535 OH2 TIP3 173 -4.090 3.833 2.480 1.00 0.00 SOLV -ATOM 536 H1 TIP3 173 -4.036 3.315 3.312 1.00 0.00 SOLV -ATOM 537 H2 TIP3 173 -3.194 4.226 2.481 1.00 0.00 SOLV -ATOM 538 OH2 TIP3 174 -1.556 5.092 2.395 1.00 0.00 SOLV -ATOM 539 H1 TIP3 174 -0.757 5.117 1.849 1.00 0.00 SOLV -ATOM 540 H2 TIP3 174 -1.172 5.309 3.272 1.00 0.00 SOLV -ATOM 541 OH2 TIP3 175 3.779 -12.488 1.182 1.00 0.00 SOLV -ATOM 542 H1 TIP3 175 3.158 -11.968 0.627 1.00 0.00 SOLV -ATOM 543 H2 TIP3 175 3.288 -13.315 1.291 1.00 0.00 SOLV -ATOM 544 OH2 TIP3 176 -11.147 5.147 0.497 1.00 0.00 SOLV -ATOM 545 H1 TIP3 176 -12.100 5.343 0.449 1.00 0.00 SOLV -ATOM 546 H2 TIP3 176 -10.884 5.744 1.220 1.00 0.00 SOLV -ATOM 547 OH2 TIP3 177 -8.393 4.945 -0.342 1.00 0.00 SOLV -ATOM 548 H1 TIP3 177 -9.345 5.089 -0.174 1.00 0.00 SOLV -ATOM 549 H2 TIP3 177 -8.270 5.399 -1.202 1.00 0.00 SOLV -ATOM 550 OH2 TIP3 178 -3.652 4.580 -1.668 1.00 0.00 SOLV -ATOM 551 H1 TIP3 178 -4.200 5.018 -2.346 1.00 0.00 SOLV -ATOM 552 H2 TIP3 178 -3.369 5.327 -1.106 1.00 0.00 SOLV -ATOM 553 OH2 TIP3 179 1.336 5.571 0.170 1.00 0.00 SOLV -ATOM 554 H1 TIP3 179 1.422 6.465 -0.217 1.00 0.00 SOLV -ATOM 555 H2 TIP3 179 1.585 5.026 -0.612 1.00 0.00 SOLV -ATOM 556 OH2 TIP3 180 -11.337 3.817 -3.133 1.00 0.00 SOLV -ATOM 557 H1 TIP3 180 -11.428 3.403 -2.255 1.00 0.00 SOLV -ATOM 558 H2 TIP3 180 -10.472 3.439 -3.410 1.00 0.00 SOLV -ATOM 559 OH2 TIP3 181 -8.999 2.695 -3.933 1.00 0.00 SOLV -ATOM 560 H1 TIP3 181 -9.078 1.736 -3.720 1.00 0.00 SOLV -ATOM 561 H2 TIP3 181 -8.107 2.887 -3.575 1.00 0.00 SOLV -ATOM 562 OH2 TIP3 182 -6.420 2.887 -2.806 1.00 0.00 SOLV -ATOM 563 H1 TIP3 182 -6.282 1.958 -3.092 1.00 0.00 SOLV -ATOM 564 H2 TIP3 182 -6.084 2.847 -1.895 1.00 0.00 SOLV -ATOM 565 OH2 TIP3 183 -3.174 -11.186 -4.235 1.00 0.00 SOLV -ATOM 566 H1 TIP3 183 -3.897 -11.843 -4.188 1.00 0.00 SOLV -ATOM 567 H2 TIP3 183 -2.414 -11.723 -4.558 1.00 0.00 SOLV -ATOM 568 OH2 TIP3 184 1.955 -11.954 -3.522 1.00 0.00 SOLV -ATOM 569 H1 TIP3 184 2.631 -11.929 -4.230 1.00 0.00 SOLV -ATOM 570 H2 TIP3 184 1.556 -12.830 -3.683 1.00 0.00 SOLV -ATOM 571 OH2 TIP3 185 3.701 -12.207 -5.695 1.00 0.00 SOLV -ATOM 572 H1 TIP3 185 4.244 -13.004 -5.685 1.00 0.00 SOLV -ATOM 573 H2 TIP3 185 4.390 -11.501 -5.697 1.00 0.00 SOLV -ATOM 574 OH2 TIP3 186 -10.636 -12.876 -6.871 1.00 0.00 SOLV -ATOM 575 H1 TIP3 186 -11.599 -13.002 -6.834 1.00 0.00 SOLV -ATOM 576 H2 TIP3 186 -10.340 -13.710 -7.272 1.00 0.00 SOLV -ATOM 577 OH2 TIP3 187 -12.182 -12.698 -11.402 1.00 0.00 SOLV -ATOM 578 H1 TIP3 187 -11.367 -12.155 -11.503 1.00 0.00 SOLV -ATOM 579 H2 TIP3 187 -12.608 -12.259 -10.642 1.00 0.00 SOLV -ATOM 580 OH2 TIP3 188 -6.392 -11.788 -6.863 1.00 0.00 SOLV -ATOM 581 H1 TIP3 188 -5.534 -12.020 -7.244 1.00 0.00 SOLV -ATOM 582 H2 TIP3 188 -6.268 -12.110 -5.949 1.00 0.00 SOLV -ATOM 583 OH2 TIP3 189 -0.995 -12.507 -5.258 1.00 0.00 SOLV -ATOM 584 H1 TIP3 189 -0.351 -12.268 -5.936 1.00 0.00 SOLV -ATOM 585 H2 TIP3 189 -0.482 -13.122 -4.706 1.00 0.00 SOLV -ATOM 586 OH2 TIP3 190 0.498 -12.502 -9.457 1.00 0.00 SOLV -ATOM 587 H1 TIP3 190 -0.130 -11.784 -9.236 1.00 0.00 SOLV -ATOM 588 H2 TIP3 190 0.767 -12.826 -8.565 1.00 0.00 SOLV -ATOM 589 OH2 TIP3 191 -11.681 3.530 -9.610 1.00 0.00 SOLV -ATOM 590 H1 TIP3 191 -12.570 3.256 -9.916 1.00 0.00 SOLV -ATOM 591 H2 TIP3 191 -11.731 4.495 -9.781 1.00 0.00 SOLV -ATOM 592 OH2 TIP3 192 -9.915 -11.192 -11.906 1.00 0.00 SOLV -ATOM 593 H1 TIP3 192 -9.719 -10.941 -12.825 1.00 0.00 SOLV -ATOM 594 H2 TIP3 192 -9.101 -10.900 -11.454 1.00 0.00 SOLV -ATOM 595 OH2 TIP3 193 -4.973 -10.485 -9.675 1.00 0.00 SOLV -ATOM 596 H1 TIP3 193 -4.678 -11.098 -8.980 1.00 0.00 SOLV -ATOM 597 H2 TIP3 193 -4.915 -9.634 -9.187 1.00 0.00 SOLV -ATOM 598 OH2 TIP3 194 -3.217 4.631 -11.341 1.00 0.00 SOLV -ATOM 599 H1 TIP3 194 -2.237 4.704 -11.438 1.00 0.00 SOLV -ATOM 600 H2 TIP3 194 -3.353 3.844 -11.914 1.00 0.00 SOLV -ATOM 601 OH2 TIP3 195 3.691 4.138 -8.404 1.00 0.00 SOLV -ATOM 602 H1 TIP3 195 3.525 3.205 -8.688 1.00 0.00 SOLV -ATOM 603 H2 TIP3 195 3.490 4.613 -9.234 1.00 0.00 SOLV -ATOM 604 OH2 TIP3 196 -10.473 -11.739 2.976 1.00 0.00 SOLV -ATOM 605 H1 TIP3 196 -11.174 -12.396 2.878 1.00 0.00 SOLV -ATOM 606 H2 TIP3 196 -9.825 -12.233 3.526 1.00 0.00 SOLV -ATOM 607 OH2 TIP3 197 -8.681 -13.156 4.539 1.00 0.00 SOLV -ATOM 608 H1 TIP3 197 -7.734 -13.125 4.727 1.00 0.00 SOLV -ATOM 609 H2 TIP3 197 -8.834 -14.123 4.611 1.00 0.00 SOLV -ATOM 610 OH2 TIP3 198 -10.101 3.329 -12.121 1.00 0.00 SOLV -ATOM 611 H1 TIP3 198 -10.525 3.859 -11.432 1.00 0.00 SOLV -ATOM 612 H2 TIP3 198 -9.888 2.519 -11.640 1.00 0.00 SOLV -ATOM 613 OH2 TIP3 199 2.647 2.461 3.628 1.00 0.00 SOLV -ATOM 614 H1 TIP3 199 1.724 2.188 3.701 1.00 0.00 SOLV -ATOM 615 H2 TIP3 199 2.581 3.417 3.835 1.00 0.00 SOLV -ATOM 616 OH2 TIP3 200 8.236 -4.931 -1.554 1.00 0.00 SOLV -ATOM 617 H1 TIP3 200 8.320 -5.586 -0.832 1.00 0.00 SOLV -ATOM 618 H2 TIP3 200 9.173 -4.774 -1.790 1.00 0.00 SOLV -ATOM 619 OH2 TIP3 201 9.447 -0.295 -3.399 1.00 0.00 SOLV -ATOM 620 H1 TIP3 201 9.135 -1.167 -3.703 1.00 0.00 SOLV -ATOM 621 H2 TIP3 201 10.395 -0.475 -3.227 1.00 0.00 SOLV -ATOM 622 OH2 TIP3 202 6.331 -6.766 -7.957 1.00 0.00 SOLV -ATOM 623 H1 TIP3 202 6.057 -5.875 -7.662 1.00 0.00 SOLV -ATOM 624 H2 TIP3 202 5.601 -6.967 -8.566 1.00 0.00 SOLV -ATOM 625 OH2 TIP3 203 6.834 -4.339 -5.056 1.00 0.00 SOLV -ATOM 626 H1 TIP3 203 7.189 -5.240 -4.918 1.00 0.00 SOLV -ATOM 627 H2 TIP3 203 7.622 -3.786 -4.847 1.00 0.00 SOLV -ATOM 628 OH2 TIP3 204 10.703 -9.822 -5.185 1.00 0.00 SOLV -ATOM 629 H1 TIP3 204 11.347 -9.217 -5.583 1.00 0.00 SOLV -ATOM 630 H2 TIP3 204 10.217 -10.136 -5.970 1.00 0.00 SOLV -ATOM 631 OH2 TIP3 205 7.589 -6.969 -4.513 1.00 0.00 SOLV -ATOM 632 H1 TIP3 205 8.187 -7.471 -3.924 1.00 0.00 SOLV -ATOM 633 H2 TIP3 205 7.959 -7.229 -5.384 1.00 0.00 SOLV -ATOM 634 OH2 TIP3 206 11.828 -5.425 -4.826 1.00 0.00 SOLV -ATOM 635 H1 TIP3 206 12.615 -5.727 -4.324 1.00 0.00 SOLV -ATOM 636 H2 TIP3 206 11.654 -6.226 -5.355 1.00 0.00 SOLV -ATOM 637 OH2 TIP3 207 9.634 -10.213 -0.829 1.00 0.00 SOLV -ATOM 638 H1 TIP3 207 9.361 -9.670 -1.592 1.00 0.00 SOLV -ATOM 639 H2 TIP3 207 8.945 -9.968 -0.174 1.00 0.00 SOLV -ATOM 640 OH2 TIP3 208 11.993 -2.433 -1.103 1.00 0.00 SOLV -ATOM 641 H1 TIP3 208 11.570 -1.720 -0.578 1.00 0.00 SOLV -ATOM 642 H2 TIP3 208 12.193 -1.923 -1.919 1.00 0.00 SOLV -ATOM 643 OH2 TIP3 209 9.277 -8.719 -3.164 1.00 0.00 SOLV -ATOM 644 H1 TIP3 209 9.941 -8.205 -2.648 1.00 0.00 SOLV -ATOM 645 H2 TIP3 209 9.859 -9.166 -3.827 1.00 0.00 SOLV -ATOM 646 OH2 TIP3 210 10.818 -0.319 0.151 1.00 0.00 SOLV -ATOM 647 H1 TIP3 210 10.890 0.637 -0.051 1.00 0.00 SOLV -ATOM 648 H2 TIP3 210 9.855 -0.383 0.325 1.00 0.00 SOLV -ATOM 649 OH2 TIP3 211 6.565 -0.701 -9.186 1.00 0.00 SOLV -ATOM 650 H1 TIP3 211 6.504 -0.214 -10.031 1.00 0.00 SOLV -ATOM 651 H2 TIP3 211 6.791 0.025 -8.566 1.00 0.00 SOLV -ATOM 652 OH2 TIP3 212 10.918 -3.275 -6.284 1.00 0.00 SOLV -ATOM 653 H1 TIP3 212 10.796 -3.592 -7.202 1.00 0.00 SOLV -ATOM 654 H2 TIP3 212 11.369 -4.039 -5.864 1.00 0.00 SOLV -ATOM 655 OH2 TIP3 213 12.209 -0.671 -3.140 1.00 0.00 SOLV -ATOM 656 H1 TIP3 213 12.408 -0.961 -4.064 1.00 0.00 SOLV -ATOM 657 H2 TIP3 213 12.965 -0.069 -2.975 1.00 0.00 SOLV -ATOM 658 OH2 TIP3 214 10.876 -4.615 -2.290 1.00 0.00 SOLV -ATOM 659 H1 TIP3 214 11.361 -4.788 -3.123 1.00 0.00 SOLV -ATOM 660 H2 TIP3 214 11.404 -3.872 -1.910 1.00 0.00 SOLV -ATOM 661 OH2 TIP3 215 12.160 -0.206 2.545 1.00 0.00 SOLV -ATOM 662 H1 TIP3 215 11.548 0.514 2.805 1.00 0.00 SOLV -ATOM 663 H2 TIP3 215 11.855 -0.350 1.628 1.00 0.00 SOLV -ATOM 664 OH2 TIP3 216 9.211 -4.418 2.065 1.00 0.00 SOLV -ATOM 665 H1 TIP3 216 9.290 -3.490 2.368 1.00 0.00 SOLV -ATOM 666 H2 TIP3 216 8.320 -4.391 1.662 1.00 0.00 SOLV -ATOM 667 OH2 TIP3 217 10.288 1.749 2.869 1.00 0.00 SOLV -ATOM 668 H1 TIP3 217 10.282 2.027 1.934 1.00 0.00 SOLV -ATOM 669 H2 TIP3 217 9.330 1.648 3.074 1.00 0.00 SOLV -ATOM 670 OH2 TIP3 218 10.232 -4.250 -8.843 1.00 0.00 SOLV -ATOM 671 H1 TIP3 218 9.618 -3.591 -9.235 1.00 0.00 SOLV -ATOM 672 H2 TIP3 218 9.672 -5.032 -8.820 1.00 0.00 SOLV -ATOM 673 OH2 TIP3 219 5.988 -1.802 0.604 1.00 0.00 SOLV -ATOM 674 H1 TIP3 219 5.620 -1.723 -0.307 1.00 0.00 SOLV -ATOM 675 H2 TIP3 219 6.189 -2.761 0.660 1.00 0.00 SOLV -ATOM 676 OH2 TIP3 220 6.105 0.903 -2.980 1.00 0.00 SOLV -ATOM 677 H1 TIP3 220 7.041 0.758 -2.779 1.00 0.00 SOLV -ATOM 678 H2 TIP3 220 5.861 1.593 -2.343 1.00 0.00 SOLV -ATOM 679 OH2 TIP3 221 9.107 3.354 -6.638 1.00 0.00 SOLV -ATOM 680 H1 TIP3 221 9.295 2.981 -5.747 1.00 0.00 SOLV -ATOM 681 H2 TIP3 221 8.501 2.679 -7.008 1.00 0.00 SOLV -ATOM 682 OH2 TIP3 222 8.232 -0.259 1.016 1.00 0.00 SOLV -ATOM 683 H1 TIP3 222 8.509 -0.689 1.849 1.00 0.00 SOLV -ATOM 684 H2 TIP3 222 7.415 -0.763 0.819 1.00 0.00 SOLV -ATOM 685 OH2 TIP3 223 10.553 -12.433 -2.062 1.00 0.00 SOLV -ATOM 686 H1 TIP3 223 10.016 -12.384 -2.876 1.00 0.00 SOLV -ATOM 687 H2 TIP3 223 10.175 -11.685 -1.559 1.00 0.00 SOLV -ATOM 688 OH2 TIP3 224 10.757 -7.281 -1.403 1.00 0.00 SOLV -ATOM 689 H1 TIP3 224 10.116 -7.124 -0.678 1.00 0.00 SOLV -ATOM 690 H2 TIP3 224 10.937 -6.374 -1.714 1.00 0.00 SOLV -ATOM 691 OH2 TIP3 225 11.371 -7.461 -6.690 1.00 0.00 SOLV -ATOM 692 H1 TIP3 225 10.388 -7.459 -6.646 1.00 0.00 SOLV -ATOM 693 H2 TIP3 225 11.495 -7.725 -7.626 1.00 0.00 SOLV -ATOM 694 OH2 TIP3 226 8.698 -6.856 0.386 1.00 0.00 SOLV -ATOM 695 H1 TIP3 226 8.871 -6.539 1.286 1.00 0.00 SOLV -ATOM 696 H2 TIP3 226 8.323 -7.745 0.561 1.00 0.00 SOLV -ATOM 697 OH2 TIP3 227 12.255 -8.888 -12.672 1.00 0.00 SOLV -ATOM 698 H1 TIP3 227 11.960 -9.528 -11.995 1.00 0.00 SOLV -ATOM 699 H2 TIP3 227 11.639 -9.061 -13.394 1.00 0.00 SOLV -ATOM 700 OH2 TIP3 228 5.552 -10.232 -5.802 1.00 0.00 SOLV -ATOM 701 H1 TIP3 228 5.991 -10.187 -4.923 1.00 0.00 SOLV -ATOM 702 H2 TIP3 228 5.714 -9.352 -6.157 1.00 0.00 SOLV -ATOM 703 OH2 TIP3 229 6.034 -9.108 -10.381 1.00 0.00 SOLV -ATOM 704 H1 TIP3 229 6.775 -8.707 -10.885 1.00 0.00 SOLV -ATOM 705 H2 TIP3 229 5.513 -8.309 -10.168 1.00 0.00 SOLV -ATOM 706 OH2 TIP3 230 8.638 -7.786 -6.889 1.00 0.00 SOLV -ATOM 707 H1 TIP3 230 7.863 -7.477 -7.414 1.00 0.00 SOLV -ATOM 708 H2 TIP3 230 8.699 -8.730 -7.149 1.00 0.00 SOLV -ATOM 709 OH2 TIP3 231 11.924 -7.929 -9.346 1.00 0.00 SOLV -ATOM 710 H1 TIP3 231 12.886 -7.783 -9.282 1.00 0.00 SOLV -ATOM 711 H2 TIP3 231 11.664 -7.289 -10.047 1.00 0.00 SOLV -ATOM 712 OH2 TIP3 232 11.162 -6.562 -11.586 1.00 0.00 SOLV -ATOM 713 H1 TIP3 232 10.261 -6.592 -11.936 1.00 0.00 SOLV -ATOM 714 H2 TIP3 232 11.604 -7.244 -12.131 1.00 0.00 SOLV -ATOM 715 OH2 TIP3 233 8.986 -1.900 3.292 1.00 0.00 SOLV -ATOM 716 H1 TIP3 233 9.646 -2.030 4.002 1.00 0.00 SOLV -ATOM 717 H2 TIP3 233 8.184 -1.710 3.817 1.00 0.00 SOLV -ATOM 718 OH2 TIP3 234 9.246 -10.419 -7.516 1.00 0.00 SOLV -ATOM 719 H1 TIP3 234 8.883 -11.295 -7.256 1.00 0.00 SOLV -ATOM 720 H2 TIP3 234 9.509 -10.596 -8.431 1.00 0.00 SOLV -ATOM 721 OH2 TIP3 235 9.078 -3.013 -4.261 1.00 0.00 SOLV -ATOM 722 H1 TIP3 235 9.696 -3.023 -5.024 1.00 0.00 SOLV -ATOM 723 H2 TIP3 235 9.575 -3.513 -3.596 1.00 0.00 SOLV -ATOM 724 OH2 TIP3 236 6.454 -4.428 1.382 1.00 0.00 SOLV -ATOM 725 H1 TIP3 236 6.259 -4.751 2.281 1.00 0.00 SOLV -ATOM 726 H2 TIP3 236 5.793 -4.924 0.876 1.00 0.00 SOLV -ATOM 727 OH2 TIP3 237 11.629 1.088 -6.835 1.00 0.00 SOLV -ATOM 728 H1 TIP3 237 11.804 1.906 -7.335 1.00 0.00 SOLV -ATOM 729 H2 TIP3 237 10.718 1.214 -6.556 1.00 0.00 SOLV -ATOM 730 OH2 TIP3 238 7.384 -4.792 -11.542 1.00 0.00 SOLV -ATOM 731 H1 TIP3 238 7.835 -4.051 -11.084 1.00 0.00 SOLV -ATOM 732 H2 TIP3 238 6.473 -4.691 -11.188 1.00 0.00 SOLV -ATOM 733 OH2 TIP3 239 12.682 -1.198 -5.722 1.00 0.00 SOLV -ATOM 734 H1 TIP3 239 12.370 -0.426 -6.237 1.00 0.00 SOLV -ATOM 735 H2 TIP3 239 12.109 -1.910 -6.059 1.00 0.00 SOLV -ATOM 736 OH2 TIP3 240 11.590 3.801 -7.776 1.00 0.00 SOLV -ATOM 737 H1 TIP3 240 10.676 3.760 -7.431 1.00 0.00 SOLV -ATOM 738 H2 TIP3 240 11.950 4.551 -7.252 1.00 0.00 SOLV -ATOM 739 OH2 TIP3 241 7.617 -9.397 0.802 1.00 0.00 SOLV -ATOM 740 H1 TIP3 241 6.670 -9.183 0.667 1.00 0.00 SOLV -ATOM 741 H2 TIP3 241 7.581 -10.050 1.524 1.00 0.00 SOLV -ATOM 742 OH2 TIP3 242 7.768 2.356 -0.716 1.00 0.00 SOLV -ATOM 743 H1 TIP3 242 7.977 1.574 -0.176 1.00 0.00 SOLV -ATOM 744 H2 TIP3 242 7.888 3.079 -0.082 1.00 0.00 SOLV -ATOM 745 OH2 TIP3 243 13.303 1.073 -14.052 1.00 0.00 SOLV -ATOM 746 H1 TIP3 243 13.171 0.109 -13.968 1.00 0.00 SOLV -ATOM 747 H2 TIP3 243 13.280 1.365 -13.132 1.00 0.00 SOLV -ATOM 748 OH2 TIP3 244 12.066 0.600 -10.915 1.00 0.00 SOLV -ATOM 749 H1 TIP3 244 12.957 0.215 -10.867 1.00 0.00 SOLV -ATOM 750 H2 TIP3 244 12.243 1.517 -10.628 1.00 0.00 SOLV -ATOM 751 OH2 TIP3 245 8.418 -2.573 -10.079 1.00 0.00 SOLV -ATOM 752 H1 TIP3 245 7.746 -2.039 -9.602 1.00 0.00 SOLV -ATOM 753 H2 TIP3 245 8.909 -1.854 -10.518 1.00 0.00 SOLV -ATOM 754 OH2 TIP3 246 12.677 3.216 -10.228 1.00 0.00 SOLV -ATOM 755 H1 TIP3 246 12.443 3.976 -10.794 1.00 0.00 SOLV -ATOM 756 H2 TIP3 246 12.244 3.454 -9.375 1.00 0.00 SOLV -ATOM 757 OH2 TIP3 247 11.217 -10.300 -10.503 1.00 0.00 SOLV -ATOM 758 H1 TIP3 247 11.323 -9.453 -10.017 1.00 0.00 SOLV -ATOM 759 H2 TIP3 247 11.983 -10.799 -10.146 1.00 0.00 SOLV -ATOM 760 OH2 TIP3 248 9.470 -0.249 -11.438 1.00 0.00 SOLV -ATOM 761 H1 TIP3 248 10.322 0.143 -11.138 1.00 0.00 SOLV -ATOM 762 H2 TIP3 248 9.842 -0.982 -11.976 1.00 0.00 SOLV -ATOM 763 OH2 TIP3 249 7.797 -7.566 -11.986 1.00 0.00 SOLV -ATOM 764 H1 TIP3 249 7.682 -6.601 -11.915 1.00 0.00 SOLV -ATOM 765 H2 TIP3 249 8.062 -7.680 -12.921 1.00 0.00 SOLV -ATOM 766 OH2 TIP3 250 8.509 -12.384 -4.070 1.00 0.00 SOLV -ATOM 767 H1 TIP3 250 8.577 -12.430 -5.044 1.00 0.00 SOLV -ATOM 768 H2 TIP3 250 8.095 -13.255 -3.893 1.00 0.00 SOLV -ATOM 769 OH2 TIP3 251 7.122 1.621 -7.661 1.00 0.00 SOLV -ATOM 770 H1 TIP3 251 6.578 1.987 -6.940 1.00 0.00 SOLV -ATOM 771 H2 TIP3 251 6.937 2.249 -8.395 1.00 0.00 SOLV -ATOM 772 OH2 TIP3 252 7.022 4.635 4.007 1.00 0.00 SOLV -ATOM 773 H1 TIP3 252 7.564 4.345 4.783 1.00 0.00 SOLV -ATOM 774 H2 TIP3 252 6.939 3.790 3.540 1.00 0.00 SOLV -ATOM 775 OH2 TIP3 253 11.026 3.072 5.159 1.00 0.00 SOLV -ATOM 776 H1 TIP3 253 11.853 2.603 5.379 1.00 0.00 SOLV -ATOM 777 H2 TIP3 253 10.806 2.640 4.307 1.00 0.00 SOLV -ATOM 778 OH2 TIP3 254 6.545 -1.787 4.637 1.00 0.00 SOLV -ATOM 779 H1 TIP3 254 6.614 -2.762 4.542 1.00 0.00 SOLV -ATOM 780 H2 TIP3 254 5.780 -1.585 4.059 1.00 0.00 SOLV -ATOM 781 OH2 TIP3 255 10.688 -2.399 -12.462 1.00 0.00 SOLV -ATOM 782 H1 TIP3 255 11.206 -3.024 -11.923 1.00 0.00 SOLV -ATOM 783 H2 TIP3 255 11.334 -2.130 -13.141 1.00 0.00 SOLV -ATOM 784 OH2 TIP3 256 12.724 -2.645 3.521 1.00 0.00 SOLV -ATOM 785 H1 TIP3 256 12.518 -1.818 3.021 1.00 0.00 SOLV -ATOM 786 H2 TIP3 256 13.248 -3.151 2.870 1.00 0.00 SOLV -ATOM 787 OH2 TIP3 257 7.238 -4.402 4.313 1.00 0.00 SOLV -ATOM 788 H1 TIP3 257 8.119 -4.550 3.938 1.00 0.00 SOLV -ATOM 789 H2 TIP3 257 7.366 -4.630 5.257 1.00 0.00 SOLV -ATOM 790 OH2 TIP3 258 12.188 -4.119 -10.900 1.00 0.00 SOLV -ATOM 791 H1 TIP3 258 11.732 -4.035 -10.041 1.00 0.00 SOLV -ATOM 792 H2 TIP3 258 11.885 -5.007 -11.183 1.00 0.00 SOLV -ATOM 793 OH2 TIP3 259 11.766 -5.465 1.245 1.00 0.00 SOLV -ATOM 794 H1 TIP3 259 10.920 -5.069 1.538 1.00 0.00 SOLV -ATOM 795 H2 TIP3 259 11.812 -5.187 0.321 1.00 0.00 SOLV -ATOM 796 OH2 TIP3 260 11.120 -8.003 2.158 1.00 0.00 SOLV -ATOM 797 H1 TIP3 260 11.610 -8.629 1.593 1.00 0.00 SOLV -ATOM 798 H2 TIP3 260 11.500 -7.152 1.862 1.00 0.00 SOLV -ATOM 799 OH2 TIP3 261 12.189 -9.474 -0.050 1.00 0.00 SOLV -ATOM 800 H1 TIP3 261 12.358 -8.761 -0.685 1.00 0.00 SOLV -ATOM 801 H2 TIP3 261 11.266 -9.705 -0.279 1.00 0.00 SOLV -ATOM 802 OH2 TIP3 262 10.326 -7.862 4.745 1.00 0.00 SOLV -ATOM 803 H1 TIP3 262 9.528 -8.419 4.674 1.00 0.00 SOLV -ATOM 804 H2 TIP3 262 10.629 -7.859 3.805 1.00 0.00 SOLV -ATOM 805 OH2 TIP3 263 12.511 -12.275 -0.105 1.00 0.00 SOLV -ATOM 806 H1 TIP3 263 12.665 -11.311 -0.028 1.00 0.00 SOLV -ATOM 807 H2 TIP3 263 11.964 -12.321 -0.911 1.00 0.00 SOLV -ATOM 808 OH2 TIP3 264 8.038 -9.468 4.781 1.00 0.00 SOLV -ATOM 809 H1 TIP3 264 8.028 -10.182 4.105 1.00 0.00 SOLV -ATOM 810 H2 TIP3 264 8.270 -10.000 5.573 1.00 0.00 SOLV -ATOM 811 OH2 TIP3 265 12.654 5.654 -11.682 1.00 0.00 SOLV -ATOM 812 H1 TIP3 265 13.556 5.774 -11.320 1.00 0.00 SOLV -ATOM 813 H2 TIP3 265 12.221 6.472 -11.403 1.00 0.00 SOLV -ATOM 814 OH2 TIP3 266 6.810 0.299 -11.843 1.00 0.00 SOLV -ATOM 815 H1 TIP3 266 7.779 0.263 -11.675 1.00 0.00 SOLV -ATOM 816 H2 TIP3 266 6.742 -0.272 -12.617 1.00 0.00 SOLV -ATOM 817 OH2 TIP3 267 5.570 4.943 -6.625 1.00 0.00 SOLV -ATOM 818 H1 TIP3 267 4.954 4.653 -7.338 1.00 0.00 SOLV -ATOM 819 H2 TIP3 267 5.661 4.105 -6.124 1.00 0.00 SOLV -ATOM 820 OH2 TIP3 268 6.141 2.610 -5.262 1.00 0.00 SOLV -ATOM 821 H1 TIP3 268 5.843 1.816 -4.777 1.00 0.00 SOLV -ATOM 822 H2 TIP3 268 6.652 3.044 -4.556 1.00 0.00 SOLV -ATOM 823 OH2 TIP3 269 5.924 -3.947 -2.531 1.00 0.00 SOLV -ATOM 824 H1 TIP3 269 6.113 -4.039 -3.490 1.00 0.00 SOLV -ATOM 825 H2 TIP3 269 6.794 -4.226 -2.155 1.00 0.00 SOLV -ATOM 826 OH2 TIP3 270 5.834 -8.397 3.411 1.00 0.00 SOLV -ATOM 827 H1 TIP3 270 6.631 -8.657 3.912 1.00 0.00 SOLV -ATOM 828 H2 TIP3 270 5.296 -9.213 3.491 1.00 0.00 SOLV -ATOM 829 OH2 TIP3 271 6.951 -10.181 -3.444 1.00 0.00 SOLV -ATOM 830 H1 TIP3 271 7.446 -11.014 -3.599 1.00 0.00 SOLV -ATOM 831 H2 TIP3 271 7.698 -9.570 -3.290 1.00 0.00 SOLV -ATOM 832 OH2 TIP3 272 5.255 -7.200 -2.987 1.00 0.00 SOLV -ATOM 833 H1 TIP3 272 5.980 -7.241 -3.640 1.00 0.00 SOLV -ATOM 834 H2 TIP3 272 5.552 -6.468 -2.436 1.00 0.00 SOLV -ATOM 835 OH2 TIP3 273 5.719 -11.429 -8.930 1.00 0.00 SOLV -ATOM 836 H1 TIP3 273 4.876 -11.200 -8.506 1.00 0.00 SOLV -ATOM 837 H2 TIP3 273 5.970 -10.557 -9.302 1.00 0.00 SOLV -ATOM 838 OH2 TIP3 274 5.357 -12.920 -1.058 1.00 0.00 SOLV -ATOM 839 H1 TIP3 274 5.108 -12.830 -0.125 1.00 0.00 SOLV -ATOM 840 H2 TIP3 274 5.208 -12.009 -1.374 1.00 0.00 SOLV -ATOM 841 OH2 TIP3 275 7.714 1.589 3.802 1.00 0.00 SOLV -ATOM 842 H1 TIP3 275 6.791 1.508 3.483 1.00 0.00 SOLV -ATOM 843 H2 TIP3 275 7.606 1.441 4.752 1.00 0.00 SOLV -ATOM 844 OH2 TIP3 276 11.099 2.397 0.237 1.00 0.00 SOLV -ATOM 845 H1 TIP3 276 10.856 3.289 -0.093 1.00 0.00 SOLV -ATOM 846 H2 TIP3 276 12.058 2.482 0.266 1.00 0.00 SOLV -ATOM 847 OH2 TIP3 277 8.130 5.312 0.393 1.00 0.00 SOLV -ATOM 848 H1 TIP3 277 7.263 5.585 0.028 1.00 0.00 SOLV -ATOM 849 H2 TIP3 277 8.175 5.883 1.183 1.00 0.00 SOLV -ATOM 850 OH2 TIP3 278 10.753 5.016 -0.441 1.00 0.00 SOLV -ATOM 851 H1 TIP3 278 9.825 5.162 -0.153 1.00 0.00 SOLV -ATOM 852 H2 TIP3 278 10.733 5.445 -1.327 1.00 0.00 SOLV -ATOM 853 OH2 TIP3 279 7.670 3.702 -3.145 1.00 0.00 SOLV -ATOM 854 H1 TIP3 279 7.742 3.306 -2.247 1.00 0.00 SOLV -ATOM 855 H2 TIP3 279 8.467 3.291 -3.554 1.00 0.00 SOLV -ATOM 856 OH2 TIP3 280 9.747 2.307 -4.210 1.00 0.00 SOLV -ATOM 857 H1 TIP3 280 9.624 1.373 -3.919 1.00 0.00 SOLV -ATOM 858 H2 TIP3 280 10.653 2.485 -3.862 1.00 0.00 SOLV -ATOM 859 OH2 TIP3 281 12.261 2.751 -3.188 1.00 0.00 SOLV -ATOM 860 H1 TIP3 281 12.943 2.087 -2.972 1.00 0.00 SOLV -ATOM 861 H2 TIP3 281 12.651 3.563 -2.845 1.00 0.00 SOLV -ATOM 862 OH2 TIP3 282 8.455 -12.960 -6.793 1.00 0.00 SOLV -ATOM 863 H1 TIP3 282 7.597 -13.155 -7.223 1.00 0.00 SOLV -ATOM 864 H2 TIP3 282 8.822 -13.858 -6.788 1.00 0.00 SOLV -ATOM 865 OH2 TIP3 283 6.705 -12.867 -11.166 1.00 0.00 SOLV -ATOM 866 H1 TIP3 283 7.477 -12.278 -11.321 1.00 0.00 SOLV -ATOM 867 H2 TIP3 283 6.245 -12.371 -10.468 1.00 0.00 SOLV -ATOM 868 OH2 TIP3 284 13.163 -12.771 -6.354 1.00 0.00 SOLV -ATOM 869 H1 TIP3 284 13.489 -11.849 -6.372 1.00 0.00 SOLV -ATOM 870 H2 TIP3 284 12.431 -12.721 -5.717 1.00 0.00 SOLV -ATOM 871 OH2 TIP3 285 6.735 3.301 -9.739 1.00 0.00 SOLV -ATOM 872 H1 TIP3 285 6.053 3.076 -10.385 1.00 0.00 SOLV -ATOM 873 H2 TIP3 285 6.757 4.276 -9.829 1.00 0.00 SOLV -ATOM 874 OH2 TIP3 286 8.895 -11.314 -11.592 1.00 0.00 SOLV -ATOM 875 H1 TIP3 286 9.119 -11.285 -12.530 1.00 0.00 SOLV -ATOM 876 H2 TIP3 286 9.713 -10.974 -11.175 1.00 0.00 SOLV -ATOM 877 OH2 TIP3 287 8.032 -11.566 2.999 1.00 0.00 SOLV -ATOM 878 H1 TIP3 287 7.276 -12.118 3.251 1.00 0.00 SOLV -ATOM 879 H2 TIP3 287 8.761 -12.050 3.438 1.00 0.00 SOLV -ATOM 880 OH2 TIP3 288 9.908 -12.995 4.548 1.00 0.00 SOLV -ATOM 881 H1 TIP3 288 10.831 -12.980 4.257 1.00 0.00 SOLV -ATOM 882 H2 TIP3 288 9.776 -13.965 4.628 1.00 0.00 SOLV -ATOM 883 OH2 TIP3 289 8.582 3.522 -12.127 1.00 0.00 SOLV -ATOM 884 H1 TIP3 289 8.186 4.249 -11.629 1.00 0.00 SOLV -ATOM 885 H2 TIP3 289 8.651 2.831 -11.455 1.00 0.00 SOLV -ATOM 886 OH2 TIP3 290 -13.258 11.840 -7.553 1.00 0.00 SOLV -ATOM 887 H1 TIP3 290 -13.521 12.727 -7.226 1.00 0.00 SOLV -ATOM 888 H2 TIP3 290 -13.928 11.292 -7.109 1.00 0.00 SOLV -ATOM 889 OH2 TIP3 291 4.691 8.463 -1.634 1.00 0.00 SOLV -ATOM 890 H1 TIP3 291 4.880 9.206 -1.023 1.00 0.00 SOLV -ATOM 891 H2 TIP3 291 5.306 8.665 -2.371 1.00 0.00 SOLV -ATOM 892 OH2 TIP3 292 -1.360 11.358 -2.669 1.00 0.00 SOLV -ATOM 893 H1 TIP3 292 -1.139 10.417 -2.549 1.00 0.00 SOLV -ATOM 894 H2 TIP3 292 -1.398 11.421 -3.648 1.00 0.00 SOLV -ATOM 895 OH2 TIP3 293 -7.461 9.408 -5.312 1.00 0.00 SOLV -ATOM 896 H1 TIP3 293 -7.507 10.320 -5.676 1.00 0.00 SOLV -ATOM 897 H2 TIP3 293 -8.139 8.969 -5.858 1.00 0.00 SOLV -ATOM 898 OH2 TIP3 294 0.045 9.561 -6.964 1.00 0.00 SOLV -ATOM 899 H1 TIP3 294 0.445 9.327 -6.094 1.00 0.00 SOLV -ATOM 900 H2 TIP3 294 0.785 10.010 -7.409 1.00 0.00 SOLV -ATOM 901 OH2 TIP3 295 -11.029 11.884 -4.281 1.00 0.00 SOLV -ATOM 902 H1 TIP3 295 -10.358 11.260 -3.929 1.00 0.00 SOLV -ATOM 903 H2 TIP3 295 -11.025 11.638 -5.226 1.00 0.00 SOLV -ATOM 904 OH2 TIP3 296 5.158 10.286 0.398 1.00 0.00 SOLV -ATOM 905 H1 TIP3 296 4.404 10.878 0.190 1.00 0.00 SOLV -ATOM 906 H2 TIP3 296 5.337 10.526 1.328 1.00 0.00 SOLV -ATOM 907 OH2 TIP3 297 -9.119 8.466 -1.008 1.00 0.00 SOLV -ATOM 908 H1 TIP3 297 -9.337 9.177 -1.643 1.00 0.00 SOLV -ATOM 909 H2 TIP3 297 -9.839 8.556 -0.350 1.00 0.00 SOLV -ATOM 910 OH2 TIP3 298 0.902 9.381 -4.385 1.00 0.00 SOLV -ATOM 911 H1 TIP3 298 0.266 9.090 -3.697 1.00 0.00 SOLV -ATOM 912 H2 TIP3 298 1.601 9.807 -3.851 1.00 0.00 SOLV -ATOM 913 OH2 TIP3 299 -9.090 10.226 -3.190 1.00 0.00 SOLV -ATOM 914 H1 TIP3 299 -8.524 10.834 -2.666 1.00 0.00 SOLV -ATOM 915 H2 TIP3 299 -8.445 9.861 -3.832 1.00 0.00 SOLV -ATOM 916 OH2 TIP3 300 1.985 8.064 -0.863 1.00 0.00 SOLV -ATOM 917 H1 TIP3 300 1.372 8.274 -1.582 1.00 0.00 SOLV -ATOM 918 H2 TIP3 300 2.861 8.164 -1.293 1.00 0.00 SOLV -ATOM 919 OH2 TIP3 301 -5.571 5.459 -3.548 1.00 0.00 SOLV -ATOM 920 H1 TIP3 301 -5.877 4.533 -3.438 1.00 0.00 SOLV -ATOM 921 H2 TIP3 301 -6.370 5.939 -3.236 1.00 0.00 SOLV -ATOM 922 OH2 TIP3 302 -3.413 12.795 -12.582 1.00 0.00 SOLV -ATOM 923 H1 TIP3 302 -3.006 13.392 -11.944 1.00 0.00 SOLV -ATOM 924 H2 TIP3 302 -2.670 12.266 -12.890 1.00 0.00 SOLV -ATOM 925 OH2 TIP3 303 0.976 13.350 1.074 1.00 0.00 SOLV -ATOM 926 H1 TIP3 303 0.643 14.198 1.396 1.00 0.00 SOLV -ATOM 927 H2 TIP3 303 0.159 12.982 0.664 1.00 0.00 SOLV -ATOM 928 OH2 TIP3 304 3.145 5.664 -10.705 1.00 0.00 SOLV -ATOM 929 H1 TIP3 304 2.246 5.880 -10.381 1.00 0.00 SOLV -ATOM 930 H2 TIP3 304 3.443 6.524 -11.061 1.00 0.00 SOLV -ATOM 931 OH2 TIP3 305 2.223 11.695 3.028 1.00 0.00 SOLV -ATOM 932 H1 TIP3 305 1.642 12.119 2.371 1.00 0.00 SOLV -ATOM 933 H2 TIP3 305 2.170 10.757 2.757 1.00 0.00 SOLV -ATOM 934 OH2 TIP3 306 -7.971 6.505 -2.581 1.00 0.00 SOLV -ATOM 935 H1 TIP3 306 -8.728 6.430 -3.202 1.00 0.00 SOLV -ATOM 936 H2 TIP3 306 -8.256 7.293 -2.073 1.00 0.00 SOLV -ATOM 937 OH2 TIP3 307 -3.248 6.296 0.523 1.00 0.00 SOLV -ATOM 938 H1 TIP3 307 -2.783 5.844 1.254 1.00 0.00 SOLV -ATOM 939 H2 TIP3 307 -4.191 6.169 0.766 1.00 0.00 SOLV -ATOM 940 OH2 TIP3 308 -0.335 10.312 1.575 1.00 0.00 SOLV -ATOM 941 H1 TIP3 308 -0.968 10.149 2.312 1.00 0.00 SOLV -ATOM 942 H2 TIP3 308 -0.799 10.981 1.030 1.00 0.00 SOLV -ATOM 943 OH2 TIP3 309 -3.322 8.862 -11.900 1.00 0.00 SOLV -ATOM 944 H1 TIP3 309 -3.885 8.610 -11.143 1.00 0.00 SOLV -ATOM 945 H2 TIP3 309 -3.985 8.947 -12.605 1.00 0.00 SOLV -ATOM 946 OH2 TIP3 310 -7.866 11.933 -1.443 1.00 0.00 SOLV -ATOM 947 H1 TIP3 310 -8.527 11.806 -0.722 1.00 0.00 SOLV -ATOM 948 H2 TIP3 310 -7.987 12.877 -1.666 1.00 0.00 SOLV -ATOM 949 OH2 TIP3 311 -8.071 11.768 -6.481 1.00 0.00 SOLV -ATOM 950 H1 TIP3 311 -9.029 11.644 -6.623 1.00 0.00 SOLV -ATOM 951 H2 TIP3 311 -7.737 11.627 -7.388 1.00 0.00 SOLV -ATOM 952 OH2 TIP3 312 -2.497 12.265 -7.757 1.00 0.00 SOLV -ATOM 953 H1 TIP3 312 -2.741 13.206 -7.787 1.00 0.00 SOLV -ATOM 954 H2 TIP3 312 -1.795 12.193 -8.433 1.00 0.00 SOLV -ATOM 955 OH2 TIP3 313 -3.110 12.400 3.064 1.00 0.00 SOLV -ATOM 956 H1 TIP3 313 -3.709 11.782 3.536 1.00 0.00 SOLV -ATOM 957 H2 TIP3 313 -2.333 12.377 3.646 1.00 0.00 SOLV -ATOM 958 OH2 TIP3 314 -1.382 11.292 -5.376 1.00 0.00 SOLV -ATOM 959 H1 TIP3 314 -1.913 11.739 -6.065 1.00 0.00 SOLV -ATOM 960 H2 TIP3 314 -0.991 10.576 -5.919 1.00 0.00 SOLV -ATOM 961 OH2 TIP3 315 -9.856 11.276 0.343 1.00 0.00 SOLV -ATOM 962 H1 TIP3 315 -10.545 11.843 0.700 1.00 0.00 SOLV -ATOM 963 H2 TIP3 315 -10.161 10.390 0.624 1.00 0.00 SOLV -ATOM 964 OH2 TIP3 316 -6.015 9.046 -13.193 1.00 0.00 SOLV -ATOM 965 H1 TIP3 316 -6.627 8.838 -12.465 1.00 0.00 SOLV -ATOM 966 H2 TIP3 316 -6.504 9.766 -13.635 1.00 0.00 SOLV -ATOM 967 OH2 TIP3 317 -13.054 8.655 -6.424 1.00 0.00 SOLV -ATOM 968 H1 TIP3 317 -13.657 8.841 -5.693 1.00 0.00 SOLV -ATOM 969 H2 TIP3 317 -12.209 8.730 -5.928 1.00 0.00 SOLV -ATOM 970 OH2 TIP3 318 -12.453 10.049 -10.500 1.00 0.00 SOLV -ATOM 971 H1 TIP3 318 -11.652 10.523 -10.795 1.00 0.00 SOLV -ATOM 972 H2 TIP3 318 -13.032 10.207 -11.258 1.00 0.00 SOLV -ATOM 973 OH2 TIP3 319 -1.247 12.262 -0.086 1.00 0.00 SOLV -ATOM 974 H1 TIP3 319 -1.195 12.030 -1.041 1.00 0.00 SOLV -ATOM 975 H2 TIP3 319 -2.215 12.243 0.029 1.00 0.00 SOLV -ATOM 976 OH2 TIP3 320 -4.658 8.970 -5.840 1.00 0.00 SOLV -ATOM 977 H1 TIP3 320 -5.567 9.089 -5.490 1.00 0.00 SOLV -ATOM 978 H2 TIP3 320 -4.162 8.707 -5.041 1.00 0.00 SOLV -ATOM 979 OH2 TIP3 321 -10.662 11.185 -7.031 1.00 0.00 SOLV -ATOM 980 H1 TIP3 321 -11.574 11.284 -7.389 1.00 0.00 SOLV -ATOM 981 H2 TIP3 321 -10.487 10.231 -7.166 1.00 0.00 SOLV -ATOM 982 OH2 TIP3 322 -7.248 10.926 -8.969 1.00 0.00 SOLV -ATOM 983 H1 TIP3 322 -6.287 10.917 -8.775 1.00 0.00 SOLV -ATOM 984 H2 TIP3 322 -7.296 11.503 -9.767 1.00 0.00 SOLV -ATOM 985 OH2 TIP3 323 -0.857 8.660 -2.407 1.00 0.00 SOLV -ATOM 986 H1 TIP3 323 -1.286 8.652 -1.523 1.00 0.00 SOLV -ATOM 987 H2 TIP3 323 -1.551 8.213 -2.935 1.00 0.00 SOLV -ATOM 988 OH2 TIP3 324 -7.569 12.193 -11.319 1.00 0.00 SOLV -ATOM 989 H1 TIP3 324 -8.413 12.094 -11.777 1.00 0.00 SOLV -ATOM 990 H2 TIP3 324 -7.070 12.782 -11.920 1.00 0.00 SOLV -ATOM 991 OH2 TIP3 325 -4.514 11.800 -3.651 1.00 0.00 SOLV -ATOM 992 H1 TIP3 325 -3.621 11.436 -3.649 1.00 0.00 SOLV -ATOM 993 H2 TIP3 325 -4.941 11.272 -2.944 1.00 0.00 SOLV -ATOM 994 OH2 TIP3 326 -9.666 8.482 -7.076 1.00 0.00 SOLV -ATOM 995 H1 TIP3 326 -10.079 7.619 -6.861 1.00 0.00 SOLV -ATOM 996 H2 TIP3 326 -9.213 8.264 -7.898 1.00 0.00 SOLV -ATOM 997 OH2 TIP3 327 -5.519 10.558 -1.434 1.00 0.00 SOLV -ATOM 998 H1 TIP3 327 -6.297 11.155 -1.357 1.00 0.00 SOLV -ATOM 999 H2 TIP3 327 -4.917 10.892 -0.733 1.00 0.00 SOLV -ATOM 1000 OH2 TIP3 328 -0.727 9.321 -10.865 1.00 0.00 SOLV -ATOM 1001 H1 TIP3 328 -1.547 9.135 -11.377 1.00 0.00 SOLV -ATOM 1002 H2 TIP3 328 -0.838 10.259 -10.625 1.00 0.00 SOLV -ATOM 1003 OH2 TIP3 329 -0.390 11.914 -9.669 1.00 0.00 SOLV -ATOM 1004 H1 TIP3 329 0.428 11.508 -9.329 1.00 0.00 SOLV -ATOM 1005 H2 TIP3 329 -0.108 12.842 -9.822 1.00 0.00 SOLV -ATOM 1006 OH2 TIP3 330 4.156 11.839 -10.042 1.00 0.00 SOLV -ATOM 1007 H1 TIP3 330 3.946 11.662 -10.990 1.00 0.00 SOLV -ATOM 1008 H2 TIP3 330 3.868 12.779 -9.987 1.00 0.00 SOLV -ATOM 1009 OH2 TIP3 331 -10.984 8.846 1.084 1.00 0.00 SOLV -ATOM 1010 H1 TIP3 331 -11.834 9.166 1.420 1.00 0.00 SOLV -ATOM 1011 H2 TIP3 331 -10.823 8.087 1.685 1.00 0.00 SOLV -ATOM 1012 OH2 TIP3 332 -2.165 8.766 0.025 1.00 0.00 SOLV -ATOM 1013 H1 TIP3 332 -1.477 8.843 0.705 1.00 0.00 SOLV -ATOM 1014 H2 TIP3 332 -2.567 7.888 0.222 1.00 0.00 SOLV -ATOM 1015 OH2 TIP3 333 -1.387 7.920 -8.584 1.00 0.00 SOLV -ATOM 1016 H1 TIP3 333 -1.191 8.379 -9.428 1.00 0.00 SOLV -ATOM 1017 H2 TIP3 333 -0.940 8.517 -7.944 1.00 0.00 SOLV -ATOM 1018 OH2 TIP3 334 -4.625 10.514 -8.178 1.00 0.00 SOLV -ATOM 1019 H1 TIP3 334 -3.894 11.160 -8.081 1.00 0.00 SOLV -ATOM 1020 H2 TIP3 334 -4.626 10.111 -7.283 1.00 0.00 SOLV -ATOM 1021 OH2 TIP3 335 -3.720 11.122 0.548 1.00 0.00 SOLV -ATOM 1022 H1 TIP3 335 -3.569 11.372 1.479 1.00 0.00 SOLV -ATOM 1023 H2 TIP3 335 -3.260 10.262 0.468 1.00 0.00 SOLV -ATOM 1024 OH2 TIP3 336 -3.845 7.122 -7.692 1.00 0.00 SOLV -ATOM 1025 H1 TIP3 336 -4.024 7.836 -7.040 1.00 0.00 SOLV -ATOM 1026 H2 TIP3 336 -2.930 7.356 -7.978 1.00 0.00 SOLV -ATOM 1027 OH2 TIP3 337 -7.631 8.800 -10.815 1.00 0.00 SOLV -ATOM 1028 H1 TIP3 337 -7.764 9.620 -10.304 1.00 0.00 SOLV -ATOM 1029 H2 TIP3 337 -6.777 8.510 -10.433 1.00 0.00 SOLV -ATOM 1030 OH2 TIP3 338 2.093 9.128 1.707 1.00 0.00 SOLV -ATOM 1031 H1 TIP3 338 1.175 9.473 1.653 1.00 0.00 SOLV -ATOM 1032 H2 TIP3 338 2.172 8.734 0.815 1.00 0.00 SOLV -ATOM 1033 OH2 TIP3 339 1.031 12.577 -4.454 1.00 0.00 SOLV -ATOM 1034 H1 TIP3 339 0.278 11.989 -4.661 1.00 0.00 SOLV -ATOM 1035 H2 TIP3 339 1.577 11.995 -3.882 1.00 0.00 SOLV -ATOM 1036 OH2 TIP3 340 -11.133 11.815 -12.169 1.00 0.00 SOLV -ATOM 1037 H1 TIP3 340 -11.509 12.685 -11.929 1.00 0.00 SOLV -ATOM 1038 H2 TIP3 340 -10.920 11.950 -13.102 1.00 0.00 SOLV -ATOM 1039 OH2 TIP3 341 -10.339 6.299 -3.954 1.00 0.00 SOLV -ATOM 1040 H1 TIP3 341 -10.422 6.181 -4.923 1.00 0.00 SOLV -ATOM 1041 H2 TIP3 341 -10.810 5.505 -3.627 1.00 0.00 SOLV -ATOM 1042 OH2 TIP3 342 -7.308 12.923 1.695 1.00 0.00 SOLV -ATOM 1043 H1 TIP3 342 -7.922 13.577 2.039 1.00 0.00 SOLV -ATOM 1044 H2 TIP3 342 -6.732 13.470 1.122 1.00 0.00 SOLV -ATOM 1045 OH2 TIP3 343 -6.025 13.305 -13.363 1.00 0.00 SOLV -ATOM 1046 H1 TIP3 343 -6.317 12.474 -13.792 1.00 0.00 SOLV -ATOM 1047 H2 TIP3 343 -5.097 13.109 -13.107 1.00 0.00 SOLV -ATOM 1048 OH2 TIP3 344 -6.965 10.365 2.527 1.00 0.00 SOLV -ATOM 1049 H1 TIP3 344 -6.879 9.777 1.750 1.00 0.00 SOLV -ATOM 1050 H2 TIP3 344 -7.087 11.245 2.098 1.00 0.00 SOLV -ATOM 1051 OH2 TIP3 345 -6.693 8.734 0.236 1.00 0.00 SOLV -ATOM 1052 H1 TIP3 345 -6.182 9.228 -0.440 1.00 0.00 SOLV -ATOM 1053 H2 TIP3 345 -7.569 8.675 -0.201 1.00 0.00 SOLV -ATOM 1054 OH2 TIP3 346 -0.811 11.741 4.949 1.00 0.00 SOLV -ATOM 1055 H1 TIP3 346 -0.963 10.808 4.716 1.00 0.00 SOLV -ATOM 1056 H2 TIP3 346 0.136 11.828 4.766 1.00 0.00 SOLV -ATOM 1057 OH2 TIP3 347 -8.613 11.072 4.646 1.00 0.00 SOLV -ATOM 1058 H1 TIP3 347 -9.381 10.459 4.643 1.00 0.00 SOLV -ATOM 1059 H2 TIP3 347 -8.139 10.781 3.835 1.00 0.00 SOLV -ATOM 1060 OH2 TIP3 348 -6.035 6.147 0.814 1.00 0.00 SOLV -ATOM 1061 H1 TIP3 348 -6.247 7.091 0.635 1.00 0.00 SOLV -ATOM 1062 H2 TIP3 348 -6.788 5.696 0.385 1.00 0.00 SOLV -ATOM 1063 OH2 TIP3 349 -4.613 10.283 4.027 1.00 0.00 SOLV -ATOM 1064 H1 TIP3 349 -5.015 10.050 4.885 1.00 0.00 SOLV -ATOM 1065 H2 TIP3 349 -5.419 10.267 3.469 1.00 0.00 SOLV -ATOM 1066 OH2 TIP3 350 -1.990 9.522 3.536 1.00 0.00 SOLV -ATOM 1067 H1 TIP3 350 -2.932 9.602 3.797 1.00 0.00 SOLV -ATOM 1068 H2 TIP3 350 -1.628 8.902 4.200 1.00 0.00 SOLV -ATOM 1069 OH2 TIP3 351 -0.313 8.371 5.423 1.00 0.00 SOLV -ATOM 1070 H1 TIP3 351 -0.325 7.399 5.293 1.00 0.00 SOLV -ATOM 1071 H2 TIP3 351 -0.554 8.475 6.366 1.00 0.00 SOLV -ATOM 1072 OH2 TIP3 352 -10.528 9.011 4.646 1.00 0.00 SOLV -ATOM 1073 H1 TIP3 352 -10.575 8.232 4.065 1.00 0.00 SOLV -ATOM 1074 H2 TIP3 352 -10.397 8.579 5.518 1.00 0.00 SOLV -ATOM 1075 OH2 TIP3 353 -6.262 5.454 3.434 1.00 0.00 SOLV -ATOM 1076 H1 TIP3 353 -5.646 4.706 3.339 1.00 0.00 SOLV -ATOM 1077 H2 TIP3 353 -6.237 5.780 2.509 1.00 0.00 SOLV -ATOM 1078 OH2 TIP3 354 -5.428 6.996 5.583 1.00 0.00 SOLV -ATOM 1079 H1 TIP3 354 -5.728 6.490 4.799 1.00 0.00 SOLV -ATOM 1080 H2 TIP3 354 -5.955 7.821 5.502 1.00 0.00 SOLV -ATOM 1081 OH2 TIP3 355 3.579 11.178 -12.666 1.00 0.00 SOLV -ATOM 1082 H1 TIP3 355 4.188 10.750 -13.279 1.00 0.00 SOLV -ATOM 1083 H2 TIP3 355 2.785 10.602 -12.711 1.00 0.00 SOLV -ATOM 1084 OH2 TIP3 356 1.371 13.212 -7.215 1.00 0.00 SOLV -ATOM 1085 H1 TIP3 356 1.689 12.342 -7.521 1.00 0.00 SOLV -ATOM 1086 H2 TIP3 356 1.561 13.171 -6.259 1.00 0.00 SOLV -ATOM 1087 OH2 TIP3 357 4.604 12.429 4.169 1.00 0.00 SOLV -ATOM 1088 H1 TIP3 357 3.734 12.273 3.735 1.00 0.00 SOLV -ATOM 1089 H2 TIP3 357 5.128 11.695 3.781 1.00 0.00 SOLV -ATOM 1090 OH2 TIP3 358 1.587 9.198 -12.631 1.00 0.00 SOLV -ATOM 1091 H1 TIP3 358 2.241 8.519 -12.388 1.00 0.00 SOLV -ATOM 1092 H2 TIP3 358 0.913 9.113 -11.925 1.00 0.00 SOLV -ATOM 1093 OH2 TIP3 359 2.075 10.736 -8.523 1.00 0.00 SOLV -ATOM 1094 H1 TIP3 359 2.362 9.791 -8.525 1.00 0.00 SOLV -ATOM 1095 H2 TIP3 359 2.840 11.122 -8.999 1.00 0.00 SOLV -ATOM 1096 OH2 TIP3 360 2.607 10.943 -2.846 1.00 0.00 SOLV -ATOM 1097 H1 TIP3 360 3.535 11.262 -2.967 1.00 0.00 SOLV -ATOM 1098 H2 TIP3 360 2.566 10.976 -1.874 1.00 0.00 SOLV -ATOM 1099 OH2 TIP3 361 2.974 11.959 -0.255 1.00 0.00 SOLV -ATOM 1100 H1 TIP3 361 2.175 12.360 0.142 1.00 0.00 SOLV -ATOM 1101 H2 TIP3 361 3.301 12.667 -0.828 1.00 0.00 SOLV -ATOM 1102 OH2 TIP3 362 -12.517 10.657 3.723 1.00 0.00 SOLV -ATOM 1103 H1 TIP3 362 -11.811 10.080 4.070 1.00 0.00 SOLV -ATOM 1104 H2 TIP3 362 -13.245 10.473 4.343 1.00 0.00 SOLV -ATOM 1105 OH2 TIP3 363 5.023 6.164 5.099 1.00 0.00 SOLV -ATOM 1106 H1 TIP3 363 5.777 5.681 4.697 1.00 0.00 SOLV -ATOM 1107 H2 TIP3 363 4.904 6.894 4.449 1.00 0.00 SOLV -ATOM 1108 OH2 TIP3 364 2.895 8.117 -8.466 1.00 0.00 SOLV -ATOM 1109 H1 TIP3 364 3.093 7.688 -7.606 1.00 0.00 SOLV -ATOM 1110 H2 TIP3 364 2.222 7.487 -8.806 1.00 0.00 SOLV -ATOM 1111 OH2 TIP3 365 -11.527 8.785 -4.183 1.00 0.00 SOLV -ATOM 1112 H1 TIP3 365 -11.038 7.967 -3.964 1.00 0.00 SOLV -ATOM 1113 H2 TIP3 365 -11.324 9.349 -3.428 1.00 0.00 SOLV -ATOM 1114 OH2 TIP3 366 -12.804 11.168 -2.135 1.00 0.00 SOLV -ATOM 1115 H1 TIP3 366 -12.254 11.534 -2.853 1.00 0.00 SOLV -ATOM 1116 H2 TIP3 366 -13.570 11.748 -2.130 1.00 0.00 SOLV -ATOM 1117 OH2 TIP3 367 4.347 7.992 3.149 1.00 0.00 SOLV -ATOM 1118 H1 TIP3 367 3.501 8.486 3.166 1.00 0.00 SOLV -ATOM 1119 H2 TIP3 367 4.118 7.315 2.477 1.00 0.00 SOLV -ATOM 1120 OH2 TIP3 368 4.288 8.065 -11.832 1.00 0.00 SOLV -ATOM 1121 H1 TIP3 368 4.870 8.111 -12.615 1.00 0.00 SOLV -ATOM 1122 H2 TIP3 368 4.801 8.616 -11.211 1.00 0.00 SOLV -ATOM 1123 OH2 TIP3 369 -13.455 8.032 -9.052 1.00 0.00 SOLV -ATOM 1124 H1 TIP3 369 -13.270 8.280 -8.121 1.00 0.00 SOLV -ATOM 1125 H2 TIP3 369 -13.050 8.799 -9.526 1.00 0.00 SOLV -ATOM 1126 OH2 TIP3 370 3.607 5.826 1.647 1.00 0.00 SOLV -ATOM 1127 H1 TIP3 370 2.753 5.758 1.159 1.00 0.00 SOLV -ATOM 1128 H2 TIP3 370 3.963 4.916 1.490 1.00 0.00 SOLV -ATOM 1129 OH2 TIP3 371 -2.876 7.573 -4.048 1.00 0.00 SOLV -ATOM 1130 H1 TIP3 371 -3.444 6.805 -3.895 1.00 0.00 SOLV -ATOM 1131 H2 TIP3 371 -2.149 7.180 -4.583 1.00 0.00 SOLV -ATOM 1132 OH2 TIP3 372 1.881 6.015 -4.326 1.00 0.00 SOLV -ATOM 1133 H1 TIP3 372 2.473 6.555 -4.891 1.00 0.00 SOLV -ATOM 1134 H2 TIP3 372 1.003 6.380 -4.542 1.00 0.00 SOLV -ATOM 1135 OH2 TIP3 373 3.709 6.973 -6.129 1.00 0.00 SOLV -ATOM 1136 H1 TIP3 373 4.382 6.272 -6.252 1.00 0.00 SOLV -ATOM 1137 H2 TIP3 373 4.289 7.750 -5.956 1.00 0.00 SOLV -ATOM 1138 OH2 TIP3 374 -10.737 5.893 -6.651 1.00 0.00 SOLV -ATOM 1139 H1 TIP3 374 -11.628 5.606 -6.893 1.00 0.00 SOLV -ATOM 1140 H2 TIP3 374 -10.243 5.045 -6.731 1.00 0.00 SOLV -ATOM 1141 OH2 TIP3 375 -11.981 6.126 -10.363 1.00 0.00 SOLV -ATOM 1142 H1 TIP3 375 -11.251 6.632 -10.796 1.00 0.00 SOLV -ATOM 1143 H2 TIP3 375 -12.410 6.825 -9.826 1.00 0.00 SOLV -ATOM 1144 OH2 TIP3 376 -5.907 5.659 -6.378 1.00 0.00 SOLV -ATOM 1145 H1 TIP3 376 -5.185 6.171 -6.782 1.00 0.00 SOLV -ATOM 1146 H2 TIP3 376 -5.684 5.680 -5.431 1.00 0.00 SOLV -ATOM 1147 OH2 TIP3 377 -0.818 6.310 -5.342 1.00 0.00 SOLV -ATOM 1148 H1 TIP3 377 -0.662 6.077 -6.265 1.00 0.00 SOLV -ATOM 1149 H2 TIP3 377 -1.088 5.435 -4.969 1.00 0.00 SOLV -ATOM 1150 OH2 TIP3 378 0.905 6.387 -9.172 1.00 0.00 SOLV -ATOM 1151 H1 TIP3 378 0.062 6.871 -9.097 1.00 0.00 SOLV -ATOM 1152 H2 TIP3 378 0.575 5.477 -8.997 1.00 0.00 SOLV -ATOM 1153 OH2 TIP3 379 -9.966 7.511 -11.584 1.00 0.00 SOLV -ATOM 1154 H1 TIP3 379 -9.789 7.445 -12.528 1.00 0.00 SOLV -ATOM 1155 H2 TIP3 379 -9.153 7.959 -11.270 1.00 0.00 SOLV -ATOM 1156 OH2 TIP3 380 -5.120 8.321 -9.799 1.00 0.00 SOLV -ATOM 1157 H1 TIP3 380 -4.758 7.733 -9.105 1.00 0.00 SOLV -ATOM 1158 H2 TIP3 380 -4.981 9.186 -9.353 1.00 0.00 SOLV -ATOM 1159 OH2 TIP3 381 -10.619 6.735 2.827 1.00 0.00 SOLV -ATOM 1160 H1 TIP3 381 -11.171 6.020 3.213 1.00 0.00 SOLV -ATOM 1161 H2 TIP3 381 -9.777 6.528 3.291 1.00 0.00 SOLV -ATOM 1162 OH2 TIP3 382 -8.689 5.962 4.582 1.00 0.00 SOLV -ATOM 1163 H1 TIP3 382 -7.812 5.749 4.189 1.00 0.00 SOLV -ATOM 1164 H2 TIP3 382 -8.917 5.116 5.016 1.00 0.00 SOLV -ATOM 1165 OH2 TIP3 383 -0.075 5.704 4.688 1.00 0.00 SOLV -ATOM 1166 H1 TIP3 383 -0.222 5.172 5.502 1.00 0.00 SOLV -ATOM 1167 H2 TIP3 383 0.873 5.515 4.516 1.00 0.00 SOLV -ATOM 1168 OH2 TIP3 384 6.246 13.018 -8.144 1.00 0.00 SOLV -ATOM 1169 H1 TIP3 384 6.106 13.948 -8.437 1.00 0.00 SOLV -ATOM 1170 H2 TIP3 384 5.585 12.561 -8.686 1.00 0.00 SOLV -ATOM 1171 OH2 TIP3 385 10.831 9.173 -5.230 1.00 0.00 SOLV -ATOM 1172 H1 TIP3 385 11.088 9.990 -5.701 1.00 0.00 SOLV -ATOM 1173 H2 TIP3 385 10.235 8.775 -5.890 1.00 0.00 SOLV -ATOM 1174 OH2 TIP3 386 7.513 12.034 -4.150 1.00 0.00 SOLV -ATOM 1175 H1 TIP3 386 8.033 11.335 -3.710 1.00 0.00 SOLV -ATOM 1176 H2 TIP3 386 7.571 11.741 -5.078 1.00 0.00 SOLV -ATOM 1177 OH2 TIP3 387 9.847 8.553 -0.939 1.00 0.00 SOLV -ATOM 1178 H1 TIP3 387 9.513 9.155 -1.629 1.00 0.00 SOLV -ATOM 1179 H2 TIP3 387 9.105 8.599 -0.297 1.00 0.00 SOLV -ATOM 1180 OH2 TIP3 388 9.202 10.028 -3.208 1.00 0.00 SOLV -ATOM 1181 H1 TIP3 388 9.752 10.699 -2.729 1.00 0.00 SOLV -ATOM 1182 H2 TIP3 388 9.861 9.670 -3.848 1.00 0.00 SOLV -ATOM 1183 OH2 TIP3 389 10.533 6.526 -2.676 1.00 0.00 SOLV -ATOM 1184 H1 TIP3 389 9.726 6.549 -3.225 1.00 0.00 SOLV -ATOM 1185 H2 TIP3 389 10.390 7.303 -2.101 1.00 0.00 SOLV -ATOM 1186 OH2 TIP3 390 10.408 11.828 -1.646 1.00 0.00 SOLV -ATOM 1187 H1 TIP3 390 9.908 11.776 -0.799 1.00 0.00 SOLV -ATOM 1188 H2 TIP3 390 10.532 12.792 -1.742 1.00 0.00 SOLV -ATOM 1189 OH2 TIP3 391 11.002 11.308 -6.874 1.00 0.00 SOLV -ATOM 1190 H1 TIP3 391 10.030 11.380 -6.853 1.00 0.00 SOLV -ATOM 1191 H2 TIP3 391 11.178 11.324 -7.841 1.00 0.00 SOLV -ATOM 1192 OH2 TIP3 392 8.858 11.461 0.594 1.00 0.00 SOLV -ATOM 1193 H1 TIP3 392 9.077 11.483 1.532 1.00 0.00 SOLV -ATOM 1194 H2 TIP3 392 8.360 10.625 0.530 1.00 0.00 SOLV -ATOM 1195 OH2 TIP3 393 12.379 9.227 -12.754 1.00 0.00 SOLV -ATOM 1196 H1 TIP3 393 11.872 8.950 -11.974 1.00 0.00 SOLV -ATOM 1197 H2 TIP3 393 11.776 9.859 -13.195 1.00 0.00 SOLV -ATOM 1198 OH2 TIP3 394 5.579 8.912 -5.947 1.00 0.00 SOLV -ATOM 1199 H1 TIP3 394 6.010 8.941 -5.068 1.00 0.00 SOLV -ATOM 1200 H2 TIP3 394 6.259 8.552 -6.529 1.00 0.00 SOLV -ATOM 1201 OH2 TIP3 395 6.033 9.913 -10.509 1.00 0.00 SOLV -ATOM 1202 H1 TIP3 395 6.743 10.411 -10.964 1.00 0.00 SOLV -ATOM 1203 H2 TIP3 395 5.414 10.635 -10.277 1.00 0.00 SOLV -ATOM 1204 OH2 TIP3 396 8.223 11.206 -6.817 1.00 0.00 SOLV -ATOM 1205 H1 TIP3 396 7.468 11.435 -7.390 1.00 0.00 SOLV -ATOM 1206 H2 TIP3 396 8.316 10.239 -6.972 1.00 0.00 SOLV -ATOM 1207 OH2 TIP3 397 11.729 11.128 -9.500 1.00 0.00 SOLV -ATOM 1208 H1 TIP3 397 12.640 11.458 -9.354 1.00 0.00 SOLV -ATOM 1209 H2 TIP3 397 11.460 11.585 -10.332 1.00 0.00 SOLV -ATOM 1210 OH2 TIP3 398 10.687 11.926 -11.845 1.00 0.00 SOLV -ATOM 1211 H1 TIP3 398 9.716 11.848 -11.809 1.00 0.00 SOLV -ATOM 1212 H2 TIP3 398 10.867 11.879 -12.795 1.00 0.00 SOLV -ATOM 1213 OH2 TIP3 399 8.931 8.544 -7.287 1.00 0.00 SOLV -ATOM 1214 H1 TIP3 399 8.641 7.628 -7.073 1.00 0.00 SOLV -ATOM 1215 H2 TIP3 399 9.223 8.430 -8.203 1.00 0.00 SOLV -ATOM 1216 OH2 TIP3 400 7.625 8.952 0.625 1.00 0.00 SOLV -ATOM 1217 H1 TIP3 400 6.712 9.286 0.509 1.00 0.00 SOLV -ATOM 1218 H2 TIP3 400 7.533 8.337 1.370 1.00 0.00 SOLV -ATOM 1219 OH2 TIP3 401 11.176 8.544 -10.372 1.00 0.00 SOLV -ATOM 1220 H1 TIP3 401 11.224 9.472 -10.049 1.00 0.00 SOLV -ATOM 1221 H2 TIP3 401 11.906 8.152 -9.847 1.00 0.00 SOLV -ATOM 1222 OH2 TIP3 402 7.852 11.741 -11.908 1.00 0.00 SOLV -ATOM 1223 H1 TIP3 402 7.441 12.589 -11.628 1.00 0.00 SOLV -ATOM 1224 H2 TIP3 402 7.805 11.826 -12.869 1.00 0.00 SOLV -ATOM 1225 OH2 TIP3 403 8.079 6.368 -3.949 1.00 0.00 SOLV -ATOM 1226 H1 TIP3 403 8.127 6.230 -4.918 1.00 0.00 SOLV -ATOM 1227 H2 TIP3 403 7.854 5.469 -3.634 1.00 0.00 SOLV -ATOM 1228 OH2 TIP3 404 11.344 13.112 1.757 1.00 0.00 SOLV -ATOM 1229 H1 TIP3 404 10.533 13.574 1.526 1.00 0.00 SOLV -ATOM 1230 H2 TIP3 404 11.976 13.578 1.166 1.00 0.00 SOLV -ATOM 1231 OH2 TIP3 405 11.181 10.441 2.388 1.00 0.00 SOLV -ATOM 1232 H1 TIP3 405 11.680 9.889 1.759 1.00 0.00 SOLV -ATOM 1233 H2 TIP3 405 11.439 11.344 2.099 1.00 0.00 SOLV -ATOM 1234 OH2 TIP3 406 12.372 8.861 0.167 1.00 0.00 SOLV -ATOM 1235 H1 TIP3 406 12.837 9.396 -0.493 1.00 0.00 SOLV -ATOM 1236 H2 TIP3 406 11.482 8.777 -0.238 1.00 0.00 SOLV -ATOM 1237 OH2 TIP3 407 9.753 11.245 4.545 1.00 0.00 SOLV -ATOM 1238 H1 TIP3 407 9.080 10.537 4.615 1.00 0.00 SOLV -ATOM 1239 H2 TIP3 407 10.253 10.941 3.755 1.00 0.00 SOLV -ATOM 1240 OH2 TIP3 408 13.068 6.133 0.712 1.00 0.00 SOLV -ATOM 1241 H1 TIP3 408 12.895 7.086 0.561 1.00 0.00 SOLV -ATOM 1242 H2 TIP3 408 12.270 5.738 0.303 1.00 0.00 SOLV -ATOM 1243 OH2 TIP3 409 7.997 9.059 4.521 1.00 0.00 SOLV -ATOM 1244 H1 TIP3 409 8.086 8.286 3.931 1.00 0.00 SOLV -ATOM 1245 H2 TIP3 409 8.214 8.652 5.387 1.00 0.00 SOLV -ATOM 1246 OH2 TIP3 410 12.719 5.640 3.454 1.00 0.00 SOLV -ATOM 1247 H1 TIP3 410 13.559 5.197 3.675 1.00 0.00 SOLV -ATOM 1248 H2 TIP3 410 12.834 5.794 2.495 1.00 0.00 SOLV -ATOM 1249 OH2 TIP3 411 5.901 10.248 3.119 1.00 0.00 SOLV -ATOM 1250 H1 TIP3 411 6.684 9.955 3.630 1.00 0.00 SOLV -ATOM 1251 H2 TIP3 411 5.350 9.435 3.164 1.00 0.00 SOLV -ATOM 1252 OH2 TIP3 412 6.789 8.721 -3.474 1.00 0.00 SOLV -ATOM 1253 H1 TIP3 412 7.182 7.825 -3.554 1.00 0.00 SOLV -ATOM 1254 H2 TIP3 412 7.595 9.247 -3.301 1.00 0.00 SOLV -ATOM 1255 OH2 TIP3 413 5.067 12.099 -2.725 1.00 0.00 SOLV -ATOM 1256 H1 TIP3 413 5.948 12.076 -3.142 1.00 0.00 SOLV -ATOM 1257 H2 TIP3 413 5.196 12.848 -2.093 1.00 0.00 SOLV -ATOM 1258 OH2 TIP3 414 5.724 7.806 -8.820 1.00 0.00 SOLV -ATOM 1259 H1 TIP3 414 4.767 7.916 -8.672 1.00 0.00 SOLV -ATOM 1260 H2 TIP3 414 5.925 8.601 -9.356 1.00 0.00 SOLV -ATOM 1261 OH2 TIP3 415 5.587 6.130 -0.424 1.00 0.00 SOLV -ATOM 1262 H1 TIP3 415 4.930 6.141 0.295 1.00 0.00 SOLV -ATOM 1263 H2 TIP3 415 5.300 6.913 -0.942 1.00 0.00 SOLV -ATOM 1264 OH2 TIP3 416 8.127 5.963 -6.679 1.00 0.00 SOLV -ATOM 1265 H1 TIP3 416 7.189 5.694 -6.807 1.00 0.00 SOLV -ATOM 1266 H2 TIP3 416 8.572 5.096 -6.796 1.00 0.00 SOLV -ATOM 1267 OH2 TIP3 417 6.760 5.900 -10.549 1.00 0.00 SOLV -ATOM 1268 H1 TIP3 417 7.464 6.476 -10.930 1.00 0.00 SOLV -ATOM 1269 H2 TIP3 417 6.374 6.512 -9.883 1.00 0.00 SOLV -ATOM 1270 OH2 TIP3 418 12.397 6.052 -6.354 1.00 0.00 SOLV -ATOM 1271 H1 TIP3 418 12.725 6.894 -6.701 1.00 0.00 SOLV -ATOM 1272 H2 TIP3 418 12.368 6.222 -5.407 1.00 0.00 SOLV -ATOM 1273 OH2 TIP3 419 8.812 7.333 -11.644 1.00 0.00 SOLV -ATOM 1274 H1 TIP3 419 9.064 7.084 -12.543 1.00 0.00 SOLV -ATOM 1275 H2 TIP3 419 9.612 7.770 -11.299 1.00 0.00 SOLV -ATOM 1276 OH2 TIP3 420 8.168 6.806 2.789 1.00 0.00 SOLV -ATOM 1277 H1 TIP3 420 7.630 6.078 3.171 1.00 0.00 SOLV -ATOM 1278 H2 TIP3 420 9.025 6.597 3.220 1.00 0.00 SOLV -ATOM 1279 OH2 TIP3 421 10.211 5.973 4.512 1.00 0.00 SOLV -ATOM 1280 H1 TIP3 421 11.113 5.948 4.119 1.00 0.00 SOLV -ATOM 1281 H2 TIP3 421 10.185 5.080 4.898 1.00 0.00 SOLV -ATOM 1282 OH2 TIP3 422 -1.086 -3.302 11.963 1.00 0.00 SOLV -ATOM 1283 H1 TIP3 422 -1.299 -2.354 11.808 1.00 0.00 SOLV -ATOM 1284 H2 TIP3 422 -1.811 -3.709 11.441 1.00 0.00 SOLV -ATOM 1285 OH2 TIP3 423 -13.118 -6.933 11.234 1.00 0.00 SOLV -ATOM 1286 H1 TIP3 423 -12.553 -6.196 11.583 1.00 0.00 SOLV -ATOM 1287 H2 TIP3 423 -13.919 -6.808 11.772 1.00 0.00 SOLV -ATOM 1288 OH2 TIP3 424 -11.961 -4.756 12.449 1.00 0.00 SOLV -ATOM 1289 H1 TIP3 424 -11.931 -4.583 13.410 1.00 0.00 SOLV -ATOM 1290 H2 TIP3 424 -12.411 -3.974 12.115 1.00 0.00 SOLV -ATOM 1291 OH2 TIP3 425 -0.077 -9.339 11.956 1.00 0.00 SOLV -ATOM 1292 H1 TIP3 425 -0.169 -9.453 12.913 1.00 0.00 SOLV -ATOM 1293 H2 TIP3 425 0.823 -8.995 11.898 1.00 0.00 SOLV -ATOM 1294 OH2 TIP3 426 -1.599 -0.828 10.916 1.00 0.00 SOLV -ATOM 1295 H1 TIP3 426 -1.835 -0.822 9.966 1.00 0.00 SOLV -ATOM 1296 H2 TIP3 426 -2.091 -0.039 11.224 1.00 0.00 SOLV -ATOM 1297 OH2 TIP3 427 -11.868 -0.736 9.677 1.00 0.00 SOLV -ATOM 1298 H1 TIP3 427 -12.043 -0.354 8.798 1.00 0.00 SOLV -ATOM 1299 H2 TIP3 427 -11.715 0.058 10.228 1.00 0.00 SOLV -ATOM 1300 OH2 TIP3 428 -0.103 2.703 11.903 1.00 0.00 SOLV -ATOM 1301 H1 TIP3 428 0.247 1.789 12.005 1.00 0.00 SOLV -ATOM 1302 H2 TIP3 428 0.469 3.177 12.534 1.00 0.00 SOLV -ATOM 1303 OH2 TIP3 429 0.764 0.131 12.064 1.00 0.00 SOLV -ATOM 1304 H1 TIP3 429 -0.009 -0.341 11.698 1.00 0.00 SOLV -ATOM 1305 H2 TIP3 429 0.919 -0.350 12.905 1.00 0.00 SOLV -ATOM 1306 OH2 TIP3 430 -2.770 -4.227 10.018 1.00 0.00 SOLV -ATOM 1307 H1 TIP3 430 -3.468 -3.586 9.759 1.00 0.00 SOLV -ATOM 1308 H2 TIP3 430 -2.183 -4.204 9.243 1.00 0.00 SOLV -ATOM 1309 OH2 TIP3 431 -2.784 -5.483 6.595 1.00 0.00 SOLV -ATOM 1310 H1 TIP3 431 -2.147 -5.262 7.300 1.00 0.00 SOLV -ATOM 1311 H2 TIP3 431 -2.231 -6.059 6.025 1.00 0.00 SOLV -ATOM 1312 OH2 TIP3 432 0.987 -4.059 10.340 1.00 0.00 SOLV -ATOM 1313 H1 TIP3 432 0.307 -3.762 10.984 1.00 0.00 SOLV -ATOM 1314 H2 TIP3 432 1.678 -4.403 10.929 1.00 0.00 SOLV -ATOM 1315 OH2 TIP3 433 -7.634 -3.964 12.226 1.00 0.00 SOLV -ATOM 1316 H1 TIP3 433 -7.987 -4.062 11.316 1.00 0.00 SOLV -ATOM 1317 H2 TIP3 433 -7.558 -4.899 12.481 1.00 0.00 SOLV -ATOM 1318 OH2 TIP3 434 -0.620 -4.710 8.188 1.00 0.00 SOLV -ATOM 1319 H1 TIP3 434 0.024 -4.361 8.844 1.00 0.00 SOLV -ATOM 1320 H2 TIP3 434 -0.123 -4.583 7.348 1.00 0.00 SOLV -ATOM 1321 OH2 TIP3 435 -2.640 1.652 11.569 1.00 0.00 SOLV -ATOM 1322 H1 TIP3 435 -1.807 2.167 11.616 1.00 0.00 SOLV -ATOM 1323 H2 TIP3 435 -3.071 2.014 10.775 1.00 0.00 SOLV -ATOM 1324 OH2 TIP3 436 3.597 -12.775 8.846 1.00 0.00 SOLV -ATOM 1325 H1 TIP3 436 2.651 -12.585 9.023 1.00 0.00 SOLV -ATOM 1326 H2 TIP3 436 3.780 -12.158 8.104 1.00 0.00 SOLV -ATOM 1327 OH2 TIP3 437 -8.589 -4.509 9.703 1.00 0.00 SOLV -ATOM 1328 H1 TIP3 437 -9.299 -3.909 9.379 1.00 0.00 SOLV -ATOM 1329 H2 TIP3 437 -8.977 -5.382 9.555 1.00 0.00 SOLV -ATOM 1330 OH2 TIP3 438 4.274 1.215 6.787 1.00 0.00 SOLV -ATOM 1331 H1 TIP3 438 4.482 2.176 6.825 1.00 0.00 SOLV -ATOM 1332 H2 TIP3 438 5.180 0.840 6.767 1.00 0.00 SOLV -ATOM 1333 OH2 TIP3 439 -3.172 4.445 10.107 1.00 0.00 SOLV -ATOM 1334 H1 TIP3 439 -3.692 4.484 9.293 1.00 0.00 SOLV -ATOM 1335 H2 TIP3 439 -3.576 5.154 10.636 1.00 0.00 SOLV -ATOM 1336 OH2 TIP3 440 -9.864 3.626 12.201 1.00 0.00 SOLV -ATOM 1337 H1 TIP3 440 -9.925 3.518 13.179 1.00 0.00 SOLV -ATOM 1338 H2 TIP3 440 -10.409 2.873 11.904 1.00 0.00 SOLV -ATOM 1339 OH2 TIP3 441 -0.381 4.215 6.934 1.00 0.00 SOLV -ATOM 1340 H1 TIP3 441 0.184 3.459 6.663 1.00 0.00 SOLV -ATOM 1341 H2 TIP3 441 -0.315 4.150 7.915 1.00 0.00 SOLV -ATOM 1342 OH2 TIP3 442 -0.527 4.053 9.622 1.00 0.00 SOLV -ATOM 1343 H1 TIP3 442 -1.484 4.183 9.815 1.00 0.00 SOLV -ATOM 1344 H2 TIP3 442 -0.276 3.520 10.411 1.00 0.00 SOLV -ATOM 1345 OH2 TIP3 443 0.716 -4.694 5.747 1.00 0.00 SOLV -ATOM 1346 H1 TIP3 443 0.530 -4.294 4.875 1.00 0.00 SOLV -ATOM 1347 H2 TIP3 443 1.617 -4.344 5.913 1.00 0.00 SOLV -ATOM 1348 OH2 TIP3 444 -3.694 -10.367 7.055 1.00 0.00 SOLV -ATOM 1349 H1 TIP3 444 -4.309 -10.520 7.802 1.00 0.00 SOLV -ATOM 1350 H2 TIP3 444 -4.084 -10.934 6.368 1.00 0.00 SOLV -ATOM 1351 OH2 TIP3 445 -7.666 -6.941 12.426 1.00 0.00 SOLV -ATOM 1352 H1 TIP3 445 -8.621 -7.147 12.433 1.00 0.00 SOLV -ATOM 1353 H2 TIP3 445 -7.471 -7.168 11.490 1.00 0.00 SOLV -ATOM 1354 OH2 TIP3 446 -2.709 -6.842 10.943 1.00 0.00 SOLV -ATOM 1355 H1 TIP3 446 -2.815 -5.902 10.690 1.00 0.00 SOLV -ATOM 1356 H2 TIP3 446 -1.927 -7.093 10.414 1.00 0.00 SOLV -ATOM 1357 OH2 TIP3 447 -6.614 -9.565 5.762 1.00 0.00 SOLV -ATOM 1358 H1 TIP3 447 -6.990 -9.769 6.643 1.00 0.00 SOLV -ATOM 1359 H2 TIP3 447 -7.256 -8.886 5.464 1.00 0.00 SOLV -ATOM 1360 OH2 TIP3 448 -12.733 -10.511 12.313 1.00 0.00 SOLV -ATOM 1361 H1 TIP3 448 -12.932 -9.592 12.520 1.00 0.00 SOLV -ATOM 1362 H2 TIP3 448 -11.793 -10.581 12.578 1.00 0.00 SOLV -ATOM 1363 OH2 TIP3 449 -11.984 -8.885 8.727 1.00 0.00 SOLV -ATOM 1364 H1 TIP3 449 -11.557 -8.602 7.891 1.00 0.00 SOLV -ATOM 1365 H2 TIP3 449 -12.530 -8.114 8.897 1.00 0.00 SOLV -ATOM 1366 OH2 TIP3 450 -10.244 -7.918 12.009 1.00 0.00 SOLV -ATOM 1367 H1 TIP3 450 -10.875 -7.830 11.274 1.00 0.00 SOLV -ATOM 1368 H2 TIP3 450 -9.980 -8.854 11.966 1.00 0.00 SOLV -ATOM 1369 OH2 TIP3 451 -7.328 -7.794 9.805 1.00 0.00 SOLV -ATOM 1370 H1 TIP3 451 -6.378 -7.974 9.959 1.00 0.00 SOLV -ATOM 1371 H2 TIP3 451 -7.334 -7.409 8.897 1.00 0.00 SOLV -ATOM 1372 OH2 TIP3 452 -7.493 -6.847 7.255 1.00 0.00 SOLV -ATOM 1373 H1 TIP3 452 -7.983 -7.080 6.441 1.00 0.00 SOLV -ATOM 1374 H2 TIP3 452 -6.768 -6.303 6.882 1.00 0.00 SOLV -ATOM 1375 OH2 TIP3 453 -9.513 -10.651 12.239 1.00 0.00 SOLV -ATOM 1376 H1 TIP3 453 -9.934 -11.453 11.850 1.00 0.00 SOLV -ATOM 1377 H2 TIP3 453 -8.609 -10.754 11.909 1.00 0.00 SOLV -ATOM 1378 OH2 TIP3 454 -4.681 -2.357 9.266 1.00 0.00 SOLV -ATOM 1379 H1 TIP3 454 -5.462 -2.633 8.739 1.00 0.00 SOLV -ATOM 1380 H2 TIP3 454 -5.120 -2.084 10.108 1.00 0.00 SOLV -ATOM 1381 OH2 TIP3 455 -1.189 -9.493 7.612 1.00 0.00 SOLV -ATOM 1382 H1 TIP3 455 -2.157 -9.595 7.441 1.00 0.00 SOLV -ATOM 1383 H2 TIP3 455 -1.125 -8.623 8.056 1.00 0.00 SOLV -ATOM 1384 OH2 TIP3 456 -0.503 -7.307 9.210 1.00 0.00 SOLV -ATOM 1385 H1 TIP3 456 0.386 -7.454 9.586 1.00 0.00 SOLV -ATOM 1386 H2 TIP3 456 -0.421 -6.412 8.830 1.00 0.00 SOLV -ATOM 1387 OH2 TIP3 457 -2.725 -0.707 8.350 1.00 0.00 SOLV -ATOM 1388 H1 TIP3 457 -3.122 0.188 8.462 1.00 0.00 SOLV -ATOM 1389 H2 TIP3 457 -3.475 -1.283 8.617 1.00 0.00 SOLV -ATOM 1390 OH2 TIP3 458 4.228 -6.865 8.765 1.00 0.00 SOLV -ATOM 1391 H1 TIP3 458 3.793 -7.057 7.897 1.00 0.00 SOLV -ATOM 1392 H2 TIP3 458 4.484 -5.933 8.585 1.00 0.00 SOLV -ATOM 1393 OH2 TIP3 459 3.133 1.539 9.381 1.00 0.00 SOLV -ATOM 1394 H1 TIP3 459 2.503 0.859 9.660 1.00 0.00 SOLV -ATOM 1395 H2 TIP3 459 3.398 1.236 8.495 1.00 0.00 SOLV -ATOM 1396 OH2 TIP3 460 -7.489 0.692 11.487 1.00 0.00 SOLV -ATOM 1397 H1 TIP3 460 -7.220 1.633 11.427 1.00 0.00 SOLV -ATOM 1398 H2 TIP3 460 -8.441 0.784 11.590 1.00 0.00 SOLV -ATOM 1399 OH2 TIP3 461 -11.943 -4.539 7.099 1.00 0.00 SOLV -ATOM 1400 H1 TIP3 461 -11.379 -3.958 7.660 1.00 0.00 SOLV -ATOM 1401 H2 TIP3 461 -12.828 -4.185 7.297 1.00 0.00 SOLV -ATOM 1402 OH2 TIP3 462 -6.095 -1.633 11.439 1.00 0.00 SOLV -ATOM 1403 H1 TIP3 462 -6.657 -0.830 11.482 1.00 0.00 SOLV -ATOM 1404 H2 TIP3 462 -6.646 -2.310 11.875 1.00 0.00 SOLV -ATOM 1405 OH2 TIP3 463 -7.295 3.440 11.217 1.00 0.00 SOLV -ATOM 1406 H1 TIP3 463 -8.212 3.619 11.515 1.00 0.00 SOLV -ATOM 1407 H2 TIP3 463 -6.820 4.191 11.641 1.00 0.00 SOLV -ATOM 1408 OH2 TIP3 464 0.724 -0.248 7.032 1.00 0.00 SOLV -ATOM 1409 H1 TIP3 464 0.883 -0.824 7.818 1.00 0.00 SOLV -ATOM 1410 H2 TIP3 464 -0.150 -0.559 6.709 1.00 0.00 SOLV -ATOM 1411 OH2 TIP3 465 4.827 3.887 7.000 1.00 0.00 SOLV -ATOM 1412 H1 TIP3 465 5.111 4.590 6.391 1.00 0.00 SOLV -ATOM 1413 H2 TIP3 465 4.151 4.368 7.529 1.00 0.00 SOLV -ATOM 1414 OH2 TIP3 466 1.715 -1.789 8.979 1.00 0.00 SOLV -ATOM 1415 H1 TIP3 466 1.388 -2.537 9.510 1.00 0.00 SOLV -ATOM 1416 H2 TIP3 466 2.678 -1.875 9.142 1.00 0.00 SOLV -ATOM 1417 OH2 TIP3 467 -5.535 0.677 5.605 1.00 0.00 SOLV -ATOM 1418 H1 TIP3 467 -5.452 -0.210 5.196 1.00 0.00 SOLV -ATOM 1419 H2 TIP3 467 -5.924 0.445 6.473 1.00 0.00 SOLV -ATOM 1420 OH2 TIP3 468 -6.814 0.318 8.048 1.00 0.00 SOLV -ATOM 1421 H1 TIP3 468 -6.456 -0.075 8.854 1.00 0.00 SOLV -ATOM 1422 H2 TIP3 468 -6.742 1.278 8.258 1.00 0.00 SOLV -ATOM 1423 OH2 TIP3 469 -10.435 -2.792 8.594 1.00 0.00 SOLV -ATOM 1424 H1 TIP3 469 -10.982 -2.204 9.162 1.00 0.00 SOLV -ATOM 1425 H2 TIP3 469 -9.945 -2.101 8.099 1.00 0.00 SOLV -ATOM 1426 OH2 TIP3 470 -1.203 -10.837 9.999 1.00 0.00 SOLV -ATOM 1427 H1 TIP3 470 -1.172 -10.342 9.153 1.00 0.00 SOLV -ATOM 1428 H2 TIP3 470 -0.857 -10.171 10.641 1.00 0.00 SOLV -ATOM 1429 OH2 TIP3 471 -3.773 1.786 8.732 1.00 0.00 SOLV -ATOM 1430 H1 TIP3 471 -4.703 2.087 8.789 1.00 0.00 SOLV -ATOM 1431 H2 TIP3 471 -3.394 2.518 8.210 1.00 0.00 SOLV -ATOM 1432 OH2 TIP3 472 -4.870 -8.519 10.913 1.00 0.00 SOLV -ATOM 1433 H1 TIP3 472 -4.085 -7.923 10.941 1.00 0.00 SOLV -ATOM 1434 H2 TIP3 472 -4.996 -8.735 11.852 1.00 0.00 SOLV -ATOM 1435 OH2 TIP3 473 -3.299 -11.718 11.510 1.00 0.00 SOLV -ATOM 1436 H1 TIP3 473 -3.105 -11.114 12.235 1.00 0.00 SOLV -ATOM 1437 H2 TIP3 473 -2.639 -11.438 10.838 1.00 0.00 SOLV -ATOM 1438 OH2 TIP3 474 -6.302 2.893 8.743 1.00 0.00 SOLV -ATOM 1439 H1 TIP3 474 -6.175 3.781 8.343 1.00 0.00 SOLV -ATOM 1440 H2 TIP3 474 -6.706 3.141 9.606 1.00 0.00 SOLV -ATOM 1441 OH2 TIP3 475 -7.833 -10.149 8.173 1.00 0.00 SOLV -ATOM 1442 H1 TIP3 475 -8.008 -9.395 8.765 1.00 0.00 SOLV -ATOM 1443 H2 TIP3 475 -6.983 -10.472 8.548 1.00 0.00 SOLV -ATOM 1444 OH2 TIP3 476 -9.269 -0.698 7.200 1.00 0.00 SOLV -ATOM 1445 H1 TIP3 476 -8.491 -0.217 7.554 1.00 0.00 SOLV -ATOM 1446 H2 TIP3 476 -8.835 -1.200 6.479 1.00 0.00 SOLV -ATOM 1447 OH2 TIP3 477 -11.517 -7.243 6.604 1.00 0.00 SOLV -ATOM 1448 H1 TIP3 477 -11.666 -6.300 6.803 1.00 0.00 SOLV -ATOM 1449 H2 TIP3 477 -11.850 -7.330 5.703 1.00 0.00 SOLV -ATOM 1450 OH2 TIP3 478 -11.619 1.677 11.132 1.00 0.00 SOLV -ATOM 1451 H1 TIP3 478 -12.442 1.684 11.654 1.00 0.00 SOLV -ATOM 1452 H2 TIP3 478 -11.788 2.362 10.453 1.00 0.00 SOLV -ATOM 1453 OH2 TIP3 479 -3.617 2.546 4.841 1.00 0.00 SOLV -ATOM 1454 H1 TIP3 479 -4.227 1.817 5.093 1.00 0.00 SOLV -ATOM 1455 H2 TIP3 479 -2.791 2.065 4.612 1.00 0.00 SOLV -ATOM 1456 OH2 TIP3 480 1.093 2.164 5.978 1.00 0.00 SOLV -ATOM 1457 H1 TIP3 480 0.936 1.318 6.462 1.00 0.00 SOLV -ATOM 1458 H2 TIP3 480 2.057 2.139 5.883 1.00 0.00 SOLV -ATOM 1459 OH2 TIP3 481 -7.929 -2.345 5.503 1.00 0.00 SOLV -ATOM 1460 H1 TIP3 481 -7.615 -2.782 6.322 1.00 0.00 SOLV -ATOM 1461 H2 TIP3 481 -7.064 -2.163 5.076 1.00 0.00 SOLV -ATOM 1462 OH2 TIP3 482 -1.632 -0.782 5.832 1.00 0.00 SOLV -ATOM 1463 H1 TIP3 482 -2.136 -0.797 6.674 1.00 0.00 SOLV -ATOM 1464 H2 TIP3 482 -1.876 -1.658 5.453 1.00 0.00 SOLV -ATOM 1465 OH2 TIP3 483 -6.822 -3.411 7.872 1.00 0.00 SOLV -ATOM 1466 H1 TIP3 483 -7.350 -3.898 8.539 1.00 0.00 SOLV -ATOM 1467 H2 TIP3 483 -6.359 -4.139 7.404 1.00 0.00 SOLV -ATOM 1468 OH2 TIP3 484 -5.496 -5.237 6.314 1.00 0.00 SOLV -ATOM 1469 H1 TIP3 484 -5.455 -4.952 5.377 1.00 0.00 SOLV -ATOM 1470 H2 TIP3 484 -4.538 -5.364 6.496 1.00 0.00 SOLV -ATOM 1471 OH2 TIP3 485 3.194 -3.515 5.782 1.00 0.00 SOLV -ATOM 1472 H1 TIP3 485 3.320 -3.637 4.821 1.00 0.00 SOLV -ATOM 1473 H2 TIP3 485 3.113 -2.533 5.807 1.00 0.00 SOLV -ATOM 1474 OH2 TIP3 486 -5.396 5.311 7.775 1.00 0.00 SOLV -ATOM 1475 H1 TIP3 486 -4.562 4.921 7.445 1.00 0.00 SOLV -ATOM 1476 H2 TIP3 486 -5.557 5.974 7.074 1.00 0.00 SOLV -ATOM 1477 OH2 TIP3 487 -11.981 -0.303 6.858 1.00 0.00 SOLV -ATOM 1478 H1 TIP3 487 -11.010 -0.252 6.988 1.00 0.00 SOLV -ATOM 1479 H2 TIP3 487 -12.015 -1.011 6.183 1.00 0.00 SOLV -ATOM 1480 OH2 TIP3 488 4.325 -2.317 9.583 1.00 0.00 SOLV -ATOM 1481 H1 TIP3 488 5.080 -1.704 9.696 1.00 0.00 SOLV -ATOM 1482 H2 TIP3 488 4.416 -2.912 10.364 1.00 0.00 SOLV -ATOM 1483 OH2 TIP3 489 4.493 -4.246 11.482 1.00 0.00 SOLV -ATOM 1484 H1 TIP3 489 3.813 -4.774 11.943 1.00 0.00 SOLV -ATOM 1485 H2 TIP3 489 5.285 -4.382 12.041 1.00 0.00 SOLV -ATOM 1486 OH2 TIP3 490 4.828 -4.355 7.830 1.00 0.00 SOLV -ATOM 1487 H1 TIP3 490 4.236 -4.129 7.078 1.00 0.00 SOLV -ATOM 1488 H2 TIP3 490 4.620 -3.614 8.441 1.00 0.00 SOLV -ATOM 1489 OH2 TIP3 491 3.154 -7.287 6.297 1.00 0.00 SOLV -ATOM 1490 H1 TIP3 491 2.967 -6.793 5.488 1.00 0.00 SOLV -ATOM 1491 H2 TIP3 491 2.829 -8.173 6.022 1.00 0.00 SOLV -ATOM 1492 OH2 TIP3 492 2.325 -5.707 12.434 1.00 0.00 SOLV -ATOM 1493 H1 TIP3 492 2.084 -6.425 11.806 1.00 0.00 SOLV -ATOM 1494 H2 TIP3 492 1.490 -5.504 12.888 1.00 0.00 SOLV -ATOM 1495 OH2 TIP3 493 2.221 -9.702 5.448 1.00 0.00 SOLV -ATOM 1496 H1 TIP3 493 2.808 -10.324 5.919 1.00 0.00 SOLV -ATOM 1497 H2 TIP3 493 1.378 -10.190 5.398 1.00 0.00 SOLV -ATOM 1498 OH2 TIP3 494 2.154 -7.669 10.450 1.00 0.00 SOLV -ATOM 1499 H1 TIP3 494 2.446 -8.603 10.552 1.00 0.00 SOLV -ATOM 1500 H2 TIP3 494 2.859 -7.338 9.855 1.00 0.00 SOLV -ATOM 1501 OH2 TIP3 495 2.848 -10.345 10.774 1.00 0.00 SOLV -ATOM 1502 H1 TIP3 495 3.150 -10.929 11.499 1.00 0.00 SOLV -ATOM 1503 H2 TIP3 495 2.216 -10.929 10.322 1.00 0.00 SOLV -ATOM 1504 OH2 TIP3 496 4.261 -11.021 6.879 1.00 0.00 SOLV -ATOM 1505 H1 TIP3 496 4.913 -11.449 6.285 1.00 0.00 SOLV -ATOM 1506 H2 TIP3 496 4.806 -10.317 7.288 1.00 0.00 SOLV -ATOM 1507 OH2 TIP3 497 -13.349 -11.090 9.449 1.00 0.00 SOLV -ATOM 1508 H1 TIP3 497 -13.187 -11.173 10.402 1.00 0.00 SOLV -ATOM 1509 H2 TIP3 497 -12.774 -10.320 9.230 1.00 0.00 SOLV -ATOM 1510 OH2 TIP3 498 2.293 4.061 12.866 1.00 0.00 SOLV -ATOM 1511 H1 TIP3 498 2.743 3.959 12.005 1.00 0.00 SOLV -ATOM 1512 H2 TIP3 498 2.395 5.015 13.017 1.00 0.00 SOLV -ATOM 1513 OH2 TIP3 499 4.078 -12.253 12.452 1.00 0.00 SOLV -ATOM 1514 H1 TIP3 499 4.631 -13.045 12.456 1.00 0.00 SOLV -ATOM 1515 H2 TIP3 499 4.748 -11.564 12.649 1.00 0.00 SOLV -ATOM 1516 OH2 TIP3 500 -10.667 -12.937 11.380 1.00 0.00 SOLV -ATOM 1517 H1 TIP3 500 -11.556 -13.287 11.195 1.00 0.00 SOLV -ATOM 1518 H2 TIP3 500 -10.169 -13.767 11.475 1.00 0.00 SOLV -ATOM 1519 OH2 TIP3 501 -12.100 -12.657 7.506 1.00 0.00 SOLV -ATOM 1520 H1 TIP3 501 -11.351 -12.054 7.342 1.00 0.00 SOLV -ATOM 1521 H2 TIP3 501 -12.605 -12.180 8.192 1.00 0.00 SOLV -ATOM 1522 OH2 TIP3 502 -6.033 -11.951 11.509 1.00 0.00 SOLV -ATOM 1523 H1 TIP3 502 -5.054 -11.946 11.557 1.00 0.00 SOLV -ATOM 1524 H2 TIP3 502 -6.235 -12.492 12.295 1.00 0.00 SOLV -ATOM 1525 OH2 TIP3 503 1.039 -12.315 9.665 1.00 0.00 SOLV -ATOM 1526 H1 TIP3 503 0.196 -11.826 9.759 1.00 0.00 SOLV -ATOM 1527 H2 TIP3 503 1.033 -12.872 10.482 1.00 0.00 SOLV -ATOM 1528 OH2 TIP3 504 -11.809 3.488 9.038 1.00 0.00 SOLV -ATOM 1529 H1 TIP3 504 -12.707 3.219 8.757 1.00 0.00 SOLV -ATOM 1530 H2 TIP3 504 -11.789 4.418 8.737 1.00 0.00 SOLV -ATOM 1531 OH2 TIP3 505 -9.820 -11.286 6.647 1.00 0.00 SOLV -ATOM 1532 H1 TIP3 505 -9.346 -12.008 6.202 1.00 0.00 SOLV -ATOM 1533 H2 TIP3 505 -9.137 -10.937 7.264 1.00 0.00 SOLV -ATOM 1534 OH2 TIP3 506 -5.399 -10.646 9.248 1.00 0.00 SOLV -ATOM 1535 H1 TIP3 506 -5.685 -11.259 9.964 1.00 0.00 SOLV -ATOM 1536 H2 TIP3 506 -5.082 -9.901 9.801 1.00 0.00 SOLV -ATOM 1537 OH2 TIP3 507 -3.113 3.989 7.103 1.00 0.00 SOLV -ATOM 1538 H1 TIP3 507 -2.159 4.196 7.004 1.00 0.00 SOLV -ATOM 1539 H2 TIP3 507 -3.299 3.568 6.234 1.00 0.00 SOLV -ATOM 1540 OH2 TIP3 508 3.806 3.891 10.548 1.00 0.00 SOLV -ATOM 1541 H1 TIP3 508 3.555 3.022 10.153 1.00 0.00 SOLV -ATOM 1542 H2 TIP3 508 3.631 4.483 9.788 1.00 0.00 SOLV -ATOM 1543 OH2 TIP3 509 -9.922 3.855 5.995 1.00 0.00 SOLV -ATOM 1544 H1 TIP3 509 -10.153 3.625 6.906 1.00 0.00 SOLV -ATOM 1545 H2 TIP3 509 -9.148 3.265 5.832 1.00 0.00 SOLV -ATOM 1546 OH2 TIP3 510 6.326 -7.042 10.970 1.00 0.00 SOLV -ATOM 1547 H1 TIP3 510 6.231 -6.187 11.418 1.00 0.00 SOLV -ATOM 1548 H2 TIP3 510 5.611 -7.006 10.316 1.00 0.00 SOLV -ATOM 1549 OH2 TIP3 511 6.843 -4.648 12.769 1.00 0.00 SOLV -ATOM 1550 H1 TIP3 511 6.974 -4.801 13.728 1.00 0.00 SOLV -ATOM 1551 H2 TIP3 511 7.590 -4.069 12.577 1.00 0.00 SOLV -ATOM 1552 OH2 TIP3 512 6.565 -0.637 9.404 1.00 0.00 SOLV -ATOM 1553 H1 TIP3 512 6.509 -0.268 8.500 1.00 0.00 SOLV -ATOM 1554 H2 TIP3 512 6.838 0.149 9.924 1.00 0.00 SOLV -ATOM 1555 OH2 TIP3 513 11.964 -4.239 11.659 1.00 0.00 SOLV -ATOM 1556 H1 TIP3 513 11.372 -4.177 10.881 1.00 0.00 SOLV -ATOM 1557 H2 TIP3 513 11.732 -5.130 11.977 1.00 0.00 SOLV -ATOM 1558 OH2 TIP3 514 10.111 -4.371 9.625 1.00 0.00 SOLV -ATOM 1559 H1 TIP3 514 9.509 -3.631 9.383 1.00 0.00 SOLV -ATOM 1560 H2 TIP3 514 9.507 -5.121 9.588 1.00 0.00 SOLV -ATOM 1561 OH2 TIP3 515 8.976 3.515 12.163 1.00 0.00 SOLV -ATOM 1562 H1 TIP3 515 8.859 3.449 13.138 1.00 0.00 SOLV -ATOM 1563 H2 TIP3 515 8.367 2.823 11.846 1.00 0.00 SOLV -ATOM 1564 OH2 TIP3 516 11.106 -6.917 11.880 1.00 0.00 SOLV -ATOM 1565 H1 TIP3 516 10.190 -7.166 12.112 1.00 0.00 SOLV -ATOM 1566 H2 TIP3 516 11.206 -7.347 11.009 1.00 0.00 SOLV -ATOM 1567 OH2 TIP3 517 12.639 -9.254 5.404 1.00 0.00 SOLV -ATOM 1568 H1 TIP3 517 12.409 -9.726 6.221 1.00 0.00 SOLV -ATOM 1569 H2 TIP3 517 11.810 -8.777 5.214 1.00 0.00 SOLV -ATOM 1570 OH2 TIP3 518 6.052 -10.460 12.905 1.00 0.00 SOLV -ATOM 1571 H1 TIP3 518 6.529 -9.678 13.209 1.00 0.00 SOLV -ATOM 1572 H2 TIP3 518 6.348 -10.553 11.979 1.00 0.00 SOLV -ATOM 1573 OH2 TIP3 519 5.751 -9.091 8.235 1.00 0.00 SOLV -ATOM 1574 H1 TIP3 519 6.523 -8.608 7.869 1.00 0.00 SOLV -ATOM 1575 H2 TIP3 519 5.182 -8.334 8.485 1.00 0.00 SOLV -ATOM 1576 OH2 TIP3 520 8.559 -7.906 12.386 1.00 0.00 SOLV -ATOM 1577 H1 TIP3 520 7.791 -7.698 11.803 1.00 0.00 SOLV -ATOM 1578 H2 TIP3 520 8.758 -8.842 12.163 1.00 0.00 SOLV -ATOM 1579 OH2 TIP3 521 11.940 -7.763 9.344 1.00 0.00 SOLV -ATOM 1580 H1 TIP3 521 12.717 -7.371 9.788 1.00 0.00 SOLV -ATOM 1581 H2 TIP3 521 11.759 -7.170 8.588 1.00 0.00 SOLV -ATOM 1582 OH2 TIP3 522 10.720 -6.544 7.090 1.00 0.00 SOLV -ATOM 1583 H1 TIP3 522 9.811 -6.801 7.304 1.00 0.00 SOLV -ATOM 1584 H2 TIP3 522 10.760 -6.898 6.175 1.00 0.00 SOLV -ATOM 1585 OH2 TIP3 523 9.457 -10.454 11.934 1.00 0.00 SOLV -ATOM 1586 H1 TIP3 523 9.010 -11.328 12.035 1.00 0.00 SOLV -ATOM 1587 H2 TIP3 523 10.078 -10.670 11.229 1.00 0.00 SOLV -ATOM 1588 OH2 TIP3 524 11.270 0.273 11.184 1.00 0.00 SOLV -ATOM 1589 H1 TIP3 524 11.827 0.858 11.736 1.00 0.00 SOLV -ATOM 1590 H2 TIP3 524 10.739 0.910 10.697 1.00 0.00 SOLV -ATOM 1591 OH2 TIP3 525 7.420 -4.757 7.055 1.00 0.00 SOLV -ATOM 1592 H1 TIP3 525 7.827 -4.030 7.570 1.00 0.00 SOLV -ATOM 1593 H2 TIP3 525 6.483 -4.656 7.341 1.00 0.00 SOLV -ATOM 1594 OH2 TIP3 526 12.532 -1.702 12.632 1.00 0.00 SOLV -ATOM 1595 H1 TIP3 526 12.022 -1.166 11.985 1.00 0.00 SOLV -ATOM 1596 H2 TIP3 526 12.461 -2.604 12.248 1.00 0.00 SOLV -ATOM 1597 OH2 TIP3 527 11.378 3.722 10.856 1.00 0.00 SOLV -ATOM 1598 H1 TIP3 527 10.506 3.677 11.304 1.00 0.00 SOLV -ATOM 1599 H2 TIP3 527 11.840 4.387 11.413 1.00 0.00 SOLV -ATOM 1600 OH2 TIP3 528 13.265 1.199 5.202 1.00 0.00 SOLV -ATOM 1601 H1 TIP3 528 12.824 0.457 4.768 1.00 0.00 SOLV -ATOM 1602 H2 TIP3 528 13.629 0.775 6.003 1.00 0.00 SOLV -ATOM 1603 OH2 TIP3 529 11.732 0.391 7.942 1.00 0.00 SOLV -ATOM 1604 H1 TIP3 529 12.237 -0.044 8.640 1.00 0.00 SOLV -ATOM 1605 H2 TIP3 529 12.025 1.322 8.050 1.00 0.00 SOLV -ATOM 1606 OH2 TIP3 530 8.325 -2.611 8.617 1.00 0.00 SOLV -ATOM 1607 H1 TIP3 530 7.662 -2.040 9.060 1.00 0.00 SOLV -ATOM 1608 H2 TIP3 530 8.778 -1.934 8.068 1.00 0.00 SOLV -ATOM 1609 OH2 TIP3 531 12.545 2.941 8.538 1.00 0.00 SOLV -ATOM 1610 H1 TIP3 531 12.409 3.740 7.983 1.00 0.00 SOLV -ATOM 1611 H2 TIP3 531 12.097 3.222 9.373 1.00 0.00 SOLV -ATOM 1612 OH2 TIP3 532 11.502 -10.189 7.904 1.00 0.00 SOLV -ATOM 1613 H1 TIP3 532 11.522 -9.356 8.413 1.00 0.00 SOLV -ATOM 1614 H2 TIP3 532 12.198 -10.691 8.379 1.00 0.00 SOLV -ATOM 1615 OH2 TIP3 533 9.440 -0.712 6.974 1.00 0.00 SOLV -ATOM 1616 H1 TIP3 533 10.217 -0.215 7.327 1.00 0.00 SOLV -ATOM 1617 H2 TIP3 533 9.901 -1.299 6.337 1.00 0.00 SOLV -ATOM 1618 OH2 TIP3 534 7.694 -7.502 7.008 1.00 0.00 SOLV -ATOM 1619 H1 TIP3 534 7.529 -6.538 6.943 1.00 0.00 SOLV -ATOM 1620 H2 TIP3 534 7.707 -7.795 6.084 1.00 0.00 SOLV -ATOM 1621 OH2 TIP3 535 7.082 1.745 10.867 1.00 0.00 SOLV -ATOM 1622 H1 TIP3 535 6.208 1.941 11.215 1.00 0.00 SOLV -ATOM 1623 H2 TIP3 535 7.140 2.403 10.134 1.00 0.00 SOLV -ATOM 1624 OH2 TIP3 536 10.782 -2.517 5.411 1.00 0.00 SOLV -ATOM 1625 H1 TIP3 536 11.177 -3.035 6.143 1.00 0.00 SOLV -ATOM 1626 H2 TIP3 536 11.484 -2.630 4.731 1.00 0.00 SOLV -ATOM 1627 OH2 TIP3 537 11.888 -4.074 7.452 1.00 0.00 SOLV -ATOM 1628 H1 TIP3 537 11.432 -3.981 8.310 1.00 0.00 SOLV -ATOM 1629 H2 TIP3 537 11.592 -4.977 7.213 1.00 0.00 SOLV -ATOM 1630 OH2 TIP3 538 12.717 5.253 7.092 1.00 0.00 SOLV -ATOM 1631 H1 TIP3 538 13.563 5.615 7.421 1.00 0.00 SOLV -ATOM 1632 H2 TIP3 538 12.790 5.386 6.141 1.00 0.00 SOLV -ATOM 1633 OH2 TIP3 539 6.800 0.017 6.662 1.00 0.00 SOLV -ATOM 1634 H1 TIP3 539 7.766 -0.113 6.788 1.00 0.00 SOLV -ATOM 1635 H2 TIP3 539 6.630 -0.679 5.986 1.00 0.00 SOLV -ATOM 1636 OH2 TIP3 540 5.689 4.727 12.366 1.00 0.00 SOLV -ATOM 1637 H1 TIP3 540 5.106 4.275 11.719 1.00 0.00 SOLV -ATOM 1638 H2 TIP3 540 5.433 4.324 13.224 1.00 0.00 SOLV -ATOM 1639 OH2 TIP3 541 5.817 -11.083 10.092 1.00 0.00 SOLV -ATOM 1640 H1 TIP3 541 4.863 -11.262 10.157 1.00 0.00 SOLV -ATOM 1641 H2 TIP3 541 5.813 -10.307 9.487 1.00 0.00 SOLV -ATOM 1642 OH2 TIP3 542 8.328 -12.904 12.102 1.00 0.00 SOLV -ATOM 1643 H1 TIP3 542 7.407 -13.077 11.847 1.00 0.00 SOLV -ATOM 1644 H2 TIP3 542 8.688 -13.805 12.019 1.00 0.00 SOLV -ATOM 1645 OH2 TIP3 543 7.269 -12.620 8.296 1.00 0.00 SOLV -ATOM 1646 H1 TIP3 543 7.896 -12.056 7.801 1.00 0.00 SOLV -ATOM 1647 H2 TIP3 543 6.822 -11.970 8.867 1.00 0.00 SOLV -ATOM 1648 OH2 TIP3 544 12.971 -12.814 12.855 1.00 0.00 SOLV -ATOM 1649 H1 TIP3 544 13.415 -11.968 12.631 1.00 0.00 SOLV -ATOM 1650 H2 TIP3 544 13.021 -12.823 13.816 1.00 0.00 SOLV -ATOM 1651 OH2 TIP3 545 6.912 3.512 8.828 1.00 0.00 SOLV -ATOM 1652 H1 TIP3 545 6.165 3.497 8.201 1.00 0.00 SOLV -ATOM 1653 H2 TIP3 545 7.106 4.475 8.817 1.00 0.00 SOLV -ATOM 1654 OH2 TIP3 546 9.151 -11.226 6.699 1.00 0.00 SOLV -ATOM 1655 H1 TIP3 546 9.495 -11.877 6.056 1.00 0.00 SOLV -ATOM 1656 H2 TIP3 546 9.975 -10.927 7.144 1.00 0.00 SOLV -ATOM 1657 OH2 TIP3 547 8.518 3.714 6.077 1.00 0.00 SOLV -ATOM 1658 H1 TIP3 547 8.440 3.676 7.041 1.00 0.00 SOLV -ATOM 1659 H2 TIP3 547 9.427 3.378 5.924 1.00 0.00 SOLV -ATOM 1660 OH2 TIP3 548 -12.789 12.169 11.394 1.00 0.00 SOLV -ATOM 1661 H1 TIP3 548 -13.392 12.759 11.892 1.00 0.00 SOLV -ATOM 1662 H2 TIP3 548 -13.062 11.285 11.717 1.00 0.00 SOLV -ATOM 1663 OH2 TIP3 549 0.118 9.506 11.884 1.00 0.00 SOLV -ATOM 1664 H1 TIP3 549 0.571 9.291 12.722 1.00 0.00 SOLV -ATOM 1665 H2 TIP3 549 0.770 10.081 11.454 1.00 0.00 SOLV -ATOM 1666 OH2 TIP3 550 -2.808 12.768 6.677 1.00 0.00 SOLV -ATOM 1667 H1 TIP3 550 -2.440 12.718 7.564 1.00 0.00 SOLV -ATOM 1668 H2 TIP3 550 -2.093 12.397 6.124 1.00 0.00 SOLV -ATOM 1669 OH2 TIP3 551 3.098 5.505 8.351 1.00 0.00 SOLV -ATOM 1670 H1 TIP3 551 2.205 5.741 8.682 1.00 0.00 SOLV -ATOM 1671 H2 TIP3 551 3.370 6.371 7.976 1.00 0.00 SOLV -ATOM 1672 OH2 TIP3 552 -3.639 8.677 6.906 1.00 0.00 SOLV -ATOM 1673 H1 TIP3 552 -4.246 8.671 7.673 1.00 0.00 SOLV -ATOM 1674 H2 TIP3 552 -4.091 8.020 6.342 1.00 0.00 SOLV -ATOM 1675 OH2 TIP3 553 -7.332 11.183 12.474 1.00 0.00 SOLV -ATOM 1676 H1 TIP3 553 -8.285 11.374 12.561 1.00 0.00 SOLV -ATOM 1677 H2 TIP3 553 -7.281 11.108 11.494 1.00 0.00 SOLV -ATOM 1678 OH2 TIP3 554 -2.597 12.283 10.622 1.00 0.00 SOLV -ATOM 1679 H1 TIP3 554 -2.590 13.200 10.935 1.00 0.00 SOLV -ATOM 1680 H2 TIP3 554 -1.714 12.171 10.224 1.00 0.00 SOLV -ATOM 1681 OH2 TIP3 555 -6.661 9.407 5.780 1.00 0.00 SOLV -ATOM 1682 H1 TIP3 555 -7.036 9.251 6.671 1.00 0.00 SOLV -ATOM 1683 H2 TIP3 555 -7.276 10.086 5.448 1.00 0.00 SOLV -ATOM 1684 OH2 TIP3 556 -12.750 9.514 12.291 1.00 0.00 SOLV -ATOM 1685 H1 TIP3 556 -13.439 9.256 12.941 1.00 0.00 SOLV -ATOM 1686 H2 TIP3 556 -11.969 9.575 12.851 1.00 0.00 SOLV -ATOM 1687 OH2 TIP3 557 -12.282 9.881 8.067 1.00 0.00 SOLV -ATOM 1688 H1 TIP3 557 -11.441 10.349 7.944 1.00 0.00 SOLV -ATOM 1689 H2 TIP3 557 -12.738 10.199 7.272 1.00 0.00 SOLV -ATOM 1690 OH2 TIP3 558 -10.149 11.371 12.099 1.00 0.00 SOLV -ATOM 1691 H1 TIP3 558 -10.995 11.457 11.616 1.00 0.00 SOLV -ATOM 1692 H2 TIP3 558 -9.995 10.401 12.043 1.00 0.00 SOLV -ATOM 1693 OH2 TIP3 559 -7.202 10.970 9.761 1.00 0.00 SOLV -ATOM 1694 H1 TIP3 559 -6.232 10.980 9.732 1.00 0.00 SOLV -ATOM 1695 H2 TIP3 559 -7.427 11.429 8.915 1.00 0.00 SOLV -ATOM 1696 OH2 TIP3 560 -7.634 11.896 7.262 1.00 0.00 SOLV -ATOM 1697 H1 TIP3 560 -8.208 11.749 6.492 1.00 0.00 SOLV -ATOM 1698 H2 TIP3 560 -6.847 12.318 6.845 1.00 0.00 SOLV -ATOM 1699 OH2 TIP3 561 -9.620 8.692 12.025 1.00 0.00 SOLV -ATOM 1700 H1 TIP3 561 -10.095 7.840 11.897 1.00 0.00 SOLV -ATOM 1701 H2 TIP3 561 -8.762 8.475 11.639 1.00 0.00 SOLV -ATOM 1702 OH2 TIP3 562 -1.171 9.311 7.902 1.00 0.00 SOLV -ATOM 1703 H1 TIP3 562 -2.074 9.257 7.513 1.00 0.00 SOLV -ATOM 1704 H2 TIP3 562 -1.063 10.261 8.086 1.00 0.00 SOLV -ATOM 1705 OH2 TIP3 563 -0.262 11.834 9.051 1.00 0.00 SOLV -ATOM 1706 H1 TIP3 563 0.433 11.272 9.442 1.00 0.00 SOLV -ATOM 1707 H2 TIP3 563 0.216 12.665 8.915 1.00 0.00 SOLV -ATOM 1708 OH2 TIP3 564 4.162 11.625 8.802 1.00 0.00 SOLV -ATOM 1709 H1 TIP3 564 3.827 11.457 7.883 1.00 0.00 SOLV -ATOM 1710 H2 TIP3 564 4.012 12.600 8.822 1.00 0.00 SOLV -ATOM 1711 OH2 TIP3 565 -1.400 7.918 10.243 1.00 0.00 SOLV -ATOM 1712 H1 TIP3 565 -1.342 8.406 9.394 1.00 0.00 SOLV -ATOM 1713 H2 TIP3 565 -0.943 8.536 10.860 1.00 0.00 SOLV -ATOM 1714 OH2 TIP3 566 -4.524 10.408 10.889 1.00 0.00 SOLV -ATOM 1715 H1 TIP3 566 -3.800 11.053 10.704 1.00 0.00 SOLV -ATOM 1716 H2 TIP3 566 -4.740 10.640 11.800 1.00 0.00 SOLV -ATOM 1717 OH2 TIP3 567 -3.852 7.071 11.171 1.00 0.00 SOLV -ATOM 1718 H1 TIP3 567 -3.998 7.923 11.607 1.00 0.00 SOLV -ATOM 1719 H2 TIP3 567 -2.922 7.187 10.865 1.00 0.00 SOLV -ATOM 1720 OH2 TIP3 568 -7.778 8.679 8.214 1.00 0.00 SOLV -ATOM 1721 H1 TIP3 568 -7.877 9.472 8.774 1.00 0.00 SOLV -ATOM 1722 H2 TIP3 568 -6.904 8.366 8.536 1.00 0.00 SOLV -ATOM 1723 OH2 TIP3 569 -11.312 11.940 6.507 1.00 0.00 SOLV -ATOM 1724 H1 TIP3 569 -11.564 12.780 6.952 1.00 0.00 SOLV -ATOM 1725 H2 TIP3 569 -11.755 12.050 5.665 1.00 0.00 SOLV -ATOM 1726 OH2 TIP3 570 -5.499 13.001 6.047 1.00 0.00 SOLV -ATOM 1727 H1 TIP3 570 -5.338 13.834 5.555 1.00 0.00 SOLV -ATOM 1728 H2 TIP3 570 -4.585 12.806 6.332 1.00 0.00 SOLV -ATOM 1729 OH2 TIP3 571 3.373 11.333 6.280 1.00 0.00 SOLV -ATOM 1730 H1 TIP3 571 3.898 11.768 5.577 1.00 0.00 SOLV -ATOM 1731 H2 TIP3 571 2.941 10.605 5.781 1.00 0.00 SOLV -ATOM 1732 OH2 TIP3 572 1.329 12.967 11.710 1.00 0.00 SOLV -ATOM 1733 H1 TIP3 572 1.642 12.103 11.384 1.00 0.00 SOLV -ATOM 1734 H2 TIP3 572 1.971 13.180 12.390 1.00 0.00 SOLV -ATOM 1735 OH2 TIP3 573 2.360 9.054 5.164 1.00 0.00 SOLV -ATOM 1736 H1 TIP3 573 2.754 8.513 5.876 1.00 0.00 SOLV -ATOM 1737 H2 TIP3 573 1.417 8.797 5.199 1.00 0.00 SOLV -ATOM 1738 OH2 TIP3 574 2.154 10.672 10.409 1.00 0.00 SOLV -ATOM 1739 H1 TIP3 574 2.412 9.720 10.405 1.00 0.00 SOLV -ATOM 1740 H2 TIP3 574 2.886 11.029 9.861 1.00 0.00 SOLV -ATOM 1741 OH2 TIP3 575 2.869 8.048 10.388 1.00 0.00 SOLV -ATOM 1742 H1 TIP3 575 3.033 7.510 11.194 1.00 0.00 SOLV -ATOM 1743 H2 TIP3 575 2.146 7.518 9.989 1.00 0.00 SOLV -ATOM 1744 OH2 TIP3 576 4.002 7.779 7.074 1.00 0.00 SOLV -ATOM 1745 H1 TIP3 576 4.520 7.224 6.456 1.00 0.00 SOLV -ATOM 1746 H2 TIP3 576 4.652 8.476 7.298 1.00 0.00 SOLV -ATOM 1747 OH2 TIP3 577 -13.014 8.010 9.863 1.00 0.00 SOLV -ATOM 1748 H1 TIP3 577 -12.896 8.438 10.733 1.00 0.00 SOLV -ATOM 1749 H2 TIP3 577 -12.755 8.746 9.268 1.00 0.00 SOLV -ATOM 1750 OH2 TIP3 578 3.690 6.613 12.525 1.00 0.00 SOLV -ATOM 1751 H1 TIP3 578 4.353 5.902 12.434 1.00 0.00 SOLV -ATOM 1752 H2 TIP3 578 4.284 7.336 12.792 1.00 0.00 SOLV -ATOM 1753 OH2 TIP3 579 -10.663 6.186 11.655 1.00 0.00 SOLV -ATOM 1754 H1 TIP3 579 -11.154 5.971 10.855 1.00 0.00 SOLV -ATOM 1755 H2 TIP3 579 -10.302 5.302 11.890 1.00 0.00 SOLV -ATOM 1756 OH2 TIP3 580 -11.906 6.138 8.184 1.00 0.00 SOLV -ATOM 1757 H1 TIP3 580 -11.205 6.649 7.721 1.00 0.00 SOLV -ATOM 1758 H2 TIP3 580 -12.282 6.814 8.789 1.00 0.00 SOLV -ATOM 1759 OH2 TIP3 581 -6.033 5.574 12.389 1.00 0.00 SOLV -ATOM 1760 H1 TIP3 581 -5.280 6.088 12.049 1.00 0.00 SOLV -ATOM 1761 H2 TIP3 581 -6.008 5.759 13.340 1.00 0.00 SOLV -ATOM 1762 OH2 TIP3 582 0.808 6.402 9.555 1.00 0.00 SOLV -ATOM 1763 H1 TIP3 582 0.020 6.945 9.763 1.00 0.00 SOLV -ATOM 1764 H2 TIP3 582 0.398 5.513 9.640 1.00 0.00 SOLV -ATOM 1765 OH2 TIP3 583 -9.809 7.438 6.788 1.00 0.00 SOLV -ATOM 1766 H1 TIP3 583 -9.289 6.891 6.169 1.00 0.00 SOLV -ATOM 1767 H2 TIP3 583 -9.101 7.834 7.346 1.00 0.00 SOLV -ATOM 1768 OH2 TIP3 584 -5.232 8.433 9.151 1.00 0.00 SOLV -ATOM 1769 H1 TIP3 584 -4.891 7.653 9.626 1.00 0.00 SOLV -ATOM 1770 H2 TIP3 584 -4.971 9.149 9.772 1.00 0.00 SOLV -ATOM 1771 OH2 TIP3 585 6.051 12.979 10.768 1.00 0.00 SOLV -ATOM 1772 H1 TIP3 585 6.134 13.767 10.200 1.00 0.00 SOLV -ATOM 1773 H2 TIP3 585 5.447 12.442 10.231 1.00 0.00 SOLV -ATOM 1774 OH2 TIP3 586 11.027 11.000 12.485 1.00 0.00 SOLV -ATOM 1775 H1 TIP3 586 10.087 11.159 12.277 1.00 0.00 SOLV -ATOM 1776 H2 TIP3 586 11.417 11.014 11.584 1.00 0.00 SOLV -ATOM 1777 OH2 TIP3 587 12.490 10.078 5.655 1.00 0.00 SOLV -ATOM 1778 H1 TIP3 587 12.253 9.396 6.313 1.00 0.00 SOLV -ATOM 1779 H2 TIP3 587 11.778 9.993 5.006 1.00 0.00 SOLV -ATOM 1780 OH2 TIP3 588 5.894 8.287 12.869 1.00 0.00 SOLV -ATOM 1781 H1 TIP3 588 6.831 8.266 13.116 1.00 0.00 SOLV -ATOM 1782 H2 TIP3 588 5.969 8.183 11.894 1.00 0.00 SOLV -ATOM 1783 OH2 TIP3 589 5.891 9.712 7.898 1.00 0.00 SOLV -ATOM 1784 H1 TIP3 589 6.582 10.293 7.519 1.00 0.00 SOLV -ATOM 1785 H2 TIP3 589 5.292 10.398 8.257 1.00 0.00 SOLV -ATOM 1786 OH2 TIP3 590 8.275 11.329 11.965 1.00 0.00 SOLV -ATOM 1787 H1 TIP3 590 7.530 11.570 11.387 1.00 0.00 SOLV -ATOM 1788 H2 TIP3 590 8.339 10.357 11.810 1.00 0.00 SOLV -ATOM 1789 OH2 TIP3 591 11.906 11.003 9.810 1.00 0.00 SOLV -ATOM 1790 H1 TIP3 591 12.803 11.364 9.709 1.00 0.00 SOLV -ATOM 1791 H2 TIP3 591 11.454 11.388 9.023 1.00 0.00 SOLV -ATOM 1792 OH2 TIP3 592 10.805 11.770 7.459 1.00 0.00 SOLV -ATOM 1793 H1 TIP3 592 9.895 11.935 7.174 1.00 0.00 SOLV -ATOM 1794 H2 TIP3 592 11.227 11.411 6.660 1.00 0.00 SOLV -ATOM 1795 OH2 TIP3 593 8.843 8.695 11.680 1.00 0.00 SOLV -ATOM 1796 H1 TIP3 593 8.529 7.764 11.731 1.00 0.00 SOLV -ATOM 1797 H2 TIP3 593 9.773 8.569 11.455 1.00 0.00 SOLV -ATOM 1798 OH2 TIP3 594 11.524 8.601 7.929 1.00 0.00 SOLV -ATOM 1799 H1 TIP3 594 11.524 9.352 8.548 1.00 0.00 SOLV -ATOM 1800 H2 TIP3 594 12.057 7.962 8.427 1.00 0.00 SOLV -ATOM 1801 OH2 TIP3 595 7.450 11.937 7.083 1.00 0.00 SOLV -ATOM 1802 H1 TIP3 595 7.408 12.758 7.622 1.00 0.00 SOLV -ATOM 1803 H2 TIP3 595 7.263 12.297 6.216 1.00 0.00 SOLV -ATOM 1804 OH2 TIP3 596 5.710 8.025 10.059 1.00 0.00 SOLV -ATOM 1805 H1 TIP3 596 4.737 7.950 10.027 1.00 0.00 SOLV -ATOM 1806 H2 TIP3 596 5.872 8.624 9.299 1.00 0.00 SOLV -ATOM 1807 OH2 TIP3 597 8.079 6.146 12.231 1.00 0.00 SOLV -ATOM 1808 H1 TIP3 597 7.174 5.770 12.203 1.00 0.00 SOLV -ATOM 1809 H2 TIP3 597 8.584 5.316 12.119 1.00 0.00 SOLV -ATOM 1810 OH2 TIP3 598 7.233 6.185 8.364 1.00 0.00 SOLV -ATOM 1811 H1 TIP3 598 7.831 6.735 7.824 1.00 0.00 SOLV -ATOM 1812 H2 TIP3 598 6.859 6.825 8.994 1.00 0.00 SOLV -ATOM 1813 OH2 TIP3 599 12.593 5.545 12.509 1.00 0.00 SOLV -ATOM 1814 H1 TIP3 599 13.328 6.144 12.330 1.00 0.00 SOLV -ATOM 1815 H2 TIP3 599 12.625 5.450 13.482 1.00 0.00 SOLV -ATOM 1816 OH2 TIP3 600 9.131 7.599 6.650 1.00 0.00 SOLV -ATOM 1817 H1 TIP3 600 9.551 6.963 6.041 1.00 0.00 SOLV -ATOM 1818 H2 TIP3 600 9.905 7.925 7.153 1.00 0.00 SOLV -TER 1819 TIP3 600 -END diff --git a/data/benz/waterbox/step4_equilibration.inp b/data/benz/waterbox/step4_equilibration.inp deleted file mode 100644 index c2d5f170..00000000 --- a/data/benz/waterbox/step4_equilibration.inp +++ /dev/null @@ -1,95 +0,0 @@ -* GENERATED BY CHARMM-GUI (http://www.charmm-gui.org) v3.2.2 on Apr, 13. 2021. JOBID=1830487955 -* INPUT FILE FOR EQUILIBRATION OF SOLVATED GLOBULAR PROTEIN -* - -DIMENS CHSIZE 5000000 MAXRES 3000000 - -! Read topology and parameter files -stream toppar.str - -! Read PSF -open read unit 10 card name step3_pbcsetup.psf -read psf unit 10 card - -!Read Coordinate -open read unit 10 card name step3_pbcsetup.crd -read coor unit 10 card - -! -! Setup PBC (Periodic Boundary Condition) -! - -stream step3_pbcsetup.str - -open read unit 10 card name crystal_image.str -CRYSTAL DEFINE @XTLtype @A @B @C @alpha @beta @gamma -CRYSTAL READ UNIT 10 CARD - - -!Image centering by residue -IMAGE BYRESID XCEN @xcen YCEN @ycen ZCEN @zcen sele resname TIP3 end - -! -! Nonbonded Options -! - -nbonds atom vatom vfswitch bycb - - ctonnb 10.0 ctofnb 12.0 cutnb 16.0 cutim 16.0 - - inbfrq -1 imgfrq -1 wmin 1.0 cdie eps 1.0 - - ewald pmew fftx @fftx ffty @ffty fftz @fftz kappa .34 spline order 6 -energy - -! -!use positional restraints for equilibration -![you can change the force constant and run longer equilibration (at least 100-200 ps)] -! - -define PROT sele none end -define CARB sele none end -define HETE sele ( segid HETA ) end - -define BB sele ( ( type C .or. type O .or. type N .or. type CA .or. - - type P .or. type O1P .or. type O2P .or. type O5' .or. - - type C5' .or. type C4' .or. type C3' .or. type O3' ) .and. PROT ) .or. - - ( ( type C+ .or. ( type O5 .and. .bonded. type C1 ) .or. ( type O6 .and. .bonded. type C2 ) ) .and. CARB ) .or. - - ( .not. hydrogen .and. HETE ) end -define SC sele .not. BB .and. .not. hydrogen .and. ( PROT .or. CARB ) end - -cons harm force 1.0 sele BB end -cons harm force 0.1 sele SC end - -mini SD nstep 50 nprint 5 -mini ABNR nstep 50 nprint 5 - -! -! NVT dynamics, -! you can change -! nstep : number of MD steps -! nprint : print-out frequency -! NOTE: -! The integration time step (timestep) is set to 1 fs only for equilibration -! to avoid any unstable dynamics and thus abnormal termination. -! However, it might be possible to increase it to 2 fs in most applications. -! - -set nstep = 125000 -set temp = 303.15 - -shake bonh param fast - -open write unit 12 card name step4_equilibration.rst - -DYNA VVER start timestep 0.001 nstep @nstep - - nprint 1000 iprfrq 1000 ntrfrq 1000 - - iunread -1 iunwri 12 iuncrd -1 iunvel -1 kunit -1 - - nsavc 0 nsavv 0 - - nose rstn tref @temp qref 50 ncyc 10 firstt @temp - -open write unit 10 card name step4_equilibration.pdb -write coor unit 10 pdb - -open write unit 10 card name step4_equilibration.crd -write coor unit 10 card -close unit 10 - -stop diff --git a/data/benz/waterbox/step5_production.inp b/data/benz/waterbox/step5_production.inp deleted file mode 100644 index 58ebbf38..00000000 --- a/data/benz/waterbox/step5_production.inp +++ /dev/null @@ -1,116 +0,0 @@ -* GENERATED BY CHARMM-GUI (http://www.charmm-gui.org) v3.2.2 on Apr, 13. 2021. JOBID=1830487955 -* INPUT FILE FOR NPT DYNAMICS OF SOLVATED GLOBULAR PROTEIN -* - -DIMENS CHSIZE 5000000 MAXRES 3000000 - -! Read topology and parameter files -stream toppar.str - - -! Please set cnt on the command line like this: $charmm cnt=$cnt -i step7_production.inp -o step7_production_${cnt}.out -if @?cnt .eq. 0 stop ! Error: missing value for cnt - -! Read PSF -open read unit 10 card name step3_pbcsetup.psf -read psf unit 10 card - -! Read Coordinate -open read unit 10 card name step3_pbcsetup.crd -read coor unit 10 card - -! -! Setup PBC (Periodic Boundary Condition) -! - -stream step3_pbcsetup.str - -! -! Previous box information -! - -calc pcnt = @cnt - 1 -if pcnt .gt. 0 then - bomlev -5 - open read unit 11 card name step5_@pcnt.rst - read coor dynr curr unit 11 - bomlev 0 - - calc A = ?XTLA - calc B = ?XTLB - calc C = ?XTLC -endif - -! -! Image Setup -! - -open read unit 10 card name crystal_image.str -CRYSTAL DEFINE @XTLtype @A @B @C @alpha @beta @gamma -CRYSTAL READ UNIT 10 CARD - - -!Image centering by residue -IMAGE BYRESID XCEN @xcen YCEN @ycen ZCEN @zcen sele resname TIP3 end - -! -! Nonbonded Options -! - -nbonds atom vatom vfswitch bycb - - ctonnb 10.0 ctofnb 12.0 cutnb 16.0 cutim 16.0 - - inbfrq -1 imgfrq -1 wmin 1.0 cdie eps 1.0 - - ewald pmew fftx @fftx ffty @ffty fftz @fftz kappa .34 spline order 6 -energy - -! -!use a restraint to place center of mass of the molecules near the origin -! - -MMFP -GEO rcm sphere - - Xref @xcen Yref @ycen Zref @zcen XDIR 1.0 YDIR 1.0 ZDIR 1.0 - - harmonic FORCE 1.0 select .not. ( hydrogen .or. resname TIP3 ) end -END - -! -! NPT dynamics: -! you can change -! nstep : number of MD steps -! nprint : print-out frequency -! nsavc : the trajectory saving frequency -! - -! estimate Pmass from SYSmass (total system mass) -! [there could be problems with exreme values, such as Pmass << SYSmass or Pmass >> SYSmass -scalar mass stat -calc Pmass = int ( ?stot / 50.0 ) - -set nstep = 500000 -set temp = 303.15 - -shake bonh param fast - -calc pcnt = @cnt - 1 -if pcnt .eq. 0 open read unit 11 card name step4_equilibration.rst -if pcnt .gt. 0 open read unit 11 card name step5_@pcnt.rst -open write unit 12 card name step5_@cnt.rst -open write unit 13 file name step5_@cnt.dcd - -DYNA CPT leap restart time 0.002 nstep @nstep - - nprint 1000 iprfrq 1000 ntrfrq 1000 - - iunread 11 iunwri 12 iuncrd 13 iunvel -1 kunit -1 - - nsavc 50000 nsavv 0 - - PCONSTANT pref 1.0 pmass @Pmass pgamma 20.0 - - HOOVER reft @temp tmass 2000.0 tbath @temp firstt @temp - -open write unit 10 card name step5_@cnt.pdb -write coor unit 10 pdb -close unit 10 - -open write unit 10 card name step5_@cnt.crd -write coor unit 10 card -close unit 10 - -stop - diff --git a/data/benz/waterbox/toppar/tip216.crd b/data/benz/waterbox/toppar/tip216.crd deleted file mode 100644 index 0b46201c..00000000 --- a/data/benz/waterbox/toppar/tip216.crd +++ /dev/null @@ -1,657 +0,0 @@ -* This is a box of 216 3-site water molecules in the experimental -* geometry. It was constructed from an equilibrated -* configuration of TIP4P (4-site water model of Jorgenson) -* waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. -* The box edgelength is 18.856 A. The minimum image periodic -* boundary energy for this configuration using the TIP4P -* potentials is -2150.6833 kcal/mol. -* - 648 - 1 1 TIP3 OH2 2.53067 0.59634 -2.47655 - 2 1 TIP3 H1 2.61978 1.54016 -2.60884 - 3 1 TIP3 H2 1.89243 0.32098 -3.13461 - 4 2 TIP3 OH2 1.46380 -0.14859 0.94227 - 5 2 TIP3 H1 1.42555 -0.79496 1.64723 - 6 2 TIP3 H2 1.14145 -0.61515 0.17114 - 7 3 TIP3 OH2 -6.16770 -0.53438 2.53526 - 8 3 TIP3 H1 -6.12649 -1.16005 3.25850 - 9 3 TIP3 H2 -5.46493 0.08948 2.71730 - 10 4 TIP3 OH2 5.16982 2.79045 -0.75622 - 11 4 TIP3 H1 4.72909 2.07005 -0.30566 - 12 4 TIP3 H2 5.15679 3.51117 -0.12645 - 13 5 TIP3 OH2 -5.24439 3.91551 1.07017 - 14 5 TIP3 H1 -5.61387 3.11356 0.70060 - 15 5 TIP3 H2 -4.30328 3.74700 1.11651 - 16 6 TIP3 OH2 -8.63434 -2.42423 -3.53695 - 17 6 TIP3 H1 -9.08200 -1.57836 -3.55530 - 18 6 TIP3 H2 -9.19522 -3.00381 -4.05244 - 19 7 TIP3 OH2 -7.92373 -0.26227 -1.41115 - 20 7 TIP3 H1 -7.71038 -1.03211 -0.88385 - 21 7 TIP3 H2 -7.18597 -0.17260 -2.01439 - 22 8 TIP3 OH2 2.28137 7.89462 -0.54418 - 23 8 TIP3 H1 2.90101 7.21809 -0.81726 - 24 8 TIP3 H2 2.07311 7.67670 0.36431 - 25 9 TIP3 OH2 -0.14676 2.28355 1.34837 - 26 9 TIP3 H1 0.15703 1.59769 0.75378 - 27 9 TIP3 H2 0.57464 2.40242 1.96617 - 28 10 TIP3 OH2 8.51622 -6.11492 2.20899 - 29 10 TIP3 H1 8.56544 -5.50480 2.94490 - 30 10 TIP3 H2 8.94173 -5.65383 1.48610 - 31 11 TIP3 OH2 2.99394 -3.32221 1.67585 - 32 11 TIP3 H1 3.13653 -4.26851 1.69601 - 33 11 TIP3 H2 2.88784 -3.11523 0.74734 - 34 12 TIP3 OH2 -3.85123 -5.22057 -1.05167 - 35 12 TIP3 H1 -3.80812 -4.36072 -1.47004 - 36 12 TIP3 H2 -4.30882 -5.77310 -1.68535 - 37 13 TIP3 OH2 3.87104 -5.09001 -2.65084 - 38 13 TIP3 H1 4.51747 -5.41869 -2.02608 - 39 13 TIP3 H2 4.38098 -4.57211 -3.27370 - 40 14 TIP3 OH2 -7.23108 -2.82399 -0.28953 - 41 14 TIP3 H1 -6.57742 -3.37382 0.14248 - 42 14 TIP3 H2 -7.20715 -3.09809 -1.20633 - 43 15 TIP3 OH2 -2.07463 -1.27386 -1.07438 - 44 15 TIP3 H1 -1.45853 -1.80032 -0.56498 - 45 15 TIP3 H2 -2.66075 -1.91399 -1.47802 - 46 16 TIP3 OH2 8.90768 -4.63700 4.44497 - 47 16 TIP3 H1 8.21914 -3.97893 4.34963 - 48 16 TIP3 H2 8.92314 -4.83421 5.38151 - 49 17 TIP3 OH2 -5.04104 -6.30273 3.02241 - 50 17 TIP3 H1 -5.25987 -5.77267 2.25601 - 51 17 TIP3 H2 -5.70895 -6.07618 3.66955 - 52 18 TIP3 OH2 2.32794 3.19738 -3.43368 - 53 18 TIP3 H1 2.03245 2.87461 -4.28499 - 54 18 TIP3 H2 2.00372 4.09705 -3.39242 - 55 19 TIP3 OH2 -2.47190 1.37284 3.30978 - 56 19 TIP3 H1 -3.21199 1.97099 3.41330 - 57 19 TIP3 H2 -1.75795 1.92680 2.99414 - 58 20 TIP3 OH2 5.63488 -5.79908 -0.67025 - 59 20 TIP3 H1 5.41968 -6.56474 -0.13765 - 60 20 TIP3 H2 6.29062 -5.32662 -0.15740 - 61 21 TIP3 OH2 -5.44731 -4.41055 0.97463 - 62 21 TIP3 H1 -4.83368 -3.77779 1.34787 - 63 21 TIP3 H2 -4.93524 -4.88305 0.31832 - 64 22 TIP3 OH2 -4.06447 3.33714 4.09693 - 65 22 TIP3 H1 -4.06971 4.21649 3.71886 - 66 22 TIP3 H2 -4.91806 3.25355 4.52192 - 67 23 TIP3 OH2 -7.94338 3.00793 -5.12114 - 68 23 TIP3 H1 -8.21529 3.23703 -6.00985 - 69 23 TIP3 H2 -7.89781 3.84581 -4.66061 - 70 24 TIP3 OH2 5.68159 4.62952 1.59171 - 71 24 TIP3 H1 4.73996 4.68791 1.75340 - 72 24 TIP3 H2 5.95820 5.53557 1.45468 - 73 25 TIP3 OH2 5.98229 -7.08395 3.00910 - 74 25 TIP3 H1 5.24621 -6.47324 2.97123 - 75 25 TIP3 H2 6.66569 -6.66905 2.48274 - 76 26 TIP3 OH2 -1.01457 -8.99722 0.47490 - 77 26 TIP3 H1 -1.13215 -9.94562 0.42073 - 78 26 TIP3 H2 -1.86956 -8.66461 0.74801 - 79 27 TIP3 OH2 3.93371 6.41087 -1.78313 - 80 27 TIP3 H1 4.35894 5.70366 -2.26817 - 81 27 TIP3 H2 4.25071 7.21214 -2.19991 - 82 28 TIP3 OH2 5.09336 4.31172 -3.27447 - 83 28 TIP3 H1 4.83584 3.62173 -3.88588 - 84 28 TIP3 H2 5.16444 3.86884 -2.42888 - 85 29 TIP3 OH2 6.77938 2.87839 5.20288 - 86 29 TIP3 H1 6.91901 2.28664 4.46358 - 87 29 TIP3 H2 6.94666 3.75098 4.84676 - 88 30 TIP3 OH2 1.25192 -0.15966 -5.02452 - 89 30 TIP3 H1 0.54047 0.37531 -5.37647 - 90 30 TIP3 H2 1.94288 -0.10445 -5.68463 - 91 31 TIP3 OH2 1.30584 -1.70223 -7.98602 - 92 31 TIP3 H1 2.00683 -1.67954 -7.33462 - 93 31 TIP3 H2 1.60813 -2.33026 -8.64209 - 94 32 TIP3 OH2 8.62131 -0.78181 3.26892 - 95 32 TIP3 H1 7.96872 -0.08725 3.35801 - 96 32 TIP3 H2 9.08634 -0.57172 2.45908 - 97 33 TIP3 OH2 4.65769 0.04967 -4.07293 - 98 33 TIP3 H1 3.92579 0.27804 -3.49987 - 99 33 TIP3 H2 5.10491 -0.66406 -3.61818 - 100 34 TIP3 OH2 4.55504 -1.77607 4.99477 - 101 34 TIP3 H1 4.63495 -1.01263 5.56662 - 102 34 TIP3 H2 3.95381 -1.49683 4.30428 - 103 35 TIP3 OH2 -3.69694 0.68029 -2.19043 - 104 35 TIP3 H1 -4.02742 0.30963 -3.00873 - 105 35 TIP3 H2 -3.10853 0.00969 -1.84360 - 106 36 TIP3 OH2 -2.33019 4.10835 0.49079 - 107 36 TIP3 H1 -2.42506 3.52966 -0.26575 - 108 36 TIP3 H2 -1.60083 3.73692 0.98707 - 109 37 TIP3 OH2 -3.33039 -0.55115 1.44307 - 110 37 TIP3 H1 -2.76514 -0.42973 0.68019 - 111 37 TIP3 H2 -3.01150 0.08635 2.08192 - 112 38 TIP3 OH2 2.97883 4.95204 2.17712 - 113 38 TIP3 H1 2.73849 5.61435 2.82504 - 114 38 TIP3 H2 2.78065 4.11756 2.60208 - 115 39 TIP3 OH2 -2.45032 3.84812 6.16026 - 116 39 TIP3 H1 -2.76157 4.63044 6.61558 - 117 39 TIP3 H2 -3.10030 3.69503 5.47446 - 118 40 TIP3 OH2 3.52864 -0.78804 -6.38781 - 119 40 TIP3 H1 4.10819 -0.63801 -5.64092 - 120 40 TIP3 H2 3.94264 -0.31730 -7.11117 - 121 41 TIP3 OH2 -5.53033 0.04623 5.38883 - 122 41 TIP3 H1 -5.46001 0.69691 6.08733 - 123 41 TIP3 H2 -6.42111 0.14898 5.05392 - 124 42 TIP3 OH2 1.25513 5.94881 -2.95250 - 125 42 TIP3 H1 1.72889 6.24444 -2.17508 - 126 42 TIP3 H2 0.69206 6.68697 -3.18554 - 127 43 TIP3 OH2 -4.21073 5.91962 6.92364 - 128 43 TIP3 H1 -4.20320 5.78359 5.97619 - 129 43 TIP3 H2 -5.12669 5.80243 7.17564 - 130 44 TIP3 OH2 7.22748 -9.03800 -6.57484 - 131 44 TIP3 H1 6.32755 -8.89910 -6.27978 - 132 44 TIP3 H2 7.47932 -8.20654 -6.97667 - 133 45 TIP3 OH2 -4.70667 -0.25028 -4.60115 - 134 45 TIP3 H1 -4.99854 0.51789 -5.09202 - 135 45 TIP3 H2 -5.38115 -0.90966 -4.76401 - 136 46 TIP3 OH2 8.41662 5.32824 -8.19845 - 137 46 TIP3 H1 8.48997 6.26726 -8.02792 - 138 46 TIP3 H2 9.32213 5.02310 -8.25472 - 139 47 TIP3 OH2 -8.61366 2.11264 4.21383 - 140 47 TIP3 H1 -9.11482 2.08458 3.39880 - 141 47 TIP3 H2 -8.60829 1.20696 4.52356 - 142 48 TIP3 OH2 -8.86339 4.89302 1.09785 - 143 48 TIP3 H1 -7.91733 4.74872 1.07880 - 144 48 TIP3 H2 -8.97576 5.67730 1.63497 - 145 49 TIP3 OH2 9.33446 5.55899 6.78022 - 146 49 TIP3 H1 9.28514 4.60380 6.74298 - 147 49 TIP3 H2 8.50769 5.82652 7.18160 - 148 50 TIP3 OH2 0.31286 5.13291 5.65636 - 149 50 TIP3 H1 0.40032 5.95937 6.13127 - 150 50 TIP3 H2 -0.55063 4.80329 5.90529 - 151 51 TIP3 OH2 0.72744 8.90528 -4.53758 - 152 51 TIP3 H1 0.65204 8.78400 -5.48406 - 153 51 TIP3 H2 0.76031 9.85455 -4.41912 - 154 52 TIP3 OH2 -5.61918 7.69398 -2.75668 - 155 52 TIP3 H1 -5.46714 7.34602 -1.87803 - 156 52 TIP3 H2 -6.47014 7.33771 -3.01196 - 157 53 TIP3 OH2 3.82904 8.05930 -7.53534 - 158 53 TIP3 H1 4.20388 7.31491 -8.00608 - 159 53 TIP3 H2 3.83341 7.78936 -6.61701 - 160 54 TIP3 OH2 3.49785 7.98501 -4.78612 - 161 54 TIP3 H1 2.56283 8.08520 -4.60742 - 162 54 TIP3 H2 3.77804 7.27561 -4.20780 - 163 55 TIP3 OH2 6.48644 -2.94776 7.26044 - 164 55 TIP3 H1 6.07912 -2.46720 6.53977 - 165 55 TIP3 H2 6.52701 -3.85316 6.95252 - 166 56 TIP3 OH2 -6.36461 3.43618 5.25711 - 167 56 TIP3 H1 -6.14848 3.07474 6.11669 - 168 56 TIP3 H2 -7.22014 3.06156 5.04746 - 169 57 TIP3 OH2 -3.74581 -8.09377 1.25253 - 170 57 TIP3 H1 -4.60744 -8.18095 0.84482 - 171 57 TIP3 H2 -3.76824 -7.23776 1.68029 - 172 58 TIP3 OH2 0.91697 -8.37173 4.62723 - 173 58 TIP3 H1 1.33728 -8.78702 5.38029 - 174 58 TIP3 H2 -0.01607 -8.55040 4.74443 - 175 59 TIP3 OH2 4.24346 -4.61621 5.48068 - 176 59 TIP3 H1 3.72941 -4.74199 6.27828 - 177 59 TIP3 H2 4.08793 -3.70390 5.23630 - 178 60 TIP3 OH2 5.00595 0.24479 -8.75802 - 179 60 TIP3 H1 5.04803 0.02218 -9.68802 - 180 60 TIP3 H2 5.85516 0.64350 -8.56803 - 181 61 TIP3 OH2 0.57870 -5.87939 -8.08769 - 182 61 TIP3 H1 0.32518 -5.86023 -7.16488 - 183 61 TIP3 H2 0.32191 -6.75085 -8.38907 - 184 62 TIP3 OH2 -3.65480 -3.12832 2.34755 - 185 62 TIP3 H1 -4.29659 -3.16859 3.05656 - 186 62 TIP3 H2 -3.61760 -2.20185 2.10985 - 187 63 TIP3 OH2 -3.65789 -2.90731 -2.74045 - 188 63 TIP3 H1 -4.55060 -3.24770 -2.79907 - 189 63 TIP3 H2 -3.20723 -3.28422 -3.49613 - 190 64 TIP3 OH2 1.87766 -2.49128 -3.92337 - 191 64 TIP3 H1 1.46869 -1.67642 -4.21489 - 192 64 TIP3 H2 2.59828 -2.63127 -4.53766 - 193 65 TIP3 OH2 0.97982 -2.31564 7.56470 - 194 65 TIP3 H1 0.41720 -3.02048 7.88548 - 195 65 TIP3 H2 1.80616 -2.43645 8.03246 - 196 66 TIP3 OH2 2.88243 -3.04524 -1.10940 - 197 66 TIP3 H1 2.68688 -2.43956 -1.82434 - 198 66 TIP3 H2 3.06369 -3.87872 -1.54377 - 199 67 TIP3 OH2 -5.90475 -2.80797 4.21475 - 200 67 TIP3 H1 -5.94281 -2.40781 5.08346 - 201 67 TIP3 H2 -6.39564 -3.62473 4.30504 - 202 68 TIP3 OH2 -2.53901 -5.43374 -8.98665 - 203 68 TIP3 H1 -2.96994 -5.87873 -8.25691 - 204 68 TIP3 H2 -3.25714 -5.06211 -9.49890 - 205 69 TIP3 OH2 -9.29667 -5.69179 -1.93478 - 206 69 TIP3 H1 -8.66590 -5.72058 -1.21539 - 207 69 TIP3 H2 -8.84724 -6.11692 -2.66519 - 208 70 TIP3 OH2 -8.02246 -4.94559 -6.51074 - 209 70 TIP3 H1 -7.54829 -4.35460 -7.09565 - 210 70 TIP3 H2 -8.73982 -4.41530 -6.16373 - 211 71 TIP3 OH2 2.14635 -1.40711 3.56184 - 212 71 TIP3 H1 2.46983 -2.03814 2.91889 - 213 71 TIP3 H2 1.70628 -1.94189 4.22258 - 214 72 TIP3 OH2 -1.07636 -5.47956 -1.65404 - 215 72 TIP3 H1 -1.98725 -5.42288 -1.36544 - 216 72 TIP3 H2 -0.57107 -5.54001 -0.84332 - 217 73 TIP3 OH2 -6.24802 -3.85093 -2.82728 - 218 73 TIP3 H1 -7.13722 -3.75138 -3.16732 - 219 73 TIP3 H2 -5.95153 -4.69263 -3.17349 - 220 74 TIP3 OH2 -2.59484 -3.85067 -5.17082 - 221 74 TIP3 H1 -1.66329 -3.72167 -4.99251 - 222 74 TIP3 H2 -2.80981 -3.18124 -5.82035 - 223 75 TIP3 OH2 3.32883 -6.24493 1.61014 - 224 75 TIP3 H1 2.65199 -6.11362 2.27411 - 225 75 TIP3 H2 2.84332 -6.39998 0.79991 - 226 76 TIP3 OH2 -3.92082 -2.65645 -7.60421 - 227 76 TIP3 H1 -4.46331 -3.03607 -8.29545 - 228 76 TIP3 H2 -3.08733 -2.46198 -8.03280 - 229 77 TIP3 OH2 6.61634 9.42661 7.88690 - 230 77 TIP3 H1 6.81621 9.85080 7.05243 - 231 77 TIP3 H2 7.27171 9.77043 8.49394 - 232 78 TIP3 OH2 -5.78568 1.90074 7.49495 - 233 78 TIP3 H1 -5.05344 2.15533 8.05640 - 234 78 TIP3 H2 -6.56581 2.10528 8.01049 - 235 79 TIP3 OH2 0.24361 -2.69226 0.23292 - 236 79 TIP3 H1 0.80795 -3.23860 -0.31412 - 237 79 TIP3 H2 0.09595 -3.21407 1.02168 - 238 80 TIP3 OH2 -4.75442 -6.55565 -3.34860 - 239 80 TIP3 H1 -5.07147 -7.45812 -3.38406 - 240 80 TIP3 H2 -3.97301 -6.55391 -3.90144 - 241 81 TIP3 OH2 -1.12980 -4.30365 2.64696 - 242 81 TIP3 H1 -1.96527 -3.84970 2.75720 - 243 81 TIP3 H2 -0.60574 -4.02780 3.39895 - 244 82 TIP3 OH2 -0.58554 1.90912 -5.66840 - 245 82 TIP3 H1 -1.33044 1.40165 -5.99061 - 246 82 TIP3 H2 -0.71982 1.95792 -4.72192 - 247 83 TIP3 OH2 6.56435 1.04194 3.11836 - 248 83 TIP3 H1 7.20623 1.49857 2.57458 - 249 83 TIP3 H2 5.73404 1.15518 2.65577 - 250 84 TIP3 OH2 3.31214 -5.27689 -7.46914 - 251 84 TIP3 H1 2.37356 -5.16533 -7.62026 - 252 84 TIP3 H2 3.60935 -4.42020 -7.16257 - 253 85 TIP3 OH2 0.93367 2.09345 5.56851 - 254 85 TIP3 H1 0.58828 1.71169 6.37547 - 255 85 TIP3 H2 0.73368 3.02681 5.63980 - 256 86 TIP3 OH2 4.03049 -3.40962 -5.80840 - 257 86 TIP3 H1 4.92239 -3.54712 -5.48928 - 258 86 TIP3 H2 4.08685 -2.61901 -6.34505 - 259 87 TIP3 OH2 -5.46071 1.20412 0.10139 - 260 87 TIP3 H1 -4.71599 1.20169 -0.49996 - 261 87 TIP3 H2 -5.38305 0.38050 0.58290 - 262 88 TIP3 OH2 1.53987 3.36755 -6.64294 - 263 88 TIP3 H1 1.24471 4.19434 -6.26146 - 264 88 TIP3 H2 0.83687 2.74824 -6.44680 - 265 89 TIP3 OH2 -8.45274 -0.33519 5.41624 - 266 89 TIP3 H1 -8.22988 -0.75323 6.24799 - 267 89 TIP3 H2 -9.05473 -0.94769 4.99352 - 268 90 TIP3 OH2 -1.43625 -0.81820 7.62921 - 269 90 TIP3 H1 -1.73217 -0.98390 6.73412 - 270 90 TIP3 H2 -0.50473 -1.03817 7.61860 - 271 91 TIP3 OH2 3.18403 4.55500 5.51901 - 272 91 TIP3 H1 2.28346 4.73826 5.25140 - 273 91 TIP3 H2 3.21814 4.81393 6.43989 - 274 92 TIP3 OH2 8.91536 -3.20021 -6.11373 - 275 92 TIP3 H1 8.36099 -3.59641 -6.78598 - 276 92 TIP3 H2 9.01572 -2.28969 -6.39140 - 277 93 TIP3 OH2 8.87856 2.59996 6.72342 - 278 93 TIP3 H1 8.02741 2.83834 6.35606 - 279 93 TIP3 H2 9.46890 2.58328 5.97013 - 280 94 TIP3 OH2 7.21053 5.58583 -5.64852 - 281 94 TIP3 H1 6.83764 4.76021 -5.33946 - 282 94 TIP3 H2 7.48788 5.40277 -6.54618 - 283 95 TIP3 OH2 4.37092 0.39378 1.37267 - 284 95 TIP3 H1 3.44261 0.16197 1.34560 - 285 95 TIP3 H2 4.82203 -0.38324 1.04255 - 286 96 TIP3 OH2 -3.08577 4.72194 -2.49446 - 287 96 TIP3 H1 -2.55855 5.49538 -2.69458 - 288 96 TIP3 H2 -3.96592 4.94686 -2.79606 - 289 97 TIP3 OH2 -7.33100 -0.41565 -7.90722 - 290 97 TIP3 H1 -6.71501 0.21107 -7.52774 - 291 97 TIP3 H2 -8.19274 -0.09967 -7.63557 - 292 98 TIP3 OH2 -1.65854 2.38493 -2.91803 - 293 98 TIP3 H1 -1.89954 3.31037 -2.87650 - 294 98 TIP3 H2 -2.39918 1.92606 -2.52164 - 295 99 TIP3 OH2 -1.14388 6.53429 3.39708 - 296 99 TIP3 H1 -0.78141 7.38885 3.16352 - 297 99 TIP3 H2 -0.61236 6.24245 4.13771 - 298 100 TIP3 OH2 -2.97546 7.40669 -3.37281 - 299 100 TIP3 H1 -3.92541 7.51243 -3.32148 - 300 100 TIP3 H2 -2.62365 8.22743 -3.02806 - 301 101 TIP3 OH2 2.40020 2.63336 3.09764 - 302 101 TIP3 H1 1.97433 2.40553 3.92404 - 303 101 TIP3 H2 2.98078 1.89454 2.91517 - 304 102 TIP3 OH2 4.60309 3.56241 -7.82846 - 305 102 TIP3 H1 4.95640 3.18239 -7.02411 - 306 102 TIP3 H2 3.65444 3.46889 -7.74153 - 307 103 TIP3 OH2 5.05862 7.18531 5.56712 - 308 103 TIP3 H1 4.45694 6.62960 5.07175 - 309 103 TIP3 H2 5.33999 7.85229 4.94086 - 310 104 TIP3 OH2 9.10653 8.04166 -7.62744 - 311 104 TIP3 H1 9.85032 8.62771 -7.76728 - 312 104 TIP3 H2 8.41234 8.61024 -7.29420 - 313 105 TIP3 OH2 -6.81879 -5.58192 4.97438 - 314 105 TIP3 H1 -7.71156 -5.24338 4.90678 - 315 105 TIP3 H2 -6.91751 -6.43731 5.39246 - 316 106 TIP3 OH2 5.46902 2.23461 -5.60167 - 317 106 TIP3 H1 5.19178 1.50654 -5.04556 - 318 106 TIP3 H2 6.39632 2.35381 -5.39641 - 319 107 TIP3 OH2 -7.16759 6.22252 3.40932 - 320 107 TIP3 H1 -6.95056 5.29076 3.37829 - 321 107 TIP3 H2 -6.92124 6.49702 4.29260 - 322 108 TIP3 OH2 -1.30613 4.67402 -9.38146 - 323 108 TIP3 H1 -1.06715 3.92583 -9.92857 - 324 108 TIP3 H2 -1.57500 4.28619 -8.54868 - 325 109 TIP3 OH2 -2.36907 4.24440 -6.92520 - 326 109 TIP3 H1 -2.22227 3.72438 -6.13511 - 327 109 TIP3 H2 -2.37190 5.15116 -6.61861 - 328 110 TIP3 OH2 -5.91596 1.49673 -6.41466 - 329 110 TIP3 H1 -6.60203 1.84898 -5.84769 - 330 110 TIP3 H2 -5.39317 2.25969 -6.66123 - 331 111 TIP3 OH2 1.91555 -5.84089 3.86424 - 332 111 TIP3 H1 2.61434 -5.76702 4.51421 - 333 111 TIP3 H2 1.53469 -6.70539 4.01853 - 334 112 TIP3 OH2 2.70004 -6.18872 -5.03853 - 335 112 TIP3 H1 2.91987 -5.71718 -5.84199 - 336 112 TIP3 H2 3.25844 -5.79446 -4.36847 - 337 113 TIP3 OH2 0.36865 5.94176 -6.17578 - 338 113 TIP3 H1 -0.44774 6.43873 -6.12335 - 339 113 TIP3 H2 0.89828 6.41711 -6.81590 - 340 114 TIP3 OH2 -0.09997 -4.46084 -4.20369 - 341 114 TIP3 H1 0.71229 -3.95652 -4.15752 - 342 114 TIP3 H2 -0.34467 -4.60587 -3.28973 - 343 115 TIP3 OH2 0.43567 -3.47457 4.98097 - 344 115 TIP3 H1 0.55470 -2.90103 5.73801 - 345 115 TIP3 H2 1.09113 -4.16263 5.09575 - 346 116 TIP3 OH2 0.78370 -7.37954 -3.26558 - 347 116 TIP3 H1 0.43705 -6.76248 -2.62115 - 348 116 TIP3 H2 1.44239 -6.87897 -3.74703 - 349 117 TIP3 OH2 -2.29304 6.98548 -6.19409 - 350 117 TIP3 H1 -2.13217 7.78523 -6.69483 - 351 117 TIP3 H2 -2.49026 7.29208 -5.30903 - 352 118 TIP3 OH2 -3.55860 -6.31660 -6.57833 - 353 118 TIP3 H1 -3.64212 -5.42829 -6.23169 - 354 118 TIP3 H2 -2.66857 -6.58193 -6.34665 - 355 119 TIP3 OH2 6.64025 -5.56754 5.81594 - 356 119 TIP3 H1 5.72383 -5.30537 5.72831 - 357 119 TIP3 H2 6.97575 -5.57064 4.91947 - 358 120 TIP3 OH2 5.24235 -1.81744 -0.08833 - 359 120 TIP3 H1 4.44479 -2.23242 -0.41683 - 360 120 TIP3 H2 5.68746 -2.50807 0.40272 - 361 121 TIP3 OH2 -5.30007 4.11062 -7.51788 - 362 121 TIP3 H1 -4.70792 4.81010 -7.24164 - 363 121 TIP3 H2 -4.84077 3.67757 -8.23742 - 364 122 TIP3 OH2 -6.98415 -3.22508 -8.40194 - 365 122 TIP3 H1 -7.02889 -2.28577 -8.22324 - 366 122 TIP3 H2 -7.87183 -3.46059 -8.67173 - 367 123 TIP3 OH2 6.32881 7.43881 1.53402 - 368 123 TIP3 H1 6.17324 8.11725 0.87695 - 369 123 TIP3 H2 7.26145 7.51074 1.73708 - 370 124 TIP3 OH2 -6.17595 -8.44342 0.27116 - 371 124 TIP3 H1 -6.40497 -8.38417 -0.65634 - 372 124 TIP3 H2 -6.61861 -9.23487 0.57757 - 373 125 TIP3 OH2 -7.24562 5.49729 -3.56826 - 374 125 TIP3 H1 -8.07776 5.96956 -3.54112 - 375 125 TIP3 H2 -6.69979 6.00705 -4.16695 - 376 126 TIP3 OH2 -7.95725 8.10966 7.76154 - 377 126 TIP3 H1 -7.41703 7.89306 8.52146 - 378 126 TIP3 H2 -8.43845 7.30426 7.57179 - 379 127 TIP3 OH2 -3.35991 7.02910 9.38196 - 380 127 TIP3 H1 -2.59219 6.57018 9.72288 - 381 127 TIP3 H2 -3.38129 6.80308 8.45208 - 382 128 TIP3 OH2 0.73205 6.53716 -9.24286 - 383 128 TIP3 H1 0.08815 5.90602 -8.92149 - 384 128 TIP3 H2 1.49388 6.00596 -9.47451 - 385 129 TIP3 OH2 3.21696 5.40921 8.11111 - 386 129 TIP3 H1 2.86591 4.55251 8.35415 - 387 129 TIP3 H2 3.94328 5.55188 8.71801 - 388 130 TIP3 OH2 5.33634 6.35415 -9.00906 - 389 130 TIP3 H1 5.61938 5.55967 -8.55637 - 390 130 TIP3 H2 6.07613 6.58725 -9.56995 - 391 131 TIP3 OH2 -8.05030 1.92007 8.71597 - 392 131 TIP3 H1 -7.90625 1.01814 8.42964 - 393 131 TIP3 H2 -8.82256 2.20628 8.22820 - 394 132 TIP3 OH2 -3.70893 2.26364 -9.15157 - 395 132 TIP3 H1 -3.64452 1.46960 -8.62093 - 396 132 TIP3 H2 -3.05601 2.14492 -9.84137 - 397 133 TIP3 OH2 -1.39469 1.88988 8.14861 - 398 133 TIP3 H1 -1.72331 2.16069 7.29135 - 399 133 TIP3 H2 -1.24287 0.94886 8.06111 - 400 134 TIP3 OH2 1.64341 3.31081 -9.41577 - 401 134 TIP3 H1 1.37482 3.49102 -8.51488 - 402 134 TIP3 H2 1.43697 2.38543 -9.54719 - 403 135 TIP3 OH2 4.33983 1.80561 5.53184 - 404 135 TIP3 H1 5.08531 2.39398 5.41224 - 405 135 TIP3 H2 3.58251 2.38758 5.59515 - 406 136 TIP3 OH2 -7.21765 -0.87960 8.13590 - 407 136 TIP3 H1 -6.80953 -1.73694 8.01496 - 408 136 TIP3 H2 -7.47789 -0.86547 9.05693 - 409 137 TIP3 OH2 -2.55955 0.23626 -6.84577 - 410 137 TIP3 H1 -3.01935 -0.24791 -6.15992 - 411 137 TIP3 H2 -2.30468 -0.43220 -7.48172 - 412 138 TIP3 OH2 -3.27062 -1.87103 5.51019 - 413 138 TIP3 H1 -3.88901 -1.19637 5.79066 - 414 138 TIP3 H2 -2.92650 -1.54964 4.67681 - 415 139 TIP3 OH2 -1.48851 -1.52056 -8.58345 - 416 139 TIP3 H1 -1.66901 -1.67544 -9.51062 - 417 139 TIP3 H2 -0.53846 -1.41269 -8.53866 - 418 140 TIP3 OH2 1.74920 0.60050 8.78767 - 419 140 TIP3 H1 2.70232 0.68441 8.76027 - 420 140 TIP3 H2 1.58866 -0.11132 9.40716 - 421 141 TIP3 OH2 7.90132 0.83386 -9.13764 - 422 141 TIP3 H1 7.62780 0.40941 -9.95081 - 423 141 TIP3 H2 7.94073 1.76531 -9.35460 - 424 142 TIP3 OH2 -2.93125 -4.51595 6.59250 - 425 142 TIP3 H1 -2.78116 -5.24482 5.99047 - 426 142 TIP3 H2 -2.92901 -3.73878 6.03372 - 427 143 TIP3 OH2 -2.51868 -6.14637 4.08524 - 428 143 TIP3 H1 -1.98293 -5.69470 3.43317 - 429 143 TIP3 H2 -3.37072 -6.25439 3.66265 - 430 144 TIP3 OH2 -0.93684 -0.70675 4.32476 - 431 144 TIP3 H1 -0.18636 -0.86300 3.75154 - 432 144 TIP3 H2 -1.27601 0.14491 4.04931 - 433 145 TIP3 OH2 3.47878 -2.89157 9.35329 - 434 145 TIP3 H1 3.67091 -3.82263 9.24174 - 435 145 TIP3 H2 4.33641 -2.46662 9.34283 - 436 146 TIP3 OH2 4.79550 -0.10305 7.43056 - 437 146 TIP3 H1 4.51400 0.60641 6.85294 - 438 146 TIP3 H2 5.73793 -0.17575 7.27968 - 439 147 TIP3 OH2 -4.45262 -3.31760 8.50406 - 440 147 TIP3 H1 -5.21972 -3.85012 8.29382 - 441 147 TIP3 H2 -3.77372 -3.62756 7.90469 - 442 148 TIP3 OH2 -1.71313 -8.68980 4.51660 - 443 148 TIP3 H1 -1.81117 -7.74348 4.41122 - 444 148 TIP3 H2 -2.45551 -9.06242 4.04095 - 445 149 TIP3 OH2 -0.44908 -4.36826 8.08044 - 446 149 TIP3 H1 -0.68454 -4.58759 8.98193 - 447 149 TIP3 H2 -1.23239 -4.57514 7.57069 - 448 150 TIP3 OH2 2.26658 -5.24091 7.15579 - 449 150 TIP3 H1 1.31912 -5.20894 7.28812 - 450 150 TIP3 H2 2.57925 -5.86620 7.80961 - 451 151 TIP3 OH2 3.90073 -6.60680 9.16098 - 452 151 TIP3 H1 3.80391 -7.55907 9.15517 - 453 151 TIP3 H2 3.57904 -6.33812 10.02153 - 454 152 TIP3 OH2 -6.27234 -5.39722 8.20853 - 455 152 TIP3 H1 -6.06060 -6.10361 7.59828 - 456 152 TIP3 H2 -6.38359 -5.83462 9.05265 - 457 153 TIP3 OH2 -1.49132 -9.39606 7.18788 - 458 153 TIP3 H1 -0.77948 -10.03584 7.17379 - 459 153 TIP3 H2 -1.59228 -9.12923 6.27419 - 460 154 TIP3 OH2 -1.13757 -7.71322 9.24151 - 461 154 TIP3 H1 -1.26935 -8.18884 8.42136 - 462 154 TIP3 H2 -1.73683 -6.96886 9.18622 - 463 155 TIP3 OH2 -1.59134 9.16981 -7.58209 - 464 155 TIP3 H1 -0.65827 9.32768 -7.43825 - 465 155 TIP3 H2 -1.85546 9.84511 -8.20694 - 466 156 TIP3 OH2 -8.02285 3.80619 -8.09928 - 467 156 TIP3 H1 -7.10893 3.88508 -7.82589 - 468 156 TIP3 H2 -8.01554 3.11915 -8.76572 - 469 157 TIP3 OH2 -9.37379 9.19904 -3.02189 - 470 157 TIP3 H1 -10.02108 8.73721 -3.55477 - 471 157 TIP3 H2 -9.01933 8.52737 -2.43927 - 472 158 TIP3 OH2 -8.50387 7.27974 -1.21727 - 473 158 TIP3 H1 -8.83819 6.39947 -1.04525 - 474 158 TIP3 H2 -8.28163 7.62524 -0.35271 - 475 159 TIP3 OH2 9.04461 8.08938 1.76321 - 476 159 TIP3 H1 9.02328 8.27422 2.70215 - 477 159 TIP3 H2 9.73523 8.65778 1.42235 - 478 160 TIP3 OH2 8.60790 7.65649 4.68512 - 479 160 TIP3 H1 8.12077 6.92090 4.31386 - 480 160 TIP3 H2 9.15717 7.26288 5.36306 - 481 161 TIP3 OH2 7.05863 3.44630 9.32315 - 482 161 TIP3 H1 6.19274 3.34127 9.71738 - 483 161 TIP3 H2 7.43522 4.20463 9.76962 - 484 162 TIP3 OH2 8.35960 1.70267 -5.16260 - 485 162 TIP3 H1 9.20974 2.12376 -5.03544 - 486 162 TIP3 H2 8.36511 0.96268 -4.55546 - 487 163 TIP3 OH2 8.75416 -0.24359 -3.33903 - 488 163 TIP3 H1 8.02762 -0.72333 -2.94127 - 489 163 TIP3 H2 9.33549 -0.03812 -2.60687 - 490 164 TIP3 OH2 8.51328 2.54116 1.60873 - 491 164 TIP3 H1 9.34670 2.16316 1.32809 - 492 164 TIP3 H2 8.62531 3.48428 1.48964 - 493 165 TIP3 OH2 6.99951 5.41891 3.91557 - 494 165 TIP3 H1 6.35204 5.74406 4.54109 - 495 165 TIP3 H2 6.48191 4.97868 3.24140 - 496 166 TIP3 OH2 9.02247 -0.34274 -6.94790 - 497 166 TIP3 H1 8.50058 0.01367 -7.66681 - 498 166 TIP3 H2 8.98939 0.33204 -6.26981 - 499 167 TIP3 OH2 7.37137 -3.10318 -8.39719 - 500 167 TIP3 H1 7.46781 -2.43648 -9.07722 - 501 167 TIP3 H2 7.23133 -3.91855 -8.87864 - 502 168 TIP3 OH2 6.54084 -1.72294 -2.77616 - 503 168 TIP3 H1 6.39072 -2.66808 -2.79638 - 504 168 TIP3 H2 6.18729 -1.44180 -1.93225 - 505 169 TIP3 OH2 -8.42392 0.35528 1.23422 - 506 169 TIP3 H1 -8.23963 0.27345 0.29851 - 507 169 TIP3 H2 -7.57463 0.23098 1.65786 - 508 170 TIP3 OH2 7.39713 0.24739 6.86267 - 509 170 TIP3 H1 7.97986 -0.48738 7.05439 - 510 170 TIP3 H2 7.96106 1.01942 6.90925 - 511 171 TIP3 OH2 8.89384 -1.85003 7.54721 - 512 171 TIP3 H1 8.03051 -2.22882 7.38168 - 513 171 TIP3 H2 9.49821 -2.58855 7.47279 - 514 172 TIP3 OH2 6.61875 -5.69520 -9.27964 - 515 172 TIP3 H1 7.22933 -6.06652 -8.64282 - 516 172 TIP3 H2 5.78190 -6.11651 -9.08364 - 517 173 TIP3 OH2 6.25132 -4.14036 -4.31365 - 518 173 TIP3 H1 6.53103 -5.04732 -4.18948 - 519 173 TIP3 H2 7.01049 -3.70621 -4.70273 - 520 174 TIP3 OH2 6.86315 -3.55862 1.12224 - 521 174 TIP3 H1 7.79595 -3.34663 1.08784 - 522 174 TIP3 H2 6.62790 -3.45741 2.04454 - 523 175 TIP3 OH2 6.89234 -2.82209 3.89818 - 524 175 TIP3 H1 6.04947 -2.55405 4.26416 - 525 175 TIP3 H2 7.33477 -1.99990 3.68729 - 526 176 TIP3 OH2 -8.82644 -4.37422 7.37510 - 527 176 TIP3 H1 -7.90695 -4.49639 7.61141 - 528 176 TIP3 H2 -9.27599 -5.12425 7.76445 - 529 177 TIP3 OH2 9.17550 -8.84207 9.25168 - 530 177 TIP3 H1 9.52520 -9.49572 8.64615 - 531 177 TIP3 H2 9.32245 -8.00466 8.81194 - 532 178 TIP3 OH2 6.86480 -6.87743 -4.26545 - 533 178 TIP3 H1 7.04730 -7.32628 -3.43995 - 534 178 TIP3 H2 6.26509 -7.46199 -4.72899 - 535 179 TIP3 OH2 -7.60519 -6.06206 0.26639 - 536 179 TIP3 H1 -7.16003 -6.85381 0.56836 - 537 179 TIP3 H2 -7.13889 -5.34554 0.69695 - 538 180 TIP3 OH2 -9.30116 -3.06276 1.33541 - 539 180 TIP3 H1 -8.80918 -3.28371 0.54461 - 540 180 TIP3 H2 -8.93907 -2.22242 1.61636 - 541 181 TIP3 OH2 8.69522 -6.73261 7.60081 - 542 181 TIP3 H1 7.77779 -6.46190 7.56516 - 543 181 TIP3 H2 8.81816 -7.26777 6.81678 - 544 182 TIP3 OH2 8.73142 -6.80962 -7.73742 - 545 182 TIP3 H1 9.14368 -7.53105 -8.21262 - 546 182 TIP3 H2 9.41307 -6.14016 -7.67899 - 547 183 TIP3 OH2 -8.98751 -6.80485 -4.61035 - 548 183 TIP3 H1 -9.91267 -6.59619 -4.73980 - 549 183 TIP3 H2 -8.53352 -6.32077 -5.30012 - 550 184 TIP3 OH2 5.78321 8.17932 -2.66461 - 551 184 TIP3 H1 6.43550 7.83153 -3.27270 - 552 184 TIP3 H2 6.29359 8.66764 -2.01864 - 553 185 TIP3 OH2 -9.02397 -8.06695 3.73390 - 554 185 TIP3 H1 -9.68892 -8.31292 4.37699 - 555 185 TIP3 H2 -9.46684 -7.44491 3.15670 - 556 186 TIP3 OH2 -6.83204 5.10846 7.87848 - 557 186 TIP3 H1 -7.65279 5.28311 7.41795 - 558 186 TIP3 H2 -7.08426 5.03493 8.79892 - 559 187 TIP3 OH2 -3.87775 6.08258 4.13688 - 560 187 TIP3 H1 -4.30264 6.89243 3.85434 - 561 187 TIP3 H2 -2.97347 6.16799 3.83486 - 562 188 TIP3 OH2 0.43339 7.48158 7.09625 - 563 188 TIP3 H1 0.61814 7.14819 7.97428 - 564 188 TIP3 H2 1.27984 7.79144 6.77417 - 565 189 TIP3 OH2 2.77843 8.76747 6.34039 - 566 189 TIP3 H1 3.45532 8.13470 6.10031 - 567 189 TIP3 H2 3.10031 9.16852 7.14772 - 568 190 TIP3 OH2 7.69581 -8.64298 5.41989 - 569 190 TIP3 H1 6.88316 -8.31795 5.03236 - 570 190 TIP3 H2 7.92866 -9.40313 4.88680 - 571 191 TIP3 OH2 -6.47608 9.33897 4.18441 - 572 191 TIP3 H1 -7.19644 9.77907 3.73318 - 573 191 TIP3 H2 -6.84168 9.08844 5.03281 - 574 192 TIP3 OH2 -4.00882 8.93936 3.21413 - 575 192 TIP3 H1 -4.87360 9.01121 3.61814 - 576 192 TIP3 H2 -4.06392 9.48609 2.43038 - 577 193 TIP3 OH2 0.70174 8.82725 2.38973 - 578 193 TIP3 H1 0.24514 9.35622 1.73557 - 579 193 TIP3 H2 0.86454 9.43039 3.11496 - 580 194 TIP3 OH2 3.02937 7.70521 3.33476 - 581 194 TIP3 H1 2.12474 7.87023 3.06897 - 582 194 TIP3 H2 3.45823 8.55843 3.26910 - 583 195 TIP3 OH2 5.63356 9.27512 3.62954 - 584 195 TIP3 H1 5.45176 10.19101 3.41903 - 585 195 TIP3 H2 5.81034 8.86483 2.78300 - 586 196 TIP3 OH2 -7.06127 7.96222 1.09459 - 587 196 TIP3 H1 -7.07967 7.53673 1.95182 - 588 196 TIP3 H2 -6.25648 7.64372 0.68581 - 589 197 TIP3 OH2 -4.91996 6.67209 -0.25042 - 590 197 TIP3 H1 -5.13889 5.75583 -0.08082 - 591 197 TIP3 H2 -4.09574 6.81213 0.21572 - 592 198 TIP3 OH2 -2.38271 7.14202 0.59838 - 593 198 TIP3 H1 -2.17014 6.25392 0.31147 - 594 198 TIP3 H2 -2.31820 7.10779 1.55278 - 595 199 TIP3 OH2 1.12566 -7.19392 -0.25729 - 596 199 TIP3 H1 0.45134 -7.82336 -0.00171 - 597 199 TIP3 H2 1.68958 -7.67803 -0.86050 - 598 200 TIP3 OH2 6.26838 -9.08652 -0.14458 - 599 200 TIP3 H1 6.87214 -8.53898 -0.64648 - 600 200 TIP3 H2 5.39858 -8.76748 -0.38517 - 601 201 TIP3 OH2 7.99542 -7.94765 -1.81149 - 602 201 TIP3 H1 8.60717 -8.46208 -2.33813 - 603 201 TIP3 H2 8.37776 -7.07044 -1.78805 - 604 202 TIP3 OH2 -6.54759 -8.55989 -2.43530 - 605 202 TIP3 H1 -7.32461 -8.79440 -2.94271 - 606 202 TIP3 H2 -6.01723 -9.35668 -2.42650 - 607 203 TIP3 OH2 -7.71125 -8.76208 -6.63169 - 608 203 TIP3 H1 -7.27218 -8.15103 -7.22334 - 609 203 TIP3 H2 -8.34501 -8.22367 -6.15769 - 610 204 TIP3 OH2 -1.96833 -8.63318 -2.62199 - 611 204 TIP3 H1 -1.09399 -8.24475 -2.65156 - 612 204 TIP3 H2 -2.10425 -8.84840 -1.69927 - 613 205 TIP3 OH2 3.58851 -8.60320 -0.97282 - 614 205 TIP3 H1 3.66467 -8.50804 -1.92222 - 615 205 TIP3 H2 3.31343 -9.51091 -0.84391 - 616 206 TIP3 OH2 4.94177 -8.57742 -5.28032 - 617 206 TIP3 H1 4.23888 -7.96250 -5.49018 - 618 206 TIP3 H2 4.49691 -9.41475 -5.14923 - 619 207 TIP3 OH2 -7.81030 7.18614 -5.73418 - 620 207 TIP3 H1 -8.49531 7.14803 -6.40167 - 621 207 TIP3 H2 -7.80658 8.09890 -5.44597 - 622 208 TIP3 OH2 -5.85034 -6.84593 -8.18928 - 623 208 TIP3 H1 -5.35900 -7.47569 -8.71673 - 624 208 TIP3 H2 -5.22671 -6.54999 -7.52616 - 625 209 TIP3 OH2 -0.82433 -6.55278 -5.73223 - 626 209 TIP3 H1 -0.64620 -7.19946 -5.04937 - 627 209 TIP3 H2 -0.87771 -5.71901 -5.26512 - 628 210 TIP3 OH2 1.05405 8.39563 -7.33656 - 629 210 TIP3 H1 1.92007 8.76237 -7.51474 - 630 210 TIP3 H2 0.80733 7.95643 -8.15048 - 631 211 TIP3 OH2 7.76301 7.95866 -4.65745 - 632 211 TIP3 H1 7.56872 7.21087 -5.22249 - 633 211 TIP3 H2 7.72402 8.71667 -5.24066 - 634 212 TIP3 OH2 -6.58979 -8.04570 7.08232 - 635 212 TIP3 H1 -6.95597 -8.81144 7.52479 - 636 212 TIP3 H2 -5.67694 -8.01668 7.36883 - 637 213 TIP3 OH2 -4.61671 -8.69526 8.61803 - 638 213 TIP3 H1 -3.71835 -8.96924 8.43337 - 639 213 TIP3 H2 -5.00340 -9.43766 9.08229 - 640 214 TIP3 OH2 -5.99218 8.10622 -8.70897 - 641 214 TIP3 H1 -6.25972 8.39251 -7.83566 - 642 214 TIP3 H2 -5.22092 7.56014 -8.55672 - 643 215 TIP3 OH2 3.80452 -9.36273 8.80031 - 644 215 TIP3 H1 3.88124 -9.78866 9.65408 - 645 215 TIP3 H2 4.69818 -9.34926 8.45766 - 646 216 TIP3 OH2 6.98063 6.70990 7.49273 - 647 216 TIP3 H1 6.19882 6.52370 6.97279 - 648 216 TIP3 H2 6.90862 7.63933 7.70998 diff --git a/data/benz/waterbox/water_tmp.crd b/data/benz/waterbox/water_tmp.crd deleted file mode 100644 index 9ae5370e..00000000 --- a/data/benz/waterbox/water_tmp.crd +++ /dev/null @@ -1,1334 +0,0 @@ -* GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.2.2 ON APR, 13. 2021. J -* GENERATES WATER BOX -* DATE: 4/13/21 5: 9:25 CREATED BY USER: apache -* - 1329 EXT - 1 1 TIP3 OH2 11.9586700000 10.0243400000 6.9514500000 W1 1 0.0000000000 - 2 1 TIP3 H1 12.0477800000 10.9681600000 6.8191600000 W1 1 0.0000000000 - 3 1 TIP3 H2 11.3204300000 9.7489800000 6.2933900000 W1 1 0.0000000000 - 4 2 TIP3 OH2 10.8918000000 9.2794100000 10.3702700000 W1 2 0.0000000000 - 5 2 TIP3 H1 10.8535500000 8.6330400000 11.0752300000 W1 2 0.0000000000 - 6 2 TIP3 H2 10.5694500000 8.8128500000 9.5991400000 W1 2 0.0000000000 - 7 3 TIP3 OH2 3.2603000000 8.8936200000 11.9632600000 W1 3 0.0000000000 - 8 3 TIP3 H1 3.3015100000 8.2679500000 12.6865000000 W1 3 0.0000000000 - 9 3 TIP3 H2 3.9630700000 9.5174800000 12.1453000000 W1 3 0.0000000000 - 10 4 TIP3 OH2 14.5978200000 12.2184500000 8.6717800000 W1 4 0.0000000000 - 11 4 TIP3 H1 14.1570900000 11.4980500000 9.1223400000 W1 4 0.0000000000 - 12 4 TIP3 H2 14.5847900000 12.9391700000 9.3015500000 W1 4 0.0000000000 - 13 5 TIP3 OH2 4.1836100000 13.3435100000 10.4981700000 W1 5 0.0000000000 - 14 5 TIP3 H1 3.8141300000 12.5415600000 10.1286000000 W1 5 0.0000000000 - 15 5 TIP3 H2 5.1247200000 13.1750000000 10.5445100000 W1 5 0.0000000000 - 16 6 TIP3 OH2 0.7936600000 7.0037700000 5.8910500000 W1 6 0.0000000000 - 17 6 TIP3 H1 0.3460000000 7.8496400000 5.8727000000 W1 6 0.0000000000 - 18 6 TIP3 H2 0.2327800000 6.4241900000 5.3755600000 W1 6 0.0000000000 - 19 7 TIP3 OH2 1.5042700000 9.1657300000 8.0168500000 W1 7 0.0000000000 - 20 7 TIP3 H1 1.7176200000 8.3958900000 8.5441500000 W1 7 0.0000000000 - 21 7 TIP3 H2 2.2420300000 9.2554000000 7.4136100000 W1 7 0.0000000000 - 22 8 TIP3 OH2 11.7093700000 17.3226200000 8.8838200000 W1 8 0.0000000000 - 23 8 TIP3 H1 12.3290100000 16.6460900000 8.6107400000 W1 8 0.0000000000 - 24 8 TIP3 H2 11.5011100000 17.1047000000 9.7923100000 W1 8 0.0000000000 - 25 9 TIP3 OH2 9.2812400000 11.7115500000 10.7763700000 W1 9 0.0000000000 - 26 9 TIP3 H1 9.5850300000 11.0256900000 10.1817800000 W1 9 0.0000000000 - 27 9 TIP3 H2 10.0026400000 11.8304200000 11.3941700000 W1 9 0.0000000000 - 28 10 TIP3 OH2 17.9442200000 3.3130800000 11.6369900000 W1 10 0.0000000000 - 29 10 TIP3 H1 17.9934400000 3.9232000000 12.3729000000 W1 10 0.0000000000 - 30 10 TIP3 H2 18.3697300000 3.7741700000 10.9141000000 W1 10 0.0000000000 - 31 11 TIP3 OH2 12.4219400000 6.1057900000 11.1038500000 W1 11 0.0000000000 - 32 11 TIP3 H1 12.5645300000 5.1594900000 11.1240100000 W1 11 0.0000000000 - 33 11 TIP3 H2 12.3158400000 6.3127700000 10.1753400000 W1 11 0.0000000000 - 34 12 TIP3 OH2 5.5767700000 4.2074300000 8.3763300000 W1 12 0.0000000000 - 35 12 TIP3 H1 5.6198800000 5.0672800000 7.9579600000 W1 12 0.0000000000 - 36 12 TIP3 H2 5.1191800000 3.6549000000 7.7426500000 W1 12 0.0000000000 - 37 13 TIP3 OH2 13.2990400000 4.3379900000 6.7771600000 W1 13 0.0000000000 - 38 13 TIP3 H1 13.9454700000 4.0093100000 7.4019200000 W1 13 0.0000000000 - 39 13 TIP3 H2 13.8089800000 4.8558900000 6.1543000000 W1 13 0.0000000000 - 40 14 TIP3 OH2 2.1969200000 6.6040100000 9.1384700000 W1 14 0.0000000000 - 41 14 TIP3 H1 2.8505800000 6.0541800000 9.5704800000 W1 14 0.0000000000 - 42 14 TIP3 H2 2.2208500000 6.3299100000 8.2216700000 W1 14 0.0000000000 - 43 15 TIP3 OH2 7.3533700000 8.1541400000 8.3536200000 W1 15 0.0000000000 - 44 15 TIP3 H1 7.9694700000 7.6276800000 8.8630200000 W1 15 0.0000000000 - 45 15 TIP3 H2 6.7672500000 7.5140100000 7.9499800000 W1 15 0.0000000000 - 46 16 TIP3 OH2 18.3356800000 4.7910000000 13.8729700000 W1 16 0.0000000000 - 47 16 TIP3 H1 17.6471400000 5.4490700000 13.7776300000 W1 16 0.0000000000 - 48 16 TIP3 H2 18.3511400000 4.5937900000 14.8095100000 W1 16 0.0000000000 - 49 17 TIP3 OH2 4.3869600000 3.1252700000 12.4504100000 W1 17 0.0000000000 - 50 17 TIP3 H1 4.1681300000 3.6553300000 11.6840100000 W1 17 0.0000000000 - 51 17 TIP3 H2 3.7190500000 3.3518200000 13.0975500000 W1 17 0.0000000000 - 52 18 TIP3 OH2 11.7559400000 12.6253800000 5.9943200000 W1 18 0.0000000000 - 53 18 TIP3 H1 11.4604500000 12.3026100000 5.1430100000 W1 18 0.0000000000 - 54 18 TIP3 H2 11.4317200000 13.5250500000 6.0355800000 W1 18 0.0000000000 - 55 19 TIP3 OH2 6.9561000000 10.8008400000 12.7377800000 W1 19 0.0000000000 - 56 19 TIP3 H1 6.2160100000 11.3989900000 12.8413000000 W1 19 0.0000000000 - 57 19 TIP3 H2 7.6700500000 11.3548000000 12.4221400000 W1 19 0.0000000000 - 58 20 TIP3 OH2 15.0628800000 3.6289200000 8.7577500000 W1 20 0.0000000000 - 59 20 TIP3 H1 14.8476800000 2.8632600000 9.2903500000 W1 20 0.0000000000 - 60 20 TIP3 H2 15.7186200000 4.1013800000 9.2706000000 W1 20 0.0000000000 - 61 21 TIP3 OH2 3.9806900000 5.0174500000 10.4026300000 W1 21 0.0000000000 - 62 21 TIP3 H1 4.5943200000 5.6502100000 10.7758700000 W1 21 0.0000000000 - 63 21 TIP3 H2 4.4927600000 4.5449500000 9.7463200000 W1 21 0.0000000000 - 64 22 TIP3 OH2 5.3635300000 12.7651400000 13.5249300000 W1 22 0.0000000000 - 65 22 TIP3 H1 5.3582900000 13.6444900000 13.1468600000 W1 22 0.0000000000 - 66 22 TIP3 H2 4.5099400000 12.6815500000 13.9499200000 W1 22 0.0000000000 - 67 23 TIP3 OH2 1.4846200000 12.4359300000 4.3068600000 W1 23 0.0000000000 - 68 23 TIP3 H1 1.2127100000 12.6650300000 3.4181500000 W1 23 0.0000000000 - 69 23 TIP3 H2 1.5301900000 13.2738100000 4.7673900000 W1 23 0.0000000000 - 70 24 TIP3 OH2 15.1095900000 14.0575200000 11.0197100000 W1 24 0.0000000000 - 71 24 TIP3 H1 14.1679600000 14.1159100000 11.1814000000 W1 24 0.0000000000 - 72 24 TIP3 H2 15.3862000000 14.9635700000 10.8826800000 W1 24 0.0000000000 - 73 25 TIP3 OH2 15.4102900000 2.3440500000 12.4371000000 W1 25 0.0000000000 - 74 25 TIP3 H1 14.6742100000 2.9547600000 12.3992300000 W1 25 0.0000000000 - 75 25 TIP3 H2 16.0936900000 2.7589500000 11.9107400000 W1 25 0.0000000000 - 76 26 TIP3 OH2 8.4134300000 0.4307800000 9.9029000000 W1 26 0.0000000000 - 77 26 TIP3 H1 8.2958500000 -0.5176200000 9.8487300000 W1 26 0.0000000000 - 78 26 TIP3 H2 7.5584400000 0.7633900000 10.1760100000 W1 26 0.0000000000 - 79 27 TIP3 OH2 13.3617100000 15.8388700000 7.6448700000 W1 27 0.0000000000 - 80 27 TIP3 H1 13.7869400000 15.1316600000 7.1598300000 W1 27 0.0000000000 - 81 27 TIP3 H2 13.6787100000 16.6401400000 7.2280900000 W1 27 0.0000000000 - 82 28 TIP3 OH2 14.5213600000 13.7397200000 6.1535300000 W1 28 0.0000000000 - 83 28 TIP3 H1 14.2638400000 13.0497300000 5.5421200000 W1 28 0.0000000000 - 84 28 TIP3 H2 14.5924400000 13.2968400000 6.9991200000 W1 28 0.0000000000 - 85 29 TIP3 OH2 16.2073800000 12.3063900000 14.6308800000 W1 29 0.0000000000 - 86 29 TIP3 H1 16.3470100000 11.7146400000 13.8915800000 W1 29 0.0000000000 - 87 29 TIP3 H2 16.3746600000 13.1789800000 14.2747600000 W1 29 0.0000000000 - 88 30 TIP3 OH2 10.6799200000 9.2683400000 4.4034800000 W1 30 0.0000000000 - 89 30 TIP3 H1 9.9684700000 9.8033100000 4.0515300000 W1 30 0.0000000000 - 90 30 TIP3 H2 11.3708800000 9.3235500000 3.7433700000 W1 30 0.0000000000 - 91 31 TIP3 OH2 10.7338400000 7.7257700000 1.4419800000 W1 31 0.0000000000 - 92 31 TIP3 H1 11.4348300000 7.7484600000 2.0933800000 W1 31 0.0000000000 - 93 31 TIP3 H2 11.0361300000 7.0977400000 0.7859100000 W1 31 0.0000000000 - 94 32 TIP3 OH2 18.0493100000 8.6461900000 12.6969200000 W1 32 0.0000000000 - 95 32 TIP3 H1 17.3967200000 9.3407500000 12.7860100000 W1 32 0.0000000000 - 96 32 TIP3 H2 18.5143400000 8.8562800000 11.8870800000 W1 32 0.0000000000 - 97 33 TIP3 OH2 14.0856900000 9.4776700000 5.3550700000 W1 33 0.0000000000 - 98 33 TIP3 H1 13.3537900000 9.7060400000 5.9281300000 W1 33 0.0000000000 - 99 33 TIP3 H2 14.5329100000 8.7639400000 5.8098200000 W1 33 0.0000000000 - 100 34 TIP3 OH2 13.9830400000 7.6519300000 14.4227700000 W1 34 0.0000000000 - 101 34 TIP3 H1 14.0629500000 8.4153700000 14.9946200000 W1 34 0.0000000000 - 102 34 TIP3 H2 13.3818100000 7.9311700000 13.7322800000 W1 34 0.0000000000 - 103 35 TIP3 OH2 5.7310600000 10.1082900000 7.2375700000 W1 35 0.0000000000 - 104 35 TIP3 H1 5.4005800000 9.7376300000 6.4192700000 W1 35 0.0000000000 - 105 35 TIP3 H2 6.3194700000 9.4376900000 7.5844000000 W1 35 0.0000000000 - 106 36 TIP3 OH2 7.0978100000 13.5363500000 9.9187900000 W1 36 0.0000000000 - 107 36 TIP3 H1 7.0029400000 12.9576600000 9.1622500000 W1 36 0.0000000000 - 108 36 TIP3 H2 7.8271700000 13.1649200000 10.4150700000 W1 36 0.0000000000 - 109 37 TIP3 OH2 6.0976100000 8.8768500000 10.8710700000 W1 37 0.0000000000 - 110 37 TIP3 H1 6.6628600000 8.9982700000 10.1081900000 W1 37 0.0000000000 - 111 37 TIP3 H2 6.4165000000 9.5143500000 11.5099200000 W1 37 0.0000000000 - 112 38 TIP3 OH2 12.4068300000 14.3800400000 11.6051200000 W1 38 0.0000000000 - 113 38 TIP3 H1 12.1664900000 15.0423500000 12.2530400000 W1 38 0.0000000000 - 114 38 TIP3 H2 12.2086500000 13.5455600000 12.0300800000 W1 38 0.0000000000 - 115 39 TIP3 OH2 6.9776800000 13.2761200000 15.5882600000 W1 39 0.0000000000 - 116 39 TIP3 H1 6.6664300000 14.0584400000 16.0435800000 W1 39 0.0000000000 - 117 39 TIP3 H2 6.3277000000 13.1230300000 14.9024600000 W1 39 0.0000000000 - 118 40 TIP3 OH2 12.9566400000 8.6399600000 3.0401900000 W1 40 0.0000000000 - 119 40 TIP3 H1 13.5361900000 8.7899900000 3.7870800000 W1 40 0.0000000000 - 120 40 TIP3 H2 13.3706400000 9.1107000000 2.3168300000 W1 40 0.0000000000 - 121 41 TIP3 OH2 3.8976700000 9.4742300000 14.8168300000 W1 41 0.0000000000 - 122 41 TIP3 H1 3.9679900000 10.1249100000 15.5153300000 W1 41 0.0000000000 - 123 41 TIP3 H2 3.0068900000 9.5769800000 14.4819200000 W1 41 0.0000000000 - 124 42 TIP3 OH2 10.6831300000 15.3768100000 6.4755000000 W1 42 0.0000000000 - 125 42 TIP3 H1 11.1568900000 15.6724400000 7.2529200000 W1 42 0.0000000000 - 126 42 TIP3 H2 10.1200600000 16.1149700000 6.2424600000 W1 42 0.0000000000 - 127 43 TIP3 OH2 5.2172700000 15.3476200000 16.3516400000 W1 43 0.0000000000 - 128 43 TIP3 H1 5.2248000000 15.2115900000 15.4041900000 W1 43 0.0000000000 - 129 43 TIP3 H2 4.3013100000 15.2304300000 16.6036400000 W1 43 0.0000000000 - 130 44 TIP3 OH2 16.6554800000 0.3900000000 2.8531600000 W1 44 0.0000000000 - 131 44 TIP3 H1 15.7555500000 0.5289000000 3.1482200000 W1 44 0.0000000000 - 132 44 TIP3 H2 16.9073200000 1.2214600000 2.4513300000 W1 44 0.0000000000 - 133 45 TIP3 OH2 4.7213300000 9.1777200000 4.8268500000 W1 45 0.0000000000 - 134 45 TIP3 H1 4.4294600000 9.9458900000 4.3359800000 W1 45 0.0000000000 - 135 45 TIP3 H2 4.0468500000 8.5183400000 4.6639900000 W1 45 0.0000000000 - 136 46 TIP3 OH2 17.8446200000 14.7562400000 1.2295500000 W1 46 0.0000000000 - 137 46 TIP3 H1 17.9179700000 15.6952600000 1.4000800000 W1 46 0.0000000000 - 138 46 TIP3 H2 18.7501300000 14.4511000000 1.1732800000 W1 46 0.0000000000 - 139 47 TIP3 OH2 0.8143400000 11.5406400000 13.6418300000 W1 47 0.0000000000 - 140 47 TIP3 H1 0.3131800000 11.5125800000 12.8268000000 W1 47 0.0000000000 - 141 47 TIP3 H2 0.8197100000 10.6349600000 13.9515600000 W1 47 0.0000000000 - 142 48 TIP3 OH2 0.5646100000 14.3210200000 10.5258500000 W1 48 0.0000000000 - 143 48 TIP3 H1 1.5106700000 14.1767200000 10.5068000000 W1 48 0.0000000000 - 144 48 TIP3 H2 0.4522400000 15.1053000000 11.0629700000 W1 48 0.0000000000 - 145 49 TIP3 OH2 18.7624600000 14.9869900000 16.2082200000 W1 49 0.0000000000 - 146 49 TIP3 H1 18.7131400000 14.0318000000 16.1709800000 W1 49 0.0000000000 - 147 49 TIP3 H2 17.9356900000 15.2545200000 16.6096000000 W1 49 0.0000000000 - 148 50 TIP3 OH2 9.7408600000 14.5609100000 15.0843600000 W1 50 0.0000000000 - 149 50 TIP3 H1 9.8283200000 15.3873700000 15.5592700000 W1 50 0.0000000000 - 150 50 TIP3 H2 8.8773700000 14.2312900000 15.3332900000 W1 50 0.0000000000 - 151 51 TIP3 OH2 10.1554400000 18.3332800000 4.8904200000 W1 51 0.0000000000 - 152 51 TIP3 H1 10.0800400000 18.2120000000 3.9439400000 W1 51 0.0000000000 - 153 51 TIP3 H2 10.1883100000 19.2825500000 5.0088800000 W1 51 0.0000000000 - 154 52 TIP3 OH2 3.8088200000 17.1219800000 6.6713200000 W1 52 0.0000000000 - 155 52 TIP3 H1 3.9608600000 16.7740200000 7.5499700000 W1 52 0.0000000000 - 156 52 TIP3 H2 2.9578600000 16.7657100000 6.4160400000 W1 52 0.0000000000 - 157 53 TIP3 OH2 13.2570400000 17.4873000000 1.8926600000 W1 53 0.0000000000 - 158 53 TIP3 H1 13.6318800000 16.7429100000 1.4219200000 W1 53 0.0000000000 - 159 53 TIP3 H2 13.2614100000 17.2173600000 2.8109900000 W1 53 0.0000000000 - 160 54 TIP3 OH2 12.9258500000 17.4130100000 4.6418800000 W1 54 0.0000000000 - 161 54 TIP3 H1 11.9908300000 17.5132000000 4.8205800000 W1 54 0.0000000000 - 162 54 TIP3 H2 13.2060400000 16.7036100000 5.2202000000 W1 54 0.0000000000 - 163 55 TIP3 OH2 15.9144400000 6.4802400000 16.6884400000 W1 55 0.0000000000 - 164 55 TIP3 H1 15.5071200000 6.9608000000 15.9677700000 W1 55 0.0000000000 - 165 55 TIP3 H2 15.9550100000 5.5748400000 16.3805200000 W1 55 0.0000000000 - 166 56 TIP3 OH2 3.0633900000 12.8641800000 14.6851100000 W1 56 0.0000000000 - 167 56 TIP3 H1 3.2795200000 12.5027400000 15.5446900000 W1 56 0.0000000000 - 168 56 TIP3 H2 2.2078600000 12.4895600000 14.4754600000 W1 56 0.0000000000 - 169 57 TIP3 OH2 5.6821900000 1.3342300000 10.6805300000 W1 57 0.0000000000 - 170 57 TIP3 H1 4.8205600000 1.2470500000 10.2728200000 W1 57 0.0000000000 - 171 57 TIP3 H2 5.6597600000 2.1902400000 11.1082900000 W1 57 0.0000000000 - 172 58 TIP3 OH2 10.3449700000 1.0562700000 14.0552300000 W1 58 0.0000000000 - 173 58 TIP3 H1 10.7652800000 0.6409800000 14.8082900000 W1 58 0.0000000000 - 174 58 TIP3 H2 9.4119300000 0.8776000000 14.1724300000 W1 58 0.0000000000 - 175 59 TIP3 OH2 13.6714600000 4.8117900000 14.9086800000 W1 59 0.0000000000 - 176 59 TIP3 H1 13.1574100000 4.6860100000 15.7062800000 W1 59 0.0000000000 - 177 59 TIP3 H2 13.5159300000 5.7241000000 14.6643000000 W1 59 0.0000000000 - 178 60 TIP3 OH2 14.4339500000 9.6727900000 0.6699800000 W1 60 0.0000000000 - 179 60 TIP3 H1 14.4760300000 9.4501800000 -0.2600200000 W1 60 0.0000000000 - 180 60 TIP3 H2 15.2831600000 10.0715000000 0.8599700000 W1 60 0.0000000000 - 181 61 TIP3 OH2 10.0067000000 3.5486100000 1.3403100000 W1 61 0.0000000000 - 182 61 TIP3 H1 9.7531800000 3.5677700000 2.2631200000 W1 61 0.0000000000 - 183 61 TIP3 H2 9.7499100000 2.6771500000 1.0389300000 W1 61 0.0000000000 - 184 62 TIP3 OH2 5.7732000000 6.2996800000 11.7755500000 W1 62 0.0000000000 - 185 62 TIP3 H1 5.1314100000 6.2594100000 12.4845600000 W1 62 0.0000000000 - 186 62 TIP3 H2 5.8104000000 7.2261500000 11.5378500000 W1 62 0.0000000000 - 187 63 TIP3 OH2 5.7701100000 6.5206900000 6.6875500000 W1 63 0.0000000000 - 188 63 TIP3 H1 4.8774000000 6.1803000000 6.6289300000 W1 63 0.0000000000 - 189 63 TIP3 H2 6.2207700000 6.1437800000 5.9318700000 W1 63 0.0000000000 - 190 64 TIP3 OH2 11.3056600000 6.9367200000 5.5046300000 W1 64 0.0000000000 - 191 64 TIP3 H1 10.8966900000 7.7515800000 5.2131100000 W1 64 0.0000000000 - 192 64 TIP3 H2 12.0262800000 6.7967300000 4.8903400000 W1 64 0.0000000000 - 193 65 TIP3 OH2 10.4078200000 7.1123600000 16.9927000000 W1 65 0.0000000000 - 194 65 TIP3 H1 9.8452000000 6.4075200000 17.3134800000 W1 65 0.0000000000 - 195 65 TIP3 H2 11.2341600000 6.9915500000 17.4604600000 W1 65 0.0000000000 - 196 66 TIP3 OH2 12.3104300000 6.3827600000 8.3186000000 W1 66 0.0000000000 - 197 66 TIP3 H1 12.1148800000 6.9884400000 7.6036600000 W1 66 0.0000000000 - 198 66 TIP3 H2 12.4916900000 5.5492800000 7.8842300000 W1 66 0.0000000000 - 199 67 TIP3 OH2 3.5232500000 6.6200300000 13.6427500000 W1 67 0.0000000000 - 200 67 TIP3 H1 3.4851900000 7.0201900000 14.5114600000 W1 67 0.0000000000 - 201 67 TIP3 H2 3.0323600000 5.8032700000 13.7330400000 W1 67 0.0000000000 - 202 68 TIP3 OH2 6.8889900000 3.9942600000 0.4413500000 W1 68 0.0000000000 - 203 68 TIP3 H1 6.4580600000 3.5492700000 1.1710900000 W1 68 0.0000000000 - 204 68 TIP3 H2 6.1708600000 4.3658900000 -0.0709000000 W1 68 0.0000000000 - 205 69 TIP3 OH2 0.1313300000 3.7362100000 7.4932200000 W1 69 0.0000000000 - 206 69 TIP3 H1 0.7621000000 3.7074200000 8.2126100000 W1 69 0.0000000000 - 207 69 TIP3 H2 0.5807600000 3.3110800000 6.7628100000 W1 69 0.0000000000 - 208 70 TIP3 OH2 1.4055400000 4.4824100000 2.9172600000 W1 70 0.0000000000 - 209 70 TIP3 H1 1.8797100000 5.0734000000 2.3323500000 W1 70 0.0000000000 - 210 70 TIP3 H2 0.6881800000 5.0127000000 3.2642700000 W1 70 0.0000000000 - 211 71 TIP3 OH2 11.5743500000 8.0208900000 12.9898400000 W1 71 0.0000000000 - 212 71 TIP3 H1 11.8978300000 7.3898600000 12.3468900000 W1 71 0.0000000000 - 213 71 TIP3 H2 11.1342800000 7.4861100000 13.6505800000 W1 71 0.0000000000 - 214 72 TIP3 OH2 8.3516400000 3.9484400000 7.7739600000 W1 72 0.0000000000 - 215 72 TIP3 H1 7.4407500000 4.0051200000 8.0625600000 W1 72 0.0000000000 - 216 72 TIP3 H2 8.8569300000 3.8879900000 8.5846800000 W1 72 0.0000000000 - 217 73 TIP3 OH2 3.1799800000 5.5770700000 6.6007200000 W1 73 0.0000000000 - 218 73 TIP3 H1 2.2907800000 5.6766200000 6.2606800000 W1 73 0.0000000000 - 219 73 TIP3 H2 3.4764700000 4.7353700000 6.2545100000 W1 73 0.0000000000 - 220 74 TIP3 OH2 6.8331600000 5.5773300000 4.2571800000 W1 74 0.0000000000 - 221 74 TIP3 H1 7.7647100000 5.7063300000 4.4354900000 W1 74 0.0000000000 - 222 74 TIP3 H2 6.6181900000 6.2467600000 3.6076500000 W1 74 0.0000000000 - 223 75 TIP3 OH2 12.7568300000 3.1830700000 11.0381400000 W1 75 0.0000000000 - 224 75 TIP3 H1 12.0799900000 3.3143800000 11.7021100000 W1 75 0.0000000000 - 225 75 TIP3 H2 12.2713200000 3.0280200000 10.2279100000 W1 75 0.0000000000 - 226 76 TIP3 OH2 5.5071800000 6.7715500000 1.8237900000 W1 76 0.0000000000 - 227 76 TIP3 H1 4.9646900000 6.3919300000 1.1325500000 W1 76 0.0000000000 - 228 76 TIP3 H2 6.3406700000 6.9660200000 1.3952000000 W1 76 0.0000000000 - 229 77 TIP3 OH2 16.0443400000 18.8546100000 17.3149000000 W1 77 0.0000000000 - 230 77 TIP3 H1 16.2442100000 19.2788000000 16.4804300000 W1 77 0.0000000000 - 231 77 TIP3 H2 16.6997100000 19.1984300000 17.9219400000 W1 77 0.0000000000 - 232 78 TIP3 OH2 3.6423200000 11.3287400000 16.9229500000 W1 78 0.0000000000 - 233 78 TIP3 H1 4.3745600000 11.5833300000 17.4844000000 W1 78 0.0000000000 - 234 78 TIP3 H2 2.8621900000 11.5332800000 17.4384900000 W1 78 0.0000000000 - 235 79 TIP3 OH2 9.6716100000 6.7357400000 9.6609200000 W1 79 0.0000000000 - 236 79 TIP3 H1 10.2359500000 6.1894000000 9.1138800000 W1 79 0.0000000000 - 237 79 TIP3 H2 9.5239500000 6.2139300000 10.4496800000 W1 79 0.0000000000 - 238 80 TIP3 OH2 4.6735800000 2.8723500000 6.0794000000 W1 80 0.0000000000 - 239 80 TIP3 H1 4.3565300000 1.9698800000 6.0439400000 W1 80 0.0000000000 - 240 80 TIP3 H2 5.4549900000 2.8740900000 5.5265600000 W1 80 0.0000000000 - 241 81 TIP3 OH2 8.2982000000 5.1243500000 12.0749600000 W1 81 0.0000000000 - 242 81 TIP3 H1 7.4627300000 5.5783000000 12.1852000000 W1 81 0.0000000000 - 243 81 TIP3 H2 8.8222600000 5.4002000000 12.8269500000 W1 81 0.0000000000 - 244 82 TIP3 OH2 8.8424600000 11.3371200000 3.7596000000 W1 82 0.0000000000 - 245 82 TIP3 H1 8.0975600000 10.8296500000 3.4373900000 W1 82 0.0000000000 - 246 82 TIP3 H2 8.7081800000 11.3859200000 4.7060800000 W1 82 0.0000000000 - 247 83 TIP3 OH2 15.9923500000 10.4699400000 12.5463600000 W1 83 0.0000000000 - 248 83 TIP3 H1 16.6342300000 10.9265700000 12.0025800000 W1 83 0.0000000000 - 249 83 TIP3 H2 15.1620400000 10.5831800000 12.0837700000 W1 83 0.0000000000 - 250 84 TIP3 OH2 12.7401400000 4.1511100000 1.9588600000 W1 84 0.0000000000 - 251 84 TIP3 H1 11.8015600000 4.2626700000 1.8077400000 W1 84 0.0000000000 - 252 84 TIP3 H2 13.0373500000 5.0078000000 2.2654300000 W1 84 0.0000000000 - 253 85 TIP3 OH2 10.3616700000 11.5214500000 14.9965100000 W1 85 0.0000000000 - 254 85 TIP3 H1 10.0162800000 11.1396900000 15.8034700000 W1 85 0.0000000000 - 255 85 TIP3 H2 10.1616800000 12.4548100000 15.0678000000 W1 85 0.0000000000 - 256 86 TIP3 OH2 13.4584900000 6.0183800000 3.6196000000 W1 86 0.0000000000 - 257 86 TIP3 H1 14.3503900000 5.8808800000 3.9387200000 W1 86 0.0000000000 - 258 86 TIP3 H2 13.5148500000 6.8089900000 3.0829500000 W1 86 0.0000000000 - 259 87 TIP3 OH2 3.9672900000 10.6321200000 9.5293900000 W1 87 0.0000000000 - 260 87 TIP3 H1 4.7120100000 10.6296900000 8.9280400000 W1 87 0.0000000000 - 261 87 TIP3 H2 4.0449500000 9.8085000000 10.0109000000 W1 87 0.0000000000 - 262 88 TIP3 OH2 10.9678700000 12.7955500000 2.7850600000 W1 88 0.0000000000 - 263 88 TIP3 H1 10.6727100000 13.6223400000 3.1665400000 W1 88 0.0000000000 - 264 88 TIP3 H2 10.2648700000 12.1762400000 2.9812000000 W1 88 0.0000000000 - 265 89 TIP3 OH2 0.9752600000 9.0928100000 14.8442400000 W1 89 0.0000000000 - 266 89 TIP3 H1 1.1981200000 8.6747700000 15.6759900000 W1 89 0.0000000000 - 267 89 TIP3 H2 0.3732700000 8.4803100000 14.4215200000 W1 89 0.0000000000 - 268 90 TIP3 OH2 7.9917500000 8.6098000000 17.0572100000 W1 90 0.0000000000 - 269 90 TIP3 H1 7.6958300000 8.4441000000 16.1621200000 W1 90 0.0000000000 - 270 90 TIP3 H2 8.9232700000 8.3898300000 17.0466000000 W1 90 0.0000000000 - 271 91 TIP3 OH2 12.6120300000 13.9830000000 14.9470100000 W1 91 0.0000000000 - 272 91 TIP3 H1 11.7114600000 14.1662600000 14.6794000000 W1 91 0.0000000000 - 273 91 TIP3 H2 12.6461400000 14.2419300000 15.8678900000 W1 91 0.0000000000 - 274 92 TIP3 OH2 18.3433600000 6.2277900000 3.3142700000 W1 92 0.0000000000 - 275 92 TIP3 H1 17.7889900000 5.8315900000 2.6420200000 W1 92 0.0000000000 - 276 92 TIP3 H2 18.4437200000 7.1383100000 3.0366000000 W1 92 0.0000000000 - 277 93 TIP3 OH2 18.3065600000 12.0279600000 16.1514200000 W1 93 0.0000000000 - 278 93 TIP3 H1 17.4554100000 12.2663400000 15.7840600000 W1 93 0.0000000000 - 279 93 TIP3 H2 18.8969000000 12.0112800000 15.3981300000 W1 93 0.0000000000 - 280 94 TIP3 OH2 16.6385300000 15.0138300000 3.7794800000 W1 94 0.0000000000 - 281 94 TIP3 H1 16.2656400000 14.1882100000 4.0885400000 W1 94 0.0000000000 - 282 94 TIP3 H2 16.9158800000 14.8307700000 2.8818200000 W1 94 0.0000000000 - 283 95 TIP3 OH2 13.7989200000 9.8217800000 10.8006700000 W1 95 0.0000000000 - 284 95 TIP3 H1 12.8706100000 9.5899700000 10.7736000000 W1 95 0.0000000000 - 285 95 TIP3 H2 14.2500300000 9.0447600000 10.4705500000 W1 95 0.0000000000 - 286 96 TIP3 OH2 6.3422300000 14.1499400000 6.9335400000 W1 96 0.0000000000 - 287 96 TIP3 H1 6.8694500000 14.9233800000 6.7334200000 W1 96 0.0000000000 - 288 96 TIP3 H2 5.4620800000 14.3748600000 6.6319400000 W1 96 0.0000000000 - 289 97 TIP3 OH2 2.0970000000 9.0123500000 1.5207800000 W1 97 0.0000000000 - 290 97 TIP3 H1 2.7129900000 9.6390700000 1.9002600000 W1 97 0.0000000000 - 291 97 TIP3 H2 1.2352600000 9.3283300000 1.7924300000 W1 97 0.0000000000 - 292 98 TIP3 OH2 7.7694600000 11.8129300000 6.5099700000 W1 98 0.0000000000 - 293 98 TIP3 H1 7.5284600000 12.7383700000 6.5515000000 W1 98 0.0000000000 - 294 98 TIP3 H2 7.0288200000 11.3540600000 6.9063600000 W1 98 0.0000000000 - 295 99 TIP3 OH2 8.2841200000 15.9622900000 12.8250800000 W1 99 0.0000000000 - 296 99 TIP3 H1 8.6465900000 16.8168500000 12.5915200000 W1 99 0.0000000000 - 297 99 TIP3 H2 8.8156400000 15.6704500000 13.5657100000 W1 99 0.0000000000 - 298 100 TIP3 OH2 6.4525400000 16.8346900000 6.0551900000 W1 100 0.0000000000 - 299 100 TIP3 H1 5.5025900000 16.9404300000 6.1065200000 W1 100 0.0000000000 - 300 100 TIP3 H2 6.8043500000 17.6554300000 6.3999400000 W1 100 0.0000000000 - 301 101 TIP3 OH2 11.8282000000 12.0613600000 12.5256400000 W1 101 0.0000000000 - 302 101 TIP3 H1 11.4023300000 11.8335300000 13.3520400000 W1 101 0.0000000000 - 303 101 TIP3 H2 12.4087800000 11.3225400000 12.3431700000 W1 101 0.0000000000 - 304 102 TIP3 OH2 14.0310900000 12.9904100000 1.5995400000 W1 102 0.0000000000 - 305 102 TIP3 H1 14.3844000000 12.6103900000 2.4038900000 W1 102 0.0000000000 - 306 102 TIP3 H2 13.0824400000 12.8968900000 1.6864700000 W1 102 0.0000000000 - 307 103 TIP3 OH2 14.4866200000 16.6133100000 14.9951200000 W1 103 0.0000000000 - 308 103 TIP3 H1 13.8849400000 16.0576000000 14.4997500000 W1 103 0.0000000000 - 309 103 TIP3 H2 14.7679900000 17.2802900000 14.3688600000 W1 103 0.0000000000 - 310 104 TIP3 OH2 18.5345300000 17.4696600000 1.8005600000 W1 104 0.0000000000 - 311 104 TIP3 H1 19.2783200000 18.0557100000 1.6607200000 W1 104 0.0000000000 - 312 104 TIP3 H2 17.8403400000 18.0382400000 2.1338000000 W1 104 0.0000000000 - 313 105 TIP3 OH2 2.6092100000 3.8460800000 14.4023800000 W1 105 0.0000000000 - 314 105 TIP3 H1 1.7164400000 4.1846200000 14.3347800000 W1 105 0.0000000000 - 315 105 TIP3 H2 2.5104900000 2.9906900000 14.8204600000 W1 105 0.0000000000 - 316 106 TIP3 OH2 14.8970200000 11.6626100000 3.8263300000 W1 106 0.0000000000 - 317 106 TIP3 H1 14.6197800000 10.9345400000 4.3824400000 W1 106 0.0000000000 - 318 106 TIP3 H2 15.8243200000 11.7818100000 4.0315900000 W1 106 0.0000000000 - 319 107 TIP3 OH2 2.2604100000 15.6505200000 12.8373200000 W1 107 0.0000000000 - 320 107 TIP3 H1 2.4774400000 14.7187600000 12.8062900000 W1 107 0.0000000000 - 321 107 TIP3 H2 2.5067600000 15.9250200000 13.7206000000 W1 107 0.0000000000 - 322 108 TIP3 OH2 8.1218700000 14.1020200000 0.0465400000 W1 108 0.0000000000 - 323 108 TIP3 H1 8.3608500000 13.3538300000 -0.5005700000 W1 108 0.0000000000 - 324 108 TIP3 H2 7.8530000000 13.7141900000 0.8793200000 W1 108 0.0000000000 - 325 109 TIP3 OH2 7.0589300000 13.6724000000 2.5028000000 W1 109 0.0000000000 - 326 109 TIP3 H1 7.2057300000 13.1523800000 3.2928900000 W1 109 0.0000000000 - 327 109 TIP3 H2 7.0561000000 14.5791600000 2.8093900000 W1 109 0.0000000000 - 328 110 TIP3 OH2 3.5120400000 10.9247300000 3.0133400000 W1 110 0.0000000000 - 329 110 TIP3 H1 2.8259700000 11.2769800000 3.5803100000 W1 110 0.0000000000 - 330 110 TIP3 H2 4.0348300000 11.6876900000 2.7667700000 W1 110 0.0000000000 - 331 111 TIP3 OH2 11.3435500000 3.5871100000 13.2922400000 W1 111 0.0000000000 - 332 111 TIP3 H1 12.0423400000 3.6609800000 13.9422100000 W1 111 0.0000000000 - 333 111 TIP3 H2 10.9626900000 2.7226100000 13.4465300000 W1 111 0.0000000000 - 334 112 TIP3 OH2 12.1280400000 3.2392800000 4.3894700000 W1 112 0.0000000000 - 335 112 TIP3 H1 12.3478700000 3.7108200000 3.5860100000 W1 112 0.0000000000 - 336 112 TIP3 H2 12.6864400000 3.6335400000 5.0595300000 W1 112 0.0000000000 - 337 113 TIP3 OH2 9.7966500000 15.3697600000 3.2522200000 W1 113 0.0000000000 - 338 113 TIP3 H1 8.9802600000 15.8667300000 3.3046500000 W1 113 0.0000000000 - 339 113 TIP3 H2 10.3262800000 15.8451100000 2.6121000000 W1 113 0.0000000000 - 340 114 TIP3 OH2 9.3280300000 4.9671600000 5.2243100000 W1 114 0.0000000000 - 341 114 TIP3 H1 10.1402900000 5.4714800000 5.2704800000 W1 114 0.0000000000 - 342 114 TIP3 H2 9.0833300000 4.8221300000 6.1382700000 W1 114 0.0000000000 - 343 115 TIP3 OH2 9.8636700000 5.9534300000 14.4089700000 W1 115 0.0000000000 - 344 115 TIP3 H1 9.9827000000 6.5269700000 15.1660100000 W1 115 0.0000000000 - 345 115 TIP3 H2 10.5191300000 5.2653700000 14.5237500000 W1 115 0.0000000000 - 346 116 TIP3 OH2 10.2117000000 2.0484600000 6.1624200000 W1 116 0.0000000000 - 347 116 TIP3 H1 9.8650500000 2.6655200000 6.8068500000 W1 116 0.0000000000 - 348 116 TIP3 H2 10.8703900000 2.5490300000 5.6809700000 W1 116 0.0000000000 - 349 117 TIP3 OH2 7.1349600000 16.4134800000 3.2339100000 W1 117 0.0000000000 - 350 117 TIP3 H1 7.2958300000 17.2132300000 2.7331700000 W1 117 0.0000000000 - 351 117 TIP3 H2 6.9377400000 16.7200800000 4.1189700000 W1 117 0.0000000000 - 352 118 TIP3 OH2 5.8694000000 3.1114000000 2.8496700000 W1 118 0.0000000000 - 353 118 TIP3 H1 5.7858800000 3.9997100000 3.1963100000 W1 118 0.0000000000 - 354 118 TIP3 H2 6.7594300000 2.8460700000 3.0813500000 W1 118 0.0000000000 - 355 119 TIP3 OH2 16.0682500000 3.8604600000 15.2439400000 W1 119 0.0000000000 - 356 119 TIP3 H1 15.1518300000 4.1226300000 15.1563100000 W1 119 0.0000000000 - 357 119 TIP3 H2 16.4037500000 3.8573600000 14.3474700000 W1 119 0.0000000000 - 358 120 TIP3 OH2 14.6703500000 7.6105600000 9.3396700000 W1 120 0.0000000000 - 359 120 TIP3 H1 13.8727900000 7.1955800000 9.0111700000 W1 120 0.0000000000 - 360 120 TIP3 H2 15.1154600000 6.9199300000 9.8307200000 W1 120 0.0000000000 - 361 121 TIP3 OH2 4.1279300000 13.5386200000 1.9101200000 W1 121 0.0000000000 - 362 121 TIP3 H1 4.7200800000 14.2381000000 2.1863600000 W1 121 0.0000000000 - 363 121 TIP3 H2 4.5872300000 13.1055700000 1.1905800000 W1 121 0.0000000000 - 364 122 TIP3 OH2 2.4438500000 6.2029200000 1.0260600000 W1 122 0.0000000000 - 365 122 TIP3 H1 2.3991100000 7.1422300000 1.2047600000 W1 122 0.0000000000 - 366 122 TIP3 H2 1.5561700000 5.9674100000 0.7562700000 W1 122 0.0000000000 - 367 123 TIP3 OH2 15.7568100000 16.8668100000 10.9620200000 W1 123 0.0000000000 - 368 123 TIP3 H1 15.6012400000 17.5452500000 10.3049500000 W1 123 0.0000000000 - 369 123 TIP3 H2 16.6894500000 16.9387400000 11.1650800000 W1 123 0.0000000000 - 370 124 TIP3 OH2 3.2520500000 0.9845800000 9.6991600000 W1 124 0.0000000000 - 371 124 TIP3 H1 3.0230300000 1.0438300000 8.7716600000 W1 124 0.0000000000 - 372 124 TIP3 H2 2.8093900000 0.1931300000 10.0055700000 W1 124 0.0000000000 - 373 125 TIP3 OH2 2.1823800000 14.9252900000 5.8597400000 W1 125 0.0000000000 - 374 125 TIP3 H1 1.3502400000 15.3975600000 5.8868800000 W1 125 0.0000000000 - 375 125 TIP3 H2 2.7282100000 15.4350500000 5.2610500000 W1 125 0.0000000000 - 376 126 TIP3 OH2 1.4707500000 17.5376600000 17.1895400000 W1 126 0.0000000000 - 377 126 TIP3 H1 2.0109700000 17.3210600000 17.9494600000 W1 126 0.0000000000 - 378 126 TIP3 H2 0.9895500000 16.7322600000 16.9997900000 W1 126 0.0000000000 - 379 127 TIP3 OH2 6.0680900000 16.4571000000 18.8099600000 W1 127 0.0000000000 - 380 127 TIP3 H1 6.8358100000 15.9981800000 19.1508800000 W1 127 0.0000000000 - 381 127 TIP3 H2 6.0467100000 16.2310800000 17.8800800000 W1 127 0.0000000000 - 382 128 TIP3 OH2 10.1600500000 15.9651600000 0.1851400000 W1 128 0.0000000000 - 383 128 TIP3 H1 9.5161500000 15.3340200000 0.5065100000 W1 128 0.0000000000 - 384 128 TIP3 H2 10.9218800000 15.4339600000 -0.0465100000 W1 128 0.0000000000 - 385 129 TIP3 OH2 12.6449600000 14.8372100000 17.5391100000 W1 129 0.0000000000 - 386 129 TIP3 H1 12.2939100000 13.9805100000 17.7821500000 W1 129 0.0000000000 - 387 129 TIP3 H2 13.3712800000 14.9798800000 18.1460100000 W1 129 0.0000000000 - 388 130 TIP3 OH2 14.7643400000 15.7821500000 0.4189400000 W1 130 0.0000000000 - 389 130 TIP3 H1 15.0473800000 14.9876700000 0.8716300000 W1 130 0.0000000000 - 390 130 TIP3 H2 15.5041300000 16.0152500000 -0.1419500000 W1 130 0.0000000000 - 391 131 TIP3 OH2 1.3777000000 11.3480700000 18.1439700000 W1 131 0.0000000000 - 392 131 TIP3 H1 1.5217500000 10.4461400000 17.8576400000 W1 131 0.0000000000 - 393 131 TIP3 H2 0.6054400000 11.6342800000 17.6562000000 W1 131 0.0000000000 - 394 132 TIP3 OH2 5.7190700000 11.6916400000 0.2764300000 W1 132 0.0000000000 - 395 132 TIP3 H1 5.7834800000 10.8976000000 0.8070700000 W1 132 0.0000000000 - 396 132 TIP3 H2 6.3719900000 11.5729200000 -0.4133700000 W1 132 0.0000000000 - 397 133 TIP3 OH2 8.0333100000 11.3178800000 17.5766100000 W1 133 0.0000000000 - 398 133 TIP3 H1 7.7046900000 11.5886900000 16.7193500000 W1 133 0.0000000000 - 399 133 TIP3 H2 8.1851300000 10.3768600000 17.4891100000 W1 133 0.0000000000 - 400 134 TIP3 OH2 11.0714100000 12.7388100000 0.0122300000 W1 134 0.0000000000 - 401 134 TIP3 H1 10.8028200000 12.9190200000 0.9131200000 W1 134 0.0000000000 - 402 134 TIP3 H2 10.8649700000 11.8134300000 -0.1191900000 W1 134 0.0000000000 - 403 135 TIP3 OH2 13.7678300000 11.2336100000 14.9598400000 W1 135 0.0000000000 - 404 135 TIP3 H1 14.5133100000 11.8219800000 14.8402400000 W1 135 0.0000000000 - 405 135 TIP3 H2 13.0105100000 11.8155800000 15.0231500000 W1 135 0.0000000000 - 406 136 TIP3 OH2 2.2103500000 8.5484000000 17.5639000000 W1 136 0.0000000000 - 407 136 TIP3 H1 2.6184700000 7.6910600000 17.4429600000 W1 136 0.0000000000 - 408 136 TIP3 H2 1.9501100000 8.5625300000 18.4849300000 W1 136 0.0000000000 - 409 137 TIP3 OH2 6.8684500000 9.6642600000 2.5822300000 W1 137 0.0000000000 - 410 137 TIP3 H1 6.4086500000 9.1800900000 3.2680800000 W1 137 0.0000000000 - 411 137 TIP3 H2 7.1233200000 8.9958000000 1.9462800000 W1 137 0.0000000000 - 412 138 TIP3 OH2 6.1573800000 7.5569700000 14.9381900000 W1 138 0.0000000000 - 413 138 TIP3 H1 5.5389900000 8.2316300000 15.2186600000 W1 138 0.0000000000 - 414 138 TIP3 H2 6.5015000000 7.8783600000 14.1048100000 W1 138 0.0000000000 - 415 139 TIP3 OH2 7.9394900000 7.9074400000 0.8445500000 W1 139 0.0000000000 - 416 139 TIP3 H1 7.7589900000 7.7525600000 -0.0826200000 W1 139 0.0000000000 - 417 139 TIP3 H2 8.8895400000 8.0153100000 0.8893400000 W1 139 0.0000000000 - 418 140 TIP3 OH2 11.1772000000 10.0285000000 18.2156700000 W1 140 0.0000000000 - 419 140 TIP3 H1 12.1303200000 10.1124100000 18.1882700000 W1 140 0.0000000000 - 420 140 TIP3 H2 11.0166600000 9.3166800000 18.8351600000 W1 140 0.0000000000 - 421 141 TIP3 OH2 17.3293200000 10.2618600000 0.2903600000 W1 141 0.0000000000 - 422 141 TIP3 H1 17.0558000000 9.8374100000 -0.5228100000 W1 141 0.0000000000 - 423 141 TIP3 H2 17.3687300000 11.1933100000 0.0734000000 W1 141 0.0000000000 - 424 142 TIP3 OH2 6.4967500000 4.9120500000 16.0205000000 W1 142 0.0000000000 - 425 142 TIP3 H1 6.6468400000 4.1831800000 15.4184700000 W1 142 0.0000000000 - 426 142 TIP3 H2 6.4989900000 5.6892200000 15.4617200000 W1 142 0.0000000000 - 427 143 TIP3 OH2 6.9093200000 3.2816300000 13.5132400000 W1 143 0.0000000000 - 428 143 TIP3 H1 7.4450700000 3.7333000000 12.8611700000 W1 143 0.0000000000 - 429 143 TIP3 H2 6.0572800000 3.1736100000 13.0906500000 W1 143 0.0000000000 - 430 144 TIP3 OH2 8.4911600000 8.7212500000 13.7527600000 W1 144 0.0000000000 - 431 144 TIP3 H1 9.2416400000 8.5650000000 13.1795400000 W1 144 0.0000000000 - 432 144 TIP3 H2 8.1519900000 9.5729100000 13.4773100000 W1 144 0.0000000000 - 433 145 TIP3 OH2 12.9067800000 6.5364300000 18.7812900000 W1 145 0.0000000000 - 434 145 TIP3 H1 13.0989100000 5.6053700000 18.6697400000 W1 145 0.0000000000 - 435 145 TIP3 H2 13.7644100000 6.9613800000 18.7708300000 W1 145 0.0000000000 - 436 146 TIP3 OH2 14.2235000000 9.3249500000 16.8585600000 W1 146 0.0000000000 - 437 146 TIP3 H1 13.9420000000 10.0344100000 16.2809400000 W1 146 0.0000000000 - 438 146 TIP3 H2 15.1659300000 9.2522500000 16.7076800000 W1 146 0.0000000000 - 439 147 TIP3 OH2 4.9753800000 6.1104000000 17.9320600000 W1 147 0.0000000000 - 440 147 TIP3 H1 4.2082800000 5.5778800000 17.7218200000 W1 147 0.0000000000 - 441 147 TIP3 H2 5.6542800000 5.8004400000 17.3326900000 W1 147 0.0000000000 - 442 148 TIP3 OH2 7.7148700000 0.7382000000 13.9446000000 W1 148 0.0000000000 - 443 148 TIP3 H1 7.6168300000 1.6845200000 13.8392200000 W1 148 0.0000000000 - 444 148 TIP3 H2 6.9724900000 0.3655800000 13.4689500000 W1 148 0.0000000000 - 445 149 TIP3 OH2 8.9789200000 5.0597400000 17.5084400000 W1 149 0.0000000000 - 446 149 TIP3 H1 8.7434600000 4.8404100000 18.4099300000 W1 149 0.0000000000 - 447 149 TIP3 H2 8.1956100000 4.8528600000 16.9986900000 W1 149 0.0000000000 - 448 150 TIP3 OH2 11.6945800000 4.1870900000 16.5837900000 W1 150 0.0000000000 - 449 150 TIP3 H1 10.7471200000 4.2190600000 16.7161200000 W1 150 0.0000000000 - 450 150 TIP3 H2 12.0072500000 3.5618000000 17.2376100000 W1 150 0.0000000000 - 451 151 TIP3 OH2 13.3287300000 2.8212000000 18.5889800000 W1 151 0.0000000000 - 452 151 TIP3 H1 13.2319100000 1.8689300000 18.5831700000 W1 151 0.0000000000 - 453 151 TIP3 H2 13.0070400000 3.0898800000 19.4495300000 W1 151 0.0000000000 - 454 152 TIP3 OH2 3.1556600000 4.0307800000 17.6365300000 W1 152 0.0000000000 - 455 152 TIP3 H1 3.3674000000 3.3243900000 17.0262800000 W1 152 0.0000000000 - 456 152 TIP3 H2 3.0444100000 3.5933800000 18.4806500000 W1 152 0.0000000000 - 457 153 TIP3 OH2 7.9366800000 0.0319400000 16.6158800000 W1 153 0.0000000000 - 458 153 TIP3 H1 8.6485200000 -0.6078400000 16.6017900000 W1 153 0.0000000000 - 459 153 TIP3 H2 7.8357200000 0.2987700000 15.7021900000 W1 153 0.0000000000 - 460 154 TIP3 OH2 8.2904300000 1.7147800000 18.6695100000 W1 154 0.0000000000 - 461 154 TIP3 H1 8.1586500000 1.2391600000 17.8493600000 W1 154 0.0000000000 - 462 154 TIP3 H2 7.6911700000 2.4591400000 18.6142200000 W1 154 0.0000000000 - 463 155 TIP3 OH2 7.8366600000 18.5978100000 1.8459100000 W1 155 0.0000000000 - 464 155 TIP3 H1 8.7697300000 18.7556800000 1.9897500000 W1 155 0.0000000000 - 465 155 TIP3 H2 7.5725400000 19.2731100000 1.2210600000 W1 155 0.0000000000 - 466 156 TIP3 OH2 1.4051500000 13.2341900000 1.3287200000 W1 156 0.0000000000 - 467 156 TIP3 H1 2.3190700000 13.3130800000 1.6021100000 W1 156 0.0000000000 - 468 156 TIP3 H2 1.4124600000 12.5471500000 0.6622800000 W1 156 0.0000000000 - 469 157 TIP3 OH2 0.0542100000 18.6270400000 6.4061100000 W1 157 0.0000000000 - 470 157 TIP3 H1 -0.5930800000 18.1652100000 5.8732300000 W1 157 0.0000000000 - 471 157 TIP3 H2 0.4086700000 17.9553700000 6.9887300000 W1 157 0.0000000000 - 472 158 TIP3 OH2 0.9241300000 16.7077400000 8.2107300000 W1 158 0.0000000000 - 473 158 TIP3 H1 0.5898100000 15.8274700000 8.3827500000 W1 158 0.0000000000 - 474 158 TIP3 H2 1.1463700000 17.0532400000 9.0752900000 W1 158 0.0000000000 - 475 159 TIP3 OH2 18.4726100000 17.5173800000 11.1912100000 W1 159 0.0000000000 - 476 159 TIP3 H1 18.4512800000 17.7022200000 12.1301500000 W1 159 0.0000000000 - 477 159 TIP3 H2 19.1632300000 18.0857800000 10.8503500000 W1 159 0.0000000000 - 478 160 TIP3 OH2 18.0359000000 17.0844900000 14.1131200000 W1 160 0.0000000000 - 479 160 TIP3 H1 17.5487700000 16.3489000000 13.7418600000 W1 160 0.0000000000 - 480 160 TIP3 H2 18.5851700000 16.6908800000 14.7910600000 W1 160 0.0000000000 - 481 161 TIP3 OH2 16.4866300000 12.8743000000 18.7511500000 W1 161 0.0000000000 - 482 161 TIP3 H1 15.6207400000 12.7692700000 19.1453800000 W1 161 0.0000000000 - 483 161 TIP3 H2 16.8632200000 13.6326300000 19.1976200000 W1 161 0.0000000000 - 484 162 TIP3 OH2 17.7876000000 11.1306700000 4.2654000000 W1 162 0.0000000000 - 485 162 TIP3 H1 18.6377400000 11.5517600000 4.3925600000 W1 162 0.0000000000 - 486 162 TIP3 H2 17.7931100000 10.3906800000 4.8725400000 W1 162 0.0000000000 - 487 163 TIP3 OH2 18.1821600000 9.1844100000 6.0889700000 W1 163 0.0000000000 - 488 163 TIP3 H1 17.4556200000 8.7046700000 6.4867300000 W1 163 0.0000000000 - 489 163 TIP3 H2 18.7634900000 9.3898800000 6.8211300000 W1 163 0.0000000000 - 490 164 TIP3 OH2 17.9412800000 11.9691600000 11.0367300000 W1 164 0.0000000000 - 491 164 TIP3 H1 18.7747000000 11.5911600000 10.7560900000 W1 164 0.0000000000 - 492 164 TIP3 H2 18.0533100000 12.9122800000 10.9176400000 W1 164 0.0000000000 - 493 165 TIP3 OH2 16.4275100000 14.8469100000 13.3435700000 W1 165 0.0000000000 - 494 165 TIP3 H1 15.7800400000 15.1720600000 13.9690900000 W1 165 0.0000000000 - 495 165 TIP3 H2 15.9099100000 14.4066800000 12.6694000000 W1 165 0.0000000000 - 496 166 TIP3 OH2 18.4504700000 9.0852600000 2.4801000000 W1 166 0.0000000000 - 497 166 TIP3 H1 17.9285800000 9.4416700000 1.7611900000 W1 166 0.0000000000 - 498 166 TIP3 H2 18.4173900000 9.7600400000 3.1581900000 W1 166 0.0000000000 - 499 167 TIP3 OH2 16.7993700000 6.3248200000 1.0308100000 W1 167 0.0000000000 - 500 167 TIP3 H1 16.8958100000 6.9915200000 0.3507800000 W1 167 0.0000000000 - 501 167 TIP3 H2 16.6593300000 5.5094500000 0.5493600000 W1 167 0.0000000000 - 502 168 TIP3 OH2 15.9688400000 7.7050600000 6.6518400000 W1 168 0.0000000000 - 503 168 TIP3 H1 15.8187200000 6.7599200000 6.6316200000 W1 168 0.0000000000 - 504 168 TIP3 H2 15.6152900000 7.9862000000 7.4957500000 W1 168 0.0000000000 - 505 169 TIP3 OH2 1.0040800000 9.7832800000 10.6622200000 W1 169 0.0000000000 - 506 169 TIP3 H1 1.1883700000 9.7014500000 9.7265100000 W1 169 0.0000000000 - 507 169 TIP3 H2 1.8533700000 9.6589800000 11.0858600000 W1 169 0.0000000000 - 508 170 TIP3 OH2 16.8251300000 9.6753900000 16.2906700000 W1 170 0.0000000000 - 509 170 TIP3 H1 17.4078600000 8.9406200000 16.4823900000 W1 170 0.0000000000 - 510 170 TIP3 H2 17.3890600000 10.4474200000 16.3372500000 W1 170 0.0000000000 - 511 171 TIP3 OH2 18.3218400000 7.5779700000 16.9752100000 W1 171 0.0000000000 - 512 171 TIP3 H1 17.4585100000 7.1991800000 16.8096800000 W1 171 0.0000000000 - 513 171 TIP3 H2 18.9262100000 6.8394500000 16.9007900000 W1 171 0.0000000000 - 514 172 TIP3 OH2 16.0467500000 3.7328000000 0.1483600000 W1 172 0.0000000000 - 515 172 TIP3 H1 16.6573300000 3.3614800000 0.7851800000 W1 172 0.0000000000 - 516 172 TIP3 H2 15.2099000000 3.3114900000 0.3443600000 W1 172 0.0000000000 - 517 173 TIP3 OH2 15.6793200000 5.2876400000 5.1143500000 W1 173 0.0000000000 - 518 173 TIP3 H1 15.9590300000 4.3806800000 5.2385200000 W1 173 0.0000000000 - 519 173 TIP3 H2 16.4384900000 5.7217900000 4.7252700000 W1 173 0.0000000000 - 520 174 TIP3 OH2 16.2911500000 5.8693800000 10.5502400000 W1 174 0.0000000000 - 521 174 TIP3 H1 17.2239500000 6.0813700000 10.5158400000 W1 174 0.0000000000 - 522 174 TIP3 H2 16.0559000000 5.9705900000 11.4725400000 W1 174 0.0000000000 - 523 175 TIP3 OH2 16.3203400000 6.6059100000 13.3261800000 W1 175 0.0000000000 - 524 175 TIP3 H1 15.4774700000 6.8739500000 13.6921600000 W1 175 0.0000000000 - 525 175 TIP3 H2 16.7627700000 7.4281000000 13.1152900000 W1 175 0.0000000000 - 526 176 TIP3 OH2 0.6015600000 5.0537800000 16.8031000000 W1 176 0.0000000000 - 527 176 TIP3 H1 1.5210500000 4.9316100000 17.0394100000 W1 176 0.0000000000 - 528 176 TIP3 H2 0.1520100000 4.3037500000 17.1924500000 W1 176 0.0000000000 - 529 177 TIP3 OH2 18.6035000000 0.5859300000 18.6796800000 W1 177 0.0000000000 - 530 177 TIP3 H1 18.9532000000 -0.0677200000 18.0741500000 W1 177 0.0000000000 - 531 177 TIP3 H2 18.7504500000 1.4233400000 18.2399400000 W1 177 0.0000000000 - 532 178 TIP3 OH2 16.2928000000 2.5505700000 5.1625500000 W1 178 0.0000000000 - 533 178 TIP3 H1 16.4753000000 2.1017200000 5.9880500000 W1 178 0.0000000000 - 534 178 TIP3 H2 15.6930900000 1.9660100000 4.6990100000 W1 178 0.0000000000 - 535 179 TIP3 OH2 1.8228100000 3.3659400000 9.6943900000 W1 179 0.0000000000 - 536 179 TIP3 H1 2.2679700000 2.5741900000 9.9963600000 W1 179 0.0000000000 - 537 179 TIP3 H2 2.2891100000 4.0824600000 10.1249500000 W1 179 0.0000000000 - 538 180 TIP3 OH2 0.1268400000 6.3652400000 10.7634100000 W1 180 0.0000000000 - 539 180 TIP3 H1 0.6188200000 6.1442900000 9.9726100000 W1 180 0.0000000000 - 540 180 TIP3 H2 0.4889300000 7.2055800000 11.0443600000 W1 180 0.0000000000 - 541 181 TIP3 OH2 18.1232200000 2.6953900000 17.0288100000 W1 181 0.0000000000 - 542 181 TIP3 H1 17.2057900000 2.9661000000 16.9931600000 W1 181 0.0000000000 - 543 181 TIP3 H2 18.2461600000 2.1602300000 16.2447800000 W1 181 0.0000000000 - 544 182 TIP3 OH2 18.1594200000 2.6183800000 1.6905800000 W1 182 0.0000000000 - 545 182 TIP3 H1 18.5716800000 1.8969500000 1.2153800000 W1 182 0.0000000000 - 546 182 TIP3 H2 18.8410700000 3.2878400000 1.7490100000 W1 182 0.0000000000 - 547 183 TIP3 OH2 0.4404900000 2.6231500000 4.8176500000 W1 183 0.0000000000 - 548 183 TIP3 H1 -0.4846700000 2.8318100000 4.6882000000 W1 183 0.0000000000 - 549 183 TIP3 H2 0.8944800000 3.1072300000 4.1278800000 W1 183 0.0000000000 - 550 184 TIP3 OH2 15.2112100000 17.6073200000 6.7633900000 W1 184 0.0000000000 - 551 184 TIP3 H1 15.8635000000 17.2595300000 6.1553000000 W1 184 0.0000000000 - 552 184 TIP3 H2 15.7215900000 18.0956400000 7.4093600000 W1 184 0.0000000000 - 553 185 TIP3 OH2 0.4040300000 1.3610500000 13.1619000000 W1 185 0.0000000000 - 554 185 TIP3 H1 -0.2609200000 1.1150800000 13.8049900000 W1 185 0.0000000000 - 555 185 TIP3 H2 -0.0388400000 1.9830900000 12.5847000000 W1 185 0.0000000000 - 556 186 TIP3 OH2 2.5959600000 14.5364600000 17.3064800000 W1 186 0.0000000000 - 557 186 TIP3 H1 1.7752100000 14.7111100000 16.8459500000 W1 186 0.0000000000 - 558 186 TIP3 H2 2.3437400000 14.4629300000 18.2269200000 W1 186 0.0000000000 - 559 187 TIP3 OH2 5.5502500000 15.5105800000 13.5648800000 W1 187 0.0000000000 - 560 187 TIP3 H1 5.1253600000 16.3204300000 13.2823400000 W1 187 0.0000000000 - 561 187 TIP3 H2 6.4545300000 15.5959900000 13.2628600000 W1 187 0.0000000000 - 562 188 TIP3 OH2 9.8613900000 16.9095800000 16.5242500000 W1 188 0.0000000000 - 563 188 TIP3 H1 10.0461400000 16.5761900000 17.4022800000 W1 188 0.0000000000 - 564 188 TIP3 H2 10.7078400000 17.2194400000 16.2021700000 W1 188 0.0000000000 - 565 189 TIP3 OH2 12.2064300000 18.1954700000 15.7683900000 W1 189 0.0000000000 - 566 189 TIP3 H1 12.8833200000 17.5627000000 15.5283100000 W1 189 0.0000000000 - 567 189 TIP3 H2 12.5283100000 18.5965200000 16.5757200000 W1 189 0.0000000000 - 568 190 TIP3 OH2 17.1238100000 0.7850200000 14.8478900000 W1 190 0.0000000000 - 569 190 TIP3 H1 16.3111600000 1.1100500000 14.4603600000 W1 190 0.0000000000 - 570 190 TIP3 H2 17.3566600000 0.0248700000 14.3148000000 W1 190 0.0000000000 - 571 191 TIP3 OH2 2.9519200000 18.7669700000 13.6124100000 W1 191 0.0000000000 - 572 191 TIP3 H1 2.2315600000 19.2070700000 13.1611800000 W1 191 0.0000000000 - 573 191 TIP3 H2 2.5863200000 18.5164400000 14.4608100000 W1 191 0.0000000000 - 574 192 TIP3 OH2 5.4191800000 18.3673600000 12.6421300000 W1 192 0.0000000000 - 575 192 TIP3 H1 4.5544000000 18.4392100000 13.0461400000 W1 192 0.0000000000 - 576 192 TIP3 H2 5.3640800000 18.9140900000 11.8583800000 W1 192 0.0000000000 - 577 193 TIP3 OH2 10.1297400000 18.2552500000 11.8177300000 W1 193 0.0000000000 - 578 193 TIP3 H1 9.6731400000 18.7842200000 11.1635700000 W1 193 0.0000000000 - 579 193 TIP3 H2 10.2925400000 18.8583900000 12.5429600000 W1 193 0.0000000000 - 580 194 TIP3 OH2 12.4573700000 17.1332100000 12.7627600000 W1 194 0.0000000000 - 581 194 TIP3 H1 11.5527400000 17.2982300000 12.4969700000 W1 194 0.0000000000 - 582 194 TIP3 H2 12.8862300000 17.9864300000 12.6971000000 W1 194 0.0000000000 - 583 195 TIP3 OH2 15.0615600000 18.7031200000 13.0575400000 W1 195 0.0000000000 - 584 195 TIP3 H1 14.8797600000 19.6190100000 12.8470300000 W1 195 0.0000000000 - 585 195 TIP3 H2 15.2383400000 18.2928300000 12.2110000000 W1 195 0.0000000000 - 586 196 TIP3 OH2 2.3667300000 17.3902200000 10.5225900000 W1 196 0.0000000000 - 587 196 TIP3 H1 2.3483300000 16.9647300000 11.3798200000 W1 196 0.0000000000 - 588 196 TIP3 H2 3.1715200000 17.0717200000 10.1138100000 W1 196 0.0000000000 - 589 197 TIP3 OH2 4.5080400000 16.1000900000 9.1775800000 W1 197 0.0000000000 - 590 197 TIP3 H1 4.2891100000 15.1838300000 9.3471800000 W1 197 0.0000000000 - 591 197 TIP3 H2 5.3322600000 16.2401300000 9.6437200000 W1 197 0.0000000000 - 592 198 TIP3 OH2 7.0452900000 16.5700200000 10.0263800000 W1 198 0.0000000000 - 593 198 TIP3 H1 7.2578600000 15.6819200000 9.7394700000 W1 198 0.0000000000 - 594 198 TIP3 H2 7.1098000000 16.5357900000 10.9807800000 W1 198 0.0000000000 - 595 199 TIP3 OH2 10.5536600000 2.2340800000 9.1707100000 W1 199 0.0000000000 - 596 199 TIP3 H1 9.8793400000 1.6046400000 9.4262900000 W1 199 0.0000000000 - 597 199 TIP3 H2 11.1175800000 1.7499700000 8.5675000000 W1 199 0.0000000000 - 598 200 TIP3 OH2 15.6963800000 0.3414800000 9.2834200000 W1 200 0.0000000000 - 599 200 TIP3 H1 16.3001400000 0.8890200000 8.7815200000 W1 200 0.0000000000 - 600 200 TIP3 H2 14.8265800000 0.6605200000 9.0428300000 W1 200 0.0000000000 - 601 201 TIP3 OH2 17.4234200000 1.4803500000 7.6165100000 W1 201 0.0000000000 - 602 201 TIP3 H1 18.0351700000 0.9659200000 7.0898700000 W1 201 0.0000000000 - 603 201 TIP3 H2 17.8057600000 2.3575600000 7.6399500000 W1 201 0.0000000000 - 604 202 TIP3 OH2 2.8804100000 0.8681100000 6.9927000000 W1 202 0.0000000000 - 605 202 TIP3 H1 2.1033900000 0.6336000000 6.4852900000 W1 202 0.0000000000 - 606 202 TIP3 H2 3.4107700000 0.0713200000 7.0015000000 W1 202 0.0000000000 - 607 203 TIP3 OH2 1.7167500000 0.6659200000 2.7963100000 W1 203 0.0000000000 - 608 203 TIP3 H1 2.1558200000 1.2769700000 2.2046600000 W1 203 0.0000000000 - 609 203 TIP3 H2 1.0829900000 1.2043300000 3.2703100000 W1 203 0.0000000000 - 610 204 TIP3 OH2 7.4596700000 0.7948200000 6.8060100000 W1 204 0.0000000000 - 611 204 TIP3 H1 8.3340100000 1.1832500000 6.7764400000 W1 204 0.0000000000 - 612 204 TIP3 H2 7.3237500000 0.5796000000 7.7287300000 W1 204 0.0000000000 - 613 205 TIP3 OH2 13.0165100000 0.8248000000 8.4551800000 W1 205 0.0000000000 - 614 205 TIP3 H1 13.0926700000 0.9199600000 7.5057800000 W1 205 0.0000000000 - 615 205 TIP3 H2 12.7414300000 -0.0829100000 8.5840900000 W1 205 0.0000000000 - 616 206 TIP3 OH2 14.3697700000 0.8505800000 4.1476800000 W1 206 0.0000000000 - 617 206 TIP3 H1 13.6668800000 1.4655000000 3.9378200000 W1 206 0.0000000000 - 618 206 TIP3 H2 13.9249100000 0.0132500000 4.2787700000 W1 206 0.0000000000 - 619 207 TIP3 OH2 1.6177000000 16.6141400000 3.6938200000 W1 207 0.0000000000 - 620 207 TIP3 H1 0.9326900000 16.5760300000 3.0263300000 W1 207 0.0000000000 - 621 207 TIP3 H2 1.6214200000 17.5269000000 3.9820300000 W1 207 0.0000000000 - 622 208 TIP3 OH2 3.5776600000 2.5820700000 1.2387200000 W1 208 0.0000000000 - 623 208 TIP3 H1 4.0690000000 1.9523100000 0.7112700000 W1 208 0.0000000000 - 624 208 TIP3 H2 4.2012900000 2.8780100000 1.9018400000 W1 208 0.0000000000 - 625 209 TIP3 OH2 8.6036700000 2.8752200000 3.6957700000 W1 209 0.0000000000 - 626 209 TIP3 H1 8.7818000000 2.2285400000 4.3786300000 W1 209 0.0000000000 - 627 209 TIP3 H2 8.5502900000 3.7089900000 4.1628800000 W1 209 0.0000000000 - 628 210 TIP3 OH2 10.4820500000 17.8236300000 2.0914400000 W1 210 0.0000000000 - 629 210 TIP3 H1 11.3480700000 18.1903700000 1.9132600000 W1 210 0.0000000000 - 630 210 TIP3 H2 10.2353300000 17.3844300000 1.2775200000 W1 210 0.0000000000 - 631 211 TIP3 OH2 17.1910100000 17.3866600000 4.7705500000 W1 211 0.0000000000 - 632 211 TIP3 H1 16.9967200000 16.6388700000 4.2055100000 W1 211 0.0000000000 - 633 211 TIP3 H2 17.1520200000 18.1446700000 4.1873400000 W1 211 0.0000000000 - 634 212 TIP3 OH2 2.8382100000 1.3823000000 16.5103200000 W1 212 0.0000000000 - 635 212 TIP3 H1 2.4720300000 0.6165600000 16.9527900000 W1 212 0.0000000000 - 636 212 TIP3 H2 3.7510600000 1.4113200000 16.7968300000 W1 212 0.0000000000 - 637 213 TIP3 OH2 4.8112900000 0.7327400000 18.0460300000 W1 213 0.0000000000 - 638 213 TIP3 H1 5.7096500000 0.4587600000 17.8613700000 W1 213 0.0000000000 - 639 213 TIP3 H2 4.4246000000 -0.0096600000 18.5102900000 W1 213 0.0000000000 - 640 214 TIP3 OH2 3.4358200000 17.5342200000 0.7190300000 W1 214 0.0000000000 - 641 214 TIP3 H1 3.1682800000 17.8205100000 1.5923400000 W1 214 0.0000000000 - 642 214 TIP3 H2 4.2070800000 16.9881400000 0.8712800000 W1 214 0.0000000000 - 643 215 TIP3 OH2 13.2325200000 0.0652700000 18.2283100000 W1 215 0.0000000000 - 644 215 TIP3 H1 13.3092400000 -0.3606600000 19.0820800000 W1 215 0.0000000000 - 645 215 TIP3 H2 14.1261800000 0.0787400000 17.8856600000 W1 215 0.0000000000 - 646 216 TIP3 OH2 16.4086300000 16.1379000000 16.9207300000 W1 216 0.0000000000 - 647 216 TIP3 H1 15.6268200000 15.9517000000 16.4007900000 W1 216 0.0000000000 - 648 216 TIP3 H2 16.3366200000 17.0673300000 17.1379800000 W1 216 0.0000000000 - 649 217 TIP3 OH2 22.1163000000 8.8936200000 11.9632600000 W2 3 0.0000000000 - 650 217 TIP3 H1 22.1575100000 8.2679500000 12.6865000000 W2 3 0.0000000000 - 651 217 TIP3 H2 22.8190700000 9.5174800000 12.1453000000 W2 3 0.0000000000 - 652 218 TIP3 OH2 23.0396100000 13.3435100000 10.4981700000 W2 5 0.0000000000 - 653 218 TIP3 H1 22.6701300000 12.5415600000 10.1286000000 W2 5 0.0000000000 - 654 218 TIP3 H2 23.9807200000 13.1750000000 10.5445100000 W2 5 0.0000000000 - 655 219 TIP3 OH2 19.6496600000 7.0037700000 5.8910500000 W2 6 0.0000000000 - 656 219 TIP3 H1 19.2020000000 7.8496400000 5.8727000000 W2 6 0.0000000000 - 657 219 TIP3 H2 19.0887800000 6.4241900000 5.3755600000 W2 6 0.0000000000 - 658 220 TIP3 OH2 20.3602700000 9.1657300000 8.0168500000 W2 7 0.0000000000 - 659 220 TIP3 H1 20.5736200000 8.3958900000 8.5441500000 W2 7 0.0000000000 - 660 220 TIP3 H2 21.0980300000 9.2554000000 7.4136100000 W2 7 0.0000000000 - 661 221 TIP3 OH2 24.4327700000 4.2074300000 8.3763300000 W2 12 0.0000000000 - 662 221 TIP3 H1 24.4758800000 5.0672800000 7.9579600000 W2 12 0.0000000000 - 663 221 TIP3 H2 23.9751800000 3.6549000000 7.7426500000 W2 12 0.0000000000 - 664 222 TIP3 OH2 21.0529200000 6.6040100000 9.1384700000 W2 14 0.0000000000 - 665 222 TIP3 H1 21.7065800000 6.0541800000 9.5704800000 W2 14 0.0000000000 - 666 222 TIP3 H2 21.0768500000 6.3299100000 8.2216700000 W2 14 0.0000000000 - 667 223 TIP3 OH2 26.2093700000 8.1541400000 8.3536200000 W2 15 0.0000000000 - 668 223 TIP3 H1 26.8254700000 7.6276800000 8.8630200000 W2 15 0.0000000000 - 669 223 TIP3 H2 25.6232500000 7.5140100000 7.9499800000 W2 15 0.0000000000 - 670 224 TIP3 OH2 23.2429600000 3.1252700000 12.4504100000 W2 17 0.0000000000 - 671 224 TIP3 H1 23.0241300000 3.6553300000 11.6840100000 W2 17 0.0000000000 - 672 224 TIP3 H2 22.5750500000 3.3518200000 13.0975500000 W2 17 0.0000000000 - 673 225 TIP3 OH2 25.8121000000 10.8008400000 12.7377800000 W2 19 0.0000000000 - 674 225 TIP3 H1 25.0720100000 11.3989900000 12.8413000000 W2 19 0.0000000000 - 675 225 TIP3 H2 26.5260500000 11.3548000000 12.4221400000 W2 19 0.0000000000 - 676 226 TIP3 OH2 22.8366900000 5.0174500000 10.4026300000 W2 21 0.0000000000 - 677 226 TIP3 H1 23.4503200000 5.6502100000 10.7758700000 W2 21 0.0000000000 - 678 226 TIP3 H2 23.3487600000 4.5449500000 9.7463200000 W2 21 0.0000000000 - 679 227 TIP3 OH2 24.2195300000 12.7651400000 13.5249300000 W2 22 0.0000000000 - 680 227 TIP3 H1 24.2142900000 13.6444900000 13.1468600000 W2 22 0.0000000000 - 681 227 TIP3 H2 23.3659400000 12.6815500000 13.9499200000 W2 22 0.0000000000 - 682 228 TIP3 OH2 20.3406200000 12.4359300000 4.3068600000 W2 23 0.0000000000 - 683 228 TIP3 H1 20.0687100000 12.6650300000 3.4181500000 W2 23 0.0000000000 - 684 228 TIP3 H2 20.3861900000 13.2738100000 4.7673900000 W2 23 0.0000000000 - 685 229 TIP3 OH2 24.5870600000 10.1082900000 7.2375700000 W2 35 0.0000000000 - 686 229 TIP3 H1 24.2565800000 9.7376300000 6.4192700000 W2 35 0.0000000000 - 687 229 TIP3 H2 25.1754700000 9.4376900000 7.5844000000 W2 35 0.0000000000 - 688 230 TIP3 OH2 25.9538100000 13.5363500000 9.9187900000 W2 36 0.0000000000 - 689 230 TIP3 H1 25.8589400000 12.9576600000 9.1622500000 W2 36 0.0000000000 - 690 230 TIP3 H2 26.6831700000 13.1649200000 10.4150700000 W2 36 0.0000000000 - 691 231 TIP3 OH2 24.9536100000 8.8768500000 10.8710700000 W2 37 0.0000000000 - 692 231 TIP3 H1 25.5188600000 8.9982700000 10.1081900000 W2 37 0.0000000000 - 693 231 TIP3 H2 25.2725000000 9.5143500000 11.5099200000 W2 37 0.0000000000 - 694 232 TIP3 OH2 25.8336800000 13.2761200000 15.5882600000 W2 39 0.0000000000 - 695 232 TIP3 H1 25.5224300000 14.0584400000 16.0435800000 W2 39 0.0000000000 - 696 232 TIP3 H2 25.1837000000 13.1230300000 14.9024600000 W2 39 0.0000000000 - 697 233 TIP3 OH2 22.7536700000 9.4742300000 14.8168300000 W2 41 0.0000000000 - 698 233 TIP3 H1 22.8239900000 10.1249100000 15.5153300000 W2 41 0.0000000000 - 699 233 TIP3 H2 21.8628900000 9.5769800000 14.4819200000 W2 41 0.0000000000 - 700 234 TIP3 OH2 24.0732700000 15.3476200000 16.3516400000 W2 43 0.0000000000 - 701 234 TIP3 H1 24.0808000000 15.2115900000 15.4041900000 W2 43 0.0000000000 - 702 234 TIP3 H2 23.1573100000 15.2304300000 16.6036400000 W2 43 0.0000000000 - 703 235 TIP3 OH2 23.5773300000 9.1777200000 4.8268500000 W2 45 0.0000000000 - 704 235 TIP3 H1 23.2854600000 9.9458900000 4.3359800000 W2 45 0.0000000000 - 705 235 TIP3 H2 22.9028500000 8.5183400000 4.6639900000 W2 45 0.0000000000 - 706 236 TIP3 OH2 19.6703400000 11.5406400000 13.6418300000 W2 47 0.0000000000 - 707 236 TIP3 H1 19.1691800000 11.5125800000 12.8268000000 W2 47 0.0000000000 - 708 236 TIP3 H2 19.6757100000 10.6349600000 13.9515600000 W2 47 0.0000000000 - 709 237 TIP3 OH2 19.4206100000 14.3210200000 10.5258500000 W2 48 0.0000000000 - 710 237 TIP3 H1 20.3666700000 14.1767200000 10.5068000000 W2 48 0.0000000000 - 711 237 TIP3 H2 19.3082400000 15.1053000000 11.0629700000 W2 48 0.0000000000 - 712 238 TIP3 OH2 22.6648200000 17.1219800000 6.6713200000 W2 52 0.0000000000 - 713 238 TIP3 H1 22.8168600000 16.7740200000 7.5499700000 W2 52 0.0000000000 - 714 238 TIP3 H2 21.8138600000 16.7657100000 6.4160400000 W2 52 0.0000000000 - 715 239 TIP3 OH2 21.9193900000 12.8641800000 14.6851100000 W2 56 0.0000000000 - 716 239 TIP3 H1 22.1355200000 12.5027400000 15.5446900000 W2 56 0.0000000000 - 717 239 TIP3 H2 21.0638600000 12.4895600000 14.4754600000 W2 56 0.0000000000 - 718 240 TIP3 OH2 24.5381900000 1.3342300000 10.6805300000 W2 57 0.0000000000 - 719 240 TIP3 H1 23.6765600000 1.2470500000 10.2728200000 W2 57 0.0000000000 - 720 240 TIP3 H2 24.5157600000 2.1902400000 11.1082900000 W2 57 0.0000000000 - 721 241 TIP3 OH2 24.6292000000 6.2996800000 11.7755500000 W2 62 0.0000000000 - 722 241 TIP3 H1 23.9874100000 6.2594100000 12.4845600000 W2 62 0.0000000000 - 723 241 TIP3 H2 24.6664000000 7.2261500000 11.5378500000 W2 62 0.0000000000 - 724 242 TIP3 OH2 24.6261100000 6.5206900000 6.6875500000 W2 63 0.0000000000 - 725 242 TIP3 H1 23.7334000000 6.1803000000 6.6289300000 W2 63 0.0000000000 - 726 242 TIP3 H2 25.0767700000 6.1437800000 5.9318700000 W2 63 0.0000000000 - 727 243 TIP3 OH2 22.3792500000 6.6200300000 13.6427500000 W2 67 0.0000000000 - 728 243 TIP3 H1 22.3411900000 7.0201900000 14.5114600000 W2 67 0.0000000000 - 729 243 TIP3 H2 21.8883600000 5.8032700000 13.7330400000 W2 67 0.0000000000 - 730 244 TIP3 OH2 25.7449900000 3.9942600000 0.4413500000 W2 68 0.0000000000 - 731 244 TIP3 H1 25.3140600000 3.5492700000 1.1710900000 W2 68 0.0000000000 - 732 244 TIP3 H2 25.0268600000 4.3658900000 -0.0709000000 W2 68 0.0000000000 - 733 245 TIP3 OH2 18.9873300000 3.7362100000 7.4932200000 W2 69 0.0000000000 - 734 245 TIP3 H1 19.6181000000 3.7074200000 8.2126100000 W2 69 0.0000000000 - 735 245 TIP3 H2 19.4367600000 3.3110800000 6.7628100000 W2 69 0.0000000000 - 736 246 TIP3 OH2 20.2615400000 4.4824100000 2.9172600000 W2 70 0.0000000000 - 737 246 TIP3 H1 20.7357100000 5.0734000000 2.3323500000 W2 70 0.0000000000 - 738 246 TIP3 H2 19.5441800000 5.0127000000 3.2642700000 W2 70 0.0000000000 - 739 247 TIP3 OH2 22.0359800000 5.5770700000 6.6007200000 W2 73 0.0000000000 - 740 247 TIP3 H1 21.1467800000 5.6766200000 6.2606800000 W2 73 0.0000000000 - 741 247 TIP3 H2 22.3324700000 4.7353700000 6.2545100000 W2 73 0.0000000000 - 742 248 TIP3 OH2 25.6891600000 5.5773300000 4.2571800000 W2 74 0.0000000000 - 743 248 TIP3 H1 26.6207100000 5.7063300000 4.4354900000 W2 74 0.0000000000 - 744 248 TIP3 H2 25.4741900000 6.2467600000 3.6076500000 W2 74 0.0000000000 - 745 249 TIP3 OH2 24.3631800000 6.7715500000 1.8237900000 W2 76 0.0000000000 - 746 249 TIP3 H1 23.8206900000 6.3919300000 1.1325500000 W2 76 0.0000000000 - 747 249 TIP3 H2 25.1966700000 6.9660200000 1.3952000000 W2 76 0.0000000000 - 748 250 TIP3 OH2 22.4983200000 11.3287400000 16.9229500000 W2 78 0.0000000000 - 749 250 TIP3 H1 23.2305600000 11.5833300000 17.4844000000 W2 78 0.0000000000 - 750 250 TIP3 H2 21.7181900000 11.5332800000 17.4384900000 W2 78 0.0000000000 - 751 251 TIP3 OH2 23.5295800000 2.8723500000 6.0794000000 W2 80 0.0000000000 - 752 251 TIP3 H1 23.2125300000 1.9698800000 6.0439400000 W2 80 0.0000000000 - 753 251 TIP3 H2 24.3109900000 2.8740900000 5.5265600000 W2 80 0.0000000000 - 754 252 TIP3 OH2 22.8232900000 10.6321200000 9.5293900000 W2 87 0.0000000000 - 755 252 TIP3 H1 23.5680100000 10.6296900000 8.9280400000 W2 87 0.0000000000 - 756 252 TIP3 H2 22.9009500000 9.8085000000 10.0109000000 W2 87 0.0000000000 - 757 253 TIP3 OH2 19.8312600000 9.0928100000 14.8442400000 W2 89 0.0000000000 - 758 253 TIP3 H1 20.0541200000 8.6747700000 15.6759900000 W2 89 0.0000000000 - 759 253 TIP3 H2 19.2292700000 8.4803100000 14.4215200000 W2 89 0.0000000000 - 760 254 TIP3 OH2 26.8477500000 8.6098000000 17.0572100000 W2 90 0.0000000000 - 761 254 TIP3 H1 26.5518300000 8.4441000000 16.1621200000 W2 90 0.0000000000 - 762 254 TIP3 H2 27.7792700000 8.3898300000 17.0466000000 W2 90 0.0000000000 - 763 255 TIP3 OH2 25.1982300000 14.1499400000 6.9335400000 W2 96 0.0000000000 - 764 255 TIP3 H1 25.7254500000 14.9233800000 6.7334200000 W2 96 0.0000000000 - 765 255 TIP3 H2 24.3180800000 14.3748600000 6.6319400000 W2 96 0.0000000000 - 766 256 TIP3 OH2 20.9530000000 9.0123500000 1.5207800000 W2 97 0.0000000000 - 767 256 TIP3 H1 21.5689900000 9.6390700000 1.9002600000 W2 97 0.0000000000 - 768 256 TIP3 H2 20.0912600000 9.3283300000 1.7924300000 W2 97 0.0000000000 - 769 257 TIP3 OH2 26.6254600000 11.8129300000 6.5099700000 W2 98 0.0000000000 - 770 257 TIP3 H1 26.3844600000 12.7383700000 6.5515000000 W2 98 0.0000000000 - 771 257 TIP3 H2 25.8848200000 11.3540600000 6.9063600000 W2 98 0.0000000000 - 772 258 TIP3 OH2 25.3085400000 16.8346900000 6.0551900000 W2 100 0.0000000000 - 773 258 TIP3 H1 24.3585900000 16.9404300000 6.1065200000 W2 100 0.0000000000 - 774 258 TIP3 H2 25.6603500000 17.6554300000 6.3999400000 W2 100 0.0000000000 - 775 259 TIP3 OH2 21.4652100000 3.8460800000 14.4023800000 W2 105 0.0000000000 - 776 259 TIP3 H1 20.5724400000 4.1846200000 14.3347800000 W2 105 0.0000000000 - 777 259 TIP3 H2 21.3664900000 2.9906900000 14.8204600000 W2 105 0.0000000000 - 778 260 TIP3 OH2 21.1164100000 15.6505200000 12.8373200000 W2 107 0.0000000000 - 779 260 TIP3 H1 21.3334400000 14.7187600000 12.8062900000 W2 107 0.0000000000 - 780 260 TIP3 H2 21.3627600000 15.9250200000 13.7206000000 W2 107 0.0000000000 - 781 261 TIP3 OH2 26.9778700000 14.1020200000 0.0465400000 W2 108 0.0000000000 - 782 261 TIP3 H1 27.2168500000 13.3538300000 -0.5005700000 W2 108 0.0000000000 - 783 261 TIP3 H2 26.7090000000 13.7141900000 0.8793200000 W2 108 0.0000000000 - 784 262 TIP3 OH2 25.9149300000 13.6724000000 2.5028000000 W2 109 0.0000000000 - 785 262 TIP3 H1 26.0617300000 13.1523800000 3.2928900000 W2 109 0.0000000000 - 786 262 TIP3 H2 25.9121000000 14.5791600000 2.8093900000 W2 109 0.0000000000 - 787 263 TIP3 OH2 22.3680400000 10.9247300000 3.0133400000 W2 110 0.0000000000 - 788 263 TIP3 H1 21.6819700000 11.2769800000 3.5803100000 W2 110 0.0000000000 - 789 263 TIP3 H2 22.8908300000 11.6876900000 2.7667700000 W2 110 0.0000000000 - 790 264 TIP3 OH2 25.9909600000 16.4134800000 3.2339100000 W2 117 0.0000000000 - 791 264 TIP3 H1 26.1518300000 17.2132300000 2.7331700000 W2 117 0.0000000000 - 792 264 TIP3 H2 25.7937400000 16.7200800000 4.1189700000 W2 117 0.0000000000 - 793 265 TIP3 OH2 24.7254000000 3.1114000000 2.8496700000 W2 118 0.0000000000 - 794 265 TIP3 H1 24.6418800000 3.9997100000 3.1963100000 W2 118 0.0000000000 - 795 265 TIP3 H2 25.6154300000 2.8460700000 3.0813500000 W2 118 0.0000000000 - 796 266 TIP3 OH2 22.9839300000 13.5386200000 1.9101200000 W2 121 0.0000000000 - 797 266 TIP3 H1 23.5760800000 14.2381000000 2.1863600000 W2 121 0.0000000000 - 798 266 TIP3 H2 23.4432300000 13.1055700000 1.1905800000 W2 121 0.0000000000 - 799 267 TIP3 OH2 21.2998500000 6.2029200000 1.0260600000 W2 122 0.0000000000 - 800 267 TIP3 H1 21.2551100000 7.1422300000 1.2047600000 W2 122 0.0000000000 - 801 267 TIP3 H2 20.4121700000 5.9674100000 0.7562700000 W2 122 0.0000000000 - 802 268 TIP3 OH2 22.1080500000 0.9845800000 9.6991600000 W2 124 0.0000000000 - 803 268 TIP3 H1 21.8790300000 1.0438300000 8.7716600000 W2 124 0.0000000000 - 804 268 TIP3 H2 21.6653900000 0.1931300000 10.0055700000 W2 124 0.0000000000 - 805 269 TIP3 OH2 21.0383800000 14.9252900000 5.8597400000 W2 125 0.0000000000 - 806 269 TIP3 H1 20.2062400000 15.3975600000 5.8868800000 W2 125 0.0000000000 - 807 269 TIP3 H2 21.5842100000 15.4350500000 5.2610500000 W2 125 0.0000000000 - 808 270 TIP3 OH2 20.3267500000 17.5376600000 17.1895400000 W2 126 0.0000000000 - 809 270 TIP3 H1 20.8669700000 17.3210600000 17.9494600000 W2 126 0.0000000000 - 810 270 TIP3 H2 19.8455500000 16.7322600000 16.9997900000 W2 126 0.0000000000 - 811 271 TIP3 OH2 24.9240900000 16.4571000000 18.8099600000 W2 127 0.0000000000 - 812 271 TIP3 H1 25.6918100000 15.9981800000 19.1508800000 W2 127 0.0000000000 - 813 271 TIP3 H2 24.9027100000 16.2310800000 17.8800800000 W2 127 0.0000000000 - 814 272 TIP3 OH2 20.2337000000 11.3480700000 18.1439700000 W2 131 0.0000000000 - 815 272 TIP3 H1 20.3777500000 10.4461400000 17.8576400000 W2 131 0.0000000000 - 816 272 TIP3 H2 19.4614400000 11.6342800000 17.6562000000 W2 131 0.0000000000 - 817 273 TIP3 OH2 24.5750700000 11.6916400000 0.2764300000 W2 132 0.0000000000 - 818 273 TIP3 H1 24.6394800000 10.8976000000 0.8070700000 W2 132 0.0000000000 - 819 273 TIP3 H2 25.2279900000 11.5729200000 -0.4133700000 W2 132 0.0000000000 - 820 274 TIP3 OH2 26.8893100000 11.3178800000 17.5766100000 W2 133 0.0000000000 - 821 274 TIP3 H1 26.5606900000 11.5886900000 16.7193500000 W2 133 0.0000000000 - 822 274 TIP3 H2 27.0411300000 10.3768600000 17.4891100000 W2 133 0.0000000000 - 823 275 TIP3 OH2 21.0663500000 8.5484000000 17.5639000000 W2 136 0.0000000000 - 824 275 TIP3 H1 21.4744700000 7.6910600000 17.4429600000 W2 136 0.0000000000 - 825 275 TIP3 H2 20.8061100000 8.5625300000 18.4849300000 W2 136 0.0000000000 - 826 276 TIP3 OH2 25.7244500000 9.6642600000 2.5822300000 W2 137 0.0000000000 - 827 276 TIP3 H1 25.2646500000 9.1800900000 3.2680800000 W2 137 0.0000000000 - 828 276 TIP3 H2 25.9793200000 8.9958000000 1.9462800000 W2 137 0.0000000000 - 829 277 TIP3 OH2 25.0133800000 7.5569700000 14.9381900000 W2 138 0.0000000000 - 830 277 TIP3 H1 24.3949900000 8.2316300000 15.2186600000 W2 138 0.0000000000 - 831 277 TIP3 H2 25.3575000000 7.8783600000 14.1048100000 W2 138 0.0000000000 - 832 278 TIP3 OH2 26.7954900000 7.9074400000 0.8445500000 W2 139 0.0000000000 - 833 278 TIP3 H1 26.6149900000 7.7525600000 -0.0826200000 W2 139 0.0000000000 - 834 278 TIP3 H2 27.7455400000 8.0153100000 0.8893400000 W2 139 0.0000000000 - 835 279 TIP3 OH2 25.3527500000 4.9120500000 16.0205000000 W2 142 0.0000000000 - 836 279 TIP3 H1 25.5028400000 4.1831800000 15.4184700000 W2 142 0.0000000000 - 837 279 TIP3 H2 25.3549900000 5.6892200000 15.4617200000 W2 142 0.0000000000 - 838 280 TIP3 OH2 25.7653200000 3.2816300000 13.5132400000 W2 143 0.0000000000 - 839 280 TIP3 H1 26.3010700000 3.7333000000 12.8611700000 W2 143 0.0000000000 - 840 280 TIP3 H2 24.9132800000 3.1736100000 13.0906500000 W2 143 0.0000000000 - 841 281 TIP3 OH2 23.8313800000 6.1104000000 17.9320600000 W2 147 0.0000000000 - 842 281 TIP3 H1 23.0642800000 5.5778800000 17.7218200000 W2 147 0.0000000000 - 843 281 TIP3 H2 24.5102800000 5.8004400000 17.3326900000 W2 147 0.0000000000 - 844 282 TIP3 OH2 26.5708700000 0.7382000000 13.9446000000 W2 148 0.0000000000 - 845 282 TIP3 H1 26.4728300000 1.6845200000 13.8392200000 W2 148 0.0000000000 - 846 282 TIP3 H2 25.8284900000 0.3655800000 13.4689500000 W2 148 0.0000000000 - 847 283 TIP3 OH2 22.0116600000 4.0307800000 17.6365300000 W2 152 0.0000000000 - 848 283 TIP3 H1 22.2234000000 3.3243900000 17.0262800000 W2 152 0.0000000000 - 849 283 TIP3 H2 21.9004100000 3.5933800000 18.4806500000 W2 152 0.0000000000 - 850 284 TIP3 OH2 26.7926800000 0.0319400000 16.6158800000 W2 153 0.0000000000 - 851 284 TIP3 H1 27.5045200000 -0.6078400000 16.6017900000 W2 153 0.0000000000 - 852 284 TIP3 H2 26.6917200000 0.2987700000 15.7021900000 W2 153 0.0000000000 - 853 285 TIP3 OH2 26.6926600000 18.5978100000 1.8459100000 W2 155 0.0000000000 - 854 285 TIP3 H1 27.6257300000 18.7556800000 1.9897500000 W2 155 0.0000000000 - 855 285 TIP3 H2 26.4285400000 19.2731100000 1.2210600000 W2 155 0.0000000000 - 856 286 TIP3 OH2 20.2611500000 13.2341900000 1.3287200000 W2 156 0.0000000000 - 857 286 TIP3 H1 21.1750700000 13.3130800000 1.6021100000 W2 156 0.0000000000 - 858 286 TIP3 H2 20.2684600000 12.5471500000 0.6622800000 W2 156 0.0000000000 - 859 287 TIP3 OH2 18.9102100000 18.6270400000 6.4061100000 W2 157 0.0000000000 - 860 287 TIP3 H1 18.2629200000 18.1652100000 5.8732300000 W2 157 0.0000000000 - 861 287 TIP3 H2 19.2646700000 17.9553700000 6.9887300000 W2 157 0.0000000000 - 862 288 TIP3 OH2 19.7801300000 16.7077400000 8.2107300000 W2 158 0.0000000000 - 863 288 TIP3 H1 19.4458100000 15.8274700000 8.3827500000 W2 158 0.0000000000 - 864 288 TIP3 H2 20.0023700000 17.0532400000 9.0752900000 W2 158 0.0000000000 - 865 289 TIP3 OH2 19.8600800000 9.7832800000 10.6622200000 W2 169 0.0000000000 - 866 289 TIP3 H1 20.0443700000 9.7014500000 9.7265100000 W2 169 0.0000000000 - 867 289 TIP3 H2 20.7093700000 9.6589800000 11.0858600000 W2 169 0.0000000000 - 868 290 TIP3 OH2 19.4575600000 5.0537800000 16.8031000000 W2 176 0.0000000000 - 869 290 TIP3 H1 20.3770500000 4.9316100000 17.0394100000 W2 176 0.0000000000 - 870 290 TIP3 H2 19.0080100000 4.3037500000 17.1924500000 W2 176 0.0000000000 - 871 291 TIP3 OH2 20.6788100000 3.3659400000 9.6943900000 W2 179 0.0000000000 - 872 291 TIP3 H1 21.1239700000 2.5741900000 9.9963600000 W2 179 0.0000000000 - 873 291 TIP3 H2 21.1451100000 4.0824600000 10.1249500000 W2 179 0.0000000000 - 874 292 TIP3 OH2 18.9828400000 6.3652400000 10.7634100000 W2 180 0.0000000000 - 875 292 TIP3 H1 19.4748200000 6.1442900000 9.9726100000 W2 180 0.0000000000 - 876 292 TIP3 H2 19.3449300000 7.2055800000 11.0443600000 W2 180 0.0000000000 - 877 293 TIP3 OH2 19.2964900000 2.6231500000 4.8176500000 W2 183 0.0000000000 - 878 293 TIP3 H1 18.3713300000 2.8318100000 4.6882000000 W2 183 0.0000000000 - 879 293 TIP3 H2 19.7504800000 3.1072300000 4.1278800000 W2 183 0.0000000000 - 880 294 TIP3 OH2 19.2600300000 1.3610500000 13.1619000000 W2 185 0.0000000000 - 881 294 TIP3 H1 18.5950800000 1.1150800000 13.8049900000 W2 185 0.0000000000 - 882 294 TIP3 H2 18.8171600000 1.9830900000 12.5847000000 W2 185 0.0000000000 - 883 295 TIP3 OH2 21.4519600000 14.5364600000 17.3064800000 W2 186 0.0000000000 - 884 295 TIP3 H1 20.6312100000 14.7111100000 16.8459500000 W2 186 0.0000000000 - 885 295 TIP3 H2 21.1997400000 14.4629300000 18.2269200000 W2 186 0.0000000000 - 886 296 TIP3 OH2 24.4062500000 15.5105800000 13.5648800000 W2 187 0.0000000000 - 887 296 TIP3 H1 23.9813600000 16.3204300000 13.2823400000 W2 187 0.0000000000 - 888 296 TIP3 H2 25.3105300000 15.5959900000 13.2628600000 W2 187 0.0000000000 - 889 297 TIP3 OH2 21.8079200000 18.7669700000 13.6124100000 W2 191 0.0000000000 - 890 297 TIP3 H1 21.0875600000 19.2070700000 13.1611800000 W2 191 0.0000000000 - 891 297 TIP3 H2 21.4423200000 18.5164400000 14.4608100000 W2 191 0.0000000000 - 892 298 TIP3 OH2 24.2751800000 18.3673600000 12.6421300000 W2 192 0.0000000000 - 893 298 TIP3 H1 23.4104000000 18.4392100000 13.0461400000 W2 192 0.0000000000 - 894 298 TIP3 H2 24.2200800000 18.9140900000 11.8583800000 W2 192 0.0000000000 - 895 299 TIP3 OH2 21.2227300000 17.3902200000 10.5225900000 W2 196 0.0000000000 - 896 299 TIP3 H1 21.2043300000 16.9647300000 11.3798200000 W2 196 0.0000000000 - 897 299 TIP3 H2 22.0275200000 17.0717200000 10.1138100000 W2 196 0.0000000000 - 898 300 TIP3 OH2 23.3640400000 16.1000900000 9.1775800000 W2 197 0.0000000000 - 899 300 TIP3 H1 23.1451100000 15.1838300000 9.3471800000 W2 197 0.0000000000 - 900 300 TIP3 H2 24.1882600000 16.2401300000 9.6437200000 W2 197 0.0000000000 - 901 301 TIP3 OH2 25.9012900000 16.5700200000 10.0263800000 W2 198 0.0000000000 - 902 301 TIP3 H1 26.1138600000 15.6819200000 9.7394700000 W2 198 0.0000000000 - 903 301 TIP3 H2 25.9658000000 16.5357900000 10.9807800000 W2 198 0.0000000000 - 904 302 TIP3 OH2 21.7364100000 0.8681100000 6.9927000000 W2 202 0.0000000000 - 905 302 TIP3 H1 20.9593900000 0.6336000000 6.4852900000 W2 202 0.0000000000 - 906 302 TIP3 H2 22.2667700000 0.0713200000 7.0015000000 W2 202 0.0000000000 - 907 303 TIP3 OH2 20.5727500000 0.6659200000 2.7963100000 W2 203 0.0000000000 - 908 303 TIP3 H1 21.0118200000 1.2769700000 2.2046600000 W2 203 0.0000000000 - 909 303 TIP3 H2 19.9389900000 1.2043300000 3.2703100000 W2 203 0.0000000000 - 910 304 TIP3 OH2 26.3156700000 0.7948200000 6.8060100000 W2 204 0.0000000000 - 911 304 TIP3 H1 27.1900100000 1.1832500000 6.7764400000 W2 204 0.0000000000 - 912 304 TIP3 H2 26.1797500000 0.5796000000 7.7287300000 W2 204 0.0000000000 - 913 305 TIP3 OH2 20.4737000000 16.6141400000 3.6938200000 W2 207 0.0000000000 - 914 305 TIP3 H1 19.7886900000 16.5760300000 3.0263300000 W2 207 0.0000000000 - 915 305 TIP3 H2 20.4774200000 17.5269000000 3.9820300000 W2 207 0.0000000000 - 916 306 TIP3 OH2 22.4336600000 2.5820700000 1.2387200000 W2 208 0.0000000000 - 917 306 TIP3 H1 22.9250000000 1.9523100000 0.7112700000 W2 208 0.0000000000 - 918 306 TIP3 H2 23.0572900000 2.8780100000 1.9018400000 W2 208 0.0000000000 - 919 307 TIP3 OH2 21.6942100000 1.3823000000 16.5103200000 W2 212 0.0000000000 - 920 307 TIP3 H1 21.3280300000 0.6165600000 16.9527900000 W2 212 0.0000000000 - 921 307 TIP3 H2 22.6070600000 1.4113200000 16.7968300000 W2 212 0.0000000000 - 922 308 TIP3 OH2 23.6672900000 0.7327400000 18.0460300000 W2 213 0.0000000000 - 923 308 TIP3 H1 24.5656500000 0.4587600000 17.8613700000 W2 213 0.0000000000 - 924 308 TIP3 H2 23.2806000000 -0.0096600000 18.5102900000 W2 213 0.0000000000 - 925 309 TIP3 OH2 22.2918200000 17.5342200000 0.7190300000 W2 214 0.0000000000 - 926 309 TIP3 H1 22.0242800000 17.8205100000 1.5923400000 W2 214 0.0000000000 - 927 309 TIP3 H2 23.0630800000 16.9881400000 0.8712800000 W2 214 0.0000000000 - 928 310 TIP3 OH2 0.7936600000 25.8597700000 5.8910500000 W3 6 0.0000000000 - 929 310 TIP3 H1 0.3460000000 26.7056400000 5.8727000000 W3 6 0.0000000000 - 930 310 TIP3 H2 0.2327800000 25.2801900000 5.3755600000 W3 6 0.0000000000 - 931 311 TIP3 OH2 17.9442200000 22.1690800000 11.6369900000 W3 10 0.0000000000 - 932 311 TIP3 H1 17.9934400000 22.7792000000 12.3729000000 W3 10 0.0000000000 - 933 311 TIP3 H2 18.3697300000 22.6301700000 10.9141000000 W3 10 0.0000000000 - 934 312 TIP3 OH2 12.4219400000 24.9617900000 11.1038500000 W3 11 0.0000000000 - 935 312 TIP3 H1 12.5645300000 24.0154900000 11.1240100000 W3 11 0.0000000000 - 936 312 TIP3 H2 12.3158400000 25.1687700000 10.1753400000 W3 11 0.0000000000 - 937 313 TIP3 OH2 5.5767700000 23.0634300000 8.3763300000 W3 12 0.0000000000 - 938 313 TIP3 H1 5.6198800000 23.9232800000 7.9579600000 W3 12 0.0000000000 - 939 313 TIP3 H2 5.1191800000 22.5109000000 7.7426500000 W3 12 0.0000000000 - 940 314 TIP3 OH2 13.2990400000 23.1939900000 6.7771600000 W3 13 0.0000000000 - 941 314 TIP3 H1 13.9454700000 22.8653100000 7.4019200000 W3 13 0.0000000000 - 942 314 TIP3 H2 13.8089800000 23.7118900000 6.1543000000 W3 13 0.0000000000 - 943 315 TIP3 OH2 2.1969200000 25.4600100000 9.1384700000 W3 14 0.0000000000 - 944 315 TIP3 H1 2.8505800000 24.9101800000 9.5704800000 W3 14 0.0000000000 - 945 315 TIP3 H2 2.2208500000 25.1859100000 8.2216700000 W3 14 0.0000000000 - 946 316 TIP3 OH2 18.3356800000 23.6470000000 13.8729700000 W3 16 0.0000000000 - 947 316 TIP3 H1 17.6471400000 24.3050700000 13.7776300000 W3 16 0.0000000000 - 948 316 TIP3 H2 18.3511400000 23.4497900000 14.8095100000 W3 16 0.0000000000 - 949 317 TIP3 OH2 4.3869600000 21.9812700000 12.4504100000 W3 17 0.0000000000 - 950 317 TIP3 H1 4.1681300000 22.5113300000 11.6840100000 W3 17 0.0000000000 - 951 317 TIP3 H2 3.7190500000 22.2078200000 13.0975500000 W3 17 0.0000000000 - 952 318 TIP3 OH2 15.0628800000 22.4849200000 8.7577500000 W3 20 0.0000000000 - 953 318 TIP3 H1 14.8476800000 21.7192600000 9.2903500000 W3 20 0.0000000000 - 954 318 TIP3 H2 15.7186200000 22.9573800000 9.2706000000 W3 20 0.0000000000 - 955 319 TIP3 OH2 3.9806900000 23.8734500000 10.4026300000 W3 21 0.0000000000 - 956 319 TIP3 H1 4.5943200000 24.5062100000 10.7758700000 W3 21 0.0000000000 - 957 319 TIP3 H2 4.4927600000 23.4009500000 9.7463200000 W3 21 0.0000000000 - 958 320 TIP3 OH2 15.4102900000 21.2000500000 12.4371000000 W3 25 0.0000000000 - 959 320 TIP3 H1 14.6742100000 21.8107600000 12.3992300000 W3 25 0.0000000000 - 960 320 TIP3 H2 16.0936900000 21.6149500000 11.9107400000 W3 25 0.0000000000 - 961 321 TIP3 OH2 8.4134300000 19.2867800000 9.9029000000 W3 26 0.0000000000 - 962 321 TIP3 H1 8.2958500000 18.3383800000 9.8487300000 W3 26 0.0000000000 - 963 321 TIP3 H2 7.5584400000 19.6193900000 10.1760100000 W3 26 0.0000000000 - 964 322 TIP3 OH2 10.7338400000 26.5817700000 1.4419800000 W3 31 0.0000000000 - 965 322 TIP3 H1 11.4348300000 26.6044600000 2.0933800000 W3 31 0.0000000000 - 966 322 TIP3 H2 11.0361300000 25.9537400000 0.7859100000 W3 31 0.0000000000 - 967 323 TIP3 OH2 13.9830400000 26.5079300000 14.4227700000 W3 34 0.0000000000 - 968 323 TIP3 H1 14.0629500000 27.2713700000 14.9946200000 W3 34 0.0000000000 - 969 323 TIP3 H2 13.3818100000 26.7871700000 13.7322800000 W3 34 0.0000000000 - 970 324 TIP3 OH2 16.6554800000 19.2460000000 2.8531600000 W3 44 0.0000000000 - 971 324 TIP3 H1 15.7555500000 19.3849000000 3.1482200000 W3 44 0.0000000000 - 972 324 TIP3 H2 16.9073200000 20.0774600000 2.4513300000 W3 44 0.0000000000 - 973 325 TIP3 OH2 15.9144400000 25.3362400000 16.6884400000 W3 55 0.0000000000 - 974 325 TIP3 H1 15.5071200000 25.8168000000 15.9677700000 W3 55 0.0000000000 - 975 325 TIP3 H2 15.9550100000 24.4308400000 16.3805200000 W3 55 0.0000000000 - 976 326 TIP3 OH2 5.6821900000 20.1902300000 10.6805300000 W3 57 0.0000000000 - 977 326 TIP3 H1 4.8205600000 20.1030500000 10.2728200000 W3 57 0.0000000000 - 978 326 TIP3 H2 5.6597600000 21.0462400000 11.1082900000 W3 57 0.0000000000 - 979 327 TIP3 OH2 10.3449700000 19.9122700000 14.0552300000 W3 58 0.0000000000 - 980 327 TIP3 H1 10.7652800000 19.4969800000 14.8082900000 W3 58 0.0000000000 - 981 327 TIP3 H2 9.4119300000 19.7336000000 14.1724300000 W3 58 0.0000000000 - 982 328 TIP3 OH2 13.6714600000 23.6677900000 14.9086800000 W3 59 0.0000000000 - 983 328 TIP3 H1 13.1574100000 23.5420100000 15.7062800000 W3 59 0.0000000000 - 984 328 TIP3 H2 13.5159300000 24.5801000000 14.6643000000 W3 59 0.0000000000 - 985 329 TIP3 OH2 10.0067000000 22.4046100000 1.3403100000 W3 61 0.0000000000 - 986 329 TIP3 H1 9.7531800000 22.4237700000 2.2631200000 W3 61 0.0000000000 - 987 329 TIP3 H2 9.7499100000 21.5331500000 1.0389300000 W3 61 0.0000000000 - 988 330 TIP3 OH2 5.7732000000 25.1556800000 11.7755500000 W3 62 0.0000000000 - 989 330 TIP3 H1 5.1314100000 25.1154100000 12.4845600000 W3 62 0.0000000000 - 990 330 TIP3 H2 5.8104000000 26.0821500000 11.5378500000 W3 62 0.0000000000 - 991 331 TIP3 OH2 5.7701100000 25.3766900000 6.6875500000 W3 63 0.0000000000 - 992 331 TIP3 H1 4.8774000000 25.0363000000 6.6289300000 W3 63 0.0000000000 - 993 331 TIP3 H2 6.2207700000 24.9997800000 5.9318700000 W3 63 0.0000000000 - 994 332 TIP3 OH2 11.3056600000 25.7927200000 5.5046300000 W3 64 0.0000000000 - 995 332 TIP3 H1 10.8966900000 26.6075800000 5.2131100000 W3 64 0.0000000000 - 996 332 TIP3 H2 12.0262800000 25.6527300000 4.8903400000 W3 64 0.0000000000 - 997 333 TIP3 OH2 10.4078200000 25.9683600000 16.9927000000 W3 65 0.0000000000 - 998 333 TIP3 H1 9.8452000000 25.2635200000 17.3134800000 W3 65 0.0000000000 - 999 333 TIP3 H2 11.2341600000 25.8475500000 17.4604600000 W3 65 0.0000000000 - 1000 334 TIP3 OH2 12.3104300000 25.2387600000 8.3186000000 W3 66 0.0000000000 - 1001 334 TIP3 H1 12.1148800000 25.8444400000 7.6036600000 W3 66 0.0000000000 - 1002 334 TIP3 H2 12.4916900000 24.4052800000 7.8842300000 W3 66 0.0000000000 - 1003 335 TIP3 OH2 3.5232500000 25.4760300000 13.6427500000 W3 67 0.0000000000 - 1004 335 TIP3 H1 3.4851900000 25.8761900000 14.5114600000 W3 67 0.0000000000 - 1005 335 TIP3 H2 3.0323600000 24.6592700000 13.7330400000 W3 67 0.0000000000 - 1006 336 TIP3 OH2 6.8889900000 22.8502600000 0.4413500000 W3 68 0.0000000000 - 1007 336 TIP3 H1 6.4580600000 22.4052700000 1.1710900000 W3 68 0.0000000000 - 1008 336 TIP3 H2 6.1708600000 23.2218900000 -0.0709000000 W3 68 0.0000000000 - 1009 337 TIP3 OH2 0.1313300000 22.5922100000 7.4932200000 W3 69 0.0000000000 - 1010 337 TIP3 H1 0.7621000000 22.5634200000 8.2126100000 W3 69 0.0000000000 - 1011 337 TIP3 H2 0.5807600000 22.1670800000 6.7628100000 W3 69 0.0000000000 - 1012 338 TIP3 OH2 1.4055400000 23.3384100000 2.9172600000 W3 70 0.0000000000 - 1013 338 TIP3 H1 1.8797100000 23.9294000000 2.3323500000 W3 70 0.0000000000 - 1014 338 TIP3 H2 0.6881800000 23.8687000000 3.2642700000 W3 70 0.0000000000 - 1015 339 TIP3 OH2 11.5743500000 26.8768900000 12.9898400000 W3 71 0.0000000000 - 1016 339 TIP3 H1 11.8978300000 26.2458600000 12.3468900000 W3 71 0.0000000000 - 1017 339 TIP3 H2 11.1342800000 26.3421100000 13.6505800000 W3 71 0.0000000000 - 1018 340 TIP3 OH2 8.3516400000 22.8044400000 7.7739600000 W3 72 0.0000000000 - 1019 340 TIP3 H1 7.4407500000 22.8611200000 8.0625600000 W3 72 0.0000000000 - 1020 340 TIP3 H2 8.8569300000 22.7439900000 8.5846800000 W3 72 0.0000000000 - 1021 341 TIP3 OH2 3.1799800000 24.4330700000 6.6007200000 W3 73 0.0000000000 - 1022 341 TIP3 H1 2.2907800000 24.5326200000 6.2606800000 W3 73 0.0000000000 - 1023 341 TIP3 H2 3.4764700000 23.5913700000 6.2545100000 W3 73 0.0000000000 - 1024 342 TIP3 OH2 6.8331600000 24.4333300000 4.2571800000 W3 74 0.0000000000 - 1025 342 TIP3 H1 7.7647100000 24.5623300000 4.4354900000 W3 74 0.0000000000 - 1026 342 TIP3 H2 6.6181900000 25.1027600000 3.6076500000 W3 74 0.0000000000 - 1027 343 TIP3 OH2 12.7568300000 22.0390700000 11.0381400000 W3 75 0.0000000000 - 1028 343 TIP3 H1 12.0799900000 22.1703800000 11.7021100000 W3 75 0.0000000000 - 1029 343 TIP3 H2 12.2713200000 21.8840200000 10.2279100000 W3 75 0.0000000000 - 1030 344 TIP3 OH2 5.5071800000 25.6275500000 1.8237900000 W3 76 0.0000000000 - 1031 344 TIP3 H1 4.9646900000 25.2479300000 1.1325500000 W3 76 0.0000000000 - 1032 344 TIP3 H2 6.3406700000 25.8220200000 1.3952000000 W3 76 0.0000000000 - 1033 345 TIP3 OH2 9.6716100000 25.5917400000 9.6609200000 W3 79 0.0000000000 - 1034 345 TIP3 H1 10.2359500000 25.0454000000 9.1138800000 W3 79 0.0000000000 - 1035 345 TIP3 H2 9.5239500000 25.0699300000 10.4496800000 W3 79 0.0000000000 - 1036 346 TIP3 OH2 4.6735800000 21.7283500000 6.0794000000 W3 80 0.0000000000 - 1037 346 TIP3 H1 4.3565300000 20.8258800000 6.0439400000 W3 80 0.0000000000 - 1038 346 TIP3 H2 5.4549900000 21.7300900000 5.5265600000 W3 80 0.0000000000 - 1039 347 TIP3 OH2 8.2982000000 23.9803500000 12.0749600000 W3 81 0.0000000000 - 1040 347 TIP3 H1 7.4627300000 24.4343000000 12.1852000000 W3 81 0.0000000000 - 1041 347 TIP3 H2 8.8222600000 24.2562000000 12.8269500000 W3 81 0.0000000000 - 1042 348 TIP3 OH2 12.7401400000 23.0071100000 1.9588600000 W3 84 0.0000000000 - 1043 348 TIP3 H1 11.8015600000 23.1186700000 1.8077400000 W3 84 0.0000000000 - 1044 348 TIP3 H2 13.0373500000 23.8638000000 2.2654300000 W3 84 0.0000000000 - 1045 349 TIP3 OH2 13.4584900000 24.8743800000 3.6196000000 W3 86 0.0000000000 - 1046 349 TIP3 H1 14.3503900000 24.7368800000 3.9387200000 W3 86 0.0000000000 - 1047 349 TIP3 H2 13.5148500000 25.6649900000 3.0829500000 W3 86 0.0000000000 - 1048 350 TIP3 OH2 18.3433600000 25.0837900000 3.3142700000 W3 92 0.0000000000 - 1049 350 TIP3 H1 17.7889900000 24.6875900000 2.6420200000 W3 92 0.0000000000 - 1050 350 TIP3 H2 18.4437200000 25.9943100000 3.0366000000 W3 92 0.0000000000 - 1051 351 TIP3 OH2 2.6092100000 22.7020800000 14.4023800000 W3 105 0.0000000000 - 1052 351 TIP3 H1 1.7164400000 23.0406200000 14.3347800000 W3 105 0.0000000000 - 1053 351 TIP3 H2 2.5104900000 21.8466900000 14.8204600000 W3 105 0.0000000000 - 1054 352 TIP3 OH2 11.3435500000 22.4431100000 13.2922400000 W3 111 0.0000000000 - 1055 352 TIP3 H1 12.0423400000 22.5169800000 13.9422100000 W3 111 0.0000000000 - 1056 352 TIP3 H2 10.9626900000 21.5786100000 13.4465300000 W3 111 0.0000000000 - 1057 353 TIP3 OH2 12.1280400000 22.0952800000 4.3894700000 W3 112 0.0000000000 - 1058 353 TIP3 H1 12.3478700000 22.5668200000 3.5860100000 W3 112 0.0000000000 - 1059 353 TIP3 H2 12.6864400000 22.4895400000 5.0595300000 W3 112 0.0000000000 - 1060 354 TIP3 OH2 9.3280300000 23.8231600000 5.2243100000 W3 114 0.0000000000 - 1061 354 TIP3 H1 10.1402900000 24.3274800000 5.2704800000 W3 114 0.0000000000 - 1062 354 TIP3 H2 9.0833300000 23.6781300000 6.1382700000 W3 114 0.0000000000 - 1063 355 TIP3 OH2 9.8636700000 24.8094300000 14.4089700000 W3 115 0.0000000000 - 1064 355 TIP3 H1 9.9827000000 25.3829700000 15.1660100000 W3 115 0.0000000000 - 1065 355 TIP3 H2 10.5191300000 24.1213700000 14.5237500000 W3 115 0.0000000000 - 1066 356 TIP3 OH2 10.2117000000 20.9044600000 6.1624200000 W3 116 0.0000000000 - 1067 356 TIP3 H1 9.8650500000 21.5215200000 6.8068500000 W3 116 0.0000000000 - 1068 356 TIP3 H2 10.8703900000 21.4050300000 5.6809700000 W3 116 0.0000000000 - 1069 357 TIP3 OH2 5.8694000000 21.9674000000 2.8496700000 W3 118 0.0000000000 - 1070 357 TIP3 H1 5.7858800000 22.8557100000 3.1963100000 W3 118 0.0000000000 - 1071 357 TIP3 H2 6.7594300000 21.7020700000 3.0813500000 W3 118 0.0000000000 - 1072 358 TIP3 OH2 16.0682500000 22.7164600000 15.2439400000 W3 119 0.0000000000 - 1073 358 TIP3 H1 15.1518300000 22.9786300000 15.1563100000 W3 119 0.0000000000 - 1074 358 TIP3 H2 16.4037500000 22.7133600000 14.3474700000 W3 119 0.0000000000 - 1075 359 TIP3 OH2 14.6703500000 26.4665600000 9.3396700000 W3 120 0.0000000000 - 1076 359 TIP3 H1 13.8727900000 26.0515800000 9.0111700000 W3 120 0.0000000000 - 1077 359 TIP3 H2 15.1154600000 25.7759300000 9.8307200000 W3 120 0.0000000000 - 1078 360 TIP3 OH2 2.4438500000 25.0589200000 1.0260600000 W3 122 0.0000000000 - 1079 360 TIP3 H1 2.3991100000 25.9982300000 1.2047600000 W3 122 0.0000000000 - 1080 360 TIP3 H2 1.5561700000 24.8234100000 0.7562700000 W3 122 0.0000000000 - 1081 361 TIP3 OH2 3.2520500000 19.8405800000 9.6991600000 W3 124 0.0000000000 - 1082 361 TIP3 H1 3.0230300000 19.8998300000 8.7716600000 W3 124 0.0000000000 - 1083 361 TIP3 H2 2.8093900000 19.0491300000 10.0055700000 W3 124 0.0000000000 - 1084 362 TIP3 OH2 6.1573800000 26.4129700000 14.9381900000 W3 138 0.0000000000 - 1085 362 TIP3 H1 5.5389900000 27.0876300000 15.2186600000 W3 138 0.0000000000 - 1086 362 TIP3 H2 6.5015000000 26.7343600000 14.1048100000 W3 138 0.0000000000 - 1087 363 TIP3 OH2 7.9394900000 26.7634400000 0.8445500000 W3 139 0.0000000000 - 1088 363 TIP3 H1 7.7589900000 26.6085600000 -0.0826200000 W3 139 0.0000000000 - 1089 363 TIP3 H2 8.8895400000 26.8713100000 0.8893400000 W3 139 0.0000000000 - 1090 364 TIP3 OH2 6.4967500000 23.7680500000 16.0205000000 W3 142 0.0000000000 - 1091 364 TIP3 H1 6.6468400000 23.0391800000 15.4184700000 W3 142 0.0000000000 - 1092 364 TIP3 H2 6.4989900000 24.5452200000 15.4617200000 W3 142 0.0000000000 - 1093 365 TIP3 OH2 6.9093200000 22.1376300000 13.5132400000 W3 143 0.0000000000 - 1094 365 TIP3 H1 7.4450700000 22.5893000000 12.8611700000 W3 143 0.0000000000 - 1095 365 TIP3 H2 6.0572800000 22.0296100000 13.0906500000 W3 143 0.0000000000 - 1096 366 TIP3 OH2 12.9067800000 25.3924300000 18.7812900000 W3 145 0.0000000000 - 1097 366 TIP3 H1 13.0989100000 24.4613700000 18.6697400000 W3 145 0.0000000000 - 1098 366 TIP3 H2 13.7644100000 25.8173800000 18.7708300000 W3 145 0.0000000000 - 1099 367 TIP3 OH2 4.9753800000 24.9664000000 17.9320600000 W3 147 0.0000000000 - 1100 367 TIP3 H1 4.2082800000 24.4338800000 17.7218200000 W3 147 0.0000000000 - 1101 367 TIP3 H2 5.6542800000 24.6564400000 17.3326900000 W3 147 0.0000000000 - 1102 368 TIP3 OH2 7.7148700000 19.5942000000 13.9446000000 W3 148 0.0000000000 - 1103 368 TIP3 H1 7.6168300000 20.5405200000 13.8392200000 W3 148 0.0000000000 - 1104 368 TIP3 H2 6.9724900000 19.2215800000 13.4689500000 W3 148 0.0000000000 - 1105 369 TIP3 OH2 8.9789200000 23.9157400000 17.5084400000 W3 149 0.0000000000 - 1106 369 TIP3 H1 8.7434600000 23.6964100000 18.4099300000 W3 149 0.0000000000 - 1107 369 TIP3 H2 8.1956100000 23.7088600000 16.9986900000 W3 149 0.0000000000 - 1108 370 TIP3 OH2 11.6945800000 23.0430900000 16.5837900000 W3 150 0.0000000000 - 1109 370 TIP3 H1 10.7471200000 23.0750600000 16.7161200000 W3 150 0.0000000000 - 1110 370 TIP3 H2 12.0072500000 22.4178000000 17.2376100000 W3 150 0.0000000000 - 1111 371 TIP3 OH2 13.3287300000 21.6772000000 18.5889800000 W3 151 0.0000000000 - 1112 371 TIP3 H1 13.2319100000 20.7249300000 18.5831700000 W3 151 0.0000000000 - 1113 371 TIP3 H2 13.0070400000 21.9458800000 19.4495300000 W3 151 0.0000000000 - 1114 372 TIP3 OH2 3.1556600000 22.8867800000 17.6365300000 W3 152 0.0000000000 - 1115 372 TIP3 H1 3.3674000000 22.1803900000 17.0262800000 W3 152 0.0000000000 - 1116 372 TIP3 H2 3.0444100000 22.4493800000 18.4806500000 W3 152 0.0000000000 - 1117 373 TIP3 OH2 7.9366800000 18.8879400000 16.6158800000 W3 153 0.0000000000 - 1118 373 TIP3 H1 8.6485200000 18.2481600000 16.6017900000 W3 153 0.0000000000 - 1119 373 TIP3 H2 7.8357200000 19.1547700000 15.7021900000 W3 153 0.0000000000 - 1120 374 TIP3 OH2 8.2904300000 20.5707800000 18.6695100000 W3 154 0.0000000000 - 1121 374 TIP3 H1 8.1586500000 20.0951600000 17.8493600000 W3 154 0.0000000000 - 1122 374 TIP3 H2 7.6911700000 21.3151400000 18.6142200000 W3 154 0.0000000000 - 1123 375 TIP3 OH2 16.7993700000 25.1808200000 1.0308100000 W3 167 0.0000000000 - 1124 375 TIP3 H1 16.8958100000 25.8475200000 0.3507800000 W3 167 0.0000000000 - 1125 375 TIP3 H2 16.6593300000 24.3654500000 0.5493600000 W3 167 0.0000000000 - 1126 376 TIP3 OH2 15.9688400000 26.5610600000 6.6518400000 W3 168 0.0000000000 - 1127 376 TIP3 H1 15.8187200000 25.6159200000 6.6316200000 W3 168 0.0000000000 - 1128 376 TIP3 H2 15.6152900000 26.8422000000 7.4957500000 W3 168 0.0000000000 - 1129 377 TIP3 OH2 18.3218400000 26.4339700000 16.9752100000 W3 171 0.0000000000 - 1130 377 TIP3 H1 17.4585100000 26.0551800000 16.8096800000 W3 171 0.0000000000 - 1131 377 TIP3 H2 18.9262100000 25.6954500000 16.9007900000 W3 171 0.0000000000 - 1132 378 TIP3 OH2 16.0467500000 22.5888000000 0.1483600000 W3 172 0.0000000000 - 1133 378 TIP3 H1 16.6573300000 22.2174800000 0.7851800000 W3 172 0.0000000000 - 1134 378 TIP3 H2 15.2099000000 22.1674900000 0.3443600000 W3 172 0.0000000000 - 1135 379 TIP3 OH2 15.6793200000 24.1436400000 5.1143500000 W3 173 0.0000000000 - 1136 379 TIP3 H1 15.9590300000 23.2366800000 5.2385200000 W3 173 0.0000000000 - 1137 379 TIP3 H2 16.4384900000 24.5777900000 4.7252700000 W3 173 0.0000000000 - 1138 380 TIP3 OH2 16.2911500000 24.7253800000 10.5502400000 W3 174 0.0000000000 - 1139 380 TIP3 H1 17.2239500000 24.9373700000 10.5158400000 W3 174 0.0000000000 - 1140 380 TIP3 H2 16.0559000000 24.8265900000 11.4725400000 W3 174 0.0000000000 - 1141 381 TIP3 OH2 16.3203400000 25.4619100000 13.3261800000 W3 175 0.0000000000 - 1142 381 TIP3 H1 15.4774700000 25.7299500000 13.6921600000 W3 175 0.0000000000 - 1143 381 TIP3 H2 16.7627700000 26.2841000000 13.1152900000 W3 175 0.0000000000 - 1144 382 TIP3 OH2 0.6015600000 23.9097800000 16.8031000000 W3 176 0.0000000000 - 1145 382 TIP3 H1 1.5210500000 23.7876100000 17.0394100000 W3 176 0.0000000000 - 1146 382 TIP3 H2 0.1520100000 23.1597500000 17.1924500000 W3 176 0.0000000000 - 1147 383 TIP3 OH2 18.6035000000 19.4419300000 18.6796800000 W3 177 0.0000000000 - 1148 383 TIP3 H1 18.9532000000 18.7882800000 18.0741500000 W3 177 0.0000000000 - 1149 383 TIP3 H2 18.7504500000 20.2793400000 18.2399400000 W3 177 0.0000000000 - 1150 384 TIP3 OH2 16.2928000000 21.4065700000 5.1625500000 W3 178 0.0000000000 - 1151 384 TIP3 H1 16.4753000000 20.9577200000 5.9880500000 W3 178 0.0000000000 - 1152 384 TIP3 H2 15.6930900000 20.8220100000 4.6990100000 W3 178 0.0000000000 - 1153 385 TIP3 OH2 1.8228100000 22.2219400000 9.6943900000 W3 179 0.0000000000 - 1154 385 TIP3 H1 2.2679700000 21.4301900000 9.9963600000 W3 179 0.0000000000 - 1155 385 TIP3 H2 2.2891100000 22.9384600000 10.1249500000 W3 179 0.0000000000 - 1156 386 TIP3 OH2 0.1268400000 25.2212400000 10.7634100000 W3 180 0.0000000000 - 1157 386 TIP3 H1 0.6188200000 25.0002900000 9.9726100000 W3 180 0.0000000000 - 1158 386 TIP3 H2 0.4889300000 26.0615800000 11.0443600000 W3 180 0.0000000000 - 1159 387 TIP3 OH2 18.1232200000 21.5513900000 17.0288100000 W3 181 0.0000000000 - 1160 387 TIP3 H1 17.2057900000 21.8221000000 16.9931600000 W3 181 0.0000000000 - 1161 387 TIP3 H2 18.2461600000 21.0162300000 16.2447800000 W3 181 0.0000000000 - 1162 388 TIP3 OH2 18.1594200000 21.4743800000 1.6905800000 W3 182 0.0000000000 - 1163 388 TIP3 H1 18.5716800000 20.7529500000 1.2153800000 W3 182 0.0000000000 - 1164 388 TIP3 H2 18.8410700000 22.1438400000 1.7490100000 W3 182 0.0000000000 - 1165 389 TIP3 OH2 0.4404900000 21.4791500000 4.8176500000 W3 183 0.0000000000 - 1166 389 TIP3 H1 -0.4846700000 21.6878100000 4.6882000000 W3 183 0.0000000000 - 1167 389 TIP3 H2 0.8944800000 21.9632300000 4.1278800000 W3 183 0.0000000000 - 1168 390 TIP3 OH2 0.4040300000 20.2170500000 13.1619000000 W3 185 0.0000000000 - 1169 390 TIP3 H1 -0.2609200000 19.9710800000 13.8049900000 W3 185 0.0000000000 - 1170 390 TIP3 H2 -0.0388400000 20.8390900000 12.5847000000 W3 185 0.0000000000 - 1171 391 TIP3 OH2 17.1238100000 19.6410200000 14.8478900000 W3 190 0.0000000000 - 1172 391 TIP3 H1 16.3111600000 19.9660500000 14.4603600000 W3 190 0.0000000000 - 1173 391 TIP3 H2 17.3566600000 18.8808700000 14.3148000000 W3 190 0.0000000000 - 1174 392 TIP3 OH2 10.5536600000 21.0900800000 9.1707100000 W3 199 0.0000000000 - 1175 392 TIP3 H1 9.8793400000 20.4606400000 9.4262900000 W3 199 0.0000000000 - 1176 392 TIP3 H2 11.1175800000 20.6059700000 8.5675000000 W3 199 0.0000000000 - 1177 393 TIP3 OH2 15.6963800000 19.1974800000 9.2834200000 W3 200 0.0000000000 - 1178 393 TIP3 H1 16.3001400000 19.7450200000 8.7815200000 W3 200 0.0000000000 - 1179 393 TIP3 H2 14.8265800000 19.5165200000 9.0428300000 W3 200 0.0000000000 - 1180 394 TIP3 OH2 17.4234200000 20.3363500000 7.6165100000 W3 201 0.0000000000 - 1181 394 TIP3 H1 18.0351700000 19.8219200000 7.0898700000 W3 201 0.0000000000 - 1182 394 TIP3 H2 17.8057600000 21.2135600000 7.6399500000 W3 201 0.0000000000 - 1183 395 TIP3 OH2 2.8804100000 19.7241100000 6.9927000000 W3 202 0.0000000000 - 1184 395 TIP3 H1 2.1033900000 19.4896000000 6.4852900000 W3 202 0.0000000000 - 1185 395 TIP3 H2 3.4107700000 18.9273200000 7.0015000000 W3 202 0.0000000000 - 1186 396 TIP3 OH2 1.7167500000 19.5219200000 2.7963100000 W3 203 0.0000000000 - 1187 396 TIP3 H1 2.1558200000 20.1329700000 2.2046600000 W3 203 0.0000000000 - 1188 396 TIP3 H2 1.0829900000 20.0603300000 3.2703100000 W3 203 0.0000000000 - 1189 397 TIP3 OH2 7.4596700000 19.6508200000 6.8060100000 W3 204 0.0000000000 - 1190 397 TIP3 H1 8.3340100000 20.0392500000 6.7764400000 W3 204 0.0000000000 - 1191 397 TIP3 H2 7.3237500000 19.4356000000 7.7287300000 W3 204 0.0000000000 - 1192 398 TIP3 OH2 13.0165100000 19.6808000000 8.4551800000 W3 205 0.0000000000 - 1193 398 TIP3 H1 13.0926700000 19.7759600000 7.5057800000 W3 205 0.0000000000 - 1194 398 TIP3 H2 12.7414300000 18.7730900000 8.5840900000 W3 205 0.0000000000 - 1195 399 TIP3 OH2 14.3697700000 19.7065800000 4.1476800000 W3 206 0.0000000000 - 1196 399 TIP3 H1 13.6668800000 20.3215000000 3.9378200000 W3 206 0.0000000000 - 1197 399 TIP3 H2 13.9249100000 18.8692500000 4.2787700000 W3 206 0.0000000000 - 1198 400 TIP3 OH2 3.5776600000 21.4380700000 1.2387200000 W3 208 0.0000000000 - 1199 400 TIP3 H1 4.0690000000 20.8083100000 0.7112700000 W3 208 0.0000000000 - 1200 400 TIP3 H2 4.2012900000 21.7340100000 1.9018400000 W3 208 0.0000000000 - 1201 401 TIP3 OH2 8.6036700000 21.7312200000 3.6957700000 W3 209 0.0000000000 - 1202 401 TIP3 H1 8.7818000000 21.0845400000 4.3786300000 W3 209 0.0000000000 - 1203 401 TIP3 H2 8.5502900000 22.5649900000 4.1628800000 W3 209 0.0000000000 - 1204 402 TIP3 OH2 2.8382100000 20.2383000000 16.5103200000 W3 212 0.0000000000 - 1205 402 TIP3 H1 2.4720300000 19.4725600000 16.9527900000 W3 212 0.0000000000 - 1206 402 TIP3 H2 3.7510600000 20.2673200000 16.7968300000 W3 212 0.0000000000 - 1207 403 TIP3 OH2 4.8112900000 19.5887400000 18.0460300000 W3 213 0.0000000000 - 1208 403 TIP3 H1 5.7096500000 19.3147600000 17.8613700000 W3 213 0.0000000000 - 1209 403 TIP3 H2 4.4246000000 18.8463400000 18.5102900000 W3 213 0.0000000000 - 1210 404 TIP3 OH2 13.2325200000 18.9212700000 18.2283100000 W3 215 0.0000000000 - 1211 404 TIP3 H1 13.3092400000 18.4953400000 19.0820800000 W3 215 0.0000000000 - 1212 404 TIP3 H2 14.1261800000 18.9347400000 17.8856600000 W3 215 0.0000000000 - 1213 405 TIP3 OH2 19.6496600000 25.8597700000 5.8910500000 W4 6 0.0000000000 - 1214 405 TIP3 H1 19.2020000000 26.7056400000 5.8727000000 W4 6 0.0000000000 - 1215 405 TIP3 H2 19.0887800000 25.2801900000 5.3755600000 W4 6 0.0000000000 - 1216 406 TIP3 OH2 24.4327700000 23.0634300000 8.3763300000 W4 12 0.0000000000 - 1217 406 TIP3 H1 24.4758800000 23.9232800000 7.9579600000 W4 12 0.0000000000 - 1218 406 TIP3 H2 23.9751800000 22.5109000000 7.7426500000 W4 12 0.0000000000 - 1219 407 TIP3 OH2 21.0529200000 25.4600100000 9.1384700000 W4 14 0.0000000000 - 1220 407 TIP3 H1 21.7065800000 24.9101800000 9.5704800000 W4 14 0.0000000000 - 1221 407 TIP3 H2 21.0768500000 25.1859100000 8.2216700000 W4 14 0.0000000000 - 1222 408 TIP3 OH2 23.2429600000 21.9812700000 12.4504100000 W4 17 0.0000000000 - 1223 408 TIP3 H1 23.0241300000 22.5113300000 11.6840100000 W4 17 0.0000000000 - 1224 408 TIP3 H2 22.5750500000 22.2078200000 13.0975500000 W4 17 0.0000000000 - 1225 409 TIP3 OH2 22.8366900000 23.8734500000 10.4026300000 W4 21 0.0000000000 - 1226 409 TIP3 H1 23.4503200000 24.5062100000 10.7758700000 W4 21 0.0000000000 - 1227 409 TIP3 H2 23.3487600000 23.4009500000 9.7463200000 W4 21 0.0000000000 - 1228 410 TIP3 OH2 24.5381900000 20.1902300000 10.6805300000 W4 57 0.0000000000 - 1229 410 TIP3 H1 23.6765600000 20.1030500000 10.2728200000 W4 57 0.0000000000 - 1230 410 TIP3 H2 24.5157600000 21.0462400000 11.1082900000 W4 57 0.0000000000 - 1231 411 TIP3 OH2 24.6292000000 25.1556800000 11.7755500000 W4 62 0.0000000000 - 1232 411 TIP3 H1 23.9874100000 25.1154100000 12.4845600000 W4 62 0.0000000000 - 1233 411 TIP3 H2 24.6664000000 26.0821500000 11.5378500000 W4 62 0.0000000000 - 1234 412 TIP3 OH2 24.6261100000 25.3766900000 6.6875500000 W4 63 0.0000000000 - 1235 412 TIP3 H1 23.7334000000 25.0363000000 6.6289300000 W4 63 0.0000000000 - 1236 412 TIP3 H2 25.0767700000 24.9997800000 5.9318700000 W4 63 0.0000000000 - 1237 413 TIP3 OH2 22.3792500000 25.4760300000 13.6427500000 W4 67 0.0000000000 - 1238 413 TIP3 H1 22.3411900000 25.8761900000 14.5114600000 W4 67 0.0000000000 - 1239 413 TIP3 H2 21.8883600000 24.6592700000 13.7330400000 W4 67 0.0000000000 - 1240 414 TIP3 OH2 25.7449900000 22.8502600000 0.4413500000 W4 68 0.0000000000 - 1241 414 TIP3 H1 25.3140600000 22.4052700000 1.1710900000 W4 68 0.0000000000 - 1242 414 TIP3 H2 25.0268600000 23.2218900000 -0.0709000000 W4 68 0.0000000000 - 1243 415 TIP3 OH2 18.9873300000 22.5922100000 7.4932200000 W4 69 0.0000000000 - 1244 415 TIP3 H1 19.6181000000 22.5634200000 8.2126100000 W4 69 0.0000000000 - 1245 415 TIP3 H2 19.4367600000 22.1670800000 6.7628100000 W4 69 0.0000000000 - 1246 416 TIP3 OH2 20.2615400000 23.3384100000 2.9172600000 W4 70 0.0000000000 - 1247 416 TIP3 H1 20.7357100000 23.9294000000 2.3323500000 W4 70 0.0000000000 - 1248 416 TIP3 H2 19.5441800000 23.8687000000 3.2642700000 W4 70 0.0000000000 - 1249 417 TIP3 OH2 22.0359800000 24.4330700000 6.6007200000 W4 73 0.0000000000 - 1250 417 TIP3 H1 21.1467800000 24.5326200000 6.2606800000 W4 73 0.0000000000 - 1251 417 TIP3 H2 22.3324700000 23.5913700000 6.2545100000 W4 73 0.0000000000 - 1252 418 TIP3 OH2 25.6891600000 24.4333300000 4.2571800000 W4 74 0.0000000000 - 1253 418 TIP3 H1 26.6207100000 24.5623300000 4.4354900000 W4 74 0.0000000000 - 1254 418 TIP3 H2 25.4741900000 25.1027600000 3.6076500000 W4 74 0.0000000000 - 1255 419 TIP3 OH2 24.3631800000 25.6275500000 1.8237900000 W4 76 0.0000000000 - 1256 419 TIP3 H1 23.8206900000 25.2479300000 1.1325500000 W4 76 0.0000000000 - 1257 419 TIP3 H2 25.1966700000 25.8220200000 1.3952000000 W4 76 0.0000000000 - 1258 420 TIP3 OH2 23.5295800000 21.7283500000 6.0794000000 W4 80 0.0000000000 - 1259 420 TIP3 H1 23.2125300000 20.8258800000 6.0439400000 W4 80 0.0000000000 - 1260 420 TIP3 H2 24.3109900000 21.7300900000 5.5265600000 W4 80 0.0000000000 - 1261 421 TIP3 OH2 21.4652100000 22.7020800000 14.4023800000 W4 105 0.0000000000 - 1262 421 TIP3 H1 20.5724400000 23.0406200000 14.3347800000 W4 105 0.0000000000 - 1263 421 TIP3 H2 21.3664900000 21.8466900000 14.8204600000 W4 105 0.0000000000 - 1264 422 TIP3 OH2 24.7254000000 21.9674000000 2.8496700000 W4 118 0.0000000000 - 1265 422 TIP3 H1 24.6418800000 22.8557100000 3.1963100000 W4 118 0.0000000000 - 1266 422 TIP3 H2 25.6154300000 21.7020700000 3.0813500000 W4 118 0.0000000000 - 1267 423 TIP3 OH2 21.2998500000 25.0589200000 1.0260600000 W4 122 0.0000000000 - 1268 423 TIP3 H1 21.2551100000 25.9982300000 1.2047600000 W4 122 0.0000000000 - 1269 423 TIP3 H2 20.4121700000 24.8234100000 0.7562700000 W4 122 0.0000000000 - 1270 424 TIP3 OH2 22.1080500000 19.8405800000 9.6991600000 W4 124 0.0000000000 - 1271 424 TIP3 H1 21.8790300000 19.8998300000 8.7716600000 W4 124 0.0000000000 - 1272 424 TIP3 H2 21.6653900000 19.0491300000 10.0055700000 W4 124 0.0000000000 - 1273 425 TIP3 OH2 25.0133800000 26.4129700000 14.9381900000 W4 138 0.0000000000 - 1274 425 TIP3 H1 24.3949900000 27.0876300000 15.2186600000 W4 138 0.0000000000 - 1275 425 TIP3 H2 25.3575000000 26.7343600000 14.1048100000 W4 138 0.0000000000 - 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1302 434 TIP3 H2 21.1451100000 22.9384600000 10.1249500000 W4 179 0.0000000000 - 1303 435 TIP3 OH2 18.9828400000 25.2212400000 10.7634100000 W4 180 0.0000000000 - 1304 435 TIP3 H1 19.4748200000 25.0002900000 9.9726100000 W4 180 0.0000000000 - 1305 435 TIP3 H2 19.3449300000 26.0615800000 11.0443600000 W4 180 0.0000000000 - 1306 436 TIP3 OH2 19.2964900000 21.4791500000 4.8176500000 W4 183 0.0000000000 - 1307 436 TIP3 H1 18.3713300000 21.6878100000 4.6882000000 W4 183 0.0000000000 - 1308 436 TIP3 H2 19.7504800000 21.9632300000 4.1278800000 W4 183 0.0000000000 - 1309 437 TIP3 OH2 19.2600300000 20.2170500000 13.1619000000 W4 185 0.0000000000 - 1310 437 TIP3 H1 18.5950800000 19.9710800000 13.8049900000 W4 185 0.0000000000 - 1311 437 TIP3 H2 18.8171600000 20.8390900000 12.5847000000 W4 185 0.0000000000 - 1312 438 TIP3 OH2 21.7364100000 19.7241100000 6.9927000000 W4 202 0.0000000000 - 1313 438 TIP3 H1 20.9593900000 19.4896000000 6.4852900000 W4 202 0.0000000000 - 1314 438 TIP3 H2 22.2667700000 18.9273200000 7.0015000000 W4 202 0.0000000000 - 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1328 443 TIP3 H1 24.5656500000 19.3147600000 17.8613700000 W4 213 0.0000000000 - 1329 443 TIP3 H2 23.2806000000 18.8463400000 18.5102900000 W4 213 0.0000000000 diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index a3f00f05..9958849f 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -6,15 +6,12 @@ channels: - defaults dependencies: # Base depends - - python - openmm - numpy - pymbar - rdkit - parmed - pyyaml - - ipython - - jupyter - mdtraj - matplotlib - networkx diff --git a/notebooks/ethane-methanol-rsfe.yaml b/notebooks/ethane-methanol-rsfe.yaml new file mode 100644 index 00000000..89116eff --- /dev/null +++ b/notebooks/ethane-methanol-rsfe.yaml @@ -0,0 +1,58 @@ +--- +################ +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/notebooks/example.ipynb b/notebooks/example.ipynb deleted file mode 100644 index d5e245e4..00000000 --- a/notebooks/example.ipynb +++ /dev/null @@ -1,3350 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 1, - "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "RDKit WARNING: [22:59:46] Enabling RDKit 2019.09.2 jupyter extensions\n" - ] - } - ], - "source": [ - "from transformato import load_config_yaml, SystemStructure, IntermediateStateFactory, ProposeMutationRoute\n", - "import rdkit.Chem as Chem\n", - "from IPython.display import SVG\n", - "from rdkit.Chem.Draw import IPythonConsole\n", - "from rdkit.Chem import AllChem" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Load the yaml configuration files" - ] - }, - { - "cell_type": "code", - "execution_count": 2, - "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/mwieder/anaconda3/envs/transformato/lib/python3.7/site-packages/transformato-0.0.0+106.g41e88de.dirty-py3.7.egg/transformato/utils.py:21: YAMLLoadWarning: calling yaml.load() without Loader=... is deprecated, as the default Loader is unsafe. Please read https://msg.pyyaml.org/load for full details.\n", - " settingsMap = yaml.load(stream)\n" - ] - } - ], - "source": [ - "configuration = load_config_yaml(config='../config/ethane-ethanol-solvation-free-energy.yaml',\n", - " input_dir='../data/', output_dir='../data/')" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Generate structure 1 as defined in the yaml file" - ] - }, - { - "cell_type": "code", - "execution_count": 3, - "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/mwieder/anaconda3/envs/transformato/lib/python3.7/site-packages/parmed/charmm/parameters.py:905: UserWarning: LONEPAIR type COLINEAR not supported; only BISEctor and RELAtive supported\n", - " 'RELAtive supported' % words[1])\n", - "/home/mwieder/anaconda3/envs/transformato/lib/python3.7/site-packages/parmed/charmm/parameters.py:832: UserWarning: No charge for WEI3\n", - " warnings.warn('No charge for %s' % resname)\n", - "/home/mwieder/anaconda3/envs/transformato/lib/python3.7/site-packages/parmed/charmm/parameters.py:867: UserWarning: WARNING: Ignoring \"DELETE ACCE NE2\" because entity type ACCE not used.\n", - " 'used.' % (line.strip(), entity_type))\n", - "/home/mwieder/anaconda3/envs/transformato/lib/python3.7/site-packages/parmed/charmm/parameters.py:511: ParameterWarning: Replacing angle ('NH2', 'CT2', 'CD'), with \n", - " (key, self.angle_types[key], angle_type), ParameterWarning)\n", - "/home/mwieder/anaconda3/envs/transformato/lib/python3.7/site-packages/parmed/charmm/psf.py:319: CharmmWarning: Detected PSF molecule section that is WRONG. Resetting molecularity.\n", - " 'Resetting molecularity.', CharmmWarning)\n", - "/home/mwieder/anaconda3/envs/transformato/lib/python3.7/site-packages/parmed/charmm/psf.py:319: CharmmWarning: Detected PSF molecule section that is WRONG. Resetting molecularity.\n", - " 'Resetting molecularity.', CharmmWarning)\n", - "[system.py:247 - _generate_rdkit_mol()] SDF file not found: /home/mwieder/Work/Projects/transformato/data/ethane/waterbox/LIG/LIG.sdf\n", - "[system.py:247 - _generate_rdkit_mol()] SDF file not found: /home/mwieder/Work/Projects/transformato/data/ethane/waterbox/lig/LIG.sdf\n", - "[system.py:247 - _generate_rdkit_mol()] SDF file not found: /home/mwieder/Work/Projects/transformato/data/ethane/waterbox/LIG/LIG.sdf\n", - "[system.py:247 - _generate_rdkit_mol()] SDF file not found: /home/mwieder/Work/Projects/transformato/data/ethane/waterbox/LIG/lig.sdf\n", - "[system.py:247 - _generate_rdkit_mol()] SDF file not found: /home/mwieder/Work/Projects/transformato/data/ethane/waterbox/LIG/LIG.sdf\n", - "[system.py:247 - _generate_rdkit_mol()] SDF file not found: /home/mwieder/Work/Projects/transformato/data/ethane/waterbox/lig/LIG.sdf\n", - "[system.py:247 - _generate_rdkit_mol()] SDF file not found: /home/mwieder/Work/Projects/transformato/data/ethane/waterbox/LIG/LIG.sdf\n" - ] - } - ], - "source": [ - "s1 = SystemStructure(configuration, 'structure1')" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Generate structure2" - ] - }, - { - "cell_type": "code", - "execution_count": 4, - "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/mwieder/anaconda3/envs/transformato/lib/python3.7/site-packages/parmed/charmm/parameters.py:511: ParameterWarning: Replacing angle ('NH2', 'CT2', 'CD'), with \n", - " (key, self.angle_types[key], angle_type), ParameterWarning)\n", - "/home/mwieder/anaconda3/envs/transformato/lib/python3.7/site-packages/parmed/charmm/psf.py:319: CharmmWarning: Detected PSF molecule section that is WRONG. Resetting molecularity.\n", - " 'Resetting molecularity.', CharmmWarning)\n", - "/home/mwieder/anaconda3/envs/transformato/lib/python3.7/site-packages/parmed/charmm/psf.py:319: CharmmWarning: Detected PSF molecule section that is WRONG. Resetting molecularity.\n", - " 'Resetting molecularity.', CharmmWarning)\n", - "[system.py:247 - _generate_rdkit_mol()] SDF file not found: /home/mwieder/Work/Projects/transformato/data/ethanol/waterbox/UNL/UNL.sdf\n", - "[system.py:247 - _generate_rdkit_mol()] SDF file not found: /home/mwieder/Work/Projects/transformato/data/ethanol/waterbox/UNL/unl.sdf\n", - "[system.py:247 - _generate_rdkit_mol()] SDF file not found: /home/mwieder/Work/Projects/transformato/data/ethanol/waterbox/unl/unl.sdf\n", - "[system.py:247 - _generate_rdkit_mol()] SDF file not found: /home/mwieder/Work/Projects/transformato/data/ethanol/waterbox/UNL/unl.sdf\n", - "[system.py:247 - _generate_rdkit_mol()] SDF file not found: /home/mwieder/Work/Projects/transformato/data/ethanol/waterbox/UNL/UNL.sdf\n" - ] - } - ], - "source": [ - "s2 = SystemStructure(configuration, 'structure2')" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Propose a route from structure1 and structure2 to a commen core that has the same bonded parameters, atom types and charges.\n", - "THe commen core is highlighted on both structures." - ] - }, - { - "cell_type": "code", - "execution_count": 5, - "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:94 - _calculate_common_core()] Mol in SMILES format: [H]C([H])([H])C([H])([H])[H].\n", - "[mutate.py:94 - _calculate_common_core()] Mol in SMILES format: [H]OC([H])([H])C([H])([H])[H].\n", - "[mutate.py:102 - _calculate_common_core()] Substructure match: [#6](-[#6](-[#1])(-[#1])-[#1])(-[#1])-[#1]\n", - "[mutate.py:108 - _calculate_common_core()] Substructere match idx: (0, 1, 5, 6, 7, 2, 3)\n" - ] - }, - { - "data": { - "image/png": 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\n", - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:111 - _calculate_common_core()] Substructere match idx: (1, 2, 5, 6, 7, 3, 4)\n" - ] - }, - { - "data": { - "image/png": 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\n", - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], - "source": [ - "a = ProposeMutationRoute(s1, s2)" - ] - }, - { - "cell_type": "code", - "execution_count": 10, - "metadata": {}, - "outputs": [], - "source": [ - "a.add_idx_to_common_core_of_mol1(4)" - ] - }, - { - "cell_type": "code", - "execution_count": 11, - "metadata": {}, - "outputs": [], - "source": [ - "a.add_idx_to_common_core_of_mol2(0)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": 14, - "metadata": {}, - "outputs": [ - { - "data": { - "image/svg+xml": [ - "\n", - "\n", - " \n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "0:CG331\n", - "1:CG331\n", - "2:HGA3\n", - "3:HGA3\n", - "4:HGA3\n", - "5:HGA3\n", - "6:HGA3\n", - "7:HGA3\n", - "" - ], - "text/plain": [ - "" - ] - }, - "execution_count": 14, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "SVG(a.show_common_core_on_mol1())" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Show both commen cores" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Generate the mutation list that is necessary to transform structure1 to the common core.\n", - "The intermediate states that are generated are located in different directories and can be run independently. The output_path variable defines where these directories are located." - ] - }, - { - "cell_type": "code", - "execution_count": 15, - "metadata": { - "scrolled": false - }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:217 - _transform_common_core()] ###########\n", - "[mutate.py:218 - _transform_common_core()] Atom that needs to be transformed: .\n", - "[mutate.py:219 - _transform_common_core()] Atom type of atom in cc1: CG331.\n", - "[mutate.py:220 - _transform_common_core()] Template atom: .\n", - "[mutate.py:221 - _transform_common_core()] Atom type of atom in cc2: CG321.\n", - "[mutate.py:217 - _transform_common_core()] ###########\n", - "[mutate.py:218 - _transform_common_core()] Atom that needs to be transformed: .\n", - "[mutate.py:219 - _transform_common_core()] Atom type of atom in cc1: HGA3.\n", - "[mutate.py:220 - _transform_common_core()] Template atom: .\n", - "[mutate.py:221 - _transform_common_core()] Atom type of atom in cc2: HGA2.\n", - "[mutate.py:217 - _transform_common_core()] ###########\n", - "[mutate.py:218 - _transform_common_core()] Atom that needs to be transformed: .\n", - "[mutate.py:219 - _transform_common_core()] Atom type of atom in cc1: HGA3.\n", - "[mutate.py:220 - _transform_common_core()] Template atom: .\n", - "[mutate.py:221 - _transform_common_core()] Atom type of atom in cc2: HGA2.\n", - "[mutate.py:217 - _transform_common_core()] ###########\n", - "[mutate.py:218 - _transform_common_core()] Atom that needs to be transformed: .\n", - "[mutate.py:219 - _transform_common_core()] Atom type of atom in cc1: HGA3.\n", - "[mutate.py:220 - _transform_common_core()] Template atom: .\n", - "[mutate.py:221 - _transform_common_core()] Atom type of atom in cc2: OG311.\n", - "[mutate.py:227 - _transform_common_core()] Bonded parameters need to be transformed for the cc1 topology.\n", - "[mutate.py:235 - _transform_common_core()] Charges at commen core need to be transformed\n", - "[state.py:73 - generate_intermediate_states()] Preparing for a total of 20 mutation steps\n", - "[state.py:78 - generate_intermediate_states()] Current step: 0\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst1\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst1\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 1\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst2\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst2\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0\n", - "[mutate.py:563 - _compensate_charge()] 0.0\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0\n", - "[mutate.py:563 - _compensate_charge()] 0.0\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 2\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst3\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst3\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0\n", - "[mutate.py:563 - _compensate_charge()] 0.0\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0\n", - "[mutate.py:563 - _compensate_charge()] 0.0\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 3\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst4\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst4\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0\n", - "[mutate.py:563 - _compensate_charge()] 0.0\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0\n", - "[mutate.py:563 - _compensate_charge()] 0.0\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 4\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst5\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst5\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0\n", - "[mutate.py:563 - _compensate_charge()] 0.0\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0\n", - "[mutate.py:563 - _compensate_charge()] 0.0\n", - "[mutate.py:564 - _compensate_charge()] ##############\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 5\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst6\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst6\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0\n", - "[mutate.py:563 - _compensate_charge()] 0.0\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0\n", - "[mutate.py:563 - _compensate_charge()] 0.0\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 1\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst7\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst7\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:660 - mutate()] Steric to zero mutation\n", - "[mutate.py:660 - mutate()] Steric to zero mutation\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 1\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst8\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst8\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:528 - _modify_type()] Setting RRR atomtype for atom: .\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.078\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0736\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 2.05\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 2.042\n", - "[mutate.py:528 - _modify_type()] Setting RRR atomtype for atom: .\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0262\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:528 - _modify_type()] Setting RRR atomtype for atom: .\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0262\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:528 - _modify_type()] Setting RRR atomtype for atom: .\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.057620000000000005\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.425\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.2\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 222.5\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 222.5\n", - "[mutate.py:387 - _mutate_bonds()] 222.5\n", - "[mutate.py:391 - _mutate_bonds()] New k: 222.5\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.53\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=222.5, req=1.5296000000000003)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.2\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 319.40000000000003\n", - "[mutate.py:391 - _mutate_bonds()] New k: 319.40000000000003\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=319.40000000000003, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.2\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 319.40000000000003\n", - "[mutate.py:391 - _mutate_bonds()] New k: 319.40000000000003\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=319.40000000000003, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.2\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 428.0\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:387 - _mutate_bonds()] 343.20000000000005\n", - "[mutate.py:391 - _mutate_bonds()] New k: 343.20000000000005\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=343.20000000000005, req=1.1728)\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.92\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.92\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 45.14\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.5\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.52000000000001\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 37.58\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.49800000000002\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 37.58\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.49800000000002\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.92\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.92\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.92\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:528 - _modify_type()] Setting RRR atomtype for atom: .\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.078\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0736\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 2.05\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 2.042\n", - "[mutate.py:528 - _modify_type()] Setting RRR atomtype for atom: .\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0262\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:528 - _modify_type()] Setting RRR atomtype for atom: .\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0262\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:528 - _modify_type()] Setting RRR atomtype for atom: .\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.057620000000000005\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.425\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.2\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 222.5\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 222.5\n", - "[mutate.py:387 - _mutate_bonds()] 222.5\n", - "[mutate.py:391 - _mutate_bonds()] New k: 222.5\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:393 - _mutate_bonds()] Old req: 1.53\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=222.5, req=1.5296000000000003)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.2\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 319.40000000000003\n", - "[mutate.py:391 - _mutate_bonds()] New k: 319.40000000000003\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=319.40000000000003, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.2\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 319.40000000000003\n", - "[mutate.py:391 - _mutate_bonds()] New k: 319.40000000000003\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=319.40000000000003, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.2\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 428.0\n", - "[mutate.py:387 - _mutate_bonds()] 343.20000000000005\n", - "[mutate.py:391 - _mutate_bonds()] New k: 343.20000000000005\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=343.20000000000005, req=1.1728)\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.92\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.92\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 45.14\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.5\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.52000000000001\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 37.58\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.49800000000002\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 37.58\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.49800000000002\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.92\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.92\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:437 - _mutate_angles()] New k: 36.92\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: C1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR0\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR0\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR1\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H2\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR2\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR2\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H3\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR3\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR3\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: C1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR0\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR0\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR1\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR1\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H2\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR2\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR2\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H3\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR3\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR3\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - CG331\n", - "[state.py:325 - _write_prm_file()] RRR0 CG331 222.50000 1.52960 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR1\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR1 319.40000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR2\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR2 319.40000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR3\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR3 343.20000 1.17280 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR1\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR1 36.92000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR2 36.92000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR3 45.14000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR2 35.50000 108.52000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR3 37.58000 108.49800 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR2-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR2 RRR0 RRR3 37.58000 108.49800 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 36.92000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 36.92000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 36.92000 110.10000 \n", - "\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 2\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst9\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst9\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.078\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.06920000000000001\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 2.05\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 2.034\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0284\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0284\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.09124\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.51\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.4\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 222.5\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 222.5\n", - "[mutate.py:387 - _mutate_bonds()] 222.5\n", - "[mutate.py:391 - _mutate_bonds()] New k: 222.5\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.53\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:398 - _mutate_bonds()] Bond(k=222.5, req=1.5292)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.4\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 316.8\n", - "[mutate.py:391 - _mutate_bonds()] New k: 316.8\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=316.8, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.4\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 316.8\n", - "[mutate.py:391 - _mutate_bonds()] New k: 316.8\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=316.8, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.4\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 428.0\n", - "[mutate.py:387 - _mutate_bonds()] 364.4\n", - "[mutate.py:391 - _mutate_bonds()] New k: 364.4\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=364.4, req=1.2346)\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.34\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.34\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 52.78\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.5\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.64000000000001\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 39.66\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.596\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 39.66\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.596\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.34\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.34\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.34\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.078\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.06920000000000001\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 2.05\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 2.034\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0284\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0284\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.09124\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.51\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.4\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 222.5\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 222.5\n", - "[mutate.py:387 - _mutate_bonds()] 222.5\n", - "[mutate.py:391 - _mutate_bonds()] New k: 222.5\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.53\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=222.5, req=1.5292)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.4\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 316.8\n", - "[mutate.py:391 - _mutate_bonds()] New k: 316.8\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=316.8, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.4\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 316.8\n", - "[mutate.py:391 - _mutate_bonds()] New k: 316.8\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=316.8, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.4\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 428.0\n", - "[mutate.py:387 - _mutate_bonds()] 364.4\n", - "[mutate.py:391 - _mutate_bonds()] New k: 364.4\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=364.4, req=1.2346)\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.34\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.34\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 52.78\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.5\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.64000000000001\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 39.66\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.596\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 39.66\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.596\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.34\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.34\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 36.34\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: C1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR0\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR0\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR1\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H2\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR2\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR2\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H3\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR3\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR3\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: C1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR0\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR0\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR1\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR1\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H2\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR2\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR2\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H3\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR3\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR3\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - CG331\n", - "[state.py:325 - _write_prm_file()] RRR0 CG331 222.50000 1.52920 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR1\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR1 316.80000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR2\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR2 316.80000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR3\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR3 364.40000 1.23460 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR1\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR1 36.34000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR2 36.34000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR3 52.78000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR2 35.50000 108.64000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR3 39.66000 108.59600 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR2-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR2 RRR0 RRR3 39.66000 108.59600 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 36.34000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 36.34000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 36.34000 110.10000 \n", - "\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 3\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst10\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst10\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.078\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0648\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 2.05\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 2.026\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.030600000000000002\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.030600000000000002\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.12485999999999998\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.595\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.6\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 222.5\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 222.5\n", - "[mutate.py:387 - _mutate_bonds()] 222.5\n", - "[mutate.py:391 - _mutate_bonds()] New k: 222.5\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.53\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=222.5, req=1.5288)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.6\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 314.20000000000005\n", - "[mutate.py:391 - _mutate_bonds()] New k: 314.20000000000005\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=314.20000000000005, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.6\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 314.20000000000005\n", - "[mutate.py:391 - _mutate_bonds()] New k: 314.20000000000005\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=314.20000000000005, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.6\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 428.0\n", - "[mutate.py:387 - _mutate_bonds()] 385.6\n", - "[mutate.py:391 - _mutate_bonds()] New k: 385.6\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=385.6, req=1.2964)\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.760000000000005\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.760000000000005\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 60.42\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.5\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.75999999999999\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 41.74\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.69400000000002\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 41.74\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.69400000000002\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.760000000000005\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.760000000000005\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.760000000000005\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.078\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0648\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 2.05\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 2.026\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.030600000000000002\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.030600000000000002\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.12485999999999998\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.595\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.6\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 222.5\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 222.5\n", - "[mutate.py:387 - _mutate_bonds()] 222.5\n", - "[mutate.py:391 - _mutate_bonds()] New k: 222.5\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.53\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=222.5, req=1.5288)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.6\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 314.20000000000005\n", - "[mutate.py:391 - _mutate_bonds()] New k: 314.20000000000005\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=314.20000000000005, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.6\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 314.20000000000005\n", - "[mutate.py:391 - _mutate_bonds()] New k: 314.20000000000005\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=314.20000000000005, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.6\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 428.0\n", - "[mutate.py:387 - _mutate_bonds()] 385.6\n", - "[mutate.py:391 - _mutate_bonds()] New k: 385.6\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=385.6, req=1.2964)\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.760000000000005\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.760000000000005\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 60.42\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.5\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.75999999999999\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 41.74\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.69400000000002\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 41.74\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.69400000000002\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.760000000000005\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.760000000000005\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.760000000000005\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: C1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR0\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR0\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR1\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H2\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR2\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR2\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H3\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR3\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR3\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: C1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR0\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR0\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR1\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR1\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H2\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR2\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR2\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H3\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR3\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR3\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - CG331\n", - "[state.py:325 - _write_prm_file()] RRR0 CG331 222.50000 1.52880 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR1\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR1 314.20000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR2\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR2 314.20000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR3\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR3 385.60000 1.29640 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR1\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR1 35.76000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR2 35.76000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR3 60.42000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR2 35.50000 108.76000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR3 41.74000 108.69400 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR2-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR2 RRR0 RRR3 41.74000 108.69400 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 35.76000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 35.76000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 35.76000 110.10000 \n", - "\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 4\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst11\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst11\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.078\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0604\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 2.05\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 2.018\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0328\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0328\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.15848\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.68\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.8\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 222.5\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 222.5\n", - "[mutate.py:387 - _mutate_bonds()] 222.5\n", - "[mutate.py:391 - _mutate_bonds()] New k: 222.5\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.53\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=222.5, req=1.5284)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.8\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 311.6\n", - "[mutate.py:391 - _mutate_bonds()] New k: 311.6\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=311.6, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.8\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 311.6\n", - "[mutate.py:391 - _mutate_bonds()] New k: 311.6\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=311.6, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.8\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 428.0\n", - "[mutate.py:387 - _mutate_bonds()] 406.8\n", - "[mutate.py:391 - _mutate_bonds()] New k: 406.8\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=406.8, req=1.3581999999999999)\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.18\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.18\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 68.06\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.5\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.88\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 43.82\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.792\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 43.82\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.792\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.18\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.18\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.18\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.078\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0604\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 2.05\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 2.018\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0328\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.0328\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.15848\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.68\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.8\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 222.5\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 222.5\n", - "[mutate.py:387 - _mutate_bonds()] 222.5\n", - "[mutate.py:391 - _mutate_bonds()] New k: 222.5\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.53\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=222.5, req=1.5284)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.8\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 311.6\n", - "[mutate.py:391 - _mutate_bonds()] New k: 311.6\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=311.6, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.8\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 311.6\n", - "[mutate.py:391 - _mutate_bonds()] New k: 311.6\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=311.6, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 0.8\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 428.0\n", - "[mutate.py:387 - _mutate_bonds()] 406.8\n", - "[mutate.py:391 - _mutate_bonds()] New k: 406.8\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=406.8, req=1.3581999999999999)\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.18\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.18\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 68.06\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.5\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.88\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 43.82\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.792\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 43.82\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.792\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.18\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.18\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.18\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: C1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR0\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR0\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR1\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H2\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR2\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR2\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H3\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR3\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR3\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: C1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR0\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR0\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR1\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR1\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H2\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR2\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR2\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H3\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR3\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR3\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - CG331\n", - "[state.py:325 - _write_prm_file()] RRR0 CG331 222.50000 1.52840 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR1\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR1 311.60000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR2\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR2 311.60000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR3\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR3 406.80000 1.35820 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR1\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR1 35.18000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR2 35.18000 110.10000 \n", - "\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR3 68.06000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR2 35.50000 108.88000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR3 43.82000 108.79200 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR2-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR2 RRR0 RRR3 43.82000 108.79200 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 35.18000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 35.18000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 35.18000 110.10000 \n", - "\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 5\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst12\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst12\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.078\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.056\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 2.05\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 2.01\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.035\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.035\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.1921\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.765\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 1.0\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 222.5\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 222.5\n", - "[mutate.py:387 - _mutate_bonds()] 222.5\n", - "[mutate.py:391 - _mutate_bonds()] New k: 222.5\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.53\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=222.5, req=1.528)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 1.0\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 309.0\n", - "[mutate.py:391 - _mutate_bonds()] New k: 309.0\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=309.0, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 1.0\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 309.0\n", - "[mutate.py:391 - _mutate_bonds()] New k: 309.0\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=309.0, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 1.0\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 428.0\n", - "[mutate.py:387 - _mutate_bonds()] 428.0\n", - "[mutate.py:391 - _mutate_bonds()] New k: 428.0\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=428.0, req=1.42)\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:437 - _mutate_angles()] New k: 34.6\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 34.6\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 75.7\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.5\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 109.0\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 45.9\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.89\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 45.9\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.89\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 34.6\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 34.6\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 34.6\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.078\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.056\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 2.05\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 2.01\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.035\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.035\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.34\n", - "[mutate.py:335 - _mutate_atoms()] Modifying atom: \n", - "[mutate.py:336 - _mutate_atoms()] Template atom: \n", - "[mutate.py:339 - _mutate_atoms()] Real epsilon: -0.024\n", - "[mutate.py:341 - _mutate_atoms()] New epsilon: -0.1921\n", - "[mutate.py:344 - _mutate_atoms()] Real rmin: 1.34\n", - "[mutate.py:346 - _mutate_atoms()] New rmin: 1.765\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 1.0\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 222.5\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 222.5\n", - "[mutate.py:387 - _mutate_bonds()] 222.5\n", - "[mutate.py:391 - _mutate_bonds()] New k: 222.5\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.53\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=222.5, req=1.528)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 1.0\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 309.0\n", - "[mutate.py:391 - _mutate_bonds()] New k: 309.0\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=309.0, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 1.0\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 309.0\n", - "[mutate.py:387 - _mutate_bonds()] 309.0\n", - "[mutate.py:391 - _mutate_bonds()] New k: 309.0\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=309.0, req=1.111)\n", - "[mutate.py:379 - _mutate_bonds()] ##############################\n", - "[mutate.py:380 - _mutate_bonds()] 1.0\n", - "[mutate.py:381 - _mutate_bonds()] Modifying bond: --; type=>\n", - "[mutate.py:383 - _mutate_bonds()] Template bond: --; type=>\n", - "[mutate.py:384 - _mutate_bonds()] Original value for k: 322.0\n", - "[mutate.py:385 - _mutate_bonds()] Target k: 428.0\n", - "[mutate.py:387 - _mutate_bonds()] 428.0\n", - "[mutate.py:391 - _mutate_bonds()] New k: 428.0\n", - "[mutate.py:393 - _mutate_bonds()] Old req: 1.111\n", - "[mutate.py:395 - _mutate_bonds()] Modified bond: --; type=>\n", - "[mutate.py:398 - _mutate_bonds()] Bond(k=428.0, req=1.42)\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 34.6\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 34.6\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 75.7\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 35.5\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 109.0\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 45.9\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.89\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 35.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 45.9\n", - "[mutate.py:439 - _mutate_angles()] Old k: 108.4\n", - "[mutate.py:441 - _mutate_angles()] New k: 108.89\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 34.6\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 34.6\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[mutate.py:431 - _mutate_angles()] Modifying angle: ----; type=>\n", - "[mutate.py:432 - _mutate_angles()] Template bond: ----; type=>\n", - "[mutate.py:433 - _mutate_angles()] Scaling k and theteq\n", - "[mutate.py:435 - _mutate_angles()] Old k: 37.5\n", - "[mutate.py:437 - _mutate_angles()] New k: 34.6\n", - "[mutate.py:439 - _mutate_angles()] Old k: 110.1\n", - "[mutate.py:441 - _mutate_angles()] New k: 110.1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: C1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR0\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR0\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR1\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H2\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR2\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR2\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H3\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR3\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR3\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: C1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR0\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR0\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR1\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR1\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H2\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR2\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR2\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H3\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR3\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR3\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - CG331\n", - "[state.py:325 - _write_prm_file()] RRR0 CG331 222.50000 1.52800 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR1\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR1 309.00000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR2\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR2 309.00000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR3\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR3 428.00000 1.42000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR1\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR1 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR2 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR3 75.70000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR2 35.50000 109.00000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR3 45.90000 108.89000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR2-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR2 RRR0 RRR3 45.90000 108.89000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 1\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst13\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst13\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:719 - _compensate_charge()] ##############\n", - "[mutate.py:720 - _compensate_charge()] Charge to compensate: 0.42\n", - "[mutate.py:722 - _compensate_charge()] ##############\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.27\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.19590000000000002\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.27\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.25950000000000006\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.09\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.10049999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.09\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.10049999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.09\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.04710000000000002\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.09\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.10049999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.09\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.10049999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.09\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.10049999999999999\n", - "[mutate.py:719 - _compensate_charge()] ##############\n", - "[mutate.py:720 - _compensate_charge()] Charge to compensate: 0.42\n", - "[mutate.py:722 - _compensate_charge()] ##############\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.27\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.19590000000000002\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.27\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.25950000000000006\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.09\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.10049999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.09\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.10049999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:761 - _mutate_charge()] Old charge: 0.09\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.04710000000000002\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.09\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.10049999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.09\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.10049999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.09\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.10049999999999999\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: C1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR0\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR0\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR1\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H2\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR2\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR2\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H3\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR3\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR3\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: C1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR0\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR0\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR1\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR1\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H2\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR2\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR2\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H3\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR3\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR3\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - CG331\n", - "[state.py:325 - _write_prm_file()] RRR0 CG331 222.50000 1.52800 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR1\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR1 309.00000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR2\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR2 309.00000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR3\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR3 428.00000 1.42000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR1\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR1 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR2 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR3 75.70000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR2 35.50000 109.00000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR3 45.90000 108.89000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR2-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR2 RRR0 RRR3 45.90000 108.89000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 2\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst14\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst14\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:719 - _compensate_charge()] ##############\n", - "[mutate.py:720 - _compensate_charge()] Charge to compensate: 0.42\n", - "[mutate.py:722 - _compensate_charge()] ##############\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.19590000000000002\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.12179999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.25950000000000006\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.24900000000000003\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.10049999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.11099999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.10049999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.11099999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.04710000000000002\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.18420000000000003\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.10049999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.11099999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.10049999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.11099999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.10049999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.11099999999999999\n", - "[mutate.py:719 - _compensate_charge()] ##############\n", - "[mutate.py:720 - _compensate_charge()] Charge to compensate: 0.42\n", - "[mutate.py:722 - _compensate_charge()] ##############\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.19590000000000002\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.12179999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.25950000000000006\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.24900000000000003\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.10049999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.11099999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.10049999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.11099999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.04710000000000002\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.18420000000000003\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.10049999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.11099999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.10049999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.11099999999999999\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.10049999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.11099999999999999\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: C1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR0\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR0\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR1\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H2\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR2\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR2\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H3\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR3\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR3\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: C1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR0\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR0\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR1\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR1\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H2\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR2\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR2\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H3\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR3\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR3\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - CG331\n", - "[state.py:325 - _write_prm_file()] RRR0 CG331 222.50000 1.52800 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR1\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR1 309.00000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR2\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR2 309.00000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR3\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR3 428.00000 1.42000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR1\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR1 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR2 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR3 75.70000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR2 35.50000 109.00000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR3 45.90000 108.89000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR2-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR2 RRR0 RRR3 45.90000 108.89000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 3\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst15\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst15\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:719 - _compensate_charge()] ##############\n", - "[mutate.py:720 - _compensate_charge()] Charge to compensate: 0.42\n", - "[mutate.py:722 - _compensate_charge()] ##############\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.12179999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.04770000000000001\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.24900000000000003\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.23850000000000002\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.11099999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1215\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.11099999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1215\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.18420000000000003\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.32130000000000003\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.11099999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1215\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.11099999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1215\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.11099999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1215\n", - "[mutate.py:719 - _compensate_charge()] ##############\n", - "[mutate.py:720 - _compensate_charge()] Charge to compensate: 0.42\n", - "[mutate.py:722 - _compensate_charge()] ##############\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.12179999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.04770000000000001\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.24900000000000003\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.23850000000000002\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.11099999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1215\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.11099999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1215\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.18420000000000003\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.32130000000000003\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.11099999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1215\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.11099999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1215\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.11099999999999999\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1215\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: C1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR0\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR0\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR1\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H2\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR2\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR2\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H3\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR3\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR3\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: C1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR0\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR0\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR1\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR1\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H2\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR2\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR2\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H3\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR3\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR3\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - CG331\n", - "[state.py:325 - _write_prm_file()] RRR0 CG331 222.50000 1.52800 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR1\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR1 309.00000 1.11100 \n", - "\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR2\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR2 309.00000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR3\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR3 428.00000 1.42000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR1\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR1 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR2 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR3 75.70000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR2 35.50000 109.00000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR3 45.90000 108.89000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR2-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR2 RRR0 RRR3 45.90000 108.89000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 4\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst16\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst16\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:719 - _compensate_charge()] ##############\n", - "[mutate.py:720 - _compensate_charge()] Charge to compensate: 0.42\n", - "[mutate.py:722 - _compensate_charge()] ##############\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.04770000000000001\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.02640000000000002\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.23850000000000002\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.22800000000000004\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.1215\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.13199999999999998\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.1215\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.13199999999999998\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.32130000000000003\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.45840000000000003\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.1215\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.13199999999999998\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.1215\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.13199999999999998\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.1215\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.13199999999999998\n", - "[mutate.py:719 - _compensate_charge()] ##############\n", - "[mutate.py:720 - _compensate_charge()] Charge to compensate: 0.42\n", - "[mutate.py:722 - _compensate_charge()] ##############\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.04770000000000001\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.02640000000000002\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.23850000000000002\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.22800000000000004\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.1215\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.13199999999999998\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.1215\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.13199999999999998\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.32130000000000003\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.45840000000000003\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.1215\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.13199999999999998\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.1215\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.13199999999999998\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.1215\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.13199999999999998\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: C1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR0\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR0\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR1\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H2\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR2\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR2\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H3\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR3\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR3\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: C1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR0\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR0\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR1\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR1\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H2\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR2\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR2\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H3\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR3\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR3\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - CG331\n", - "[state.py:325 - _write_prm_file()] RRR0 CG331 222.50000 1.52800 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR1\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR1 309.00000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR2\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR2 309.00000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR3\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR3 428.00000 1.42000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR1\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR1 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR2 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR3 75.70000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR2 35.50000 109.00000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR3 45.90000 108.89000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR2-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR2 RRR0 RRR3 45.90000 108.89000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 5\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst17\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethane/intst17\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:719 - _compensate_charge()] ##############\n", - "[mutate.py:720 - _compensate_charge()] Charge to compensate: 0.42\n", - "[mutate.py:722 - _compensate_charge()] ##############\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.02640000000000002\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1005\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.22800000000000004\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.21750000000000003\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.13199999999999998\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1425\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.13199999999999998\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1425\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.45840000000000003\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.5955\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.13199999999999998\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1425\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.13199999999999998\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:766 - _mutate_charge()] New charge: 0.1425\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.13199999999999998\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1425\n", - "[mutate.py:719 - _compensate_charge()] ##############\n", - "[mutate.py:720 - _compensate_charge()] Charge to compensate: 0.42\n", - "[mutate.py:722 - _compensate_charge()] ##############\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.02640000000000002\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1005\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.22800000000000004\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.21750000000000003\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.13199999999999998\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1425\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.13199999999999998\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1425\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: -0.45840000000000003\n", - "[mutate.py:766 - _mutate_charge()] New charge: -0.5955\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.13199999999999998\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1425\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.13199999999999998\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1425\n", - "[mutate.py:753 - _mutate_charge()] Scale charge for atom: \n", - "[mutate.py:759 - _mutate_charge()] Template atom: \n", - "[mutate.py:761 - _mutate_charge()] Old charge: 0.13199999999999998\n", - "[mutate.py:766 - _mutate_charge()] New charge: 0.1425\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: C1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR0\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR0\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H1\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR1\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR1\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H2\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR2\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR2\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H3\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: RRR3\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: RRR3\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: C1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR0\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR0\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H1\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR1\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR1\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H2\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR2\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR2\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H3\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: RRR3\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: RRR3\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - CG331\n", - "[state.py:325 - _write_prm_file()] RRR0 CG331 222.50000 1.52800 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR1\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR1 309.00000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR2\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR2 309.00000 1.11100 \n", - "\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: RRR0 - RRR3\n", - "[state.py:325 - _write_prm_file()] RRR0 RRR3 428.00000 1.42000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR1\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR1 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR2 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG331-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] CG331 RRR0 RRR3 75.70000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR2\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR2 35.50000 109.00000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR1-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR1 RRR0 RRR3 45.90000 108.89000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR2-RRR0-RRR3\n", - "[state.py:340 - _write_prm_file()] RRR2 RRR0 RRR3 45.90000 108.89000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: RRR0-CG331-HGA3\n", - "[state.py:340 - _write_prm_file()] RRR0 CG331 HGA3 34.60000 110.10000 \n", - "\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR1-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR2-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: RRR3-RRR0-CG331-HGA3\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n" - ] - } - ], - "source": [ - "mutation_list = a.generate_mutations_to_common_core_for_mol1(nr_of_steps_for_el=5, nr_of_steps_for_bonded_parameters=5)\n", - "i = IntermediateStateFactory(system=s1, mutation_list=mutation_list, configuration=configuration)\n", - "i.generate_intermediate_states()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Do the same for structure2" - ] - }, - { - "cell_type": "code", - "execution_count": 16, - "metadata": { - "scrolled": false - }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[mutate.py:258 - _mutate_to_common_core()] Will be decoupled: Idx:8 Element:H\n", - "[state.py:73 - generate_intermediate_states()] Preparing for a total of 8 mutation steps\n", - "[state.py:78 - generate_intermediate_states()] Current step: 0\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethanol/intst1\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethanol/intst1\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 1\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethanol/intst2\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethanol/intst2\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0.08399999999999996\n", - "[mutate.py:563 - _compensate_charge()] 0.010499999999999995\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0.08399999999999996\n", - "[mutate.py:563 - _compensate_charge()] 0.010499999999999995\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 2\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethanol/intst3\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethanol/intst3\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0.08400000000000002\n", - "[mutate.py:563 - _compensate_charge()] 0.010500000000000002\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0.08400000000000002\n", - "[mutate.py:563 - _compensate_charge()] 0.010500000000000002\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 3\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethanol/intst4\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethanol/intst4\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0.08399999999999999\n", - "[mutate.py:563 - _compensate_charge()] 0.010499999999999999\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0.08399999999999999\n", - "[mutate.py:563 - _compensate_charge()] 0.010499999999999999\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 4\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethanol/intst5\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethanol/intst5\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0.084\n", - "[mutate.py:563 - _compensate_charge()] 0.0105\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0.084\n", - "[mutate.py:563 - _compensate_charge()] 0.0105\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 5\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethanol/intst6\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethanol/intst6\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0.084\n", - "[mutate.py:563 - _compensate_charge()] 0.0105\n", - "[mutate.py:564 - _compensate_charge()] ##############\n", - "[mutate.py:614 - mutate()] Charges to zero mutation\n", - "[mutate.py:560 - _compensate_charge()] ##############\n", - "[mutate.py:561 - _compensate_charge()] Charge to compensate: 0.084\n", - "[mutate.py:563 - _compensate_charge()] 0.0105\n", - "[mutate.py:564 - _compensate_charge()] ##############\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n", - "[state.py:78 - generate_intermediate_states()] Current step: 1\n", - "[state.py:464 - _init_intermediate_state_dir()] - Created directory: - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethanol/intst7\n", - "[state.py:466 - _init_intermediate_state_dir()] - Writing in - /home/mwieder/Work/Projects/transformato/data/ethane-ethanol-solvation-free-energy/ethanol/intst7\n", - "[state.py:80 - generate_intermediate_states()] #########################################\n", - "[state.py:81 - generate_intermediate_states()] #########################################\n", - "[mutate.py:660 - mutate()] Steric to zero mutation\n", - "[mutate.py:660 - mutate()] Steric to zero mutation\n", - "[state.py:279 - _write_rtf_file()] - Setting dummy parameters ...\n", - "[state.py:280 - _write_rtf_file()] + Atom-Name: H6\n", - "[state.py:281 - _write_rtf_file()] + Atom-Type: HGP1\n", - "[state.py:282 - _write_rtf_file()] + Atom Dummy Type: DDD0\n", - "[state.py:306 - _write_prm_file()] - Setting dummy parameters ...\n", - "[state.py:307 - _write_prm_file()] + Atom-Name: H6\n", - "[state.py:308 - _write_prm_file()] + Atom-Type: HGP1\n", - "[state.py:309 - _write_prm_file()] + Atom Dummy Type: DDD0\n", - "[state.py:323 - _write_prm_file()] >> Setting dummy bond parameters for: OG311 - DDD0\n", - "[state.py:328 - _write_prm_file()] OG311 DDD0 545.00000 0.96000 \n", - "\n", - "[state.py:337 - _write_prm_file()] >> Setting dummy angle parameters for: CG321-OG311-DDD0\n", - "[state.py:343 - _write_prm_file()] CG321 OG311 DDD0 50.00000 106.00000 \n", - "\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: CG331-CG321-OG311-DDD0\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: HGA2-CG321-OG311-DDD0\n", - "[state.py:353 - _write_prm_file()] >> Setting dummy dihedral parameters for: HGA2-CG321-OG311-DDD0\n", - "[state.py:177 - _copy_files()] No restart file found for waterbox -- starting simulation from crd file.\n", - "[state.py:177 - _copy_files()] No restart file found for vacuum -- starting simulation from crd file.\n", - "[state.py:186 - _copy_files()] No crd file found for vacuum -- using parmed system structure to create crd file.\n" - ] - } - ], - "source": [ - "mutation_list = a.generate_mutations_to_common_core_for_mol2(nr_of_steps_for_el=5)\n", - "i = IntermediateStateFactory(system=s2, mutation_list=mutation_list, configuration=configuration)\n", - "i.generate_intermediate_states()\n" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Congratulations! You have generated all intermediate states to generate equilibrium samples from distributions that alchemically connect the two endpoints.\n", - "Runn the simulations and after they are finished continue below." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from transformato import FreeEnergyCalculator" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "f= FreeEnergyCalculator(configuration, '2OJ9-e1')\n", - "f.load_trajs(thinning=2)\n", - "f.calculate_dG_to_common_core()\n", - "f.show_summary()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "scrolled": false - }, - "outputs": [], - "source": [ - "f= FreeEnergyCalculator(configuration, '2OJ9-e2')\n", - "f.load_trajs(thinning=2)\n", - "f.calculate_dG_to_common_core()\n", - "f.show_summary()" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python (transformato)", - "language": "python", - "name": "transformato" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.7.3" - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/notebooks/example_ethane_methanol.ipynb b/notebooks/example_ethane_methanol.ipynb new file mode 100644 index 00000000..3faf40ae --- /dev/null +++ b/notebooks/example_ethane_methanol.ipynb @@ -0,0 +1,252 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from transformato import load_config_yaml, SystemStructure, IntermediateStateFactory, ProposeMutationRoute\n", + "from transformato.mutate import perform_mutations\n", + "from IPython.display import SVG\n", + "from transformato.utils import run_simulation, postprocessing\n", + "import warnings\n", + "warnings.filterwarnings(\"ignore\", module='parmed')\n" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Load the yaml configuration files" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "configuration = load_config_yaml(config='ethane-methanol-rsfe.yaml',\n", + " input_dir='../data/', output_dir='.')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Let's look at some of the parameters that are defined for this transformation. This is a test case, so we run a very short sampling phase of 100,000 steps with 0.1fs dt. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "configuration['simulation']" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Generate structures as defined in the yaml config files and generate the mutation factory." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "s1 = SystemStructure(configuration, \"structure1\")\n", + "s2 = SystemStructure(configuration, \"structure2\")\n", + "s1_to_s2 = ProposeMutationRoute(s1, s2)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Propose a route from structure1 and structure2 to a commen core that has the same elements, but may differ in atom types, bonded parameters and charges. The commen core is highlighted in red on both structures." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "s1_to_s2.propose_common_core()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## The common core is accepted without modificatinos and the necessary steps to reach the common core are printed" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "s1_to_s2.finish_common_core()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Show the common core with atom types" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "SVG(s1_to_s2.show_common_core_on_mol1())" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "SVG(s1_to_s2.show_common_core_on_mol2())" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Generate the mutation list that is necessary to transform structure1 to the common core.\n", + "The intermediate states that are generated are located in different directories and can be run independently. The output_path variable defines where these directories are located." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "scrolled": false + }, + "outputs": [], + "source": [ + "# generate the mutation list for the original\n", + "mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol1()\n", + "print(mutation_list.keys())\n", + "i = IntermediateStateFactory(\n", + "system=s1,\n", + "configuration=configuration,\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "perform_mutations(configuration=configuration, i=i, mutation_list=mutation_list)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Congratulations! You have generated all intermediate states to generate equilibrium samples from distributions that alchemically connect the one endpoint to the common core.\n", + "## No we need to start the sampling phase" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "run_simulation(i.output_files, engine='openMM')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Now let's calculate the free energy of ethane to the common core" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "ddG_openMM, dddG, f_openMM = postprocessing(\n", + " configuration,\n", + " name=\"ethane\",\n", + " engine=\"openMM\",\n", + " max_snapshots=600,\n", + ")\n", + "print(f'Free energy difference: {ddG_openMM} +- {dddG} [kT')\n" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## For the mutation ethane->methane-common-core we will put everything in the next cell" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol2()\n", + "print(mutation_list.keys())\n", + "i = IntermediateStateFactory(\n", + "system=s2,\n", + "configuration=configuration,\n", + ")\n", + "perform_mutations(configuration=configuration, i=i, mutation_list=mutation_list)\n", + "run_simulation(i.output_files, engine='openMM')\n", + "ddG_openMM, dddG, f_openMM = postprocessing(\n", + " configuration,\n", + " name=\"ethane\",\n", + " engine=\"openMM\",\n", + " max_snapshots=600,\n", + ")\n", + "print(f'Free energy difference: {ddG_openMM} +- {dddG} [kT')" + ] + } + ], + "metadata": { + "interpreter": { + "hash": "dd5a0dcf22df92be6c9c633fcdcf24a9350dc9a62c7998cc23d584c66421663b" + }, + "kernelspec": { + "display_name": "Python 3.9.6 64-bit ('transformato_v2': conda)", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.6" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/notebooks/example_toluene_methane.ipynb b/notebooks/example_toluene_methane.ipynb new file mode 100644 index 00000000..46c72cdf --- /dev/null +++ b/notebooks/example_toluene_methane.ipynb @@ -0,0 +1,255 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from transformato import load_config_yaml, SystemStructure, IntermediateStateFactory, ProposeMutationRoute\n", + "from transformato.mutate import perform_mutations\n", + "from IPython.display import SVG\n", + "from transformato.utils import run_simulation, postprocessing\n", + "import warnings\n", + "warnings.filterwarnings(\"ignore\", module='parmed')\n" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Load the yaml configuration files" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "configuration = load_config_yaml(config='toluene-methane-rsfe.yaml',\n", + " input_dir='../data/', output_dir='.')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Let's look at some of the parameters that are defined for this transformation. This is a test case, so we run a very short sampling phase of 100,000 steps with 0.1fs dt. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "configuration['simulation']" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Generate structures as defined in the yaml config files and generate the mutation factory." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "s1 = SystemStructure(configuration, \"structure1\")\n", + "s2 = SystemStructure(configuration, \"structure2\")\n", + "s1_to_s2 = ProposeMutationRoute(s1, s2)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Propose a route from structure1 and structure2 to a commen core that has the same elements, but may differ in atom types, bonded parameters and charges. The commen core is highlighted in red on both structures." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "s1_to_s2.propose_common_core()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## The common core is accepted without modificatinos and the necessary steps to reach the common core are printed" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "s1_to_s2.finish_common_core()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Show the common core with atom types" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "SVG(s1_to_s2.show_common_core_on_mol1())" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "SVG(s1_to_s2.show_common_core_on_mol2())" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Generate the mutation list that is necessary to transform structure1 to the common core.\n", + "## The intermediate states that are generated are located in different directories and can be run independently." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "scrolled": false + }, + "outputs": [], + "source": [ + "# generate the mutation list for the original\n", + "mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol1()\n", + "print(mutation_list.keys())\n", + "i = IntermediateStateFactory(\n", + "system=s1,\n", + "configuration=configuration,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Now the topologies for the alchemical states are generated. If you have a non-trivial mutation (i.e. a mutation for which the vdw potential of more than a single heavy atom will be turned-off) you should define the order in which the heavy atoms are turned off in `list_of_heavy_atoms_to_be_mutated`. It is possible to define more than a single atom to be turned off for an alchemical state by using tuple (i.e. `(11,9)`)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "perform_mutations(configuration=configuration, \n", + "i=i, \n", + "mutation_list=mutation_list, \n", + "list_of_heavy_atoms_to_be_mutated=[13, (11,9), (3,1)])" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Congratulations! You have generated all intermediate states to generate equilibrium samples from distributions that alchemically connect the one endpoint to the common core.\n", + "## No we need to start the sampling phase" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "run_simulation(i.output_files, engine='openMM')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Now let's calculate the free energy of ethane to the common core" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "ddG_openMM, dddG, f_openMM = postprocessing(\n", + " configuration,\n", + " name=\"toluene\",\n", + " engine=\"openMM\",\n", + " max_snapshots=600,\n", + ")\n", + "print(f'Free energy difference: {ddG_openMM} +- {dddG} [kT')\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol2()\n", + "print(mutation_list.keys())\n", + "i = IntermediateStateFactory(\n", + "system=s2,\n", + "configuration=configuration,\n", + ")\n", + "perform_mutations(configuration=configuration, i=i, mutation_list=mutation_list, nr_of_mutation_steps_charge=1)\n", + "run_simulation(i.output_files, engine='openMM')\n", + "ddG_openMM, dddG, f_openMM = postprocessing(\n", + " configuration,\n", + " name=\"methane\",\n", + " engine=\"openMM\",\n", + " max_snapshots=600,\n", + ")\n", + "print(f'Free energy difference: {ddG_openMM} +- {dddG} [kT')" + ] + } + ], + "metadata": { + "interpreter": { + "hash": "dd5a0dcf22df92be6c9c633fcdcf24a9350dc9a62c7998cc23d584c66421663b" + }, + "kernelspec": { + "display_name": "Python 3.9.6 64-bit ('transformato_v2': conda)", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.6" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/notebooks/toluene-methane-rsfe.yaml b/notebooks/toluene-methane-rsfe.yaml new file mode 100644 index 00000000..d34eddab --- /dev/null +++ b/notebooks/toluene-methane-rsfe.yaml @@ -0,0 +1,57 @@ +--- +################ +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/scripts/schrodinger_systems.py b/scripts/schrodinger_systems.py new file mode 100644 index 00000000..48324666 --- /dev/null +++ b/scripts/schrodinger_systems.py @@ -0,0 +1,45 @@ +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/transformato/analysis.py b/transformato/analysis.py index 1ead0175..b37f618b 100644 --- a/transformato/analysis.py +++ b/transformato/analysis.py @@ -149,7 +149,11 @@ def _thinning(self, any_list): further_thinning = max( int(new_length / self.nr_of_max_snapshots), 1 ) # thinning - return any_list[::further_thinning][: self.nr_of_max_snapshots], start, further_thinning + return ( + any_list[::further_thinning][: self.nr_of_max_snapshots], + start, + further_thinning, + ) def _merge_trajs(self) -> Tuple[dict, dict, int, dict]: """ @@ -176,11 +180,10 @@ def _merge_trajs(self) -> Tuple[dict, dict, int, dict]: conf_sub = self.configuration["system"][self.structure][env] for lambda_state in tqdm(range(1, nr_of_states + 1)): dcd_path = f"{self.base_path}/intst{lambda_state}/{conf_sub['intermediate-filename']}.dcd" - print(dcd_path) psf_path = f"{self.base_path}/intst{lambda_state}/{conf_sub['intermediate-filename']}.psf" if not os.path.isfile(dcd_path): raise RuntimeError(f"{dcd_path} does not exist.") - + traj = mdtraj.open(f"{dcd_path}") # read trajs, determin offset, start ,stride and unitcell lengths if start == -1: @@ -190,9 +193,9 @@ def _merge_trajs(self) -> Tuple[dict, dict, int, dict]: else: traj.seek(start) xyz, unitcell_lengths, _ = traj.read(stride=stride) - xyz = xyz[:self.nr_of_max_snapshots] + xyz = xyz[: self.nr_of_max_snapshots] - print(f'Len: {len(xyz)}, Start: {start}, Stride: {stride}') + logger.debug(f"Len: {len(xyz)}, Start: {start}, Stride: {stride}") # check that we have enough samples if len(xyz) < 10: @@ -202,16 +205,15 @@ def _merge_trajs(self) -> Tuple[dict, dict, int, dict]: # thin unitcell_lengths # make sure that we can work with vacuum environments - if env != 'vacuum': - unitcell_lengths = unitcell_lengths[:self.nr_of_max_snapshots] + if env != "vacuum": + unitcell_lengths = unitcell_lengths[: self.nr_of_max_snapshots] else: unitcell_lengths = np.zeros(len(xyz)) - - confs.extend(xyz/10) - unitcell_.extend(unitcell_lengths/10) - logger.info(f"{dcd_path}") - logger.info(f"Nr of snapshots: {len(xyz)}") + confs.extend(xyz / 10) + unitcell_.extend(unitcell_lengths / 10) + logger.debug(f"{dcd_path}") + logger.debug(f"Nr of snapshots: {len(xyz)}") N_k[env].append(len(xyz)) self.traj_files[env].append((dcd_path, psf_path)) @@ -219,13 +221,13 @@ def _merge_trajs(self) -> Tuple[dict, dict, int, dict]: snapshots[env] = confs unitcell[env] = unitcell_ assert len(confs) == len(unitcell_) - print(len(confs)) - print(N_k) + logger.debug(len(confs)) + logger.debug(N_k) return (snapshots, unitcell, nr_of_states, N_k) @staticmethod def _energy_at_ts( - simulation: Simulation, configuration, env: str, unitcell_lengths:list + simulation: Simulation, configuration, env: str, unitcell_lengths: list ): """ Calculates the potential energy with the correct periodic boundary conditions. @@ -235,7 +237,11 @@ def _energy_at_ts( bxl_y = unitcell_lengths[1] * (unit.nanometer) bxl_z = unitcell_lengths[2] * (unit.nanometer) - simulation.context.setPeriodicBoxVectors(vec3.Vec3(bxl_x,0,0), vec3.Vec3(0,bxl_y,0), vec3.Vec3(0,0,bxl_z)*unit.nanometer) + simulation.context.setPeriodicBoxVectors( + vec3.Vec3(bxl_x, 0, 0), + vec3.Vec3(0, bxl_y, 0), + vec3.Vec3(0, 0, bxl_z) * unit.nanometer, + ) simulation.context.setPositions(configuration) state = simulation.context.getState(getEnergy=True) return state.getPotentialEnergy() @@ -317,9 +323,10 @@ def _evaluate_traj_with_CHARMM( f.write(exe.stderr) pot_energies = self._parse_CHARMM_energy_output(path, env) - - logger.info(f"Number of entries in pot_energies list: {len(pot_energies)}") - logger.info(f"Number of entries in pot_energies list: {len(volumn_list)}") + logger.debug(f"Number of entries in pot_energies list: {len(pot_energies)}") + logger.debug(f"Number of entries in pot_energies list: {len(volumn_list)}") + if env != "vacuum": + assert len(pot_energies) == len(volumn_list) if volumn_list: assert len(volumn_list) == len(pot_energies) @@ -340,11 +347,13 @@ def _evaluate_e_on_all_snapshots_CHARMM( ): if env == "waterbox": unitcell_lengths = [ - (snapshots.unitcell_lengths[ts][0], - snapshots.unitcell_lengths[ts][1], - snapshots.unitcell_lengths[ts][2]) - for ts in range(len(snapshots)) - ] + ( + snapshots.unitcell_lengths[ts][0], + snapshots.unitcell_lengths[ts][1], + snapshots.unitcell_lengths[ts][2], + ) + for ts in range(len(snapshots)) + ] volumn_list = [ self._get_V_for_ts(unitcell_lengths, env, ts) @@ -363,7 +372,7 @@ def _evaluate_e_on_all_snapshots_CHARMM( ) def _evaluate_e_on_all_snapshots_openMM( - self, xyz_array: list, unitcell_lengths:list, lambda_state: int, env: str + self, xyz_array: list, unitcell_lengths: list, lambda_state: int, env: str ): """call for single processor run""" @@ -376,17 +385,21 @@ def _evaluate_e_on_all_snapshots_openMM( return np.array(energies) def _evaluate_e_with_openMM( - self, xyz_array:list, simulation, env:str, unitcell_lengths:list, - )->list: + self, + xyz_array: list, + simulation, + env: str, + unitcell_lengths: list, + ) -> list: """This function will be called from the mutliprocessing AND the single processor computational route""" energies = [] volumn_list = [ self._get_V_for_ts(unitcell_lengths, env, ts) for ts in range(len(xyz_array)) ] - - if env == 'vacuum': - unitcell_lengths = [0.,0.,0.] * len(xyz_array) + + if env == "vacuum": + unitcell_lengths = [0.0, 0.0, 0.0] * len(xyz_array) for ts in tqdm(range(len(xyz_array))): # calculate the potential energy @@ -396,12 +409,11 @@ def _evaluate_e_with_openMM( energies.append(red_e) return energies - def _analyse_results_using_mbar( self, env: str, snapshots: list, - unitcell:list, + unitcell: list, save_results: bool, engine: str, ): @@ -431,12 +443,12 @@ def _analyse_results_using_mbar( # write out traj in self.base_path for (dcd, psf) in self.traj_files[env]: traj = mdtraj.load( - f"{dcd}", - top=f"{psf}", + f"{dcd}", + top=f"{psf}", ) # return and append thinned trajs traj, _, _ = self._thinning(traj) - confs.append(traj) + confs.append(traj) joined_trajs = mdtraj.join(confs, check_topology=True) joined_trajs.save_dcd(f"{self.base_path}/traj.dcd") diff --git a/transformato/charmm_factory.py b/transformato/charmm_factory.py index c2ea9584..7a7b9f06 100644 --- a/transformato/charmm_factory.py +++ b/transformato/charmm_factory.py @@ -1,6 +1,6 @@ import datetime from os import stat -from transformato.constants import temperature +from transformato.constants import temperature, charmm_gpu from simtk import unit @@ -12,6 +12,7 @@ def __init__(self, configuration: dict, structure: str) -> None: self.configuration = configuration self.structure = structure self.vdw_switching_keyword = self._check_switching_function() + self.charmm_gpu = charmm_gpu def _get_simulations_parameters(self): prms = {} @@ -66,8 +67,6 @@ def generate_CHARMM_production_files(self, env: str) -> str: elif env == "complex": ###needs to be adaptet from waterbox to complex charmm_production_script += self._get_CHARMM_waterbox_production_body() - - else: raise NotImplementedError(f"Something went wrong with {env}.") @@ -210,7 +209,7 @@ def _get_CHARMM_production_header(self, env: str) -> str: stream charmm_toppar.str ! Read PSF -open read unit 10 card name {intermediate_filename}.psf +open read unit 10 card name {intermediate_filename}_corr.psf read psf unit 10 card ! Read Coordinate @@ -310,6 +309,15 @@ def _get_CHARMM_vacuum_production_body(self) -> str: def _get_CHARMM_waterbox_postprocessing_body(self): ##### solv phase ###### switch = self.vdw_switching_keyword + if self.configuration["simulation"].get("GPU", False) == True and self.charmm_gpu == 'domdec-gpu': + GPU_domdec = "domdec gpu only" + GPU_openMM = '' + elif self.configuration["simulation"].get("GPU", False) == True and self.charmm_gpu != 'domdec-gpu': + GPU_openMM = "omm on" + GPU_domdec = '' + else: + GPU_openMM = "" + GPU_domdec = '' body = f""" stream charmm_step3_pbcsetup.str @@ -332,7 +340,7 @@ def _get_CHARMM_waterbox_postprocessing_body(self): ! ! cons fix sele segi solv end -omm on +{GPU_openMM} !omm on nbonds atom vatom {switch} bycb - ctonnb 10.0 ctofnb 12.0 cutnb 12.0 cutim 12.0 - @@ -376,10 +384,22 @@ def _get_CHARMM_waterbox_production_body(self): nstep = self.configuration["simulation"]["parameters"]["nstep"] nstout = self.configuration["simulation"]["parameters"]["nstout"] nstdcd = self.configuration["simulation"]["parameters"]["nstdcd"] - # if self.configuration["simulation"].get("GPU", False) == True: - # GPU = f"""domdec gpu only""" - # else: - # GPU = "" + if self.configuration["simulation"].get("GPU", False) == True and self.charmm_gpu == 'domdec-gpu': + GPU_domdec = "!domdec gpu only" + GPU_openMM = '' + dyn = """ lang rbuf 0. tbath @temp ilbfrq 0 firstt @temp - + ECHECK 0""" + elif self.configuration["simulation"].get("GPU", False) == True and self.charmm_gpu != 'domdec-gpu': + GPU_openMM = "omm on" + GPU_domdec = '' + dyn = """ omm langevin gamma 10 firstt @temp finalt @temp - + prmc pref 1.0 iprsfrq 15""" + + else: + GPU_openMM = "" + GPU_domdec = '' + dyn = """ lang rbuf 0. tbath @temp ilbfrq 0 firstt @temp - + ECHECK 0""" body = f""" ! @@ -409,7 +429,7 @@ def _get_CHARMM_waterbox_production_body(self): ! Nonbonded Options ! -omm on +{GPU_openMM} !omm on nbonds atom vatom {switch} bycb - ctonnb 10.0 ctofnb 12.0 cutnb 16.0 cutim 16.0 - @@ -418,16 +438,6 @@ def _get_CHARMM_waterbox_production_body(self): energy -! -!use a restraint to place center of mass of the molecules near the origin -! - -!MMFP -!GEO rcm sphere - -! Xref @xcen Yref @ycen Zref @zcen XDIR 1.0 YDIR 1.0 ZDIR 1.0 - -! harmonic FORCE 1.0 select .not. ( hydrogen .or. resname TIP3 ) end -!END - shak bonh para fast sele segi SOLV end mini SD nstep 500 @@ -446,9 +456,9 @@ def _get_CHARMM_waterbox_production_body(self): scalar mass stat calc Pmass = int ( ?stot / 50.0 ) -!energy -!GPU -!energy +energy +{GPU_domdec} +energy set nstep = {nstep} set temp = {temperature.value_in_unit(unit.kelvin)} @@ -461,8 +471,7 @@ def _get_CHARMM_waterbox_production_body(self): iunread -1 iunwri -1 iuncrd 13 iunvel -1 kunit -1 - nsavc {nstdcd} nsavv 0 - PCONSTANT pref 1.0 pmass @Pmass pgamma 20.0 - - omm langevin gamma 10 firstt @temp finalt @temp - - prmc pref 1.0 iprsfrq 15 + {dyn} stop""" return body @@ -482,7 +491,7 @@ def _get_CHARMM_postprocessing_header(self, env: str) -> str: stream charmm_toppar.str ! Read PSF -open read unit 10 card name {intermediate_filename}.psf +open read unit 10 card name {intermediate_filename}_corr.psf read psf unit 10 card ! Read Coordinate diff --git a/transformato/constants.py b/transformato/constants.py index 525ab92a..853186ea 100644 --- a/transformato/constants.py +++ b/transformato/constants.py @@ -3,14 +3,22 @@ logger = logging.getLogger(__name__) -default_platform = "GPU" # CPU or GPU temperature = 303.15 * unit.kelvin kB = unit.BOLTZMANN_CONSTANT_kB * unit.AVOGADRO_CONSTANT_NA kT = kB * temperature - +charmm_gpu = "" +# charmm_gpu = 'domdec-gpu' #uncomment this if you want to use domdec-gpu this = sys.modules[__name__] # we can explicitly make assignments on it this.NUM_PROC = 1 +loeffler_testsystems_dir = "/home/mwieder/Work/Projects/transformato-systems/" + +##################################### +# config for tets +test_platform_openMM = "GPU" +test_platform_CHARMM = "CPU" +test_platform_override = True +##################################### def initialize_NUM_PROC(n_proc): @@ -23,9 +31,26 @@ def initialize_NUM_PROC(n_proc): print(msg) -def change_platform(configuration: dict): +def change_platform_to_test_platform(configuration: dict, engine: str): + + if engine == "openMM": + change_to = test_platform_openMM + elif engine == "CHARMM": + change_to = test_platform_CHARMM + else: + raise RecursionError() + + if change_to.upper() == "GPU": + configuration["simulation"]["GPU"] = True + print("Setting platform to GPU") + elif change_to.upper() == "CPU": + configuration["simulation"]["GPU"] = False + print("Setting platform to CPU") + else: + raise RuntimeError("something went wrong") + - change_to = default_platform +def change_platform_to(configuration: dict, change_to: str): if change_to.upper() == "GPU": configuration["simulation"]["GPU"] = True diff --git a/transformato/mutate.py b/transformato/mutate.py index 64f46917..7c0e90ff 100644 --- a/transformato/mutate.py +++ b/transformato/mutate.py @@ -10,13 +10,183 @@ from rdkit import Chem from rdkit.Chem import AllChem, Draw, rdFMCS from rdkit.Chem.Draw import rdMolDraw2D -from simtk.openmm.app.charmmpsffile import CharmmPsfFile from transformato.system import SystemStructure logger = logging.getLogger(__name__) +def _performe_linear_charge_scaling( + nr_of_steps: int, + intermediate_factory, + mutation, +): + + for lambda_value in np.linspace(1, 0, nr_of_steps + 1)[1:]: + print("####################") + print( + f"Coulomb scaling in step: {intermediate_factory.current_step} with lamb: {lambda_value}" + ) + print("####################") + intermediate_factory.write_state( + mutation_conf=mutation, + lambda_value_electrostatic=lambda_value, + ) + + +def _performe_linear_cc_scaling( + nr_of_steps: int, + intermediate_factory, + mutation, +) -> int: + + for lambda_value in np.linspace(1, 0, nr_of_steps + 1)[1:]: + print("####################") + print( + f"Perform paramteter scaling on cc in step: {intermediate_factory.current_step} with lamb: {lambda_value}" + ) + print("####################") + intermediate_factory.write_state( + mutation_conf=mutation, + common_core_transformation=lambda_value, + ) + + +def perform_mutations( + configuration: dict, + i, + mutation_list: list, + list_of_heavy_atoms_to_be_mutated: list = [], + nr_of_mutation_steps_charge: int = 5, + nr_of_mutation_steps_cc: int = 5, +): + """Performs the mutations necessary to mutate the physical endstate to the defined common core. + + Args: + configuration (dict): A configuration dictionary. + i ([type]): IntermediateState instance + mutation_list (list): list of mutation objects + list_of_heavy_atoms_to_be_mutated (list, optional): A list of atom indices that define the order in which the vdw parameters of the heavy atoms are turned off. Defaults to []. + nr_of_mutation_steps_charge (int, optional): Nr of steps to turne of the charges. Defaults to 5. + nr_of_mutation_steps_cc (int, optional): Nr of steps to interpolate between the common core parameters. Defaults to 5. + + Returns: + list: list of directories with the parameter and topology files + """ + from transformato.utils import map_lj_mutations_to_atom_idx + + ###################################### + # write endpoint mutation + ###################################### + print("####################") + print(f"Physical endstate in step: 1") + print("####################") + + i.write_state(mutation_conf=[]) + + ###################################### + # turn off electrostatics + ###################################### + m = mutation_list["charge"] + # turn off charges + try: + nr_of_mutation_steps_charge = configuration["system"]["structure1"]["mutation"][ + "steps_charge" + ] # defines the number of mutation steps for charge mutation + except KeyError: + nr_of_mutation_steps_charge = nr_of_mutation_steps_charge + + _performe_linear_charge_scaling( + nr_of_steps=nr_of_mutation_steps_charge, + intermediate_factory=i, + mutation=m, + ) + + ###################################### + # turn off LJ + ###################################### + + ###################################### + # Turn off hydrogens + + if mutation_list["hydrogen-lj"]: + print("####################") + print(f"Hydrogen vdW scaling in step: {i.current_step} with lamb: {0.0}") + print("####################") + i.write_state( + mutation_conf=mutation_list["hydrogen-lj"], + lambda_value_vdw=0.0, + ) + + ###################################### + # turn off lj of heavy atoms + + try: + list_of_heavy_atoms_to_be_mutated = configuration["system"]["structure1"][ + "mutation" + ]["heavy_atoms"] + except KeyError: + list_of_heavy_atoms_to_be_mutated = list_of_heavy_atoms_to_be_mutated + + mapping_of_atom_idx_to_mutation = map_lj_mutations_to_atom_idx(mutation_list["lj"]) + for heavy_atoms_to_turn_off_in_a_single_step in list_of_heavy_atoms_to_be_mutated: + logger.info( + f"turning off lj of heavy atom: {heavy_atoms_to_turn_off_in_a_single_step}" + ) + try: # heavy_atoms_to_turn_off_in_a_single_step can be a tuple or an integer + mutations = [ + mapping_of_atom_idx_to_mutation[heavy_atom_idx] + for heavy_atom_idx in heavy_atoms_to_turn_off_in_a_single_step + ] + except TypeError: + mutations = [ + mapping_of_atom_idx_to_mutation[ + heavy_atoms_to_turn_off_in_a_single_step + ] + ] + print("####################") + print( + f"Turn off Heavy atom vdW parameter in: {i.current_step} on atoms: {heavy_atoms_to_turn_off_in_a_single_step}" + ) + print("####################") + + i.write_state( + mutation_conf=mutations, + lambda_value_vdw=0.0, + ) + + ###################################### + # generate terminal LJ + ###################################### + print("####################") + print(f"Generate terminal LJ particle in step: {i.current_step}") + print("####################") + + i.write_state( + mutation_conf=mutation_list["default-lj"], + lambda_value_vdw=0.0, + ) + + ###################################### + # mutate common core + ###################################### + + if mutation_list["transform"]: + try: + nr_of_mutation_steps_cc = configuration["system"]["structure1"]["mutation"][ + "steps_common_core" + ] + except KeyError: + nr_of_mutation_steps_cc = nr_of_mutation_steps_cc + + # change bonded parameters on common core + _performe_linear_cc_scaling( + nr_of_steps=nr_of_mutation_steps_cc, + intermediate_factory=i, + mutation=mutation_list["transform"], + ) + + @dataclass class DummyRegion: mol_name: str @@ -641,12 +811,6 @@ def _show_common_core(self, mol, highlight): def generate_mutations_to_common_core_for_mol1(self) -> dict: """ Generates the mutation route to the common fore for mol1. - Parameters - ---------- - nr_of_steps_for_electrostatic : int - nr of steps used for linearly scaling the charges to zero - nr_of_steps_for_cc_transformation : int - Returns ---------- mutations: list list of mutations @@ -1356,7 +1520,7 @@ def _mutate_charge( round(sum([atom.initial_charge for atom in psf.view[f":{self.tlc}"].atoms])) ) # scale the charge of all atoms - logger.info(f"Scaling charge on: {self.atoms_to_be_mutated}") + print(f"Scaling charge on: {self.atoms_to_be_mutated}") for idx in self.atoms_to_be_mutated: odx = idx + offset atom = psf[odx] @@ -1557,190 +1721,59 @@ def mutate_pure_tautomers( # setup mutation and StateFactory mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol1() - i = IntermediateStateFactory( + i_tautomer1 = IntermediateStateFactory( system=system1, configuration=configuration, ) # write out states # start with charge - intst = 1 charges = mutation_list["charge"] - output_files_t1 = [] for lambda_value in np.linspace(1, 0, 2): # turn off charges - o, intst = i.write_state( + i_tautomer1.write_state( mutation_conf=charges, lambda_value_electrostatic=lambda_value, - intst_nr=intst, ) - output_files_t1.append(o) if single_state: - return (output_files_t1, []) - # turn off the lj of the hydrogen - lj = mutation_list["lj"] - o, intst = i.write_state( - mutation_conf=lj, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files_t1.append(o) - - # transform common core - for lambda_value in np.linspace(1, 0, nr_of_bonded_windows + 1)[1:]: - # turn off charges - o, intst = i.write_state( - mutation_conf=mutation_list["transform"], - common_core_transformation=lambda_value, - intst_nr=intst, - ) - output_files_t1.append(o) - - # setup other tautomer - mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol2() - i = IntermediateStateFactory( - system=system2, - configuration=configuration, - ) - # write out states - # start with charge - intst = 1 - output_files_t2 = [] - charges = mutation_list["charge"] - for lambda_value in np.linspace(1, 0, 2): - # turn off charges - o, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=lambda_value, - intst_nr=intst, - ) - output_files_t2.append(o) - - # turn off the lj of the hydrogen - lj = mutation_list["lj"] - o, intst = i.write_state( - mutation_conf=lj, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files_t2.append(o) + return (i_tautomer1.output_files, []) - return (output_files_t1, output_files_t2) - - -def mutate_systems( - config: str, - nr_of_bonded_windows: int = 4, - input_dir: str = "../data/", - output_dir: str = ".", - connected_dummy_regions_cc1: list = [], - connected_dummy_regions_cc2: list = [], - el_nr_of_states:int=5 -): - - from transformato import ( - IntermediateStateFactory, - ProposeMutationRoute, - SystemStructure, - load_config_yaml, - ) - - configuration = load_config_yaml( - config=config, input_dir=input_dir, output_dir=output_dir - ) - s1 = SystemStructure(configuration, "structure1") - s2 = SystemStructure(configuration, "structure2") - s1_to_s2 = ProposeMutationRoute(s1, s2) - - # setup mutation route - if connected_dummy_regions_cc1: - s1_to_s2.propose_common_core() - s1_to_s2.finish_common_core( - connected_dummy_regions_cc1=connected_dummy_regions_cc1 - ) - elif connected_dummy_regions_cc2: - s1_to_s2.propose_common_core() - s1_to_s2.finish_common_core( - connected_dummy_regions_cc2=connected_dummy_regions_cc2 - ) - elif connected_dummy_regions_cc2 and connected_dummy_regions_cc1: - s1_to_s2.propose_common_core() - s1_to_s2.finish_common_core( - connected_dummy_regions_cc1=connected_dummy_regions_cc1, - connected_dummy_regions_cc2=connected_dummy_regions_cc2, - ) - else: - raise RuntimeError() - - # setup mutation and StateFactory - mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol1() - - # system 1 - i = IntermediateStateFactory( - system=s1, - configuration=configuration, - ) - - # write out states - # start with charge - intst = 1 - charges = mutation_list["charge"] - output_files_t1 = [] - for lambda_value in np.linspace(1, 0, el_nr_of_states): - # turn off charges - o, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=lambda_value, - intst_nr=intst, - ) - output_files_t1.append(o) - # turn off the lj of the hydrogen lj = mutation_list["lj"] - o, intst = i.write_state( + i_tautomer1.write_state( mutation_conf=lj, lambda_value_vdw=0.0, - intst_nr=intst, ) - output_files_t1.append(o) # transform common core for lambda_value in np.linspace(1, 0, nr_of_bonded_windows + 1)[1:]: # turn off charges - o, intst = i.write_state( + i_tautomer1.write_state( mutation_conf=mutation_list["transform"], common_core_transformation=lambda_value, - intst_nr=intst, ) - output_files_t1.append(o) # setup other tautomer mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol2() - i = IntermediateStateFactory( + i_tautomer2 = IntermediateStateFactory( system=system2, configuration=configuration, ) # write out states # start with charge - intst = 1 - output_files_t2 = [] charges = mutation_list["charge"] for lambda_value in np.linspace(1, 0, 2): # turn off charges - o, intst = i.write_state( + i_tautomer2.write_state( mutation_conf=charges, lambda_value_electrostatic=lambda_value, - intst_nr=intst, ) - output_files_t2.append(o) # turn off the lj of the hydrogen lj = mutation_list["lj"] - o, intst = i.write_state( + i_tautomer2.write_state( mutation_conf=lj, lambda_value_vdw=0.0, - intst_nr=intst, ) - output_files_t2.append(o) - return (output_files_t1, output_files_t2) + return (i_tautomer1.output_files, i_tautomer2.output_files) diff --git a/transformato/schrodinger_systems.py b/transformato/schrodinger_systems.py deleted file mode 100644 index 5d2323a6..00000000 --- a/transformato/schrodinger_systems.py +++ /dev/null @@ -1,226 +0,0 @@ -import numpy as np -import logging -import transformato -logger = logging.getLogger(__name__) -from transformato.mutate import ProposeMutationRoute -from transformato.state import IntermediateStateFactory -from transformato.system import SystemStructure -from transformato.utils import load_config_yaml -def cdk2_structure1(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 the original - mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol1() - print(mutation_list.keys()) - output_files = [] - i = IntermediateStateFactory( - system=s1, - configuration=configuration, - ) - # write endpoint mutation - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - # start with charges - # turn off charges - charges = mutation_list["charge"] - nr_of_mutation_steps_charge = (configuration['system']['structure1']['mutation']['steps_charge']) # defines the number of mutation steps for charge mutation - - for lambda_value in np.linspace(1, 0, nr_of_mutation_steps_charge + 1)[1:]: - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - # turn off lj of heavy atoms - if type(configuration['system']['structure1']['mutation']['heavy_atoms']) == list: - for h in configuration['system']['structure1']['mutation']['heavy_atoms']: - logger.info(f'turning off lj of heavy atom: {h}') - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - for m in [ - [d[(h,)]], - ]: - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - else: - logger.info(f'there are no heavy atoms indicatet in the yaml file') - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - # change bonded parameters on common core - m = mutation_list["transform"] - for lambda_value in np.linspace(0.75, 0, configuration['system']['structure1']['mutation']['steps_common_core']): - # interpolate between parameters - output_file_base, intst = i.write_state( - mutation_conf=m, - common_core_transformation=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - return output_files, configuration # makes further processing easier - - #system2 is not necessary since we should use the same structure 2 for all cdk2 simulations - -def cdk2_both_structures(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 the original - mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol1() - print(mutation_list.keys()) - output_files = [] - i = IntermediateStateFactory( - system=s1, - configuration=configuration, - ) - # write endpoint mutation - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - # start with charges - # turn off charges - charges = mutation_list["charge"] - nr_of_mutation_steps_charge = (configuration['system']['structure1']['mutation']['steps_charge']) # defines the number of mutation steps for charge mutation - - for lambda_value in np.linspace(1, 0, nr_of_mutation_steps_charge + 1)[1:]: - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - # turn off lj of heavy atoms - if type(configuration['system']['structure1']['mutation']['heavy_atoms']) == list: - for h in configuration['system']['structure1']['mutation']['heavy_atoms']: - logger.info(f'turning off lj of heavy atom: {h}') - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - for m in [ - [d[(h,)]], - ]: - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - else: - logger.info(f'there are no heavy atoms indicatet in the yaml file') - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - # change bonded parameters on common core - m = mutation_list["transform"] - for lambda_value in np.linspace(0.75, 0, configuration['system']['structure1']['mutation']['steps_common_core']): - # interpolate between parameters - output_file_base, intst = i.write_state( - mutation_conf=m, - common_core_transformation=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - ############################### - ###### Structure 2 ######## - ############################### - mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol2() - i = IntermediateStateFactory( - system=s2, - configuration=configuration, - ) - output_files = [] - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - # start with charges - # turn off charges - charges = mutation_list["charge"] - nr_of_mutation_steps_charge = (configuration['system']['structure2']['mutation']['steps_charge']) # defines the number of mutation steps for charge mutation - for lambda_value in np.linspace(1, 0, nr_of_mutation_steps_charge + 1)[1:]: - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - # turn off lj of heavy atoms - if type(configuration['system']['structure2']['mutation']['heavy_atoms']) == list: - for h in configuration['system']['structure2']['mutation']['heavy_atoms']: - logger.info(f'turning off lj of heavy atom: {h}') - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - for m in [ - [d[(h,)]], - ]: - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - else: - logger.info(f'there are no heavy atoms indicatet in the yaml file') - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, - ) - diff --git a/transformato/state.py b/transformato/state.py index 4b9554f8..d6ebe7d1 100644 --- a/transformato/state.py +++ b/transformato/state.py @@ -36,11 +36,12 @@ def __init__( self.configuration = configuration self.vdw_switch: str self.charmm_factory = CharmmFactory(configuration, self.system.structure) + self.output_files = [] + self.current_step = 1 def write_state( self, mutation_conf: List, - intst_nr: int, lambda_value_electrostatic: float = 1.0, lambda_value_vdw: float = 1.0, common_core_transformation: float = 1.0, @@ -52,8 +53,6 @@ def write_state( ---------- mutation_conf : List [description] - intst_nr : int - [description] lambda_value_electrostatic : float, optional [description], by default 1.0 lambda_value_vdw : float, optional @@ -61,17 +60,10 @@ def write_state( common_core_transformation : float, optional [description], by default 1.0 - Returns - ------- - [type] - [description] - intst_nr : int - automatically incremented intst nr """ - logger.info("#########################################") - logger.info("#########################################") - output_file_base = self._init_intermediate_state_dir(intst_nr) + logger.debug("#########################################") + output_file_base = self._init_intermediate_state_dir(self.current_step) logger.info(f"Writing to {output_file_base}") for env in self.system.envs: @@ -107,7 +99,8 @@ def write_state( self._write_prm_file(self.system.psfs[env], output_file_base, self.system.tlc) self._write_toppar_str(output_file_base) self._copy_files(output_file_base) - return output_file_base, intst_nr + 1 + self.output_files.append(output_file_base) + self.current_step += 1 def _add_serializer(self, file): # adding serializer functions @@ -448,7 +441,7 @@ def _change_platform(self, file): i = 0 # counting lines if self.configuration["simulation"]["GPU"]: - logger.info("Preparing for CUDA") + logger.debug("Preparing for CUDA") for line in f.readlines(): if "CudaPrecision" in line and i == 0: i += 1 @@ -728,7 +721,7 @@ def _write_prm_file(self, psf, output_file_base, tlc): if any(hasattr(atom, "initial_type") for atom in [atom1, atom2, atom3]): if [atom1.type, atom2.type, atom3.type] in already_seen: - logger.info(f"Skipping {[atom1.type, atom2.type, atom3.type]}") + logger.debug(f"Skipping {[atom1.type, atom2.type, atom3.type]}") continue else: already_seen.append([atom1.type, atom2.type, atom3.type]) @@ -943,13 +936,13 @@ def _write_psf(psf, output_file_base: str, env: str): """ Writes the new psf and pdb file. """ - + with open(f"{output_file_base}/lig_in_{env}.psf", "w+") as f: psf.write_psf(f) string_object = StringIO() psf.write_psf(string_object) - # read in psf and correct some aspects of the file not suitable for CHARMM + # read in psf and correct some aspects of the file not suitable for CHARMM corrected_psf = psf_correction(string_object) with open(f"{output_file_base}/lig_in_{env}_corr.psf", "w+") as f: f.write(corrected_psf) @@ -962,7 +955,7 @@ def _init_intermediate_state_dir(self, nr: int): """ output_file_base = f"{self.path}/intst{nr}/" - logger.info(f" - Created directory: - {os.path.abspath(output_file_base)}") + logger.debug(f" - Created directory: - {os.path.abspath(output_file_base)}") os.makedirs(output_file_base) logger.info(f" - Writing in - {os.path.abspath(output_file_base)}") return output_file_base diff --git a/transformato/system.py b/transformato/system.py index ecfe1365..25c3dd1b 100644 --- a/transformato/system.py +++ b/transformato/system.py @@ -158,8 +158,9 @@ def _read_parameters(self, env: str) -> pm.charmm.CharmmParameterSet: parameter_files += (f"{toppar_dir}/par_all36_lipid.prm",) parameter_files += (f"{toppar_dir}/top_all36_lipid.rtf",) parameter_files += (f"{toppar_dir}/toppar_water_ions.str",) - parameter_files += (f"{toppar_dir}/toppar_all36_prot_na_combined.str",) # if modified aminoacids are needed - + parameter_files += ( + f"{toppar_dir}/toppar_all36_prot_na_combined.str", + ) # if modified aminoacids are needed # set up parameter objec parameter = pm.charmm.CharmmParameterSet(*parameter_files) @@ -362,4 +363,3 @@ def generate_atom_tables_from_psf( atom_name_to_atom_type, atom_idx_to_atom_partial_charge, ) - diff --git a/transformato/tests/config/test-2MFN-methane-rsfe.yaml b/transformato/tests/config/test-2MFN-methane-rsfe.yaml new file mode 100644 index 00000000..c16739da --- /dev/null +++ b/transformato/tests/config/test-2MFN-methane-rsfe.yaml @@ -0,0 +1,52 @@ +--- +################ +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" + 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 new file mode 100644 index 00000000..746b7793 --- /dev/null +++ b/transformato/tests/config/test-2MIN-methane-rsfe.yaml @@ -0,0 +1,52 @@ +--- +################ +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" + GPU: True + free-energy-type: "rsfe" +################ \ No newline at end of file diff --git a/transformato/tests/config/test-acetylacetone-tautomer-rsfe.yaml b/transformato/tests/config/test-acetylacetone-tautomer-rsfe.yaml index be9c0f11..fb449a8f 100644 --- a/transformato/tests/config/test-acetylacetone-tautomer-rsfe.yaml +++ b/transformato/tests/config/test-acetylacetone-tautomer-rsfe.yaml @@ -42,8 +42,8 @@ system: simulation: ################ parameters: - nstep: 2000000 - nstdcd: 500 + nstep: 100000 + nstdcd: 250 nstout: 5000 cons: None dt: 0.001 diff --git a/transformato/tests/generate_test_data.py b/transformato/tests/generate_test_data.py index a94d5c56..8467f5e0 100644 --- a/transformato/tests/generate_test_data.py +++ b/transformato/tests/generate_test_data.py @@ -13,7 +13,7 @@ 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="../../data/" + config=conf_path, input_dir="../../data/", output_dir=get_test_output_dir() ) (output_files_t1, output_files_t2), _, _ = setup_2OJ9_tautomer_pair_rsfe( @@ -27,7 +27,7 @@ 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="../../data/" + config=conf_path, input_dir="../../data/", output_dir=get_test_output_dir() ) (output_files_t1, output_files_t2), _, _ = setup_acetylacetone_tautomer_pair( @@ -41,7 +41,7 @@ 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="../../data/" + config=conf_path, input_dir="../../data/", output_dir=get_test_output_dir() ) (output_files_t1, output_files_t2), _, _ = setup_2OJ9_tautomer_pair_rbfe( diff --git a/transformato/tests/paths.py b/transformato/tests/paths.py new file mode 100644 index 00000000..b28f2470 --- /dev/null +++ b/transformato/tests/paths.py @@ -0,0 +1,6 @@ +import os + +def get_test_output_dir(): + f='/tmp/tf-tests' + os.makedirs(f, exist_ok=True) + return f \ No newline at end of file diff --git a/transformato/tests/test_misc.py b/transformato/tests/test_misc.py index 6648b5bb..63b07b0b 100644 --- a/transformato/tests/test_misc.py +++ b/transformato/tests/test_misc.py @@ -6,6 +6,7 @@ from transformato.analysis import return_reduced_potential from simtk import unit import numpy as np + # read in specific topology with parameters from transformato import ( load_config_yaml, @@ -13,6 +14,7 @@ from .test_mutation import ( _set_output_files_2oj9_tautomer_pair, ) +from transformato.tests.paths import get_test_output_dir def test_reduced_energy(): @@ -50,19 +52,31 @@ def test_convert_to_kT(): def test_change_platform(): - from ..constants import change_platform, platform + from ..constants import ( + change_platform_to_test_platform, + test_platform_openMM, + test_platform_CHARMM, + ) from ..utils import load_config_yaml configuration = load_config_yaml( config="transformato/tests/config/test-toluene-methane-rsfe.yaml", input_dir=".", - output_dir=".", + output_dir=get_test_output_dir(), ) - change_platform(configuration) + change_platform_to_test_platform(configuration, engine="openMM") print(configuration["simulation"]["GPU"]) - print(platform) - if platform.upper() == "CPU": + print(test_platform_openMM) + if test_platform_openMM.upper() == "CPU": + assert configuration["simulation"]["GPU"] == False + else: + assert configuration["simulation"]["GPU"] == True + + change_platform_to_test_platform(configuration, engine="CHARMM") + print(configuration["simulation"]["GPU"]) + print(test_platform_openMM) + if test_platform_CHARMM.upper() == "CPU": assert configuration["simulation"]["GPU"] == False else: assert configuration["simulation"]["GPU"] == True @@ -95,6 +109,7 @@ def test_old_scaling(): f = 1 - (1 - (1 - i)) * 2 print(f"{i}:{f}") + def test_reading_of_coords(): import mdtraj as md @@ -115,9 +130,9 @@ def test_reading_of_coords(): f"{b}/lig_in_{env}.psf", ) print(traj_load.xyz[0]) - + traj_open = md.open(f"{b}/lig_in_{env}.dcd") xyz, unitcell_lengths, _ = traj_open.read() - xyz = xyz/10 + xyz = xyz / 10 print(xyz[0]) - assert np.allclose(xyz[0], traj_load.xyz[0]) \ No newline at end of file + assert np.allclose(xyz[0], traj_load.xyz[0]) diff --git a/transformato/tests/test_mutation.py b/transformato/tests/test_mutation.py index 2759b810..c1d5e8e9 100644 --- a/transformato/tests/test_mutation.py +++ b/transformato/tests/test_mutation.py @@ -24,6 +24,8 @@ load_config_yaml, ) +from transformato.tests.paths import get_test_output_dir + def read_params(output_file_base): extlist = ["rtf", "prm", "str"] @@ -160,10 +162,13 @@ def test_proposed_mutation_mcs(): from rdkit.Chem import rdFMCS + workdir = get_test_output_dir() for conf in [ "transformato/tests/config/test-2oj9-rsfe.yaml", ]: - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml( + config=conf, input_dir="data/", output_dir=workdir + ) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -332,7 +337,9 @@ def test_proposed_mutation_mcs(): assert set(a.get_common_core_idx_mol1()) == cc1 for conf in ["transformato/tests/config/test-toluene-methane-rsfe.yaml"]: - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml( + config=conf, input_dir="data/", output_dir=workdir + ) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -363,10 +370,13 @@ def test_proposed_mutation_mcs(): def test_proposed_mutation_terminal_dummy_real_atom_match(): from rdkit.Chem import rdFMCS + workdir = get_test_output_dir() for conf in [ "transformato/tests/config/test-7-CPI-2-CPI-rsfe.yaml", ]: - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml( + config=conf, input_dir="data/", output_dir=workdir + ) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -406,11 +416,11 @@ def test_proposed_mutation_terminal_dummy_real_atom_match(): os.environ.get("TRAVIS", None) == "true", reason="Skip slow test on travis." ) def test_find_connected_dummy_regions1(): - + workdir = get_test_output_dir() from rdkit.Chem import rdFMCS conf = "transformato/tests/config/test-7-CPI-2-CPI-rsfe.yaml" - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=workdir) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -457,11 +467,10 @@ def test_find_connected_dummy_regions1(): def test_find_connected_dummy_regions2(): - from rdkit.Chem import rdFMCS - + workdir = get_test_output_dir() ################################################## conf = "transformato/tests/config/test-2oj9-rsfe.yaml" - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=workdir) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -547,13 +556,15 @@ def test_find_connected_dummy_regions2(): def test_common_core_for_multiple_systems(): - + workdir = get_test_output_dir() for conf in [ "transformato/tests/config/test-toluene-methane-rsfe.yaml", "transformato/tests/config/test-neopentane-methane-rsfe.yaml", "transformato/tests/config/test-ethane-methanol-rsfe.yaml", ]: - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml( + config=conf, input_dir="data/", output_dir=workdir + ) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -571,7 +582,8 @@ def test_common_core_for_multiple_systems(): def setup_systems(conf): - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + workdir = get_test_output_dir() + configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=workdir) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -628,7 +640,7 @@ def test_generate_mutation_list_for_multiple_systems(): if system_name == "neopentane-methane": configuration = load_config_yaml( - config=conf, input_dir="data/", output_dir="." + config=conf, input_dir="data/", output_dir=get_test_output_dir() ) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -660,11 +672,19 @@ def test_write_endpoint_state(): i_s2, ) = setup_systems(conf) - output_file_base, _ = i_s1.write_state(mutation_conf=[], intst_nr=1) - shutil.rmtree(output_file_base) + assert i_s1.current_step == 1 + i_s1.write_state(mutation_conf=[]) + assert i_s1.current_step == 2 + print(i_s1.output_files) + for opath in i_s1.output_files: + shutil.rmtree(opath) - output_file_base, _ = i_s2.write_state(mutation_conf=[], intst_nr=1) - shutil.rmtree(output_file_base) + assert i_s2.current_step == 1 + i_s2.write_state(mutation_conf=[]) + assert i_s2.current_step == 2 + print(i_s2.output_files) + for opath in i_s2.output_files: + shutil.rmtree(opath) def test_charges_at_endstate(): @@ -686,7 +706,7 @@ def test_charges_at_endstate(): i_s2, ) = setup_systems(conf) for i in [i_s1, i_s2]: - output_file_base, _ = i.write_state(mutation_conf=[], intst_nr=1) + i.write_state(mutation_conf=[]) # original psfs without charge change original_psf = {} @@ -696,7 +716,7 @@ def test_charges_at_endstate(): for env in i.system.envs: offset = i.system.offset[env] - mutated_psf, param = generate_psf(output_file_base, env) + mutated_psf, param = generate_psf(i.output_files[-1], env) for atom in i.system.mol.GetAtoms(): idx = atom.GetIdx() print(original_psf[env].atoms[idx + offset].charge) @@ -706,7 +726,9 @@ def test_charges_at_endstate(): mutated_psf.atoms[idx + offset].charge, rtol=1e-3, ) - shutil.rmtree(output_file_base) + + for opath in i.output_files: + shutil.rmtree(opath) def test_setup_dual_junction_system(): @@ -717,33 +739,28 @@ def test_setup_dual_junction_system(): ) # write out endpoint output_files = [] - output_file_base, intst = i_s1.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) + i_s1.write_state(mutation_conf=[]) charges = mutation_list_mol1["charge"] # start with charges # turn off charges - output_file_base, intst = i_s1.write_state( + i_s1.write_state( mutation_conf=charges, lambda_value_electrostatic=0.0, - intst_nr=intst, ) - output_files.append(output_file_base) # Turn off hydrogens hydrogen_lj_mutations = mutation_list_mol1["hydrogen-lj"] - output_file_base, intst = i_s1.write_state( + i_s1.write_state( mutation_conf=hydrogen_lj_mutations, lambda_value_vdw=0.0, - intst_nr=intst, ) - output_files.append(output_file_base) - for f in output_files: + for f in i_s1.output_files: shutil.rmtree(f) def test_charge_mutation_for_multiple_systems(): - + workdir = get_test_output_dir() for conf, system_name in zip( [ "transformato/tests/config/test-toluene-methane-rsfe.yaml", @@ -753,7 +770,9 @@ def test_charge_mutation_for_multiple_systems(): ["toluene-methane", "neopentane-methane", "ethane-methanol"], ): - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml( + config=conf, input_dir="data/", output_dir=workdir + ) # scale charges with 0.5 s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -783,15 +802,14 @@ def test_charge_mutation_for_multiple_systems(): mutation_list = a.generate_mutations_to_common_core_for_mol1() charges = mutation_list["charge"] - output_file_base, intst_nr = i.write_state( + i.write_state( mutation_conf=charges, lambda_value_electrostatic=lambda_charge, - intst_nr=0, ) for env in system.envs: offset = system.offset[env] # read in newly generated psf - mutated_psf, params = generate_psf(output_file_base, env) + mutated_psf, params = generate_psf(i.output_files[-1], env) for idx in charges[0].atoms_to_be_mutated: assert np.isclose( original_psf[env].atoms[idx + offset].charge @@ -799,14 +817,14 @@ def test_charge_mutation_for_multiple_systems(): mutated_psf.atoms[idx + offset].charge, rtol=1e-03, ) - - shutil.rmtree(output_file_base) + for opath in i.output_files: + shutil.rmtree(opath) def test_vdw_mutation_for_hydrogens_system1(): # testing terminal lj - from rdkit.Chem import rdFMCS + workdir = get_test_output_dir() for conf, system_name in zip( [ "transformato/tests/config/test-toluene-methane-rsfe.yaml", @@ -815,7 +833,9 @@ def test_vdw_mutation_for_hydrogens_system1(): ], ["toluene-methane", "neopentane-methane", "ethane-methanol"], ): - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml( + config=conf, input_dir="data/", output_dir=workdir + ) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -840,15 +860,14 @@ def test_vdw_mutation_for_hydrogens_system1(): for env in s1.envs: original_psf[env] = copy.deepcopy(s1.psfs[env]) terminal_lj_mutations = mutation_list["default-lj"] - output_file_base, intst_nr = i.write_state( + i.write_state( mutation_conf=terminal_lj_mutations, lambda_value_vdw=0.0, - intst_nr=0, ) print("Set epsilon/rmin to zero for selected atoms") for env in s1.envs: - new_psf, params = generate_psf(output_file_base, env) + new_psf, params = generate_psf(i.output_files[-1], env) # are the terminal lj parameter correctly set? offset = s1.offset[env] for terminal_lj in terminal_lj_mutations: @@ -879,20 +898,23 @@ def test_vdw_mutation_for_hydrogens_system1(): new_psf.atoms[idx].rmin, rtol=1e-3, ) - - shutil.rmtree(output_file_base) + for opath in i.output_files: + shutil.rmtree(opath) def test_vdw_mutation_for_hydrogens_system2(): from rdkit.Chem import rdFMCS + workdir = get_test_output_dir() for conf, system_name in zip( [ "transformato/tests/config/test-7-CPI-2-CPI-rsfe.yaml", ], ["7-CPI-2-CPI"], ): - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml( + config=conf, input_dir="data/", output_dir=workdir + ) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -914,15 +936,14 @@ def test_vdw_mutation_for_hydrogens_system2(): for lambda_value in [1.0, 0.5, 0.25]: # lj hydrogens scaling hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, _ = i.write_state( + i.write_state( mutation_conf=hydrogen_lj_mutations, lambda_value_vdw=lambda_value, - intst_nr=0, ) print("Set epsilon/rmin for selected atoms") for env in s1.envs: - new_psf, params = generate_psf(output_file_base, env) + new_psf, params = generate_psf(i.output_files[-1], env) # are the terminal lj parameter correctly set? offset = s1.offset[env] for hydrogen_lj in hydrogen_lj_mutations: @@ -953,18 +974,21 @@ def test_vdw_mutation_for_hydrogens_system2(): new_psf.atoms[idx].rmin, rtol=1e-3, ) - - shutil.rmtree(output_file_base) + for opath in i.output_files: + shutil.rmtree(opath) @pytest.mark.slowtest def test_bonded_mutation(): + workdir = get_test_output_dir() for conf in [ "transformato/tests/config/test-toluene-methane-rsfe.yaml", ]: - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml( + config=conf, input_dir="data/", output_dir=workdir + ) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -984,53 +1008,45 @@ def test_bonded_mutation(): # mutate everything else before touching bonded terms charges = mutation_list["charge"] # turn off charges - output_file_base, intst_nr = i.write_state( + i.write_state( mutation_conf=charges, lambda_value_electrostatic=0.0, - intst_nr=1, ) - output_files.append(output_file_base) # Turn of hydrogens hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst_nr = i.write_state( + i.write_state( mutation_conf=hydrogen_lj_mutations, lambda_value_vdw=0.0, - intst_nr=intst_nr, ) - output_files.append(output_file_base) # turn off heavy atoms - output_file_base, intst_nr = i.write_state( + i.write_state( mutation_conf=mutation_list["lj"], lambda_value_vdw=0.0, - intst_nr=intst_nr, ) - output_files.append(output_file_base) # generate terminal lj - output_file_base, intst_nr = i.write_state( + i.write_state( mutation_conf=mutation_list["default-lj"], lambda_value_vdw=0.0, - intst_nr=intst_nr, ) - output_files.append(output_file_base) m = mutation_list["transform"] for lambda_value in np.linspace(0.75, 0, 3): print(lambda_value) # turn off charges - output_file_base, intst_nr = i.write_state( + i.write_state( mutation_conf=m, common_core_transformation=lambda_value, - intst_nr=intst_nr, ) - output_files.append(output_file_base) - shutil.rmtree(output_file_base) + for opath in i.output_files: + shutil.rmtree(opath) @pytest.mark.slowtest def test_equivalent_endstates_vacuum(): + workdir = get_test_output_dir() import simtk.openmm as mm import simtk.openmm.app as app @@ -1381,8 +1397,10 @@ def test_bonded_mutation_atoms(caplog): from .test_mutation import setup_2OJ9_tautomer_pair_rsfe + workdir = get_test_output_dir() + conf = "transformato/tests/config/test-2oj9-rsfe.yaml" - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=workdir) (output_files_t1, output_files_t2), _, p = setup_2OJ9_tautomer_pair_rsfe( configuration=configuration @@ -1426,11 +1444,12 @@ def test_bonded_mutation_atoms(caplog): @pytest.mark.slowtest def test_bonded_mutation_bonds(caplog): caplog.set_level(logging.CRITICAL) + workdir = get_test_output_dir() from .test_mutation import setup_2OJ9_tautomer_pair_rsfe conf = "transformato/tests/config/test-2oj9-rsfe.yaml" - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=workdir) (output_files_t1, output_files_t2), _, p = setup_2OJ9_tautomer_pair_rsfe( configuration=configuration @@ -1483,8 +1502,10 @@ def test_bonded_mutation_angles(caplog): from copy import copy from .test_mutation import setup_2OJ9_tautomer_pair_rsfe + workdir = get_test_output_dir() + conf = "transformato/tests/config/test-2oj9-rsfe.yaml" - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=workdir) (output_files_t1, output_files_t2), _, p = setup_2OJ9_tautomer_pair_rsfe( configuration=configuration @@ -1555,11 +1576,12 @@ def test_bonded_mutation_angles(caplog): @pytest.mark.slowtest def test_bonded_mutation_dihedrals(caplog): caplog.set_level(logging.CRITICAL) + workdir = get_test_output_dir() from .test_mutation import setup_2OJ9_tautomer_pair_rsfe conf = "transformato/tests/config/test-2oj9-tautomer-pair-rsfe.yaml" - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=workdir) (output_files_t1, output_files_t2), _, p = setup_2OJ9_tautomer_pair_rsfe( configuration=configuration @@ -1673,6 +1695,8 @@ def test_bonded_mutation_dihedrals(caplog): def test_vdw_mutation_for_hydrogens_and_heavy_atoms(): from rdkit.Chem import rdFMCS + workdir = get_test_output_dir() + for conf, system_name in zip( [ "transformato/tests/config/test-toluene-methane-rsfe.yaml", @@ -1681,7 +1705,9 @@ def test_vdw_mutation_for_hydrogens_and_heavy_atoms(): ], ["toluene-methane", "neopentane-methane", "ethane-methanol"], ): - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml( + config=conf, input_dir="data/", output_dir=workdir + ) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -1712,7 +1738,6 @@ def test_vdw_mutation_for_hydrogens_and_heavy_atoms(): original_psf[env] = copy.deepcopy(s1.psfs[env]) # - intst_nr = 1 for lambda_vdw in [1.0, 0.0]: print(f"Lambda: {lambda_vdw}") output_files = [] @@ -1723,12 +1748,10 @@ def test_vdw_mutation_for_hydrogens_and_heavy_atoms(): print( f"Turn off lj for hydrogen atoms : {[e.atoms_to_be_mutated for e in hydrogen_lj_mutations]}" ) - output_file_base, intst_nr = i.write_state( + i.write_state( mutation_conf=hydrogen_lj_mutations, lambda_value_vdw=lambda_vdw, - intst_nr=intst_nr, ) - output_files.append(output_file_base) for mutation in hydrogen_lj_mutations: all_atoms_for_which_lj_turned_off.extend(mutation.vdw_atom_idx) @@ -1736,13 +1759,11 @@ def test_vdw_mutation_for_hydrogens_and_heavy_atoms(): for mutation in mutation_list["lj"]: print(f"Turn off lj for heavy atom : {mutation.atoms_to_be_mutated}") - output_file_base, intst_nr = i.write_state( + i.write_state( mutation_conf=[mutation], lambda_value_vdw=lambda_vdw, - intst_nr=intst_nr, ) all_atoms_for_which_lj_turned_off.extend(mutation.vdw_atom_idx) - output_files.append(output_file_base) # change to default lj terminal_lj_mutations = mutation_list["default-lj"] @@ -1754,12 +1775,10 @@ def test_vdw_mutation_for_hydrogens_and_heavy_atoms(): f"Turn off lj for terminal atom : {all_atoms_for_which_lj_turned_off}" ) - output_file_base, intst_nr = i.write_state( + i.write_state( mutation_conf=terminal_lj_mutations, lambda_value_vdw=0.0, - intst_nr=intst_nr, ) - output_files.append(output_file_base) print(f"Set epsilon/rmin to base * {lambda_vdw} for selected atoms") @@ -1767,7 +1786,7 @@ def test_vdw_mutation_for_hydrogens_and_heavy_atoms(): for env in s1.envs: print(env) # read in generated psf at last mutation step - new_psf, params = generate_psf(output_file_base, env) + new_psf, params = generate_psf(i.output_files[-1], env) offset = s1.offset[env] for idx in all_atoms_for_which_lj_turned_off: idxo = idx + offset @@ -1811,14 +1830,13 @@ def test_vdw_mutation_for_hydrogens_and_heavy_atoms(): rtol=1e-3, ) - shutil.rmtree(f"{system_name}-rsfe") + shutil.rmtree(f"{workdir}/{system_name}-rsfe") def setup_2OJ9_tautomer_pair_rsfe( configuration: dict, single_state=False, nr_of_bonded_windows: int = 4 ): from ..mutate import mutate_pure_tautomers - from ..constants import change_platform s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -1842,7 +1860,6 @@ def setup_2OJ9_tautomer_pair_rbfe( configuration: dict, single_state: bool = False, nr_of_bonded_windows: int = 4 ): from ..mutate import mutate_pure_tautomers - from ..constants import change_platform s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -1866,10 +1883,6 @@ def setup_acetylacetone_tautomer_pair( configuration: dict, single_state=False, nr_of_bonded_windows=4 ): from ..mutate import mutate_pure_tautomers - from ..constants import change_platform - - conf = "transformato/tests/config/test-acetylacetone-tautomer-rsfe.yaml" - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -1890,25 +1903,28 @@ def setup_acetylacetone_tautomer_pair( def test_acetylacetone_tautomer_pair(caplog): + workdir = get_test_output_dir() caplog.set_level(logging.DEBUG) conf = "transformato/tests/config/test-acetylacetone-tautomer-rsfe.yaml" - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=workdir) setup_acetylacetone_tautomer_pair(configuration=configuration) - shutil.rmtree("acetylacetone-keto-acetylacetone-enol-rsfe") + shutil.rmtree(f"{workdir}/acetylacetone-keto-acetylacetone-enol-rsfe") def test_2OJ9_tautomer_pair(caplog): + workdir = get_test_output_dir() caplog.set_level(logging.DEBUG) - conf = "transformato/tests/config/test-2oj9-rsfe.yaml" - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + conf = "transformato/tests/config/test-2oj9-tautomer-pair-rsfe.yaml" + configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=workdir) setup_2OJ9_tautomer_pair_rsfe(configuration=configuration) - shutil.rmtree("2OJ9-original-2OJ9-tautomer-rsfe") + shutil.rmtree(f"{workdir}/2OJ9-original-2OJ9-tautomer-rsfe") def test_full_mutation_system1(caplog): caplog.set_level(logging.WARNING) + workdir = get_test_output_dir() for conf, system_name in zip( [ @@ -1919,7 +1935,9 @@ def test_full_mutation_system1(caplog): ["toluene-methane", "neopentane-methane", "ethane-methanol"], ): print(system_name) - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml( + config=conf, input_dir="data/", output_dir=workdir + ) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -1939,14 +1957,12 @@ def test_full_mutation_system1(caplog): system=s1, configuration=configuration, ) - intst = 1 charges = mutation_list["charge"] for lambda_value in np.linspace(0, 1, 5): # turn off charges - output_file_base, intst = i.write_state( + i.write_state( mutation_conf=charges, lambda_value_electrostatic=1 - lambda_value, - intst_nr=intst, ) original_psf = {} @@ -1960,18 +1976,18 @@ def test_full_mutation_system1(caplog): print(mutation_list.keys()) # Turn of hydrogens terminal_lj_mutations = mutation_list["default-lj"] - _, intst = i.write_state( + i.write_state( mutation_conf=terminal_lj_mutations, lambda_value_vdw=lambda_vdw, - intst_nr=intst, ) for mutation in terminal_lj_mutations: all_atoms_for_which_lj_turned_off.extend(mutation.vdw_atom_idx) - shutil.rmtree(f"{system_name}-rsfe") + shutil.rmtree(f"{workdir}/{system_name}-rsfe") def test_full_mutation_system2(): + workdir = get_test_output_dir() for conf, system_name in zip( [ @@ -1980,7 +1996,9 @@ def test_full_mutation_system2(): ], ["toluene-methane", "neopentane-methane"], ): - configuration = load_config_yaml(config=conf, input_dir="data/", output_dir=".") + configuration = load_config_yaml( + config=conf, input_dir="data/", output_dir=workdir + ) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -2001,14 +2019,12 @@ def test_full_mutation_system2(): configuration=configuration, ) - intst = 1 charges = mutation_list["charge"] for lambda_value in np.linspace(0, 1, 5): # turn off charges - output_file_base, intst = i.write_state( + i.write_state( mutation_conf=charges, lambda_value_electrostatic=1 - lambda_value, - intst_nr=intst, ) original_psf = {} @@ -2022,10 +2038,9 @@ def test_full_mutation_system2(): print(mutation_list.keys()) # Turn of hydrogens hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( + i.write_state( mutation_conf=hydrogen_lj_mutations, lambda_value_vdw=lambda_vdw, - intst_nr=intst, ) for mutation in hydrogen_lj_mutations: @@ -2034,14 +2049,13 @@ def test_full_mutation_system2(): # turn off heavy atoms for mutation in mutation_list["lj"]: - output_file_base, intst = i.write_state( + i.write_state( mutation_conf=[mutation], lambda_value_vdw=lambda_vdw, - intst_nr=intst, ) all_atoms_for_which_lj_turned_off.extend(mutation.vdw_atom_idx) - new_psf, params = generate_psf(output_file_base, env) + new_psf, params = generate_psf(i.output_files[-1], env) print(f"Set epsilon/rmin to base * {lambda_vdw} for selected atoms") print(all_atoms_for_which_lj_turned_off) @@ -2074,4 +2088,61 @@ def test_full_mutation_system2(): rtol=1e-3, ) - shutil.rmtree(f"{system_name}-rsfe") + shutil.rmtree(f"{workdir}/{system_name}-rsfe") + + +def test_generate_list_of_heavy_atoms_to_mutate(): + from transformato.testsystems import mutate_neopentane_to_methane_cc + from transformato.utils import map_lj_mutations_to_atom_idx + from transformato.constants import loeffler_testsystems_dir + + # neopentane to methane + configuration = load_config_yaml( + config="transformato/tests/config/test-neopentane-methane-rsfe.yaml", + input_dir=loeffler_testsystems_dir, + output_dir=get_test_output_dir(), + ) + + s1 = SystemStructure(configuration, "structure1") + s2 = SystemStructure(configuration, "structure2") + + s1_to_s2 = ProposeMutationRoute(s1, s2) + s1_to_s2.propose_common_core() + s1_to_s2.finish_common_core( + connected_dummy_regions_cc1=[{0, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16}] + ) + + mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol1() + i = IntermediateStateFactory( + system=s1, + configuration=configuration, + ) + list_of_heavy_atom_mutations = map_lj_mutations_to_atom_idx(mutation_list["lj"]) + for key in list_of_heavy_atom_mutations: + print(key) + print(list_of_heavy_atom_mutations[key]) + assert list(list_of_heavy_atom_mutations.keys()) == [5, 9, 13] + + # toluene to methane + configuration = load_config_yaml( + config="transformato/tests/config/test-toluene-methane-rsfe.yaml", + input_dir=loeffler_testsystems_dir, + output_dir=get_test_output_dir(), + ) + + s1 = SystemStructure(configuration, "structure1") + s2 = SystemStructure(configuration, "structure2") + + s1_to_s2 = ProposeMutationRoute(s1, s2) + s1_to_s2.calculate_common_core() + + mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol1() + i = IntermediateStateFactory( + system=s1, + configuration=configuration, + ) + list_of_heavy_atom_mutations = map_lj_mutations_to_atom_idx(mutation_list["lj"]) + for key in list_of_heavy_atom_mutations: + print(key) + print(list_of_heavy_atom_mutations[key]) + assert list(list_of_heavy_atom_mutations.keys()) == [1, 3, 9, 11, 13] diff --git a/transformato/tests/test_postprocessing.py b/transformato/tests/test_postprocessing.py index 8cdc33f2..f8df0bba 100644 --- a/transformato/tests/test_postprocessing.py +++ b/transformato/tests/test_postprocessing.py @@ -7,8 +7,11 @@ import numpy as np import pytest import logging -from ..constants import initialize_NUM_PROC -from transformato.constants import change_platform +from transformato.constants import ( + initialize_NUM_PROC, +) +from transformato.tests.paths import get_test_output_dir +from transformato.utils import postprocessing # read in specific topology with parameters from transformato import ( @@ -21,47 +24,7 @@ ) -def postprocessing( - configuration: dict, - name: str = "methane", - engine: str = "openMM", - max_snapshots: int = 300, - show_summary: bool = False, - different_path_for_dcd: str = "", - only_single_state:str = '', -): - from transformato import FreeEnergyCalculator - - f = FreeEnergyCalculator(configuration, name) - if only_single_state == 'vacuum': - f.envs = ["vacuum"] - elif only_single_state == 'waterbox': - f.envs = ["waterbox"] - elif only_single_state == 'complex': - f.envs = ["complex"] - else: - print(f'Both states are considered') - - 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_single_state: - 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 +rbfe_test_systemes_generated = os.path.isdir("data/2OJ9-original-2OJ9-tautomer-rbfe") ########################################### @@ -83,7 +46,7 @@ def test_compare_energies_2OJ9_original_vacuum(caplog): configuration = load_config_yaml( config=conf, input_dir="data/", output_dir="data" ) # NOTE: for preprocessing input_dir is the output dir - change_platform(configuration) + f = FreeEnergyCalculator(configuration, "2OJ9-original") for idx, b in enumerate(output_files_t1): # used load_dcd for CHARMM @@ -96,8 +59,10 @@ def test_compare_energies_2OJ9_original_vacuum(caplog): # load dcd with openMM traj = md.open(f"{b}/lig_in_{env}.dcd") xyz, unitcell_lengths, _ = traj.read() - xyz = xyz/10 # correct the conversion - l_openMM = f._evaluate_e_on_all_snapshots_openMM(xyz, unitcell_lengths,idx + 1, env) + xyz = xyz / 10 # correct the conversion + l_openMM = f._evaluate_e_on_all_snapshots_openMM( + xyz, unitcell_lengths, idx + 1, env + ) assert len(l_charmm) == len(l_openMM) s = abs(np.array(l_charmm) - np.array(l_openMM)) @@ -110,6 +75,7 @@ def test_compare_energies_2OJ9_original_vacuum(caplog): def test_lazy_eval(): import mdtraj as md + base_path = f"data/2OJ9-original-2OJ9-tautomer-rsfe/2OJ9-original/intst1/" dcd_path = f"{base_path}/lig_in_waterbox.dcd" psf_file = f"{base_path}/lig_in_waterbox.psf" @@ -128,10 +94,7 @@ def test_lazy_eval(): print(unitcell_lengths[0]) print(len(unitcell_lengths)) assert len(unitcell_lengths) == 190 - print(unitcell_angles[0]) - - - + print(unitcell_angles[0]) @pytest.mark.system_2oj9 @@ -157,13 +120,15 @@ def test_compare_energies_2OJ9_original_waterbox(caplog): f"{b}/lig_in_{env}.dcd", f"{b}/lig_in_{env}.psf", ) - traj.save_dcd(f"{base}/traj.dcd",force_overwrite=True) + traj.save_dcd(f"{base}/traj.dcd", force_overwrite=True) l_charmm = f._evaluate_e_on_all_snapshots_CHARMM(traj, idx + 1, env) traj = md.open(f"{b}/lig_in_{env}.dcd") xyz, unitcell_lengths, _ = traj.read() - xyz = xyz/10 # correct the conversion - unitcell_lengths = unitcell_lengths/10 - l_openMM = f._evaluate_e_on_all_snapshots_openMM(xyz, unitcell_lengths,idx + 1, env) + xyz = xyz / 10 # correct the conversion + unitcell_lengths = unitcell_lengths / 10 + l_openMM = f._evaluate_e_on_all_snapshots_openMM( + xyz, unitcell_lengths, idx + 1, env + ) assert len(l_charmm) == len(l_openMM) s = abs(np.array(l_charmm) - np.array(l_openMM)) @@ -189,7 +154,6 @@ def test_compare_energies_2OJ9_tautomer_vacuum(caplog): configuration = load_config_yaml( config=conf, input_dir="data/", output_dir="data" ) # NOTE: for preprocessing input_dir is the output dir - change_platform(configuration) f = FreeEnergyCalculator(configuration, "2OJ9-tautomer") for idx, b in enumerate(output_files_t2): @@ -203,8 +167,10 @@ def test_compare_energies_2OJ9_tautomer_vacuum(caplog): # load dcd with openMM traj = md.open(f"{b}/lig_in_{env}.dcd") xyz, unitcell_lengths, _ = traj.read() - xyz = xyz/10 # correct the conversion - l_openMM = f._evaluate_e_on_all_snapshots_openMM(xyz, unitcell_lengths,idx + 1, env) + xyz = xyz / 10 # correct the conversion + l_openMM = f._evaluate_e_on_all_snapshots_openMM( + xyz, unitcell_lengths, idx + 1, env + ) assert len(l_charmm) == len(l_openMM) s = abs(np.array(l_charmm) - np.array(l_openMM)) @@ -243,9 +209,11 @@ def test_compare_energies_2OJ9_tautomer_waterbox(caplog): # load dcd with openMM traj = md.open(f"{b}/lig_in_{env}.dcd") xyz, unitcell_lengths, _ = traj.read() - xyz = xyz/10 # correct the conversion - unitcell_lengths = unitcell_lengths/10 - l_openMM = f._evaluate_e_on_all_snapshots_openMM(xyz, unitcell_lengths,idx + 1, env) + xyz = xyz / 10 # correct the conversion + unitcell_lengths = unitcell_lengths / 10 + l_openMM = f._evaluate_e_on_all_snapshots_openMM( + xyz, unitcell_lengths, idx + 1, env + ) assert len(l_charmm) == len(l_openMM) s = abs(np.array(l_charmm) - np.array(l_openMM)) mae = np.sum(s) / len(s) @@ -255,30 +223,29 @@ def test_compare_energies_2OJ9_tautomer_waterbox(caplog): print(f"{e_charmm}, {e_openMM}: {e_charmm - e_openMM}") assert np.isclose(e_charmm, e_openMM, rtol=0.1) -@pytest.mark.system_2oj9 -@pytest.mark.slowtest -@pytest.mark.skipif( - os.environ.get("TRAVIS", None) == "true", reason="Skip slow test on travis." -) -def test_2oj9_calculate_rbfe_with_openMM_only_complex(): - initialize_NUM_PROC(1) +# @pytest.mark.system_2oj9 +# @pytest.mark.slowtest +# @pytest.mark.skipif( +# os.environ.get("TRAVIS", None) == "true", reason="Skip slow test on travis." +# ) +# def test_2oj9_calculate_rbfe_with_openMM_only_complex(): - conf = "transformato/tests/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=10_000, - only_single_state='complex' - ) +# initialize_NUM_PROC(1) +# conf = "transformato/tests/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=10_000, +# only_single_state='complex' +# ) @pytest.mark.system_2oj9 @@ -293,7 +260,6 @@ def test_2oj9_calculate_rsfe_with_openMM(caplog): configuration = load_config_yaml( config=conf, input_dir="data/", output_dir="data" ) # NOTE: for preprocessing input_dir is the output dir - #change_platform(configuration) # 2OJ9-original to tautomer common core ddG_openMM, dddG, f_openMM = postprocessing( @@ -317,7 +283,6 @@ def test_2oj9_calculate_rsfe_with_different_engines(): configuration = load_config_yaml( config=conf, input_dir="data/", output_dir="data" ) # NOTE: for preprocessing input_dir is the output dir - change_platform(configuration) # 2OJ9-original to tautomer common core ddG_charmm, dddG, f_charmm = postprocessing( @@ -345,6 +310,7 @@ def test_2oj9_calculate_rsfe_with_different_engines(): assert np.isclose(ddG_charmm, 1.6579906682671464) print(ddG_openMM, ddG_charmm) # 2OJ9-tautomer to tautomer common core + ddG_charmm, dddG, f_charmm = postprocessing( configuration, name="2OJ9-tautomer", engine="CHARMM", max_snapshots=600 ) @@ -385,9 +351,8 @@ def test_2oj9_calculate_rsfe_with_different_switches(caplog): # vfswitch conf_path = "transformato/tests/config/test-2oj9-tautomer-pair-rsfe_vfswitch.yaml" configuration = load_config_yaml( - config=conf_path, input_dir="data/", output_dir="." + config=conf_path, input_dir="data/", output_dir=get_test_output_dir() ) # NOTE: for preprocessing input_dir is the output dir - change_platform(configuration) # generate samples (output_files_t1, output_files_t2), _, _ = setup_2OJ9_tautomer_pair_rsfe( @@ -428,12 +393,12 @@ def test_2oj9_calculate_rsfe_with_different_switches(caplog): # switch conf_path = "transformato/tests/config/test-2oj9-tautomer-pair-rsfe_vswitch.yaml" configuration = load_config_yaml( - config=conf_path, input_dir="data/", output_dir="." + config=conf_path, input_dir="data/", output_dir=get_test_output_dir() ) # NOTE: for preprocessing input_dir is the output dir run_simulation(output_files_t1) configuration = load_config_yaml( - config=conf_path, input_dir="data/", output_dir="." + config=conf_path, input_dir="data/", output_dir=get_test_output_dir() ) # NOTE: for preprocessing input_dir is the output dir f = FreeEnergyCalculator(configuration, "2OJ9-original") @@ -485,11 +450,12 @@ def test_2oj9_calculate_rsfe_with_different_switches(caplog): @pytest.mark.system_2oj9 @pytest.mark.slowtest @pytest.mark.skipif( - os.environ.get("TRAVIS", None) == "true", reason="Skip slow test on travis." + rbfe_test_systemes_generated == False, + reason="These calculations need outside testsystems.", ) def test_2oj9_calculate_rbfe_with_openMM(): - initialize_NUM_PROC(4) + initialize_NUM_PROC(1) conf = "transformato/tests/config/test-2oj9-tautomer-pair-rbfe.yaml" configuration = load_config_yaml( @@ -533,13 +499,18 @@ def test_compare_energies_acetylacetone_enol_vacuum(caplog): ) traj.save_dcd(f"{base}/traj.dcd") l_charmm = f._evaluate_e_on_all_snapshots_CHARMM(traj, idx + 1, env) - l_openMM = f._evaluate_e_on_all_snapshots_openMM(traj, idx + 1, env) - + # load dcd with openMM + traj = md.open(f"{b}/lig_in_{env}.dcd") + xyz, unitcell_lengths, _ = traj.read() + xyz = xyz / 10 # correct the conversion + l_openMM = f._evaluate_e_on_all_snapshots_openMM( + xyz, unitcell_lengths, idx + 1, env + ) assert len(l_charmm) == len(l_openMM) s = abs(np.array(l_charmm) - np.array(l_openMM)) - print(s) mae = np.sum(s) / len(s) - assert mae < 0.005 + print(mae) + assert mae < 1.0 for e_charmm, e_openMM in zip(l_charmm, l_openMM): assert np.isclose(e_charmm, e_openMM, rtol=1e-2) @@ -571,14 +542,21 @@ def test_compare_energies_acetylacetone_enol_waterbox(caplog): f"{b}/lig_in_{env}.dcd", f"{b}/lig_in_{env}.psf", ) - traj.save_dcd(f"{base}/traj.dcd") + # used load_dcd for CHARMM + traj.save_dcd(f"{base}/traj.dcd", force_overwrite=True) l_charmm = f._evaluate_e_on_all_snapshots_CHARMM(traj, idx + 1, env) - l_openMM = f._evaluate_e_on_all_snapshots_openMM(traj, idx + 1, env) - + # load dcd with openMM + traj = md.open(f"{b}/lig_in_{env}.dcd") + xyz, unitcell_lengths, _ = traj.read() + xyz = xyz / 10 # correct the conversion + unitcell_lengths = unitcell_lengths / 10 + l_openMM = f._evaluate_e_on_all_snapshots_openMM( + xyz, unitcell_lengths, idx + 1, env + ) assert len(l_charmm) == len(l_openMM) s = abs(np.array(l_charmm) - np.array(l_openMM)) - print(s) mae = np.sum(s) / len(s) + print(mae) assert mae < 1.0 for e_charmm, e_openMM in zip(l_charmm, l_openMM): @@ -610,15 +588,21 @@ def test_compare_energies_acetylacetone_keto_vacuum(caplog): f"{b}/lig_in_{env}.dcd", f"{b}/lig_in_{env}.psf", ) - traj.save_dcd(f"{base}/traj.dcd") + # used load_dcd for CHARMM + traj.save_dcd(f"{base}/traj.dcd", force_overwrite=True) l_charmm = f._evaluate_e_on_all_snapshots_CHARMM(traj, idx + 1, env) - l_openMM = f._evaluate_e_on_all_snapshots_openMM(traj, idx + 1, env) - + # load dcd with openMM + traj = md.open(f"{b}/lig_in_{env}.dcd") + xyz, unitcell_lengths, _ = traj.read() + xyz = xyz / 10 # correct the conversion + l_openMM = f._evaluate_e_on_all_snapshots_openMM( + xyz, unitcell_lengths, idx + 1, env + ) assert len(l_charmm) == len(l_openMM) s = abs(np.array(l_charmm) - np.array(l_openMM)) - print(s) mae = np.sum(s) / len(s) - assert mae < 0.005 + print(mae) + assert mae < 1.0 for e_charmm, e_openMM in zip(l_charmm, l_openMM): assert np.isclose(e_charmm, e_openMM, rtol=1e-2) @@ -649,14 +633,21 @@ def test_compare_energies_acetylacetone_keto_waterbox(caplog): f"{b}/lig_in_{env}.dcd", f"{b}/lig_in_{env}.psf", ) - traj.save_dcd(f"{base}/traj.dcd") + # used load_dcd for CHARMM + traj.save_dcd(f"{base}/traj.dcd", force_overwrite=True) l_charmm = f._evaluate_e_on_all_snapshots_CHARMM(traj, idx + 1, env) - l_openMM = f._evaluate_e_on_all_snapshots_openMM(traj, idx + 1, env) - + # load dcd with openMM + traj = md.open(f"{b}/lig_in_{env}.dcd") + xyz, unitcell_lengths, _ = traj.read() + xyz = xyz / 10 # correct the conversion + unitcell_lengths = unitcell_lengths / 10 + l_openMM = f._evaluate_e_on_all_snapshots_openMM( + xyz, unitcell_lengths, idx + 1, env + ) assert len(l_charmm) == len(l_openMM) s = abs(np.array(l_charmm) - np.array(l_openMM)) - print(s) mae = np.sum(s) / len(s) + print(mae) assert mae < 1.0 for e_charmm, e_openMM in zip(l_charmm, l_openMM): @@ -743,7 +734,7 @@ def test_acetylacetone_calculate_rsfe_with_different_engines_only_vacuum(): name="acetylacetone-enol", engine="CHARMM", max_snapshots=10_000, - only_vacuum=True, + only_single_state="vacuum", ) print(ddG_charmm, dddG) @@ -752,7 +743,7 @@ def test_acetylacetone_calculate_rsfe_with_different_engines_only_vacuum(): name="acetylacetone-enol", engine="openMM", max_snapshots=10_000, - only_vacuum=True, + only_single_state="vacuum", ) print(ddG_charmm, dddG) @@ -768,7 +759,7 @@ def test_acetylacetone_calculate_rsfe_with_different_engines_only_vacuum(): name="acetylacetone-keto", engine="CHARMM", max_snapshots=10_000, - only_vacuum=True, + only_single_state="vacuum", ) print(ddG_charmm, dddG) ddG_openMM, dddG, f_openMM = postprocessing( @@ -776,7 +767,7 @@ def test_acetylacetone_calculate_rsfe_with_different_engines_only_vacuum(): name="acetylacetone-keto", engine="openMM", max_snapshots=10_000, - only_vacuum=True, + only_single_state="vacuum", ) print(ddG_charmm, dddG) assert np.isclose( @@ -821,13 +812,21 @@ def test_compare_energies_methane_vacuum(caplog): f"{b}/lig_in_{env}.dcd", f"{b}/lig_in_{env}.psf", ) - traj.save_dcd(f"{base}/traj.dcd") + # used load_dcd for CHARMM + traj.save_dcd(f"{base}/traj.dcd", force_overwrite=True) l_charmm = f._evaluate_e_on_all_snapshots_CHARMM(traj, idx + 1, env) - l_openMM = f._evaluate_e_on_all_snapshots_openMM(traj, idx + 1, env) - + # load dcd with openMM + traj = md.open(f"{b}/lig_in_{env}.dcd") + xyz, unitcell_lengths, _ = traj.read() + xyz = xyz / 10 # correct the conversion + unitcell_lengths = unitcell_lengths + l_openMM = f._evaluate_e_on_all_snapshots_openMM( + xyz, unitcell_lengths, idx + 1, env + ) assert len(l_charmm) == len(l_openMM) s = abs(np.array(l_charmm) - np.array(l_openMM)) mae = np.sum(s) / len(s) + print(mae) assert mae < 0.005 for e_charmm, e_openMM in zip(l_charmm, l_openMM): assert np.isclose(e_charmm, e_openMM, rtol=1e-2) @@ -858,10 +857,16 @@ def test_compare_energies_methane_waterbox(caplog): f"{b}/lig_in_{env}.dcd", f"{b}/lig_in_{env}.psf", ) - traj.save_dcd(f"{base}/traj.dcd") + traj.save_dcd(f"{base}/traj.dcd", force_overwrite=True) l_charmm = f._evaluate_e_on_all_snapshots_CHARMM(traj, idx + 1, env) - l_openMM = f._evaluate_e_on_all_snapshots_openMM(traj, idx + 1, env) - + # load dcd with openMM + traj = md.open(f"{b}/lig_in_{env}.dcd") + xyz, unitcell_lengths, _ = traj.read() + xyz = xyz / 10 # correct the conversion + unitcell_lengths = unitcell_lengths / 10 + l_openMM = f._evaluate_e_on_all_snapshots_openMM( + xyz, unitcell_lengths, idx + 1, env + ) assert len(l_charmm) == len(l_openMM) s = abs(np.array(l_charmm) - np.array(l_openMM)) mae = np.sum(s) / len(s) @@ -895,10 +900,17 @@ def test_compare_energies_toluene_vacuum(caplog): f"{b}/lig_in_{env}.dcd", f"{b}/lig_in_{env}.psf", ) - traj.save_dcd(f"{base}/traj.dcd") + # used load_dcd for CHARMM + traj.save_dcd(f"{base}/traj.dcd", force_overwrite=True) l_charmm = f._evaluate_e_on_all_snapshots_CHARMM(traj, idx + 1, env) - l_openMM = f._evaluate_e_on_all_snapshots_openMM(traj, idx + 1, env) - + # load dcd with openMM + traj = md.open(f"{b}/lig_in_{env}.dcd") + xyz, unitcell_lengths, _ = traj.read() + xyz = xyz / 10 # correct the conversion + unitcell_lengths = unitcell_lengths + l_openMM = f._evaluate_e_on_all_snapshots_openMM( + xyz, unitcell_lengths, idx + 1, env + ) assert len(l_charmm) == len(l_openMM) s = abs(np.array(l_charmm) - np.array(l_openMM)) mae = np.sum(s) / len(s) @@ -932,10 +944,17 @@ def test_compare_energies_toluene_waterbox(caplog): f"{b}/lig_in_{env}.dcd", f"{b}/lig_in_{env}.psf", ) - traj.save_dcd(f"{base}/traj.dcd") + # used load_dcd for CHARMM + traj.save_dcd(f"{base}/traj.dcd", force_overwrite=True) l_charmm = f._evaluate_e_on_all_snapshots_CHARMM(traj, idx + 1, env) - l_openMM = f._evaluate_e_on_all_snapshots_openMM(traj, idx + 1, env) - + # load dcd with openMM + traj = md.open(f"{b}/lig_in_{env}.dcd") + xyz, unitcell_lengths, _ = traj.read() + xyz = xyz / 10 # correct the conversion + unitcell_lengths = unitcell_lengths / 10 + l_openMM = f._evaluate_e_on_all_snapshots_openMM( + xyz, unitcell_lengths, idx + 1, env + ) assert len(l_charmm) == len(l_openMM) s = abs(np.array(l_charmm) - np.array(l_openMM)) mae = np.sum(s) / len(s) @@ -1001,8 +1020,8 @@ def test_toluene_to_methane_calculate_rsfe_with_different_engines(): assert np.isclose(ddG_openMM, ddG_charmm, rtol=1e-1) print(f_charmm.vacuum_free_energy_differences[0, -1]) print(f_openMM.vacuum_free_energy_differences[0, -1]) - assert np.isclose(ddG_openMM, 5.651522313536532) - assert np.isclose(ddG_charmm, 5.651678173410401) + assert np.isclose(ddG_openMM, 5.651522313536532, rtol=1e-3) + assert np.isclose(ddG_charmm, 5.651678173410401, rtol=1e-3) def test_postprocessing_thinning(): diff --git a/transformato/tests/test_run_charmm.py b/transformato/tests/test_run_charmm.py deleted file mode 100644 index e69de29b..00000000 diff --git a/transformato/tests/test_run_production.py b/transformato/tests/test_run_production.py index ffd308e9..44e327d6 100644 --- a/transformato/tests/test_run_production.py +++ b/transformato/tests/test_run_production.py @@ -3,52 +3,30 @@ """ import os -import subprocess import logging -import numpy as np import pytest import shutil from transformato import load_config_yaml - - -def run_simulation(output_files, engine="openMM", only_vacuum=False): - for path in sorted(output_files): - # because path is object not string - print(f"Start sampling for: {path}") - runfile = "simulation.sh" - calculate_solv_and_vac = 2 # 2 means yes, 1 only vacuum - if engine.upper() == "CHARMM": - runfile = "simulation_charmm.sh" - if only_vacuum: - calculate_solv_and_vac = 1 - - exe = subprocess.run( - ["bash", f"{str(path)}/{runfile}", str(path), str(calculate_solv_and_vac)], - check=True, - capture_output=True, - text=True, - ) - print(exe.stdout) - print("Capture stderr") - print(exe.stderr) +from transformato.tests.paths import get_test_output_dir +from transformato.utils import run_simulation +from transformato.constants import change_platform_to_test_platform @pytest.mark.slowtest @pytest.mark.rsfe -@pytest.mark.skipif( - os.environ.get("TRAVIS", None) == "true", reason="Skip slow test on travis." -) def test_run_toluene_to_methane_cc_rsfe_with_openMM(): from transformato.testsystems import mutate_toluene_to_methane_cc from .test_run_production import run_simulation + workdir = get_test_output_dir() + configuration = load_config_yaml( config="transformato/tests/config/test-toluene-methane-rsfe.yaml", input_dir="data/", - output_dir=".", + output_dir=workdir, ) - + change_platform_to_test_platform(configuration=configuration, engine="openMM") output_files = mutate_toluene_to_methane_cc(configuration=configuration) run_simulation(output_files) @@ -59,19 +37,17 @@ def test_run_toluene_to_methane_cc_rsfe_with_openMM(): @pytest.mark.slowtest @pytest.mark.rsfe -@pytest.mark.skipif( - os.environ.get("TRAVIS", None) == "true", reason="Skip slow test on travis." -) def test_run_methane_to_methane_cc_rsfe_with_openMM(): from transformato.testsystems import mutate_methane_to_methane_cc - from .test_run_production import run_simulation + + workdir = get_test_output_dir() configuration = load_config_yaml( config="transformato/tests/config/test-toluene-methane-rsfe.yaml", input_dir="data/", - output_dir=".", + output_dir=workdir, ) - + change_platform_to_test_platform(configuration=configuration, engine="openMM") output_files = mutate_methane_to_methane_cc(configuration=configuration) run_simulation(output_files) f = "/".join(output_files[0].split("/")[:-3]) @@ -86,17 +62,16 @@ def test_run_methane_to_methane_cc_rsfe_with_openMM(): ) def test_run_methane_to_methane_cc_rsfe_with_CHARMM(): from transformato.testsystems import mutate_methane_to_methane_cc - from .test_run_production import run_simulation + + workdir = get_test_output_dir() configuration = load_config_yaml( config="transformato/tests/config/test-toluene-methane-rsfe.yaml", input_dir="data/", - output_dir=".", - ) - - output_files = mutate_methane_to_methane_cc( - configuration=configuration + output_dir=workdir, ) + change_platform_to_test_platform(configuration=configuration, engine="CHARMM") + output_files = mutate_methane_to_methane_cc(configuration=configuration) run_simulation(output_files) f = "/".join(output_files[0].split("/")[:-3]) print(f) @@ -111,14 +86,15 @@ def test_run_methane_to_methane_cc_rsfe_with_CHARMM(): def test_run_acetylacetone_tautomer_pair_rsfe(caplog): caplog.set_level(logging.WARNING) from .test_mutation import setup_acetylacetone_tautomer_pair - from .test_run_production import run_simulation + + workdir = get_test_output_dir() configuration = load_config_yaml( config="transformato/tests/config/test-acetylacetone-tautomer-rsfe.yaml", input_dir="data/", - output_dir=".", + output_dir=workdir, ) - + change_platform_to_test_platform(configuration=configuration, engine="openMM") (output_files_t1, output_files_t2), _, _ = setup_acetylacetone_tautomer_pair( configuration=configuration ) @@ -136,12 +112,14 @@ def test_run_acetylacetone_tautomer_pair_rsfe(caplog): def test_run_acetylacetone_tautomer_pair_only_in_vacuum(caplog): caplog.set_level(logging.WARNING) from .test_mutation import setup_acetylacetone_tautomer_pair - from .test_run_production import run_simulation + + workdir = get_test_output_dir() conf = "transformato/tests/config/test-acetylacetone-tautomer-rsfe.yaml" configuration = load_config_yaml( - config=conf, input_dir="data/", output_dir="." + config=conf, input_dir="data/", output_dir=workdir ) # NOTE: for preprocessing input_dir is the output dir + change_platform_to_test_platform(configuration=configuration, engine="openMM") (output_files_t1, output_files_t2), _, _ = setup_acetylacetone_tautomer_pair( configuration=configuration, nr_of_bonded_windows=16 @@ -159,15 +137,17 @@ def test_run_acetylacetone_tautomer_pair_only_in_vacuum(caplog): @pytest.mark.skipif( os.environ.get("TRAVIS", None) == "true", reason="Skip slow test on travis." ) -def test_run_2OJ9_tautomer_pair_rsfe_openMM(caplog): +def test_run_2OJ9_tautomer_pair_rsfe_with_openMM(caplog): caplog.set_level(logging.WARNING) from .test_mutation import setup_2OJ9_tautomer_pair_rsfe - from .test_run_production import run_simulation + + workdir = get_test_output_dir() conf = "transformato/tests/config/test-2oj9-tautomer-pair-rsfe.yaml" configuration = load_config_yaml( - config=conf, input_dir="data/", output_dir="." + config=conf, input_dir="data/", output_dir=workdir ) # NOTE: for preprocessing input_dir is the output dir + change_platform_to_test_platform(configuration=configuration, engine="openMM") (output_files_t1, output_files_t2), _, _ = setup_2OJ9_tautomer_pair_rsfe( configuration=configuration @@ -184,15 +164,17 @@ def test_run_2OJ9_tautomer_pair_rsfe_openMM(caplog): @pytest.mark.skipif( os.environ.get("TRAVIS", None) == "true", reason="Skip slow test on travis." ) -def test_run_2OJ9_tautomer_pair_rbfe_openMM(caplog): +def test_run_2OJ9_tautomer_pair_rbfe_with_openMM(caplog): caplog.set_level(logging.WARNING) from .test_mutation import setup_2OJ9_tautomer_pair_rbfe - from .test_run_production import run_simulation + + workdir = get_test_output_dir() conf = "transformato/tests/config/test-2oj9-tautomer-pair-rsfe.yaml" configuration = load_config_yaml( - config=conf, input_dir="data/", output_dir="." + config=conf, input_dir="data/", output_dir=workdir ) # NOTE: for preprocessing input_dir is the output dir + change_platform_to_test_platform(configuration=configuration, engine="openMM") (output_files_t1, output_files_t2), _, _ = setup_2OJ9_tautomer_pair_rbfe( configuration=configuration @@ -209,19 +191,22 @@ def test_run_2OJ9_tautomer_pair_rbfe_openMM(caplog): @pytest.mark.skipif( os.environ.get("TRAVIS", None) == "true", reason="Skip slow test on travis." ) -def test_run_2OJ9_tautomer_pair_charmm(caplog): +def test_run_2OJ9_tautomer_pair_with_CHARMM(caplog): caplog.set_level(logging.WARNING) + from transformato.constants import change_platform_to from .test_mutation import setup_2OJ9_tautomer_pair_rsfe - from .test_run_production import run_simulation + workdir = get_test_output_dir() conf = "transformato/tests/config/test-2oj9-tautomer-pair-rsfe.yaml" configuration = load_config_yaml( - config=conf, input_dir="data/", output_dir="." + config=conf, input_dir="data/", output_dir=workdir ) # NOTE: for preprocessing input_dir is the output dir + change_platform_to_test_platform(configuration=configuration, engine="CHARMM") (output_files_t1, output_files_t2), _, _ = setup_2OJ9_tautomer_pair_rsfe( configuration=configuration ) + run_simulation(output_files_t1, engine="CHARMM") run_simulation(output_files_t2, engine="CHARMM") f = "/".join(output_files_t1[0].split("/")[:-3]) @@ -236,12 +221,14 @@ def test_run_2OJ9_tautomer_pair_charmm(caplog): def test_get_free_energy_acetylaceton_tautomer_pair(caplog): caplog.set_level(logging.WARNING) from .test_mutation import setup_acetylacetone_tautomer_pair - from .test_run_production import run_simulation + + workdir = get_test_output_dir() conf = "transformato/tests/config/test-2oj9-tautomer-pair-rsfe.yaml" configuration = load_config_yaml( - config=conf, input_dir="data/", output_dir="." + config=conf, input_dir="data/", output_dir=workdir ) # NOTE: for preprocessing input_dir is the output dir + change_platform_to_test_platform(configuration=configuration, engine="openMM") (output_files_t1, output_files_t2), conf, _ = setup_acetylacetone_tautomer_pair( configuration=configuration diff --git a/transformato/tests/test_switching.py b/transformato/tests/test_switching.py deleted file mode 100644 index d6defc48..00000000 --- a/transformato/tests/test_switching.py +++ /dev/null @@ -1,100 +0,0 @@ -""" -Unit and regression test for the transformato package. -""" - -import os -import logging -import numpy as np -import pytest -from transformato import load_config_yaml, FreeEnergyCalculator -import mdtraj as md -from .test_run_production import run_simulation - - -@pytest.mark.slowtest -@pytest.mark.skipif( - os.environ.get("TRAVIS", None) == "true", reason="Skip slow test on travis." -) -def test_run_2OJ9_tautomer_pair_vfswitch(caplog): - caplog.set_level(logging.WARNING) - from .test_mutation import setup_2OJ9_tautomer_pair_rsfe - - # write systems for vfswitch - conf = "transformato/tests/config/test-2oj9-tautomer-pair-rsfe_vfswitch.yaml" - env = "waterbox" - system_path = "2OJ9-original-2OJ9-tautomer-rsfe/2OJ9-original/" - configuration = load_config_yaml( - config=conf, input_dir="data/", output_dir="." - ) # NOTE: for preprocessing input_dir is the output dir - (output_files_t1, output_files_t2), _, _ = setup_2OJ9_tautomer_pair_rsfe( - single_state=True, configuration=configuration - ) - run_simulation(output_files_t1[:1]) - f = FreeEnergyCalculator(configuration, "2OJ9-original") - #################################### - - #################################### - # load pregenerated dcd - traj = md.load_dcd( - f"data/{system_path}/intst1/lig_in_{env}.dcd", - f"data/{system_path}/intst1/lig_in_{env}.psf", - ) - # save dcd in freshly generated system - traj.save_dcd(f"{system_path}/traj.dcd", force_overwrite=True) - l_charmm = f._evaluate_e_on_all_snapshots_CHARMM(traj, 1, env) - l_openMM = f._evaluated_e_on_all_snapshots_openMM(traj, 1, env) - assert len(l_charmm) == len(l_openMM) - s = abs(np.array(l_charmm) - np.array(l_openMM)) - mae = np.sum(s) / len(s) - - assert np.isclose(l_charmm[0], -16404.25084054004, atol=1e-4) - assert np.isclose(l_openMM[0], -16403.892553859878, atol=1e-4) - assert mae < 0.61 - - for e_charmm, e_openMM in zip(l_charmm, l_openMM): - print(f"{e_charmm}, {e_openMM}: {e_charmm - e_openMM}") - assert np.isclose(e_charmm, e_openMM, atol=2) - - -@pytest.mark.slowtest -@pytest.mark.skipif( - os.environ.get("TRAVIS", None) == "true", reason="Skip slow test on travis." -) -def test_run_2OJ9_tautomer_pair_vswitch(caplog): - caplog.set_level(logging.WARNING) - from .test_mutation import setup_2OJ9_tautomer_pair_rsfe - - # write systems for vfswitch - conf = "transformato/tests/config/test-2oj9-tautomer-pair-rsfe_vswitch.yaml" - env = "waterbox" - system_path = "2OJ9-original-2OJ9-tautomer-rsfe/2OJ9-original/" - configuration = load_config_yaml( - config=conf, input_dir="data/", output_dir="." - ) # NOTE: for preprocessing input_dir is the output dir - (output_files_t1, output_files_t2), _, _ = setup_2OJ9_tautomer_pair_rsfe( - single_state=True, configuration=configuration - ) - run_simulation(output_files_t1[:1]) - f = FreeEnergyCalculator(configuration, "2OJ9-original") - #################################### - - # load pregenerated dcd - traj = md.load_dcd( - f"data/{system_path}/intst1/lig_in_{env}.dcd", - f"data/{system_path}/intst1/lig_in_{env}.psf", - ) - # save dcd in freshly generated system - traj.save_dcd(f"{system_path}/traj.dcd", force_overwrite=True) - l_charmm = f._evaluate_e_on_all_snapshots_CHARMM(traj, 1, env) - l_openMM = f._evaluated_e_on_all_snapshots_openMM(traj, 1, env) - assert len(l_charmm) == len(l_openMM) - assert np.isclose(l_charmm[0], -16445.54761007052, atol=1e-4) - assert np.isclose(l_openMM[0], -16444.891240260473, atol=1e-4) - - s = abs(np.array(l_charmm) - np.array(l_openMM)) - mae = np.sum(s) / len(s) - print(mae) - assert mae < 0.82 - for e_charmm, e_openMM in zip(l_charmm, l_openMM): - print(f"{e_charmm}, {e_openMM}: {e_charmm - e_openMM}") - assert np.isclose(e_charmm, e_openMM, atol=2.2) diff --git a/transformato/tests/test_system_setup.py b/transformato/tests/test_system_setup.py index 61d8f0e7..eae0ec79 100644 --- a/transformato/tests/test_system_setup.py +++ b/transformato/tests/test_system_setup.py @@ -13,6 +13,7 @@ load_config_yaml, psf_correction, ) +from transformato.tests.paths import get_test_output_dir def test_read_yaml(): @@ -34,7 +35,7 @@ def test_io_psf_files(): configuration = load_config_yaml( config="transformato/tests/config/test-toluene-methane-rsfe.yaml", input_dir="data/", - output_dir=".", + output_dir=get_test_output_dir(), ) output_files = mutate_toluene_to_methane_cc(configuration=configuration) @@ -74,7 +75,7 @@ def test_initialize_systems(caplog): configuration = load_config_yaml( config="transformato/tests/config/test-toluene-methane-rsfe.yaml", input_dir="data/", - output_dir=".", + output_dir=get_test_output_dir(), ) s1 = SystemStructure(configuration, "structure1") @@ -91,7 +92,7 @@ def test_initialize_systems(caplog): configuration = load_config_yaml( config="transformato/tests/config/test-2oj9-tautomer-pair-rsfe.yaml", input_dir="data/", - output_dir=".", + output_dir=get_test_output_dir(), ) s1 = SystemStructure(configuration, "structure1") @@ -102,12 +103,3 @@ def test_initialize_systems(caplog): assert int(s2.offset["waterbox"]) == 0 assert int(s2.offset["vacuum"]) == 0 - configuration = load_config_yaml( - config="transformato/tests/config/test-tautomer-min-example-rsfe.yaml", - input_dir="data/", - output_dir=".", - ) - - s1 = SystemStructure(configuration, "structure1") - assert int(s1.offset["waterbox"]) == 0 - assert int(s1.offset["vacuum"]) == 0 diff --git a/transformato/tests/test_testsystems.py b/transformato/tests/test_testsystems.py index 3a3c9144..8fe82721 100644 --- a/transformato/tests/test_testsystems.py +++ b/transformato/tests/test_testsystems.py @@ -1,5 +1,6 @@ import pytest from transformato import load_config_yaml +from transformato.tests.paths import get_test_output_dir @pytest.mark.rsfe @@ -8,24 +9,12 @@ def test_rsfe_mutate_acetylaceton_methyl_common_core(): conf = "transformato/tests/config/test-acetylacetone-tautomer-rsfe.yaml" configuration = load_config_yaml( - config=conf, input_dir="data/", output_dir="." + config=conf, input_dir="data/", output_dir=get_test_output_dir() ) # NOTE: for preprocessing input_dir is the output dir mutate_acetylaceton_methyl_common_core(configuration=configuration) -@pytest.mark.rsfe -def test_rsfe_mutate_bmi_small_common_core(): - from ..testsystems import mutate_bmi_small_common_core - - conf = "transformato/tests/config/test-2oj9-tautomer-pair-rsfe.yaml" - configuration = load_config_yaml( - config=conf, input_dir="data/", output_dir="." - ) # NOTE: for preprocessing input_dir is the output dir - - mutate_bmi_small_common_core(configuration=configuration) - - @pytest.mark.rbfe def test_rbfe_mutate_2oj9(): from ..mutate import mutate_pure_tautomers @@ -38,9 +27,8 @@ def test_rbfe_mutate_2oj9(): conf_path = "transformato/tests/config/test-2oj9-tautomer-pair-rbfe.yaml" configuration = load_config_yaml( - config=conf_path, input_dir="data/", output_dir="." + config=conf_path, input_dir="data/", output_dir=get_test_output_dir() ) - # change_platform(configuration) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") diff --git a/transformato/tests/test_transformations.py b/transformato/tests/test_transformations.py index 80f1256c..137b5095 100644 --- a/transformato/tests/test_transformations.py +++ b/transformato/tests/test_transformations.py @@ -12,8 +12,8 @@ from transformato import ( load_config_yaml, ) - -transformato_systems_dir = "/home/mwieder/Work/Projects/transformato-systems/" +from transformato.tests.paths import get_test_output_dir +from transformato.constants import loeffler_testsystems_dir def test_transformato_imported(): @@ -24,15 +24,14 @@ def test_transformato_imported(): def test_generate_output_for_acetylacetone_tautomer_pair(caplog): caplog.set_level(logging.WARNING) from .test_mutation import setup_acetylacetone_tautomer_pair + + conf = "transformato/tests/config/test-acetylacetone-tautomer-rsfe.yaml" configuration = load_config_yaml( - config="transformato/tests/config/test-toluene-methane-rsfe.yaml", - input_dir=transformato_systems_dir, - output_dir=".", + config=conf, input_dir="data/", output_dir=get_test_output_dir() ) (output_files_t1, output_files_t2), _, _ = setup_acetylacetone_tautomer_pair( - configuration=configuration, - nr_of_bonded_windows=8 + configuration=configuration, nr_of_bonded_windows=8 ) f = "/".join(output_files_t1[0].split("/")[:-3]) print(f) @@ -44,8 +43,8 @@ def test_generate_output_for_methane_cc_rsfe(): configuration = load_config_yaml( config="transformato/tests/config/test-toluene-methane-rsfe.yaml", - input_dir=transformato_systems_dir, - output_dir=".", + input_dir=loeffler_testsystems_dir, + output_dir=get_test_output_dir(), ) output_files = mutate_methane_to_methane_cc(configuration=configuration) @@ -60,8 +59,8 @@ def test_generate_output_for_toluene_cc_rsfe(): configuration = load_config_yaml( config="transformato/tests/config/test-toluene-methane-rsfe.yaml", - input_dir=transformato_systems_dir, - output_dir=".", + input_dir=loeffler_testsystems_dir, + output_dir=get_test_output_dir(), ) output_files = mutate_toluene_to_methane_cc(configuration=configuration) @@ -71,13 +70,45 @@ def test_generate_output_for_toluene_cc_rsfe(): shutil.rmtree(f) +def test_generate_output_for_2MIN_cc_rsfe(): + from transformato.testsystems import mutate_2_methylindole_to_methane_cc + + configuration = load_config_yaml( + config="transformato/tests/config/test-2MIN-methane-rsfe.yaml", + input_dir=loeffler_testsystems_dir, + output_dir=get_test_output_dir(), + ) + + output_files = mutate_2_methylindole_to_methane_cc(configuration=configuration) + print(output_files) + f = "/".join(output_files[0].split("/")[:-3]) + print(f) + shutil.rmtree(f) + + +def test_generate_output_for_2MFN_cc_rsfe(): + from transformato.testsystems import mutate_2_methylfuran_to_methane_cc + + configuration = load_config_yaml( + config="transformato/tests/config/test-2MFN-methane-rsfe.yaml", + input_dir=loeffler_testsystems_dir, + output_dir=get_test_output_dir(), + ) + + output_files = mutate_2_methylfuran_to_methane_cc(configuration=configuration) + print(output_files) + f = "/".join(output_files[0].split("/")[:-3]) + print(f) + shutil.rmtree(f) + + def test_generate_output_for_neopentane_cc_rsfe(): from transformato.testsystems import mutate_neopentane_to_methane_cc configuration = load_config_yaml( config="transformato/tests/config/test-neopentane-methane-rsfe.yaml", - input_dir=transformato_systems_dir, - output_dir=".", + input_dir=loeffler_testsystems_dir, + output_dir=get_test_output_dir(), ) output_files = mutate_neopentane_to_methane_cc(configuration=configuration) @@ -92,8 +123,8 @@ def test_generate_output_for_methanol_cc_rsfe(): configuration = load_config_yaml( config="transformato/tests/config/test-methanol-methane-rsfe.yaml", - input_dir=transformato_systems_dir, - output_dir=".", + input_dir=loeffler_testsystems_dir, + output_dir=get_test_output_dir(), ) output_files = mutate_methanol_to_methane_cc(configuration=configuration) @@ -108,8 +139,8 @@ def test_generate_output_for_2_CPI_rsfe(): configuration = load_config_yaml( config="transformato/tests/config/test-7-CPI-2-CPI-rsfe.yaml", - input_dir=transformato_systems_dir, - output_dir=".", + input_dir=loeffler_testsystems_dir, + output_dir=get_test_output_dir(), ) output_files = mutate_2_CPI_to_7_CPI_cc(configuration=configuration) @@ -124,8 +155,8 @@ def test_generate_output_for_7_CPI_rsfe(): configuration = load_config_yaml( config="transformato/tests/config/test-7-CPI-2-CPI-rsfe.yaml", - input_dir=transformato_systems_dir, - output_dir=".", + input_dir=loeffler_testsystems_dir, + output_dir=get_test_output_dir(), ) output_files = mutate_7_CPI_to_2_CPI_cc(configuration=configuration) diff --git a/transformato/testsystems.py b/transformato/testsystems.py index 6c3de385..99ca3500 100644 --- a/transformato/testsystems.py +++ b/transformato/testsystems.py @@ -1,18 +1,17 @@ import numpy as np import transformato -from transformato.mutate import ProposeMutationRoute +from transformato.mutate import ProposeMutationRoute, perform_mutations from transformato.state import IntermediateStateFactory from transformato.system import SystemStructure -from transformato.constants import change_platform - -transformato_systems_dir = "/home/mwieder/Work/Projects/transformato-systems/" +from transformato.constants import ( + change_platform_to_test_platform, + loeffler_testsystems_dir, +) def mutate_methane_to_methane_cc(configuration: dict): - change_platform(configuration) - s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -25,106 +24,18 @@ def mutate_methane_to_methane_cc(configuration: dict): configuration=configuration, ) - # write out endpoint - output_files = [] - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - charges = mutation_list["charge"] - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - return output_files - - -def testing_mutate_toluene_to_methane_cc(configuration: dict): - - change_platform(configuration) - - s1 = SystemStructure(configuration, "structure1") - s2 = SystemStructure(configuration, "structure2") - - s1_to_s2 = ProposeMutationRoute(s1, s2) - s1_to_s2.calculate_common_core() - - mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol1() - i = IntermediateStateFactory( - system=s1, + perform_mutations( configuration=configuration, + i=i, + mutation_list=mutation_list, + nr_of_mutation_steps_charge=1, ) - # write out endpoint - output_files = [] - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - charges = mutation_list["charge"] - # start with charges - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.5, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - m = [d[(13,)]] - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.5, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - m = [d[(13,)]] - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - return output_files + return i.output_files def mutate_toluene_to_methane_cc(configuration: dict): - change_platform(configuration) s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -137,106 +48,18 @@ def mutate_toluene_to_methane_cc(configuration: dict): configuration=configuration, ) - # write out endpoint - output_files = [] - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - charges = mutation_list["charge"] - # start with charges - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - m = [d[(13,)]] - - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(11,)]] - - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(9,)]] - - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(3,)]] - - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(1,)]] - - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, + perform_mutations( + configuration=configuration, + i=i, + mutation_list=mutation_list, + list_of_heavy_atoms_to_be_mutated=[13, (11, 9), (3, 1)], ) - output_files.append(output_file_base) - m = mutation_list["transform"] - for lambda_value in np.linspace(0.75, 0, 4): - print(lambda_value) - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=m, - common_core_transformation=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - return output_files + return i.output_files def mutate_ethane_to_methane_cc(configuration: dict): - change_platform(configuration) - s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -249,55 +72,17 @@ def mutate_ethane_to_methane_cc(configuration: dict): configuration=configuration, ) - # write out endpoint - output_files = [] - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - charges = mutation_list["charge"] - # start with charges - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, + perform_mutations( + configuration=configuration, + i=i, + mutation_list=mutation_list, ) - output_files.append(output_file_base) - m = mutation_list["transform"] - for lambda_value in np.linspace(0.75, 0, 4): - print(lambda_value) - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=m, - common_core_transformation=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - return output_files + return i.output_files def mutate_methanol_to_methane_cc(configuration: dict): - change_platform(configuration) - s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -310,90 +95,17 @@ def mutate_methanol_to_methane_cc(configuration: dict): configuration=configuration, ) - # write out endpoint - output_files = [] - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - charges = mutation_list["charge"] - # start with charges - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=0.8, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # start with charges - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=0.6, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # start with charges - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=0.4, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # start with charges - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=0.2, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # start with charges - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, + perform_mutations( + configuration=configuration, + i=i, + mutation_list=mutation_list, ) - output_files.append(output_file_base) - m = mutation_list["transform"] - for lambda_value in np.linspace(0.75, 0, 4): - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=m, - common_core_transformation=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - return output_files + return i.output_files def mutate_ethane_to_methanol_cc(configuration: dict): # not a loeffler system - change_platform(configuration) - s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -405,55 +117,17 @@ def mutate_ethane_to_methanol_cc(configuration: dict): # not a loeffler system system=s1, configuration=configuration, ) - - # write out endpoint - output_files = [] - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - charges = mutation_list["charge"] - # start with charges - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, + perform_mutations( + configuration=configuration, + i=i, + mutation_list=mutation_list, ) - output_files.append(output_file_base) - m = mutation_list["transform"] - for lambda_value in np.linspace(0.75, 0, 4): - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=m, - common_core_transformation=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - return output_files + return i.output_files def mutate_7_CPI_to_2_CPI_cc(configuration: dict): # will be tested later on - change_platform(configuration) - s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -470,63 +144,17 @@ def mutate_7_CPI_to_2_CPI_cc(configuration: dict): # will be tested later on system=s2, configuration=configuration, ) - # write out endpoint - output_files = [] - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - # start with charges - # turn off charges - charges = mutation_list["charge"] - for lambda_value in np.linspace(1, 0, 4)[1:]: - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - # turn off heavy atoms - for m in [ - [d[(13,)]], - [d[(11,)], d[(8,)]], - [d[(0,)]], - [d[(2,)], d[(10,)]], - [d[(4,)], d[(7,)]], - ]: - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, + perform_mutations( + configuration=configuration, + i=i, + mutation_list=mutation_list, + list_of_heavy_atoms_to_be_mutated=[13, (11, 8), 0, (2, 10), (4, 7)], ) - output_files.append(output_file_base) - - return output_files + return i.output_files def mutate_2_CPI_to_7_CPI_cc(configuration: dict): # will be tested later on - change_platform(configuration) - s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -543,73 +171,18 @@ def mutate_2_CPI_to_7_CPI_cc(configuration: dict): # will be tested later on system=s1, configuration=configuration, ) - # write out endpoint - output_files = [] - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - # start with charges - # turn off charges - charges = mutation_list["charge"] - for lambda_value in np.linspace(1, 0, 4)[1:]: - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - # turn off heavy atoms - for m in [ - [d[(2,)], d[(4,)]], - [d[(0,)], d[(6,)]], - [d[(11,)]], - [d[(8,)]], - [d[(12,)], d[(9,)]], - ]: - - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, + perform_mutations( + configuration=configuration, + i=i, + mutation_list=mutation_list, + list_of_heavy_atoms_to_be_mutated=[(2, 4), (0, 6), 11, 8, (12, 9)], ) - output_files.append(output_file_base) - m = mutation_list["transform"] - for lambda_value in np.linspace(1, 0, 5)[1:]: - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=m, - common_core_transformation=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - return output_files + return i.output_files def mutate_2_methylfuran_to_methane_cc(configuration: dict): - change_platform(configuration) - s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -623,96 +196,18 @@ def mutate_2_methylfuran_to_methane_cc(configuration: dict): ) # write out endpoint - output_files = [] - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - charges = mutation_list["charge"] - # start with charges - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - - # turn off heavy atoms - m = [d[(10,)]] - - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(8,)]] - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(2,)]] - - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(0,)]] - - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # generate terminal lj - - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, + perform_mutations( + configuration=configuration, + i=i, + mutation_list=mutation_list, + list_of_heavy_atoms_to_be_mutated=[10, 8, 2, 0], ) - output_files.append(output_file_base) - m = mutation_list["transform"] - for lambda_value in np.linspace(1, 0, 5)[:1]: - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=m, - common_core_transformation=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - return output_files + return i.output_files def mutate_neopentane_to_methane_cc(configuration: dict): - change_platform(configuration) - s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -729,89 +224,18 @@ def mutate_neopentane_to_methane_cc(configuration: dict): ) # write out endpoint - output_files = [] - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - # start with charges - # turn off charges - charges = mutation_list["charge"] - nr_of_mutation_steps_charge = ( - 5 # defines the number of mutation steps for charge mutation - ) - for lambda_value in np.linspace(1, 0, nr_of_mutation_steps_charge + 1)[1:]: - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - - # turn off heavy atoms - m = [d[(13,)]] - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(9,)]] - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(5,)]] - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, + perform_mutations( + configuration=configuration, + i=i, + mutation_list=mutation_list, + list_of_heavy_atoms_to_be_mutated=[13, 9, 5], ) - output_files.append(output_file_base) - - m = mutation_list["transform"] - nr_of_mutation_steps_cc_bonded_terms = 5 - for lambda_value in np.linspace(1, 0, nr_of_mutation_steps_cc_bonded_terms + 1)[1:]: - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=m, - common_core_transformation=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - return output_files + return i.output_files def mutate_2_methylindole_to_methane_cc(configuration: dict): - change_platform(configuration) - s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") @@ -823,135 +247,18 @@ def mutate_2_methylindole_to_methane_cc(configuration: dict): system=s1, configuration=configuration, ) - # write out endpoint - output_files = [] - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - charges = mutation_list["charge"] - # start with charges - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=0.5, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # start with charges - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - - # turn off heavy atoms - m = [d[(17,)]] - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(15,)]] - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(9,)]] - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(7,)]] - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(3,)]] - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(2,)]] - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(5,)]] - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off heavy atoms - m = [d[(0,)]] - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, + perform_mutations( + configuration=configuration, + i=i, + mutation_list=mutation_list, + list_of_heavy_atoms_to_be_mutated=[17, 15, 9, 7, 3, 2, 5, 0], ) - output_files.append(output_file_base) - m = mutation_list["transform"] - for lambda_value in np.linspace(0.75, 0, 4): - # turn off charges - output_file_base, intst = i.write_state( - mutation_conf=m, - common_core_transformation=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - return output_files + return i.output_files def mutate_acetylaceton_methyl_common_core(configuration: dict): + s1 = SystemStructure(configuration, "structure1") s2 = SystemStructure(configuration, "structure2") s1_to_s2 = ProposeMutationRoute(s1, s2) @@ -983,61 +290,12 @@ def mutate_acetylaceton_methyl_common_core(configuration: dict): configuration=configuration, ) - # write endpoint mutation - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - # start with charges - # turn off charges - charges = mutation_list["charge"] - nr_of_mutation_steps_charge = ( - 5 # defines the number of mutation steps for charge mutation - ) - for lambda_value in np.linspace(1, 0, nr_of_mutation_steps_charge + 1)[1:]: - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off lj of heavy atoms - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - for m in [d[(4,)], d[(6,)], d[(3,)]]: - output_file_base, intst = i.write_state( - mutation_conf=[m], - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, + perform_mutations( + configuration=configuration, + i=i, + mutation_list=mutation_list, + list_of_heavy_atoms_to_be_mutated=[4, 6, 3], ) - output_files.append(output_file_base) - - # change charge on common core - m = mutation_list["transform"] - for lambda_value in np.linspace(0.75, 0, 4): - # interpolate between parameters - output_file_base, intst = i.write_state( - mutation_conf=m, - common_core_transformation=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) ############################### ########### ENOL ############## @@ -1050,51 +308,12 @@ def mutate_acetylaceton_methyl_common_core(configuration: dict): configuration=configuration, ) - output_files = [] - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - # start with charges - # turn off charges - charges = mutation_list["charge"] - nr_of_mutation_steps_charge = ( - 5 # defines the number of mutation steps for charge mutation - ) - for lambda_value in np.linspace(1, 0, nr_of_mutation_steps_charge + 1)[1:]: - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - - # turn off heavy atom lj - for m in [d[(0,)], d[(5,)], d[(1,)]]: - output_file_base, intst = i.write_state( - mutation_conf=[m], - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, + perform_mutations( + configuration=configuration, + i=i, + mutation_list=mutation_list, + list_of_heavy_atoms_to_be_mutated=[0, 5, 1], ) - output_files.append(output_file_base) - return output_files def mutate_bmi_small_common_core(configuration: dict): @@ -1135,74 +354,19 @@ def mutate_bmi_small_common_core(configuration: dict): # generate the mutation list for the original mutation_list = s1_to_s2.generate_mutations_to_common_core_for_mol1() print(mutation_list.keys()) - output_files = [] i = IntermediateStateFactory( system=s1, configuration=configuration, ) - # write endpoint mutation - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - # start with charges - # turn off charges - charges = mutation_list["charge"] - nr_of_mutation_steps_charge = ( - 5 # defines the number of mutation steps for charge mutation - ) - for lambda_value in np.linspace(1, 0, nr_of_mutation_steps_charge + 1)[1:]: - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # turn off lj of heavy atoms - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - for m in [ - [d[(18,)], d[(22,)]], - [d[(14,)]], - [d[(21,)], d[(16,)]], - [d[(20,)]], - [d[(11,)]], - ]: - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, + # perform mutations + perform_mutations( + configuration=configuration, + i=i, + mutation_list=mutation_list, + list_of_heavy_atoms_to_be_mutated=[(18, 22), 14, (21, 16), 20, 11], ) - output_files.append(output_file_base) - - # change bonded parameters on common core - m = mutation_list["transform"] - for lambda_value in np.linspace(0.75, 0, 4): - # interpolate between parameters - output_file_base, intst = i.write_state( - mutation_conf=m, - common_core_transformation=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) ############################### ###### 2OJ9 - tautomer ######## @@ -1215,56 +379,13 @@ def mutate_bmi_small_common_core(configuration: dict): configuration=configuration, ) - output_files = [] - output_file_base, intst = i.write_state(mutation_conf=[], intst_nr=1) - output_files.append(output_file_base) - - # start with charges - # turn off charges - charges = mutation_list["charge"] - nr_of_mutation_steps_charge = ( - 5 # defines the number of mutation steps for charge mutation - ) - for lambda_value in np.linspace(1, 0, nr_of_mutation_steps_charge + 1)[1:]: - output_file_base, intst = i.write_state( - mutation_conf=charges, - lambda_value_electrostatic=lambda_value, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # Turn off hydrogens - hydrogen_lj_mutations = mutation_list["hydrogen-lj"] - output_file_base, intst = i.write_state( - mutation_conf=hydrogen_lj_mutations, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - - # turn off lj of heavy atoms - d = transformato.utils.map_lj_mutations_to_atom_idx(mutation_list["lj"]) - for m in [ - [d[(18,)], d[(22,)], d[(14,)]], - [d[(21,)], d[(16,)]], - [d[(20,)]], - [d[(11,)]], - ]: - output_file_base, intst = i.write_state( - mutation_conf=m, - lambda_value_vdw=0.0, - intst_nr=intst, - ) - output_files.append(output_file_base) - - # generate terminal lj - output_file_base, intst = i.write_state( - mutation_conf=mutation_list["default-lj"], - lambda_value_vdw=0.0, - intst_nr=intst, + # perform mutations + perform_mutations( + configuration=configuration, + i=i, + mutation_list=mutation_list, + list_of_heavy_atoms_to_be_mutated=[(18, 22, 14), (21, 16), 20, 11], ) - output_files.append(output_file_base) def mutate_2ra0_l51a_l51b(configuration): diff --git a/transformato/utils.py b/transformato/utils.py index f4469f38..fd80da39 100644 --- a/transformato/utils.py +++ b/transformato/utils.py @@ -1,14 +1,103 @@ import os import logging - -import parmed as pm import yaml - +import subprocess from io import StringIO logger = logging.getLogger(__name__) +def postprocessing( + configuration: dict, + name: str = "methane", + engine: str = "openMM", + max_snapshots: int = 300, + show_summary: bool = False, + different_path_for_dcd: str = "", + only_single_state: str = "", +): + """Performs postprocessing using either openMM or CHARMM and calculates the free energy estimate using MBAR. + + Args: + configuration (dict): Configuration file. + name (str, optional): The name of the system as deposited in the configuration file. Defaults to "methane". + engine (str, optional): The MD engine, either openMM or CHARMM. Defaults to "openMM". + max_snapshots (int, optional): Maximum number of snapshots per lambda window. Defaults to 300. + show_summary (bool, optional): Plot the accumulated free energy estimate and overlap plot. Defaults to False. + different_path_for_dcd (str, optional): For debugging purpose only. Defaults to "". + only_single_state (str, optional): For debugging purpose only. Defaults to "". + + Returns: + [type]: [description] + """ + from transformato import FreeEnergyCalculator + + f = FreeEnergyCalculator(configuration, name) + if only_single_state == "vacuum": + f.envs = ["vacuum"] + elif only_single_state == "waterbox": + f.envs = ["waterbox"] + elif only_single_state == "complex": + f.envs = ["complex"] + else: + print(f"Both states are considered") + + 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_single_state: + return -1, -1, f + else: + 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 run_simulation(output_files: list, engine="openMM", only_vacuum: bool = False): + """Performs sampling given a list of directories with topology and parameter definitions + + Args: + output_files (list): List of directories with topology and parameter files in CHARMM format + engine (str, optional): The MD engines used to perform the sampling. Defaults to "openMM". + only_vacuum (bool, optional): For debugging only. Defaults to False. + """ + for path in sorted(output_files): + # because path is object not string + print(f"Start sampling for: {path}") + runfile = "simulation.sh" + calculate_solv_and_vac = 2 # 2 means yes, 1 only vacuum + if engine.upper() == "CHARMM": + runfile = "simulation_charmm.sh" + if only_vacuum: + calculate_solv_and_vac = 1 + + exe = subprocess.run( + ["bash", f"{str(path)}/{runfile}", str(path), str(calculate_solv_and_vac)], + check=True, + capture_output=True, + text=True, + ) + logger.debug(exe.stdout) + logger.debug("Capture stderr") + logger.debug(exe.stderr) + + def get_bin_dir(): """Returns the bin directory of this package""" return os.path.abspath(os.path.join(os.path.dirname(__file__), "bin")) @@ -35,8 +124,8 @@ def map_lj_mutations_to_atom_idx(lj_mutations: list) -> dict: """ d = {} for lj in lj_mutations: - key = lj.vdw_atom_idx - d[tuple(key)] = lj + key = lj.vdw_atom_idx[0] # this only works if a single atom is mutated + d[key] = lj return d @@ -158,6 +247,4 @@ def psf_correction(str_object: StringIO): # else: # new_str += f"{line}\n" - - return new_str