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changeset 0:52e64e8cf203 draft

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"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(-) [+]
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--- /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 
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+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N   H   CA  
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+H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   
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+HB2 HB3 CG  CD1 HD1 CE1 HE1 CZ  OH  HH  CE2 HE2 CD2 HD2 C   O   N   H   CA  HA  
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+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  OD1 ND2 HD21HD22C   O   N   H   CA  HA  CB  HB  CG1 
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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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+       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       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
+       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
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+       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
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+       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
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+       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
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+%FLAG BONDS_INC_HYDROGEN                                                        
+%FORMAT(10I8)                                                                   
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+%FLAG BONDS_WITHOUT_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
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+    9717    9723       5    9717    9735       5    9708    9717       5    9702
+    9708       5    9702    9747       6    9696    9702      11    9804    9807
+       1    9804    9810       2    9774    9780       5    9774    9792       5
+    9765    9774       5    9759    9765       5    9759    9804       6    9753
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+    9816    9861       6    9810    9816      11    9918    9921       1    9918
+    9924       2    9888    9894       5    9888    9906       5    9879    9888
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+    9951    9954       1    9951    9957       2    9936    9945      13    9930
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+    9981    9984      29    9978    9981      30    9978    9996      31    9969
+    9978      32    9963    9969       5    9963   10002       6    9957    9963
+      11   10059   10062       1   10059   10065       2   10038   10047       5
+   10020   10026       5   10020   10038       5   10014   10020       5   10014
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+   10095   10104      23   10086   10095       5   10077   10086       5   10071
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+   10599   10602       1   10599   10605       2   10569   10575       5   10569
+   10587       5   10560   10569       5   10554   10560       5   10554   10599
+       6   10548   10554      11   10662   10665       1   10662   10668       2
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+   10605   10611      11   10695   10698       1   10695   10701       2   10680
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+      11   10746   10749       1   10746   10752       2   10731   10734      15
+   10722   10731      15   10713   10722       5   10707   10713       5   10707
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+   10764   10773       5   10758   10764       5   10758   10812       6   10752
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+   10938       6   10923   10929       5   10923   10953       6   10917   10923
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+       6   11166   11172       5   11166   11190       6   11160   11166      11
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+   11235       5   11208   11217       5   11202   11208       5   11202   11247
+       6   11196   11202      11   11304   11307       1   11304   11310       2
+   11274   11280       5   11274   11292       5   11265   11274       5   11259
+   11265       5   11259   11304       6   11253   11259      11   11361   11364
+       1   11361   11367       2   11331   11337       5   11331   11349       5
+   11322   11331       5   11316   11322       5   11316   11361       6   11310
+   11316      11   11406   11409       1   11406   11412       2   11397   11400
+      14   11397   11403      14   11388   11397       6   11379   11388       5
+   11373   11379       5   11373   11406       6   11367   11373      11   11457
+   11460       1   11457   11463       2   11442   11445      15   11433   11442
+      15   11424   11433       5   11418   11424       5   11418   11457       6
+   11412   11418      11   11514   11517       1   11514   11520       2   11484
+   11490       5   11484   11502       5   11475   11484       5   11469   11475
+       5   11469   11514       6   11463   11469      11   11550   11553       1
+   11550   11556       2   11541   11544      14   11541   11547      14   11532
+   11541       6   11526   11532       5   11526   11550       6   11520   11526
+      11   11580   11583       1   11580   11586       2   11562   11568       5
+   11562   11580       6   11556   11562      11   11631   11634      14   11631
+   11637      14   11619   11625      26   11613   11619      28   11610   11613
+      29   11607   11610      30   11607   11625      31   11598   11607      32
+   11592   11598       5   11592   11631       6   11586   11592      11   11805
+   11814      44   11796   11805      44   11787   11796      44   11778   11787
+      44   11775   11778      45   11775   11814      45   11766   11775      45
+   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
+      49   11685   11691      49   11682   11685      49   11682   11712      49
+   11679   11682      56   11676   11679      57   11676   11715      58   11673
+   11676      59   11667   11673      49   11661   11667      49   11652   11673
+      49   11649   11652      49   11646   11649      49   11646   11661      49
+   11640   11646      55
+%FLAG ANGLES_INC_HYDROGEN                                                       
+%FORMAT(10I8)                                                                   
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+      24       4      21      18      27       4      15      12      18       6
+      15      12      30       7      12      18      21       8      12      18
+      24       8      12      18      27       8       9       0      12      11
+       6       0       9      12       6       0      12      11       3       0
+       6      12       3       0       9      12       3       0      12      11
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+      72       8      57      75      78       8      57      75      81       8
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+      54       4      51      48      57       8      48      57      60       8
+      45      42      48      17      45      42      87      18      42      48
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+     105     114     117      25     102      99     105      17     102      99
+     120      18      99     105     108      17      99     105     111      17
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+     150     147     165       8     147     153     156       8     147     153
+     159       8     147     153     162       8     147     165     168       8
+     147     165     171       8     147     165     174       8     144     138
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+     186     183     189      19     183     189     192      20     249     255
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+     426     423     432       4     417     411     420       4     414     411
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+     405     423     429       8     405     423     432       8     402     399
+     405      17     402     399     435      18     399     405     408       8
+     396     393     399      19     393     399     402      20     468     474
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+     447     453     459      17     444     441     447      19     441     447
+     450      20     498     504     507       2     492     486     495       4
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+     480     486     492       8     480     486     495       8     477     474
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+     534     531     540       4     528     525     531       8     528     525
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+     519     516     522       4     519     516     525       8     516     525
+     528       8     513     510     516      17     513     510     555      18
+     510     516     519       8     510     516     522       8     507     504
+     510      19     504     510     513      20     612     618     621       2
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+     591     588     597       4     585     582     588       8     585     582
+     600       8     582     588     591       8     582     588     594       8
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+     606       8     582     600     609       8     579     573     582       8
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+     567     573     576       8     567     573     579       8     564     561
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+     675       8     657     654     660      19     654     660     663      20
+     711     705     714      28     708     705     711       4     708     705
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+     711       8     693     690     696      17     693     690     723      18
+     690     696     699       8     690     696     702       8     687     684
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+     756     750     759       8     753     750     756       4     753     750
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+     744     741     747       4     744     741     750       8     741     750
+     753       8     741     750     756       8     738     732     741      17
+     735     732     738      24     735     732     741      17     732     741
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+     816       2     804     801     807      18     798     792     801       8
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+     786     783     792       8     783     792     795       8     783     792
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+     777     774     783      17     774     783     786       8     774     783
+     789       8     771     774     777      20     771     774     780      20
+     771     801     804      20     864     870     873       2     858     852
+     861       4     855     852     858       4     855     852     861       4
+     849     843     852       8     846     843     849       4     846     843
+     852       8     843     852     855       8     843     852     858       8
+     843     852     861       8     837     831     840       4     834     831
+     837       4     834     831     840       4     828     825     831       8
+     828     825     843       8     825     831     834       8     825     831
+     837       8     825     831     840       8     825     843     846       8
+     825     843     849       8     822     819     825      17     822     819
+     864      18     819     825     828       8     816     813     819      19
+     813     819     822      20     921     927     930       2     915     909
+     918       4     912     909     915       4     912     909     918       4
+     903     897     906       4     900     897     903       4     900     897
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+     891     897     900       8     891     897     903       8     891     897
+     906       8     891     909     912       8     891     909     915       8
+     891     909     918       8     888     882     891       8     885     882
+     888       4     885     882     891       8     882     891     894       8
+     879     876     882      17     879     876     921      18     876     882
+     885       8     876     882     888       8     873     870     876      19
+     870     876     879      20     984     990     993       2     975     972
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+     948     978     981      35     945     939     948      42     942     939
+     945       4     942     939     948      42     936     933     939      17
+     936     933     984      18     933     939     942       8     933     939
+     945       8     930     927     933      19     927     933     936      20
+    1017    1023    1026       2    1008    1002    1011      23    1005    1002
+    1008      24    1005    1002    1011      23    1002    1011    1014      25
+     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
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+%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
+%FORMAT(10I8)                                                                   
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+%FLAG DIHEDRALS_INC_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
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+%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
+%FORMAT(10I8)                                                                   
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+%FLAG EXCLUDED_ATOMS_LIST                                                       
+%FORMAT(10I8)                                                                   
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+%FLAG HBOND_ACOEF                                                               
+%FORMAT(5E16.8)                                                                 
+
+%FLAG HBOND_BCOEF                                                               
+%FORMAT(5E16.8)                                                                 
+
+%FLAG HBCUT                                                                     
+%FORMAT(5E16.8)                                                                 
+
+%FLAG AMBER_ATOM_TYPE                                                           
+%FORMAT(20a4)                                                                   
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+h1  
+%FLAG TREE_CHAIN_CLASSIFICATION                                                 
+%FORMAT(20a4)                                                                   
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+E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   3   E   E   E   3   
+E   E   E   M   E   M   3   E   E   3   E   E   B   E   E   M   E   M   E   M   
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+M   E   M   E   3   E   E   B   E   E   M   E   M   E   M   E   3   E   E   E   
+M   E   BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+M   E   M   M   M   E   E   B   E   S   E   M   M   S   B   S   E   S   S   E   
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+E   E   M   E   E   M   3   E   E   3   E   E   3   E   E   B   E   E   M   E   
+E   
+%FLAG JOIN_ARRAY                                                                
+%FORMAT(10I8)                                                                   
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+%FLAG IROTAT                                                                    
+%FORMAT(10I8)                                                                   
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+%FLAG RADIUS_SET                                                                
+%FORMAT(1a80)                                                                   
+H(N)-modified Bondi radii (mbondi2)                                             
+%FLAG RADII                                                                     
+%FORMAT(5E16.8)                                                                 
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+%FLAG SCREEN                                                                    
+%FORMAT(5E16.8)                                                                 
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligand.prmtop	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,454 @@
+%VERSION  VERSION_STAMP = V0001.000  DATE = 10/09/09  16:30:00                  
+%FLAG TITLE                                                                     
+%FORMAT(20a4)                                                                   
+                                                                                
+%FLAG POINTERS                                                                  
+%FORMAT(10I8)                                                                   
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+       0
+%FLAG ATOM_NAME                                                                 
+%FORMAT(20a4)                                                                   
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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)                                                                 
+ -9.01274958E+00  7.67158830E+00  2.44725489E+00 -3.86312760E+00 -1.24093863E+00
+  2.64405573E+00  2.50374402E+00 -2.84450103E+00  2.80076751E+00 -1.48329522E+00
+  2.58938883E+00 -1.16622720E+00 -4.42619667E+00  5.00931027E+00 -7.96314510E-01
+ -3.48957045E+00  2.56023315E+00  2.52561078E+00 -9.00728289E+00  7.66247715E+00
+ -2.73881169E+00  2.81716758E+00 -1.05142671E+00  2.68414479E+00 -1.46142846E+00
+ -2.43996597E+00  1.08240462E+01 -9.42639579E+00 -4.00708377E+00 -9.62137440E-01
+ -3.25632501E+00  2.79894528E+00  2.72423385E+00 -6.70580640E-01  2.86090110E+00
+ -4.11459534E+00  2.62218897E+00  2.91556800E+00 -6.04798137E+00  2.25227628E+00
+  7.61692140E-01  1.15347159E+00  3.11419107E+00  6.65113950E-01  1.03867110E+00
+ -1.33769904E+01  3.13970229E+00  2.05911990E-01  8.18181270E-01 -1.39400595E+00
+  7.61692140E-01  9.38448450E-01 -1.42862832E+00  6.86980710E-01  7.67158830E-01
+ -1.40676156E+00  7.92670050E-01  9.25692840E-01  3.03947964E+00  1.12249368E+00
+  2.75156730E-01
+%FLAG MASS                                                                      
+%FORMAT(5E16.8)                                                                 
+  1.60000000E+01  1.00800000E+00  1.20100000E+01  1.20100000E+01  1.20100000E+01
+  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01
+  1.00800000E+00  1.20100000E+01  1.20100000E+01  3.20600000E+01  1.20100000E+01
+  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.00800000E+00
+  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01
+  1.20100000E+01  1.20100000E+01  1.60000000E+01  1.20100000E+01  1.20100000E+01
+  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
+  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.20100000E+01
+  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00
+  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01
+  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00
+  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
+  1.00800000E+00
+%FLAG ATOM_TYPE_INDEX                                                           
+%FORMAT(10I8)                                                                   
+       1       2       3       3       3       4       4       3       4       3
+       4       3       3       5       3       3       4       3       1       2
+       3       4       3       4       3       3       3       6       3       3
+       3       4       4       3       4       3       4       3       7       8
+       9       9       8       9       9      10       8       9       9       8
+      11      11       8      11      11       8      11      11       8       9
+       9
+%FLAG NUMBER_EXCLUDED_ATOMS                                                     
+%FORMAT(10I8)                                                                   
+       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       2       3       5       8      12      17      23      30      38
+      47      57       4       5       6       9      13      18      24      31
+      39      48      58       7       8       9      10      14      19      25
+      32      40      49      59      11      12      13      14      15      20
+      26      33      41      50      60      16      17      18      19      20
+      21      27      34      42      51      61      22      23      24      25
+      26      27      28      35      43      52      62      29      30      31
+      32      33      34      35      36      44      53      63      37      38
+      39      40      41      42      43      44      45      54      64      46
+      47      48      49      50      51      52      53      54      55      65
+      56      57      58      59      60      61      62      63      64      65
+      66
+%FLAG RESIDUE_LABEL                                                             
+%FORMAT(20a4)                                                                   
+RAL 
+%FLAG RESIDUE_POINTER                                                           
+%FORMAT(10I8)                                                                   
+       1
+%FLAG BOND_FORCE_CONSTANT                                                       
+%FORMAT(5E16.8)                                                                 
+  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)                                                                 
+  1.09300000E+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)                                                                 
+  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)                                                                 
+  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)                                                                 
+  1.55555556E-01  1.50000000E-01  1.60000000E-01  4.80000000E-01  3.00000000E-01
+  2.00000000E-01  2.50000000E-01  1.80000000E-01  2.50000000E-01  3.83333333E-01
+  3.62500000E+00  9.00000000E-01  2.87500000E+00  2.55000000E+00  1.10000000E+00
+  4.00000000E+00  4.00000000E-01  1.10000000E+00  1.05000000E+01
+%FLAG DIHEDRAL_PERIODICITY                                                      
+%FORMAT(5E16.8)                                                                 
+  3.00000000E+00  3.00000000E+00  3.00000000E+00  2.00000000E+00  3.00000000E+00
+  1.00000000E+00  2.00000000E+00  3.00000000E+00  1.00000000E+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  0.00000000E+00  0.00000000E+00  3.14159400E+00  0.00000000E+00
+  3.14159400E+00  3.14159400E+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
+%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
+%FLAG LENNARD_JONES_ACOEF                                                       
+%FORMAT(5E16.8)                                                                 
+  5.81803229E+05  0.00000000E+00  0.00000000E+00  7.01803794E+05  0.00000000E+00
+  8.19971662E+05  6.00750218E+04  0.00000000E+00  7.62451550E+04  5.71629601E+03
+  1.61587928E+06  0.00000000E+00  1.86068943E+06  1.79647996E+05  4.19430400E+06
+  4.71003287E+05  0.00000000E+00  5.74393458E+05  4.77908183E+04  1.32911052E+06
+  3.79876399E+05  4.58874091E+05  0.00000000E+00  5.57281136E+05  4.68711055E+04
+  1.28707992E+06  3.70622491E+05  3.61397723E+05  7.91544157E+05  0.00000000E+00
+  9.24822270E+05  8.59947003E+04  2.09861767E+06  6.47841731E+05  6.28541240E+05
+  1.04308023E+06  4.66922514E+04  0.00000000E+00  6.01816484E+04  4.33325458E+03
+  1.42791446E+05  3.69471530E+04  3.63097246E+04  6.78771368E+04  3.25969625E+03
+  7.44975864E+05  0.00000000E+00  8.82619071E+05  7.91627154E+04  2.01562190E+06
+  6.06829342E+05  5.89818288E+05  9.95480466E+05  6.20665997E+04  9.44293233E+05
+  6.82786631E+04  0.00000000E+00  8.61541883E+04  6.55825601E+03  2.02461849E+05
+  5.44261042E+04  5.33379252E+04  9.71708117E+04  4.98586848E+03  8.96776989E+04
+  7.51607703E+03
+%FLAG LENNARD_JONES_BCOEF                                                       
+%FORMAT(5E16.8)                                                                 
+  6.99746810E+02  0.00000000E+00  0.00000000E+00  6.14502845E+02  0.00000000E+00
+  5.31102864E+02  1.16187983E+02  0.00000000E+00  1.04660679E+02  1.85196588E+01
+  1.21753341E+03  0.00000000E+00  1.04466382E+03  2.09772716E+02  2.04800000E+03
+  6.29300710E+02  0.00000000E+00  5.55666448E+02  1.03580945E+02  1.10369829E+03
+  5.64885984E+02  5.89183300E+02  0.00000000E+00  5.19163331E+02  9.73010751E+01
+  1.03022002E+03  5.29252520E+02  4.95732238E+02  6.93079947E+02  0.00000000E+00
+  5.99015525E+02  1.18043746E+02  1.17824605E+03  6.26720080E+02  5.85549272E+02
+  6.75612247E+02  1.03606917E+02  0.00000000E+00  9.40505980E+01  1.63092814E+01
+  1.89165096E+02  9.21192136E+01  8.66220817E+01  1.06076943E+02  1.43076527E+01
+  7.50714425E+02  0.00000000E+00  6.53361429E+02  1.26451907E+02  1.28923404E+03
+  6.77220874E+02  6.33305958E+02  7.36907417E+02  1.13252061E+02  8.01323529E+02
+  1.25287818E+02  0.00000000E+00  1.12529845E+02  2.00642027E+01  2.25248294E+02
+  1.11805549E+02  1.04986921E+02  1.26919150E+02  1.76949863E+01  1.36131731E+02
+  2.17257828E+01
+%FLAG BONDS_INC_HYDROGEN                                                        
+%FORMAT(10I8)                                                                   
+     174     177       1     174     180       1     165     168       2     165
+     171       2     156     159       2     156     162       2     147     150
+       2     147     153       2     138     141       1     138     144       1
+     126     129       1     126     132       1     117     120       1     117
+     123       1     105     108       7      99     102       7      90      93
+       7      87      96       7      66      69       7      60      63       7
+      54      57      13      45      48       7      27      30       7      21
+      24       7      12      15       7       9      18       7       0       3
+      13
+%FLAG BONDS_WITHOUT_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
+     165     174       3     156     165       3     147     156       3     138
+     147       3     135     138       4     135     174       4     126     135
+       4     117     126       3     114     117       5     111     114       6
+     105     111       8      99     105       8      90     111       8      87
+      90       8      84      87       8      84      99       8      78      81
+       9      78      84      10      75      78      11      72      75      12
+      66      72       8      60      66       8      51      54      14      51
+      60       8      45      51       8      42      45       8      42      72
+       8      39      42      15      36      39      16      36      75      17
+      33      36      18      27      33       8      21      27       8      12
+      33       8       9      12       8       6       9       8       6      21
+       8       0       6      14
+%FLAG ANGLES_INC_HYDROGEN                                                       
+%FORMAT(10I8)                                                                   
+     177     174     180       1     171     165     174       2     168     165
+     171       3     168     165     174       2     165     174     177       4
+     165     174     180       4     162     156     165       2     159     156
+     162       3     159     156     165       2     156     165     168       2
+     156     165     171       2     153     147     156       2     150     147
+     153       3     150     147     156       2     147     156     159       2
+     147     156     162       2     144     138     147       4     141     138
+     144       1     141     138     147       4     138     147     150       2
+     138     147     153       2     135     138     141       7     135     138
+     144       7     135     174     177       7     135     174     180       7
+     132     126     135       7     129     126     132       1     129     126
+     135       7     123     117     126       4     120     117     123       1
+     120     117     126       4     117     126     129       4     117     126
+     132       4     114     117     120       9     114     117     123       9
+     108     105     111      12     102      99     105      12      99     105
+     108      12      93      90     111      12      90      87      96      12
+      87      90      93      12      84      87      96      12      84      99
+     102      12      69      66      72      12      63      60      66      12
+      60      66      69      12      51      54      57      22      51      60
+      63      12      48      45      51      12      42      45      48      12
+      30      27      33      12      24      21      27      12      21      27
+      30      12      15      12      33      12      12       9      18      12
+       9      12      15      12       6       9      18      12       6      21
+      24      12       3       0       6      22
+%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
+%FORMAT(10I8)                                                                   
+     156     165     174       5     147     156     165       5     138     135
+     174       6     138     147     156       5     135     138     147       8
+     135     174     165       8     126     135     138       6     126     135
+     174       6     117     126     135       8     114     117     126      10
+     111     114     117      11     105     111     114      13      99     105
+     111      14      90     111     105      14      90     111     114      13
+      87      84      99      14      87      90     111      14      84      87
+      90      14      84      99     105      14      81      78      84      15
+      78      84      87      16      78      84      99      16      75      78
+      81      17      75      78      84      18      72      75      78      19
+      66      72      75      20      60      66      72      14      54      51
+      60      21      51      60      66      14      45      42      72      14
+      45      51      54      21      45      51      60      14      42      45
+      51      14      42      72      66      14      42      72      75      20
+      39      36      75      23      39      42      45      24      39      42
+      72      24      36      39      42      25      36      75      72      26
+      36      75      78      27      33      36      39      28      33      36
+      75      29      27      33      36      30      21      27      33      14
+      12      33      27      14      12      33      36      30       9       6
+      21      14       9      12      33      14       6       9      12      14
+       6      21      27      14       0       6       9      21       0       6
+      21      21
+%FLAG DIHEDRALS_INC_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
+     171     165     174     177       1     171     165     174     180       1
+     168     165     174     177       1     168     165     174     180       1
+     162     156     165     168       2     162     156     165     171       2
+     162     156     165     174       3     159     156     165     168       2
+     159     156     165     171       2     159     156     165     174       3
+     156     165     174     177       1     156     165     174     180       1
+     153     147     156     159       2     153     147     156     162       2
+     153     147     156     165       3     150     147     156     159       2
+     150     147     156     162       2     150     147     156     165       3
+     147     156     165     168       3     147     156     165     171       3
+     144     138     135     174       5     144     138     147     150       1
+     144     138     147     153       1     144     138     147     156       1
+     141     138     135     174       5     141     138     147     150       1
+     141     138     147     153       1     141     138     147     156       1
+     138     135     174     177       5     138     135     174     180       5
+     138     147     156     159       3     138     147     156     162       3
+     135     138     147     150       1     135     138     147     153       1
+     135     174     165     168       1     135     174     165     171       1
+     132     126     135     138       5     132     126     135     174       5
+     129     126     135     138       5     129     126     135     174       5
+     126     135     138     141       5     126     135     138     144       5
+     126     135     174     177       5     126     135     174     180       5
+     123     117     126     129       1     123     117     126     132       1
+     123     117     126     135       1     120     117     126     129       1
+     120     117     126     132       1     120     117     126     135       1
+     114     117     126     129       9     114     117     126     132       9
+     111     114     117     120      10     111     114     117     123      10
+     108     105     111     114      11     102      99     105     108      11
+     102      99     105     111      11      96      87      84      99      11
+      96      87      90     111      11      93      90      87      96      11
+      93      90     111     105      11      93      90     111     114      11
+      90     111     105     108      11      87      84      99     102      11
+      84      87      90      93      11      84      99     105     108      11
+      78      84      87      96      11      78      84      99     102      11
+      69      66      72      75      11      63      60      66      69      11
+      63      60      66      72      11      57      54      51      60      12
+      54      51      60      63      11      51      60      66      69      11
+      48      45      42      72      11      48      45      51      54      11
+      48      45      51      60      11      45      51      54      57      12
+      45      51      60      63      11      42      72      66      69      11
+      39      42      45      48      11      30      27      33      36      11
+      24      21      27      30      11      24      21      27      33      11
+      18       9       6      21      11      18       9      12      33      11
+      15      12       9      18      11      15      12      33      27      11
+      15      12      33      36      11      12      33      27      30      11
+       9       6      21      24      11       6       9      12      15      11
+       6      21      27      30      11       3       0       6       9      12
+       3       0       6      21      12       0       6       9      18      11
+       0       6      21      24      11      99     111    -105    -108      18
+      84     105     -99    -102      18      87     111     -90     -93      18
+      84      90     -87     -96      18      60      72     -66     -69      18
+      51      66     -60     -63      18      42      51     -45     -48      18
+      21      33     -27     -30      18       6      27     -21     -24      18
+       9      33     -12     -15      18       6      12      -9     -18      18
+%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
+%FORMAT(10I8)                                                                   
+     147     138     135     174       4     147     138    -135     174       5
+     147     156    -165     174       6     147     156    -165     174       7
+     147     156    -165     174       8     138     135     174     165       4
+     138     135    -174     165       5     138     147    -156     165       6
+     138     147    -156     165       7     138     147    -156     165       8
+     135     138     147     156       1     135     174    -165     156       1
+     126     135     138     147       4     126     135    -138     147       5
+     126     135     174     165       4     126     135    -174     165       5
+     117     126     135     138       4     117     126    -135     138       5
+     117     126     135     174       4     117     126    -135     174       5
+     114     117     126     135       1     111     114     117     126      10
+     105     111     114     117      12      99     105     111     114      11
+      90      87      84      99      11      90     111    -105      99      11
+      90     111     114     117      12      87      84      99     105      11
+      87      90    -111     105      11      87      90     111     114      11
+      84      87      90     111      11      84      99    -105     111      11
+      81      78      84      87      11      81      78      84      99      11
+      78      84      87      90      11      78      84      99     105      11
+      75      78      84      87      11      75      78      84      99      11
+      72      75      78      81      13      72      75      78      84      13
+      66      72      75      78      14      60      66      72      75      11
+      54      51      60      66      11      51      45      42      72      11
+      51      60     -66      72      11      45      42      72      66      11
+      45      42      72      75      11      45      51     -60      66      11
+      42      39     -36      75      15      42      45      51      54      11
+      42      45      51      60      11      42      72     -66      60      11
+      42      72      75      78      14      39      36     -75      72      16
+      39      36      75      78      16      39      42      45      51      11
+      39      42      72      66      11      39      42     -72      75      11
+      36      39      42      45      17      36      39     -42      72      17
+      36      75      72      66      14      36      75     -72      42      14
+      36      75      78      81      13      36      75      78      84      13
+      33      36      39      42      15      33      36      75      72      16
+      33      36      75      78      16      27      33      36      39      14
+      27      33      36      75      14      21      27      33      36      11
+      12       9       6      21      11      12      33     -27      21      11
+      12      33      36      39      14      12      33      36      75      14
+       9       6      21      27      11       9      12     -33      27      11
+       9      12      33      36      11       6       9      12      33      11
+       6      21     -27      33      11       0       6       9      12      11
+       0       6      21      27      11      90     105    -111    -114      18
+      78      87     -84     -99      18      84      75     -78     -81      19
+      78      72     -75     -36      18      42      66     -72     -75      18
+      45      60     -51     -54      18      45      72     -42     -39      18
+      33      75     -36     -39      18      12      27     -33     -36      18
+       0       6     -21      -9      18
+%FLAG EXCLUDED_ATOMS_LIST                                                       
+%FORMAT(10I8)                                                                   
+       2       3       4       5       7       8       9      10       3       4
+       8       4       5       6       7       8       9      10      11      12
+       5       6       7       8       9      10      12      13       6       7
+       8      10      11      12      13      14      26       7      10      12
+      13       8      12       9      10      11      12      13      10      11
+      12      11      12      13      14      26      12      13      13      14
+      15      25      26      27      14      15      16      23      25      26
+      27      28      29      15      16      17      18      23      25      26
+      27      16      17      18      19      21      23      24      25      26
+      27      17      18      19      20      21      22      23      25      26
+      18      19      21      25      19      20      21      22      23      24
+      25      20      21      22      23      21      22      23      24      25
+      26      23      24      25      24      25      26      27      25      26
+      26      27      28      29      27      28      29      30      34      28
+      29      30      31      33      34      35      36      29      30      34
+      30      31      32      33      34      35      36      37      38      31
+      32      33      34      35      36      38      39      32      33      34
+      36      37      38      39      40      33      36      38      39      34
+      38      35      36      37      38      39      36      37      38      37
+      38      39      40      38      39      39      40      41      42      43
+      40      41      42      43      44      45      46      41      42      43
+      44      45      46      47      59      42      43      44      45      46
+      43      44      45      46      44      45      46      47      48      49
+      50      56      59      60      61      45      46      47      59      46
+      47      59      47      48      49      50      51      52      53      56
+      57      58      59      60      61      48      49      50      51      52
+      53      54      55      56      59      60      61      49      50      51
+      52      53      59      50      51      52      53      59      51      52
+      53      54      55      56      57      58      59      52      53      54
+      55      56      53      54      55      56      54      55      56      57
+      58      59      60      61      55      56      57      58      59      56
+      57      58      59      57      58      59      60      61      58      59
+      60      61      59      60      61      60      61      61       0
+%FLAG HBOND_ACOEF                                                               
+%FORMAT(5E16.8)                                                                 
+
+%FLAG HBOND_BCOEF                                                               
+%FORMAT(5E16.8)                                                                 
+
+%FLAG HBCUT                                                                     
+%FORMAT(5E16.8)                                                                 
+
+%FLAG AMBER_ATOM_TYPE                                                           
+%FORMAT(20a4)                                                                   
+oh  ho  ca  ca  ca  ha  ha  ca  ha  ca  ha  ca  cc  ss  ca  ca  ha  ca  oh  ho  
+ca  ha  ca  ha  ca  cd  c   o   ca  ca  ca  ha  ha  ca  ha  ca  ha  ca  os  c3  
+h1  h1  c3  h1  h1  n3  c3  h1  h1  c3  hc  hc  c3  hc  hc  c3  hc  hc  c3  h1  
+h1  
+%FLAG TREE_CHAIN_CLASSIFICATION                                                 
+%FORMAT(20a4)                                                                   
+M   E   M   M   M   E   E   B   E   S   E   M   M   S   B   S   E   S   S   E   
+B   E   B   E   S   M   M   E   M   B   S   E   E   M   E   M   E   M   M   M   
+E   E   M   E   E   M   3   E   E   3   E   E   3   E   E   B   E   E   M   E   
+E   
+%FLAG JOIN_ARRAY                                                                
+%FORMAT(10I8)                                                                   
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0
+%FLAG IROTAT                                                                    
+%FORMAT(10I8)                                                                   
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0
+%FLAG RADIUS_SET                                                                
+%FORMAT(1a80)                                                                   
+H(N)-modified Bondi radii (mbondi2)                                             
+%FLAG RADII                                                                     
+%FORMAT(5E16.8)                                                                 
+  1.50000000E+00  1.20000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00
+  1.20000000E+00  1.20000000E+00  1.70000000E+00  1.20000000E+00  1.70000000E+00
+  1.20000000E+00  1.70000000E+00  1.70000000E+00  1.80000000E+00  1.70000000E+00
+  1.70000000E+00  1.20000000E+00  1.70000000E+00  1.50000000E+00  1.20000000E+00
+  1.70000000E+00  1.20000000E+00  1.70000000E+00  1.20000000E+00  1.70000000E+00
+  1.70000000E+00  1.70000000E+00  1.50000000E+00  1.70000000E+00  1.70000000E+00
+  1.70000000E+00  1.20000000E+00  1.20000000E+00  1.70000000E+00  1.20000000E+00
+  1.70000000E+00  1.20000000E+00  1.70000000E+00  1.50000000E+00  1.70000000E+00
+  1.20000000E+00  1.20000000E+00  1.70000000E+00  1.20000000E+00  1.20000000E+00
+  1.55000000E+00  1.70000000E+00  1.20000000E+00  1.20000000E+00  1.70000000E+00
+  1.20000000E+00  1.20000000E+00  1.70000000E+00  1.20000000E+00  1.20000000E+00
+  1.70000000E+00  1.20000000E+00  1.20000000E+00  1.70000000E+00  1.20000000E+00
+  1.20000000E+00
+%FLAG SCREEN                                                                    
+%FORMAT(5E16.8)                                                                 
+  8.50000000E-01  8.50000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01
+  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01
+  8.50000000E-01  7.20000000E-01  7.20000000E-01  9.60000000E-01  7.20000000E-01
+  7.20000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01
+  7.20000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01
+  7.20000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01  7.20000000E-01
+  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
+  7.20000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01
+  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01
+  7.90000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01
+  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01
+  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
+  8.50000000E-01
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/receptor.prmtop	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,19148 @@
+%VERSION  VERSION_STAMP = V0001.000  DATE = 10/09/09  16:29:33                  
+%FLAG TITLE                                                                     
+%FORMAT(20a4)                                                                   
+                                                                                
+%FLAG POINTERS                                                                  
+%FORMAT(10I8)                                                                   
+    3880      14    1964    1953    4477    2641    8324    6620       0       0
+   21445     240    1953    2641    6620      41      89      42      28       0
+       0       0       0       0       0       0       0       0      24       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  
+HB2 HB3 CG  OD1 ND2 HD21HD22C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  
+OE1 NE2 HE21HE22C   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 SG  HG  C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21HG22HG23
+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N   H   CA  
+HA2 HA3 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  CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   N   H   CA  
+HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N   H   CA  HA  CB  HB  CG2 HG21
+HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C   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 CG  OD1 
+OD2 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  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   
+H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   
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+H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 CE  HE2 HE3 NZ  HZ1 HZ2 HZ3 C   
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+C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG  C   O   N   H   CA  HA2 HA3 C   O   
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+HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  
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+CG1 HG12HG13CD1 HD11HD12HD13C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11
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+H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 HE1 NE2 HE2 CD2 HD2 C   O   N   H   CA  HA  
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+H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 HE1 NE2 HE2 CD2 HD2 C   O   N   H   CA  HA  
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+N   H   CA  HA2 HA3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 
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+H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 HE1 NE2 HE2 CD2 HD2 C   O   N   H   CA  HA  
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+HB2 HB3 CG  CD1 HD1 CE1 HE1 CZ  OH  HH  CE2 HE2 CD2 HD2 C   O   N   H   CA  HA  
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+H   CA  HA  CB  HB2 HB3 CG  OD1 ND2 HD21HD22C   O   N   H   CA  HA  CB  HB  CG1 
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+C   O   N   H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 HE1 NE2 HE2 CD2 HD2 C   O   OXT 
+%FLAG CHARGE                                                                    
+%FORMAT(5E16.8)                                                                 
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+%FLAG MASS                                                                      
+%FORMAT(5E16.8)                                                                 
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+  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00
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+  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00
+  1.00800000E+00  1.20100000E+01  1.40100000E+01  1.20100000E+01  1.00800000E+00
+  1.40100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01
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+  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
+  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01
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+  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.20100000E+01  1.00800000E+00
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+  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.40100000E+01  1.00800000E+00
+  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01
+  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
+  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.40100000E+01
+  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00
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+  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01
+  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
+  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.40100000E+01
+  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00
+  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01
+  1.60000000E+01  1.60000000E+01  1.20100000E+01  1.60000000E+01  1.40100000E+01
+  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00
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+  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
+  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01
+  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.60000000E+01
+  1.40100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01
+  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.60000000E+01
+  1.20100000E+01  1.60000000E+01  1.40100000E+01  1.00800000E+00  1.20100000E+01
+  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00
+  1.20100000E+01  1.60000000E+01  1.40100000E+01  1.00800000E+00  1.20100000E+01
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+  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.00800000E+00
+  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.60000000E+01
+%FLAG ATOM_TYPE_INDEX                                                           
+%FORMAT(10I8)                                                                   
+       1       2       2       2       3       4       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
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+       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       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       6       7       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       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       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       5       6       7       1       2
+       3       8       3       5       5       3       5       5       6       7
+       7       6       7       1       3       8       8       3       5       5
+       3       5       5       3       8       6       7       1       3       8
+       8       3       5       5       3       5       5       3       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       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       5
+       5       6       7       7       6       7       1       2       3       8
+       3       5       5       6       6      12       6      12       6       9
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+       3       8       8       3       5       5       3       5       5       3
+       8       6       7       1       2       3       8       3       8       3
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+       7       1       3       8       8       3       5       5       3       5
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+       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       8       8      11
+       3       8       8       8       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       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       6       7       1       2       2       6       7       1
+       2       3       8       3       5       5       3       5       3       5
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+       3       8       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
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+       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
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+       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       3       5       5       6       7       1       2       2       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       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       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       3       8
+       8       3       5       5       3       5       5       3       8       6
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+       3       8       3       5       5       6       6      12       6      12
+       6      12       6      12       6      12       6       7       1       2
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+       5       6       7       7       6       7       1       2       3       8
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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
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+       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
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+       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
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+       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
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+       2       6       7       1       2       3       8       3       8       8
+       9      10       6       7       1       2       3       8       3       5
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+       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
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+       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
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+       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
+%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
+%FLAG NONBONDED_PARM_INDEX                                                      
+%FORMAT(10I8)                                                                   
+       1       2       4       7      11      16      22      29      37      46
+      56      67      79      92       2       3       5       8      12      17
+      23      30      38      47      57      68      80      93       4       5
+       6       9      13      18      24      31      39      48      58      69
+      81      94       7       8       9      10      14      19      25      32
+      40      49      59      70      82      95      11      12      13      14
+      15      20      26      33      41      50      60      71      83      96
+      16      17      18      19      20      21      27      34      42      51
+      61      72      84      97      22      23      24      25      26      27
+      28      35      43      52      62      73      85      98      29      30
+      31      32      33      34      35      36      44      53      63      74
+      86      99      37      38      39      40      41      42      43      44
+      45      54      64      75      87     100      46      47      48      49
+      50      51      52      53      54      55      65      76      88     101
+      56      57      58      59      60      61      62      63      64      65
+      66      77      89     102      67      68      69      70      71      72
+      73      74      75      76      77      78      90     103      79      80
+      81      82      83      84      85      86      87      88      89      90
+      91     104      92      93      94      95      96      97      98      99
+     100     101     102     103     104     105
+%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 
+%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
+%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
+%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
+%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
+%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
+%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  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
+  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
+  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
+%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
+%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
+  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
+  1.28923404E+03  3.87070358E+01  1.17824605E+03  1.11203892E+02  2.25248294E+02
+  1.04466382E+03  1.10369829E+03  1.89165096E+02  1.21753341E+03  0.00000000E+00
+  2.04800000E+03  1.26451907E+02  2.33864085E+00  1.18043746E+02  8.61880722E+00
+  2.00642027E+01  1.04660679E+02  1.03580945E+02  1.63092814E+01  1.16187983E+02
+  0.00000000E+00  2.09772716E+02  1.85196588E+01  1.05031585E+02  1.73473071E+00
+  9.85097219E+01  6.78541827E+00  1.63092814E+01  8.73413012E+01  8.51921330E+01
+  1.31591746E+01  9.59185913E+01  0.00000000E+00  1.75916126E+02  1.50233639E+01
+  1.20953369E+01  1.15327881E+02  2.01792524E+00  1.07908863E+02  7.65648470E+00
+  1.81057616E+01  9.56748258E+01  9.40124296E+01  1.46638650E+01  1.05648788E+02
+  0.00000000E+00  1.92224012E+02  1.66953734E+01  1.34932874E+01  1.50233639E+01
+%FLAG BONDS_INC_HYDROGEN                                                        
+%FORMAT(10I8)                                                                   
+      18      21       3      18      24       3      18      27       3      12
+      15       4       0       3       7       0       6       7       0       9
+       7      75      78       3      75      81       3      75      84       3
+      63      66       3      63      69       3      63      72       3      57
+      60       3      48      51       3      48      54       3      42      45
+       9      36      39      10     114     117      12     105     108       9
+     105     111       9      99     102       9      93      96      10     165
+     168       3     165     171       3     165     174       3     153     156
+       3     153     159       3     153     162       3     147     150       3
+     138     141       3     138     144       3     132     135       9     126
+     129      10     213     216      12     201     204       3     201     207
+       3     201     210       3     195     198       9     189     192       9
+     183     186      10     237     240       3     237     243       3     237
+     246       3     231     234       9     225     228      10     267     270
+       3     267     273       3     261     264       9     255     258      10
+     327     330      10     327     333      10     312     315       3     312
+     318       3     303     306       3     303     309       3     297     300
+       9     291     294      10     375     378       9     375     381       9
+     375     384       9     363     366       9     363     369       9     354
+     357       3     354     360       3     348     351       9     342     345
+      10     423     426       3     423     429       3     423     432       3
+     411     414       3     411     417       3     411     420       3     405
+     408       3     399     402       9     393     396      10     462     465
+      12     453     456       9     453     459       9     447     450       9
+     441     444      10     486     489       3     486     492       3     486
+     495       3     480     483       9     474     477      10     543     546
+       3     543     549       3     543     552       3     531     534       3
+     531     537       3     531     540       3     525     528       3     516
+     519       3     516     522       3     510     513       9     504     507
+      10     600     603       3     600     606       3     600     609       3
+     588     591       3     588     594       3     588     597       3     582
+     585       3     573     576       3     573     579       3     567     570
+       9     561     564      10     630     633       3     630     636       3
+     624     627       9     618     621      10     666     669       3     666
+     672       3     666     675       3     660     663       9     654     657
+      10     705     708       3     705     711       3     696     699       3
+     696     702       3     690     693       9     684     687      10     759
+     762       9     750     753       3     750     756       3     741     744
+       3     741     747       3     732     735       9     732     738       9
+     801     804       9     792     795       3     792     798       3     783
+     786       3     783     789       3     774     777       9     774     780
+       9     852     855       3     852     858       3     852     861       3
+     843     846       3     843     849       3     831     834       3     831
+     837       3     831     840       3     825     828       3     819     822
+       9     813     816      10     909     912       3     909     915       3
+     909     918       3     897     900       3     897     903       3     897
+     906       3     891     894       3     882     885       3     882     888
+       3     876     879       9     870     873      10     978     981      16
+     972     975      16     966     969      12     957     960      16     951
+     954      16     939     942       3     939     945       3     933     936
+       9     927     930      10    1011    1014      12    1002    1005       9
+    1002    1008       9     996     999       9     990     993      10    1044
+    1047       3    1044    1050       3    1035    1038       3    1035    1041
+       3    1029    1032       9    1023    1026      10    1119    1122      16
+    1113    1116      16    1107    1110      12    1098    1101      16    1092
+    1095      16    1080    1083       3    1080    1086       3    1074    1077
+       9    1068    1071      10    1143    1146       3    1143    1149       3
+    1137    1140       9    1131    1134      10    1197    1200       9    1188
+    1191       3    1188    1194       3    1179    1182       3    1179    1185
+       3    1170    1173       9    1170    1176       9    1239    1242      12
+    1227    1230       3    1227    1233       3    1227    1236       3    1221
+    1224       9    1215    1218       9    1209    1212      10    1308    1311
+      21    1308    1314      21    1299    1302      21    1299    1305      21
+    1290    1293      21    1281    1284       9    1281    1287       9    1272
+    1275       3    1272    1278       3    1263    1266       3    1263    1269
+       3    1257    1260       9    1251    1254      10    1353    1356       9
+    1344    1347       3    1344    1350       3    1335    1338       3    1335
+    1341       3    1326    1329       9    1326    1332       9    1413    1416
+      16    1407    1410      16    1401    1404      16    1395    1398      16
+    1389    1392      16    1377    1380       3    1377    1383       3    1371
+    1374       9    1365    1368      10    1446    1449      12    1437    1440
+       9    1437    1443       9    1431    1434       9    1425    1428      10
+    1479    1482       3    1479    1485       3    1470    1473       3    1470
+    1476       3    1464    1467       9    1458    1461      10    1515    1518
+       3    1515    1521       3    1515    1524       3    1509    1512       9
+    1503    1506      10    1554    1557      12    1545    1548       9    1545
+    1551       9    1539    1542       9    1533    1536      10    1599    1602
+       9    1599    1605       9    1599    1608       9    1587    1590       9
+    1587    1593       9    1578    1581       3    1578    1584       3    1572
+    1575       9    1566    1569      10    1650    1653       9    1650    1656
+       9    1650    1659       9    1638    1641       9    1638    1644       9
+    1629    1632       3    1629    1635       3    1623    1626       9    1617
+    1620      10    1674    1677       9    1674    1680       9    1668    1671
+      10    1728    1731       3    1728    1734       3    1728    1737       3
+    1716    1719       3    1716    1722       3    1716    1725       3    1710
+    1713       3    1701    1704       3    1701    1707       3    1695    1698
+       9    1689    1692      10    1785    1788       3    1785    1791       3
+    1785    1794       3    1773    1776       3    1773    1779       3    1773
+    1782       3    1767    1770       3    1758    1761       3    1758    1764
+       3    1752    1755       9    1746    1749      10    1833    1836      12
+    1821    1824       3    1821    1827       3    1821    1830       3    1815
+    1818       9    1809    1812       9    1803    1806      10    1872    1875
+      10    1872    1878      10    1857    1860       3    1857    1863       3
+    1851    1854       9    1845    1848      10    1926    1929       3    1926
+    1932       3    1926    1935       3    1914    1917       3    1914    1920
+       3    1914    1923       3    1908    1911       3    1899    1902       3
+    1899    1905       3    1893    1896       9    1887    1890      10    1956
+    1959       3    1956    1962       3    1956    1965       3    1950    1953
+       9    1944    1947      10    1986    1989       3    1986    1992       3
+    1980    1983       9    1974    1977      10    2067    2070      21    2067
+    2073      21    2058    2061      21    2058    2064      21    2049    2052
+      21    2040    2043       9    2040    2046       9    2031    2034       3
+    2031    2037       3    2022    2025       3    2022    2028       3    2016
+    2019       9    2010    2013      10    2103    2106       3    2103    2109
+       3    2094    2097       3    2094    2100       3    2088    2091       9
+    2082    2085      10    2166    2169       3    2166    2172       3    2166
+    2175       3    2154    2157       3    2154    2160       3    2154    2163
+       3    2148    2151       3    2139    2142       3    2139    2145       3
+    2133    2136       9    2127    2130      10    2214    2217       3    2214
+    2220       3    2214    2223       3    2202    2205       3    2202    2208
+       3    2202    2211       3    2196    2199       3    2190    2193       9
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+%FLAG BONDS_WITHOUT_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
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+    7098    7101       1    7098    7104       2    7068    7074       5    7068
+    7086       5    7059    7068       5    7053    7059       5    7053    7098
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+    7125    7128       1    7125    7131       2    7116    7125       6    7110
+    7116       5    7110    7140       6    7104    7110      11    7173    7176
+       1    7173    7179       2    7158    7167      13    7152    7158       5
+    7152    7173       6    7146    7152      11    7194    7197       1    7194
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+    7206    7212       5    7206    7242       6    7200    7206      11    7305
+    7308       1    7305    7311       2    7293    7299      17    7284    7287
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+    7269    7272      17    7269    7299      17    7260    7269      20    7254
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+    7317    7323       5    7317    7347       6    7311    7317      11    7407
+    7410       1    7407    7413       2    7395    7401      17    7389    7395
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+    7374    7401      17    7365    7374      20    7359    7365       5    7359
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+    7542    7572       6    7536    7542      11    7629    7632       1    7629
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+    7695    7698       1    7695    7701       2    7674    7683       8    7665
+    7674       5    7656    7665       5    7647    7656       5    7641    7647
+       5    7641    7695       6    7635    7641      11    7728    7731       1
+    7728    7734       2    7713    7722      13    7707    7713       5    7707
+    7728       6    7701    7707      11    7785    7788       1    7785    7791
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+    7740    7746       5    7740    7785       6    7734    7740      11    7830
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+    7797    7830       6    7791    7797      11    7875    7878       1    7875
+    7881       2    7866    7869      14    7866    7872      14    7857    7866
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+    7836    7842      11    7941    7944       1    7941    7947       2    7920
+    7929       8    7911    7920       5    7902    7911       5    7893    7902
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+    7977    7980       1    7977    7983       2    7968    7971      14    7968
+    7974      14    7959    7968       6    7953    7959       5    7953    7977
+       6    7947    7953      11    8028    8031       1    8028    8034       2
+    8016    8022      26    8010    8016      28    8007    8010      29    8004
+    8007      30    8004    8022      31    7995    8004      32    7989    7995
+       5    7989    8028       6    7983    7989      11    8085    8088       1
+    8085    8091       2    8064    8073       5    8046    8052       5    8046
+    8064       5    8040    8046       5    8040    8085       6    8034    8040
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+    8118    8124      28    8115    8118      29    8112    8115      30    8112
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+    8187    8190      22    8187    8199      22    8181    8187      22    8172
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+    8739    8745      28    8736    8739      29    8733    8736      30    8733
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+    8784    8790       5    8784    8802       5    8775    8784       5    8769
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+    8832    8841       5    8826    8832       5    8826    8865       6    8820
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+    8973    8979       5    8973    8991       6    8967    8973      11    9012
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+    9306    9309       1    9306    9312       2    9297    9306       6    9288
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+    9558    9564      11    9633    9636       1    9633    9639       2    9618
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+    9690    9693       1    9690    9696       2    9660    9666       5    9660
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+    9951    9954       1    9951    9957       2    9936    9945      13    9930
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+    9981    9984      29    9978    9981      30    9978    9996      31    9969
+    9978      32    9963    9969       5    9963   10002       6    9957    9963
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+   10020   10026       5   10020   10038       5   10014   10020       5   10014
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+   10095   10104      23   10086   10095       5   10077   10086       5   10071
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+   10161   10164      29   10158   10161      30   10158   10176      31   10149
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+   10209   10218      15   10200   10209       5   10194   10200       5   10194
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+   10239   10245      11   10308   10311       1   10308   10314       2   10293
+   10296       1   10293   10299       2   10284   10293       6   10278   10284
+       5   10278   10308       6   10272   10278      11   10374   10377       1
+   10374   10380       2   10353   10362       8   10344   10353       5   10335
+   10344       5   10326   10335       5   10320   10326       5   10320   10374
+       6   10314   10320      11   10395   10398       1   10395   10401       2
+   10386   10395       6   10380   10386      11   10446   10449       1   10446
+   10452       2   10431   10434      15   10422   10431      15   10413   10422
+       5   10407   10413       5   10407   10446       6   10401   10407      11
+   10491   10494       1   10491   10497       2   10482   10485      14   10482
+   10488      14   10473   10482       6   10464   10473       5   10458   10464
+       5   10458   10491       6   10452   10458      11   10542   10545       1
+   10542   10548       2   10530   10536      26   10524   10530      28   10521
+   10524      29   10518   10521      30   10518   10536      31   10509   10518
+      32   10503   10509       5   10503   10542       6   10497   10503      11
+   10599   10602       1   10599   10605       2   10569   10575       5   10569
+   10587       5   10560   10569       5   10554   10560       5   10554   10599
+       6   10548   10554      11   10662   10665       1   10662   10668       2
+   10650   10656      17   10641   10644      18   10641   10650      19   10635
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+      17   10617   10626      20   10611   10617       5   10611   10662       6
+   10605   10611      11   10695   10698       1   10695   10701       2   10680
+   10689      13   10674   10680       5   10674   10695       6   10668   10674
+      11   10746   10749       1   10746   10752       2   10731   10734      15
+   10722   10731      15   10713   10722       5   10707   10713       5   10707
+   10746       6   10701   10707      11   10812   10815       1   10812   10818
+       2   10791   10800       8   10782   10791       5   10773   10782       5
+   10764   10773       5   10758   10764       5   10758   10812       6   10752
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+   10911   10914       1   10911   10917       2   10890   10899       8   10881
+   10890       5   10872   10881       5   10863   10872       5   10857   10863
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+   10953   10959       2   10938   10941       1   10938   10944       2   10929
+   10938       6   10923   10929       5   10923   10953       6   10917   10923
+      11   11001   11004       1   11001   11007       2   10971   10977       5
+   10971   10989       5   10965   10971       5   10965   11001       6   10959
+   10965      11   11049   11052       1   11049   11055       2   11019   11025
+       5   11019   11037       5   11013   11019       5   11013   11049       6
+   11007   11013      11   11091   11094       1   11091   11097       2   11085
+   11091       6   11076   11085       5   11067   11076       5   11058   11067
+       5   11055   11058      11   11055   11085      11   11154   11157       1
+   11154   11160       2   11142   11148      17   11133   11136      18   11133
+   11142      19   11127   11133      19   11121   11127      17   11118   11121
+      17   11118   11148      17   11109   11118      20   11103   11109       5
+   11103   11154       6   11097   11103      11   11190   11193       1   11190
+   11196       2   11181   11184      14   11181   11187      14   11172   11181
+       6   11166   11172       5   11166   11190       6   11160   11166      11
+   11247   11250       1   11247   11253       2   11217   11223       5   11217
+   11235       5   11208   11217       5   11202   11208       5   11202   11247
+       6   11196   11202      11   11304   11307       1   11304   11310       2
+   11274   11280       5   11274   11292       5   11265   11274       5   11259
+   11265       5   11259   11304       6   11253   11259      11   11361   11364
+       1   11361   11367       2   11331   11337       5   11331   11349       5
+   11322   11331       5   11316   11322       5   11316   11361       6   11310
+   11316      11   11406   11409       1   11406   11412       2   11397   11400
+      14   11397   11403      14   11388   11397       6   11379   11388       5
+   11373   11379       5   11373   11406       6   11367   11373      11   11457
+   11460       1   11457   11463       2   11442   11445      15   11433   11442
+      15   11424   11433       5   11418   11424       5   11418   11457       6
+   11412   11418      11   11514   11517       1   11514   11520       2   11484
+   11490       5   11484   11502       5   11475   11484       5   11469   11475
+       5   11469   11514       6   11463   11469      11   11550   11553       1
+   11550   11556       2   11541   11544      14   11541   11547      14   11532
+   11541       6   11526   11532       5   11526   11550       6   11520   11526
+      11   11580   11583       1   11580   11586       2   11562   11568       5
+   11562   11580       6   11556   11562      11   11631   11634      14   11631
+   11637      14   11619   11625      26   11613   11619      28   11610   11613
+      29   11607   11610      30   11607   11625      31   11598   11607      32
+   11592   11598       5   11592   11631       6   11586   11592      11
+%FLAG ANGLES_INC_HYDROGEN                                                       
+%FORMAT(10I8)                                                                   
+      30      36      39       2      24      18      27       4      21      18
+      24       4      21      18      27       4      15      12      18       6
+      15      12      30       7      12      18      21       8      12      18
+      24       8      12      18      27       8       9       0      12      11
+       6       0       9      12       6       0      12      11       3       0
+       6      12       3       0       9      12       3       0      12      11
+       0      12      15      13      87      93      96       2      81      75
+      84       4      78      75      81       4      78      75      84       4
+      69      63      72       4      66      63      69       4      66      63
+      72       4      60      57      63       8      60      57      75       8
+      57      63      66       8      57      63      69       8      57      63
+      72       8      57      75      78       8      57      75      81       8
+      57      75      84       8      54      48      57       8      51      48
+      54       4      51      48      57       8      48      57      60       8
+      45      42      48      17      45      42      87      18      42      48
+      51       8      42      48      54       8      39      36      42      19
+      36      42      45      20     120     126     129       2     111     105
+     114      23     108     105     111      24     108     105     114      23
+     105     114     117      25     102      99     105      17     102      99
+     120      18      99     105     108      17      99     105     111      17
+      96      93      99      19      93      99     102      20     177     183
+     186       2     171     165     174       4     168     165     171       4
+     168     165     174       4     159     153     162       4     156     153
+     159       4     156     153     162       4     150     147     153       8
+     150     147     165       8     147     153     156       8     147     153
+     159       8     147     153     162       8     147     165     168       8
+     147     165     171       8     147     165     174       8     144     138
+     147       8     141     138     144       4     141     138     147       8
+     138     147     150       8     135     132     138      17     135     132
+     177      18     132     138     141       8     132     138     144       8
+     129     126     132      19     126     132     135      20     219     225
+     228       2     207     201     210       4     204     201     207       4
+     204     201     210       4     198     195     201      17     198     195
+     213      23     195     201     204       8     195     201     207       8
+     195     201     210       8     195     213     216      25     192     189
+     195      17     192     189     219      18     189     195     198      17
+     186     183     189      19     183     189     192      20     249     255
+     258       2     243     237     246       4     240     237     243       4
+     240     237     246       4     234     231     237      17     234     231
+     249      18     231     237     240       8     231     237     243       8
+     231     237     246       8     228     225     231      19     225     231
+     234      20     285     291     294       2     273     267     276      28
+     270     267     273       4     270     267     276      28     264     261
+     267      17     264     261     285      18     261     267     270       8
+     261     267     273       8     258     255     261      19     255     261
+     264      20     336     342     345       2     330     327     333      30
+     321     327     330       2     321     327     333       2     318     312
+     321      28     315     312     318       4     315     312     321      28
+     309     303     312       8     306     303     309       4     306     303
+     312       8     303     312     315       8     303     312     318       8
+     300     297     303      17     300     297     336      18     297     303
+     306       8     297     303     309       8     294     291     297      19
+     291     297     300      20     387     393     396       2     381     375
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+   11631      18   11592   11598   11601       8   11592   11598   11604       8
+   11589   11586   11592      19   11586   11592   11595      20
+%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
+%FORMAT(10I8)                                                                   
+      33      30      36       1      30      36      42       3      18      12
+      30       5      12      30      33       9      12      30      36      10
+       0      12      18      14       0      12      30      15      90      87
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+      42      87      93      10      36      42      48      21      36      42
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+      93      99     120      22     180     177     183       1     177     183
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+    1170    1179    1188      16    1167    1170    1179      21    1167    1197
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+    1215    1245    1248       9    1215    1245    1251      10    1209    1215
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+    1308      46    1290    1296    1299      46    1290    1296    1308      46
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+    1431    1452    1455       9    1431    1452    1458      10    1425    1431
+    1437      21    1425    1431    1452      22    1500    1497    1503       1
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+    1491      29    1479    1488    1494      29    1470    1464    1497       5
+    1470    1479    1488       5    1464    1470    1479      16    1464    1497
+    1500       9    1464    1497    1503      10    1458    1464    1470      21
+    1458    1464    1497      22    1530    1527    1533       1    1527    1533
+    1539       3    1515    1509    1527       5    1509    1527    1530       9
+    1509    1527    1533      10    1503    1509    1515      21    1503    1509
+    1527      22    1563    1560    1566       1    1560    1566    1572       3
+    1545    1539    1560       5    1539    1545    1554      26    1539    1560
+    1563       9    1539    1560    1566      10    1533    1539    1545      21
+    1533    1539    1560      22    1614    1611    1617       1    1611    1617
+    1623       3    1587    1596    1599      32    1578    1572    1611       5
+    1578    1587    1596      33    1572    1578    1587      16    1572    1611
+    1614       9    1572    1611    1617      10    1566    1572    1578      21
+    1566    1572    1611      22    1665    1662    1668       1    1662    1668
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+    1629    1638    1647      33    1623    1629    1638      16    1623    1662
+    1665       9    1623    1662    1668      10    1617    1623    1629      21
+    1617    1623    1662      22    1686    1683    1689       1    1683    1689
+    1695       3    1674    1683    1686       9    1674    1683    1689      10
+    1668    1674    1683      22    1743    1740    1746       1    1740    1746
+    1752       3    1716    1710    1728      16    1701    1695    1740       5
+    1701    1710    1716      16    1701    1710    1728      16    1695    1701
+    1710      16    1695    1740    1743       9    1695    1740    1746      10
+    1689    1695    1701      21    1689    1695    1740      22    1800    1797
+    1803       1    1797    1803    1809       3    1773    1767    1785      16
+    1758    1752    1797       5    1758    1767    1773      16    1758    1767
+    1785      16    1752    1758    1767      16    1752    1797    1800       9
+    1752    1797    1803      10    1746    1752    1758      21    1746    1752
+    1797      22    1842    1839    1845       1    1839    1845    1851       3
+    1821    1815    1833      26    1815    1809    1839       5    1809    1815
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+%FLAG DIHEDRALS_INC_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
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+%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
+%FORMAT(10I8)                                                                   
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+%FLAG EXCLUDED_ATOMS_LIST                                                       
+%FORMAT(10I8)                                                                   
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+%FLAG HBOND_ACOEF                                                               
+%FORMAT(5E16.8)                                                                 
+
+%FLAG HBOND_BCOEF                                                               
+%FORMAT(5E16.8)                                                                 
+
+%FLAG HBCUT                                                                     
+%FORMAT(5E16.8)                                                                 
+
+%FLAG AMBER_ATOM_TYPE                                                           
+%FORMAT(20a4)                                                                   
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+%FLAG TREE_CHAIN_CLASSIFICATION                                                 
+%FORMAT(20a4)                                                                   
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M   E   M   E   3   E   E   3   
+E   3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   S   E   
+M   E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   
+E   M   E   M   E   3   E   3   E   E   E   S   E   M   E   M   E   M   E   3   
+E   E   E   M   E   M   E   M   E   3   E   E   B   E   E   M   E   M   E   M   
+E   3   E   E   3   E   E   B   E   B   E   E   M   E   M   E   M   E   3   E   
+E   3   E   E   S   3   E   E   E   M   E   M   E   M   E   3   E   3   E   E   
+E   3   E   E   E   M   E   M   E   M   E   3   E   E   S   E   M   E   M   E   
+M   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   3   E   E   
+E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   3   E   E   E   
+3   E   E   E   M   E   M   E   M   E   3   E   E   B   E   E   M   E   M   E   
+M   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   E   B   E   
+E   M   E   M   3   E   E   3   E   E   B   E   E   M   E   M   E   M   3   E   
+E   3   E   E   B   E   E   M   E   M   E   M   E   M   E   3   E   3   E   E   
+E   3   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   3   
+E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   B   B   E   B   
+E   B   S   E   S   E   S   E   M   E   M   E   M   E   3   E   E   S   E   M   
+E   M   E   M   E   3   E   E   3   E   E   B   E   E   M   E   M   E   M   E   
+3   E   E   B   B   E   B   E   B   S   E   S   E   S   E   M   E   M   E   M   
+E   3   E   E   B   E   E   M   E   M   3   E   E   3   E   E   B   E   E   M   
+E   M   E   M   E   M   E   3   E   3   E   E   E   S   E   M   E   M   E   M   
+E   3   E   E   3   E   E   3   E   E   B   E   B   B   E   E   B   E   E   M   
+E   M   3   E   E   3   E   E   B   E   E   M   E   M   E   M   E   M   E   3   
+E   E   B   B   E   B   E   B   E   S   E   S   E   M   E   M   E   M   E   3   
+E   E   S   E   M   E   M   E   M   E   3   E   E   3   E   E   B   E   E   M   
+E   M   E   M   E   3   E   E   E   M   E   M   E   M   E   3   E   E   S   E   
+M   E   M   E   M   E   3   E   E   3   E   E   S   3   E   E   E   M   E   M   
+E   M   E   3   E   E   3   E   E   S   3   E   E   E   M   E   M   E   M   E   
+E   M   E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   
+M   E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   
+E   M   E   M   E   3   E   3   E   E   E   S   E   M   E   M   E   M   E   3   
+E   E   B   E   B   E   E   M   E   M   E   M   E   3   E   E   3   E   3   E   
+E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   E   M   E   M   E   
+M   E   3   E   E   B   E   E   M   E   M   E   M   E   3   E   E   3   E   E   
+3   E   E   B   E   B   B   E   E   B   E   E   M   E   M   E   M   E   3   E   
+E   3   E   E   B   E   E   M   E   M   E   M   E   3   E   E   3   E   3   E   
+E   E   3   E   E   E   M   E   M   E   M   E   3   E   3   E   E   E   3   E   
+E   E   M   E   M   E   M   E   3   E   E   B   E   S   E   B   E   B   E   M   
+E   M   E   M   E   3   E   E   3   E   E   S   3   E   E   E   M   E   M   E   
+M   E   3   E   3   E   E   E   3   E   E   3   E   E   E   M   E   M   E   M   
+E   3   E   E   B   E   B   E   E   M   E   M   E   M   E   3   E   E   B   B   
+E   B   E   S   B   E   B   E   B   E   S   E   E   M   E   M   E   M   E   3   
+E   E   E   M   E   M   E   M   E   3   E   E   3   E   E   3   E   E   3   E   
+E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   E   3   E   E   
+B   E   B   B   E   E   B   E   E   M   E   M   E   M   E   3   E   3   E   E   
+E   3   E   E   E   M   E   M   3   E   E   3   E   E   B   E   E   M   E   M   
+E   M   E   M   E   E   M   E   M   E   M   E   3   E   E   B   B   E   B   E   
+B   E   S   E   S   E   M   E   M   E   M   E   3   E   3   E   E   E   3   E   
+E   E   M   E   M   E   M   E   3   E   E   B   E   E   M   E   M   E   M   E   
+3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   
+E   3   E   E   E   S   E   M   E   M   E   M   E   3   E   E   3   E   3   E   
+E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   B   E   S   E   B   
+E   B   E   M   E   M   E   M   E   3   E   E   B   E   E   M   E   M   E   M   
+E   3   E   E   3   E   E   B   E   B   E   E   M   E   M   E   M   E   3   E   
+3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   B   E   S   
+E   B   E   B   E   M   E   M   E   M   E   3   E   E   3   E   3   E   E   E   
+3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   
+E   E   E   M   E   M   E   M   E   3   E   E   3   E   E   B   E   E   M   E   
+M   E   M   E   3   E   E   S   E   M   E   M   E   M   E   3   E   E   E   M   
+E   M   E   M   E   3   E   E   B   B   E   B   E   S   B   E   B   E   B   E   
+S   E   E   M   E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   
+E   E   M   E   M   E   M   E   3   E   E   3   E   E   B   E   E   M   E   M   
+E   M   E   3   E   3   E   E   E   3   E   E   3   E   E   E   M   E   M   E   
+M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   M   E   M   
+E   3   E   E   3   E   E   S   3   E   E   E   M   E   M   E   M   E   3   E   
+3   E   E   E   3   E   E   3   E   E   E   M   E   M   E   M   E   E   M   E   
+M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   M   
+E   M   E   3   E   3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   
+E   E   B   B   E   B   E   S   B   E   B   E   B   E   S   E   E   M   E   M   
+E   M   E   3   E   E   3   E   E   3   E   E   B   E   B   B   E   E   B   E   
+E   M   E   M   E   M   E   3   E   E   S   E   M   E   M   E   M   E   3   E   
+E   3   E   E   S   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   
+E   B   E   E   M   E   M   E   M   E   3   E   E   B   E   S   E   B   E   B   
+E   M   E   M   3   E   E   3   E   E   B   E   E   M   E   M   E   M   E   M   
+E   E   M   E   M   E   M   E   3   E   E   3   E   E   3   E   E   3   E   E   
+3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   
+E   E   E   M   E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   
+E   E   M   E   M   E   M   E   3   E   E   B   B   E   B   E   B   E   S   E   
+S   E   M   E   M   E   M   E   3   E   E   E   M   E   M   3   E   E   3   E   
+E   B   E   E   M   E   M   E   M   E   M   E   3   E   E   B   E   B   E   E   
+M   E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   
+E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   
+M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   M   
+E   M   E   3   E   E   B   E   E   M   E   M   E   M   E   3   E   E   3   E   
+E   3   E   E   B   E   B   B   E   E   B   E   E   M   E   M   E   M   E   3   
+E   E   B   E   B   E   E   M   E   M   E   M   E   3   E   E   3   E   E   B   
+E   B   E   E   M   E   M   E   M   E   E   M   E   M   E   M   E   3   E   E   
+3   E   E   3   E   E   3   E   E   3   E   E   E   M   E   M   E   M   E   3   
+E   E   S   E   M   E   M   E   M   E   3   E   3   E   E   E   3   E   E   E   
+M   E   M   E   M   E   3   E   E   3   E   E   B   E   E   M   E   M   E   M   
+E   E   M   E   M   E   M   E   3   E   E   3   E   E   S   3   E   E   E   M   
+E   M   E   M   E   3   E   3   E   E   E   3   E   E   E   M   E   M   E   M   
+E   3   E   E   3   E   E   B   E   E   M   E   M   E   M   E   3   E   3   E   
+E   E   3   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   B   B   
+E   B   E   B   E   S   E   S   E   M   E   M   E   M   E   3   E   E   B   E   
+E   M   E   M   E   M   E   3   E   E   3   E   E   S   3   E   E   E   M   E   
+M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   M   
+E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   M   E   
+M   E   3   E   E   E   M   E   M   E   M   E   3   E   3   E   E   E   S   E   
+M   E   M   E   M   E   3   E   E   S   E   M   E   M   E   M   E   3   E   E   
+S   E   M   E   M   E   M   E   3   E   E   3   E   E   3   E   E   B   E   B   
+B   E   E   B   E   E   M   E   M   E   M   E   3   E   E   B   B   E   B   E   
+B   E   S   E   S   E   M   E   M   E   M   E   3   E   E   3   E   E   3   E   
+E   B   E   B   B   E   E   B   E   E   M   E   M   E   M   E   3   E   E   3   
+E   E   S   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   E   S   
+3   E   E   E   M   E   M   E   M   E   3   E   E   B   E   B   E   E   M   E   
+M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   M   
+E   M   E   3   E   E   3   E   E   B   E   B   E   E   M   E   M   E   M   E   
+E   M   E   M   E   M   E   3   E   E   3   E   E   B   E   E   M   E   M   E   
+M   E   3   E   E   3   E   E   B   E   E   M   E   M   E   M   E   3   E   E   
+B   B   E   B   E   B   E   S   E   S   E   M   E   M   E   M   E   3   E   3   
+E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   S   E   M   E   
+M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   M   
+E   M   E   3   E   E   3   E   E   3   E   E   3   E   E   3   E   E   E   M   
+E   M   E   M   E   3   E   E   S   E   M   E   M   E   M   E   3   E   3   E   
+E   E   3   E   E   3   E   E   E   M   E   M   E   M   E   3   E   3   E   E   
+E   3   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   3   
+E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   3   E   
+E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   B   E   B   E   E   
+M   E   M   E   M   E   3   E   E   S   E   M   E   M   E   M   E   E   M   E   
+M   E   M   E   3   E   3   E   E   E   3   E   E   E   M   E   M   E   M   E   
+3   E   E   B   B   E   B   E   B   S   E   S   E   S   E   M   E   M   E   M   
+E   3   E   3   E   E   E   S   E   M   E   M   E   M   E   3   E   E   B   B   
+E   B   E   B   E   S   E   S   E   M   E   M   E   M   E   3   E   E   3   E   
+3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   S   E   M   
+E   M   E   M   E   3   E   E   S   E   M   E   M   E   M   E   3   E   3   E   
+E   E   S   E   M   E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   
+E   E   E   M   E   M   E   M   E   3   E   E   3   E   E   3   E   E   3   E   
+E   3   E   E   E   M   E   M   E   M   E   3   E   E   S   E   M   E   M   E   
+M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   M   E   M   
+E   3   E   E   3   E   E   B   E   E   M   E   M   E   M   E   3   E   E   3   
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+3   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   B   E   E   M   
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+M   E   3   E   3   E   E   E   3   E   E   3   E   E   E   M   E   M   E   M   
+E   3   E   E   B   E   S   E   B   E   B   E   M   E   M   E   M   E   3   E   
+E   3   E   E   3   E   E   B   E   B   B   E   E   B   E   E   M   E   M   E   
+M   E   3   E   3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   
+E   3   E   3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   
+B   E   E   M   E   M   E   M   E   3   E   E   3   E   E   3   E   E   3   E   
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+3   E   E   E   M   E   M   E   M   E   3   E   3   E   E   E   S   E   M   E   
+M   E   M   E   3   E   E   B   E   E   M   E   M   E   M   E   3   E   3   E   
+E   E   S   E   M   E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   
+E   E   E   M   E   M   E   M   E   3   E   3   E   E   E   3   E   E   3   E   
+E   E   M   E   M   E   M   E   3   E   E   B   E   S   E   B   E   B   E   M   
+E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   
+M   E   M   E   3   E   E   3   E   E   S   3   E   E   E   M   E   M   E   M   
+E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   E   3   E   E   
+3   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   E   M   E   M   
+E   M   E   E   M   E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   
+E   E   E   M   E   M   E   M   E   3   E   3   E   E   E   S   E   M   E   M   
+E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   M   E   
+M   E   3   E   E   3   E   E   B   E   B   E   E   M   E   M   E   M   E   3   
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+3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   3   E   E   E   
+3   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   3   E   
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+3   E   3   E   E   E   3   E   E   3   E   E   E   M   E   M   E   M   E   3   
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+3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   
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+3   E   E   E   M   E   M   E   M   E   3   E   E   S   E   M   E   M   E   M   
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+E   E   E   M   E   M   3   E   E   3   E   E   B   E   E   M   E   M   E   M   
+E   M   E   3   E   E   B   B   E   B   E   B   S   E   S   E   S   E   M   E   
+M   E   M   E   3   E   E   B   E   E   M   E   M   E   M   E   3   E   E   3   
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+3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   3   
+E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   E   B   
+E   E   M   E   M   E   M   E   3   E   E   3   E   E   S   3   E   E   E   M   
+E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   
+M   E   M   E   3   E   E   B   E   E   M   E   M   E   M   E   3   E   E   E   
+M   E   BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+%FLAG JOIN_ARRAY                                                                
+%FORMAT(10I8)                                                                   
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+%FLAG IROTAT                                                                    
+%FORMAT(10I8)                                                                   
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+%FLAG RADIUS_SET                                                                
+%FORMAT(1a80)                                                                   
+H(N)-modified Bondi radii (mbondi2)                                             
+%FLAG RADII                                                                     
+%FORMAT(5E16.8)                                                                 
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+%FORMAT(5E16.8)                                                                 
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