changeset 0:52e64e8cf203 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
author chemteam
date Fri, 28 Feb 2020 03:47:30 -0500
parents
children d09f116dfca5
files macros.xml mmpbsa_mmgbsa.xml template_mmpbsa_mmgbsa.j2 test-data/1err_desolvated_mini.nc test-data/JZ4.mol2 test-data/LigA.mol2 test-data/LigA.pdb test-data/LigA_output.mol2 test-data/LigA_output.pdb test-data/LigA_output.txt test-data/LigA_prmchk.mol2 test-data/base_GMX.gro test-data/base_GMX.itp test-data/complex.prmtop test-data/ligand.prmtop test-data/receptor.prmtop
diffstat 16 files changed, 39920 insertions(+), 0 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,23 @@
+<macros>
+  <token name="@VERSION@">19.11</token>
+  <xml name="requirements">
+    <requirements>
+      <requirement type="package" version="19.11">ambertools</requirement>
+      <yield/>
+    </requirements>
+  </xml>
+  <xml name="citations">
+    <citations>
+      <citation type="doi">10.1002/jcc.20290</citation>
+      <citation type="bibtex">
+        @misc{ambertools, author = {D.A. Case, I.Y. Ben-Shalom, S.R. Brozell, D.S. Cerutti, T.E. Cheatham, III, V.W.D. Cruzeiro, T.A. Darden, R.E. Duke, D. Ghoreishi, M.K. Gilson, H. Gohlke, A.W. Goetz, D. Greene, R Harris, N. Homeyer, S. Izadi, A.
+        Kovalenko, T. Kurtzman, T.S. Lee, S. LeGrand, P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, D.J. Mermelstein, K.M. Merz, Y. Miao, G. Monard, C. Nguyen, H. Nguyen, I. Omelyan, A. Onufriev, F. Pan, R. Qi, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo,
+        J. Shen, C.L. Simmerling, J. Smith, R. Salomon-Ferrer, J. Swails, R.C. Walker, J. Wang, H. Wei, R.M. Wolf, X. Wu, L. Xiao, D.M. York and P.A. Kollman }, year = {2018}, title = {AMBER 2018}, publisher = {University of California, San Francisco}, url =
+        {http://ambermd.org/CiteAmber.php}, }</citation>
+      <yield/>
+    </citations>
+  </xml>
+  <xml name="mmpbsa_citation">
+     <citation type="doi">10.1021/ct300418h</citation>
+  </xml>
+</macros>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/mmpbsa_mmgbsa.xml	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,252 @@
+<tool id="mmpbsa_mmgbsa" name="mmpbsa mmgbsa" version="@VERSION@">
+  <description>- estimate ligand binding affinities
+  </description>
+  <macros>
+    <import>macros.xml</import>
+  </macros>
+  <expand macro="requirements">
+    <requirement type="package" version="2.11.1">jinja2</requirement>
+  </expand>
+  <command detect_errors="exit_code">
+    <![CDATA[
+    python '$mmpbsa_script' '$inputs' &&
+    export AMBERHOME=\$CONDA_PREFIX &&
+    #if $input.simulation.solvatedcomplex:
+        MMPBSA.py -O -i '$parameteroutfile' -sp '$input.simulation.solvatedcomplex' -cp '$input.simulation.complex' -rp '$input.simulation.receptor' -lp '$input.simulation.ligand' -y '$input.simulation.trajcomplex' -o '$resultoutfile' -do '$decompoutfile'
+    #else:
+        MMPBSA.py -O -i '$parameteroutfile' -cp '$input.simulation.complex' -rp '$input.simulation.receptor' -lp '$input.simulation.ligand' -y '$input.simulation.trajcomplex' -o '$resultoutfile' -do '$decompoutfile'
+    #end if
+
+    ]]>
+  </command>
+  <configfiles>
+    <inputs name="inputs"/>
+    <configfile name="mmpbsa_script">
+      <![CDATA[
+
+import os
+import sys
+import json
+
+from jinja2 import Environment, FileSystemLoader
+
+input_json_path = sys.argv[1]
+params = json.load(open(input_json_path, "r"))
+
+
+currentpath = "$__tool_directory__"  # should work generally
+template_environment = Environment(loader=FileSystemLoader(currentpath),lstrip_blocks=True, trim_blocks=True)
+template = template_environment.get_template('template_mmpbsa_mmgbsa.j2')
+print(params)
+
+with open("$parameteroutfile",'w+') as f:
+    f.write(template.render(params))
+
+]]>
+    </configfile>
+  </configfiles>
+  <inputs>
+    <section name="input" title="Input" expanded="true">
+      <conditional name="simulation">
+        <param name="simtype" type="select" label="Single or Multiple Trajectories" help="For a single complex in water choose Single. For complex, receptor and ligand trajectories choose multiple">
+          <option selected="True" value="single">Single Trajectory Protocol (STP)</option>
+          <option value="multiple">Multiple Trajectory Protocol (MTP)</option>
+        </param>
+        <when value="single">
+          <param format="txt" name="ligand" type="data" label="AMBER prmtop input for Ligand"/>
+          <param format="txt" name="receptor" type="data" label="AMBER prmtop input for Receptor"/>
+          <param format="txt" name="complex" type="data" label="AMBER prmtop input for Complex"/>
+          <param format="txt" optional="true" name="solvatedcomplex" type="data" label="AMBER prmtop input for Solvated Complex" help="This is optional. Not required if trajectory already has solvent removed"/>
+          <param format="netcdf" name="trajcomplex" type="data" label="NetCDF trajectory input for Complex" help="Trajectory of the (solvated) complex"/>
+        </when>
+        <when value="multiple">
+          <param format="txt" name="ligand" type="data" label="AMBER prmtop input for Ligand"/>
+          <param format="txt" name="receptor" type="data" label="AMBER prmtop input for Receptor"/>
+          <param format="txt" name="complex" type="data" label="AMBER prmtop input for Complex"/>
+          <param format="txt" optional="true" name="solvatedcomplex" type="data" label="AMBER prmtop input for Solvated Complex" help="This is optional. Not required if trajectory alraeady has solvent removed"/>
+          <param format="netcdf" name="trajligand" type="data" label="NetCDF trajectory input for Ligand"/>
+          <param format="netcdf" name="trajreceptor" type="data" label="NetCDF trajectory input for Receptor"/>
+          <param format="netcdf" name="trajcomplex" type="data" label="NetCDF trajectory input for Complex"/>
+        </when>
+      </conditional>
+    </section>
+    <section name="allparams" title="General parameters" expanded="false">
+      <param name="startframe" type="integer" value="1" label="First frame to analyse" min="1" max="100000000"/>
+      <param name="endframe" type="integer" value="9999999" label="Final frame to analyse" min="1" max="100000000"/>
+      <param name="interval" type="integer" value="1" label="interval between frames analysed" min="1" max="10000"/>
+      <param name="entropy" type="boolean" checked="true" truevalue="1" falsevalue="0" label="quasi-harmonic entropy calculation" help="Calculate the quasi-harmonic entropy"/>
+      <param name="use_sander" type="boolean" checked="false" label="use sander" truevalue="1" falsevalue="0" help="defaults to false (will use sander if needed)."/>
+      <param name="verbose" type="integer" value="2" label="verbosity" min="0" max="3" help="0 - not verbose 3 - ultra verbose"/>
+      <param name="keep_files" type="boolean" checked="false" truevalue="1" falsevalue="0" label="keep additional files" help="defaults to false, no extra files kept"/>
+      <param name="strip_mask" type="text" value=":WAT:Cl-:Na+" label="Strip mask" help="Enter a mask for removing unneeded atoms (water/ions)from the solvated prmtop"/>
+    </section>
+    <section name="calcdetails" title="Details of calculation and parameters" expanded="true">
+      <conditional name="gbcalc">
+        <param name="calctype" type="select" label="General Born calculation" help="Choose carry out General Born Calculation">
+          <option selected="True" value="yes">yes</option>
+          <option value="no">no</option>
+        </param>
+        <when value="yes">
+          <param name="igb" type="integer" value="5" label="igb GB model" min="0" max="7" help="5 - default"/>
+          <param name="saltcon" type="float" value="0.150" label="Salt Concentration (M)" min="0.0" max="2.0"/>
+        </when>
+        <when value="no"></when>
+      </conditional>
+      <conditional name="pbcalc">
+        <param name="calctype" type="select" label="Poisson Boltzman calculation" help="Choose carry out Poisson Boltzman Calculation">
+          <option value="yes">yes</option>
+          <option selected="True" value="no">no</option>
+        </param>
+        <when value="yes">
+          <param name="istrng" type="float" value="0.15" label="Ionic Strength (M)" min="0.0" max="2.0"/>
+          <param name="fillratio" type="float" value="4.0" label="Fill ratio" help="The ratio between the longest dimension of the rectangular finite-difference grid and that of the solute" min="0.0" max="10.0"/>
+          <param name="inp" type="integer" value="1" label="Nonpolar solvation method" min="1" max="2" help="1 - default"/>
+          <param name="radiopt" type="integer" value="0" label="Use optimized radii?" min="0" max="2" help="0 - default do not use these"/>
+        </when>
+        <when value="no"></when>
+      </conditional>
+      <conditional name="decomposition">
+        <param name="decomposition" type="select" label="Decomposition Analysis" help="Choose to carry out decomposition analysis">
+          <option selected="True" value="yes">yes</option>
+          <option value="no">no</option>
+        </param>
+        <when value="yes">
+          <param name="csv_format" type="boolean" checked="true" truevalue="1" falsevalue="0" label="CSV format" help="Defaults to true, CSV format. Choose false for unformatted text output"/>
+          <param name="dec_verbose" type="integer" value="1" label="Decomposition Verbosity" min="0" max="2" help="choose how verbose the output is. 0 - not verbose, 2- very verbose"/>
+          <param name="idecomp" type="integer" value="1" label="Energy Decomposition Scheme" min="1" max="4" help="choose an energy decomposition scheme. 1 - 2 - 3 - 4"/>
+        </when>
+        <when value="no"></when>
+      </conditional>
+    </section>
+  </inputs>
+  <outputs>
+    <data format="txt" name="resultoutfile" label="${tool.name}: Statistics"/>
+    <data format="txt" name="decompoutfile" label="${tool.name}: Decomposition Statistics"/>
+    <data format="txt" name="parameteroutfile" label="${tool.name}: parameter output"/>
+  </outputs>
+  <tests>
+    <test>
+      <param name="ligand" value="ligand.prmtop" ftype="txt"/>
+      <param name="receptor" value="receptor.prmtop" ftype="txt"/>
+      <param name="complex" value="complex.prmtop" ftype="txt"/>
+      <param name="trajcomplex" value="1err_desolvated_mini.nc" ftype="netcdf"/>
+      <conditional name="allparams">
+        <param name="entropy" value="false"/>
+      </conditional>
+      <conditional name="gbcalc">
+        <param name="calctype" value="yes"/>
+        <param name="igb" value="2"/>
+        <param name="saltcon" value="0.100"/>
+      </conditional>
+      <conditional name="decomposition">
+        <param name="decomposition" value="no"/>
+      </conditional>
+      <output name="resultoutfile">
+        <assert_contents>
+          <has_text text="GENERALIZED BORN:"/>
+          <has_text text="DELTA TOTAL                -53."/>
+        </assert_contents>
+      </output>
+    </test>
+    <test>
+      <param name="ligand" value="ligand.prmtop" ftype="txt"/>
+      <param name="receptor" value="receptor.prmtop" ftype="txt"/>
+      <param name="complex" value="complex.prmtop" ftype="txt"/>
+      <param name="trajcomplex" value="1err_desolvated_mini.nc" ftype="netcdf"/>
+      <conditional name="allparams">
+        <param name="startframe" value="1"/>
+        <param name="endframe" value="1"/>
+        <param name="entropy" value="false"/>
+      </conditional>
+      <conditional name="gbcalc">
+        <param name="calctype" value="yes"/>
+        <param name="igb" value="2"/>
+        <param name="saltcon" value="0.100"/>
+      </conditional>
+      <conditional name="pbcalc">
+        <param name="calctype" value="yes"/>
+        <param name="istrng" value="0.100"/>
+      </conditional>
+      <conditional name="decomposition">
+        <param name="decomposition" value="yes"/>
+      </conditional>
+      <output name="resultoutfile">
+        <assert_contents>
+          <has_text text="GENERALIZED BORN:"/>
+          <has_text text="DELTA TOTAL                -56."/>
+          <has_text text="POISSON BOLTZMANN:"/>
+          <has_text text="DELTA TOTAL                -47"/>
+        </assert_contents>
+      </output>
+      <output name="decompoutfile">
+        <assert_contents>
+          <has_text text="idecomp = 1: Per-residue decomp adding 1-4 interactions to Internal"/>
+          <has_text text="HIE 240,R HIE 240"/>
+          <has_text text="RAL 241,L RAL   1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0"/>
+        </assert_contents>
+      </output>
+    </test>
+  </tests>
+  <help>
+    <![CDATA[
+    .. class:: infomark
+
+    **What it does**
+
+    This tool calculates the Molecular Mechanics Poisson-Boltzman Surface Area (MMPBSA) which is an estimate of the binding free energy between a ligand and a receptor.
+
+    .. class:: infomark
+
+    **How it works**
+
+    Prior to using this tool simulations of the ligand complexed with the receptor must be run. This tool, which wraps AmberTools will need a prmtop (Amber style parameter topology file for the receptor, ligand and the complex) and the trajectory in netCDF format.
+
+    - Single Trajectory Estimate: A simulation of the complex in water is run in advance. The trajectory of this complex is used to estimate the MMPBSA or MMGBSA depending on the options chosen. A General Born (GB) calculation is recommended as this calculation finishes quickly.
+    - Multiple Trajectory Estimate: A simulation of the complex in water, the receptor in water and the ligand in water are run in advance. This is useful the ligand is expected to have a significantly different conformation in solution vs in the complex. The trajectory of this complex is used to estimate the MMPBSA or MMGBSA depending on the options chosen. A General Born (GB) calculation is recommended as this calculation finishes quickly.
+
+    .. class:: infomark
+
+    **Outputs created**
+
+    - The statistics file which includes all information about the frames analysed and average energies. The DELTA G binding is estimated. If negative this is a favourable binding. Note that by default the entropy contribution to binding (unfavourable) is not calculated. A normal mode analysis is needed.
+    - The decomposition file contains a breakdown of each residues contribution to the energy. For example using the default Energy Decomposition Scheme (1) the interaction of each residue with the rest of the system is calculated and listed.
+    - The parameter file contains the input parameters passed from Galaxy to MMPBSA.py in the expected MMPBSA input format.
+
+    .. class:: infomark
+
+    **User guide and documentation**
+
+    - The `AmberTools Manual`_
+    - The `Amber Tutorial`_ on using MMPBSA.py
+    - There are many more complex flags available. This Galaxy wrapper only supports GB and PB binding free energies and decomposition. Parallel calculations are not supported at present.
+    - This Galaxy tool is based on MMPBSA.py. More details on options that are not details in the Manual and Tutorials can be found in the code - see "$CONDA_PREFIX/lib/python3.7/site-packages/MMPBSA_mods/input_parser.py" and "$CONDA_PREFIX/lib/python3.7/site-packages/MMPBSA_mods/main.py".
+
+    .. class:: infomark
+
+    **Test data**
+
+    - The test data for this tool comes from an `Amber Tutorial`_ and the original dataset_ is available.
+    - For convenience, water has been stripped from the .mdcrd trajectory and this has been converted to netcdf format.
+
+    .. code-block:: python
+
+      import mdtraj as md
+      traj = md.load('1err_prod.mdcrd', top='1err.solvated.prmtop')
+      topology = traj.topology
+      atoms_to_keep = topology.select('not water')
+      traj.restrict_atoms(atoms_to_keep)
+      traj.save('1err_desolvated.nc')
+      traj[0:2].save('1err_desolvated_mini.nc')
+
+
+    .. _`Amber Tutorial`: http://ambermd.org/tutorials/advanced/tutorial3/py_script/index.htm
+    .. _`AmberTools Manual`: https://ambermd.org/doc12/Amber18.pdf
+    .. _dataset: http://ambermd.org/tutorials/advanced/tutorial3/py_script/files/Est_Rec_top_mdcrd.tgz
+
+
+    ]]>
+  </help>
+  <expand macro="citations">
+    <expand macro="mmpbsa_citation"/>
+  </expand>
+</tool>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/template_mmpbsa_mmgbsa.j2	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,22 @@
+# Template for mmpbsa in Galaxy
+#  
+&general
+startframe={{ allparams.startframe }}, endframe={{ allparams.endframe }}, interval={{ allparams.interval }},
+verbose={{ allparams.verbose }}, keep_files={{ allparams.keep_files | int }}, strip_mask={{ allparams.strip_mask }}, use_sander={{ allparams.use_sander | int }}, entropy={{ allparams.entropy | int }}
+/
+{% if calcdetails.gbcalc.calctype == 'yes' %}
+&gb
+igb={{ calcdetails.gbcalc.igb }}, saltcon={{ calcdetails.gbcalc.saltcon }}
+/
+{% endif %}
+{% if calcdetails.pbcalc.calctype == 'yes' %}
+&pb
+istrng={{ calcdetails.pbcalc.istrng }}, fillratio={{ calcdetails.pbcalc.fillratio }}, inp={{ calcdetails.pbcalc.inp }},radiopt={{ calcdetails.pbcalc.radiopt }}
+/
+{% endif %}
+{% if calcdetails.decomposition.decomposition == 'yes' %}
+&decomp
+csv_format={{ calcdetails.decomposition.csv_format | int }}, dec_verbose={{ calcdetails.decomposition.dec_verbose }}, idecomp={{ calcdetails.decomposition.idecomp }}, 
+/
+{% endif %}
+
Binary file test-data/1err_desolvated_mini.nc has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/JZ4.mol2	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,52 @@
+@<TRIPOS>MOLECULE
+/data/dnb02/galaxy_db/files/009/501/dataset_9501918.dat
+ 22 22 0 0 0
+SMALL
+GASTEIGER
+
+@<TRIPOS>ATOM
+      1  C4         0.7939    1.3702    2.1983 C.3   167  JZ4167     -0.0650
+      2  C7         6.5984    0.4172    2.4451 C.ar  167  JZ4167     -0.0613
+      3  C8         7.3182    0.9119    1.3612 C.ar  167  JZ4167     -0.0583
+      4  C9         6.6461    1.3322    0.2147 C.ar  167  JZ4167     -0.0199
+      5  C10        5.2522    1.2617    0.1608 C.ar  167  JZ4167      0.1200
+      6  C11        5.2053    0.3427    2.3837 C.ar  167  JZ4167     -0.0551
+      7  C12        4.5084    0.7745    1.2426 C.ar  167  JZ4167     -0.0060
+      8  C13        3.0004    0.6682    1.1973 C.3   167  JZ4167     -0.0245
+      9  C14        2.3079    1.4796    2.2975 C.3   167  JZ4167     -0.0518
+     10  OAB        4.5987    1.6713   -0.9677 O.3   167  JZ4167     -0.5065
+     11 H           0.3197    1.9287    3.0114 H     167  JZ4167      0.0230
+     12 H           0.4705    0.3267    2.2700 H     167  JZ4167      0.0230
+     13 H           0.4322    1.7786    1.2494 H     167  JZ4167      0.0230
+     14 H           7.1195    0.0849    3.3395 H     167  JZ4167      0.0618
+     15 H           8.4028    0.9664    1.4088 H     167  JZ4167      0.0619
+     16 H           7.2222    1.7087   -0.6246 H     167  JZ4167      0.0654
+     17 H           4.6638   -0.0590    3.2368 H     167  JZ4167      0.0621
+     18 H           2.7296   -0.3918    1.2845 H     167  JZ4167      0.0314
+     19 H           2.6172    0.9976    0.2247 H     167  JZ4167      0.0314
+     20 H           2.6004    2.5342    2.2276 H     167  JZ4167      0.0266
+     21 H           2.6177    1.1288    3.2886 H     167  JZ4167      0.0266
+     22 H           5.2561    1.9626   -1.6199 H     167  JZ4167      0.2921
+@<TRIPOS>BOND
+     1     4     3   ar
+     2     4     5   ar
+     3     3     2   ar
+     4    10     5    1
+     5     5     7   ar
+     6     2     6   ar
+     7     7     6   ar
+     8     7     8    1
+     9     8     9    1
+    10     9     1    1
+    11     1    11    1
+    12     1    12    1
+    13     1    13    1
+    14     2    14    1
+    15     3    15    1
+    16     4    16    1
+    17     6    17    1
+    18     8    18    1
+    19     8    19    1
+    20     9    20    1
+    21     9    21    1
+    22    10    22    1
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA.mol2	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,61 @@
+@<TRIPOS>MOLECULE
+LigA
+24 24 1 0 0 
+SMALL
+USER_CHARGES
+
+
+@<TRIPOS>ATOM
+  1 C       49.2110    26.9920    85.5530 C.2   1 <1>  -0.3000 
+  2 H       49.1050    28.0330    85.7020 H     1 <1>   0.1500 
+  3 H       48.8320    26.6060    84.6410 H     1 <1>   0.1500 
+  4 C       49.8460    26.1960    86.4430 C.2   1 <1>  -0.1733 
+  5 C       50.0590    24.7460    86.2630 C.2   1 <1>   1.0500 
+  6 O       50.4810    24.0440    87.2160 O.co2 1 <1>  -0.9000 
+  7 O       49.8330    24.2110    85.1490 O.co2 1 <1>  -0.9000 
+  8 O       50.3730    26.8140    87.5890 O.3   1 <1>  -0.3567 
+  9 C       51.7280    27.3660    87.5930 C.3   1 <1>   0.3382 
+ 10 H       51.8840    27.9250    88.5040 H     1 <1>   0.0800 
+ 11 C       51.8170    28.2920    86.3980 C.2   1 <1>  -0.2882 
+ 12 H       51.3990    29.2560    86.5300 H     1 <1>   0.1500 
+ 13 C       52.1840    27.8630    85.1670 C.2   1 <1>  -0.2500 
+ 14 C       52.8190    26.5610    85.0450 C.2   1 <1>  -0.1500 
+ 15 H       53.0370    26.2220    84.0630 H     1 <1>   0.1500 
+ 16 C       53.1170    25.8090    86.1190 C.2   1 <1>  -0.2882 
+ 17 H       53.5700    24.8590    86.0130 H     1 <1>   0.1500 
+ 18 C       52.7610    26.1980    87.5410 C.3   1 <1>   0.3382 
+ 19 H       52.3530    25.3480    88.0710 H     1 <1>   0.0800 
+ 20 O       54.0020    26.6280    88.1730 O.3   1 <1>  -0.6800 
+ 21 H       54.4570    27.1880    87.5220 H     1 <1>   0.4000 
+ 22 C       51.9410    28.6780    83.9640 C.2   1 <1>   1.0500 
+ 23 O       51.9100    29.9280    84.0860 O.co2 1 <1>  -0.9000 
+ 24 O       51.8570    28.1570    82.8230 O.co2 1 <1>  -0.9000 
+@<TRIPOS>BOND
+  1   1   2  1   
+  2   1   3  1   
+  3   1   4  2   
+  4   4   5  1   
+  5   4   8  1   
+  6   5   6  ar  
+  7   5   7  ar  
+  8   8   9  1   
+  9   9  10  1   
+ 10   9  11  1   
+ 11   9  18  1   
+ 12  11  12  1   
+ 13  11  13  2   
+ 14  13  14  1   
+ 15  13  22  1   
+ 16  14  15  1   
+ 17  14  16  2   
+ 18  16  17  1   
+ 19  16  18  1   
+ 20  18  19  1   
+ 21  18  20  1   
+ 22  20  21  1   
+ 23  22  23  ar  
+ 24  22  24  ar  
+@<TRIPOS>SUBSTRUCTURE
+  1 ****  13 GROUP 4 **** **** 0
+
+# MOE 2016.08 (io_trps.svl 2016.04)
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA.pdb	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,26 @@
+CRYST1    0.000    0.000    0.000  90.00  90.00  90.00 P 1           1
+ATOM      1  C   <1> X   1      49.211  26.992  85.553  0.00  0.00            
+ATOM      2  H   <1> X   1      49.105  28.033  85.702  0.00  0.00            
+ATOM      3  H   <1> X   1      48.832  26.606  84.641  0.00  0.00            
+ATOM      4  C   <1> X   1      49.846  26.196  86.443  0.00  0.00            
+ATOM      5  C   <1> X   1      50.059  24.746  86.263  0.00  0.00            
+ATOM      6  O   <1> X   1      50.481  24.044  87.216  0.00  0.00            
+ATOM      7  O   <1> X   1      49.833  24.211  85.149  0.00  0.00            
+ATOM      8  O   <1> X   1      50.373  26.814  87.589  0.00  0.00            
+ATOM      9  C   <1> X   1      51.728  27.366  87.593  0.00  0.00            
+ATOM     10  H   <1> X   1      51.884  27.925  88.504  0.00  0.00            
+ATOM     11  C   <1> X   1      51.817  28.292  86.398  0.00  0.00            
+ATOM     12  H   <1> X   1      51.399  29.256  86.530  0.00  0.00            
+ATOM     13  C   <1> X   1      52.184  27.863  85.167  0.00  0.00            
+ATOM     14  C   <1> X   1      52.819  26.561  85.045  0.00  0.00            
+ATOM     15  H   <1> X   1      53.037  26.222  84.063  0.00  0.00            
+ATOM     16  C   <1> X   1      53.117  25.809  86.119  0.00  0.00            
+ATOM     17  H   <1> X   1      53.570  24.859  86.013  0.00  0.00            
+ATOM     18  C   <1> X   1      52.761  26.198  87.541  0.00  0.00            
+ATOM     19  H   <1> X   1      52.353  25.348  88.071  0.00  0.00            
+ATOM     20  O   <1> X   1      54.002  26.628  88.173  0.00  0.00            
+ATOM     21  H   <1> X   1      54.457  27.188  87.522  0.00  0.00            
+ATOM     22  C   <1> X   1      51.941  28.678  83.964  0.00  0.00            
+ATOM     23  O   <1> X   1      51.910  29.928  84.086  0.00  0.00            
+ATOM     24  O   <1> X   1      51.857  28.157  82.823  0.00  0.00            
+END
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_output.mol2	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+MOL
+   24    24     1     0     0
+SMALL
+bcc
+
+
+@<TRIPOS>ATOM
+      1 C           49.2110    26.9920    85.5530 c2         1 MOL      -0.311000
+      2 H           49.1050    28.0330    85.7020 ha         1 MOL       0.109500
+      3 H1          48.8320    26.6060    84.6410 ha         1 MOL       0.109500
+      4 C1          49.8460    26.1960    86.4430 ce         1 MOL       0.022900
+      5 C2          50.0590    24.7460    86.2630 ce         1 MOL       0.384200
+      6 O           50.4810    24.0440    87.2160 o          1 MOL      -0.575500
+      7 O1          49.8330    24.2110    85.1490 o          1 MOL      -0.575500
+      8 O2          50.3730    26.8140    87.5890 os         1 MOL      -0.351900
+      9 C3          51.7280    27.3660    87.5930 c3         1 MOL       0.157300
+     10 H2          51.8840    27.9250    88.5040 h1         1 MOL       0.051700
+     11 C4          51.8170    28.2920    86.3980 c2         1 MOL      -0.174200
+     12 H3          51.3990    29.2560    86.5300 ha         1 MOL       0.141000
+     13 C5          52.1840    27.8630    85.1670 ce         1 MOL      -0.149200
+     14 C6          52.8190    26.5610    85.0450 ce         1 MOL      -0.081000
+     15 H4          53.0370    26.2220    84.0630 ha         1 MOL       0.142000
+     16 C7          53.1170    25.8090    86.1190 c2         1 MOL      -0.248200
+     17 H5          53.5700    24.8590    86.0130 ha         1 MOL       0.104000
+     18 C8          52.7610    26.1980    87.5410 c3         1 MOL       0.131300
+     19 H6          52.3530    25.3480    88.0710 h1         1 MOL       0.151700
+     20 O3          54.0020    26.6280    88.1730 oh         1 MOL      -0.611800
+     21 H7          54.4570    27.1880    87.5220 ho         1 MOL       0.374000
+     22 C9          51.9410    28.6780    83.9640 ce         1 MOL       0.376200
+     23 O4          51.9100    29.9280    84.0860 o          1 MOL      -0.587000
+     24 O5          51.8570    28.1570    82.8230 o          1 MOL      -0.587000
+@<TRIPOS>BOND
+     1     1     2 1   
+     2     1     3 1   
+     3     1     4 2   
+     4     4     5 1   
+     5     4     8 1   
+     6     5     6 2   
+     7     5     7 1   
+     8     8     9 1   
+     9     9    10 1   
+    10     9    11 1   
+    11     9    18 1   
+    12    11    12 1   
+    13    11    13 2   
+    14    13    14 1   
+    15    13    22 1   
+    16    14    15 1   
+    17    14    16 2   
+    18    16    17 1   
+    19    16    18 1   
+    20    18    19 1   
+    21    18    20 1   
+    22    20    21 1   
+    23    22    23 2   
+    24    22    24 1   
+@<TRIPOS>SUBSTRUCTURE
+     1 MOL         1 TEMP              0 ****  ****    0 ROOT
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_output.pdb	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,24 @@
+ATOM      1  C   MOL     1      49.211  26.992  85.553  1.00  0.00           C
+ATOM      2  H   MOL     1      49.105  28.033  85.702  1.00  0.00           H
+ATOM      3  H1  MOL     1      48.832  26.606  84.641  1.00  0.00           H
+ATOM      4  C1  MOL     1      49.846  26.196  86.443  1.00  0.00           C
+ATOM      5  C2  MOL     1      50.059  24.746  86.263  1.00  0.00           C
+ATOM      6  O   MOL     1      50.481  24.044  87.216  1.00  0.00           O
+ATOM      7  O1  MOL     1      49.833  24.211  85.149  1.00  0.00           O
+ATOM      8  O2  MOL     1      50.373  26.814  87.589  1.00  0.00           O
+ATOM      9  C3  MOL     1      51.728  27.366  87.593  1.00  0.00           C
+ATOM     10  H2  MOL     1      51.884  27.925  88.504  1.00  0.00           H
+ATOM     11  C4  MOL     1      51.817  28.292  86.398  1.00  0.00           C
+ATOM     12  H3  MOL     1      51.399  29.256  86.530  1.00  0.00           H
+ATOM     13  C5  MOL     1      52.184  27.863  85.167  1.00  0.00           C
+ATOM     14  C6  MOL     1      52.819  26.561  85.045  1.00  0.00           C
+ATOM     15  H4  MOL     1      53.037  26.222  84.063  1.00  0.00           H
+ATOM     16  C7  MOL     1      53.117  25.809  86.119  1.00  0.00           C
+ATOM     17  H5  MOL     1      53.570  24.859  86.013  1.00  0.00           H
+ATOM     18  C8  MOL     1      52.761  26.198  87.541  1.00  0.00           C
+ATOM     19  H6  MOL     1      52.353  25.348  88.071  1.00  0.00           H
+ATOM     20  O3  MOL     1      54.002  26.628  88.173  1.00  0.00           O
+ATOM     21  H7  MOL     1      54.457  27.188  87.522  1.00  0.00           H
+ATOM     22  C9  MOL     1      51.941  28.678  83.964  1.00  0.00           C
+ATOM     23  O4  MOL     1      51.910  29.928  84.086  1.00  0.00           O
+ATOM     24  O5  MOL     1      51.857  28.157  82.823  1.00  0.00           O
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_output.txt	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,21 @@
+Remark line goes here
+MASS
+
+BOND
+
+ANGLE
+
+DIHE
+
+IMPROPER
+c2-ha-c2-ha         1.1          180.0         2.0          Using the default value
+c2-c2-c2-os         1.1          180.0         2.0          Using the default value
+c2-o -c2-o          1.1          180.0         2.0          Using the default value
+c2-c3-c2-ha         1.1          180.0         2.0          Using the default value
+c2-c2-c2-c2         1.1          180.0         2.0          Using the default value
+c2-c2-c2-ha         1.1          180.0         2.0          Using the default value
+
+NONBON
+
+
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_prmchk.mol2	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+MOL
+   24    24     1     0     0
+SMALL
+bcc
+
+
+@<TRIPOS>ATOM
+      1 C           49.2110    26.9920    85.5530 c2         1 MOL      -0.412000
+      2 H           49.1050    28.0330    85.7020 ha         1 MOL       0.190500
+      3 H1          48.8320    26.6060    84.6410 ha         1 MOL       0.190500
+      4 C1          49.8460    26.1960    86.4430 c2         1 MOL       0.290000
+      5 C2          50.0590    24.7460    86.2630 c2         1 MOL       0.448000
+      6 O           50.4810    24.0440    87.2160 o          1 MOL      -0.224000
+      7 O1          49.8330    24.2110    85.1490 o          1 MOL      -0.224000
+      8 O2          50.3730    26.8140    87.5890 os         1 MOL      -0.260000
+      9 C3          51.7280    27.3660    87.5930 c3         1 MOL      -0.040000
+     10 H2          51.8840    27.9250    88.5040 h1         1 MOL       0.169000
+     11 C4          51.8170    28.2920    86.3980 c2         1 MOL      -0.190000
+     12 H3          51.3990    29.2560    86.5300 ha         1 MOL       0.188000
+     13 C5          52.1840    27.8630    85.1670 c2         1 MOL       0.171000
+     14 C6          52.8190    26.5610    85.0450 c2         1 MOL      -0.190000
+     15 H4          53.0370    26.2220    84.0630 ha         1 MOL       0.188000
+     16 C7          53.1170    25.8090    86.1190 c2         1 MOL      -0.040000
+     17 H5          53.5700    24.8590    86.0130 ha         1 MOL       0.169000
+     18 C8          52.7610    26.1980    87.5410 c3         1 MOL      -0.003000
+     19 H6          52.3530    25.3480    88.0710 h1         1 MOL       0.221000
+     20 O3          54.0020    26.6280    88.1730 oh         1 MOL      -0.280000
+     21 H7          54.4570    27.1880    87.5220 ho         1 MOL       0.215000
+     22 C9          51.9410    28.6780    83.9640 c2         1 MOL       0.366000
+     23 O4          51.9100    29.9280    84.0860 o          1 MOL      -0.472500
+     24 O5          51.8570    28.1570    82.8230 o          1 MOL      -0.472500
+@<TRIPOS>BOND
+     1     1     2 1   
+     2     1     3 1   
+     3     1     4 1   
+     4     4     5 1   
+     5     4     8 1   
+     6     5     6 1   
+     7     5     7 1   
+     8     8     9 1   
+     9     9    10 1   
+    10     9    11 1   
+    11     9    18 1   
+    12    11    12 1   
+    13    11    13 1   
+    14    13    14 1   
+    15    13    22 1   
+    16    14    15 1   
+    17    14    16 1   
+    18    16    17 1   
+    19    16    18 1   
+    20    18    19 1   
+    21    18    20 1   
+    22    20    21 1   
+    23    22    23 1   
+    24    22    24 1   
+@<TRIPOS>SUBSTRUCTURE
+     1 MOL         1 TEMP              0 ****  ****    0 ROOT
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/base_GMX.gro	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,25 @@
+base6_GMX.gro created by acpype (v: 2018-04-24T22:34:57UTC) on Tue Jun 11 14:15:01 2019
+ 22
+    1  JZ4   C4    1   0.079   0.137   0.220
+    1  JZ4   C7    2   0.660   0.042   0.244
+    1  JZ4   C8    3   0.732   0.091   0.136
+    1  JZ4   C9    4   0.665   0.133   0.022
+    1  JZ4  C10    5   0.525   0.126   0.016
+    1  JZ4  C11    6   0.521   0.034   0.238
+    1  JZ4  C12    7   0.451   0.077   0.124
+    1  JZ4  C13    8   0.300   0.067   0.120
+    1  JZ4  C14    9   0.231   0.148   0.230
+    1  JZ4  OAB   10   0.460   0.167  -0.097
+    1  JZ4    H   11   0.032   0.193   0.301
+    1  JZ4   H1   12   0.047   0.033   0.227
+    1  JZ4   H2   13   0.043   0.178   0.125
+    1  JZ4   H3   14   0.712   0.009   0.334
+    1  JZ4   H4   15   0.840   0.097   0.141
+    1  JZ4   H5   16   0.722   0.171  -0.062
+    1  JZ4   H6   17   0.466  -0.006   0.324
+    1  JZ4   H7   18   0.273  -0.039   0.128
+    1  JZ4   H8   19   0.262   0.100   0.023
+    1  JZ4   H9   20   0.260   0.253   0.223
+    1  JZ4  H10   21   0.262   0.113   0.329
+    1  JZ4  H11   22   0.526   0.196  -0.162
+   16.16600     5.85200     9.92000
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/base_GMX.itp	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,218 @@
+; base_GMX.itp created by acpype (v: 2019-03-22T14:36:00UTC) on Fri May 31 15:21:44 2019
+
+[ atomtypes ]
+;name   bond_type     mass     charge   ptype   sigma         epsilon       Amb
+ c3       c3          0.00000  0.00000   A     3.39967e-01   4.57730e-01 ; 1.91  0.1094
+ ca       ca          0.00000  0.00000   A     3.39967e-01   3.59824e-01 ; 1.91  0.0860
+ oh       oh          0.00000  0.00000   A     3.06647e-01   8.80314e-01 ; 1.72  0.2104
+ hc       hc          0.00000  0.00000   A     2.64953e-01   6.56888e-02 ; 1.49  0.0157
+ ha       ha          0.00000  0.00000   A     2.59964e-01   6.27600e-02 ; 1.46  0.0150
+ ho       ho          0.00000  0.00000   A     0.00000e+00   0.00000e+00 ; 0.00  0.0000
+
+[ moleculetype ]
+;name            nrexcl
+ base             3
+
+[ atoms ]
+;   nr  type  resi  res  atom  cgnr     charge      mass       ; qtot   bond_type
+     1   c3     1   JZ4    C4    1    -0.093100     12.01000 ; qtot -0.093
+     2   ca     1   JZ4    C7    2    -0.162000     12.01000 ; qtot -0.255
+     3   ca     1   JZ4    C8    3    -0.095000     12.01000 ; qtot -0.350
+     4   ca     1   JZ4    C9    4    -0.211000     12.01000 ; qtot -0.561
+     5   ca     1   JZ4   C10    5     0.124100     12.01000 ; qtot -0.437
+     6   ca     1   JZ4   C11    6    -0.099000     12.01000 ; qtot -0.536
+     7   ca     1   JZ4   C12    7    -0.098300     12.01000 ; qtot -0.634
+     8   c3     1   JZ4   C13    8    -0.032100     12.01000 ; qtot -0.666
+     9   c3     1   JZ4   C14    9    -0.075400     12.01000 ; qtot -0.742
+    10   oh     1   JZ4   OAB   10    -0.500101     16.00000 ; qtot -1.242
+    11   hc     1   JZ4     H   11     0.032700      1.00800 ; qtot -1.209
+    12   hc     1   JZ4    H1   12     0.032700      1.00800 ; qtot -1.177
+    13   hc     1   JZ4    H2   13     0.032700      1.00800 ; qtot -1.144
+    14   ha     1   JZ4    H3   14     0.133000      1.00800 ; qtot -1.011
+    15   ha     1   JZ4    H4   15     0.132000      1.00800 ; qtot -0.879
+    16   ha     1   JZ4    H5   16     0.132000      1.00800 ; qtot -0.747
+    17   ha     1   JZ4    H6   17     0.134000      1.00800 ; qtot -0.613
+    18   hc     1   JZ4    H7   18     0.055700      1.00800 ; qtot -0.557
+    19   hc     1   JZ4    H8   19     0.055700      1.00800 ; qtot -0.501
+    20   hc     1   JZ4    H9   20     0.041700      1.00800 ; qtot -0.460
+    21   hc     1   JZ4   H10   21     0.041700      1.00800 ; qtot -0.418
+    22   ho     1   JZ4   H11   22     0.418000      1.00800 ; qtot -0.000
+
+[ bonds ]
+;   ai     aj funct   r             k
+     1      9   1    1.5375e-01    2.5179e+05 ;     C4 - C14   
+     1     11   1    1.0969e-01    2.7665e+05 ;     C4 - H     
+     1     12   1    1.0969e-01    2.7665e+05 ;     C4 - H1    
+     1     13   1    1.0969e-01    2.7665e+05 ;     C4 - H2    
+     2      3   1    1.3984e-01    3.8585e+05 ;     C7 - C8    
+     2      6   1    1.3984e-01    3.8585e+05 ;     C7 - C11   
+     2     14   1    1.0860e-01    2.8937e+05 ;     C7 - H3    
+     3      4   1    1.3984e-01    3.8585e+05 ;     C8 - C9    
+     3     15   1    1.0860e-01    2.8937e+05 ;     C8 - H4    
+     4      5   1    1.3984e-01    3.8585e+05 ;     C9 - C10   
+     4     16   1    1.0860e-01    2.8937e+05 ;     C9 - H5    
+     5      7   1    1.3984e-01    3.8585e+05 ;    C10 - C12   
+     5     10   1    1.3637e-01    3.2133e+05 ;    C10 - OAB   
+     6      7   1    1.3984e-01    3.8585e+05 ;    C11 - C12   
+     6     17   1    1.0860e-01    2.8937e+05 ;    C11 - H6    
+     7      8   1    1.5156e-01    2.6861e+05 ;    C12 - C13   
+     8      9   1    1.5375e-01    2.5179e+05 ;    C13 - C14   
+     8     18   1    1.0969e-01    2.7665e+05 ;    C13 - H7    
+     8     19   1    1.0969e-01    2.7665e+05 ;    C13 - H8    
+     9     20   1    1.0969e-01    2.7665e+05 ;    C14 - H9    
+     9     21   1    1.0969e-01    2.7665e+05 ;    C14 - H10   
+    10     22   1    9.7300e-02    3.1079e+05 ;    OAB - H11   
+
+[ pairs ]
+;   ai     aj    funct
+     1      7      1 ;     C4 - C12   
+     1     18      1 ;     C4 - H7    
+     1     19      1 ;     C4 - H8    
+     2      5      1 ;     C7 - C10   
+     2      8      1 ;     C7 - C13   
+     2     16      1 ;     C7 - H5    
+     3      7      1 ;     C8 - C12   
+     3     10      1 ;     C8 - OAB   
+     3     17      1 ;     C8 - H6    
+     4      6      1 ;     C9 - C11   
+     4      8      1 ;     C9 - C13   
+     4     14      1 ;     C9 - H3    
+     4     22      1 ;     C9 - H11   
+     5      9      1 ;    C10 - C14   
+     5     15      1 ;    C10 - H4    
+     5     17      1 ;    C10 - H6    
+     5     18      1 ;    C10 - H7    
+     5     19      1 ;    C10 - H8    
+     6      9      1 ;    C11 - C14   
+     6     10      1 ;    C11 - OAB   
+     6     15      1 ;    C11 - H4    
+     6     18      1 ;    C11 - H7    
+     6     19      1 ;    C11 - H8    
+     7     14      1 ;    C12 - H3    
+     7     16      1 ;    C12 - H5    
+     7     20      1 ;    C12 - H9    
+     7     21      1 ;    C12 - H10   
+     7     22      1 ;    C12 - H11   
+     8     10      1 ;    C13 - OAB   
+     8     17      1 ;    C13 - H6    
+    10     16      1 ;    OAB - H5    
+    11      8      1 ;      H - C13   
+    11     20      1 ;      H - H9    
+    11     21      1 ;      H - H10   
+    12      8      1 ;     H1 - C13   
+    12     20      1 ;     H1 - H9    
+    12     21      1 ;     H1 - H10   
+    13      8      1 ;     H2 - C13   
+    13     20      1 ;     H2 - H9    
+    13     21      1 ;     H2 - H10   
+    14     15      1 ;     H3 - H4    
+    14     17      1 ;     H3 - H6    
+    15     16      1 ;     H4 - H5    
+    18     20      1 ;     H7 - H9    
+    18     21      1 ;     H7 - H10   
+    19     20      1 ;     H8 - H9    
+    19     21      1 ;     H8 - H10   
+
+[ angles ]
+;   ai     aj     ak    funct   theta         cth
+     1      9      8      1    1.1151e+02    5.2635e+02 ;     C4 - C14    - C13   
+     1      9     20      1    1.0980e+02    3.8744e+02 ;     C4 - C14    - H9    
+     1      9     21      1    1.0980e+02    3.8744e+02 ;     C4 - C14    - H10   
+     2      3      4      1    1.2002e+02    5.5731e+02 ;     C7 - C8     - C9    
+     2      3     15      1    1.1988e+02    4.0334e+02 ;     C7 - C8     - H4    
+     2      6      7      1    1.2002e+02    5.5731e+02 ;     C7 - C11    - C12   
+     2      6     17      1    1.1988e+02    4.0334e+02 ;     C7 - C11    - H6    
+     3      2      6      1    1.2002e+02    5.5731e+02 ;     C8 - C7     - C11   
+     3      2     14      1    1.1988e+02    4.0334e+02 ;     C8 - C7     - H3    
+     3      4      5      1    1.2002e+02    5.5731e+02 ;     C8 - C9     - C10   
+     3      4     16      1    1.1988e+02    4.0334e+02 ;     C8 - C9     - H5    
+     4      3     15      1    1.1988e+02    4.0334e+02 ;     C9 - C8     - H4    
+     4      5      7      1    1.2002e+02    5.5731e+02 ;     C9 - C10    - C12   
+     4      5     10      1    1.1990e+02    5.8158e+02 ;     C9 - C10    - OAB   
+     5      4     16      1    1.1988e+02    4.0334e+02 ;    C10 - C9     - H5    
+     5      7      6      1    1.2002e+02    5.5731e+02 ;    C10 - C12    - C11   
+     5      7      8      1    1.2077e+02    5.3137e+02 ;    C10 - C12    - C13   
+     5     10     22      1    1.0858e+02    4.1003e+02 ;    C10 - OAB    - H11   
+     6      2     14      1    1.1988e+02    4.0334e+02 ;    C11 - C7     - H3    
+     6      7      8      1    1.2077e+02    5.3137e+02 ;    C11 - C12    - C13   
+     7      5     10      1    1.1990e+02    5.8158e+02 ;    C12 - C10    - OAB   
+     7      6     17      1    1.1988e+02    4.0334e+02 ;    C12 - C11    - H6    
+     7      8      9      1    1.1207e+02    5.2802e+02 ;    C12 - C13    - C14   
+     7      8     18      1    1.1047e+02    3.9162e+02 ;    C12 - C13    - H7    
+     7      8     19      1    1.1047e+02    3.9162e+02 ;    C12 - C13    - H8    
+     8      9     20      1    1.0980e+02    3.8744e+02 ;    C13 - C14    - H9    
+     8      9     21      1    1.0980e+02    3.8744e+02 ;    C13 - C14    - H10   
+     9      1     11      1    1.0980e+02    3.8744e+02 ;    C14 - C4     - H     
+     9      1     12      1    1.0980e+02    3.8744e+02 ;    C14 - C4     - H1    
+     9      1     13      1    1.0980e+02    3.8744e+02 ;    C14 - C4     - H2    
+     9      8     18      1    1.0980e+02    3.8744e+02 ;    C14 - C13    - H7    
+     9      8     19      1    1.0980e+02    3.8744e+02 ;    C14 - C13    - H8    
+    11      1     12      1    1.0758e+02    3.2970e+02 ;      H - C4     - H1    
+    11      1     13      1    1.0758e+02    3.2970e+02 ;      H - C4     - H2    
+    12      1     13      1    1.0758e+02    3.2970e+02 ;     H1 - C4     - H2    
+    18      8     19      1    1.0758e+02    3.2970e+02 ;     H7 - C13    - H8    
+    20      9     21      1    1.0758e+02    3.2970e+02 ;     H9 - C14    - H10   
+
+[ dihedrals ] ; propers
+; for gromacs 4.5 or higher, using funct 9
+;    i      j      k      l   func   phase     kd      pn
+     1      9      8      7      9     0.00   0.65084   3 ;     C4-   C14-   C13-   C12
+     1      9      8     18      9     0.00   0.66944   3 ;     C4-   C14-   C13-    H7
+     1      9      8     19      9     0.00   0.66944   3 ;     C4-   C14-   C13-    H8
+     2      3      4      5      9   180.00  15.16700   2 ;     C7-    C8-    C9-   C10
+     2      3      4     16      9   180.00  15.16700   2 ;     C7-    C8-    C9-    H5
+     2      6      7      5      9   180.00  15.16700   2 ;     C7-   C11-   C12-   C10
+     2      6      7      8      9   180.00  15.16700   2 ;     C7-   C11-   C12-   C13
+     3      2      6      7      9   180.00  15.16700   2 ;     C8-    C7-   C11-   C12
+     3      2      6     17      9   180.00  15.16700   2 ;     C8-    C7-   C11-    H6
+     3      4      5      7      9   180.00  15.16700   2 ;     C8-    C9-   C10-   C12
+     3      4      5     10      9   180.00  15.16700   2 ;     C8-    C9-   C10-   OAB
+     4      3      2      6      9   180.00  15.16700   2 ;     C9-    C8-    C7-   C11
+     4      3      2     14      9   180.00  15.16700   2 ;     C9-    C8-    C7-    H3
+     4      5      7      6      9   180.00  15.16700   2 ;     C9-   C10-   C12-   C11
+     4      5      7      8      9   180.00  15.16700   2 ;     C9-   C10-   C12-   C13
+     4      5     10     22      9   180.00   3.76560   2 ;     C9-   C10-   OAB-   H11
+     5      4      3     15      9   180.00  15.16700   2 ;    C10-    C9-    C8-    H4
+     5      7      6     17      9   180.00  15.16700   2 ;    C10-   C12-   C11-    H6
+     5      7      8      9      9     0.00   0.00000   0 ;    C10-   C12-   C13-   C14
+     5      7      8     18      9     0.00   0.00000   0 ;    C10-   C12-   C13-    H7
+     5      7      8     19      9     0.00   0.00000   0 ;    C10-   C12-   C13-    H8
+     6      2      3     15      9   180.00  15.16700   2 ;    C11-    C7-    C8-    H4
+     6      7      5     10      9   180.00  15.16700   2 ;    C11-   C12-   C10-   OAB
+     6      7      8      9      9     0.00   0.00000   0 ;    C11-   C12-   C13-   C14
+     6      7      8     18      9     0.00   0.00000   0 ;    C11-   C12-   C13-    H7
+     6      7      8     19      9     0.00   0.00000   0 ;    C11-   C12-   C13-    H8
+     7      5      4     16      9   180.00  15.16700   2 ;    C12-   C10-    C9-    H5
+     7      5     10     22      9   180.00   3.76560   2 ;    C12-   C10-   OAB-   H11
+     7      6      2     14      9   180.00  15.16700   2 ;    C12-   C11-    C7-    H3
+     7      8      9     20      9     0.00   0.65084   3 ;    C12-   C13-   C14-    H9
+     7      8      9     21      9     0.00   0.65084   3 ;    C12-   C13-   C14-   H10
+     8      7      5     10      9   180.00  15.16700   2 ;    C13-   C12-   C10-   OAB
+     8      7      6     17      9   180.00  15.16700   2 ;    C13-   C12-   C11-    H6
+    10      5      4     16      9   180.00  15.16700   2 ;    OAB-   C10-    C9-    H5
+    11      1      9      8      9     0.00   0.66944   3 ;      H-    C4-   C14-   C13
+    11      1      9     20      9     0.00   0.62760   3 ;      H-    C4-   C14-    H9
+    11      1      9     21      9     0.00   0.62760   3 ;      H-    C4-   C14-   H10
+    12      1      9      8      9     0.00   0.66944   3 ;     H1-    C4-   C14-   C13
+    12      1      9     20      9     0.00   0.62760   3 ;     H1-    C4-   C14-    H9
+    12      1      9     21      9     0.00   0.62760   3 ;     H1-    C4-   C14-   H10
+    13      1      9      8      9     0.00   0.66944   3 ;     H2-    C4-   C14-   C13
+    13      1      9     20      9     0.00   0.62760   3 ;     H2-    C4-   C14-    H9
+    13      1      9     21      9     0.00   0.62760   3 ;     H2-    C4-   C14-   H10
+    14      2      3     15      9   180.00  15.16700   2 ;     H3-    C7-    C8-    H4
+    14      2      6     17      9   180.00  15.16700   2 ;     H3-    C7-   C11-    H6
+    15      3      4     16      9   180.00  15.16700   2 ;     H4-    C8-    C9-    H5
+    18      8      9     20      9     0.00   0.62760   3 ;     H7-   C13-   C14-    H9
+    18      8      9     21      9     0.00   0.62760   3 ;     H7-   C13-   C14-   H10
+    19      8      9     20      9     0.00   0.62760   3 ;     H8-   C13-   C14-    H9
+    19      8      9     21      9     0.00   0.62760   3 ;     H8-   C13-   C14-   H10
+
+[ dihedrals ] ; impropers
+; treated as propers in GROMACS to use correct AMBER analytical function
+;    i      j      k      l   func   phase     kd      pn
+     2      4      3     15      4   180.00   4.60240   2 ;     C7-    C9-    C8-    H4
+     2      7      6     17      4   180.00   4.60240   2 ;     C7-   C12-   C11-    H6
+     3      5      4     16      4   180.00   4.60240   2 ;     C8-   C10-    C9-    H5
+     3      6      2     14      4   180.00   4.60240   2 ;     C8-   C11-    C7-    H3
+     4      7      5     10      4   180.00   4.60240   2 ;     C9-   C12-   C10-   OAB
+     5      6      7      8      4   180.00   4.60240   2 ;    C10-   C11-   C12-   C13
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/complex.prmtop	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,19476 @@
+%VERSION  VERSION_STAMP = V0001.000  DATE = 10/09/09  16:22:47                  
+%FLAG TITLE                                                                     
+%FORMAT(20a4)                                                                   
+                                                                                
+%FLAG POINTERS                                                                  
+%FORMAT(10I8)                                                                   
+    3941      15    1991    1991    4536    2694    8432    6711       0       0
+   21774     241    1991    2694    6711      59     119      51      42       0
+       0       0       0       0       0       0       0       0      61       0
+       0
+%FLAG ATOM_NAME                                                                 
+%FORMAT(20a4)                                                                   
+N   H1  H2  H3  CA  HA  CB  HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  
+HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG  
+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   
+O   N   H   CA  HA  CB  HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA  HA  CB  
+HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA  
+HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 NE2 HE21HE22C   O   N   H   CA  HA  CB  HB2 
+HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12
+HG13CG2 HG21HG22HG23C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG  C   O   N   H   
+CA  HA  CB  HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12
+HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13
+CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   
+CA  HA  CB  HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 
+OE2 C   O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   O   N   CD  HD2 
+HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   O   N   H   CA  HA  CB  HB  CG2 HG21HG22
+HG23CG1 HG12HG13CD1 HD11HD12HD13C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 
+HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 HD1 CE1 
+HE1 CZ  OH  HH  CE2 HE2 CD2 HD2 C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG  C   
+O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N   H   CA  HA  
+CB  HB2 HB3 CG  CD1 HD1 CE1 HE1 CZ  OH  HH  CE2 HE2 CD2 HD2 C   O   N   H   CA  
+HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  
+HA  C   O   N   H   CA  HA  CB  HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA  
+HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   
+O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   O   N   H   CA  HA  CB  
+HB2 HB3 CG  CD1 HD1 CE1 HE1 CZ  HZ  CE2 HE2 CD2 HD2 C   O   N   H   CA  HA  CB  
+HB2 HB3 OG  HG  C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   
+O   N   H   CA  HA  CB  HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG  
+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   
+H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H   CA  HA2 
+HA3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23
+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   
+O   N   H   CA  HA  CB  HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA  HA  CB  
+HB2 HB3 CG  OD1 ND2 HD21HD22C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11
+HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB1 HB2 HB3 C   O   N   H   
+CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 
+CD  HD2 HD3 NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   O   N   H   CA  HA  CB  HB2 
+HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11
+HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21
+HG22HG23C   O   N   H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 HE1 NE2 HE2 CD2 HD2 C   
+O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H   
+CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C   O   N   H   CA  
+HA  CB  HB2 HB3 CG  OD1 ND2 HD21HD22C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 
+HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C   O   N   H   CA  HA  CB  
+HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 CE  HE2 
+HE3 NZ  HZ1 HZ2 HZ3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 
+NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12
+HG13CG2 HG21HG22HG23C   O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   
+O   N   H   CA  HA2 HA3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 HD1 CE1 HE1 
+CZ  HZ  CE2 HE2 CD2 HD2 C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21
+HG22HG23C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA  HA  
+CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  
+HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11
+HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 HE1 NE2 
+HE2 CD2 HD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA  
+HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 NE2 HE21HE22C   O   N   H   CA  HA  CB  HB  
+CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   N   H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 
+HE1 NE2 HE2 CD2 HD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13
+CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 
+HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   
+N   H   CA  HA  CB  HB2 HB3 SG  HG  C   O   N   H   CA  HA  CB  HB1 HB2 HB3 C   
+O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 
+CE3 HE3 CD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21
+HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N   
+H   CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C   O   N   H   
+CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  
+HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H   CA  HA  CB  HB  
+CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C   O   N   H   CA  HA2 HA3 C   O   
+N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   
+H   CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   N   H   CA  HA  CB  
+HB2 HB3 CG  CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C   O   N   
+H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 NE  HE  CZ  NH1 HH11HH12NH2 HH21
+HH22C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG  C   O   N   H   CA  HA  CB  HB2 
+HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 
+HG3 CD  OE1 OE2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 HE1 NE2 HE2 CD2 
+HD2 C   O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   O   N   H   CA  
+HA2 HA3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 CE  HE2 HE3 
+NZ  HZ1 HZ2 HZ3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 
+HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21
+HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 HD1 CE1 HE1 CZ  HZ  CE2 HE2 
+CD2 HD2 C   O   N   H   CA  HA  CB  HB1 HB2 HB3 C   O   N   CD  HD2 HD3 CG  HG2 
+HG3 CB  HB2 HB3 CA  HA  C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 ND2 HD21HD22
+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   
+O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   
+N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   
+H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 
+HG3 CD  HD2 HD3 NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   O   N   H   CA  HA  CB  
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+H14 H15 C25 H16 H17 N26 C27 H18 H19 C28 H20 H21 C29 H22 H23 C30 H24 H25 C31 H26 
+H27 
+%FLAG CHARGE                                                                    
+%FORMAT(5E16.8)                                                                 
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+%FLAG MASS                                                                      
+%FORMAT(5E16.8)                                                                 
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+%FLAG ATOM_TYPE_INDEX                                                           
+%FORMAT(10I8)                                                                   
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+       5       5       5       6       7       1       2       3       8       3
+       8       3       5       5       5       9      10       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       6       1       6      13       1
+       2       6      14       6       7       1       2       3       8       3
+       5       5       6       7       7       6       7       1       2       3
+       8       3       5       5       3       5       5       6       7       1
+       2       2       6       7       1       2       3       8       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       6       1       6
+      13       1       2       6      14       6       7       1       2       3
+       8       3       5       5       3       5       3       5       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       3       5       5       6       7       7       6       7
+       1       2       3       8       3       8       8      11       2       6
+       7       1       2       3       8       3       5       5       5       6
+       7       1       2       3       8       3       5       5       6       6
+      14       1       2       6       6      12       6      12       6      12
+       6      12       6       6       7       1       2       3       8       3
+       5       5       3       5       3       5       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       3       5       5       6       7       7       6       7       1
+       2       3       8       3       5       3       5       5       5       3
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       3       5       3       5       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       5       5       3       8       8      11       3       8
+       8       8       6       7       1       2       3       8       3       5
+       3       5       5       5       3       5       5       3       5       5
+       5       6       7       1       2       3       8       8       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       6       6      14       1       2       6       6      12
+       6      12       6      12       6      12       6       6       7       1
+       2       3       8       3       5       5       3       5       5       3
+       8       8       1       2       6       1       2       2       1       2
+       2       6       7       1       2       3       8       3       8       8
+       9      10       6       7       1       2       3       8       3       5
+       5       3       8       8      11       3       8       8       8       6
+       7       1       2       3       8       3       5       5       3       5
+       5       6       7       7       6       7       1       2       3       8
+       3       5       5       6       1       6      13       1       2       6
+      14       6       7       1       3       8       8       3       5       5
+       3       5       5       3       8       6       7       1       2       3
+       8       8       6       7       1       2       3       8       3       5
+       5       3       5       5       3       5       5       3       4       4
+       1       2       2       2       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       3       5       3       5       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       6       6      12       6      12       6      12       6      12
+       6      12       6       7       1       2       3       8       3       5
+       5       5       6       7       1       3       8       8       3       5
+       5       3       5       5       3       8       6       7       1       2
+       3       8       3       5       5       6       7       1       2       2
+       6       7       1       2       3       8       3       5       5       3
+       5       3       5       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       6       7       7       6
+       7       1       2       3       8       3       5       5       3       5
+       5       3       8       8       1       2       6       1       2       2
+       1       2       2       6       7       1       2       3       8       3
+       5       5       6       7       1       2       2       6       7       1
+       2       3       8       3       5       5       3       5       5       6
+       7       1       2       2       6       7       1       2       3       8
+       8       6       7       1       2       3       8       3       5       5
+       3       5       5       3       5       5       3       4       4       1
+       2       2       2       6       7       1       2       3       8       3
+       8       8      11       2       6       7       1       2       3       8
+       3       5       3       5       5       5       3       5       5       5
+       6       7       1       2       3       8       3       5       5       3
+       5       5       6       7       7       6       7       1       2       3
+       8       8       6       7       1       2       3       8       3       5
+       5       3       8       8      11       3       8       8       8       6
+       7       1       2       3       8       3       5       3       5       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       5       5       3       5       5       6       7       7
+       6       7       1       2       3       8       3       5       3       5
+       5       5       3       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       5       6       6
+      12       6      12       6      12       6      12       6      12       6
+       7       1       2       3       8       3       5       5       6       7
+       7       6       7       1       2       3       8       3       5       5
+       3       8       8      11       3       8       8       8       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       5       6       7       1       2
+       3       8       3       8       3       5       5       5       9      10
+       6       7       1       2       3       8       3       8       8       9
+      10       6       7       1       2       3       8       3       8       8
+       9      10       6       7       1       2       3       8       3       5
+       5       3       5       5       3       8       8       1       2       6
+       1       2       2       1       2       2       6       7       1       2
+       3       8       3       5       5       6       6      12       6      12
+       6      12       6      12       6      12       6       7       1       2
+       3       8       3       5       5       3       5       5       3       8
+       8       1       2       6       1       2       2       1       2       2
+       6       7       1       2       3       8       3       5       5       3
+       8       8      11       3       8       8       8       6       7       1
+       2       3       8       3       5       5       3       8       8      11
+       3       8       8       8       6       7       1       2       3       8
+       3       5       5       6       7       1       2       2       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       5       6
+       7       1       2       2       6       7       1       2       3       8
+       8       6       7       1       2       3       8       3       5       5
+       3       5       5       6       7       7       6       7       1       2
+       3       8       3       5       5       3       5       5       6       7
+       7       6       7       1       2       3       8       3       5       5
+       6       6      12       6      12       6      12       6      12       6
+      12       6       7       1       2       3       8       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       8       8      11       2       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       5       3
+       5       5       3       4       4       1       2       2       2       6
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+       6       7       1       2       3       8       3       5       3       5
+       5       5       3       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       3       5       5
+       5       3       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       6       7       1       2       2
+       6       7       1       2       3       8       3       8       8       9
+      10       6       7       1       2       3       8       8       6       7
+       1       2       3       8       3       5       3       5       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       6       6      12       6      12       6       9
+      10       6      12       6      12       6       7       1       2       3
+       8       3       8       3       5       5       5       9      10       6
+       7       1       2       3       8       3       5       5       6       6
+      12       6      12       6      12       6      12       6      12       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       8       8       9      10       6
+       7       1       2       3       8       3       8       8       9      10
+       6       7       1       2       3       8       3       8       3       5
+       5       5       9      10       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       3       5       5       3       5       5       3       4
+       4       1       2       2       2       6       7       1       2       3
+       8       3       8       8       9      10       6       7       1       2
+       3       8       3       5       5       3       5       3       5       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       5       5       3       5       5       6       7       7
+       6       7       1       2       3       8       3       5       5       3
+       5       5       6       7       7       6       7       1       2       3
+       8       3       5       5       3       5       5       3       5       5
+       3       4       4       1       2       2       2       6       7       1
+       2       3       8       3       5       5       6       7       7       6
+       7       1       2       3       8       3       5       5       6       1
+       6      13       1       2       6      14       6       7       1       2
+       3       8       3       5       3       5       5       5       3       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       5       5       6       1       6      13       1       2
+       6      14       6       7       1       2       3       8       3       5
+       5       3       5       5       3       8       8       1       2       6
+       1       2       2       1       2       2       6       7       1       2
+       3       8       3       5       3       5       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       3       5       3       5       5       5       3       5       5
+       5       6       7       1       2       3       8       3       5       5
+       6       7       7       6       7       1       2       3       8       3
+       5       5       3       5       5       3       5       5       3       4
+       4       1       2       2       2       6       7       1       2       3
+       8       3       5       3       5       5       5       3       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       8       3       5       5       5       9      10       6       7
+       1       2       3       8       3       5       5       6       7       7
+       6       7       1       2       3       8       3       8       3       5
+       5       5       9      10       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       3       5       5       5       3       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       6       1       6      13       1       2       6      14       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       8       8
+      11       3       8       8       8       6       7       1       2       3
+       8       3       5       5       5       6       7       1       2       3
+       8       3       5       5       3       5       5       3       5       5
+       3       4       4       1       2       2       2       6       7       1
+       2       3       8       3       5       5       5       6       7       1
+       2       3       8       8       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       8       3       5       5       5       9      10       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       3       5       5       6       7
+       1       2       2       6       7       1       2       3       8       3
+       5       5       3       5       5       6       7       1       2       2
+       6       7       1       2       3       8       3       5       5       3
+       5       5       6       7       1       2       2       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       5       3       5       5       6       7       1       2
+       2       6       7       1       2       3       8       3       5       5
+       3       5       5       3       8       8       1       2       6       1
+       2       2       1       2       2       6       7       1       2       3
+       8       3       5       5       3       5       3       5       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       3       5       5       6       7       1       2
+       2       6       7       1       2       3       8       3       5       5
+       3       5       3       5       5       5       3       5       5       5
+       6       7       1       2       3       8       3       5       5       3
+       5       3       5       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       3       5       5       5
+       3       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       8       8       9      10       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       3       5       5       5       3       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       3       5       5       3       8       8       1       2
+       6       1       2       2       1       2       2       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       5       3       8       8      11       3       8       8
+       8       6       7       1       2       3       8       3       8       8
+       9      10       6       7       1       2       3       8       3       5
+       5       6       7       1       2       2       6       7       1       2
+       3       8       3       5       5       3       5       5       3       5
+       5       3       4       4       1       2       2       2       6       7
+       1       2       3       8       8       6       7       1       2       3
+       8       3       5       5       3       8       8      11       3       8
+       8       8       6       7       1       2       3       8       3       5
+       5       3       5       5       6       7       7       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       6       6      12       6      12       6       9      10
+       6      12       6      12       6       7       1       2       3       8
+       3       8       8       9      10       6       7       1       2       3
+       8       3       5       5       3       8       8      11       3       8
+       8       8       6       7       1       2       3       8       3       5
+       5       3       5       5       3       5       5       3       4       4
+       1       2       2       2       6       7       1       2       3       8
+       3       8       8      11       2       6       7       1       2       3
+       8       3       5       5       3       5       5       3       5       5
+       3       4       4       1       2       2       2       6       7       1
+       2       3       8       3       5       5       6       7       1       2
+       2       6       7       1       2       3       8       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       3       5       5       5       3
+       5       5       5       6       7       1       3       8       8       3
+       5       5       3       5       5       3       8       6       7       1
+       2       3       8       3       5       5       6       6      12       6
+      12       6       9      10       6      12       6      12       6       7
+       1       2       3       8       3       5       5       6       7       7
+       6       7       1       2       3       8       3       5       5       3
+       5       3       5       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       5       6
+       7       7       6       7       1       2       3       8       3       5
+       5       3       8       8      11       3       8       8       8       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       6       7       7
+       6       7       1       2       3       8       3       5       5       5
+       6       7       1       2       3       8       3       5       5       6
+       1       6      13       1       2       6      14       6       7       7
+       9      10       6       6       6      12      12       6      12       6
+      12       6       6      11       6       6      12       6       9      10
+       6      12       6      12       6       6       6       7       6       6
+       6      12      12       6      12       6      12       6      15       3
+       8       8       3       8       8       1       3       8       8       3
+       5       5       3       5       5       3       5       5       3       8
+       8
+%FLAG NUMBER_EXCLUDED_ATOMS                                                     
+%FORMAT(10I8)                                                                   
+      12       6       5       4      10       7       6       3       2       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      14       7      10       7       6       3       2
+       1       2       1       7       3      10       4      10       7       6
+       3       2       1       7       3      10       4      12       7       8
+       5       4       3       1       1       7       3      10       4      13
+       7      11       6       5       8       4       3       4       3       2
+       1       1       7       3      10       4      13       7      10       6
+       5       8       3       2       4       3       2       1       1       7
+       3      10       4      16       7      12       9       8       3       2
+       1       4       2       1       1       7       3      10       4      11
+       7       7       4       3       2       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      13       7      15       6       5      10       8       7       3       2
+       1       3       2       1       1       7       3      10       4      13
+       7      15       6       5      10       8       7       3       2       1
+       3       2       1       1       7       3      10       4      12       7
+       8       5       4       3       1       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      13       7      11       6       5       6       4       3       2       1
+       1      10       3      14      11       6       5       8       5       4
+       7       4       3       6       3      10       3      14      11       6
+       5       8       5       4       7       4       3       6       3       7
+       3      10       4      16       7      15       9       8       3       2
+       1       7       5       4       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      12       7      12       5       4      10       8       4       7
+       3       6       4       1       3       2       1       1       7       3
+      10       4      11       7       7       4       3       2       1       7
+       3      10       4      13       7      11       6       5       6       4
+       3       2       1       1       7       3      10       4      12       7
+      12       5       4      10       8       4       7       3       6       4
+       1       3       2       1       1       7       3      10       4      12
+       7       8       5       4       3       1       1      10       3      14
+      11       6       5       8       5       4       7       4       3       6
+       3       7       3      10       4      14       7      10       7       6
+       3       2       1       2       1       7       3      10       4      13
+       7      12       6       5       9       5       4       7       4       3
+       8       3       6       5       2       1       2       1       1      10
+       3      14      11       6       5       8       5       4       7       4
+       3       6       3       7       3      10       4      12       7      12
+       5       4      10       8       4       6       3       5       3       3
+       2       1       1       7       3      10       4      11       7       7
+       4       3       2       1       7       3      10       4      13       7
+      11       6       5       6       4       3       2       1       1       7
+       3      10       4      10       7       6       3       2       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      13       7      10       6       5       8
+       3       2       4       3       2       1       1       7       3      10
+       4      13       7      10       6       5       8       3       2       4
+       3       2       1       1       7       3       7       4       7       4
+       3       7       3      10       4      13       7      15       6       5
+      10       8       7       3       2       1       3       2       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      14       7      10       7       6       3       2
+       1       2       1       7       3      10       4      12       7      10
+       5       4       5       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      12       7       8       5       4       3       1       1       7       3
+      10       4      13       7      12       6       5       9       5       4
+       7       4       3       8       3       6       5       2       1       2
+       1       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      16       7      12       9       8       3       2       1       4       2
+       1       1       7       3      10       4      12       7      11       5
+       4       8       6       5       3       3       2       1       1       7
+       3      10       4      13       7      10       6       5       8       3
+       2       4       3       2       1       1       7       3      10       4
+      16       7      15       9       8       3       2       1       7       5
+       4       3       2       1       1       7       3      10       4      12
+       7      10       5       4       5       3       2       1       1       7
+       3      10       4      12       7      12       5       4      11       7
+       4       7       3       8       7       4       6       3       4       3
+       2       1       1       7       3      10       4      10       7       6
+       3       2       1       7       3      10       4      13       7      12
+       6       5      10       5       4       9       5       4       6       5
+       4       3       2       1       1       7       3      10       4      13
+       7      12       6       5       9       5       4       7       4       3
+       8       3       6       5       2       1       2       1       1       7
+       3      10       4      16       7      12       9       8       3       2
+       1       4       2       1       1      10       3      14      11       6
+       5       8       5       4       7       4       3       6       3       7
+       3       7       4       7       4       3       7       3      10       4
+      12       7      12       5       4      10       8       4       6       3
+       5       3       3       2       1       1       7       3      10       4
+      16       7      12       9       8       3       2       1       4       2
+       1       1       7       3      10       4      12       7       8       5
+       4       3       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      14       7      10
+       7       6       3       2       1       2       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      12       7      11       5       4       8       6       5       3       3
+       2       1       1       7       3      10       4      12       7       8
+       5       4       3       1       1       7       3      10       4      13
+       7      11       6       5       8       4       3       4       3       2
+       1       1       7       3      10       4      16       7      12       9
+       8       3       2       1       4       2       1       1       7       3
+      10       4      12       7      11       5       4       8       6       5
+       3       3       2       1       1       7       3      10       4      13
+       7      15       6       5      10       8       7       3       2       1
+       3       2       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      13       7      11
+       6       5       6       4       3       2       1       1       7       3
+      10       4      11       7       7       4       3       2       1       7
+       3      10       4      10       7       6       3       2       1       7
+       3      10       4      12       7      12       5       4      11       7
+       4       7       3       8       7       4       6       3       4       3
+       2       1       1       7       3      10       4      13       7      15
+       6       5      10       8       7       3       2       1       3       2
+       1       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1       7       3      10
+       4      16       7      15       9       8       3       2       1       7
+       5       4       3       2       1       1       7       3      10       4
+      13       7      15       6       5      10       8       7       3       2
+       1       3       2       1       1       7       3      10       4      13
+       7      10       6       5       8       3       2       4       3       2
+       1       1       7       3      10       4      16       7      15       9
+       8       3       2       1       7       5       4       3       2       1
+       1       7       3       7       4       7       4       3       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      16       7      12       9       8       3       2       1       4
+       2       1       1       7       3      10       4      12       7      12
+       5       4      11       7       4       7       3       8       7       4
+       6       3       4       3       2       1       1       7       3      10
+       4      13       7      12       6       5       9       5       4       7
+       4       3       8       3       6       5       2       1       2       1
+       1       7       3      10       4      11       7       7       4       3
+       2       1       7       3      10       4      13       7      10       6
+       5       8       3       2       4       3       2       1       1       7
+       3      10       4      13       7      11       6       5       6       4
+       3       2       1       1       7       3      10       4      12       7
+      11       5       4       8       6       5       3       3       2       1
+       1      10       3      14      11       6       5       8       5       4
+       7       4       3       6       3       7       3       7       4       7
+       4       3       7       3      10       4      13       7      12       6
+       5      10       5       4       9       5       4       6       5       4
+       3       2       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      13       7      15
+       6       5      10       8       7       3       2       1       3       2
+       1       1       7       3      10       4      12       7      12       5
+       4      10       8       4       6       3       5       3       3       2
+       1       1       7       3      10       4      10       7       6       3
+       2       1      10       3      14      11       6       5       8       5
+       4       7       4       3       6       3       7       3      10       4
+      12       7      10       5       4       5       3       2       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      12       7       8       5       4       3       1       1       7
+       3      10       4      13       7      12       6       5       9       5
+       4       7       4       3       8       3       6       5       2       1
+       2       1       1       7       3      10       4      12       7      10
+       5       4       5       3       2       1       1       7       3      10
+       4      13       7      11       6       5       8       4       3       4
+       3       2       1       1       7       3       7       4       7       4
+       3       7       3      10       4      13       7      12       6       5
+      10       5       4       9       5       4       6       5       4       3
+       2       1       1       7       3      10       4      11       7       7
+       4       3       2       1       7       3      10       4      16       7
+      12       9       8       3       2       1       4       2       1       1
+       7       3      10       4      13       7      11       6       5       6
+       4       3       2       1       1       7       3       7       4       7
+       4       3       7       3      10       4      13       7      10       6
+       5       8       3       2       4       3       2       1       1       7
+       3      10       4      16       7      12       9       8       3       2
+       1       4       2       1       1       7       3      10       4      13
+       7      11       6       5       6       4       3       2       1       1
+       7       3      10       4      16       7      15       9       8       3
+       2       1       7       5       4       3       2       1       1       7
+       3      10       4      12       7      12       5       4      10       8
+       4       6       3       5       3       3       2       1       1       7
+       3      10       4      12       7       8       5       4       3       1
+       1       7       3      10       4      13       7      10       6       5
+       8       3       2       4       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      14       7      10       7       6       3       2       1       2       1
+       7       3      10       4      11       7       7       4       3       2
+       1       7       3      10       4      11       7       7       4       3
+       2       1       7       3      10       4      13       7      12       6
+       5       9       5       4       7       4       3       8       3       6
+       5       2       1       2       1       1       7       3      10       4
+      12       7      12       5       4      10       8       4       6       3
+       5       3       3       2       1       1       7       3      10       4
+      13       7      12       6       5       9       5       4       7       4
+       3       8       3       6       5       2       1       2       1       1
+       7       3      10       4      13       7      10       6       5       8
+       3       2       4       3       2       1       1       7       3      10
+       4      13       7      10       6       5       8       3       2       4
+       3       2       1       1       7       3      10       4      12       7
+      10       5       4       5       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      11       6       5       8       4       3       4
+       3       2       1       1       7       3       7       4       7       4
+       3       7       3      10       4      13       7      11       6       5
+       6       4       3       2       1       1       7       3      10       4
+      13       7      11       6       5       6       4       3       2       1
+       1       7       3      10       4      12       7      12       5       4
+      10       8       4       6       3       5       3       3       2       1
+       1       7       3      10       4      16       7      12       9       8
+       3       2       1       4       2       1       1       7       3      10
+       4      11       7       7       4       3       2       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      12       6       5      10       5       4       9
+       5       4       6       5       4       3       2       1       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      16       7      15       9       8       3
+       2       1       7       5       4       3       2       1       1       7
+       3      10       4      16       7      15       9       8       3       2
+       1       7       5       4       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      12       7      10       5       4       5       3       2       1       1
+       7       3      10       4      11       7       7       4       3       2
+       1       7       3       7       4       7       4       3       7       3
+      10       4      16       7      12       9       8       3       2       1
+       4       2       1       1       7       3      10       4      12       7
+      12       5       4      10       8       4       7       3       6       4
+       1       3       2       1       1       7       3      10       4      14
+       7      10       7       6       3       2       1       2       1       7
+       3      10       4      12       7      12       5       4      10       8
+       4       6       3       5       3       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      11       7       7       4       3       2       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      14       7      10       7       6       3
+       2       1       2       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      13       7      12
+       6       5      10       5       4       9       5       4       6       5
+       4       3       2       1       1       7       3      10       4      11
+       7       7       4       3       2       1       7       3      10       4
+      13       7      15       6       5      10       8       7       3       2
+       1       3       2       1       1       7       3      10       4      13
+       7      11       6       5       6       4       3       2       1       1
+       7       3      10       4      13       7      11       6       5       6
+       4       3       2       1       1       7       3      10       4      13
+       7      12       6       5      10       5       4       9       5       4
+       6       5       4       3       2       1       1       7       3      10
+       4      12       7       8       5       4       3       1       1       7
+       3      10       4      12       7      11       5       4       8       6
+       5       3       3       2       1       1       7       3      10       4
+      16       7      15       9       8       3       2       1       7       5
+       4       3       2       1       1       7       3      10       4      12
+       7      11       5       4       8       6       5       3       3       2
+       1       1       7       3      10       4      13       7      12       6
+       5       9       5       4       7       4       3       8       3       6
+       5       2       1       2       1       1       7       3      10       4
+      16       7      12       9       8       3       2       1       4       2
+       1       1       7       3      10       4      13       7      15       6
+       5      10       8       7       3       2       1       3       2       1
+       1       7       3      10       4      12       7       8       5       4
+       3       1       1       7       3      10       4      13       7      12
+       6       5      10       5       4       9       5       4       6       5
+       4       3       2       1       1       7       3      10       4      16
+       7      15       9       8       3       2       1       7       5       4
+       3       2       1       1       7       3      10       4      14       7
+      10       7       6       3       2       1       2       1       7       3
+      10       4      12       7       8       5       4       3       1       1
+       7       3      10       4      14       7      10       7       6       3
+       2       1       2       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      16       7      15
+       9       8       3       2       1       7       5       4       3       2
+       1       1       7       3      10       4      12       7      11       5
+       4       8       6       5       3       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      13       7      10       6       5       8       3       2
+       4       3       2       1       1       7       3      10       4      10
+       7       6       3       2       1       7       3      10       4      13
+       7      12       6       5      10       5       4       9       5       4
+       6       5       4       3       2       1       1       7       3      10
+       4      10       7       6       3       2       1       7       3       7
+       4       7       4       3       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      14       7      10
+       7       6       3       2       1       2       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      13       7      11       6       5       8       4       3       4       3
+       2       1       1       7       3      10       4      13       7      11
+       6       5       8       4       3       4       3       2       1       1
+       7       3      10       4      13       7      11       6       5       8
+       4       3       4       3       2       1       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      13       7
+      11       6       5       8       4       3       4       3       2       1
+       1       7       3      10       4      13       7      12       6       5
+       9       5       4       7       4       3       8       3       6       5
+       2       1       2       1       1       7       3      10       4      13
+       7      15       6       5      10       8       7       3       2       1
+       3       2       1       1       7       3      10       4      10       7
+       6       3       2       1       7       3      10       4      13       7
+      11       6       5       8       4       3       4       3       2       1
+       1       7       3      10       4      13       7      15       6       5
+      10       8       7       3       2       1       3       2       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      16       7      15       9       8       3       2       1
+       7       5       4       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      11       7       7       4       3       2       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      16       7
+      15       9       8       3       2       1       7       5       4       3
+       2       1       1       7       3      10       4      13       7      12
+       6       5       9       5       4       7       4       3       8       3
+       6       5       2       1       2       1       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      13       7
+      10       6       5       8       3       2       4       3       2       1
+       1       7       3      10       4      11       7       7       4       3
+       2       1       7       3      10       4      12       7      10       5
+       4       5       3       2       1       1       7       3      10       4
+      13       7      12       6       5      10       5       4       9       5
+       4       6       5       4       3       2       1       1       7       3
+       7       4       7       4       3       7       3      10       4      13
+       7      10       6       5       8       3       2       4       3       2
+       1       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      12       7      12
+       5       4      10       8       4       7       3       6       4       1
+       3       2       1       1       7       3      10       4      11       7
+       7       4       3       2       1       7       3      10       4      13
+       7      10       6       5       8       3       2       4       3       2
+       1       1       7       3      10       4      13       7      12       6
+       5      10       5       4       9       5       4       6       5       4
+       3       2       1       1       7       3      10       4      11       7
+       7       4       3       2       1       7       3      10       4      13
+       7      12       6       5      10       5       4       9       5       4
+       6       5       4       3       2       1       1       7       3      10
+       4      12       7      10       5       4       5       3       2       1
+       1       7       3      10       4      16       7      12       9       8
+       3       2       1       4       2       1       1       7       3      10
+       4      16       7      12       9       8       3       2       1       4
+       2       1       1      10       3      14      11       6       5       8
+       5       4       7       4       3       6       3       7       3      10
+       4      12       7      12       5       4      10       8       4       7
+       3       6       4       1       3       2       1       1       7       3
+      10       4      12       7       8       5       4       3       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      11       6       5       6       4       3       2
+       1       1       7       3      10       4      13       7      10       6
+       5       8       3       2       4       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      12       7       8       5       4       3       1       1
+       7       3      10       4      10       7       6       3       2       1
+       7       3      10       4      10       7      11       5       4       8
+       6       5       3       3       2       1       1       2       1       1
+       8       3       9       8       9       4       2       5       3       5
+       2       6       9       8      10       9       4       7       4       1
+       5       3       4       2       4       5       8       3       9       8
+       8       4       2       5       3       4       2       5       7       8
+       5       4      11       4       3      13      12       6       5       9
+       5       4       8       5       4       5       4       3       2       1
+       1
+%FLAG NONBONDED_PARM_INDEX                                                      
+%FORMAT(10I8)                                                                   
+       1       2       4       7      11      16      22      29      37      46
+      56      67      79      92     106       2       3       5       8      12
+      17      23      30      38      47      57      68      80      93     107
+       4       5       6       9      13      18      24      31      39      48
+      58      69      81      94     108       7       8       9      10      14
+      19      25      32      40      49      59      70      82      95     109
+      11      12      13      14      15      20      26      33      41      50
+      60      71      83      96     110      16      17      18      19      20
+      21      27      34      42      51      61      72      84      97     111
+      22      23      24      25      26      27      28      35      43      52
+      62      73      85      98     112      29      30      31      32      33
+      34      35      36      44      53      63      74      86      99     113
+      37      38      39      40      41      42      43      44      45      54
+      64      75      87     100     114      46      47      48      49      50
+      51      52      53      54      55      65      76      88     101     115
+      56      57      58      59      60      61      62      63      64      65
+      66      77      89     102     116      67      68      69      70      71
+      72      73      74      75      76      77      78      90     103     117
+      79      80      81      82      83      84      85      86      87      88
+      89      90      91     104     118      92      93      94      95      96
+      97      98      99     100     101     102     103     104     105     119
+     106     107     108     109     110     111     112     113     114     115
+     116     117     118     119     120
+%FLAG RESIDUE_LABEL                                                             
+%FORMAT(20a4)                                                                   
+ALA LEU SER LEU THR ALA ASP GLN MET VAL SER ALA LEU LEU ASP ALA GLU PRO PRO ILE 
+LEU TYR SER GLU TYR ASP PRO THR ARG PRO PHE SER GLU ALA SER MET MET GLY LEU LEU 
+THR ASN LEU ALA ASP ARG GLU LEU VAL HIE MET ILE ASN TRP ALA LYS ARG VAL PRO GLY 
+PHE VAL ASP LEU THR LEU HIE ASP GLN VAL HIE LEU LEU GLU CYS ALA TRP LEU GLU ILE 
+LEU MET ILE GLY LEU VAL TRP ARG SER MET GLU HIE PRO GLY LYS LEU LEU PHE ALA PRO 
+ASN LEU LEU LEU ASP ARG ASN GLN GLY LYS CYS VAL GLU GLY MET VAL GLU ILE PHE ASP 
+MET LEU LEU ALA THR SER SER ARG PHE ARG MET MET ASN LEU GLN GLY GLU GLU PHE VAL 
+CYS LEU LYS SER ILE ILE LEU LEU ASN SER GLY VAL TYR THR PHE LEU SER SER THR LEU 
+LYS SER LEU GLU GLU LYS ASP HIE ILE HIE ARG VAL LEU ASP LYS ILE THR ASP THR LEU 
+ILE HIE LEU MET ALA LYS ALA GLY LEU THR LEU GLN GLN GLN HIE GLN ARG LEU ALA GLN 
+LEU LEU LEU ILE LEU SER HIE ILE ARG HIE MET SER ASN LYS GLY MET GLU HIE LEU TYR 
+SER MET LYS CYS LYS ASN VAL VAL PRO TYR ASP LEU LEU LEU GLU MET LEU ASP ALA HIE 
+RAL 
+%FLAG RESIDUE_POINTER                                                           
+%FORMAT(10I8)                                                                   
+       1      13      32      43      62      76      86      98     115     132
+     148     159     169     188     207     219     229     244     258     272
+     291     310     331     342     357     378     390     404     418     442
+     456     476     487     502     512     523     540     557     564     583
+     602     616     630     649     659     671     695     710     729     745
+     762     779     798     812     836     846     868     892     908     922
+     929     949     965     977     996    1010    1029    1046    1058    1075
+    1091    1108    1127    1146    1161    1172    1182    1206    1225    1240
+    1259    1278    1295    1314    1321    1340    1356    1380    1404    1415
+    1432    1447    1464    1478    1485    1507    1526    1545    1565    1575
+    1589    1603    1622    1641    1660    1672    1696    1710    1727    1734
+    1756    1767    1783    1798    1805    1822    1838    1853    1872    1892
+    1904    1921    1940    1959    1969    1983    1994    2005    2029    2049
+    2073    2090    2107    2121    2140    2157    2164    2179    2194    2214
+    2230    2241    2260    2282    2293    2312    2331    2350    2369    2383
+    2394    2401    2417    2438    2452    2472    2491    2502    2513    2527
+    2546    2568    2579    2598    2613    2628    2650    2662    2679    2698
+    2715    2739    2755    2774    2786    2808    2827    2841    2853    2867
+    2886    2905    2922    2941    2958    2968    2990    3000    3007    3026
+    3040    3059    3076    3093    3110    3127    3144    3168    3187    3197
+    3214    3233    3252    3271    3290    3309    3320    3337    3356    3380
+    3397    3414    3425    3439    3461    3468    3485    3500    3517    3536
+    3557    3568    3585    3607    3618    3640    3654    3670    3686    3700
+    3721    3733    3752    3771    3790    3805    3822    3841    3853    3863
+    3881
+%FLAG BOND_FORCE_CONSTANT                                                       
+%FORMAT(5E16.8)                                                                 
+  5.70000000E+02  4.90000000E+02  3.40000000E+02  3.40000000E+02  3.10000000E+02
+  3.17000000E+02  4.34000000E+02  3.67000000E+02  3.40000000E+02  4.34000000E+02
+  3.37000000E+02  5.53000000E+02  3.20000000E+02  6.56000000E+02  2.27000000E+02
+  3.67000000E+02  4.69000000E+02  4.50000000E+02  4.69000000E+02  3.17000000E+02
+  4.34000000E+02  4.81000000E+02  3.37000000E+02  3.67000000E+02  4.34000000E+02
+  4.27000000E+02  3.67000000E+02  4.77000000E+02  4.88000000E+02  4.10000000E+02
+  5.18000000E+02  3.17000000E+02  4.69000000E+02  4.69000000E+02  4.47000000E+02
+  4.28000000E+02  5.46000000E+02  3.88000000E+02  3.17000000E+02  2.74000000E+02
+  2.37000000E+02  3.35900000E+02  3.37300000E+02  3.03100000E+02  3.20600000E+02
+  3.01500000E+02  3.72400000E+02  3.44300000E+02  4.78400000E+02  6.48000000E+02
+  3.49700000E+02  3.77400000E+02  4.11700000E+02  3.69600000E+02  3.86100000E+02
+  2.56600000E+02  2.79300000E+02  5.04000000E+02  4.11700000E+02
+%FLAG BOND_EQUIL_VALUE                                                          
+%FORMAT(5E16.8)                                                                 
+  1.22900000E+00  1.33500000E+00  1.09000000E+00  1.09000000E+00  1.52600000E+00
+  1.52200000E+00  1.01000000E+00  1.47100000E+00  1.09000000E+00  1.01000000E+00
+  1.44900000E+00  9.60000000E-01  1.41000000E+00  1.25000000E+00  1.81000000E+00
+  1.08000000E+00  1.40000000E+00  1.36400000E+00  1.40900000E+00  1.51000000E+00
+  1.01000000E+00  1.34000000E+00  1.46300000E+00  1.08000000E+00  1.01000000E+00
+  1.38100000E+00  1.08000000E+00  1.34300000E+00  1.33500000E+00  1.39400000E+00
+  1.37100000E+00  1.50400000E+00  1.40400000E+00  1.40000000E+00  1.41900000E+00
+  1.38000000E+00  1.35200000E+00  1.45900000E+00  1.49500000E+00  1.33600000E+00
+  1.81000000E+00  1.09300000E+00  1.09200000E+00  1.53500000E+00  1.47000000E+00
+  1.43900000E+00  1.37300000E+00  1.08700000E+00  1.38700000E+00  1.21400000E+00
+  1.48700000E+00  1.46200000E+00  1.43400000E+00  9.74000000E-01  1.36200000E+00
+  1.77000000E+00  1.73700000E+00  1.37100000E+00  1.43400000E+00
+%FLAG ANGLE_FORCE_CONSTANT                                                      
+%FORMAT(5E16.8)                                                                 
+  8.00000000E+01  5.00000000E+01  5.00000000E+01  3.50000000E+01  6.30000000E+01
+  5.00000000E+01  5.00000000E+01  5.00000000E+01  8.00000000E+01  7.00000000E+01
+  5.00000000E+01  3.50000000E+01  5.00000000E+01  8.00000000E+01  8.00000000E+01
+  4.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
+  8.00000000E+01  6.30000000E+01  5.00000000E+01  3.50000000E+01  5.50000000E+01
+  5.00000000E+01  8.00000000E+01  5.00000000E+01  7.00000000E+01  3.50000000E+01
+  5.00000000E+01  6.20000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
+  7.00000000E+01  5.00000000E+01  5.00000000E+01  6.30000000E+01  6.30000000E+01
+  6.30000000E+01  5.00000000E+01  7.00000000E+01  6.30000000E+01  3.50000000E+01
+  7.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
+  8.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
+  7.00000000E+01  7.00000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01
+  7.00000000E+01  5.00000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01
+  6.30000000E+01  5.00000000E+01  6.30000000E+01  6.30000000E+01  5.00000000E+01
+  6.30000000E+01  6.30000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01
+  6.30000000E+01  7.00000000E+01  5.00000000E+01  7.00000000E+01  6.30000000E+01
+  6.30000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01  6.30000000E+01
+  3.50000000E+01  5.00000000E+01  4.30000000E+01  5.00000000E+01  3.92000000E+01
+  4.64000000E+01  3.94000000E+01  4.64000000E+01  6.32000000E+01  6.40000000E+01
+  4.94000000E+01  6.62000000E+01  5.08000000E+01  6.78000000E+01  6.24000000E+01
+  4.85000000E+01  6.98000000E+01  6.72000000E+01  6.87000000E+01  6.46000000E+01
+  6.89000000E+01  6.48000000E+01  6.36000000E+01  6.60000000E+01  6.98000000E+01
+  4.89000000E+01  6.36000000E+01  6.20000000E+01  6.39000000E+01  6.82000000E+01
+  6.57000000E+01  6.49000000E+01  6.82000000E+01  6.60000000E+01
+%FLAG ANGLE_EQUIL_VALUE                                                         
+%FORMAT(5E16.8)                                                                 
+  2.14501057E+00  2.09439600E+00  2.12755727E+00  1.91113635E+00  1.93906163E+00
+  1.91113635E+00  1.91113635E+00  1.91113635E+00  2.10137732E+00  2.03505478E+00
+  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.94080696E+00  1.94080696E+00
+  1.91113635E+00  1.91113635E+00  1.91113635E+00  2.06018753E+00  1.91113635E+00
+  1.91462701E+00  1.92160833E+00  1.91113635E+00  1.91113635E+00  1.89368305E+00
+  1.91113635E+00  2.19911580E+00  1.91113635E+00  2.04203610E+00  2.09439600E+00
+  1.91113635E+00  1.72613137E+00  2.00189351E+00  2.05948940E+00  2.09439600E+00
+  2.09439600E+00  1.97222290E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00
+  2.09439600E+00  1.91113635E+00  2.09439600E+00  1.98967620E+00  2.09439600E+00
+  2.09439600E+00  2.09439600E+00  1.91113635E+00  2.06647072E+00  2.15024656E+00
+  1.94080696E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00
+  2.09439600E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00  2.04203610E+00
+  2.09439600E+00  2.09439600E+00  1.91113635E+00  2.09439600E+00  2.09439600E+00
+  1.97396823E+00  2.09439600E+00  2.09439600E+00  2.14151991E+00  2.09439600E+00
+  2.09439600E+00  2.02807346E+00  2.14850123E+00  2.31779824E+00  1.82212452E+00
+  1.85703112E+00  1.94778828E+00  2.09439600E+00  1.89717371E+00  1.89891904E+00
+  2.35445017E+00  1.91113635E+00  2.18166250E+00  2.24449438E+00  2.01760148E+00
+  1.91113635E+00  1.91113635E+00  1.67551680E+00  1.89542838E+00  1.91200902E+00
+  1.92073567E+00  1.89106506E+00  1.92108473E+00  1.93085858E+00  1.93557097E+00
+  1.91846674E+00  1.92649525E+00  1.89926811E+00  1.89228679E+00  2.05250808E+00
+  2.09457053E+00  2.08043336E+00  2.09387240E+00  2.15443535E+00  2.09683946E+00
+  2.19405434E+00  1.99124700E+00  2.14588324E+00  2.09614133E+00  2.09334880E+00
+  1.91061275E+00  2.06245646E+00  2.09317427E+00  1.69262103E+00  1.98112408E+00
+  2.09299974E+00  1.93888710E+00  1.98112408E+00  2.09614133E+00
+%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
+%FORMAT(5E16.8)                                                                 
+  2.00000000E+00  2.50000000E+00  0.00000000E+00  2.00000000E+00  4.00000000E-01
+  0.00000000E+00  0.00000000E+00  2.70000000E-01  4.20000000E-01  1.55555556E-01
+  2.00000000E-01  2.00000000E-01  1.60000000E-01  1.50000000E-01  8.00000000E-01
+  8.00000000E-02  2.00000000E-01  2.50000000E-01  1.80000000E-01  4.50000000E-01
+  1.58000000E+00  5.50000000E-01  1.66666667E-01  2.50000000E-01  0.00000000E+00
+  3.33333333E-01  3.62500000E+00  2.30000000E+00  2.40000000E+00  1.50000000E+00
+  2.32500000E+00  5.37500000E+00  5.00000000E+00  3.00000000E+00  3.50000000E+00
+  1.52500000E+00  6.52500000E+00  1.67500000E+00  2.50000000E-01  4.80000000E-01
+  3.00000000E-01  3.83333333E-01  9.00000000E-01  2.87500000E+00  2.55000000E+00
+  1.10000000E+00  4.00000000E+00  4.00000000E-01  1.05000000E+01  1.10000000E+00
+  1.00000000E+00
+%FLAG DIHEDRAL_PERIODICITY                                                      
+%FORMAT(5E16.8)                                                                 
+  1.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  3.00000000E+00
+  4.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00
+  1.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00  1.00000000E+00
+  3.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  1.00000000E+00
+  2.00000000E+00  3.00000000E+00  3.00000000E+00  1.00000000E+00  3.00000000E+00
+  3.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  3.00000000E+00  2.00000000E+00
+  3.00000000E+00  3.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00
+%FLAG DIHEDRAL_PHASE                                                            
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  3.14159400E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00  3.14159400E+00
+  3.14159400E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
+  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
+  3.14159400E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00  3.14159400E+00
+  0.00000000E+00  0.00000000E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
+  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
+  3.14159400E+00
+%FLAG SOLTY                                                                     
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00
+%FLAG LENNARD_JONES_ACOEF                                                       
+%FORMAT(5E16.8)                                                                 
+  9.44293233E+05  2.12601181E+03  1.39982777E-01  9.95480466E+05  2.56678134E+03
+  1.04308023E+06  2.01791425E+04  9.14716912E+00  2.27401052E+04  2.01823541E+02
+  8.96776989E+04  1.07193646E+02  9.71708117E+04  1.41077189E+03  7.51607703E+03
+  8.82619071E+05  2.27577561E+03  9.24822270E+05  2.01619733E+04  8.61541883E+04
+  8.19971662E+05  6.06829342E+05  1.02595236E+03  6.47841731E+05  1.12780457E+04
+  5.44261042E+04  5.74393458E+05  3.79876399E+05  6.20665997E+04  5.94667300E+01
+  6.78771368E+04  8.79040886E+02  4.98586848E+03  6.01816484E+04  3.69471530E+04
+  3.25969625E+03  7.44975864E+05  1.40467023E+03  7.91544157E+05  1.45985502E+04
+  6.82786631E+04  7.01803794E+05  4.71003287E+05  4.66922514E+04  5.81803229E+05
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  2.01562190E+06  5.97860700E+03  2.09861767E+06  4.93469320E+04  2.02461849E+05
+  1.86068943E+06  1.32911052E+06  1.42791446E+05  1.61587928E+06  0.00000000E+00
+  4.19430400E+06  7.91627154E+04  8.90987508E+01  8.59947003E+04  1.21014911E+03
+  6.55825601E+03  7.62451550E+04  4.77908183E+04  4.33325458E+03  6.00750218E+04
+  0.00000000E+00  1.79647996E+05  5.71629601E+03  5.46147253E+04  4.90239937E+01
+  5.98885646E+04  7.50063100E+02  4.33325458E+03  5.30987710E+04  3.23283631E+04
+  2.82099197E+03  4.09427581E+04  0.00000000E+00  1.26338489E+05  3.76169105E+03
+  2.43828624E+03  6.58473870E+04  6.63368273E+01  7.18621074E+04  9.55000044E+02
+  5.34045360E+03  6.37148278E+04  3.93690817E+04  3.50301067E+03  4.96707306E+04
+  0.00000000E+00  1.50848032E+05  4.64559155E+03  3.03448006E+03  3.76169105E+03
+  5.89818288E+05  1.03954408E+03  6.28541240E+05  1.11851919E+04  5.33379252E+04
+  5.57281136E+05  3.70622491E+05  3.63097246E+04  4.58874091E+05  0.00000000E+00
+  1.28707992E+06  4.68711055E+04  3.17965283E+04  3.86654993E+04  3.61397723E+05
+%FLAG LENNARD_JONES_BCOEF                                                       
+%FORMAT(5E16.8)                                                                 
+  8.01323529E+02  2.09604198E+01  9.37598976E-02  7.36907417E+02  2.06278363E+01
+  6.75612247E+02  6.45756063E+01  7.57919667E-01  6.13981767E+01  3.56012899E+00
+  1.36131731E+02  2.59456373E+00  1.26919150E+02  9.41257003E+00  2.17257828E+01
+  6.53361429E+02  1.82891803E+01  5.99015525E+02  5.44372326E+01  1.12529845E+02
+  5.31102864E+02  6.77220874E+02  1.53505284E+01  6.26720080E+02  5.08951803E+01
+  1.11805549E+02  5.55666448E+02  5.64885984E+02  1.13252061E+02  1.93248820E+00
+  1.06076943E+02  7.42992380E+00  1.76949863E+01  9.40505980E+01  9.21192136E+01
+  1.43076527E+01  7.50714425E+02  1.79702257E+01  6.93079947E+02  5.79323581E+01
+  1.25287818E+02  6.14502845E+02  6.29300710E+02  1.03606917E+02  6.99746810E+02
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+%FLAG BONDS_INC_HYDROGEN                                                        
+%FORMAT(10I8)                                                                   
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+%FLAG BONDS_WITHOUT_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
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+   11412   11418      11   11514   11517       1   11514   11520       2   11484
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+   11541       6   11526   11532       5   11526   11550       6   11520   11526
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+   11562   11580       6   11556   11562      11   11631   11634      14   11631
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+   11592   11598       5   11592   11631       6   11586   11592      11   11805
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+   11757   11766      44   11754   11757      46   11751   11754      47   11745
+   11751      49   11739   11745      49   11730   11751      49   11727   11730
+      49   11724   11727      49   11724   11739      49   11718   11721      50
+   11718   11724      51   11715   11718      52   11712   11715      53   11706
+   11712      49   11700   11706      49   11691   11694      55   11691   11700
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+   11679   11682      56   11676   11679      57   11676   11715      58   11673
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+      49   11649   11652      49   11646   11649      49   11646   11661      49
+   11640   11646      55
+%FLAG ANGLES_INC_HYDROGEN                                                       
+%FORMAT(10I8)                                                                   
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+      15      12      30       7      12      18      21       8      12      18
+      24       8      12      18      27       8       9       0      12      11
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+     879     876     882      17     879     876     921      18     876     882
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+     936     933     984      18     933     939     942       8     933     939
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+     999     996    1002      17     999     996    1017      18     996    1002
+    1005      17     996    1002    1008      17     993     990     996      19
+     990     996     999      20    1062    1068    1071       2    1050    1044
+    1053      28    1047    1044    1050       4    1047    1044    1053      28
+    1041    1035    1044       8    1038    1035    1041       4    1038    1035
+    1044       8    1035    1044    1047       8    1035    1044    1050       8
+    1032    1029    1035      17    1032    1029    1062      18    1029    1035
+    1038       8    1029    1035    1041       8    1026    1023    1029      19
+    1023    1029    1032      20    1125    1131    1134       2    1116    1113
+    1119      35    1113    1119    1122      35    1104    1107    1110      37
+    1104    1113    1116      38    1101    1098    1104      38    1095    1092
+    1098      35    1092    1098    1101      35    1089    1092    1095      35
+    1089    1119    1122      35    1086    1080    1089      42    1083    1080
+    1086       4    1083    1080    1089      42    1077    1074    1080      17
+    1077    1074    1125      18    1074    1080    1083       8    1074    1080
+    1086       8    1071    1068    1074      19    1068    1074    1077      20
+    1149    1143    1152      28    1146    1143    1149       4    1146    1143
+    1152      28    1140    1137    1143      17    1140    1137    1161      18
+    1137    1143    1146       8    1137    1143    1149       8    1134    1131
+    1137      19    1131    1137    1140      20    1203    1209    1212       2
+    1200    1197    1203      18    1194    1188    1197       8    1191    1188
+    1194       4    1191    1188    1197       8    1188    1197    1200      17
+    1185    1179    1188       8    1182    1179    1185       4    1182    1179
+    1188       8    1179    1188    1191       8    1179    1188    1194       8
+    1176    1170    1179      17    1173    1170    1176      24    1173    1170
+    1179      17    1170    1179    1182       8    1170    1179    1185       8
+    1167    1170    1173      20    1167    1170    1176      20    1167    1197
+    1200      20    1245    1251    1254       2    1233    1227    1236       4
+    1230    1227    1233       4    1230    1227    1236       4    1224    1221
+    1227      17    1224    1221    1239      23    1221    1227    1230       8
+    1221    1227    1233       8    1221    1227    1236       8    1221    1239
+    1242      25    1218    1215    1221      17    1218    1215    1245      18
+    1215    1221    1224      17    1212    1209    1215      19    1209    1215
+    1218      20    1311    1308    1314      45    1302    1299    1305      45
+    1296    1299    1302      47    1296    1299    1305      47    1296    1308
+    1311      47    1296    1308    1314      47    1293    1290    1296      47
+    1287    1281    1290      48    1284    1281    1287      24    1284    1281
+    1290      48    1281    1290    1293      49    1278    1272    1281       8
+    1275    1272    1278       4    1275    1272    1281       8    1272    1281
+    1284      17    1272    1281    1287      17    1269    1263    1272       8
+    1266    1263    1269       4    1266    1263    1272       8    1263    1272
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+%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
+%FORMAT(10I8)                                                                   
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