Mercurial > repos > chemteam > mmpbsa_mmgbsa

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,23 @@
+<macros>
+  <token name="@VERSION@">19.11</token>
+  <xml name="requirements">
+    <requirements>
+      <requirement type="package" version="19.11">ambertools</requirement>
+      <yield/>
+    </requirements>
+  </xml>
+  <xml name="citations">
+    <citations>
+      <citation type="doi">10.1002/jcc.20290</citation>
+      <citation type="bibtex">
+        @misc{ambertools, author = {D.A. Case, I.Y. Ben-Shalom, S.R. Brozell, D.S. Cerutti, T.E. Cheatham, III, V.W.D. Cruzeiro, T.A. Darden, R.E. Duke, D. Ghoreishi, M.K. Gilson, H. Gohlke, A.W. Goetz, D. Greene, R Harris, N. Homeyer, S. Izadi, A.
+        Kovalenko, T. Kurtzman, T.S. Lee, S. LeGrand, P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, D.J. Mermelstein, K.M. Merz, Y. Miao, G. Monard, C. Nguyen, H. Nguyen, I. Omelyan, A. Onufriev, F. Pan, R. Qi, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo,
+        J. Shen, C.L. Simmerling, J. Smith, R. Salomon-Ferrer, J. Swails, R.C. Walker, J. Wang, H. Wei, R.M. Wolf, X. Wu, L. Xiao, D.M. York and P.A. Kollman }, year = {2018}, title = {AMBER 2018}, publisher = {University of California, San Francisco}, url =
+        {http://ambermd.org/CiteAmber.php}, }</citation>
+      <yield/>
+    </citations>
+  </xml>
+  <xml name="mmpbsa_citation">
+     <citation type="doi">10.1021/ct300418h</citation>
+  </xml>
+</macros>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/mmpbsa_mmgbsa.xml	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,252 @@
+<tool id="mmpbsa_mmgbsa" name="mmpbsa mmgbsa" version="@VERSION@">
+  <description>- estimate ligand binding affinities
+  </description>
+  <macros>
+    <import>macros.xml</import>
+  </macros>
+  <expand macro="requirements">
+    <requirement type="package" version="2.11.1">jinja2</requirement>
+  </expand>
+  <command detect_errors="exit_code">
+    <![CDATA[
+    python '$mmpbsa_script' '$inputs' &&
+    export AMBERHOME=\$CONDA_PREFIX &&
+    #if $input.simulation.solvatedcomplex:
+        MMPBSA.py -O -i '$parameteroutfile' -sp '$input.simulation.solvatedcomplex' -cp '$input.simulation.complex' -rp '$input.simulation.receptor' -lp '$input.simulation.ligand' -y '$input.simulation.trajcomplex' -o '$resultoutfile' -do '$decompoutfile'
+    #else:
+        MMPBSA.py -O -i '$parameteroutfile' -cp '$input.simulation.complex' -rp '$input.simulation.receptor' -lp '$input.simulation.ligand' -y '$input.simulation.trajcomplex' -o '$resultoutfile' -do '$decompoutfile'
+    #end if
+
+    ]]>
+  </command>
+  <configfiles>
+    <inputs name="inputs"/>
+    <configfile name="mmpbsa_script">
+      <![CDATA[
+
+import os
+import sys
+import json
+
+from jinja2 import Environment, FileSystemLoader
+
+input_json_path = sys.argv[1]
+params = json.load(open(input_json_path, "r"))
+
+
+currentpath = "$__tool_directory__"  # should work generally
+template_environment = Environment(loader=FileSystemLoader(currentpath),lstrip_blocks=True, trim_blocks=True)
+template = template_environment.get_template('template_mmpbsa_mmgbsa.j2')
+print(params)
+
+with open("$parameteroutfile",'w+') as f:
+    f.write(template.render(params))
+
+]]>
+    </configfile>
+  </configfiles>
+  <inputs>
+    <section name="input" title="Input" expanded="true">
+      <conditional name="simulation">
+        <param name="simtype" type="select" label="Single or Multiple Trajectories" help="For a single complex in water choose Single. For complex, receptor and ligand trajectories choose multiple">
+          <option selected="True" value="single">Single Trajectory Protocol (STP)</option>
+          <option value="multiple">Multiple Trajectory Protocol (MTP)</option>
+        </param>
+        <when value="single">
+          <param format="txt" name="ligand" type="data" label="AMBER prmtop input for Ligand"/>
+          <param format="txt" name="receptor" type="data" label="AMBER prmtop input for Receptor"/>
+          <param format="txt" name="complex" type="data" label="AMBER prmtop input for Complex"/>
+          <param format="txt" optional="true" name="solvatedcomplex" type="data" label="AMBER prmtop input for Solvated Complex" help="This is optional. Not required if trajectory already has solvent removed"/>
+          <param format="netcdf" name="trajcomplex" type="data" label="NetCDF trajectory input for Complex" help="Trajectory of the (solvated) complex"/>
+        </when>
+        <when value="multiple">
+          <param format="txt" name="ligand" type="data" label="AMBER prmtop input for Ligand"/>
+          <param format="txt" name="receptor" type="data" label="AMBER prmtop input for Receptor"/>
+          <param format="txt" name="complex" type="data" label="AMBER prmtop input for Complex"/>
+          <param format="txt" optional="true" name="solvatedcomplex" type="data" label="AMBER prmtop input for Solvated Complex" help="This is optional. Not required if trajectory alraeady has solvent removed"/>
+          <param format="netcdf" name="trajligand" type="data" label="NetCDF trajectory input for Ligand"/>
+          <param format="netcdf" name="trajreceptor" type="data" label="NetCDF trajectory input for Receptor"/>
+          <param format="netcdf" name="trajcomplex" type="data" label="NetCDF trajectory input for Complex"/>
+        </when>
+      </conditional>
+    </section>
+    <section name="allparams" title="General parameters" expanded="false">
+      <param name="startframe" type="integer" value="1" label="First frame to analyse" min="1" max="100000000"/>
+      <param name="endframe" type="integer" value="9999999" label="Final frame to analyse" min="1" max="100000000"/>
+      <param name="interval" type="integer" value="1" label="interval between frames analysed" min="1" max="10000"/>
+      <param name="entropy" type="boolean" checked="true" truevalue="1" falsevalue="0" label="quasi-harmonic entropy calculation" help="Calculate the quasi-harmonic entropy"/>
+      <param name="use_sander" type="boolean" checked="false" label="use sander" truevalue="1" falsevalue="0" help="defaults to false (will use sander if needed)."/>
+      <param name="verbose" type="integer" value="2" label="verbosity" min="0" max="3" help="0 - not verbose 3 - ultra verbose"/>
+      <param name="keep_files" type="boolean" checked="false" truevalue="1" falsevalue="0" label="keep additional files" help="defaults to false, no extra files kept"/>
+      <param name="strip_mask" type="text" value=":WAT:Cl-:Na+" label="Strip mask" help="Enter a mask for removing unneeded atoms (water/ions)from the solvated prmtop"/>
+    </section>
+    <section name="calcdetails" title="Details of calculation and parameters" expanded="true">
+      <conditional name="gbcalc">
+        <param name="calctype" type="select" label="General Born calculation" help="Choose carry out General Born Calculation">
+          <option selected="True" value="yes">yes</option>
+          <option value="no">no</option>
+        </param>
+        <when value="yes">
+          <param name="igb" type="integer" value="5" label="igb GB model" min="0" max="7" help="5 - default"/>
+          <param name="saltcon" type="float" value="0.150" label="Salt Concentration (M)" min="0.0" max="2.0"/>
+        </when>
+        <when value="no"></when>
+      </conditional>
+      <conditional name="pbcalc">
+        <param name="calctype" type="select" label="Poisson Boltzman calculation" help="Choose carry out Poisson Boltzman Calculation">
+          <option value="yes">yes</option>
+          <option selected="True" value="no">no</option>
+        </param>
+        <when value="yes">
+          <param name="istrng" type="float" value="0.15" label="Ionic Strength (M)" min="0.0" max="2.0"/>
+          <param name="fillratio" type="float" value="4.0" label="Fill ratio" help="The ratio between the longest dimension of the rectangular finite-difference grid and that of the solute" min="0.0" max="10.0"/>
+          <param name="inp" type="integer" value="1" label="Nonpolar solvation method" min="1" max="2" help="1 - default"/>
+          <param name="radiopt" type="integer" value="0" label="Use optimized radii?" min="0" max="2" help="0 - default do not use these"/>
+        </when>
+        <when value="no"></when>
+      </conditional>
+      <conditional name="decomposition">
+        <param name="decomposition" type="select" label="Decomposition Analysis" help="Choose to carry out decomposition analysis">
+          <option selected="True" value="yes">yes</option>
+          <option value="no">no</option>
+        </param>
+        <when value="yes">
+          <param name="csv_format" type="boolean" checked="true" truevalue="1" falsevalue="0" label="CSV format" help="Defaults to true, CSV format. Choose false for unformatted text output"/>
+          <param name="dec_verbose" type="integer" value="1" label="Decomposition Verbosity" min="0" max="2" help="choose how verbose the output is. 0 - not verbose, 2- very verbose"/>
+          <param name="idecomp" type="integer" value="1" label="Energy Decomposition Scheme" min="1" max="4" help="choose an energy decomposition scheme. 1 - 2 - 3 - 4"/>
+        </when>
+        <when value="no"></when>
+      </conditional>
+    </section>
+  </inputs>
+  <outputs>
+    <data format="txt" name="resultoutfile" label="${tool.name}: Statistics"/>
+    <data format="txt" name="decompoutfile" label="${tool.name}: Decomposition Statistics"/>
+    <data format="txt" name="parameteroutfile" label="${tool.name}: parameter output"/>
+  </outputs>
+  <tests>
+    <test>
+      <param name="ligand" value="ligand.prmtop" ftype="txt"/>
+      <param name="receptor" value="receptor.prmtop" ftype="txt"/>
+      <param name="complex" value="complex.prmtop" ftype="txt"/>
+      <param name="trajcomplex" value="1err_desolvated_mini.nc" ftype="netcdf"/>
+      <conditional name="allparams">
+        <param name="entropy" value="false"/>
+      </conditional>
+      <conditional name="gbcalc">
+        <param name="calctype" value="yes"/>
+        <param name="igb" value="2"/>
+        <param name="saltcon" value="0.100"/>
+      </conditional>
+      <conditional name="decomposition">
+        <param name="decomposition" value="no"/>
+      </conditional>
+      <output name="resultoutfile">
+        <assert_contents>
+          <has_text text="GENERALIZED BORN:"/>
+          <has_text text="DELTA TOTAL                -53."/>
+        </assert_contents>
+      </output>
+    </test>
+    <test>
+      <param name="ligand" value="ligand.prmtop" ftype="txt"/>
+      <param name="receptor" value="receptor.prmtop" ftype="txt"/>
+      <param name="complex" value="complex.prmtop" ftype="txt"/>
+      <param name="trajcomplex" value="1err_desolvated_mini.nc" ftype="netcdf"/>
+      <conditional name="allparams">
+        <param name="startframe" value="1"/>
+        <param name="endframe" value="1"/>
+        <param name="entropy" value="false"/>
+      </conditional>
+      <conditional name="gbcalc">
+        <param name="calctype" value="yes"/>
+        <param name="igb" value="2"/>
+        <param name="saltcon" value="0.100"/>
+      </conditional>
+      <conditional name="pbcalc">
+        <param name="calctype" value="yes"/>
+        <param name="istrng" value="0.100"/>
+      </conditional>
+      <conditional name="decomposition">
+        <param name="decomposition" value="yes"/>
+      </conditional>
+      <output name="resultoutfile">
+        <assert_contents>
+          <has_text text="GENERALIZED BORN:"/>
+          <has_text text="DELTA TOTAL                -56."/>
+          <has_text text="POISSON BOLTZMANN:"/>
+          <has_text text="DELTA TOTAL                -47"/>
+        </assert_contents>
+      </output>
+      <output name="decompoutfile">
+        <assert_contents>
+          <has_text text="idecomp = 1: Per-residue decomp adding 1-4 interactions to Internal"/>
+          <has_text text="HIE 240,R HIE 240"/>
+          <has_text text="RAL 241,L RAL   1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0"/>
+        </assert_contents>
+      </output>
+    </test>
+  </tests>
+  <help>
+    <![CDATA[
+    .. class:: infomark
+
+    **What it does**
+
+    This tool calculates the Molecular Mechanics Poisson-Boltzman Surface Area (MMPBSA) which is an estimate of the binding free energy between a ligand and a receptor.
+
+    .. class:: infomark
+
+    **How it works**
+
+    Prior to using this tool simulations of the ligand complexed with the receptor must be run. This tool, which wraps AmberTools will need a prmtop (Amber style parameter topology file for the receptor, ligand and the complex) and the trajectory in netCDF format.
+
+    - Single Trajectory Estimate: A simulation of the complex in water is run in advance. The trajectory of this complex is used to estimate the MMPBSA or MMGBSA depending on the options chosen. A General Born (GB) calculation is recommended as this calculation finishes quickly.
+    - Multiple Trajectory Estimate: A simulation of the complex in water, the receptor in water and the ligand in water are run in advance. This is useful the ligand is expected to have a significantly different conformation in solution vs in the complex. The trajectory of this complex is used to estimate the MMPBSA or MMGBSA depending on the options chosen. A General Born (GB) calculation is recommended as this calculation finishes quickly.
+
+    .. class:: infomark
+
+    **Outputs created**
+
+    - The statistics file which includes all information about the frames analysed and average energies. The DELTA G binding is estimated. If negative this is a favourable binding. Note that by default the entropy contribution to binding (unfavourable) is not calculated. A normal mode analysis is needed.
+    - The decomposition file contains a breakdown of each residues contribution to the energy. For example using the default Energy Decomposition Scheme (1) the interaction of each residue with the rest of the system is calculated and listed.
+    - The parameter file contains the input parameters passed from Galaxy to MMPBSA.py in the expected MMPBSA input format.
+
+    .. class:: infomark
+
+    **User guide and documentation**
+
+    - The `AmberTools Manual`_
+    - The `Amber Tutorial`_ on using MMPBSA.py
+    - There are many more complex flags available. This Galaxy wrapper only supports GB and PB binding free energies and decomposition. Parallel calculations are not supported at present.
+    - This Galaxy tool is based on MMPBSA.py. More details on options that are not details in the Manual and Tutorials can be found in the code - see "$CONDA_PREFIX/lib/python3.7/site-packages/MMPBSA_mods/input_parser.py" and "$CONDA_PREFIX/lib/python3.7/site-packages/MMPBSA_mods/main.py".
+
+    .. class:: infomark
+
+    **Test data**
+
+    - The test data for this tool comes from an `Amber Tutorial`_ and the original dataset_ is available.
+    - For convenience, water has been stripped from the .mdcrd trajectory and this has been converted to netcdf format.
+
+    .. code-block:: python
+
+      import mdtraj as md
+      traj = md.load('1err_prod.mdcrd', top='1err.solvated.prmtop')
+      topology = traj.topology
+      atoms_to_keep = topology.select('not water')
+      traj.restrict_atoms(atoms_to_keep)
+      traj.save('1err_desolvated.nc')
+      traj[0:2].save('1err_desolvated_mini.nc')
+
+
+    .. _`Amber Tutorial`: http://ambermd.org/tutorials/advanced/tutorial3/py_script/index.htm
+    .. _`AmberTools Manual`: https://ambermd.org/doc12/Amber18.pdf
+    .. _dataset: http://ambermd.org/tutorials/advanced/tutorial3/py_script/files/Est_Rec_top_mdcrd.tgz
+
+
+    ]]>
+  </help>
+  <expand macro="citations">
+    <expand macro="mmpbsa_citation"/>
+  </expand>
+</tool>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/template_mmpbsa_mmgbsa.j2	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,22 @@
+# Template for mmpbsa in Galaxy
+#
+&general
+startframe={{ allparams.startframe }}, endframe={{ allparams.endframe }}, interval={{ allparams.interval }},
+verbose={{ allparams.verbose }}, keep_files={{ allparams.keep_files | int }}, strip_mask={{ allparams.strip_mask }}, use_sander={{ allparams.use_sander | int }}, entropy={{ allparams.entropy | int }}
+/
+{% if calcdetails.gbcalc.calctype == 'yes' %}
+&gb
+igb={{ calcdetails.gbcalc.igb }}, saltcon={{ calcdetails.gbcalc.saltcon }}
+/
+{% endif %}
+{% if calcdetails.pbcalc.calctype == 'yes' %}
+&pb
+istrng={{ calcdetails.pbcalc.istrng }}, fillratio={{ calcdetails.pbcalc.fillratio }}, inp={{ calcdetails.pbcalc.inp }},radiopt={{ calcdetails.pbcalc.radiopt }}
+/
+{% endif %}
+{% if calcdetails.decomposition.decomposition == 'yes' %}
+&decomp
+csv_format={{ calcdetails.decomposition.csv_format | int }}, dec_verbose={{ calcdetails.decomposition.dec_verbose }}, idecomp={{ calcdetails.decomposition.idecomp }},
+/
+{% endif %}
+
Binary file test-data/1err_desolvated_mini.nc has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/JZ4.mol2	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,52 @@
+@<TRIPOS>MOLECULE
+/data/dnb02/galaxy_db/files/009/501/dataset_9501918.dat
+ 22 22 0 0 0
+SMALL
+GASTEIGER
+
+@<TRIPOS>ATOM
+      1  C4         0.7939    1.3702    2.1983 C.3   167  JZ4167     -0.0650
+      2  C7         6.5984    0.4172    2.4451 C.ar  167  JZ4167     -0.0613
+      3  C8         7.3182    0.9119    1.3612 C.ar  167  JZ4167     -0.0583
+      4  C9         6.6461    1.3322    0.2147 C.ar  167  JZ4167     -0.0199
+      5  C10        5.2522    1.2617    0.1608 C.ar  167  JZ4167      0.1200
+      6  C11        5.2053    0.3427    2.3837 C.ar  167  JZ4167     -0.0551
+      7  C12        4.5084    0.7745    1.2426 C.ar  167  JZ4167     -0.0060
+      8  C13        3.0004    0.6682    1.1973 C.3   167  JZ4167     -0.0245
+      9  C14        2.3079    1.4796    2.2975 C.3   167  JZ4167     -0.0518
+     10  OAB        4.5987    1.6713   -0.9677 O.3   167  JZ4167     -0.5065
+     11 H           0.3197    1.9287    3.0114 H     167  JZ4167      0.0230
+     12 H           0.4705    0.3267    2.2700 H     167  JZ4167      0.0230
+     13 H           0.4322    1.7786    1.2494 H     167  JZ4167      0.0230
+     14 H           7.1195    0.0849    3.3395 H     167  JZ4167      0.0618
+     15 H           8.4028    0.9664    1.4088 H     167  JZ4167      0.0619
+     16 H           7.2222    1.7087   -0.6246 H     167  JZ4167      0.0654
+     17 H           4.6638   -0.0590    3.2368 H     167  JZ4167      0.0621
+     18 H           2.7296   -0.3918    1.2845 H     167  JZ4167      0.0314
+     19 H           2.6172    0.9976    0.2247 H     167  JZ4167      0.0314
+     20 H           2.6004    2.5342    2.2276 H     167  JZ4167      0.0266
+     21 H           2.6177    1.1288    3.2886 H     167  JZ4167      0.0266
+     22 H           5.2561    1.9626   -1.6199 H     167  JZ4167      0.2921
+@<TRIPOS>BOND
+     1     4     3   ar
+     2     4     5   ar
+     3     3     2   ar
+     4    10     5    1
+     5     5     7   ar
+     6     2     6   ar
+     7     7     6   ar
+     8     7     8    1
+     9     8     9    1
+    10     9     1    1
+    11     1    11    1
+    12     1    12    1
+    13     1    13    1
+    14     2    14    1
+    15     3    15    1
+    16     4    16    1
+    17     6    17    1
+    18     8    18    1
+    19     8    19    1
+    20     9    20    1
+    21     9    21    1
+    22    10    22    1
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA.mol2	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,61 @@
+@<TRIPOS>MOLECULE
+LigA
+24 24 1 0 0
+SMALL
+USER_CHARGES
+
+
+@<TRIPOS>ATOM
+  1 C       49.2110    26.9920    85.5530 C.2   1 <1>  -0.3000
+  2 H       49.1050    28.0330    85.7020 H     1 <1>   0.1500
+  3 H       48.8320    26.6060    84.6410 H     1 <1>   0.1500
+  4 C       49.8460    26.1960    86.4430 C.2   1 <1>  -0.1733
+  5 C       50.0590    24.7460    86.2630 C.2   1 <1>   1.0500
+  6 O       50.4810    24.0440    87.2160 O.co2 1 <1>  -0.9000
+  7 O       49.8330    24.2110    85.1490 O.co2 1 <1>  -0.9000
+  8 O       50.3730    26.8140    87.5890 O.3   1 <1>  -0.3567
+  9 C       51.7280    27.3660    87.5930 C.3   1 <1>   0.3382
+ 10 H       51.8840    27.9250    88.5040 H     1 <1>   0.0800
+ 11 C       51.8170    28.2920    86.3980 C.2   1 <1>  -0.2882
+ 12 H       51.3990    29.2560    86.5300 H     1 <1>   0.1500
+ 13 C       52.1840    27.8630    85.1670 C.2   1 <1>  -0.2500
+ 14 C       52.8190    26.5610    85.0450 C.2   1 <1>  -0.1500
+ 15 H       53.0370    26.2220    84.0630 H     1 <1>   0.1500
+ 16 C       53.1170    25.8090    86.1190 C.2   1 <1>  -0.2882
+ 17 H       53.5700    24.8590    86.0130 H     1 <1>   0.1500
+ 18 C       52.7610    26.1980    87.5410 C.3   1 <1>   0.3382
+ 19 H       52.3530    25.3480    88.0710 H     1 <1>   0.0800
+ 20 O       54.0020    26.6280    88.1730 O.3   1 <1>  -0.6800
+ 21 H       54.4570    27.1880    87.5220 H     1 <1>   0.4000
+ 22 C       51.9410    28.6780    83.9640 C.2   1 <1>   1.0500
+ 23 O       51.9100    29.9280    84.0860 O.co2 1 <1>  -0.9000
+ 24 O       51.8570    28.1570    82.8230 O.co2 1 <1>  -0.9000
+@<TRIPOS>BOND
+  1   1   2  1
+  2   1   3  1
+  3   1   4  2
+  4   4   5  1
+  5   4   8  1
+  6   5   6  ar
+  7   5   7  ar
+  8   8   9  1
+  9   9  10  1
+ 10   9  11  1
+ 11   9  18  1
+ 12  11  12  1
+ 13  11  13  2
+ 14  13  14  1
+ 15  13  22  1
+ 16  14  15  1
+ 17  14  16  2
+ 18  16  17  1
+ 19  16  18  1
+ 20  18  19  1
+ 21  18  20  1
+ 22  20  21  1
+ 23  22  23  ar
+ 24  22  24  ar
+@<TRIPOS>SUBSTRUCTURE
+  1 ****  13 GROUP 4 **** **** 0
+
+# MOE 2016.08 (io_trps.svl 2016.04)
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA.pdb	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,26 @@
+CRYST1    0.000    0.000    0.000  90.00  90.00  90.00 P 1           1
+ATOM      1  C   <1> X   1      49.211  26.992  85.553  0.00  0.00
+ATOM      2  H   <1> X   1      49.105  28.033  85.702  0.00  0.00
+ATOM      3  H   <1> X   1      48.832  26.606  84.641  0.00  0.00
+ATOM      4  C   <1> X   1      49.846  26.196  86.443  0.00  0.00
+ATOM      5  C   <1> X   1      50.059  24.746  86.263  0.00  0.00
+ATOM      6  O   <1> X   1      50.481  24.044  87.216  0.00  0.00
+ATOM      7  O   <1> X   1      49.833  24.211  85.149  0.00  0.00
+ATOM      8  O   <1> X   1      50.373  26.814  87.589  0.00  0.00
+ATOM      9  C   <1> X   1      51.728  27.366  87.593  0.00  0.00
+ATOM     10  H   <1> X   1      51.884  27.925  88.504  0.00  0.00
+ATOM     11  C   <1> X   1      51.817  28.292  86.398  0.00  0.00
+ATOM     12  H   <1> X   1      51.399  29.256  86.530  0.00  0.00
+ATOM     13  C   <1> X   1      52.184  27.863  85.167  0.00  0.00
+ATOM     14  C   <1> X   1      52.819  26.561  85.045  0.00  0.00
+ATOM     15  H   <1> X   1      53.037  26.222  84.063  0.00  0.00
+ATOM     16  C   <1> X   1      53.117  25.809  86.119  0.00  0.00
+ATOM     17  H   <1> X   1      53.570  24.859  86.013  0.00  0.00
+ATOM     18  C   <1> X   1      52.761  26.198  87.541  0.00  0.00
+ATOM     19  H   <1> X   1      52.353  25.348  88.071  0.00  0.00
+ATOM     20  O   <1> X   1      54.002  26.628  88.173  0.00  0.00
+ATOM     21  H   <1> X   1      54.457  27.188  87.522  0.00  0.00
+ATOM     22  C   <1> X   1      51.941  28.678  83.964  0.00  0.00
+ATOM     23  O   <1> X   1      51.910  29.928  84.086  0.00  0.00
+ATOM     24  O   <1> X   1      51.857  28.157  82.823  0.00  0.00
+END
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_output.mol2	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+MOL
+   24    24     1     0     0
+SMALL
+bcc
+
+
+@<TRIPOS>ATOM
+      1 C           49.2110    26.9920    85.5530 c2         1 MOL      -0.311000
+      2 H           49.1050    28.0330    85.7020 ha         1 MOL       0.109500
+      3 H1          48.8320    26.6060    84.6410 ha         1 MOL       0.109500
+      4 C1          49.8460    26.1960    86.4430 ce         1 MOL       0.022900
+      5 C2          50.0590    24.7460    86.2630 ce         1 MOL       0.384200
+      6 O           50.4810    24.0440    87.2160 o          1 MOL      -0.575500
+      7 O1          49.8330    24.2110    85.1490 o          1 MOL      -0.575500
+      8 O2          50.3730    26.8140    87.5890 os         1 MOL      -0.351900
+      9 C3          51.7280    27.3660    87.5930 c3         1 MOL       0.157300
+     10 H2          51.8840    27.9250    88.5040 h1         1 MOL       0.051700
+     11 C4          51.8170    28.2920    86.3980 c2         1 MOL      -0.174200
+     12 H3          51.3990    29.2560    86.5300 ha         1 MOL       0.141000
+     13 C5          52.1840    27.8630    85.1670 ce         1 MOL      -0.149200
+     14 C6          52.8190    26.5610    85.0450 ce         1 MOL      -0.081000
+     15 H4          53.0370    26.2220    84.0630 ha         1 MOL       0.142000
+     16 C7          53.1170    25.8090    86.1190 c2         1 MOL      -0.248200
+     17 H5          53.5700    24.8590    86.0130 ha         1 MOL       0.104000
+     18 C8          52.7610    26.1980    87.5410 c3         1 MOL       0.131300
+     19 H6          52.3530    25.3480    88.0710 h1         1 MOL       0.151700
+     20 O3          54.0020    26.6280    88.1730 oh         1 MOL      -0.611800
+     21 H7          54.4570    27.1880    87.5220 ho         1 MOL       0.374000
+     22 C9          51.9410    28.6780    83.9640 ce         1 MOL       0.376200
+     23 O4          51.9100    29.9280    84.0860 o          1 MOL      -0.587000
+     24 O5          51.8570    28.1570    82.8230 o          1 MOL      -0.587000
+@<TRIPOS>BOND
+     1     1     2 1
+     2     1     3 1
+     3     1     4 2
+     4     4     5 1
+     5     4     8 1
+     6     5     6 2
+     7     5     7 1
+     8     8     9 1
+     9     9    10 1
+    10     9    11 1
+    11     9    18 1
+    12    11    12 1
+    13    11    13 2
+    14    13    14 1
+    15    13    22 1
+    16    14    15 1
+    17    14    16 2
+    18    16    17 1
+    19    16    18 1
+    20    18    19 1
+    21    18    20 1
+    22    20    21 1
+    23    22    23 2
+    24    22    24 1
+@<TRIPOS>SUBSTRUCTURE
+     1 MOL         1 TEMP              0 ****  ****    0 ROOT
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_output.pdb	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,24 @@
+ATOM      1  C   MOL     1      49.211  26.992  85.553  1.00  0.00           C
+ATOM      2  H   MOL     1      49.105  28.033  85.702  1.00  0.00           H
+ATOM      3  H1  MOL     1      48.832  26.606  84.641  1.00  0.00           H
+ATOM      4  C1  MOL     1      49.846  26.196  86.443  1.00  0.00           C
+ATOM      5  C2  MOL     1      50.059  24.746  86.263  1.00  0.00           C
+ATOM      6  O   MOL     1      50.481  24.044  87.216  1.00  0.00           O
+ATOM      7  O1  MOL     1      49.833  24.211  85.149  1.00  0.00           O
+ATOM      8  O2  MOL     1      50.373  26.814  87.589  1.00  0.00           O
+ATOM      9  C3  MOL     1      51.728  27.366  87.593  1.00  0.00           C
+ATOM     10  H2  MOL     1      51.884  27.925  88.504  1.00  0.00           H
+ATOM     11  C4  MOL     1      51.817  28.292  86.398  1.00  0.00           C
+ATOM     12  H3  MOL     1      51.399  29.256  86.530  1.00  0.00           H
+ATOM     13  C5  MOL     1      52.184  27.863  85.167  1.00  0.00           C
+ATOM     14  C6  MOL     1      52.819  26.561  85.045  1.00  0.00           C
+ATOM     15  H4  MOL     1      53.037  26.222  84.063  1.00  0.00           H
+ATOM     16  C7  MOL     1      53.117  25.809  86.119  1.00  0.00           C
+ATOM     17  H5  MOL     1      53.570  24.859  86.013  1.00  0.00           H
+ATOM     18  C8  MOL     1      52.761  26.198  87.541  1.00  0.00           C
+ATOM     19  H6  MOL     1      52.353  25.348  88.071  1.00  0.00           H
+ATOM     20  O3  MOL     1      54.002  26.628  88.173  1.00  0.00           O
+ATOM     21  H7  MOL     1      54.457  27.188  87.522  1.00  0.00           H
+ATOM     22  C9  MOL     1      51.941  28.678  83.964  1.00  0.00           C
+ATOM     23  O4  MOL     1      51.910  29.928  84.086  1.00  0.00           O
+ATOM     24  O5  MOL     1      51.857  28.157  82.823  1.00  0.00           O
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_output.txt	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,21 @@
+Remark line goes here
+MASS
+
+BOND
+
+ANGLE
+
+DIHE
+
+IMPROPER
+c2-ha-c2-ha         1.1          180.0         2.0          Using the default value
+c2-c2-c2-os         1.1          180.0         2.0          Using the default value
+c2-o -c2-o          1.1          180.0         2.0          Using the default value
+c2-c3-c2-ha         1.1          180.0         2.0          Using the default value
+c2-c2-c2-c2         1.1          180.0         2.0          Using the default value
+c2-c2-c2-ha         1.1          180.0         2.0          Using the default value
+
+NONBON
+
+
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_prmchk.mol2	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+MOL
+   24    24     1     0     0
+SMALL
+bcc
+
+
+@<TRIPOS>ATOM
+      1 C           49.2110    26.9920    85.5530 c2         1 MOL      -0.412000
+      2 H           49.1050    28.0330    85.7020 ha         1 MOL       0.190500
+      3 H1          48.8320    26.6060    84.6410 ha         1 MOL       0.190500
+      4 C1          49.8460    26.1960    86.4430 c2         1 MOL       0.290000
+      5 C2          50.0590    24.7460    86.2630 c2         1 MOL       0.448000
+      6 O           50.4810    24.0440    87.2160 o          1 MOL      -0.224000
+      7 O1          49.8330    24.2110    85.1490 o          1 MOL      -0.224000
+      8 O2          50.3730    26.8140    87.5890 os         1 MOL      -0.260000
+      9 C3          51.7280    27.3660    87.5930 c3         1 MOL      -0.040000
+     10 H2          51.8840    27.9250    88.5040 h1         1 MOL       0.169000
+     11 C4          51.8170    28.2920    86.3980 c2         1 MOL      -0.190000
+     12 H3          51.3990    29.2560    86.5300 ha         1 MOL       0.188000
+     13 C5          52.1840    27.8630    85.1670 c2         1 MOL       0.171000
+     14 C6          52.8190    26.5610    85.0450 c2         1 MOL      -0.190000
+     15 H4          53.0370    26.2220    84.0630 ha         1 MOL       0.188000
+     16 C7          53.1170    25.8090    86.1190 c2         1 MOL      -0.040000
+     17 H5          53.5700    24.8590    86.0130 ha         1 MOL       0.169000
+     18 C8          52.7610    26.1980    87.5410 c3         1 MOL      -0.003000
+     19 H6          52.3530    25.3480    88.0710 h1         1 MOL       0.221000
+     20 O3          54.0020    26.6280    88.1730 oh         1 MOL      -0.280000
+     21 H7          54.4570    27.1880    87.5220 ho         1 MOL       0.215000
+     22 C9          51.9410    28.6780    83.9640 c2         1 MOL       0.366000
+     23 O4          51.9100    29.9280    84.0860 o          1 MOL      -0.472500
+     24 O5          51.8570    28.1570    82.8230 o          1 MOL      -0.472500
+@<TRIPOS>BOND
+     1     1     2 1
+     2     1     3 1
+     3     1     4 1
+     4     4     5 1
+     5     4     8 1
+     6     5     6 1
+     7     5     7 1
+     8     8     9 1
+     9     9    10 1
+    10     9    11 1
+    11     9    18 1
+    12    11    12 1
+    13    11    13 1
+    14    13    14 1
+    15    13    22 1
+    16    14    15 1
+    17    14    16 1
+    18    16    17 1
+    19    16    18 1
+    20    18    19 1
+    21    18    20 1
+    22    20    21 1
+    23    22    23 1
+    24    22    24 1
+@<TRIPOS>SUBSTRUCTURE
+     1 MOL         1 TEMP              0 ****  ****    0 ROOT
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/base_GMX.gro	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,25 @@
+base6_GMX.gro created by acpype (v: 2018-04-24T22:34:57UTC) on Tue Jun 11 14:15:01 2019
+ 22
+    1  JZ4   C4    1   0.079   0.137   0.220
+    1  JZ4   C7    2   0.660   0.042   0.244
+    1  JZ4   C8    3   0.732   0.091   0.136
+    1  JZ4   C9    4   0.665   0.133   0.022
+    1  JZ4  C10    5   0.525   0.126   0.016
+    1  JZ4  C11    6   0.521   0.034   0.238
+    1  JZ4  C12    7   0.451   0.077   0.124
+    1  JZ4  C13    8   0.300   0.067   0.120
+    1  JZ4  C14    9   0.231   0.148   0.230
+    1  JZ4  OAB   10   0.460   0.167  -0.097
+    1  JZ4    H   11   0.032   0.193   0.301
+    1  JZ4   H1   12   0.047   0.033   0.227
+    1  JZ4   H2   13   0.043   0.178   0.125
+    1  JZ4   H3   14   0.712   0.009   0.334
+    1  JZ4   H4   15   0.840   0.097   0.141
+    1  JZ4   H5   16   0.722   0.171  -0.062
+    1  JZ4   H6   17   0.466  -0.006   0.324
+    1  JZ4   H7   18   0.273  -0.039   0.128
+    1  JZ4   H8   19   0.262   0.100   0.023
+    1  JZ4   H9   20   0.260   0.253   0.223
+    1  JZ4  H10   21   0.262   0.113   0.329
+    1  JZ4  H11   22   0.526   0.196  -0.162
+   16.16600     5.85200     9.92000
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/base_GMX.itp	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,218 @@
+; base_GMX.itp created by acpype (v: 2019-03-22T14:36:00UTC) on Fri May 31 15:21:44 2019
+
+[ atomtypes ]
+;name   bond_type     mass     charge   ptype   sigma         epsilon       Amb
+ c3       c3          0.00000  0.00000   A     3.39967e-01   4.57730e-01 ; 1.91  0.1094
+ ca       ca          0.00000  0.00000   A     3.39967e-01   3.59824e-01 ; 1.91  0.0860
+ oh       oh          0.00000  0.00000   A     3.06647e-01   8.80314e-01 ; 1.72  0.2104
+ hc       hc          0.00000  0.00000   A     2.64953e-01   6.56888e-02 ; 1.49  0.0157
+ ha       ha          0.00000  0.00000   A     2.59964e-01   6.27600e-02 ; 1.46  0.0150
+ ho       ho          0.00000  0.00000   A     0.00000e+00   0.00000e+00 ; 0.00  0.0000
+
+[ moleculetype ]
+;name            nrexcl
+ base             3
+
+[ atoms ]
+;   nr  type  resi  res  atom  cgnr     charge      mass       ; qtot   bond_type
+     1   c3     1   JZ4    C4    1    -0.093100     12.01000 ; qtot -0.093
+     2   ca     1   JZ4    C7    2    -0.162000     12.01000 ; qtot -0.255
+     3   ca     1   JZ4    C8    3    -0.095000     12.01000 ; qtot -0.350
+     4   ca     1   JZ4    C9    4    -0.211000     12.01000 ; qtot -0.561
+     5   ca     1   JZ4   C10    5     0.124100     12.01000 ; qtot -0.437
+     6   ca     1   JZ4   C11    6    -0.099000     12.01000 ; qtot -0.536
+     7   ca     1   JZ4   C12    7    -0.098300     12.01000 ; qtot -0.634
+     8   c3     1   JZ4   C13    8    -0.032100     12.01000 ; qtot -0.666
+     9   c3     1   JZ4   C14    9    -0.075400     12.01000 ; qtot -0.742
+    10   oh     1   JZ4   OAB   10    -0.500101     16.00000 ; qtot -1.242
+    11   hc     1   JZ4     H   11     0.032700      1.00800 ; qtot -1.209
+    12   hc     1   JZ4    H1   12     0.032700      1.00800 ; qtot -1.177
+    13   hc     1   JZ4    H2   13     0.032700      1.00800 ; qtot -1.144
+    14   ha     1   JZ4    H3   14     0.133000      1.00800 ; qtot -1.011
+    15   ha     1   JZ4    H4   15     0.132000      1.00800 ; qtot -0.879
+    16   ha     1   JZ4    H5   16     0.132000      1.00800 ; qtot -0.747
+    17   ha     1   JZ4    H6   17     0.134000      1.00800 ; qtot -0.613
+    18   hc     1   JZ4    H7   18     0.055700      1.00800 ; qtot -0.557
+    19   hc     1   JZ4    H8   19     0.055700      1.00800 ; qtot -0.501
+    20   hc     1   JZ4    H9   20     0.041700      1.00800 ; qtot -0.460
+    21   hc     1   JZ4   H10   21     0.041700      1.00800 ; qtot -0.418
+    22   ho     1   JZ4   H11   22     0.418000      1.00800 ; qtot -0.000
+
+[ bonds ]
+;   ai     aj funct   r             k
+     1      9   1    1.5375e-01    2.5179e+05 ;     C4 - C14
+     1     11   1    1.0969e-01    2.7665e+05 ;     C4 - H
+     1     12   1    1.0969e-01    2.7665e+05 ;     C4 - H1
+     1     13   1    1.0969e-01    2.7665e+05 ;     C4 - H2
+     2      3   1    1.3984e-01    3.8585e+05 ;     C7 - C8
+     2      6   1    1.3984e-01    3.8585e+05 ;     C7 - C11
+     2     14   1    1.0860e-01    2.8937e+05 ;     C7 - H3
+     3      4   1    1.3984e-01    3.8585e+05 ;     C8 - C9
+     3     15   1    1.0860e-01    2.8937e+05 ;     C8 - H4
+     4      5   1    1.3984e-01    3.8585e+05 ;     C9 - C10
+     4     16   1    1.0860e-01    2.8937e+05 ;     C9 - H5
+     5      7   1    1.3984e-01    3.8585e+05 ;    C10 - C12
+     5     10   1    1.3637e-01    3.2133e+05 ;    C10 - OAB
+     6      7   1    1.3984e-01    3.8585e+05 ;    C11 - C12
+     6     17   1    1.0860e-01    2.8937e+05 ;    C11 - H6
+     7      8   1    1.5156e-01    2.6861e+05 ;    C12 - C13
+     8      9   1    1.5375e-01    2.5179e+05 ;    C13 - C14
+     8     18   1    1.0969e-01    2.7665e+05 ;    C13 - H7
+     8     19   1    1.0969e-01    2.7665e+05 ;    C13 - H8
+     9     20   1    1.0969e-01    2.7665e+05 ;    C14 - H9
+     9     21   1    1.0969e-01    2.7665e+05 ;    C14 - H10
+    10     22   1    9.7300e-02    3.1079e+05 ;    OAB - H11
+
+[ pairs ]
+;   ai     aj    funct
+     1      7      1 ;     C4 - C12
+     1     18      1 ;     C4 - H7
+     1     19      1 ;     C4 - H8
+     2      5      1 ;     C7 - C10
+     2      8      1 ;     C7 - C13
+     2     16      1 ;     C7 - H5
+     3      7      1 ;     C8 - C12
+     3     10      1 ;     C8 - OAB
+     3     17      1 ;     C8 - H6
+     4      6      1 ;     C9 - C11
+     4      8      1 ;     C9 - C13
+     4     14      1 ;     C9 - H3
+     4     22      1 ;     C9 - H11
+     5      9      1 ;    C10 - C14
+     5     15      1 ;    C10 - H4
+     5     17      1 ;    C10 - H6
+     5     18      1 ;    C10 - H7
+     5     19      1 ;    C10 - H8
+     6      9      1 ;    C11 - C14
+     6     10      1 ;    C11 - OAB
+     6     15      1 ;    C11 - H4
+     6     18      1 ;    C11 - H7
+     6     19      1 ;    C11 - H8
+     7     14      1 ;    C12 - H3
+     7     16      1 ;    C12 - H5
+     7     20      1 ;    C12 - H9
+     7     21      1 ;    C12 - H10
+     7     22      1 ;    C12 - H11
+     8     10      1 ;    C13 - OAB
+     8     17      1 ;    C13 - H6
+    10     16      1 ;    OAB - H5
+    11      8      1 ;      H - C13
+    11     20      1 ;      H - H9
+    11     21      1 ;      H - H10
+    12      8      1 ;     H1 - C13
+    12     20      1 ;     H1 - H9
+    12     21      1 ;     H1 - H10
+    13      8      1 ;     H2 - C13
+    13     20      1 ;     H2 - H9
+    13     21      1 ;     H2 - H10
+    14     15      1 ;     H3 - H4
+    14     17      1 ;     H3 - H6
+    15     16      1 ;     H4 - H5
+    18     20      1 ;     H7 - H9
+    18     21      1 ;     H7 - H10
+    19     20      1 ;     H8 - H9
+    19     21      1 ;     H8 - H10
+
+[ angles ]
+;   ai     aj     ak    funct   theta         cth
+     1      9      8      1    1.1151e+02    5.2635e+02 ;     C4 - C14    - C13
+     1      9     20      1    1.0980e+02    3.8744e+02 ;     C4 - C14    - H9
+     1      9     21      1    1.0980e+02    3.8744e+02 ;     C4 - C14    - H10
+     2      3      4      1    1.2002e+02    5.5731e+02 ;     C7 - C8     - C9
+     2      3     15      1    1.1988e+02    4.0334e+02 ;     C7 - C8     - H4
+     2      6      7      1    1.2002e+02    5.5731e+02 ;     C7 - C11    - C12
+     2      6     17      1    1.1988e+02    4.0334e+02 ;     C7 - C11    - H6
+     3      2      6      1    1.2002e+02    5.5731e+02 ;     C8 - C7     - C11
+     3      2     14      1    1.1988e+02    4.0334e+02 ;     C8 - C7     - H3
+     3      4      5      1    1.2002e+02    5.5731e+02 ;     C8 - C9     - C10
+     3      4     16      1    1.1988e+02    4.0334e+02 ;     C8 - C9     - H5
+     4      3     15      1    1.1988e+02    4.0334e+02 ;     C9 - C8     - H4
+     4      5      7      1    1.2002e+02    5.5731e+02 ;     C9 - C10    - C12
+     4      5     10      1    1.1990e+02    5.8158e+02 ;     C9 - C10    - OAB
+     5      4     16      1    1.1988e+02    4.0334e+02 ;    C10 - C9     - H5
+     5      7      6      1    1.2002e+02    5.5731e+02 ;    C10 - C12    - C11
+     5      7      8      1    1.2077e+02    5.3137e+02 ;    C10 - C12    - C13
+     5     10     22      1    1.0858e+02    4.1003e+02 ;    C10 - OAB    - H11
+     6      2     14      1    1.1988e+02    4.0334e+02 ;    C11 - C7     - H3
+     6      7      8      1    1.2077e+02    5.3137e+02 ;    C11 - C12    - C13
+     7      5     10      1    1.1990e+02    5.8158e+02 ;    C12 - C10    - OAB
+     7      6     17      1    1.1988e+02    4.0334e+02 ;    C12 - C11    - H6
+     7      8      9      1    1.1207e+02    5.2802e+02 ;    C12 - C13    - C14
+     7      8     18      1    1.1047e+02    3.9162e+02 ;    C12 - C13    - H7
+     7      8     19      1    1.1047e+02    3.9162e+02 ;    C12 - C13    - H8
+     8      9     20      1    1.0980e+02    3.8744e+02 ;    C13 - C14    - H9
+     8      9     21      1    1.0980e+02    3.8744e+02 ;    C13 - C14    - H10
+     9      1     11      1    1.0980e+02    3.8744e+02 ;    C14 - C4     - H
+     9      1     12      1    1.0980e+02    3.8744e+02 ;    C14 - C4     - H1
+     9      1     13      1    1.0980e+02    3.8744e+02 ;    C14 - C4     - H2
+     9      8     18      1    1.0980e+02    3.8744e+02 ;    C14 - C13    - H7
+     9      8     19      1    1.0980e+02    3.8744e+02 ;    C14 - C13    - H8
+    11      1     12      1    1.0758e+02    3.2970e+02 ;      H - C4     - H1
+    11      1     13      1    1.0758e+02    3.2970e+02 ;      H - C4     - H2
+    12      1     13      1    1.0758e+02    3.2970e+02 ;     H1 - C4     - H2
+    18      8     19      1    1.0758e+02    3.2970e+02 ;     H7 - C13    - H8
+    20      9     21      1    1.0758e+02    3.2970e+02 ;     H9 - C14    - H10
+
+[ dihedrals ] ; propers
+; for gromacs 4.5 or higher, using funct 9
+;    i      j      k      l   func   phase     kd      pn
+     1      9      8      7      9     0.00   0.65084   3 ;     C4-   C14-   C13-   C12
+     1      9      8     18      9     0.00   0.66944   3 ;     C4-   C14-   C13-    H7
+     1      9      8     19      9     0.00   0.66944   3 ;     C4-   C14-   C13-    H8
+     2      3      4      5      9   180.00  15.16700   2 ;     C7-    C8-    C9-   C10
+     2      3      4     16      9   180.00  15.16700   2 ;     C7-    C8-    C9-    H5
+     2      6      7      5      9   180.00  15.16700   2 ;     C7-   C11-   C12-   C10
+     2      6      7      8      9   180.00  15.16700   2 ;     C7-   C11-   C12-   C13
+     3      2      6      7      9   180.00  15.16700   2 ;     C8-    C7-   C11-   C12
+     3      2      6     17      9   180.00  15.16700   2 ;     C8-    C7-   C11-    H6
+     3      4      5      7      9   180.00  15.16700   2 ;     C8-    C9-   C10-   C12
+     3      4      5     10      9   180.00  15.16700   2 ;     C8-    C9-   C10-   OAB
+     4      3      2      6      9   180.00  15.16700   2 ;     C9-    C8-    C7-   C11
+     4      3      2     14      9   180.00  15.16700   2 ;     C9-    C8-    C7-    H3
+     4      5      7      6      9   180.00  15.16700   2 ;     C9-   C10-   C12-   C11
+     4      5      7      8      9   180.00  15.16700   2 ;     C9-   C10-   C12-   C13
+     4      5     10     22      9   180.00   3.76560   2 ;     C9-   C10-   OAB-   H11
+     5      4      3     15      9   180.00  15.16700   2 ;    C10-    C9-    C8-    H4
+     5      7      6     17      9   180.00  15.16700   2 ;    C10-   C12-   C11-    H6
+     5      7      8      9      9     0.00   0.00000   0 ;    C10-   C12-   C13-   C14
+     5      7      8     18      9     0.00   0.00000   0 ;    C10-   C12-   C13-    H7
+     5      7      8     19      9     0.00   0.00000   0 ;    C10-   C12-   C13-    H8
+     6      2      3     15      9   180.00  15.16700   2 ;    C11-    C7-    C8-    H4
+     6      7      5     10      9   180.00  15.16700   2 ;    C11-   C12-   C10-   OAB
+     6      7      8      9      9     0.00   0.00000   0 ;    C11-   C12-   C13-   C14
+     6      7      8     18      9     0.00   0.00000   0 ;    C11-   C12-   C13-    H7
+     6      7      8     19      9     0.00   0.00000   0 ;    C11-   C12-   C13-    H8
+     7      5      4     16      9   180.00  15.16700   2 ;    C12-   C10-    C9-    H5
+     7      5     10     22      9   180.00   3.76560   2 ;    C12-   C10-   OAB-   H11
+     7      6      2     14      9   180.00  15.16700   2 ;    C12-   C11-    C7-    H3
+     7      8      9     20      9     0.00   0.65084   3 ;    C12-   C13-   C14-    H9
+     7      8      9     21      9     0.00   0.65084   3 ;    C12-   C13-   C14-   H10
+     8      7      5     10      9   180.00  15.16700   2 ;    C13-   C12-   C10-   OAB
+     8      7      6     17      9   180.00  15.16700   2 ;    C13-   C12-   C11-    H6
+    10      5      4     16      9   180.00  15.16700   2 ;    OAB-   C10-    C9-    H5
+    11      1      9      8      9     0.00   0.66944   3 ;      H-    C4-   C14-   C13
+    11      1      9     20      9     0.00   0.62760   3 ;      H-    C4-   C14-    H9
+    11      1      9     21      9     0.00   0.62760   3 ;      H-    C4-   C14-   H10
+    12      1      9      8      9     0.00   0.66944   3 ;     H1-    C4-   C14-   C13
+    12      1      9     20      9     0.00   0.62760   3 ;     H1-    C4-   C14-    H9
+    12      1      9     21      9     0.00   0.62760   3 ;     H1-    C4-   C14-   H10
+    13      1      9      8      9     0.00   0.66944   3 ;     H2-    C4-   C14-   C13
+    13      1      9     20      9     0.00   0.62760   3 ;     H2-    C4-   C14-    H9
+    13      1      9     21      9     0.00   0.62760   3 ;     H2-    C4-   C14-   H10
+    14      2      3     15      9   180.00  15.16700   2 ;     H3-    C7-    C8-    H4
+    14      2      6     17      9   180.00  15.16700   2 ;     H3-    C7-   C11-    H6
+    15      3      4     16      9   180.00  15.16700   2 ;     H4-    C8-    C9-    H5
+    18      8      9     20      9     0.00   0.62760   3 ;     H7-   C13-   C14-    H9
+    18      8      9     21      9     0.00   0.62760   3 ;     H7-   C13-   C14-   H10
+    19      8      9     20      9     0.00   0.62760   3 ;     H8-   C13-   C14-    H9
+    19      8      9     21      9     0.00   0.62760   3 ;     H8-   C13-   C14-   H10
+
+[ dihedrals ] ; impropers
+; treated as propers in GROMACS to use correct AMBER analytical function
+;    i      j      k      l   func   phase     kd      pn
+     2      4      3     15      4   180.00   4.60240   2 ;     C7-    C9-    C8-    H4
+     2      7      6     17      4   180.00   4.60240   2 ;     C7-   C12-   C11-    H6
+     3      5      4     16      4   180.00   4.60240   2 ;     C8-   C10-    C9-    H5
+     3      6      2     14      4   180.00   4.60240   2 ;     C8-   C11-    C7-    H3
+     4      7      5     10      4   180.00   4.60240   2 ;     C9-   C12-   C10-   OAB
+     5      6      7      8      4   180.00   4.60240   2 ;    C10-   C11-   C12-   C13
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/complex.prmtop	Fri Feb 28 03:47:30 2020 -0500
@@ -0,0 +1,19476 @@
+%VERSION  VERSION_STAMP = V0001.000  DATE = 10/09/09  16:22:47
+%FLAG TITLE
+%FORMAT(20a4)
+
+%FLAG POINTERS
+%FORMAT(10I8)
+    3941      15    1991    1991    4536    2694    8432    6711       0       0
+   21774     241    1991    2694    6711      59     119      51      42       0
+       0       0       0       0       0       0       0       0      61       0
+       0
+%FLAG ATOM_NAME
+%FORMAT(20a4)
+N   H1  H2  H3  CA  HA  CB  HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG
+HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG
+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C
+O   N   H   CA  HA  CB  HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA  HA  CB
+HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA
+HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 NE2 HE21HE22C   O   N   H   CA  HA  CB  HB2
+HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12
+HG13CG2 HG21HG22HG23C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG  C   O   N   H
+CA  HA  CB  HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12
+HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13
+CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H
+CA  HA  CB  HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1
+OE2 C   O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   O   N   CD  HD2
+HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   O   N   H   CA  HA  CB  HB  CG2 HG21HG22
+HG23CG1 HG12HG13CD1 HD11HD12HD13C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1
+HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 HD1 CE1
+HE1 CZ  OH  HH  CE2 HE2 CD2 HD2 C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG  C
+O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N   H   CA  HA
+CB  HB2 HB3 CG  CD1 HD1 CE1 HE1 CZ  OH  HH  CE2 HE2 CD2 HD2 C   O   N   H   CA
+HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA
+HA  C   O   N   H   CA  HA  CB  HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA
+HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C
+O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   O   N   H   CA  HA  CB
+HB2 HB3 CG  CD1 HD1 CE1 HE1 CZ  HZ  CE2 HE2 CD2 HD2 C   O   N   H   CA  HA  CB
+HB2 HB3 OG  HG  C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C
+O   N   H   CA  HA  CB  HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG
+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N
+H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H   CA  HA2
+HA3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23
+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C
+O   N   H   CA  HA  CB  HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA  HA  CB
+HB2 HB3 CG  OD1 ND2 HD21HD22C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11
+HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB1 HB2 HB3 C   O   N   H
+CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3
+CD  HD2 HD3 NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   O   N   H   CA  HA  CB  HB2
+HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11
+HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21
+HG22HG23C   O   N   H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 HE1 NE2 HE2 CD2 HD2 C
+O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H
+CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C   O   N   H   CA
+HA  CB  HB2 HB3 CG  OD1 ND2 HD21HD22C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1
+HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C   O   N   H   CA  HA  CB
+HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 CE  HE2
+HE3 NZ  HZ1 HZ2 HZ3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3
+NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12
+HG13CG2 HG21HG22HG23C   O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C
+O   N   H   CA  HA2 HA3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 HD1 CE1 HE1
+CZ  HZ  CE2 HE2 CD2 HD2 C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21
+HG22HG23C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA  HA
+CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB
+HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11
+HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 HE1 NE2
+HE2 CD2 HD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA
+HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 NE2 HE21HE22C   O   N   H   CA  HA  CB  HB
+CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   N   H   CA  HA  CB  HB2 HB3 CG  ND1 CE1
+HE1 NE2 HE2 CD2 HD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13
+CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2
+HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O
+N   H   CA  HA  CB  HB2 HB3 SG  HG  C   O   N   H   CA  HA  CB  HB1 HB2 HB3 C
+O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3
+CE3 HE3 CD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21
+HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N
+H   CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C   O   N   H
+CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   CA
+HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H   CA  HA  CB  HB
+CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C   O   N   H   CA  HA2 HA3 C   O
+N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N
+H   CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   N   H   CA  HA  CB
+HB2 HB3 CG  CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C   O   N
+H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 NE  HE  CZ  NH1 HH11HH12NH2 HH21
+HH22C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG  C   O   N   H   CA  HA  CB  HB2
+HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2
+HG3 CD  OE1 OE2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 HE1 NE2 HE2 CD2
+HD2 C   O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   O   N   H   CA
+HA2 HA3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 CE  HE2 HE3
+NZ  HZ1 HZ2 HZ3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2
+HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21
+HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 HD1 CE1 HE1 CZ  HZ  CE2 HE2
+CD2 HD2 C   O   N   H   CA  HA  CB  HB1 HB2 HB3 C   O   N   CD  HD2 HD3 CG  HG2
+HG3 CB  HB2 HB3 CA  HA  C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 ND2 HD21HD22
+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C
+O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O
+N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N
+H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2
+HG3 CD  HD2 HD3 NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   O   N   H   CA  HA  CB
+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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+%FLAG ATOM_TYPE_INDEX
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+       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
+       7       1       2       3       8       3       8       8       9      10
+       6       7       1       2       3       8       3       5       3       5
+       5       5       3       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       3       5       5
+       5       3       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       6       7       1       2       2
+       6       7       1       2       3       8       3       8       8       9
+      10       6       7       1       2       3       8       8       6       7
+       1       2       3       8       3       5       3       5       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       6       6      12       6      12       6       9
+      10       6      12       6      12       6       7       1       2       3
+       8       3       8       3       5       5       5       9      10       6
+       7       1       2       3       8       3       5       5       6       6
+      12       6      12       6      12       6      12       6      12       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       8       8       9      10       6
+       7       1       2       3       8       3       8       8       9      10
+       6       7       1       2       3       8       3       8       3       5
+       5       5       9      10       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       3       5       5       3       5       5       3       4
+       4       1       2       2       2       6       7       1       2       3
+       8       3       8       8       9      10       6       7       1       2
+       3       8       3       5       5       3       5       3       5       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       5       5       3       5       5       6       7       7
+       6       7       1       2       3       8       3       5       5       3
+       5       5       6       7       7       6       7       1       2       3
+       8       3       5       5       3       5       5       3       5       5
+       3       4       4       1       2       2       2       6       7       1
+       2       3       8       3       5       5       6       7       7       6
+       7       1       2       3       8       3       5       5       6       1
+       6      13       1       2       6      14       6       7       1       2
+       3       8       3       5       3       5       5       5       3       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       5       5       6       1       6      13       1       2
+       6      14       6       7       1       2       3       8       3       5
+       5       3       5       5       3       8       8       1       2       6
+       1       2       2       1       2       2       6       7       1       2
+       3       8       3       5       3       5       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       3       5       3       5       5       5       3       5       5
+       5       6       7       1       2       3       8       3       5       5
+       6       7       7       6       7       1       2       3       8       3
+       5       5       3       5       5       3       5       5       3       4
+       4       1       2       2       2       6       7       1       2       3
+       8       3       5       3       5       5       5       3       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       8       3       5       5       5       9      10       6       7
+       1       2       3       8       3       5       5       6       7       7
+       6       7       1       2       3       8       3       8       3       5
+       5       5       9      10       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       3       5       5       5       3       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       6       1       6      13       1       2       6      14       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       8       8
+      11       3       8       8       8       6       7       1       2       3
+       8       3       5       5       5       6       7       1       2       3
+       8       3       5       5       3       5       5       3       5       5
+       3       4       4       1       2       2       2       6       7       1
+       2       3       8       3       5       5       5       6       7       1
+       2       3       8       8       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       8       3       5       5       5       9      10       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       3       5       5       6       7
+       1       2       2       6       7       1       2       3       8       3
+       5       5       3       5       5       6       7       1       2       2
+       6       7       1       2       3       8       3       5       5       3
+       5       5       6       7       1       2       2       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       5       3       5       5       6       7       1       2
+       2       6       7       1       2       3       8       3       5       5
+       3       5       5       3       8       8       1       2       6       1
+       2       2       1       2       2       6       7       1       2       3
+       8       3       5       5       3       5       3       5       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       3       5       5       6       7       1       2
+       2       6       7       1       2       3       8       3       5       5
+       3       5       3       5       5       5       3       5       5       5
+       6       7       1       2       3       8       3       5       5       3
+       5       3       5       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       3       5       5       5
+       3       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       8       8       9      10       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       3       5       5       5       3       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       3       5       5       3       8       8       1       2
+       6       1       2       2       1       2       2       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       5       3       8       8      11       3       8       8
+       8       6       7       1       2       3       8       3       8       8
+       9      10       6       7       1       2       3       8       3       5
+       5       6       7       1       2       2       6       7       1       2
+       3       8       3       5       5       3       5       5       3       5
+       5       3       4       4       1       2       2       2       6       7
+       1       2       3       8       8       6       7       1       2       3
+       8       3       5       5       3       8       8      11       3       8
+       8       8       6       7       1       2       3       8       3       5
+       5       3       5       5       6       7       7       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       6       6      12       6      12       6       9      10
+       6      12       6      12       6       7       1       2       3       8
+       3       8       8       9      10       6       7       1       2       3
+       8       3       5       5       3       8       8      11       3       8
+       8       8       6       7       1       2       3       8       3       5
+       5       3       5       5       3       5       5       3       4       4
+       1       2       2       2       6       7       1       2       3       8
+       3       8       8      11       2       6       7       1       2       3
+       8       3       5       5       3       5       5       3       5       5
+       3       4       4       1       2       2       2       6       7       1
+       2       3       8       3       5       5       6       7       1       2
+       2       6       7       1       2       3       8       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       3       5       5       5       3
+       5       5       5       6       7       1       3       8       8       3
+       5       5       3       5       5       3       8       6       7       1
+       2       3       8       3       5       5       6       6      12       6
+      12       6       9      10       6      12       6      12       6       7
+       1       2       3       8       3       5       5       6       7       7
+       6       7       1       2       3       8       3       5       5       3
+       5       3       5       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       5       6
+       7       7       6       7       1       2       3       8       3       5
+       5       3       8       8      11       3       8       8       8       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       6       7       7
+       6       7       1       2       3       8       3       5       5       5
+       6       7       1       2       3       8       3       5       5       6
+       1       6      13       1       2       6      14       6       7       7
+       9      10       6       6       6      12      12       6      12       6
+      12       6       6      11       6       6      12       6       9      10
+       6      12       6      12       6       6       6       7       6       6
+       6      12      12       6      12       6      12       6      15       3
+       8       8       3       8       8       1       3       8       8       3
+       5       5       3       5       5       3       5       5       3       8
+       8
+%FLAG NUMBER_EXCLUDED_ATOMS
+%FORMAT(10I8)
+      12       6       5       4      10       7       6       3       2       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      14       7      10       7       6       3       2
+       1       2       1       7       3      10       4      10       7       6
+       3       2       1       7       3      10       4      12       7       8
+       5       4       3       1       1       7       3      10       4      13
+       7      11       6       5       8       4       3       4       3       2
+       1       1       7       3      10       4      13       7      10       6
+       5       8       3       2       4       3       2       1       1       7
+       3      10       4      16       7      12       9       8       3       2
+       1       4       2       1       1       7       3      10       4      11
+       7       7       4       3       2       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      13       7      15       6       5      10       8       7       3       2
+       1       3       2       1       1       7       3      10       4      13
+       7      15       6       5      10       8       7       3       2       1
+       3       2       1       1       7       3      10       4      12       7
+       8       5       4       3       1       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      13       7      11       6       5       6       4       3       2       1
+       1      10       3      14      11       6       5       8       5       4
+       7       4       3       6       3      10       3      14      11       6
+       5       8       5       4       7       4       3       6       3       7
+       3      10       4      16       7      15       9       8       3       2
+       1       7       5       4       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      12       7      12       5       4      10       8       4       7
+       3       6       4       1       3       2       1       1       7       3
+      10       4      11       7       7       4       3       2       1       7
+       3      10       4      13       7      11       6       5       6       4
+       3       2       1       1       7       3      10       4      12       7
+      12       5       4      10       8       4       7       3       6       4
+       1       3       2       1       1       7       3      10       4      12
+       7       8       5       4       3       1       1      10       3      14
+      11       6       5       8       5       4       7       4       3       6
+       3       7       3      10       4      14       7      10       7       6
+       3       2       1       2       1       7       3      10       4      13
+       7      12       6       5       9       5       4       7       4       3
+       8       3       6       5       2       1       2       1       1      10
+       3      14      11       6       5       8       5       4       7       4
+       3       6       3       7       3      10       4      12       7      12
+       5       4      10       8       4       6       3       5       3       3
+       2       1       1       7       3      10       4      11       7       7
+       4       3       2       1       7       3      10       4      13       7
+      11       6       5       6       4       3       2       1       1       7
+       3      10       4      10       7       6       3       2       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      13       7      10       6       5       8
+       3       2       4       3       2       1       1       7       3      10
+       4      13       7      10       6       5       8       3       2       4
+       3       2       1       1       7       3       7       4       7       4
+       3       7       3      10       4      13       7      15       6       5
+      10       8       7       3       2       1       3       2       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      14       7      10       7       6       3       2
+       1       2       1       7       3      10       4      12       7      10
+       5       4       5       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      12       7       8       5       4       3       1       1       7       3
+      10       4      13       7      12       6       5       9       5       4
+       7       4       3       8       3       6       5       2       1       2
+       1       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      16       7      12       9       8       3       2       1       4       2
+       1       1       7       3      10       4      12       7      11       5
+       4       8       6       5       3       3       2       1       1       7
+       3      10       4      13       7      10       6       5       8       3
+       2       4       3       2       1       1       7       3      10       4
+      16       7      15       9       8       3       2       1       7       5
+       4       3       2       1       1       7       3      10       4      12
+       7      10       5       4       5       3       2       1       1       7
+       3      10       4      12       7      12       5       4      11       7
+       4       7       3       8       7       4       6       3       4       3
+       2       1       1       7       3      10       4      10       7       6
+       3       2       1       7       3      10       4      13       7      12
+       6       5      10       5       4       9       5       4       6       5
+       4       3       2       1       1       7       3      10       4      13
+       7      12       6       5       9       5       4       7       4       3
+       8       3       6       5       2       1       2       1       1       7
+       3      10       4      16       7      12       9       8       3       2
+       1       4       2       1       1      10       3      14      11       6
+       5       8       5       4       7       4       3       6       3       7
+       3       7       4       7       4       3       7       3      10       4
+      12       7      12       5       4      10       8       4       6       3
+       5       3       3       2       1       1       7       3      10       4
+      16       7      12       9       8       3       2       1       4       2
+       1       1       7       3      10       4      12       7       8       5
+       4       3       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      14       7      10
+       7       6       3       2       1       2       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      12       7      11       5       4       8       6       5       3       3
+       2       1       1       7       3      10       4      12       7       8
+       5       4       3       1       1       7       3      10       4      13
+       7      11       6       5       8       4       3       4       3       2
+       1       1       7       3      10       4      16       7      12       9
+       8       3       2       1       4       2       1       1       7       3
+      10       4      12       7      11       5       4       8       6       5
+       3       3       2       1       1       7       3      10       4      13
+       7      15       6       5      10       8       7       3       2       1
+       3       2       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      13       7      11
+       6       5       6       4       3       2       1       1       7       3
+      10       4      11       7       7       4       3       2       1       7
+       3      10       4      10       7       6       3       2       1       7
+       3      10       4      12       7      12       5       4      11       7
+       4       7       3       8       7       4       6       3       4       3
+       2       1       1       7       3      10       4      13       7      15
+       6       5      10       8       7       3       2       1       3       2
+       1       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1       7       3      10
+       4      16       7      15       9       8       3       2       1       7
+       5       4       3       2       1       1       7       3      10       4
+      13       7      15       6       5      10       8       7       3       2
+       1       3       2       1       1       7       3      10       4      13
+       7      10       6       5       8       3       2       4       3       2
+       1       1       7       3      10       4      16       7      15       9
+       8       3       2       1       7       5       4       3       2       1
+       1       7       3       7       4       7       4       3       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      16       7      12       9       8       3       2       1       4
+       2       1       1       7       3      10       4      12       7      12
+       5       4      11       7       4       7       3       8       7       4
+       6       3       4       3       2       1       1       7       3      10
+       4      13       7      12       6       5       9       5       4       7
+       4       3       8       3       6       5       2       1       2       1
+       1       7       3      10       4      11       7       7       4       3
+       2       1       7       3      10       4      13       7      10       6
+       5       8       3       2       4       3       2       1       1       7
+       3      10       4      13       7      11       6       5       6       4
+       3       2       1       1       7       3      10       4      12       7
+      11       5       4       8       6       5       3       3       2       1
+       1      10       3      14      11       6       5       8       5       4
+       7       4       3       6       3       7       3       7       4       7
+       4       3       7       3      10       4      13       7      12       6
+       5      10       5       4       9       5       4       6       5       4
+       3       2       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      13       7      15
+       6       5      10       8       7       3       2       1       3       2
+       1       1       7       3      10       4      12       7      12       5
+       4      10       8       4       6       3       5       3       3       2
+       1       1       7       3      10       4      10       7       6       3
+       2       1      10       3      14      11       6       5       8       5
+       4       7       4       3       6       3       7       3      10       4
+      12       7      10       5       4       5       3       2       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      12       7       8       5       4       3       1       1       7
+       3      10       4      13       7      12       6       5       9       5
+       4       7       4       3       8       3       6       5       2       1
+       2       1       1       7       3      10       4      12       7      10
+       5       4       5       3       2       1       1       7       3      10
+       4      13       7      11       6       5       8       4       3       4
+       3       2       1       1       7       3       7       4       7       4
+       3       7       3      10       4      13       7      12       6       5
+      10       5       4       9       5       4       6       5       4       3
+       2       1       1       7       3      10       4      11       7       7
+       4       3       2       1       7       3      10       4      16       7
+      12       9       8       3       2       1       4       2       1       1
+       7       3      10       4      13       7      11       6       5       6
+       4       3       2       1       1       7       3       7       4       7
+       4       3       7       3      10       4      13       7      10       6
+       5       8       3       2       4       3       2       1       1       7
+       3      10       4      16       7      12       9       8       3       2
+       1       4       2       1       1       7       3      10       4      13
+       7      11       6       5       6       4       3       2       1       1
+       7       3      10       4      16       7      15       9       8       3
+       2       1       7       5       4       3       2       1       1       7
+       3      10       4      12       7      12       5       4      10       8
+       4       6       3       5       3       3       2       1       1       7
+       3      10       4      12       7       8       5       4       3       1
+       1       7       3      10       4      13       7      10       6       5
+       8       3       2       4       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      14       7      10       7       6       3       2       1       2       1
+       7       3      10       4      11       7       7       4       3       2
+       1       7       3      10       4      11       7       7       4       3
+       2       1       7       3      10       4      13       7      12       6
+       5       9       5       4       7       4       3       8       3       6
+       5       2       1       2       1       1       7       3      10       4
+      12       7      12       5       4      10       8       4       6       3
+       5       3       3       2       1       1       7       3      10       4
+      13       7      12       6       5       9       5       4       7       4
+       3       8       3       6       5       2       1       2       1       1
+       7       3      10       4      13       7      10       6       5       8
+       3       2       4       3       2       1       1       7       3      10
+       4      13       7      10       6       5       8       3       2       4
+       3       2       1       1       7       3      10       4      12       7
+      10       5       4       5       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      11       6       5       8       4       3       4
+       3       2       1       1       7       3       7       4       7       4
+       3       7       3      10       4      13       7      11       6       5
+       6       4       3       2       1       1       7       3      10       4
+      13       7      11       6       5       6       4       3       2       1
+       1       7       3      10       4      12       7      12       5       4
+      10       8       4       6       3       5       3       3       2       1
+       1       7       3      10       4      16       7      12       9       8
+       3       2       1       4       2       1       1       7       3      10
+       4      11       7       7       4       3       2       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      12       6       5      10       5       4       9
+       5       4       6       5       4       3       2       1       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      16       7      15       9       8       3
+       2       1       7       5       4       3       2       1       1       7
+       3      10       4      16       7      15       9       8       3       2
+       1       7       5       4       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      12       7      10       5       4       5       3       2       1       1
+       7       3      10       4      11       7       7       4       3       2
+       1       7       3       7       4       7       4       3       7       3
+      10       4      16       7      12       9       8       3       2       1
+       4       2       1       1       7       3      10       4      12       7
+      12       5       4      10       8       4       7       3       6       4
+       1       3       2       1       1       7       3      10       4      14
+       7      10       7       6       3       2       1       2       1       7
+       3      10       4      12       7      12       5       4      10       8
+       4       6       3       5       3       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      11       7       7       4       3       2       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      14       7      10       7       6       3
+       2       1       2       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      13       7      12
+       6       5      10       5       4       9       5       4       6       5
+       4       3       2       1       1       7       3      10       4      11
+       7       7       4       3       2       1       7       3      10       4
+      13       7      15       6       5      10       8       7       3       2
+       1       3       2       1       1       7       3      10       4      13
+       7      11       6       5       6       4       3       2       1       1
+       7       3      10       4      13       7      11       6       5       6
+       4       3       2       1       1       7       3      10       4      13
+       7      12       6       5      10       5       4       9       5       4
+       6       5       4       3       2       1       1       7       3      10
+       4      12       7       8       5       4       3       1       1       7
+       3      10       4      12       7      11       5       4       8       6
+       5       3       3       2       1       1       7       3      10       4
+      16       7      15       9       8       3       2       1       7       5
+       4       3       2       1       1       7       3      10       4      12
+       7      11       5       4       8       6       5       3       3       2
+       1       1       7       3      10       4      13       7      12       6
+       5       9       5       4       7       4       3       8       3       6
+       5       2       1       2       1       1       7       3      10       4
+      16       7      12       9       8       3       2       1       4       2
+       1       1       7       3      10       4      13       7      15       6
+       5      10       8       7       3       2       1       3       2       1
+       1       7       3      10       4      12       7       8       5       4
+       3       1       1       7       3      10       4      13       7      12
+       6       5      10       5       4       9       5       4       6       5
+       4       3       2       1       1       7       3      10       4      16
+       7      15       9       8       3       2       1       7       5       4
+       3       2       1       1       7       3      10       4      14       7
+      10       7       6       3       2       1       2       1       7       3
+      10       4      12       7       8       5       4       3       1       1
+       7       3      10       4      14       7      10       7       6       3
+       2       1       2       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      16       7      15
+       9       8       3       2       1       7       5       4       3       2
+       1       1       7       3      10       4      12       7      11       5
+       4       8       6       5       3       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      13       7      10       6       5       8       3       2
+       4       3       2       1       1       7       3      10       4      10
+       7       6       3       2       1       7       3      10       4      13
+       7      12       6       5      10       5       4       9       5       4
+       6       5       4       3       2       1       1       7       3      10
+       4      10       7       6       3       2       1       7       3       7
+       4       7       4       3       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      14       7      10
+       7       6       3       2       1       2       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      13       7      11       6       5       8       4       3       4       3
+       2       1       1       7       3      10       4      13       7      11
+       6       5       8       4       3       4       3       2       1       1
+       7       3      10       4      13       7      11       6       5       8
+       4       3       4       3       2       1       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      13       7
+      11       6       5       8       4       3       4       3       2       1
+       1       7       3      10       4      13       7      12       6       5
+       9       5       4       7       4       3       8       3       6       5
+       2       1       2       1       1       7       3      10       4      13
+       7      15       6       5      10       8       7       3       2       1
+       3       2       1       1       7       3      10       4      10       7
+       6       3       2       1       7       3      10       4      13       7
+      11       6       5       8       4       3       4       3       2       1
+       1       7       3      10       4      13       7      15       6       5
+      10       8       7       3       2       1       3       2       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      16       7      15       9       8       3       2       1
+       7       5       4       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      11       7       7       4       3       2       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      16       7
+      15       9       8       3       2       1       7       5       4       3
+       2       1       1       7       3      10       4      13       7      12
+       6       5       9       5       4       7       4       3       8       3
+       6       5       2       1       2       1       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      13       7
+      10       6       5       8       3       2       4       3       2       1
+       1       7       3      10       4      11       7       7       4       3
+       2       1       7       3      10       4      12       7      10       5
+       4       5       3       2       1       1       7       3      10       4
+      13       7      12       6       5      10       5       4       9       5
+       4       6       5       4       3       2       1       1       7       3
+       7       4       7       4       3       7       3      10       4      13
+       7      10       6       5       8       3       2       4       3       2
+       1       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      12       7      12
+       5       4      10       8       4       7       3       6       4       1
+       3       2       1       1       7       3      10       4      11       7
+       7       4       3       2       1       7       3      10       4      13
+       7      10       6       5       8       3       2       4       3       2
+       1       1       7       3      10       4      13       7      12       6
+       5      10       5       4       9       5       4       6       5       4
+       3       2       1       1       7       3      10       4      11       7
+       7       4       3       2       1       7       3      10       4      13
+       7      12       6       5      10       5       4       9       5       4
+       6       5       4       3       2       1       1       7       3      10
+       4      12       7      10       5       4       5       3       2       1
+       1       7       3      10       4      16       7      12       9       8
+       3       2       1       4       2       1       1       7       3      10
+       4      16       7      12       9       8       3       2       1       4
+       2       1       1      10       3      14      11       6       5       8
+       5       4       7       4       3       6       3       7       3      10
+       4      12       7      12       5       4      10       8       4       7
+       3       6       4       1       3       2       1       1       7       3
+      10       4      12       7       8       5       4       3       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      11       6       5       6       4       3       2
+       1       1       7       3      10       4      13       7      10       6
+       5       8       3       2       4       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      12       7       8       5       4       3       1       1
+       7       3      10       4      10       7       6       3       2       1
+       7       3      10       4      10       7      11       5       4       8
+       6       5       3       3       2       1       1       2       1       1
+       8       3       9       8       9       4       2       5       3       5
+       2       6       9       8      10       9       4       7       4       1
+       5       3       4       2       4       5       8       3       9       8
+       8       4       2       5       3       4       2       5       7       8
+       5       4      11       4       3      13      12       6       5       9
+       5       4       8       5       4       5       4       3       2       1
+       1
+%FLAG NONBONDED_PARM_INDEX
+%FORMAT(10I8)
+       1       2       4       7      11      16      22      29      37      46
+      56      67      79      92     106       2       3       5       8      12
+      17      23      30      38      47      57      68      80      93     107
+       4       5       6       9      13      18      24      31      39      48
+      58      69      81      94     108       7       8       9      10      14
+      19      25      32      40      49      59      70      82      95     109
+      11      12      13      14      15      20      26      33      41      50
+      60      71      83      96     110      16      17      18      19      20
+      21      27      34      42      51      61      72      84      97     111
+      22      23      24      25      26      27      28      35      43      52
+      62      73      85      98     112      29      30      31      32      33
+      34      35      36      44      53      63      74      86      99     113
+      37      38      39      40      41      42      43      44      45      54
+      64      75      87     100     114      46      47      48      49      50
+      51      52      53      54      55      65      76      88     101     115
+      56      57      58      59      60      61      62      63      64      65
+      66      77      89     102     116      67      68      69      70      71
+      72      73      74      75      76      77      78      90     103     117
+      79      80      81      82      83      84      85      86      87      88
+      89      90      91     104     118      92      93      94      95      96
+      97      98      99     100     101     102     103     104     105     119
+     106     107     108     109     110     111     112     113     114     115
+     116     117     118     119     120
+%FLAG RESIDUE_LABEL
+%FORMAT(20a4)
+ALA LEU SER LEU THR ALA ASP GLN MET VAL SER ALA LEU LEU ASP ALA GLU PRO PRO ILE
+LEU TYR SER GLU TYR ASP PRO THR ARG PRO PHE SER GLU ALA SER MET MET GLY LEU LEU
+THR ASN LEU ALA ASP ARG GLU LEU VAL HIE MET ILE ASN TRP ALA LYS ARG VAL PRO GLY
+PHE VAL ASP LEU THR LEU HIE ASP GLN VAL HIE LEU LEU GLU CYS ALA TRP LEU GLU ILE
+LEU MET ILE GLY LEU VAL TRP ARG SER MET GLU HIE PRO GLY LYS LEU LEU PHE ALA PRO
+ASN LEU LEU LEU ASP ARG ASN GLN GLY LYS CYS VAL GLU GLY MET VAL GLU ILE PHE ASP
+MET LEU LEU ALA THR SER SER ARG PHE ARG MET MET ASN LEU GLN GLY GLU GLU PHE VAL
+CYS LEU LYS SER ILE ILE LEU LEU ASN SER GLY VAL TYR THR PHE LEU SER SER THR LEU
+LYS SER LEU GLU GLU LYS ASP HIE ILE HIE ARG VAL LEU ASP LYS ILE THR ASP THR LEU
+ILE HIE LEU MET ALA LYS ALA GLY LEU THR LEU GLN GLN GLN HIE GLN ARG LEU ALA GLN
+LEU LEU LEU ILE LEU SER HIE ILE ARG HIE MET SER ASN LYS GLY MET GLU HIE LEU TYR
+SER MET LYS CYS LYS ASN VAL VAL PRO TYR ASP LEU LEU LEU GLU MET LEU ASP ALA HIE
+RAL
+%FLAG RESIDUE_POINTER
+%FORMAT(10I8)
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+     148     159     169     188     207     219     229     244     258     272
+     291     310     331     342     357     378     390     404     418     442
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+    3721    3733    3752    3771    3790    3805    3822    3841    3853    3863
+    3881
+%FLAG BOND_FORCE_CONSTANT
+%FORMAT(5E16.8)
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+  2.56600000E+02  2.79300000E+02  5.04000000E+02  4.11700000E+02
+%FLAG BOND_EQUIL_VALUE
+%FORMAT(5E16.8)
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+  1.77000000E+00  1.73700000E+00  1.37100000E+00  1.43400000E+00
+%FLAG ANGLE_FORCE_CONSTANT
+%FORMAT(5E16.8)
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+%FLAG ANGLE_EQUIL_VALUE
+%FORMAT(5E16.8)
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+%FORMAT(5E16.8)
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+%FLAG BONDS_INC_HYDROGEN
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+      49   11649   11652      49   11646   11649      49   11646   11661      49
+   11640   11646      55
+%FLAG ANGLES_INC_HYDROGEN
+%FORMAT(10I8)
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+   10083       8   10068   10065   10071      19   10065   10071   10074      20
+   10182   10188   10191       2   10173   10170   10176      52   10170   10176
+   10179      53   10167   10164   10170      54   10164   10170   10173      55
+   10161   10164   10167      58   10158   10176   10179      62   10155   10149
+   10158      63   10152   10149   10155       4   10152   10149   10158      63
+   10146   10143   10149      17   10146   10143   10182      18   10143   10149
+   10152       8   10143   10149   10155       8   10140   10137   10143      19
+   10137   10143   10146      20   10233   10239   10242       2   10227   10221
+   10230      24   10224   10221   10227      24   10224   10221   10230      24
+   10218   10221   10224      31   10218   10221   10227      31   10218   10221
+   10230      31   10215   10209   10218      31   10212   10209   10215      24
+   10212   10209   10218      31   10206   10200   10209       8   10203   10200
+   10206       4   10203   10200   10209       8   10200   10209   10212      17
+   10200   10209   10215      17   10197   10194   10200      17   10197   10194
+   10233      18   10194   10200   10203       8   10194   10200   10206       8
+   10191   10188   10194      19   10188   10194   10197      20   10266   10272
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+   10254   10251   10260      23   10251   10260   10263      25   10248   10245
+   10251      17   10248   10245   10266      18   10245   10251   10254      17
+   10245   10251   10257      17   10242   10239   10245      19   10239   10245
+   10248      20   10308   10314   10317       2   10302   10299   10305      30
+   10293   10299   10302       2   10293   10299   10305       2   10290   10284
+   10293      28   10287   10284   10290       4   10287   10284   10293      28
+   10281   10278   10284      17   10281   10278   10308      18   10278   10284
+   10287       8   10278   10284   10290       8   10275   10272   10278      19
+   10272   10278   10281      20   10374   10380   10383       2   10368   10362
+   10371      12   10365   10362   10368      12   10365   10362   10371      12
+   10359   10353   10362      13   10356   10353   10359      86   10356   10353
+   10362      13   10353   10362   10365      11   10353   10362   10368      11
+   10353   10362   10371      11   10350   10344   10353       8   10347   10344
+   10350       4   10347   10344   10353       8   10344   10353   10356       6
+   10344   10353   10359       6   10341   10335   10344       8   10338   10335
+   10341       4   10338   10335   10344       8   10335   10344   10347       8
+   10335   10344   10350       8   10332   10326   10335       8   10329   10326
+   10332       4   10329   10326   10335       8   10326   10335   10338       8
+   10326   10335   10341       8   10323   10320   10326      17   10323   10320
+   10374      18   10320   10326   10329       8   10320   10326   10332       8
+   10317   10314   10320      19   10314   10320   10323      20   10395   10401
+   10404       2   10392   10386   10395      18   10389   10386   10392      24
+   10389   10386   10395      18   10383   10380   10386      19   10380   10386
+   10389      20   10380   10386   10392      20   10446   10452   10455       2
+   10440   10434   10443      24   10437   10434   10440      24   10437   10434
+   10443      24   10431   10434   10437      31   10431   10434   10440      31
+   10431   10434   10443      31   10428   10422   10431      31   10425   10422
+   10428      24   10425   10422   10431      31   10419   10413   10422       8
+   10416   10413   10419       4   10416   10413   10422       8   10413   10422
+   10425      17   10413   10422   10428      17   10410   10407   10413      17
+   10410   10407   10446      18   10407   10413   10416       8   10407   10413
+   10419       8   10404   10401   10407      19   10401   10407   10410      20
+   10491   10497   10500       2   10479   10473   10482      28   10476   10473
+   10479       4   10476   10473   10482      28   10470   10464   10473       8
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+   10476       8   10464   10473   10479       8   10461   10458   10464      17
+   10461   10458   10491      18   10458   10464   10467       8   10458   10464
+   10470       8   10455   10452   10458      19   10452   10458   10461      20
+   10542   10548   10551       2   10533   10530   10536      52   10530   10536
+   10539      53   10527   10524   10530      54   10524   10530   10533      55
+   10521   10524   10527      58   10518   10536   10539      62   10515   10509
+   10518      63   10512   10509   10515       4   10512   10509   10518      63
+   10506   10503   10509      17   10506   10503   10542      18   10503   10509
+   10512       8   10503   10509   10515       8   10500   10497   10503      19
+   10497   10503   10506      20   10599   10605   10608       2   10593   10587
+   10596       4   10590   10587   10593       4   10590   10587   10596       4
+   10581   10575   10584       4   10578   10575   10581       4   10578   10575
+   10584       4   10572   10569   10575       8   10572   10569   10587       8
+   10569   10575   10578       8   10569   10575   10581       8   10569   10575
+   10584       8   10569   10587   10590       8   10569   10587   10593       8
+   10569   10587   10596       8   10566   10560   10569       8   10563   10560
+   10566       4   10563   10560   10569       8   10560   10569   10572       8
+   10557   10554   10560      17   10557   10554   10599      18   10554   10560
+   10563       8   10554   10560   10566       8   10551   10548   10554      19
+   10548   10554   10557      20   10662   10668   10671       2   10653   10650
+   10656      35   10650   10656   10659      35   10641   10644   10647      37
+   10641   10650   10653      38   10638   10635   10641      38   10632   10629
+   10635      35   10629   10635   10638      35   10626   10629   10632      35
+   10626   10656   10659      35   10623   10617   10626      42   10620   10617
+   10623       4   10620   10617   10626      42   10614   10611   10617      17
+   10614   10611   10662      18   10611   10617   10620       8   10611   10617
+   10623       8   10608   10605   10611      19   10605   10611   10614      20
+   10695   10701   10704       2   10686   10680   10689      23   10683   10680
+   10686      24   10683   10680   10689      23   10680   10689   10692      25
+   10677   10674   10680      17   10677   10674   10695      18   10674   10680
+   10683      17   10674   10680   10686      17   10671   10668   10674      19
+   10668   10674   10677      20   10746   10752   10755       2   10740   10734
+   10743      24   10737   10734   10740      24   10737   10734   10743      24
+   10731   10734   10737      31   10731   10734   10740      31   10731   10734
+   10743      31   10728   10722   10731      31   10725   10722   10728      24
+   10725   10722   10731      31   10719   10713   10722       8   10716   10713
+   10719       4   10716   10713   10722       8   10713   10722   10725      17
+   10713   10722   10728      17   10710   10707   10713      17   10710   10707
+   10746      18   10707   10713   10716       8   10707   10713   10719       8
+   10704   10701   10707      19   10701   10707   10710      20   10812   10818
+   10821       2   10806   10800   10809      12   10803   10800   10806      12
+   10803   10800   10809      12   10797   10791   10800      13   10794   10791
+   10797      86   10794   10791   10800      13   10791   10800   10803      11
+   10791   10800   10806      11   10791   10800   10809      11   10788   10782
+   10791       8   10785   10782   10788       4   10785   10782   10791       8
+   10782   10791   10794       6   10782   10791   10797       6   10779   10773
+   10782       8   10776   10773   10779       4   10776   10773   10782       8
+   10773   10782   10785       8   10773   10782   10788       8   10770   10764
+   10773       8   10767   10764   10770       4   10767   10764   10773       8
+   10764   10773   10776       8   10764   10773   10779       8   10761   10758
+   10764      17   10761   10758   10812      18   10758   10764   10767       8
+   10758   10764   10770       8   10755   10752   10758      19   10752   10758
+   10761      20   10845   10851   10854       2   10836   10830   10839      87
+   10833   10830   10836      24   10833   10830   10839      87   10830   10839
+   10842      88   10827   10824   10830      17   10827   10824   10845      18
+   10824   10830   10833      17   10824   10830   10836      17   10821   10818
+   10824      19   10818   10824   10827      20   10911   10917   10920       2
+   10905   10899   10908      12   10902   10899   10905      12   10902   10899
+   10908      12   10896   10890   10899      13   10893   10890   10896      86
+   10893   10890   10899      13   10890   10899   10902      11   10890   10899
+   10905      11   10890   10899   10908      11   10887   10881   10890       8
+   10884   10881   10887       4   10884   10881   10890       8   10881   10890
+   10893       6   10881   10890   10896       6   10878   10872   10881       8
+   10875   10872   10878       4   10875   10872   10881       8   10872   10881
+   10884       8   10872   10881   10887       8   10869   10863   10872       8
+   10866   10863   10869       4   10866   10863   10872       8   10863   10872
+   10875       8   10863   10872   10878       8   10860   10857   10863      17
+   10860   10857   10911      18   10857   10863   10866       8   10857   10863
+   10869       8   10854   10851   10857      19   10851   10857   10860      20
+   10953   10959   10962       2   10947   10944   10950      30   10938   10944
+   10947       2   10938   10944   10950       2   10935   10929   10938      28
+   10932   10929   10935       4   10932   10929   10938      28   10926   10923
+   10929      17   10926   10923   10953      18   10923   10929   10932       8
+   10923   10929   10935       8   10920   10917   10923      19   10917   10923
+   10926      20   11001   11007   11010       2   10995   10989   10998       4
+   10992   10989   10995       4   10992   10989   10998       4   10983   10977
+   10986       4   10980   10977   10983       4   10980   10977   10986       4
+   10974   10971   10977       8   10974   10971   10989       8   10971   10977
+   10980       8   10971   10977   10983       8   10971   10977   10986       8
+   10971   10989   10992       8   10971   10989   10995       8   10971   10989
+   10998       8   10968   10965   10971      17   10968   10965   11001      18
+   10965   10971   10974       8   10962   10959   10965      19   10959   10965
+   10968      20   11043   11037   11046       4   11040   11037   11043       4
+   11040   11037   11046       4   11031   11025   11034       4   11028   11025
+   11031       4   11028   11025   11034       4   11022   11019   11025       8
+   11022   11019   11037       8   11019   11025   11028       8   11019   11025
+   11031       8   11019   11025   11034       8   11019   11037   11040       8
+   11019   11037   11043       8   11019   11037   11046       8   11016   11013
+   11019      17   11016   11013   11049      18   11013   11019   11022       8
+   11010   11007   11013      19   11007   11013   11016      20   11091   11097
+   11100       2   11088   11085   11091      18   11082   11076   11085       8
+   11079   11076   11082       4   11079   11076   11085       8   11076   11085
+   11088      17   11073   11067   11076       8   11070   11067   11073       4
+   11070   11067   11076       8   11067   11076   11079       8   11067   11076
+   11082       8   11064   11058   11067      17   11061   11058   11064      24
+   11061   11058   11067      17   11058   11067   11070       8   11058   11067
+   11073       8   11055   11058   11061      20   11055   11058   11064      20
+   11055   11085   11088      20   11154   11160   11163       2   11145   11142
+   11148      35   11142   11148   11151      35   11133   11136   11139      37
+   11133   11142   11145      38   11130   11127   11133      38   11124   11121
+   11127      35   11121   11127   11130      35   11118   11121   11124      35
+   11118   11148   11151      35   11115   11109   11118      42   11112   11109
+   11115       4   11112   11109   11118      42   11106   11103   11109      17
+   11106   11103   11154      18   11103   11109   11112       8   11103   11109
+   11115       8   11100   11097   11103      19   11097   11103   11106      20
+   11190   11196   11199       2   11178   11172   11181      28   11175   11172
+   11178       4   11175   11172   11181      28   11169   11166   11172      17
+   11169   11166   11190      18   11166   11172   11175       8   11166   11172
+   11178       8   11163   11160   11166      19   11160   11166   11169      20
+   11247   11253   11256       2   11241   11235   11244       4   11238   11235
+   11241       4   11238   11235   11244       4   11229   11223   11232       4
+   11226   11223   11229       4   11226   11223   11232       4   11220   11217
+   11223       8   11220   11217   11235       8   11217   11223   11226       8
+   11217   11223   11229       8   11217   11223   11232       8   11217   11235
+   11238       8   11217   11235   11241       8   11217   11235   11244       8
+   11214   11208   11217       8   11211   11208   11214       4   11211   11208
+   11217       8   11208   11217   11220       8   11205   11202   11208      17
+   11205   11202   11247      18   11202   11208   11211       8   11202   11208
+   11214       8   11199   11196   11202      19   11196   11202   11205      20
+   11304   11310   11313       2   11298   11292   11301       4   11295   11292
+   11298       4   11295   11292   11301       4   11286   11280   11289       4
+   11283   11280   11286       4   11283   11280   11289       4   11277   11274
+   11280       8   11277   11274   11292       8   11274   11280   11283       8
+   11274   11280   11286       8   11274   11280   11289       8   11274   11292
+   11295       8   11274   11292   11298       8   11274   11292   11301       8
+   11271   11265   11274       8   11268   11265   11271       4   11268   11265
+   11274       8   11265   11274   11277       8   11262   11259   11265      17
+   11262   11259   11304      18   11259   11265   11268       8   11259   11265
+   11271       8   11256   11253   11259      19   11253   11259   11262      20
+   11361   11367   11370       2   11355   11349   11358       4   11352   11349
+   11355       4   11352   11349   11358       4   11343   11337   11346       4
+   11340   11337   11343       4   11340   11337   11346       4   11334   11331
+   11337       8   11334   11331   11349       8   11331   11337   11340       8
+   11331   11337   11343       8   11331   11337   11346       8   11331   11349
+   11352       8   11331   11349   11355       8   11331   11349   11358       8
+   11328   11322   11331       8   11325   11322   11328       4   11325   11322
+   11331       8   11322   11331   11334       8   11319   11316   11322      17
+   11319   11316   11361      18   11316   11322   11325       8   11316   11322
+   11328       8   11313   11310   11316      19   11310   11316   11319      20
+   11406   11412   11415       2   11394   11388   11397      28   11391   11388
+   11394       4   11391   11388   11397      28   11385   11379   11388       8
+   11382   11379   11385       4   11382   11379   11388       8   11379   11388
+   11391       8   11379   11388   11394       8   11376   11373   11379      17
+   11376   11373   11406      18   11373   11379   11382       8   11373   11379
+   11385       8   11370   11367   11373      19   11367   11373   11376      20
+   11457   11463   11466       2   11451   11445   11454      24   11448   11445
+   11451      24   11448   11445   11454      24   11442   11445   11448      31
+   11442   11445   11451      31   11442   11445   11454      31   11439   11433
+   11442      31   11436   11433   11439      24   11436   11433   11442      31
+   11430   11424   11433       8   11427   11424   11430       4   11427   11424
+   11433       8   11424   11433   11436      17   11424   11433   11439      17
+   11421   11418   11424      17   11421   11418   11457      18   11418   11424
+   11427       8   11418   11424   11430       8   11415   11412   11418      19
+   11412   11418   11421      20   11514   11520   11523       2   11508   11502
+   11511       4   11505   11502   11508       4   11505   11502   11511       4
+   11496   11490   11499       4   11493   11490   11496       4   11493   11490
+   11499       4   11487   11484   11490       8   11487   11484   11502       8
+   11484   11490   11493       8   11484   11490   11496       8   11484   11490
+   11499       8   11484   11502   11505       8   11484   11502   11508       8
+   11484   11502   11511       8   11481   11475   11484       8   11478   11475
+   11481       4   11478   11475   11484       8   11475   11484   11487       8
+   11472   11469   11475      17   11472   11469   11514      18   11469   11475
+   11478       8   11469   11475   11481       8   11466   11463   11469      19
+   11463   11469   11472      20   11550   11556   11559       2   11538   11532
+   11541      28   11535   11532   11538       4   11535   11532   11541      28
+   11529   11526   11532      17   11529   11526   11550      18   11526   11532
+   11535       8   11526   11532   11538       8   11523   11520   11526      19
+   11520   11526   11529      20   11580   11586   11589       2   11574   11568
+   11577       4   11571   11568   11574       4   11571   11568   11577       4
+   11565   11562   11568      17   11565   11562   11580      18   11562   11568
+   11571       8   11562   11568   11574       8   11562   11568   11577       8
+   11559   11556   11562      19   11556   11562   11565      20   11622   11619
+   11625      52   11619   11625   11628      53   11616   11613   11619      54
+   11613   11619   11622      55   11610   11613   11616      58   11607   11625
+   11628      62   11604   11598   11607      63   11601   11598   11604       4
+   11601   11598   11607      63   11595   11592   11598      17   11595   11592
+   11631      18   11592   11598   11601       8   11592   11598   11604       8
+   11589   11586   11592      19   11586   11592   11595      20   11817   11814
+   11820      90   11811   11805   11814      91   11808   11805   11811      92
+   11808   11805   11814      91   11805   11814   11817      93   11805   11814
+   11820      93   11802   11796   11805      91   11799   11796   11802      92
+   11799   11796   11805      91   11796   11805   11808      91   11796   11805
+   11811      91   11793   11787   11796      91   11790   11787   11793      92
+   11790   11787   11796      91   11787   11796   11799      91   11787   11796
+   11802      91   11784   11778   11787      93   11781   11778   11784      90
+   11781   11778   11787      93   11778   11787   11790      91   11778   11787
+   11793      91   11775   11778   11781      96   11775   11778   11784      96
+   11775   11814   11817      96   11775   11814   11820      96   11772   11766
+   11775      96   11769   11766   11772      90   11769   11766   11775      96
+   11763   11757   11766      93   11760   11757   11763      90   11760   11757
+   11766      93   11757   11766   11769      93   11757   11766   11772      93
+   11754   11757   11760      98   11754   11757   11763      98   11748   11745
+   11751     101   11742   11739   11745     101   11739   11745   11748     101
+   11733   11730   11751     101   11730   11727   11736     101   11727   11730
+   11733     101   11724   11727   11736     101   11724   11739   11742     101
+   11709   11706   11712     101   11703   11700   11706     101   11700   11706
+   11709     101   11691   11694   11697     111   11691   11700   11703     101
+   11688   11685   11691     101   11682   11685   11688     101   11670   11667
+   11673     101   11664   11661   11667     101   11661   11667   11670     101
+   11655   11652   11673     101   11652   11649   11658     101   11649   11652
+   11655     101   11646   11649   11658     101   11646   11661   11664     101
+   11643   11640   11646     111
+%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
+      93       1      87      93      99       3      63      57      75      16
+      48      42      87       5      48      57      63      16      48      57
+      75      16      42      48      57      16      42      87      90       9
+      42      87      93      10      36      42      48      21      36      42
+      87      22     123     120     126       1     120     126     132       3
+     105      99     120       5      99     105     114      26      99     120
+     123       9      99     120     126      10      93      99     105      21
+      93      99     120      22     180     177     183       1     177     183
+     189       3     153     147     165      16     138     132     177       5
+     138     147     153      16     138     147     165      16     132     138
+     147      16     132     177     180       9     132     177     183      10
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