Repository: openmm/openmm — pull request #4989 (cpp)
Title: Update CHARMM36 2024 and add water models

Include fixes and improvements from openmm/openmmforcefields#386, and add solvent XML files specifically intended for use with the 2024 release of CHARMM36 (differences include new NBFIXes and changed NBFIX parameters).  Fixes #4976.

Resolved issues:
title: Issues with the new charmm36_2024.xml and water
body: I am getting an error adding water using the new charm forcefield.  
I modified the modeller to print out the script that causes the issue of self._scripts (code attached), hope that helps to fix it.

```
pdb = PDBFile(pdb_file)
forcefield = ForceField('charmm36_2024.xml',"charmm36/water.xml")
modeller = Modeller(fixer.topology, fixer.positions)
modeller.addSolvent(forcefield, padding=5.0*unit.nanometers)
```

[script_causing_the_crash.txt](https://github.com/user-attachments/files/20847095/script_causing_the_crash.txt)

Traceback (most recent call last):
  File "/home/ubuntu/test.py", line 34, in <module>
    modeller.addSolvent(forcefield, padding=5.0*unit.nanometers)
  File "/venv/lib/python3.11/site-packages/openmm/app/modeller.py", line 662, in addSolvent
    self._addIons(forcefield, numTotalWaters, waterPos, positiveIon=positiveIon, negativeIon=negativeIon, ionicStrength=ionicStrength, neutralize=neutralize, residueTemplates=newResidueTemplates)
  File "/venv/lib/python3.11/site-packages/openmm/app/modeller.py", line 311, in _addIons
    system = forcefield.createSystem(self.topology, residueTemplates=residueTemplates)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/venv/lib/python3.11/site-packages/openmm/app/forcefield.py", line 1433, in createSystem
    exec(script, locals())
  File "<string>", line 49, in <module>
IndexError: list index out of range


## IMPORTANT INSTRUCTIONS

1. If you edit a python file, you MUST run 'make PythonInstall' inside the build directory
2. If you edit a c++ file, you MUST run 'make -j4 && make install" inside the build directory

Hints:

Fix patch:
diff --git a/docs-source/usersguide/application/02_running_sims.rst b/docs-source/usersguide/application/02_running_sims.rst
index 06414e3550..1485c9f8a8 100644
--- a/docs-source/usersguide/application/02_running_sims.rst
+++ b/docs-source/usersguide/application/02_running_sims.rst
@@ -590,31 +590,31 @@ for full references).
 
 .. tabularcolumns:: |l|L|
 
-=================================  ============================================
-File                               Parameters
-=================================  ============================================
-:file:`charmm36_2024.xml`          Protein, DNA, RNA, lipids, carbohydrates, and small molecules
-:file:`charmm36/water.xml`         Default CHARMM water model (a modified version of TIP3P\ :cite:`Jorgensen1983`) and ions
-:file:`charmm36/spce.xml`          SPC/E water model\ :cite:`Berendsen1987` and ions
-:file:`charmm36/tip3p-pme-b.xml`   TIP3P-PME-B water model\ :cite:`Price2004` and ions
-:file:`charmm36/tip3p-pme-f.xml`   TIP3P-PME-F water model\ :cite:`Price2004` and ions
-:file:`charmm36/tip4pew.xml`       TIP4P-Ew water model\ :cite:`Horn2004` and ions
-:file:`charmm36/tip4p2005.xml`     TIP4P-2005 water model\ :cite:`Abascal2005` and ions
-:file:`charmm36/tip5p.xml`         TIP5P water model\ :cite:`Mahoney2000` and ions
-:file:`charmm36/tip5pew.xml`       TIP5P-Ew water model\ :cite:`Rick2004` and ions
-=================================  ============================================
+=====================================  =========================================
+File                                   Parameters
+=====================================  =========================================
+:file:`charmm36_2024.xml`              Protein, DNA, RNA, lipids, carbohydrates, and small molecules
+:file:`charmm36_2024/water.xml`        Default CHARMM water model (a modified version of TIP3P\ :cite:`Jorgensen1983`) and ions
+:file:`charmm36_2024/spce.xml`         SPC/E water model\ :cite:`Berendsen1987` and ions
+:file:`charmm36_2024/tip3p-pme-b.xml`  TIP3P-PME-B water model\ :cite:`Price2004` and ions
+:file:`charmm36_2024/tip3p-pme-f.xml`  TIP3P-PME-F water model\ :cite:`Price2004` and ions
+:file:`charmm36_2024/tip4pew.xml`      TIP4P-Ew water model\ :cite:`Horn2004` and ions
+:file:`charmm36_2024/tip4p2005.xml`    TIP4P-2005 water model\ :cite:`Abascal2005` and ions
+:file:`charmm36_2024/tip5p.xml`        TIP5P water model\ :cite:`Mahoney2000` and ions
+:file:`charmm36_2024/tip5pew.xml`      TIP5P-Ew water model\ :cite:`Rick2004` and ions
+=====================================  =========================================
 
 The file :file:`charmm36_2024.xml` bundles everything but the water and ions into a single
 file.  In most cases, you can simply include that file, plus one of the water models,
-such as :file:`charmm36/water.xml`, which specifies the default CHARMM water model
+such as :file:`charmm36_2024/water.xml`, which specifies the default CHARMM water model
 (a modified version of TIP3P\ :cite:`Jorgensen1983`) and ions:
 ::
 
-    forcefield = ForceField('charmm36_2024.xml', 'charmm36/water.xml')
+    forcefield = ForceField('charmm36_2024.xml', 'charmm36_2024/water.xml')
 
-.. tip:: The solvent model XML files included under the :file:`charmm36/` directory
+.. tip:: The solvent model XML files included under the :file:`charmm36_2024/` directory
          include both water *and* ions compatible with that water model, so if you
-         mistakenly specify :file:`tip3p.xml` instead of :file:`charmm36/water.xml`,
+         mistakenly specify :file:`tip3p.xml` instead of :file:`charmm36_2024/water.xml`,
          you run the risk of having :class:`ForceField` raise an exception due to
          missing parameters for ions in your system.
 
@@ -641,6 +641,13 @@ such as :file:`charmm36/water.xml`, which specifies the default CHARMM water mod
          `CHARMM-GUI <http://charmm-gui.org/>`_, it's easiest to load
          the PSF file directly, as discussed in Section :numref:`using-charmm-files`.
 
+.. warning:: Solvent model files in the :file:`charmm36_2024/` directory are
+             designed for use with :file:`charmm36_2024.xml`, and those in the
+             :file:`charmm36/` directory are designed for use with an older
+             release of the CHARMM force field found in :file:`charmm36.xml` and
+             described below.  Be sure to load the correct version of the
+             solvent model you wish to use along with the main force field file.
+
 .. warning:: Some residues and patches are not included in this port of
              CHARMM36, either due to a lack of support for certain CHARMM
              features in `ParmEd <https://github.com/parmed/parmed>`_, or
@@ -764,6 +771,7 @@ File                           Force Field
 :code:`amber03.xml`            Amber03\ :cite:`Duan2003`
 :code:`amber10.xml`            Amber10 (documented in the AmberTools_ manual as `ff10`)
 :code:`charmm36.xml`           July 2017 release of the CHARMM36 force field without CHARMM36m protein parameters
+:code:`charmm36/*.xml`         Parameters for water models and ions specifically for use with :code:`charmm36.xml`
 :code:`charmm_polar_2013.xml`  2013 version of the CHARMM polarizable force field\ :cite:`Lopes2013`
 :code:`charmm_polar_2019.xml`  2019 version of the CHARMM polarizable force field\ :cite:`Lopes2013`
 =============================  ==================================================================================
diff --git a/wrappers/python/openmm/app/data/charmm36.xml b/wrappers/python/openmm/app/data/charmm36.xml
index 99085f10ce..d98e27011c 100644
--- a/wrappers/python/openmm/app/data/charmm36.xml
+++ b/wrappers/python/openmm/app/data/charmm36.xml
@@ -103763,4 +103763,12 @@
     <NBFixPair epsilon="0.8631592000000001" sigma="0.25134925534893393" type1="MG" type2="SO"/>
     <NBFixPair epsilon="0.8414024" sigma="0.25219560913116723" type1="MG" type2="SS1"/>
   </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
 </ForceField>
diff --git a/wrappers/python/openmm/app/data/charmm36/spce.xml b/wrappers/python/openmm/app/data/charmm36/spce.xml
index 475dca6ffb..7160a613ab 100644
--- a/wrappers/python/openmm/app/data/charmm36/spce.xml
+++ b/wrappers/python/openmm/app/data/charmm36/spce.xml
@@ -121,4 +121,12 @@
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OC2D2" type2="SOD"/>
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OG2D2" type2="SOD"/>
   </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
 </ForceField>
diff --git a/wrappers/python/openmm/app/data/charmm36/tip3p-pme-b.xml b/wrappers/python/openmm/app/data/charmm36/tip3p-pme-b.xml
index 64e993e9fd..eeeef0cc8b 100644
--- a/wrappers/python/openmm/app/data/charmm36/tip3p-pme-b.xml
+++ b/wrappers/python/openmm/app/data/charmm36/tip3p-pme-b.xml
@@ -121,4 +121,12 @@
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OC2D2" type2="SOD"/>
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OG2D2" type2="SOD"/>
   </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
 </ForceField>
diff --git a/wrappers/python/openmm/app/data/charmm36/tip3p-pme-f.xml b/wrappers/python/openmm/app/data/charmm36/tip3p-pme-f.xml
index ed4083e6d8..b6cdbdb0b6 100644
--- a/wrappers/python/openmm/app/data/charmm36/tip3p-pme-f.xml
+++ b/wrappers/python/openmm/app/data/charmm36/tip3p-pme-f.xml
@@ -121,4 +121,12 @@
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OC2D2" type2="SOD"/>
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OG2D2" type2="SOD"/>
   </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
 </ForceField>
diff --git a/wrappers/python/openmm/app/data/charmm36/tip4p2005.xml b/wrappers/python/openmm/app/data/charmm36/tip4p2005.xml
index 3c9a57eded..6fe5f095a1 100644
--- a/wrappers/python/openmm/app/data/charmm36/tip4p2005.xml
+++ b/wrappers/python/openmm/app/data/charmm36/tip4p2005.xml
@@ -127,4 +127,12 @@
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OC2D2" type2="SOD"/>
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OG2D2" type2="SOD"/>
   </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
 </ForceField>
diff --git a/wrappers/python/openmm/app/data/charmm36/tip4pew.xml b/wrappers/python/openmm/app/data/charmm36/tip4pew.xml
index 1c6a1f08ff..026353640f 100644
--- a/wrappers/python/openmm/app/data/charmm36/tip4pew.xml
+++ b/wrappers/python/openmm/app/data/charmm36/tip4pew.xml
@@ -127,4 +127,12 @@
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OC2D2" type2="SOD"/>
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OG2D2" type2="SOD"/>
   </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
 </ForceField>
diff --git a/wrappers/python/openmm/app/data/charmm36/tip5p.xml b/wrappers/python/openmm/app/data/charmm36/tip5p.xml
index 57f09d98fe..e13fdeead6 100644
--- a/wrappers/python/openmm/app/data/charmm36/tip5p.xml
+++ b/wrappers/python/openmm/app/data/charmm36/tip5p.xml
@@ -129,4 +129,12 @@
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OC2D2" type2="SOD"/>
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OG2D2" type2="SOD"/>
   </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
 </ForceField>
diff --git a/wrappers/python/openmm/app/data/charmm36/tip5pew.xml b/wrappers/python/openmm/app/data/charmm36/tip5pew.xml
index 7696af7450..d21cc20e40 100644
--- a/wrappers/python/openmm/app/data/charmm36/tip5pew.xml
+++ b/wrappers/python/openmm/app/data/charmm36/tip5pew.xml
@@ -129,4 +129,12 @@
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OC2D2" type2="SOD"/>
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OG2D2" type2="SOD"/>
   </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
 </ForceField>
diff --git a/wrappers/python/openmm/app/data/charmm36/water.xml b/wrappers/python/openmm/app/data/charmm36/water.xml
index 73828b013c..1310ee096c 100644
--- a/wrappers/python/openmm/app/data/charmm36/water.xml
+++ b/wrappers/python/openmm/app/data/charmm36/water.xml
@@ -127,4 +127,12 @@
     <NBFixPair epsilon="0.31388368000000005" sigma="0.2877602859593296" type1="OG2D2" type2="SOD"/>
     <NBFixPair epsilon="0.31388368000000005" sigma="0.28152399493234725" type1="OG2P1" type2="SOD"/>
   </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
 </ForceField>
diff --git a/wrappers/python/openmm/app/data/charmm36_2024.xml b/wrappers/python/openmm/app/data/charmm36_2024.xml
index e4d3f4f6ea..e8a09317b6 100644
--- a/wrappers/python/openmm/app/data/charmm36_2024.xml
+++ b/wrappers/python/openmm/app/data/charmm36_2024.xml
@@ -1,6 +1,6 @@
 <ForceField>
   <Info>
-    <DateGenerated>2025-05-02</DateGenerated>
+    <DateGenerated>2025-06-23</DateGenerated>
     <Source Source="toppar/top_all36_prot.rtf" md5hash="4e53dc8450d0533691e95e37c2648d20" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/top_all36_prot.rtf</Source>
     <Source Source="toppar/par_all36m_prot.prm" md5hash="ff62b63c74f62fde2e1a458c0eaa29c9" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/par_all36m_prot.prm</Source>
     <Source Source="toppar/top_all36_na.rtf" md5hash="ffd9d681ff73591157e2458e336ab4a3" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/top_all36_na.rtf</Source>
@@ -60776,183 +60776,6 @@
     <Type class="HAL3" element="H" mass="1.008" name="LPC14-H14X" />
     <Type class="HAL3" element="H" mass="1.008" name="LPC14-H14Y" />
     <Type class="HAL3" element="H" mass="1.008" name="LPC14-H14Z" />
-    <Type class="SL" element="S" mass="32.06" name="SB3-10-S" />
-    <Type class="OSL" element="O" mass="15.9994" name="SB3-10-O1" />
-    <Type class="OSL" element="O" mass="15.9994" name="SB3-10-O2" />
-    <Type class="OSL" element="O" mass="15.9994" name="SB3-10-O3" />
-    <Type class="CTL2" element="C" mass="12.011" name="SB3-10-C25" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H25A" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H25B" />
-    <Type class="CTL2" element="C" mass="12.011" name="SB3-10-C24" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H24A" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H24B" />
-    <Type class="NTL" element="N" mass="14.007" name="SB3-10-N" />
-    <Type class="CTL2" element="C" mass="12.011" name="SB3-10-C1" />
-    <Type class="CTL5" element="C" mass="12.011" name="SB3-10-C21" />
-    <Type class="CTL5" element="C" mass="12.011" name="SB3-10-C22" />
-    <Type class="CTL2" element="C" mass="12.011" name="SB3-10-C23" />
-    <Type class="HL" element="H" mass="1.008" name="SB3-10-H1A" />
-    <Type class="HL" element="H" mass="1.008" name="SB3-10-H1B" />
-    <Type class="HL" element="H" mass="1.008" name="SB3-10-H21A" />
-    <Type class="HL" element="H" mass="1.008" name="SB3-10-H21B" />
-    <Type class="HL" element="H" mass="1.008" name="SB3-10-H21C" />
-    <Type class="HL" element="H" mass="1.008" name="SB3-10-H22A" />
-    <Type class="HL" element="H" mass="1.008" name="SB3-10-H22B" />
-    <Type class="HL" element="H" mass="1.008" name="SB3-10-H22C" />
-    <Type class="HL" element="H" mass="1.008" name="SB3-10-H23A" />
-    <Type class="HL" element="H" mass="1.008" name="SB3-10-H23B" />
-    <Type class="CTL2" element="C" mass="12.011" name="SB3-10-C2" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H2A" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H2B" />
-    <Type class="CTL2" element="C" mass="12.011" name="SB3-10-C3" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H3A" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H3B" />
-    <Type class="CTL2" element="C" mass="12.011" name="SB3-10-C4" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H4A" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H4B" />
-    <Type class="CTL2" element="C" mass="12.011" name="SB3-10-C5" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H5A" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H5B" />
-    <Type class="CTL2" element="C" mass="12.011" name="SB3-10-C6" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H6A" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H6B" />
-    <Type class="CTL2" element="C" mass="12.011" name="SB3-10-C7" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H7A" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H7B" />
-    <Type class="CTL2" element="C" mass="12.011" name="SB3-10-C8" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H8A" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H8B" />
-    <Type class="CTL2" element="C" mass="12.011" name="SB3-10-C9" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H9A" />
-    <Type class="HAL2" element="H" mass="1.008" name="SB3-10-H9B" />
-    <Type class="CTL3" element="C" mass="12.011" name="SB3-10-C10" />
-    <Type class="HAL3" element="H" mass="1.008" name="SB3-10-H10A" />
-    <Type class="HAL3" element="H" mass="1.008" name="SB3-10-H10B" />
-    <Type class="HAL3" element="H" mass="1.008" name="SB3-10-H10C" />
-    <Type class="SL" element="S" mass="32.06" name="SB3-12-S" />
-    <Type class="OSL" element="O" mass="15.9994" name="SB3-12-O1" />
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-      <Atom charge="0.09" name="H6B" type="SB3-12-H6B" />
-      <Atom charge="-0.18" name="C7" type="SB3-12-C7" />
-      <Atom charge="0.09" name="H7A" type="SB3-12-H7A" />
-      <Atom charge="0.09" name="H7B" type="SB3-12-H7B" />
-      <Atom charge="-0.18" name="C8" type="SB3-12-C8" />
-      <Atom charge="0.09" name="H8A" type="SB3-12-H8A" />
-      <Atom charge="0.09" name="H8B" type="SB3-12-H8B" />
-      <Atom charge="-0.18" name="C9" type="SB3-12-C9" />
-      <Atom charge="0.09" name="H9A" type="SB3-12-H9A" />
-      <Atom charge="0.09" name="H9B" type="SB3-12-H9B" />
-      <Atom charge="-0.18" name="C10" type="SB3-12-C10" />
-      <Atom charge="0.09" name="H10A" type="SB3-12-H10A" />
-      <Atom charge="0.09" name="H10B" type="SB3-12-H10B" />
-      <Atom charge="-0.18" name="C11" type="SB3-12-C11" />
-      <Atom charge="0.09" name="H11A" type="SB3-12-H11A" />
-      <Atom charge="0.09" name="H11B" type="SB3-12-H11B" />
-      <Atom charge="-0.27" name="C12" type="SB3-12-C12" />
-      <Atom charge="0.09" name="H12A" type="SB3-12-H12A" />
-      <Atom charge="0.09" name="H12B" type="SB3-12-H12B" />
-      <Atom charge="0.09" name="H12C" type="SB3-12-H12C" />
-      <Bond atomName1="S" atomName2="O1" />
-      <Bond atomName1="S" atomName2="O2" />
-      <Bond atomName1="S" atomName2="O3" />
-      <Bond atomName1="S" atomName2="C25" />
-      <Bond atomName1="C25" atomName2="H25A" />
-      <Bond atomName1="C25" atomName2="H25B" />
-      <Bond atomName1="C25" atomName2="C24" />
-      <Bond atomName1="C24" atomName2="H24A" />
-      <Bond atomName1="C24" atomName2="H24B" />
-      <Bond atomName1="C24" atomName2="C23" />
-      <Bond atomName1="C23" atomName2="H23A" />
-      <Bond atomName1="C23" atomName2="H23B" />
-      <Bond atomName1="N" atomName2="C1" />
-      <Bond atomName1="N" atomName2="C21" />
-      <Bond atomName1="N" atomName2="C22" />
-      <Bond atomName1="N" atomName2="C23" />
-      <Bond atomName1="C21" atomName2="H21A" />
-      <Bond atomName1="C21" atomName2="H21B" />
-      <Bond atomName1="C21" atomName2="H21C" />
-      <Bond atomName1="C22" atomName2="H22A" />
-      <Bond atomName1="C22" atomName2="H22B" />
-      <Bond atomName1="C22" atomName2="H22C" />
-      <Bond atomName1="C1" atomName2="H1A" />
-      <Bond atomName1="C1" atomName2="H1B" />
-      <Bond atomName1="C1" atomName2="C2" />
-      <Bond atomName1="C2" atomName2="H2A" />
-      <Bond atomName1="C2" atomName2="H2B" />
-      <Bond atomName1="C2" atomName2="C3" />
-      <Bond atomName1="C3" atomName2="H3A" />
-      <Bond atomName1="C3" atomName2="H3B" />
-      <Bond atomName1="C3" atomName2="C4" />
-      <Bond atomName1="C4" atomName2="H4A" />
-      <Bond atomName1="C4" atomName2="H4B" />
-      <Bond atomName1="C4" atomName2="C5" />
-      <Bond atomName1="C5" atomName2="H5A" />
-      <Bond atomName1="C5" atomName2="H5B" />
-      <Bond atomName1="C5" atomName2="C6" />
-      <Bond atomName1="C6" atomName2="H6A" />
-      <Bond atomName1="C6" atomName2="H6B" />
-      <Bond atomName1="C6" atomName2="C7" />
-      <Bond atomName1="C7" atomName2="H7A" />
-      <Bond atomName1="C7" atomName2="H7B" />
-      <Bond atomName1="C7" atomName2="C8" />
-      <Bond atomName1="C8" atomName2="H8A" />
-      <Bond atomName1="C8" atomName2="H8B" />
-      <Bond atomName1="C8" atomName2="C9" />
-      <Bond atomName1="C9" atomName2="H9A" />
-      <Bond atomName1="C9" atomName2="H9B" />
-      <Bond atomName1="C9" atomName2="C10" />
-      <Bond atomName1="C10" atomName2="H10A" />
-      <Bond atomName1="C10" atomName2="H10B" />
-      <Bond atomName1="C10" atomName2="C11" />
-      <Bond atomName1="C11" atomName2="H11A" />
-      <Bond atomName1="C11" atomName2="H11B" />
-      <Bond atomName1="C11" atomName2="C12" />
-      <Bond atomName1="C12" atomName2="H12A" />
-      <Bond atomName1="C12" atomName2="H12B" />
-      <Bond atomName1="C12" atomName2="H12C" />
-      <AllowPatch name="ACE_0" />
-      <AllowPatch name="OMEF_0" />
-    </Residue>
-    <Residue name="SB3-14">
-      <Atom charge="0.73" name="S" type="SB3-14-S" />
-      <Atom charge="-0.55" name="O1" type="SB3-14-O1" />
-      <Atom charge="-0.55" name="O2" type="SB3-14-O2" />
-      <Atom charge="-0.55" name="O3" type="SB3-14-O3" />
-      <Atom charge="-0.26" name="C25" type="SB3-14-C25" />
-      <Atom charge="0.09" name="H25A" type="SB3-14-H25A" />
-      <Atom charge="0.09" name="H25B" type="SB3-14-H25B" />
-      <Atom charge="-0.18" name="C24" type="SB3-14-C24" />
-      <Atom charge="0.09" name="H24A" type="SB3-14-H24A" />
-      <Atom charge="0.09" name="H24B" type="SB3-14-H24B" />
-      <Atom charge="-0.6" name="N" type="SB3-14-N" />
-      <Atom charge="-0.1" name="C1" type="SB3-14-C1" />
-      <Atom charge="-0.35" name="C21" type="SB3-14-C21" />
-      <Atom charge="-0.35" name="C22" type="SB3-14-C22" />
-      <Atom charge="-0.1" name="C23" type="SB3-14-C23" />
-      <Atom charge="0.25" name="H1A" type="SB3-14-H1A" />
-      <Atom charge="0.25" name="H1B" type="SB3-14-H1B" />
-      <Atom charge="0.25" name="H21A" type="SB3-14-H21A" />
-      <Atom charge="0.25" name="H21B" type="SB3-14-H21B" />
-      <Atom charge="0.25" name="H21C" type="SB3-14-H21C" />
-      <Atom charge="0.25" name="H22A" type="SB3-14-H22A" />
-      <Atom charge="0.25" name="H22B" type="SB3-14-H22B" />
-      <Atom charge="0.25" name="H22C" type="SB3-14-H22C" />
-      <Atom charge="0.25" name="H23A" type="SB3-14-H23A" />
-      <Atom charge="0.25" name="H23B" type="SB3-14-H23B" />
-      <Atom charge="-0.18" name="C2" type="SB3-14-C2" />
-      <Atom charge="0.09" name="H2A" type="SB3-14-H2A" />
-      <Atom charge="0.09" name="H2B" type="SB3-14-H2B" />
-      <Atom charge="-0.18" name="C3" type="SB3-14-C3" />
-      <Atom charge="0.09" name="H3A" type="SB3-14-H3A" />
-      <Atom charge="0.09" name="H3B" type="SB3-14-H3B" />
-      <Atom charge="-0.18" name="C4" type="SB3-14-C4" />
-      <Atom charge="0.09" name="H4A" type="SB3-14-H4A" />
-      <Atom charge="0.09" name="H4B" type="SB3-14-H4B" />
-      <Atom charge="-0.18" name="C5" type="SB3-14-C5" />
-      <Atom charge="0.09" name="H5A" type="SB3-14-H5A" />
-      <Atom charge="0.09" name="H5B" type="SB3-14-H5B" />
-      <Atom charge="-0.18" name="C6" type="SB3-14-C6" />
-      <Atom charge="0.09" name="H6A" type="SB3-14-H6A" />
-      <Atom charge="0.09" name="H6B" type="SB3-14-H6B" />
-      <Atom charge="-0.18" name="C7" type="SB3-14-C7" />
-      <Atom charge="0.09" name="H7A" type="SB3-14-H7A" />
-      <Atom charge="0.09" name="H7B" type="SB3-14-H7B" />
-      <Atom charge="-0.18" name="C8" type="SB3-14-C8" />
-      <Atom charge="0.09" name="H8A" type="SB3-14-H8A" />
-      <Atom charge="0.09" name="H8B" type="SB3-14-H8B" />
-      <Atom charge="-0.18" name="C9" type="SB3-14-C9" />
-      <Atom charge="0.09" name="H9A" type="SB3-14-H9A" />
-      <Atom charge="0.09" name="H9B" type="SB3-14-H9B" />
-      <Atom charge="-0.18" name="C10" type="SB3-14-C10" />
-      <Atom charge="0.09" name="H10A" type="SB3-14-H10A" />
-      <Atom charge="0.09" name="H10B" type="SB3-14-H10B" />
-      <Atom charge="-0.18" name="C11" type="SB3-14-C11" />
-      <Atom charge="0.09" name="H11A" type="SB3-14-H11A" />
-      <Atom charge="0.09" name="H11B" type="SB3-14-H11B" />
-      <Atom charge="-0.18" name="C12" type="SB3-14-C12" />
-      <Atom charge="0.09" name="H12A" type="SB3-14-H12A" />
-      <Atom charge="0.09" name="H12B" type="SB3-14-H12B" />
-      <Atom charge="-0.18" name="C13" type="SB3-14-C13" />
-      <Atom charge="0.09" name="H13A" type="SB3-14-H13A" />
-      <Atom charge="0.09" name="H13B" type="SB3-14-H13B" />
-      <Atom charge="-0.27" name="C14" type="SB3-14-C14" />
-      <Atom charge="0.09" name="H14A" type="SB3-14-H14A" />
-      <Atom charge="0.09" name="H14B" type="SB3-14-H14B" />
-      <Atom charge="0.09" name="H14C" type="SB3-14-H14C" />
-      <Bond atomName1="S" atomName2="O1" />
-      <Bond atomName1="S" atomName2="O2" />
-      <Bond atomName1="S" atomName2="O3" />
-      <Bond atomName1="S" atomName2="C25" />
-      <Bond atomName1="C25" atomName2="H25A" />
-      <Bond atomName1="C25" atomName2="H25B" />
-      <Bond atomName1="C25" atomName2="C24" />
-      <Bond atomName1="C24" atomName2="H24A" />
-      <Bond atomName1="C24" atomName2="H24B" />
-      <Bond atomName1="C24" atomName2="C23" />
-      <Bond atomName1="C23" atomName2="H23A" />
-      <Bond atomName1="C23" atomName2="H23B" />
-      <Bond atomName1="N" atomName2="C1" />
-      <Bond atomName1="N" atomName2="C21" />
-      <Bond atomName1="N" atomName2="C22" />
-      <Bond atomName1="N" atomName2="C23" />
-      <Bond atomName1="C21" atomName2="H21A" />
-      <Bond atomName1="C21" atomName2="H21B" />
-      <Bond atomName1="C21" atomName2="H21C" />
-      <Bond atomName1="C22" atomName2="H22A" />
-      <Bond atomName1="C22" atomName2="H22B" />
-      <Bond atomName1="C22" atomName2="H22C" />
-      <Bond atomName1="C1" atomName2="H1A" />
-      <Bond atomName1="C1" atomName2="H1B" />
-      <Bond atomName1="C1" atomName2="C2" />
-      <Bond atomName1="C2" atomName2="H2A" />
-      <Bond atomName1="C2" atomName2="H2B" />
-      <Bond atomName1="C2" atomName2="C3" />
-      <Bond atomName1="C3" atomName2="H3A" />
-      <Bond atomName1="C3" atomName2="H3B" />
-      <Bond atomName1="C3" atomName2="C4" />
-      <Bond atomName1="C4" atomName2="H4A" />
-      <Bond atomName1="C4" atomName2="H4B" />
-      <Bond atomName1="C4" atomName2="C5" />
-      <Bond atomName1="C5" atomName2="H5A" />
-      <Bond atomName1="C5" atomName2="H5B" />
-      <Bond atomName1="C5" atomName2="C6" />
-      <Bond atomName1="C6" atomName2="H6A" />
-      <Bond atomName1="C6" atomName2="H6B" />
-      <Bond atomName1="C6" atomName2="C7" />
-      <Bond atomName1="C7" atomName2="H7A" />
-      <Bond atomName1="C7" atomName2="H7B" />
-      <Bond atomName1="C7" atomName2="C8" />
-      <Bond atomName1="C8" atomName2="H8A" />
-      <Bond atomName1="C8" atomName2="H8B" />
-      <Bond atomName1="C8" atomName2="C9" />
-      <Bond atomName1="C9" atomName2="H9A" />
-      <Bond atomName1="C9" atomName2="H9B" />
-      <Bond atomName1="C9" atomName2="C10" />
-      <Bond atomName1="C10" atomName2="H10A" />
-      <Bond atomName1="C10" atomName2="H10B" />
-      <Bond atomName1="C10" atomName2="C11" />
-      <Bond atomName1="C11" atomName2="H11A" />
-      <Bond atomName1="C11" atomName2="H11B" />
-      <Bond atomName1="C11" atomName2="C12" />
-      <Bond atomName1="C12" atomName2="H12A" />
-      <Bond atomName1="C12" atomName2="H12B" />
-      <Bond atomName1="C12" atomName2="C13" />
-      <Bond atomName1="C13" atomName2="H13A" />
-      <Bond atomName1="C13" atomName2="H13B" />
-      <Bond atomName1="C13" atomName2="C14" />
-      <Bond atomName1="C14" atomName2="H14A" />
-      <Bond atomName1="C14" atomName2="H14B" />
-      <Bond atomName1="C14" atomName2="H14C" />
-      <AllowPatch name="ACE_0" />
-      <AllowPatch name="OMEF_0" />
-    </Residue>
     <Residue name="LAPAO">
       <Atom charge="-0.83" name="N" type="LAPAO-N" />
       <Atom charge="-0.35" name="C13" type="LAPAO-C13" />
@@ -255578,15 +255038,4231 @@
 import math
 import openmm
 
-residue_impropers = {'ALA': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))), 'ARG': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CZ'), (0, 'NH1'), (0, 'NH2'), (0, 'NE')), ((0, 'NH1'), (0, 'HH11'), (0, 'HH12'), (0, 'CZ')), ((0, 'NH2'), (0, 'HH21'), (0, 'HH22'), (0, 'CZ'))), 'ASN': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CG'), (0, 'ND2'), (0, 'CB'), (0, 'OD1')), ((0, 'CG'), (0, 'CB'), (0, 'ND2'), (0, 'OD1')), ((0, 'ND2'), (0, 'CG'), (0, 'HD21'), (0, 'HD22')), ((0, 'ND2'), (0, 'CG'), (0, 'HD22'), (0, 'HD21'))), 'ASP': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CG'), (0, 'CB'), (0, 'OD2'), (0, 'OD1'))), 'CYS': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))), 'GLN': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CD'), (0, 'NE2'), (0, 'CG'), (0, 'OE1')), ((0, 'CD'), (0, 'CG'), (0, 'NE2'), (0, 'OE1')), ((0, 'NE2'), (0, 'CD'), (0, 'HE21'), (0, 'HE22')), ((0, 'NE2'), (0, 'CD'), (0, 'HE22'), (0, 'HE21'))), 'GLU': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CD'), (0, 'CG'), (0, 'OE2'), (0, 'OE1'))), 'GLY': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))), 'HSD': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, 'HD1')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, 'HD1')), ((0, 'CD2'), (0, 'NE2'), (0, 'CG'), (0, 'HD2')), ((0, 'CE1'), (0, 'NE2'), (0, 'ND1'), (0, 'HE1')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))), 'HSE': (((0, 'NE2'), (0, 'CD2'), (0, 'CE1'), (0, 'HE2')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 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-delete_impropers = {'AMGA': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), 'GMGA': (((0, 'CG'), (0, 'OG2'), (0, 'OG1'), (0, 'CC3')),), 'DMGA': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')), ((0, 'CG'), (0, 'OG2'), (0, 'OG1'), (0, 'CC3'))), 'AMGT': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')), ((0, 'CG'), (0, 'OG2'), (0, 'OG1'), (0, 'CC3'))), 'ATGM': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')), ((0, 'CG'), (0, 'OG2'), (0, 'OG1'), (0, 'CC3'))), 'ABGA': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), 'GBGA': (((0, 'CG'), (0, 'OG2'), (0, 'OG1'), (0, 'CC3')),), 'DBGA': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')), ((0, 'CG'), (0, 'OG2'), (0, 'OG1'), (0, 'CC3'))), 'ALME': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), 'G4MPAB': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), 'G4PAB': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), 'G3PABR': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), 'G3PABS': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), 'BPAB': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), 'BPAT': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '3MSB': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '2MRB': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '2APP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '3APP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '4APP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '2AFP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '3AFP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '4AFP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '4FBP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '3FBP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '2FBP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '3MRB': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '2MSB': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '3A2MPP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '4A2MPP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), '3XBP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),), 'DFTO': (((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'C5M')), ((0, 'C4'), (0, 'C3'), (0, 'C5'), (0, 'F4')), ((0, 'C2'), (0, 'C1'), (0, 'C3'), (0, 'F2'))), 'ENOU': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')),), 'UENO': (((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'O4')),), '5UHG': (((0, 'C10'), (0, 'O11'), (0, 'O12'), (0, 'C9')),), '5UHA': (((0, 'C13'), (0, 'O30'), (0, 'O31'), (0, 'C12')),), 'CYTP': (((0, 'N4'), (0, 'C4'), (0, 'H41'), (0, 'H42')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'N4'))), '3MCN': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')),), 'ADEP': (((0, 'N6'), (0, 'C6'), (0, 'H61'), (0, 'H62')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'N6'))), 'ADEI': (((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'N6')),), '1MAN': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),), '6AH': (((0, 'C13'), (0, 'ODB'), (0, 'ODA'), (0, 'C12')),), 'GENO': (((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'O6')), ((0, 'N2'), (0, 'H21'), (0, 'C2'), (0, 'H22'))), '7MGE': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),), 'BUGN': (((0, 'C17'), (0, 'O17'), (0, 'O18'), (0, 'C15')),)}
+residue_impropers = {
+    'ALA': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'ARG': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CZ'), (0, 'NH1'), (0, 'NH2'), (0, 'NE')), ((0, 'NH1'), (0, 'HH11'), (0, 'HH12'), (0, 'CZ')), ((0, 'NH2'), (0, 'HH21'), (0, 'HH22'), (0, 'CZ'))),
+    'ASN': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CG'), (0, 'ND2'), (0, 'CB'), (0, 'OD1')), ((0, 'CG'), (0, 'CB'), (0, 'ND2'), (0, 'OD1')), ((0, 'ND2'), (0, 'CG'), (0, 'HD21'), (0, 'HD22')), ((0, 'ND2'), (0, 'CG'), (0, 'HD22'), (0, 'HD21'))),
+    'ASP': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CG'), (0, 'CB'), (0, 'OD2'), (0, 'OD1'))),
+    'CYS': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'GLN': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CD'), (0, 'NE2'), (0, 'CG'), (0, 'OE1')), ((0, 'CD'), (0, 'CG'), (0, 'NE2'), (0, 'OE1')), ((0, 'NE2'), (0, 'CD'), (0, 'HE21'), (0, 'HE22')), ((0, 'NE2'), (0, 'CD'), (0, 'HE22'), (0, 'HE21'))),
+    'GLU': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CD'), (0, 'CG'), (0, 'OE2'), (0, 'OE1'))),
+    'GLY': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HSD': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, 'HD1')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, 'HD1')), ((0, 'CD2'), (0, 'NE2'), (0, 'CG'), (0, 'HD2')), ((0, 'CE1'), (0, 'NE2'), (0, 'ND1'), (0, 'HE1')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HSE': (((0, 'NE2'), (0, 'CD2'), (0, 'CE1'), (0, 'HE2')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'NE2'), (0, 'CE1'), (0, 'CD2'), (0, 'HE2')), ((0, 'CD2'), (0, 'NE2'), (0, 'CG'), (0, 'HD2')), ((0, 'CE1'), (0, 'NE2'), (0, 'ND1'), (0, 'HE1')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HSP': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, 'HD1')), ((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, 'HD1')), ((0, 'NE2'), (0, 'CD2'), (0, 'CE1'), (0, 'HE2')), ((0, 'NE2'), (0, 'CE1'), (0, 'CD2'), (0, 'HE2')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'ILE': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'LEU': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'LYS': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'MET': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'PHE': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'PRO': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'CD')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'SER': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'THR': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TRP': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TYR': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'VAL': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'ALAD': (((0, 'CLP'), (0, 'CL'), (0, 'NL'), (0, 'OL')), ((0, 'NL'), (0, 'CLP'), (0, 'CA'), (0, 'HL')), ((0, 'CRP'), (0, 'CA'), (0, 'NR'), (0, 'OR')), ((0, 'NR'), (0, 'CRP'), (0, 'CR'), (0, 'HR'))),
+    'CYM': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'GUA': (((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'N2')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'O6')), ((0, 'N2'), (0, 'H21'), (0, 'C2'), (0, 'H22'))),
+    'ADE': (((0, 'N6'), (0, 'C6'), (0, 'H61'), (0, 'H62')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'N6'))),
+    'CYT': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'N4')), ((0, 'N4'), (0, 'C4'), (0, 'H41'), (0, 'H42'))),
+    'THY': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'O4')), ((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'C5M'))),
+    'URA': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'O4'))),
+    'AGLCA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'BGLCA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'BGLCA0': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'AIDOA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'BIDOA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'AGLCNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BGLCNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BGLCN0': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'AGALNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BGALNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'ANE5AC': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C5'), (0, 'HN')), ((0, 'C1'), (0, 'C2'), (0, 'O12'), (0, 'O11'))),
+    'BNE5AC': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C5'), (0, 'HN')), ((0, 'C1'), (0, 'C2'), (0, 'O12'), (0, 'O11'))),
+    'ALLOSE': (((0, 'C1'), (0, 'C2'), (0, 'O1'), (0, 'H1')),),
+    'PSICOS': (((0, 'C2'), (0, 'C1'), (0, 'C3'), (0, 'O2')),),
+    'LPPC': (((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')),),
+    'DLPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DLPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DLPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'DLPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DLPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'DMPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DPPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DPPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DPPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'DPPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DPPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DSPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DSPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DSPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'DSPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DSPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DOPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DOPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DOPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'DOPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DOPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'POPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SDPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SOPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DAPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'ACET': (((0, 'C2'), (0, 'O2'), (0, 'O1'), (0, 'C1')),),
+    'PROA': (((0, 'C1'), (0, 'O2'), (0, 'O1'), (0, 'C2')),),
+    'GUAN': (((0, 'C'), (0, 'N2'), (0, 'N3'), (0, 'N1')),),
+    'MGUA': (((0, 'C'), (0, 'N2'), (0, 'N3'), (0, 'N1')),),
+    'GLYN': (((0, 'C'), (0, 'CA'), (0, 'OT1'), (0, 'OT2')),),
+    'ACEH': (((0, 'C1'), (0, 'C2'), (0, 'O2'), (0, 'O1')),),
+    'FORM': (((0, 'C'), (0, 'N'), (0, 'O'), (0, 'HA')),),
+    'ACEM': (((0, 'C'), (0, 'CC'), (0, 'N'), (0, 'O')),),
+    'PRAM': (((0, 'C'), (0, 'CC'), (0, 'N'), (0, 'O')),),
+    'NMA': (((0, 'C'), (0, 'CL'), (0, 'N'), (0, 'O')),),
+    'AANM': (((0, 'CLP'), (0, 'CL'), (0, 'NL'), (0, 'OL')), ((0, 'CRP'), (0, 'CA'), (0, 'NR'), (0, 'OR'))),
+    'APNH': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O'))),
+    'PDIP': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O'))),
+    'PNH2': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')),),
+    'CO3': (((0, 'C1'), (0, 'O1'), (0, 'O2'), (0, 'O3')),),
+    'AALD': (((0, 'CB'), (0, 'C'), (0, 'O'), (0, 'HA')),),
+    'PALD': (((0, 'CB'), (0, 'C'), (0, 'O'), (0, 'HA')),),
+    'CALD': (((0, 'CB'), (0, 'C'), (0, 'O'), (0, 'HA')),),
+    'BALD': (((0, 'CG'), (0, 'C'), (0, 'O'), (0, 'HA')),),
+    '4AP2': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HD1'), (0, 'CE1'), (0, 'CG'), (0, 'CD1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'NG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'HG11'), (0, 'CG'), (0, 'HG12'), (0, 'NG'))),
+    '3APY': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, 'CD1')), ((0, 'HD11'), (0, 'CD1'), (0, 'HD12'), (0, 'ND1'))),
+    '34AP': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, 'CD1')), ((0, 'HD11'), (0, 'CD1'), (0, 'HD12'), (0, 'ND1')), ((0, 'NG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'HG11'), (0, 'CG'), (0, 'HG12'), (0, 'NG'))),
+    '3CPY': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG'))),
+    '3FLP': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'F1'), (0, 'CE1'), (0, 'CG'), (0, 'CD1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG'))),
+    '3ALP': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'CD1'), (0, 'CD3'), (0, 'O1'), (0, 'H3'))),
+    '3HOP': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG'))),
+    '3MEP': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'CD1'), (0, 'CE1'), (0, 'CG'), (0, 'CD3'))),
+    '3ETP': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'CD1'), (0, 'CE1'), (0, 'CG'), (0, 'CD3'))),
+    '3BPY': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'CD1'), (0, 'CE1'), (0, 'CG'), (0, 'CD3'))),
+    '3CYP': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'CD1'), (0, 'CE1'), (0, 'CG'), (0, 'C3N'))),
+    '3ACP': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'CD1'), (0, 'CE1'), (0, 'CG'), (0, 'C')), ((0, 'C'), (0, 'CD1'), (0, 'CH3'), (0, 'O'))),
+    '3NAP': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'CD1'), (0, 'CE1'), (0, 'CG'), (0, 'C')), ((0, 'C'), (0, 'CD1'), (0, 'N'), (0, 'O'))),
+    '3CAP': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'CD1'), (0, 'CE1'), (0, 'CG'), (0, 'CD3'))),
+    '3PHP': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'CD1'), (0, 'CE1'), (0, 'CG'), (0, 'CA1'))),
+    '3BNP': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'CD1'), (0, 'CE1'), (0, 'CG'), (0, 'C'))),
+    'MAS': (((0, 'C'), (0, 'C1'), (0, 'O'), (0, 'OM')),),
+    'ETAC': (((0, 'C'), (0, 'C1'), (0, 'O'), (0, 'OM')),),
+    'MPRO': (((0, 'C'), (0, 'C1'), (0, 'O'), (0, 'OM')),),
+    'ACHO': (((0, 'C'), (0, 'C7'), (0, 'O'), (0, 'OM')),),
+    'GLYC': (((0, 'C5'), (0, 'C7'), (0, 'O6'), (0, 'O4')), ((0, 'C9'), (0, 'C11'), (0, 'O10'), (0, 'O8'))),
+    'AAPM': (((0, 'C5'), (0, 'C7'), (0, 'O6'), (0, 'O4')), ((0, 'C9'), (0, 'C11'), (0, 'O10'), (0, 'O8'))),
+    'MBUT': (((0, 'C1'), (0, 'C2'), (0, 'O1'), (0, 'OM')),),
+    'CSAD': (((0, 'H62'), (0, 'C6'), (0, 'H61'), (0, 'N6')), ((0, 'N6'), (0, 'N1'), (0, 'C5'), (0, 'C6'))),
+    'CSGU': (((0, 'N2'), (0, 'N3'), (0, 'N1'), (0, 'C2')), ((0, 'O6'), (0, 'N1'), (0, 'C5'), (0, 'C6')), ((0, 'H22'), (0, 'H21'), (0, 'C2'), (0, 'N2'))),
+    'CSTH': (((0, 'O2'), (0, 'N1'), (0, 'N3'), (0, 'C2')), ((0, 'O4'), (0, 'N3'), (0, 'C5'), (0, 'C4')), ((0, 'C5M'), (0, 'C4'), (0, 'C6'), (0, 'C5'))),
+    'CSCY': (((0, 'O2'), (0, 'N1'), (0, 'N3'), (0, 'C2')), ((0, 'N4'), (0, 'N3'), (0, 'C5'), (0, 'C4')), ((0, 'H42'), (0, 'C4'), (0, 'H41'), (0, 'N4'))),
+    'CNAD': (((0, 'H62'), (0, 'C6'), (0, 'H61'), (0, 'N6')), ((0, 'N6'), (0, 'N1'), (0, 'C5'), (0, 'C6'))),
+    'CNGU': (((0, 'N2'), (0, 'N3'), (0, 'N1'), (0, 'C2')), ((0, 'O6'), (0, 'N1'), (0, 'C5'), (0, 'C6')), ((0, 'H22'), (0, 'H21'), (0, 'C2'), (0, 'N2'))),
+    'CNTH': (((0, 'O2'), (0, 'N1'), (0, 'N3'), (0, 'C2')), ((0, 'O4'), (0, 'N3'), (0, 'C5'), (0, 'C4')), ((0, 'C5M'), (0, 'C4'), (0, 'C6'), (0, 'C5'))),
+    'CNT1': (((0, 'O2'), (0, 'N1'), (0, 'N3'), (0, 'C2')), ((0, 'O4'), (0, 'N3'), (0, 'C5'), (0, 'C4')), ((0, 'C5M'), (0, 'C4'), (0, 'C6'), (0, 'C5'))),
+    'CNT2': (((0, 'O2'), (0, 'N1'), (0, 'N3'), (0, 'C2')), ((0, 'O4'), (0, 'N3'), (0, 'C5'), (0, 'C4')), ((0, 'C5M'), (0, 'C4'), (0, 'C6'), (0, 'C5'))),
+    'CNT3': (((0, 'O2'), (0, 'N1'), (0, 'N3'), (0, 'C2')), ((0, 'O4'), (0, 'N3'), (0, 'C5'), (0, 'C4')), ((0, 'C5M'), (0, 'C4'), (0, 'C6'), (0, 'C5'))),
+    'CNCY': (((0, 'O2'), (0, 'N1'), (0, 'N3'), (0, 'C2')), ((0, 'N4'), (0, 'N3'), (0, 'C5'), (0, 'C4')), ((0, 'H42'), (0, 'C4'), (0, 'H41'), (0, 'N4'))),
+    'THFI': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, "C1'")), ((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, "C1'")), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CD2'), (0, 'NE2'), (0, 'CG'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'CE1'), (0, 'NE2'), (0, 'ND1'), (0, 'HE1')), ((0, 'CG'), (0, 'CD2'), (0, 'ND1'), (0, 'HG')), ((0, 'CG'), (0, 'ND1'), (0, 'CD2'), (0, 'HG'))),
+    'THMI': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, "C1'")), ((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, "C1'")), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CD2'), (0, 'NE2'), (0, 'CG'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'CE1'), (0, 'NE2'), (0, 'ND1'), (0, 'HE1')), ((0, 'CG'), (0, 'CD2'), (0, 'ND1'), (0, 'HG')), ((0, 'CG'), (0, 'ND1'), (0, 'CD2'), (0, 'HG'))),
+    'TADE': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')), ((0, 'N6'), (0, 'H62'), (0, 'H61'), (0, 'C6'))),
+    'TCYT': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'N4'), (0, 'H42'), (0, 'H41'), (0, 'C4'))),
+    'TGUA': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6'))),
+    'TTHY': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'TURA': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'THAO': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, "C1'")), ((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, "C1'")), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CD2'), (0, 'NE2'), (0, 'CG'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'CE1'), (0, 'NE2'), (0, 'ND1'), (0, 'HE1')), ((0, 'CG'), (0, 'CD2'), (0, 'ND1'), (0, 'HG')), ((0, 'CG'), (0, 'ND1'), (0, 'CD2'), (0, 'HG'))),
+    'NUSA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')), ((0, 'N6'), (0, 'H62'), (0, 'H61'), (0, 'C6'))),
+    'NUSG': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6'))),
+    'NUSC': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'N4'), (0, 'H42'), (0, 'H41'), (0, 'C4'))),
+    'NUST': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'NUSU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'RNUS': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, "C1'")), ((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, "C1'")), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CD2'), (0, 'NE2'), (0, 'CG'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'CE1'), (0, 'NE2'), (0, 'ND1'), (0, 'HE1')), ((0, 'CG'), (0, 'CD2'), (0, 'ND1'), (0, 'HG')), ((0, 'CG'), (0, 'ND1'), (0, 'CD2'), (0, 'HG'))),
+    'RNUA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')), ((0, 'N6'), (0, 'H62'), (0, 'H61'), (0, 'C6'))),
+    'RNUG': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6'))),
+    'RNUC': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'N4'), (0, 'H42'), (0, 'H41'), (0, 'C4'))),
+    'NUCL': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, "C1'")), ((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, "C1'")), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CD2'), (0, 'NE2'), (0, 'CG'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'CE1'), (0, 'NE2'), (0, 'ND1'), (0, 'HE1')), ((0, 'CG'), (0, 'CD2'), (0, 'ND1'), (0, 'HG')), ((0, 'CG'), (0, 'ND1'), (0, 'CD2'), (0, 'HG'))),
+    'NADE': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')), ((0, 'N6'), (0, 'H62'), (0, 'H61'), (0, 'C6'))),
+    'NTHY': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'NIC': (((0, 'C12'), (0, 'N14'), (0, 'C9'), (0, 'O13')), ((0, 'C12'), (0, 'C9'), (0, 'N14'), (0, 'O13')), ((0, 'N14'), (0, 'C12'), (0, 'H16'), (0, 'H15')), ((0, 'N14'), (0, 'C12'), (0, 'H15'), (0, 'H16')), ((0, 'N2'), (0, 'C10'), (0, 'C3'), (0, 'H1')), ((0, 'C3'), (0, 'N2'), (0, 'C5'), (0, 'H4')), ((0, 'C5'), (0, 'C3'), (0, 'C7'), (0, 'H6')), ((0, 'C7'), (0, 'C5'), (0, 'C9'), (0, 'H8')), ((0, 'C10'), (0, 'C9'), (0, 'N2'), (0, 'H11'))),
+    'NICH': (((0, 'C12'), (0, 'N14'), (0, 'C9'), (0, 'O13')), ((0, 'C12'), (0, 'C9'), (0, 'N14'), (0, 'O13')), ((0, 'N14'), (0, 'C12'), (0, 'H16'), (0, 'H15')), ((0, 'N14'), (0, 'C12'), (0, 'H15'), (0, 'H16')), ((0, 'N2'), (0, 'C10'), (0, 'C3'), (0, 'H1')), ((0, 'C3'), (0, 'N2'), (0, 'C5'), (0, 'H4')), ((0, 'C5'), (0, 'C3'), (0, 'C7'), (0, 'H6')), ((0, 'C10'), (0, 'C9'), (0, 'N2'), (0, 'H11'))),
+    'AMP': (((0, 'N6'), (0, 'C6'), (0, 'H61'), (0, 'H62')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'N6'))),
+    'ADP': (((0, 'N6'), (0, 'C6'), (0, 'H61'), (0, 'H62')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'N6'))),
+    'ATP': (((0, 'N6'), (0, 'C6'), (0, 'H61'), (0, 'H62')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'N6'))),
+    'NAD': (((0, 'N6A'), (0, 'C6A'), (0, 'H61A'), (0, 'H62A')), ((0, 'C6A'), (0, 'N1A'), (0, 'C5A'), (0, 'N6A')), ((0, 'C7N'), (0, 'N7N'), (0, 'C3N'), (0, 'O7N')), ((0, 'C7N'), (0, 'C3N'), (0, 'N7N'), (0, 'O7N')), ((0, 'N7N'), (0, 'C7N'), (0, 'H71N'), (0, 'H72N')), ((0, 'N7N'), (0, 'C7N'), (0, 'H72N'), (0, 'H71N')), ((0, 'C6N'), (0, 'N1N'), (0, 'C5N'), (0, 'HN6')), ((0, 'C5N'), (0, 'C6N'), (0, 'C4N'), (0, 'H5N')), ((0, 'C4N'), (0, 'C5N'), (0, 'C3N'), (0, 'H41N')), ((0, 'C2N'), (0, 'C3N'), (0, 'N1N'), (0, 'H2N'))),
+    'NADH': (((0, 'AN6'), (0, 'AC6'), (0, 'AH61'), (0, 'AH62')), ((0, 'AC6'), (0, 'AN1'), (0, 'AC5'), (0, 'AN6')), ((0, 'NC7'), (0, 'NN7'), (0, 'NC3'), (0, 'NO7')), ((0, 'NC7'), (0, 'NC3'), (0, 'NN7'), (0, 'NO7')), ((0, 'NN7'), (0, 'NC7'), (0, 'NH71'), (0, 'NH72')), ((0, 'NN7'), (0, 'NC7'), (0, 'NH72'), (0, 'NH71')), ((0, 'NC6'), (0, 'NN1'), (0, 'NC5'), (0, 'NH6')), ((0, 'NC5'), (0, 'NC6'), (0, 'NC4'), (0, 'NH5')), ((0, 'NC4'), (0, 'NC5'), (0, 'NC3'), (0, 'NH4')), ((0, 'NC2'), (0, 'NC3'), (0, 'NN1'), (0, 'NH2'))),
+    'NADP': (((0, 'AN6'), (0, 'AC6'), (0, 'AH61'), (0, 'AH62')), ((0, 'AC6'), (0, 'AN1'), (0, 'AC5'), (0, 'AN6')), ((0, 'NC7'), (0, 'NN7'), (0, 'NC3'), (0, 'NO7')), ((0, 'NC7'), (0, 'NC3'), (0, 'NN7'), (0, 'NO7')), ((0, 'NN7'), (0, 'NC7'), (0, 'NH71'), (0, 'NH72')), ((0, 'NN7'), (0, 'NC7'), (0, 'NH72'), (0, 'NH71')), ((0, 'NC6'), (0, 'NN1'), (0, 'NC5'), (0, 'NH6')), ((0, 'NC5'), (0, 'NC6'), (0, 'NC4'), (0, 'NH5')), ((0, 'NC4'), (0, 'NC5'), (0, 'NC3'), (0, 'NH4')), ((0, 'NC2'), (0, 'NC3'), (0, 'NN1'), (0, 'NH2'))),
+    'NDPH': (((0, 'AN6'), (0, 'AC6'), (0, 'AH61'), (0, 'AH62')), ((0, 'AC6'), (0, 'AN1'), (0, 'AC5'), (0, 'AN6')), ((0, 'NC7'), (0, 'NN7'), (0, 'NC3'), (0, 'NO7')), ((0, 'NC7'), (0, 'NC3'), (0, 'NN7'), (0, 'NO7')), ((0, 'NN7'), (0, 'NC7'), (0, 'NH71'), (0, 'NH72')), ((0, 'NN7'), (0, 'NC7'), (0, 'NH72'), (0, 'NH71')), ((0, 'NC6'), (0, 'NN1'), (0, 'NC5'), (0, 'NH6')), ((0, 'NC5'), (0, 'NC6'), (0, 'NC4'), (0, 'NH5')), ((0, 'NC4'), (0, 'NC5'), (0, 'NC3'), (0, 'NH4')), ((0, 'NC2'), (0, 'NC3'), (0, 'NN1'), (0, 'NH2'))),
+    'MAM1': (((0, 'N1'), (0, 'HN2'), (0, 'HN1'), (0, 'C1')),),
+    'SAH': (((0, 'N6'), (0, 'H62'), (0, 'H61'), (0, 'C6')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')), ((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA'))),
+    'BF6': (((0, 'C1'), (0, 'CZ1'), (0, 'C2'), (0, 'O1')), ((0, 'C3'), (0, 'CZ2'), (0, 'C4'), (0, 'O3'))),
+    'BF7': (((0, 'C1'), (0, 'C2'), (0, 'CZ1'), (0, 'O1')), ((0, 'C2'), (0, 'O2B'), (0, 'O2A'), (0, 'C1')), ((0, 'C3'), (0, 'C4'), (0, 'CZ2'), (0, 'O3')), ((0, 'C4'), (0, 'O4B'), (0, 'O4A'), (0, 'C3'))),
+    'BCA': (((0, 'C1'), (0, 'O1B'), (0, 'O1A'), (0, 'CZ1')), ((0, 'C2'), (0, 'O2B'), (0, 'O2A'), (0, 'CZ2'))),
+    'C36': (((0, 'C1'), (0, 'CZ1'), (0, 'C2'), (0, 'O1')), ((0, 'C3'), (0, 'CZ2'), (0, 'C4'), (0, 'O3'))),
+    'C37': (((0, 'C1'), (0, 'C2'), (0, 'CZ1'), (0, 'O1')), ((0, 'C2'), (0, 'O2B'), (0, 'O2A'), (0, 'C1')), ((0, 'C3'), (0, 'C4'), (0, 'CZ2'), (0, 'O3')), ((0, 'C4'), (0, 'O4B'), (0, 'O4A'), (0, 'C3'))),
+    'C3C': (((0, 'C1'), (0, 'O1B'), (0, 'O1A'), (0, 'CZ1')), ((0, 'C2'), (0, 'O2B'), (0, 'O2A'), (0, 'CZ2'))),
+    'PRAL': (((0, 'CG'), (0, 'C2'), (0, 'OD1'), (0, 'H')),),
+    'UREA': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')),),
+    'MGU1': (((0, 'C'), (0, 'N2'), (0, 'N1'), (0, 'N3')), ((0, 'N1'), (0, 'H11'), (0, 'H12'), (0, 'C')), ((0, 'N2'), (0, 'H21'), (0, 'H22'), (0, 'C'))),
+    'MGU2': (((0, 'C'), (0, 'N2'), (0, 'N1'), (0, 'N3')), ((0, 'N3'), (0, 'C4'), (0, 'C'), (0, 'H31')), ((0, 'N2'), (0, 'H21'), (0, 'H22'), (0, 'C'))),
+    'HDZ1': (((0, 'C2'), (0, 'C1'), (0, 'N3'), (0, 'O2')), ((0, 'C5'), (0, 'C6'), (0, 'N4'), (0, 'H5'))),
+    'HDZ2': (((0, 'C2'), (0, 'CZ2'), (0, 'N3'), (0, 'O2')), ((0, 'C5'), (0, 'CPG'), (0, 'N4'), (0, 'H5'))),
+    'CA': (((0, 'CD'), (0, 'OE2'), (0, 'OE1'), (0, 'C23')),),
+    'DCA': (((0, 'CD'), (0, 'OE2'), (0, 'OE1'), (0, 'C23')),),
+    'LCA': (((0, 'CD'), (0, 'OE2'), (0, 'OE1'), (0, 'C23')),),
+    'CDCA': (((0, 'CD'), (0, 'OE2'), (0, 'OE1'), (0, 'C23')),),
+    'UDCA': (((0, 'CD'), (0, 'OE2'), (0, 'OE1'), (0, 'C23')),),
+    'GA': (((0, 'C24'), (0, 'C23'), (0, 'N'), (0, 'O24')), ((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')), ((0, 'CG'), (0, 'OG2'), (0, 'OG1'), (0, 'CC3'))),
+    'BAB1': (((0, 'C24'), (0, 'C23'), (0, 'N'), (0, 'O24')), ((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')), ((0, 'CG'), (0, 'CC3'), (0, 'NT'), (0, 'OG'))),
+    'FBIB': (((0, 'CD'), (0, 'OD2'), (0, 'OD1'), (0, 'CA')),),
+    '2PDO': (((0, 'C2'), (0, 'C3'), (0, 'N1'), (0, 'O2')),),
+    'ACO': (((0, 'C1'), (0, 'C2'), (0, 'C3'), (0, 'O1')),),
+    'IPAA': (((0, 'C'), (0, 'CL'), (0, 'N'), (0, 'O')),),
+    'AMOP': (((0, 'C2'), (0, 'O2'), (0, 'O1'), (0, 'C1')),),
+    '2MPA': (((0, 'CG'), (0, 'CM'), (0, 'NT'), (0, 'OG')),),
+    '2AMP': (((0, 'C'), (0, 'CM'), (0, 'NE'), (0, 'O')), ((0, 'CE1'), (0, 'CD1'), (0, 'NZ'), (0, 'NE'))),
+    '3AMP': (((0, 'C'), (0, 'CM'), (0, 'ND'), (0, 'O')),),
+    '2AMF': (((0, 'C'), (0, 'CM'), (0, 'N'), (0, 'O')),),
+    'GABD': (((0, 'C24'), (0, 'C23'), (0, 'N'), (0, 'O24')), ((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')), ((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG'))),
+    'AMOL': (((0, 'C2'), (0, 'O2'), (0, 'O1'), (0, 'C1')),),
+    '9MAD': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')), ((0, 'N6'), (0, 'H62'), (0, 'H61'), (0, 'C6'))),
+    '1MTH': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'FORA': (((0, 'C1'), (0, 'O2'), (0, 'O3'), (0, 'H4')),),
+    'BTON': (((0, 'C1'), (0, 'C3'), (0, 'C2'), (0, 'O1')),),
+    'CHON': (((0, 'C1'), (0, 'C2'), (0, 'C6'), (0, 'O1')),),
+    'DMTT': (((0, 'C'), (0, 'S1'), (0, 'S2'), (0, 'S')),),
+    'DMCB': (((0, 'C3'), (0, 'N2'), (0, 'O31'), (0, 'O32')),),
+    'DECB': (((0, 'C4'), (0, 'N3'), (0, 'O41'), (0, 'O42')),),
+    'FORH': (((0, 'C'), (0, 'O2'), (0, 'O1'), (0, 'H')),),
+    'DMA': (((0, 'C'), (0, 'C1'), (0, 'N'), (0, 'O')),),
+    'DMF': (((0, 'C'), (0, 'N'), (0, 'O'), (0, 'HA')),),
+    'MRDN': (((0, 'C2'), (0, 'N3'), (0, 'S2'), (0, 'S1')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'MEOI': (((0, 'C7'), (0, 'C6'), (0, 'N8'), (0, 'O7')),),
+    'OIRD': (((0, 'C2'), (0, 'N3'), (0, 'S2'), (0, 'S1')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C7'), (0, 'C6'), (0, 'N8'), (0, 'O7'))),
+    'BAB2': (((0, 'C24'), (0, 'C23'), (0, 'N'), (0, 'O24')), ((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')), ((0, 'CG'), (0, 'CC3'), (0, 'NT'), (0, 'OG'))),
+    'DMCA': (((0, 'C'), (0, 'O1'), (0, 'O2'), (0, 'O')),),
+    'DECA': (((0, 'C'), (0, 'O1'), (0, 'O2'), (0, 'O')),),
+    'URAC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    '2PYO': (((0, 'C2'), (0, 'C3'), (0, 'N1'), (0, 'O2')),),
+    'HDZ1B': (((0, 'C2'), (0, 'C1'), (0, 'N3'), (0, 'O2')), ((0, 'C5'), (0, 'C6G'), (0, 'N4'), (0, 'H5'))),
+    'PHMK': (((0, 'C2'), (0, 'C3'), (0, 'C1'), (0, 'O2')),),
+    'PHEK': (((0, 'C3'), (0, 'C4'), (0, 'C2'), (0, 'O3')),),
+    'BEON': (((0, 'C2'), (0, 'C3'), (0, 'C1'), (0, 'O2')),),
+    'AMDN': (((0, 'C1'), (0, 'N9'), (0, 'N6'), (0, 'C2')),),
+    'BAMI': (((0, 'C12'), (0, 'N16'), (0, 'N13'), (0, 'C11')),),
+    'PNTM': (((0, 'C24'), (0, 'N28'), (0, 'N25'), (0, 'C23')), ((0, 'C45'), (0, 'N49'), (0, 'N46'), (0, 'C44'))),
+    'MHYO': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'OIHY': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C7'), (0, 'C6'), (0, 'N8'), (0, 'O7'))),
+    'MOET': (((0, 'C2'), (0, 'C1'), (0, 'O3'), (0, 'H21')),),
+    'MOBU': (((0, 'C1'), (0, 'C2'), (0, 'O1'), (0, 'H11')),),
+    'MTDO': (((0, 'C2'), (0, 'N3'), (0, 'O2'), (0, 'S1')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'AMET': (((0, 'C4'), (0, 'C1'), (0, 'N6'), (0, 'H5')),),
+    'NIME': (((0, 'N2'), (0, 'O21'), (0, 'O22'), (0, 'C1')),),
+    'NIPR': (((0, 'N1'), (0, 'O11'), (0, 'O12'), (0, 'C1')),),
+    'AZDO': (((0, 'C2'), (0, 'C3'), (0, 'N1'), (0, 'O2')),),
+    'ZOIC': (((0, 'C7'), (0, 'C1'), (0, 'O7'), (0, 'O8')),),
+    'MBOA': (((0, 'C7'), (0, 'C1'), (0, 'O7'), (0, 'O8')),),
+    'YTHY': (((0, 'C8'), (0, 'C5'), (0, 'N9'), (0, 'O8')), ((0, 'C10'), (0, 'N9'), (0, 'N11'), (0, 'O10'))),
+    'RIN': (((0, 'C2'), (0, 'C3'), (0, 'O2'), (0, 'O1')),),
+    'YTS2': (((0, 'C8'), (0, 'C5'), (0, 'N9'), (0, 'S8')), ((0, 'C10'), (0, 'N9'), (0, 'N11'), (0, 'S10'))),
+    'YT4S': (((0, 'C8'), (0, 'C5'), (0, 'N9'), (0, 'O8')), ((0, 'C10'), (0, 'N11'), (0, 'N9'), (0, 'S10'))),
+    'YT2S': (((0, 'C8'), (0, 'C5'), (0, 'N9'), (0, 'S8')), ((0, 'C10'), (0, 'N9'), (0, 'N11'), (0, 'O10'))),
+    'TC243C': (((0, 'C8'), (0, 'C5'), (0, 'N9'), (0, 'O8')),),
+    '4PYO': (((0, 'C1'), (0, 'C21'), (0, 'C22'), (0, 'O1')),),
+    '1PH4PO': (((0, 'C4'), (0, 'C3'), (0, 'C5'), (0, 'O4')),),
+    '21QU': (((0, 'C10'), (0, 'C9'), (0, 'N11'), (0, 'O10')),),
+    '1PH2PO': (((0, 'C2'), (0, 'C3'), (0, 'N1'), (0, 'O2')),),
+    '3PHURA': (((0, 'C2'), (0, 'C3'), (0, 'N1'), (0, 'O2')), ((0, 'C6'), (0, 'N5'), (0, 'N1'), (0, 'O6'))),
+    'URA2S': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    '3PH2SR': (((0, 'C2'), (0, 'C3'), (0, 'N1'), (0, 'O2')), ((0, 'C6'), (0, 'N5'), (0, 'N1'), (0, 'S6'))),
+    'URA4S': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'S4'))),
+    '3PH4SR': (((0, 'C2'), (0, 'C3'), (0, 'N1'), (0, 'S2')), ((0, 'C6'), (0, 'N5'), (0, 'N1'), (0, 'O6'))),
+    'URA24S': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'S4'))),
+    '3PH24S': (((0, 'C2'), (0, 'C3'), (0, 'N1'), (0, 'S2')), ((0, 'C6'), (0, 'N5'), (0, 'N1'), (0, 'S6'))),
+    '43HPY': (((0, 'C1'), (0, 'C6'), (0, 'N2'), (0, 'O1')),),
+    '43PPY': (((0, 'C2'), (0, 'C3'), (0, 'N1'), (0, 'O2')),),
+    '43HSPY': (((0, 'C1'), (0, 'C6'), (0, 'N2'), (0, 'S1')),),
+    '43HSPP': (((0, 'C2'), (0, 'C3'), (0, 'N1'), (0, 'S2')),),
+    '4O2SM': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')),),
+    'NZAD': (((0, 'C9'), (0, 'C10'), (0, 'N8'), (0, 'O9')),),
+    'NACT': (((0, 'C'), (0, 'C3'), (0, 'N'), (0, 'O')),),
+    'CO31': (((0, 'C'), (0, 'O1'), (0, 'O2'), (0, 'O3')),),
+    'GBL': (((0, 'C2'), (0, 'C3'), (0, 'O2'), (0, 'O1')),),
+    'B2FO': (((0, 'C2'), (0, 'C3'), (0, 'O6'), (0, 'O1')),),
+    'A2FO': (((0, 'C2'), (0, 'C3'), (0, 'O6'), (0, 'O1')),),
+    'MT2A': (((0, 'C3'), (0, 'N5'), (0, 'N4'), (0, 'S2')),),
+    'DH3T': (((0, 'C2'), (0, 'N4'), (0, 'N3'), (0, 'S1')),),
+    'EEPI': (((0, 'C5'), (0, 'C6'), (0, 'N4'), (0, 'H51')),),
+    'PYO2B': (((0, 'C1'), (0, 'C2'), (0, 'N6'), (0, 'O7')),),
+    'PYO3B': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O7')),),
+    'PYO2F': (((0, 'C1'), (0, 'C2'), (0, 'N6'), (0, 'O7')),),
+    'PYO3F': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O7')),),
+    'BTMC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4'))),
+    'BM6A': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    'CBHH': (((0, 'C7'), (0, 'N3'), (0, 'N4'), (0, 'O9')), ((0, 'C8'), (0, 'N5'), (0, 'N6'), (0, 'O10'))),
+    'WEI1': (((0, 'C13'), (0, 'C6'), (0, 'N4'), (0, 'O3')),),
+    'WEI2': (((0, 'C14'), (0, 'N2'), (0, 'N3'), (0, 'O3')),),
+    'MSCH': (((0, 'C8'), (0, 'C9'), (0, 'N'), (0, 'O')),),
+    'WEI3': (((0, 'C8'), (0, 'C9'), (0, 'N1'), (0, 'O1')),),
+    'INCA': (((0, 'C9'), (0, 'C8'), (0, 'N3'), (0, 'O')),),
+    'TICA': (((0, 'C9'), (0, 'N1'), (0, 'N2'), (0, 'O')),),
+    'GTPG': (((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6'))),
+    'GTGN': (((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6'))),
+    'GTSS': (((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6'))),
+    'GTNS': (((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6'))),
+    '2OXT': (((0, 'C2'), (0, 'C3'), (0, 'O2'), (0, 'O1')),),
+    '3OXT': (((0, 'C3'), (0, 'C1'), (0, 'C2'), (0, 'O2')), ((0, 'C3'), (0, 'C2'), (0, 'C1'), (0, 'O2'))),
+    'PRF': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'N2'), (0, 'H10'), (0, 'H9'), (0, 'C2'))),
+    'B2SU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'B4SU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'S4'))),
+    'B52U': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'BH2U': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'BMDU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'B5HU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'BMOU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'B3MU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'BCYU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'BPSU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'B1MP': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'O2'))),
+    'B3MP': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'O2'))),
+    'BSAU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'B5AU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'BU8U': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'BSEU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'SE2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'B5DU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C10'), (0, 'O11'), (0, 'O12'), (0, 'C9'))),
+    'BSCU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C10'), (0, 'O11'), (0, 'O12'), (0, 'C9'))),
+    'BIAU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'BISU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'B5CU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C8'), (0, 'O82'), (0, 'O81'), (0, 'C7'))),
+    'BOCU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C8'), (0, 'C7'), (0, 'O8'), (0, 'O9'))),
+    'B70U': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C8'), (0, 'C5M'), (0, 'O8'), (0, 'O9'))),
+    'BBCU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C8'), (0, 'C7'), (0, 'N8'), (0, 'O8'))),
+    'BHCU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C8'), (0, 'O82'), (0, 'O81'), (0, 'C7'))),
+    'BCMU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C8'), (0, 'C7'), (0, 'O8'), (0, 'O9'))),
+    'BOAU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C9'), (0, 'O92'), (0, 'O91'), (0, 'C8'))),
+    'BOEU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C9'), (0, 'C8'), (0, 'O9'), (0, 'O10'))),
+    'B3AU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C13'), (0, 'O30'), (0, 'O31'), (0, 'C12'))),
+    'B13P': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'O2')), ((0, 'C13'), (0, 'O31'), (0, 'O30'), (0, 'C12'))),
+    'B5TU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'BSTU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'BGAU': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')),),
+    'BGCU': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C10'), (0, 'O11'), (0, 'O12'), (0, 'C9'))),
+    'B2SC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'N4'), (0, 'H41'), (0, 'H42'), (0, 'C4'))),
+    'B5MC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'N4'), (0, 'H41'), (0, 'H42'), (0, 'C4'))),
+    'BHMC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'N4'), (0, 'H41'), (0, 'H42'), (0, 'C4'))),
+    'B5FC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'N4'), (0, 'H41'), (0, 'H42'), (0, 'C4')), ((0, 'C7'), (0, 'C5'), (0, 'O7'), (0, 'H7'))),
+    'B4MC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4'))),
+    'B4AC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'C7'), (0, 'C8'), (0, 'N4'), (0, 'O7'))),
+    'B3MC': (((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'N4'), (0, 'C5')), ((0, 'N4'), (0, 'H41'), (0, 'H42'), (0, 'C4'))),
+    'B1PC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'B3PC': (((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'B6MA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    'B2MA': (((0, 'N6'), (0, 'H61'), (0, 'H62'), (0, 'C6')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    'B8MA': (((0, 'N6'), (0, 'H61'), (0, 'H62'), (0, 'C6')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    'BINO': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    'B1MI': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    'BSMA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    'B6AA': (((0, 'C10'), (0, 'C11'), (0, 'N6'), (0, 'O10')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    'B1MA': (((0, 'C6'), (0, 'N1'), (0, 'N6'), (0, 'C5')), ((0, 'N6'), (0, 'H62'), (0, 'H61'), (0, 'C6'))),
+    'B6IA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    'BHIA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    'BMIA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    'BSIA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    'BHNA': (((0, 'C10'), (0, 'N6'), (0, 'N11'), (0, 'O10')), ((0, 'C13'), (0, 'ODB'), (0, 'ODA'), (0, 'C12')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    'B26A': (((0, 'C10'), (0, 'N6'), (0, 'N11'), (0, 'O10')), ((0, 'C13'), (0, 'ODB'), (0, 'ODA'), (0, 'C12')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    'B66A': (((0, 'C10'), (0, 'N6'), (0, 'N11'), (0, 'O10')), ((0, 'C13'), (0, 'ODB'), (0, 'ODA'), (0, 'C12')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    'BT6A': (((0, 'C10'), (0, 'N6'), (0, 'N11'), (0, 'O10')), ((0, 'C13'), (0, 'ODB'), (0, 'ODA'), (0, 'C12')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    'B12A': (((0, 'C10'), (0, 'N6'), (0, 'N11'), (0, 'O10')), ((0, 'C13'), (0, 'ODB'), (0, 'ODA'), (0, 'C12')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    'B6GA': (((0, 'C10'), (0, 'N6'), (0, 'N11'), (0, 'O10')), ((0, 'C13'), (0, 'ODB'), (0, 'ODA'), (0, 'C12')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    'B1MG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'B2MG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2'))),
+    'B7MG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'B27G': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2'))),
+    'BDCG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'BRCG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2')), ((0, 'C10'), (0, 'N12'), (0, 'N11'), (0, 'C7'))),
+    'BDAG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'BQUG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'BEQG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'BDWG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    'BIMG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    'BIWG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    'BMWG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    'BYYG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C16'), (0, 'C15'), (0, 'O17'), (0, 'O18')), ((0, 'C21'), (0, 'N20'), (0, 'O22'), (0, 'O23'))),
+    'BHWG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C16'), (0, 'C15'), (0, 'O17'), (0, 'O18')), ((0, 'C21'), (0, 'N20'), (0, 'O22'), (0, 'O23'))),
+    'BPBG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C17'), (0, 'C16'), (0, 'O17'), (0, 'O18')), ((0, 'C21'), (0, 'N20'), (0, 'O22'), (0, 'O23'))),
+    'BBUG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C17'), (0, 'O17'), (0, 'O18'), (0, 'C15'))),
+    '7MIP': (((0, 'C10'), (0, 'N12'), (0, 'N11'), (0, 'C7')),),
+    'M6PA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')), ((0, 'C10'), (0, 'C11'), (0, 'N6'), (0, 'O10'))),
+    'MOAC': (((0, 'C8'), (0, 'C7'), (0, 'O8'), (0, 'O9')),),
+    '5FOP': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C7'), (0, 'C5'), (0, 'O7'), (0, 'H7'))),
+    'PESU': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')),),
+    'CMBZ': (((0, 'C8'), (0, 'C7'), (0, 'O8'), (0, 'O9')),),
+    'PRNC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'C4'), (0, 'C5'), (0, 'N4'), (0, 'N3'))),
+    'BZHA': (((0, 'C8'), (0, 'O82'), (0, 'O81'), (0, 'C7')),),
+    'MOAT': (((0, 'C8'), (0, 'O82'), (0, 'O81'), (0, 'C7')),),
+    'MOAE': (((0, 'C8'), (0, 'C7'), (0, 'O8'), (0, 'O9')),),
+    'MPYU': (((0, 'C7'), (0, 'N8'), (0, 'N6'), (0, 'O7')),),
+    'HPAT': (((0, 'C8'), (0, 'O82'), (0, 'O81'), (0, 'C7')),),
+    'BZAC': (((0, 'C8'), (0, 'O81'), (0, 'O82'), (0, 'C7')),),
+    '3PRU': (((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'PMMU': (((0, 'C7'), (0, 'N6'), (0, 'N8'), (0, 'O7')),),
+    'BZAA': (((0, 'C8'), (0, 'C7'), (0, 'O8'), (0, 'O9')),),
+    '12MU': (((0, 'C'), (0, 'N1'), (0, 'N2'), (0, 'O')),),
+    'HPME': (((0, 'C8'), (0, 'C7'), (0, 'O8'), (0, 'O9')),),
+    'OEBZ': (((0, 'C8'), (0, 'C7'), (0, 'O8'), (0, 'O9')),),
+    'ATBZ': (((0, 'C8'), (0, 'O82'), (0, 'O81'), (0, 'C7')),),
+    'PYMU': (((0, 'C7'), (0, 'N8'), (0, 'N6'), (0, 'O7')),),
+    'ACBZ': (((0, 'C8'), (0, 'C7'), (0, 'N8'), (0, 'O8')),),
+    'NMGN': (((0, 'C4'), (0, 'C3'), (0, 'O4'), (0, 'O5')),),
+    'NMCY': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'C4'), (0, 'C5'), (0, 'N4'), (0, 'N3'))),
+    'MMMU': (((0, 'C'), (0, 'N2'), (0, 'N1'), (0, 'O')),),
+    'NMGI': (((0, 'C10'), (0, 'O102'), (0, 'O101'), (0, 'C9')),),
+    'MEBZ': (((0, 'C8'), (0, 'C7'), (0, 'O8'), (0, 'O9')),),
+    'AMBA': (((0, 'C9'), (0, 'N8'), (0, 'O9'), (0, 'H9')), ((0, 'C10'), (0, 'C7'), (0, 'O10'), (0, 'H10'))),
+    'NCYP': (((0, 'C2'), (0, 'N1'), (0, 'N2'), (0, 'N3')), ((0, 'C4'), (0, 'C5'), (0, 'N4'), (0, 'N3'))),
+    'PNCP': (((0, 'C2'), (0, 'N1'), (0, 'N2'), (0, 'N3')), ((0, 'C4'), (0, 'C5'), (0, 'N4'), (0, 'N3'))),
+    'BK2C': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'C4'), (0, 'C5'), (0, 'N4'), (0, 'N3')), ((0, 'C13'), (0, 'O31'), (0, 'O30'), (0, 'C12'))),
+    'BR2C': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'C4'), (0, 'C5'), (0, 'N4'), (0, 'N3')), ((0, 'CZ'), (0, 'NE'), (0, 'NH1'), (0, 'NH2'))),
+    'BM2G': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2'))),
+    'BN2G': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2'))),
+    'FLMO': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C4A'), (0, 'N3'), (0, 'O4'))),
+    'FLMR': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C4A'), (0, 'N3'), (0, 'O4'))),
+    'FLVO': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C4A'), (0, 'N3'), (0, 'O4'))),
+    'FLVR': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C4A'), (0, 'N3'), (0, 'O4'))),
+    'RFVO': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C4A'), (0, 'N3'), (0, 'O4'))),
+    'RFVR': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C4A'), (0, 'N3'), (0, 'O4'))),
+    'FMNO': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C4A'), (0, 'N3'), (0, 'O4'))),
+    'FMNR': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C4A'), (0, 'N3'), (0, 'O4'))),
+    'FAD': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C4X'), (0, 'N3'), (0, 'O4')), ((0, 'N6A'), (0, 'H62'), (0, 'H61'), (0, 'C6A'))),
+    'FADR': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C4X'), (0, 'N3'), (0, 'O4')), ((0, 'N6A'), (0, 'H62'), (0, 'H61'), (0, 'C6A'))),
+    'ABMB': (((0, 'C12'), (0, 'C1'), (0, 'N1'), (0, 'O')),),
+    'ABEB': (((0, 'C12'), (0, 'C2'), (0, 'N1'), (0, 'O')),),
+    'ABBM': (((0, 'C12'), (0, 'C2'), (0, 'N1'), (0, 'O')),),
+    'ABNB': (((0, 'C12'), (0, 'C2'), (0, 'N1'), (0, 'O')),),
+    'ABSB': (((0, 'C12'), (0, 'C2'), (0, 'N1'), (0, 'O')), ((0, 'C1'), (0, 'N1'), (0, 'N2'), (0, 'S')), ((0, 'C3'), (0, 'C2'), (0, 'N2'), (0, 'HC3'))),
+    'ASBB': (((0, 'C16'), (0, 'C17'), (0, 'O34'), (0, 'S15')),),
+    'SM002': (((0, 'CG'), (0, 'OD2'), (0, 'OD1'), (0, 'CB')),),
+    'SM005': (((0, 'CE'), (0, 'CZ'), (0, 'CD'), (0, 'OE')), ((0, 'CZ'), (0, 'OZ1'), (0, 'OZ2'), (0, 'CE'))),
+    'SM011': (((0, 'CZ1'), (0, 'OJ2'), (0, 'OJ1'), (0, 'CE')),),
+    'SM013': (((0, 'CD'), (0, 'OE1'), (0, 'OE2'), (0, 'CG')),),
+    'SM016': (((0, 'CL3'), (0, 'CM'), (0, 'NN'), (0, 'ON')),),
+    'SM018': (((0, 'NZ1'), (0, 'HZ12'), (0, 'HZ11'), (0, 'CE3')),),
+    'SM019': (((0, 'CJ'), (0, 'OJ2'), (0, 'OJ1'), (0, 'CI')),),
+    'SM021': (((0, 'CZ'), (0, 'OH2'), (0, 'OH1'), (0, 'CE')),),
+    'SM022': (((0, 'C2'), (0, 'C1'), (0, 'N3'), (0, 'O7')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O8'))),
+    'SM025': (((0, 'CZ'), (0, 'NH1'), (0, 'NE1'), (0, 'NH2')),),
+    'SM027': (((0, 'CG'), (0, 'CB'), (0, 'ND2'), (0, 'OD1')),),
+    'SM030': (((0, 'CZ'), (0, 'NH1'), (0, 'NH2'), (0, 'NE')),),
+    'SM031': (((0, 'CG'), (0, 'CB'), (0, 'OD2'), (0, 'OD1')), ((0, 'C1'), (0, 'O1'), (0, 'O2'), (0, 'C2'))),
+    'SM038': (((0, 'CG'), (0, 'OD2'), (0, 'OD1'), (0, 'CB')),),
+    'SM040': (((0, 'C1'), (0, 'N3'), (0, 'O2'), (0, 'OG')),),
+    'SM041': (((0, 'C3'), (0, 'CA3'), (0, 'O3'), (0, 'H3')),),
+    'SM043': (((0, 'CE'), (0, 'OZ1'), (0, 'OZ2'), (0, 'CD')),),
+    'SM044': (((0, 'CD1'), (0, 'OE12'), (0, 'OE11'), (0, 'CG')), ((0, 'CD2'), (0, 'CG'), (0, 'OE21'), (0, 'OE22'))),
+    'SM045': (((0, 'CD1'), (0, 'OE12'), (0, 'OE11'), (0, 'CG')), ((0, 'CD2'), (0, 'OE21'), (0, 'OE22'), (0, 'CG'))),
+    'SM046': (((0, 'CE1'), (0, 'OZ3'), (0, 'OZ2'), (0, 'CD1')),),
+    'SM047': (((0, 'CZ'), (0, 'NE'), (0, 'NH'), (0, 'OH')),),
+    'SM049': (((0, 'C1'), (0, 'O2'), (0, 'O1'), (0, 'C2')), ((0, 'C4'), (0, 'O5'), (0, 'O4'), (0, 'C3'))),
+    'SM050': (((0, 'C1'), (0, 'C2'), (0, 'C4'), (0, 'O3')),),
+    'SM051': (((0, 'CE'), (0, 'CD'), (0, 'CZ'), (0, 'OE')),),
+    'SM057': (((0, 'C2'), (0, 'C1'), (0, 'C3'), (0, 'O1')),),
+    'SM058': (((0, 'CL'), (0, 'CAL'), (0, 'NL'), (0, 'OL')),),
+    'SM060': (((0, 'CD1'), (0, 'CG1'), (0, 'OE2'), (0, 'SG')),),
+    'SM061': (((0, 'C1'), (0, 'O2'), (0, 'O1'), (0, 'CA1')),),
+    'SM064': (((0, 'CD2'), (0, 'C1'), (0, 'NG'), (0, 'OD2')),),
+    'SM068': (((0, 'CBI'), (0, 'CBW'), (0, 'NAD'), (0, 'OAG')),),
+    'SM072': (((0, 'C2'), (0, 'CA2'), (0, 'N3'), (0, 'O2')),),
+    'SM075': (((0, 'CD'), (0, 'OE2'), (0, 'OE1'), (0, 'CG')),),
+    'SM077': (((0, 'CZ'), (0, 'NE'), (0, 'OH'), (0, 'HZ')),),
+    'SM084': (((0, 'C6'), (0, 'C7'), (0, 'N2'), (0, 'S1')),),
+    'SM085': (((0, 'C6'), (0, 'C7'), (0, 'N2'), (0, 'S1')),),
+    'SM086': (((0, 'CZ'), (0, 'NH2'), (0, 'NH1'), (0, 'NE')),),
+    'SM087': (((0, 'CD'), (0, 'CG'), (0, 'NE2'), (0, 'OE1')),),
+    'SM088': (((0, 'CD'), (0, 'CG'), (0, 'NE2'), (0, 'OE1')),),
+    'SM092': (((0, 'NH'), (0, 'HH2'), (0, 'HH1'), (0, 'CZ')),),
+    'SM098': (((0, 'C4A'), (0, 'C4'), (0, 'NZ'), (0, 'H4A')),),
+    'SM099': (((0, 'C7'), (0, 'C3'), (0, 'O7'), (0, 'SG')),),
+    'SM100': (((0, 'CH'), (0, 'CX'), (0, 'NZ'), (0, 'OH')),),
+    'SM101': (((0, 'CX'), (0, 'OQ1'), (0, 'OQ2'), (0, 'NZ')),),
+    'SM102': (((0, 'CX1'), (0, 'CX2'), (0, 'C1'), (0, 'NZ')), ((0, 'CX2'), (0, 'O2'), (0, 'O1'), (0, 'CX1'))),
+    'SM103': (((0, 'CG'), (0, 'CD'), (0, 'CB'), (0, 'OG')), ((0, 'NE2'), (0, 'HE22'), (0, 'HE21'), (0, 'CE2'))),
+    'SM106': (((0, 'CD2'), (0, 'CG'), (0, 'OE'), (0, 'HD2')),),
+    'SM108': (((0, 'C4P'), (0, 'C4'), (0, 'NZ'), (0, 'H4P')),),
+    'SM109': (((0, 'CD'), (0, 'OE2'), (0, 'OE1'), (0, 'CG1')),),
+    'SM110': (((0, 'CG1'), (0, 'CB'), (0, 'OG1'), (0, 'HG11')),),
+    'SM111': (((0, 'C23'), (0, 'C21'), (0, 'NZ'), (0, 'O33')),),
+    'SM116': (((0, 'CX1'), (0, 'CX2'), (0, 'C1'), (0, 'NZ')), ((0, 'CX2'), (0, 'O2'), (0, 'O1'), (0, 'CX1'))),
+    'SM117': (((0, 'CAK'), (0, 'CAG'), (0, 'OAC'), (0, 'SAI')), ((0, 'CAJ'), (0, 'OAB'), (0, 'OAE'), (0, 'CAG'))),
+    'SM118': (((0, 'C2'), (0, 'CA2'), (0, 'N3'), (0, 'O2')),),
+    'SM127': (((0, 'CLP'), (0, 'CL'), (0, 'N1'), (0, 'OL')), ((0, 'CA1'), (0, 'C1'), (0, 'CB1'), (0, 'N1')), ((0, 'C2'), (0, 'CA2'), (0, 'N3'), (0, 'O2'))),
+    'SM128': (((0, 'C2'), (0, 'CA2'), (0, 'N3'), (0, 'O2')),),
+    'SM132': (((0, 'CF'), (0, 'CZ'), (0, 'CJ'), (0, 'OF')),),
+    'SM134': (((0, 'CG'), (0, 'CB'), (0, 'OD2'), (0, 'OD1')),),
+    'SM135': (((0, 'CG'), (0, 'CB'), (0, 'OD2'), (0, 'OD1')),),
+    'SM137': (((0, 'CAD'), (0, 'OAE'), (0, 'OAF'), (0, 'CAC')),),
+    'SM143': (((0, 'CD'), (0, 'NE2'), (0, 'OE1'), (0, 'SG')),),
+    'SM144': (((0, 'C10'), (0, 'O10'), (0, 'O9'), (0, 'C8')),),
+    'SM169': (((0, 'CZ'), (0, 'NE'), (0, 'NH'), (0, 'SZ')),),
+    'SM172': (((0, 'C2'), (0, 'C1'), (0, 'C3'), (0, 'O2')), ((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'O5'))),
+    'SM173': (((0, 'C2'), (0, 'C1'), (0, 'C3'), (0, 'O2')), ((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'O5'))),
+    'SM174': (((0, 'CZ2'), (0, 'CH2'), (0, 'CE2'), (0, 'O2')), ((0, 'CH2'), (0, 'CZ3'), (0, 'CZ2'), (0, 'N2'))),
+    'SM176': (((0, 'CZ2'), (0, 'CH2'), (0, 'CE2'), (0, 'O7')), ((0, 'CH2'), (0, 'CZ3'), (0, 'CZ2'), (0, 'O6'))),
+    'SM179': (((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'CH2')),),
+    'SM180': (((0, 'NE1'), (0, 'HE11'), (0, 'HE12'), (0, 'CE1')),),
+    'SM181': (((0, 'NE2'), (0, 'HE21'), (0, 'HE22'), (0, 'CE2')),),
+    'SM185': (((0, 'CE'), (0, 'CD'), (0, 'NZ2'), (0, 'OZ1')),),
+    'SM187': (((0, 'C1'), (0, 'O2'), (0, 'O1'), (0, 'C2')),),
+    'SM189': (((0, 'CZ'), (0, 'NH1'), (0, 'NE'), (0, 'NH2')),),
+    'SM194': (((0, 'CH'), (0, 'CX'), (0, 'NZ'), (0, 'OH')),),
+    'SM199': (((0, 'CG'), (0, 'CB'), (0, 'OD2'), (0, 'OD1')), ((0, 'C1'), (0, 'O2'), (0, 'O1'), (0, 'C2'))),
+    'SM213': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')), ((0, 'CA'), (0, 'CB'), (0, 'C'), (0, 'N')), ((0, 'CG'), (0, 'CB'), (0, 'OD1'), (0, 'OD2')), ((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O'))),
+    'SM214': (((0, 'C2'), (0, 'C1'), (0, 'C3'), (0, 'O2')), ((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'O5'))),
+    'SM215': (((0, 'C2'), (0, 'CA2'), (0, 'N3'), (0, 'O2')), ((0, 'C3'), (0, 'CA3'), (0, 'N2AL'), (0, 'O3'))),
+    'SM216': (((0, 'C2'), (0, 'CA2'), (0, 'N3'), (0, 'O2')),),
+    'SM218': (((0, 'C11'), (0, 'C1AL'), (0, 'N1'), (0, 'O11')), ((0, 'C2'), (0, 'CA2'), (0, 'N3'), (0, 'O2')), ((0, 'C1'), (0, 'CA1'), (0, 'N2'), (0, 'N3'))),
+    'SM221': (((0, 'CD1'), (0, 'CG1'), (0, 'OE2'), (0, 'SG')),),
+    'SM224': (((0, 'C11'), (0, 'C1AL'), (0, 'N1'), (0, 'O11')), ((0, 'CY'), (0, 'CAY'), (0, 'N1AL'), (0, 'OY'))),
+    'SM227': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')), ((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O'))),
+    'SM233': (((0, 'C3'), (0, 'CA3'), (0, 'N2AL'), (0, 'O3')),),
+    'SM234': (((0, 'CJ'), (0, 'OJ1'), (0, 'OJ2'), (0, 'CI')),),
+    'SM237': (((0, 'C11'), (0, 'C1AL'), (0, 'N'), (0, 'O11')), ((0, 'C'), (0, 'CA'), (0, 'N2AL'), (0, 'O'))),
+    'SM238': (((0, 'C11'), (0, 'C1AL'), (0, 'N'), (0, 'O11')), ((0, 'C'), (0, 'CA'), (0, 'N2AL'), (0, 'O'))),
+    'SM239': (((0, 'C11'), (0, 'C1AL'), (0, 'N'), (0, 'O11')), ((0, 'C'), (0, 'CA'), (0, 'N2AL'), (0, 'O'))),
+    'SM240': (((0, 'C11'), (0, 'C1AL'), (0, 'N'), (0, 'O11')), ((0, 'C'), (0, 'CA'), (0, 'N2AL'), (0, 'S'))),
+    'SM241': (((0, 'C11'), (0, 'C1AL'), (0, 'N'), (0, 'O11')), ((0, 'C'), (0, 'CA'), (0, 'N2AL'), (0, 'O'))),
+    'SM242': (((0, 'CLP'), (0, 'CL'), (0, 'N1'), (0, 'OL')), ((0, 'CA1'), (0, 'CB1'), (0, 'C1'), (0, 'N1'))),
+    'MGU3': (((0, 'C'), (0, 'N2'), (0, 'N1'), (0, 'N3')), ((0, 'N2'), (0, 'H21'), (0, 'H22'), (0, 'C'))),
+    'PGUN': (((0, 'CZ'), (0, 'NH1'), (0, 'NH2'), (0, 'NE')), ((0, 'NH1'), (0, 'HH11'), (0, 'HH12'), (0, 'CZ')), ((0, 'NH2'), (0, 'HH21'), (0, 'HH22'), (0, 'CZ'))),
+    'MGUN': (((0, 'CZ'), (0, 'NH1'), (0, 'NH2'), (0, 'NE')), ((0, 'NH1'), (0, 'HH11'), (0, 'HH12'), (0, 'CZ')), ((0, 'NH2'), (0, 'HH21'), (0, 'HH22'), (0, 'CZ'))),
+    'ALDD': (((0, 'CLP'), (0, 'CL'), (0, 'NL'), (0, 'OL')), ((0, 'NL'), (0, 'CLP'), (0, 'CA'), (0, 'HL')), ((0, 'CRP'), (0, 'CA'), (0, 'NR'), (0, 'OR')), ((0, 'NR'), (0, 'CRP'), (0, 'CR'), (0, 'HR'))),
+    'DALA': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DARG': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CZ'), (0, 'NH1'), (0, 'NH2'), (0, 'NE')), ((0, 'NH1'), (0, 'HH11'), (0, 'HH12'), (0, 'CZ')), ((0, 'NH2'), (0, 'HH21'), (0, 'HH22'), (0, 'CZ'))),
+    'DASN': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CG'), (0, 'ND2'), (0, 'CB'), (0, 'OD1')), ((0, 'CG'), (0, 'CB'), (0, 'ND2'), (0, 'OD1')), ((0, 'ND2'), (0, 'CG'), (0, 'HD21'), (0, 'HD22')), ((0, 'ND2'), (0, 'CG'), (0, 'HD22'), (0, 'HD21'))),
+    'DASP': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CG'), (0, 'CB'), (0, 'OD2'), (0, 'OD1'))),
+    'DCYS': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DGLN': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CD'), (0, 'NE2'), (0, 'CG'), (0, 'OE1')), ((0, 'CD'), (0, 'CG'), (0, 'NE2'), (0, 'OE1')), ((0, 'NE2'), (0, 'CD'), (0, 'HE21'), (0, 'HE22')), ((0, 'NE2'), (0, 'CD'), (0, 'HE22'), (0, 'HE21'))),
+    'DGLU': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CD'), (0, 'CG'), (0, 'OE2'), (0, 'OE1'))),
+    'DGLY': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DHSD': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, 'HD1')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, 'HD1')), ((0, 'CD2'), (0, 'NE2'), (0, 'CG'), (0, 'HD2')), ((0, 'CE1'), (0, 'NE2'), (0, 'ND1'), (0, 'HE1')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DHSE': (((0, 'NE2'), (0, 'CD2'), (0, 'CE1'), (0, 'HE2')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'NE2'), (0, 'CE1'), (0, 'CD2'), (0, 'HE2')), ((0, 'CD2'), (0, 'NE2'), (0, 'CG'), (0, 'HD2')), ((0, 'CE1'), (0, 'NE2'), (0, 'ND1'), (0, 'HE1')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DHSP': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, 'HD1')), ((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, 'HD1')), ((0, 'NE2'), (0, 'CD2'), (0, 'CE1'), (0, 'HE2')), ((0, 'NE2'), (0, 'CE1'), (0, 'CD2'), (0, 'HE2')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DILE': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DLEU': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DLYS': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DMET': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DPHE': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DPRO': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'CD')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DSER': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTHR': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTRP': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTYR': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
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+    'LYR': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
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+    'PF5': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'PYR2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DPYR2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'PYZ1': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DPYZ1': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'QU32': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DQU32': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'QX32': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DQX32': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'STYA': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DSTYA': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TEZA': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTEZA': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TFG2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTFG2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TFG3': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTFG3': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TFG4': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTFG4': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TFLE': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTFLE': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TFP2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTFP2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TFP3': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTFP3': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TFP4': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTFP4': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'THG2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTHG2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'THG3': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTHG3': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'THIC': (((0, 'CZ'), (0, 'NE'), (0, 'NH'), (0, 'SZ')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTHIC': (((0, 'CZ'), (0, 'NE'), (0, 'NH'), (0, 'SZ')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TIH': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TRO': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TTQ': (((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'CH2')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TY2': (((0, 'NE1'), (0, 'HE11'), (0, 'HE12'), (0, 'CE1')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TYQ': (((0, 'NE2'), (0, 'HE21'), (0, 'HE22'), (0, 'CE2')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TZA4': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DTZA4': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'YCM': (((0, 'CE'), (0, 'CD'), (0, 'NZ2'), (0, 'OZ1')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'YOF': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    '004': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    '0A1': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    '0BN': (((0, 'CH'), (0, 'NJ2'), (0, 'NJ1'), (0, 'CZ')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    '2AG': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    '2AS': (((0, 'CG1'), (0, 'OD1'), (0, 'OD2'), (0, 'CB')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    '3CF': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    '3FG': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    '4CF': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    '4CY': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    '4HMP': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'D4HMP': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    '4PH': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'AA4': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'ABA': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'AHP': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'ALC': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'ALN': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'ALO': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'ANTH': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DANTH': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'APD': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'APM': (((0, 'CH'), (0, 'NJ1'), (0, 'NJ2'), (0, 'CE1')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'AS2': (((0, 'CG'), (0, 'CB'), (0, 'OG'), (0, 'HG')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'BIF': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'BUG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C17'), (0, 'O17'), (0, 'O18'), (0, 'C15'))),
+    'CHG': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'CNP2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DCNP2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'CPA3': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DCPA3': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'D4P': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DAB': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DAH': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DIAL': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DDILE': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DIPH': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DDIPH': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DMK': (((0, 'CG1'), (0, 'OD2'), (0, 'OD1'), (0, 'CB')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DMP3': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DDMP3': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DPP': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'FPG2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DFPG2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'FPG3': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DFPG3': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'FPG4': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DFPG4': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'FPH3': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DFPH3': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'GBUT': (((0, 'CE'), (0, 'NZ1'), (0, 'NZ2'), (0, 'ND')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DGBUT': (((0, 'CE'), (0, 'NZ1'), (0, 'NZ2'), (0, 'ND')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'GME': (((0, 'CD'), (0, 'CG'), (0, 'OE1'), (0, 'OE2')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HCS': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HHK': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HIL4': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DHIL4': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HL2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HLEU': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DHLEU': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HLU': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HPE': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HQA': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HRG': (((0, 'CH'), (0, 'NJ1'), (0, 'NZ'), (0, 'NJ2')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HRP': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HSER': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DHSER': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'HVA': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'I2M': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'IIL': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'ILX': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'LDO': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'LMQ': (((0, 'CD'), (0, 'CG1'), (0, 'NE2'), (0, 'OE1')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'LVG': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'MEG': (((0, 'CD'), (0, 'OE2'), (0, 'OE1'), (0, 'CG1')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'MEN': (((0, 'CG'), (0, 'CB'), (0, 'ND'), (0, 'OD1')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'MEQ': (((0, 'CD'), (0, 'CG'), (0, 'NE2'), (0, 'OE1')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'MHO': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'MOT5': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DMOT5': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'MP34': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DMP34': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'MPH2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'DMPH2': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'MTR5': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
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+    'MTR6': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
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+    'PXU': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'CD'))),
+    'SUI': (((0, 'CG'), (0, 'CB'), (0, 'N2'), (0, 'OD')), ((0, 'C1'), (0, 'C1A'), (0, 'N2'), (0, 'O1')), ((0, 'C'), (0, 'C2A'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'C1A'), (0, 'HN'))),
+    'SWG': (((0, 'C2'), (0, 'CA2'), (0, 'N3'), (0, 'O2')), ((0, 'C'), (0, 'CA3'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA1'), (0, 'HN'))),
+    'XYG': (((0, 'CA1'), (0, 'C1'), (0, 'CB1'), (0, 'N')), ((0, 'C2'), (0, 'CA2'), (0, 'N3'), (0, 'O2')), ((0, 'C'), (0, 'CA3'), (1, 'N'), (0, 'O'))),
+    'SM014': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')), ((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O'))),
+    'SM023': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')), ((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O'))),
+    'SM032': (((0, 'CT'), (0, 'CM'), (0, 'N'), (0, 'OT')), ((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O'))),
+    'SM035': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')), ((0, 'CB'), (0, 'CG'), (0, 'CA'), (0, 'N'))),
+    'SM056': (((0, 'CN'), (0, 'ON1'), (0, 'ON2'), (0, 'N')), ((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O'))),
+    'SM070': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')), ((0, 'CA'), (0, 'CB'), (0, 'C'), (0, 'N')), ((0, 'CG'), (0, 'OD1'), (0, 'OD2'), (0, 'CB')), ((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O'))),
+    'SM071': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')), ((0, 'CA'), (0, 'CB'), (0, 'C'), (0, 'N')), ((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O'))),
+    'SM076': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')), ((0, 'CB'), (0, 'OG2'), (0, 'OG1'), (0, 'CA')), ((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O'))),
+    'SM078': (((0, 'CN'), (0, 'N'), (0, 'O1'), (0, 'HCN')), ((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O'))),
+    'SM095': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')),),
+    'SM114': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')), ((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O'))),
+    'SM115': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')),),
+    'SM119': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')), ((0, 'C2'), (0, 'CA2'), (0, 'N3'), (0, 'O2'))),
+    'SM120': (((0, 'C2'), (0, 'CA2'), (0, 'N3'), (0, 'O2')), ((0, 'C'), (0, 'CA3'), (0, 'NR'), (0, 'O'))),
+    'SM136': (((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O')),),
+    'SM138': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')), ((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O'))),
+    'SM140': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')), ((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O'))),
+    'SM154': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')), ((0, 'CG'), (0, 'CB'), (0, 'N2'), (0, 'OD')), ((0, 'C1'), (0, 'C1A'), (0, 'N2'), (0, 'O1')), ((0, 'C'), (0, 'C2A'), (0, 'NR'), (0, 'O'))),
+    'SM155': (((0, 'CLP'), (0, 'CL'), (0, 'N'), (0, 'OL')), ((0, 'CG'), (0, 'CB'), (0, 'N2'), (0, 'OD')), ((0, 'C1'), (0, 'C1A'), (0, 'N2'), (0, 'O1'))),
+    'SM190': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM191': (((0, 'CAD'), (0, 'OAE'), (0, 'OAF'), (0, 'CAC')), ((0, 'C'), (0, 'CA'), (0, 'NR'), (0, 'O'))),
+    'SM192': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM195': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM206': (((0, 'CD'), (0, 'NE2'), (0, 'NG'), (0, 'NE1')), ((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM209': (((0, 'CD'), (0, 'CE'), (0, 'OD'), (0, 'OG')), ((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM210': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM222': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM223': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM226': (((0, 'CD2'), (0, 'C1'), (0, 'NG'), (0, 'OD2')), ((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM228': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM229': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM230': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM231': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM232': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM235': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'SM236': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY'))),
+    'PYRE': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HD1'), (0, 'CE1'), (0, 'CG'), (0, 'CD1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG'))),
+    '3AP2': (((0, 'HE1'), (0, 'NZ'), (0, 'CD1'), (0, 'CE1')), ((0, 'HE2'), (0, 'NZ'), (0, 'CD2'), (0, 'CE2')), ((0, 'HD2'), (0, 'CE2'), (0, 'CG'), (0, 'CD2')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, 'CD1')), ((0, 'HD11'), (0, 'HD12'), (0, 'ND1'), (0, 'CD1'))),
+    'PTR': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'SEP': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'TPO': (((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'SAM': (((0, 'O'), (0, 'CA'), (0, 'OXT'), (0, 'C')), ((0, 'N6'), (0, 'C6'), (0, 'HN61'), (0, 'HN62')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'N6'))),
+    'CYPR': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'N4')), ((0, 'N4'), (0, 'C4'), (0, 'H41'), (0, 'H42'))),
+    'CYTH': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'N4')), ((0, 'N4'), (0, 'C4'), (0, 'H41'), (0, 'H42'))),
+    'N4EM': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'N4')), ((0, 'N4'), (0, 'C4'), (0, 'C41'), (0, 'H42'))),
+    'XPN': (((0, 'C'), (0, "O1'"), (0, "C2'"), (1, 'N')), ((0, "C3'"), (0, "O3'"), (0, "C4'"), (0, "N2'")), ((0, "N2'"), (0, "C2'"), (0, "C5'"), (0, "C3'"))),
+    'YPN': (((0, 'N'), (-1, 'C'), (0, "C6'"), (0, "H1'")), ((0, "C3'"), (0, "O3'"), (0, "C4'"), (0, "N2'")), ((0, "N2'"), (0, "C2'"), (0, "C5'"), (0, "C3'"))),
+    'GPN': (((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'N2')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'O6')), ((0, 'N2'), (0, 'H21'), (0, 'C2'), (0, 'H22')), ((0, 'N'), (-1, 'C'), (0, "C6'"), (0, "H1'")), ((0, 'C'), (0, "O1'"), (0, "C2'"), (1, 'N')), ((0, "C3'"), (0, "O3'"), (0, "C4'"), (0, "N2'")), ((0, "N2'"), (0, "C2'"), (0, "C5'"), (0, "C3'"))),
+    'CPN': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'N4')), ((0, 'N'), (-1, 'C'), (0, "C6'"), (0, "H1'")), ((0, 'C'), (0, "O1'"), (0, "C2'"), (1, 'N')), ((0, "C3'"), (0, "O3'"), (0, "C4'"), (0, "N2'")), ((0, "N2'"), (0, "C2'"), (0, "C5'"), (0, "C3'"))),
+    'TPN': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'O4')), ((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'C5M')), ((0, 'N'), (-1, 'C'), (0, "C6'"), (0, "H1'")), ((0, 'C'), (0, "O1'"), (0, "C2'"), (1, 'N')), ((0, "C3'"), (0, "O3'"), (0, "C4'"), (0, "N2'")), ((0, "N2'"), (0, "C2'"), (0, "C5'"), (0, "C3'"))),
+    'UPN': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'O4')), ((0, 'N'), (-1, 'C'), (0, "C6'"), (0, "H1'")), ((0, 'C'), (0, "O1'"), (0, "C2'"), (1, 'N')), ((0, "C3'"), (0, "O3'"), (0, "C4'"), (0, "N2'")), ((0, "N2'"), (0, "C2'"), (0, "C5'"), (0, "C3'"))),
+    'APN': (((0, 'N6'), (0, 'C6'), (0, 'H61'), (0, 'H62')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'N6')), ((0, 'N'), (-1, 'C'), (0, "C6'"), (0, "H1'")), ((0, 'C'), (0, "O1'"), (0, "C2'"), (1, 'N')), ((0, "C3'"), (0, "O3'"), (0, "C4'"), (0, "N2'")), ((0, "N2'"), (0, "C2'"), (0, "C5'"), (0, "C3'"))),
+    'E1XM': (((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'O2')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'O6'))),
+    'E1XE': (((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'O2')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'O6'))),
+    'E1X': (((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'O2')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'O6'))),
+    'OMU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'O4'))),
+    '2SU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'MSU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    '4SU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'S4'))),
+    '52U': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    '5MU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'C5M'))),
+    '2MU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'C5M'))),
+    'H2U': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'MDU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    '5HU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'MOU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    '3MU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'M3U': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'CYU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'PSU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'OMP': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    '1MP': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'O2'))),
+    '3MP': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'O2'))),
+    'SAU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    '5AU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'U8U': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'SEU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'SE2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    '5DU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C10'), (0, 'O11'), (0, 'O12'), (0, 'C9'))),
+    'MAU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C10'), (0, 'O11'), (0, 'O12'), (0, 'C9'))),
+    'SCU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C10'), (0, 'O11'), (0, 'O12'), (0, 'C9'))),
+    'IAU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'MIU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'ISU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    '5CU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C8'), (0, 'O82'), (0, 'O81'), (0, 'C7'))),
+    'OCU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C8'), (0, 'C7'), (0, 'O8'), (0, 'O9'))),
+    'MEU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C8'), (0, 'C7'), (0, 'O8'), (0, 'O9'))),
+    '70U': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C8'), (0, 'C5M'), (0, 'O8'), (0, 'O9'))),
+    'BCU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C8'), (0, 'C7'), (0, 'N8'), (0, 'O8'))),
+    'MCU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C8'), (0, 'C7'), (0, 'N8'), (0, 'O8'))),
+    'HCU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C8'), (0, 'O82'), (0, 'O81'), (0, 'C7'))),
+    'CMU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C8'), (0, 'C7'), (0, 'O8'), (0, 'O9'))),
+    'OAU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C9'), (0, 'O92'), (0, 'O91'), (0, 'C8'))),
+    'OEU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C9'), (0, 'C8'), (0, 'O9'), (0, 'O10'))),
+    '3AU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C13'), (0, 'O30'), (0, 'O31'), (0, 'C12'))),
+    '13P': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'O2')), ((0, 'C13'), (0, 'O30'), (0, 'O31'), (0, 'C12'))),
+    '5TU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'STU': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'GAU': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')),),
+    'GCU': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')), ((0, 'C10'), (0, 'O11'), (0, 'O12'), (0, 'C9'))),
+    'OMC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'N4')), ((0, 'N4'), (0, 'C4'), (0, 'H41'), (0, 'H42'))),
+    '2SC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'S2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'N4'), (0, 'H41'), (0, 'H42'), (0, 'C4'))),
+    '5MC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'N4'), (0, 'H41'), (0, 'H42'), (0, 'C4'))),
+    'MMC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'N4'), (0, 'H41'), (0, 'H42'), (0, 'C4'))),
+    'HMC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'N4'), (0, 'H41'), (0, 'H42'), (0, 'C4'))),
+    '5FC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'N4'), (0, 'H41'), (0, 'H42'), (0, 'C4')), ((0, 'C7'), (0, 'C5'), (0, 'O7'), (0, 'H7'))),
+    'MFC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'N4'), (0, 'H41'), (0, 'H42'), (0, 'C4')), ((0, 'C7'), (0, 'C5'), (0, 'O7'), (0, 'H7'))),
+    '4MC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4'))),
+    '4OC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4'))),
+    '4AC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'C7'), (0, 'C8'), (0, 'N4'), (0, 'O7'))),
+    'MAC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')), ((0, 'C7'), (0, 'C8'), (0, 'N4'), (0, 'O7'))),
+    'TMC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4'))),
+    '3MC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'N4'), (0, 'C5')), ((0, 'N4'), (0, 'H41'), (0, 'H42'), (0, 'C4'))),
+    'K2C': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'C4'), (0, 'C5'), (0, 'N4'), (0, 'N3')), ((0, 'C13'), (0, 'O30'), (0, 'O31'), (0, 'C12'))),
+    'R2C': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'C4'), (0, 'C5'), (0, 'N4'), (0, 'N3')), ((0, 'CZ'), (0, 'NE'), (0, 'NH1'), (0, 'NH2'))),
+    '1PC': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    '3PC': (((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4'))),
+    'OMA': (((0, 'N6'), (0, 'C6'), (0, 'H61'), (0, 'H62')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'N6'))),
+    'RIA': (((0, 'N6'), (0, 'C6'), (0, 'H61'), (0, 'H62')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'N6'))),
+    '6MA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    'MMA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    'M6A': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    'MTA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    '2MA': (((0, 'N6'), (0, 'H61'), (0, 'H62'), (0, 'C6')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    '8MA': (((0, 'N6'), (0, 'H61'), (0, 'H62'), (0, 'C6')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    'INO': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    'OMI': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    '1MI': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    'MMI': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    'SMA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    '6AA': (((0, 'C10'), (0, 'C11'), (0, 'N6'), (0, 'O10')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    '1MA': (((0, 'C6'), (0, 'N1'), (0, 'N6'), (0, 'C5')), ((0, 'N6'), (0, 'H62'), (0, 'H61'), (0, 'C6'))),
+    'M2A': (((0, 'C6'), (0, 'N1'), (0, 'N6'), (0, 'C5')), ((0, 'N6'), (0, 'H62'), (0, 'H61'), (0, 'C6'))),
+    '6IA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    'HIA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    'MIA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    'SIA': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    'HNA': (((0, 'C10'), (0, 'N6'), (0, 'N11'), (0, 'O10')), ((0, 'C13'), (0, 'ODB'), (0, 'ODA'), (0, 'C12')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    '26A': (((0, 'C10'), (0, 'N6'), (0, 'N11'), (0, 'O10')), ((0, 'C13'), (0, 'ODB'), (0, 'ODA'), (0, 'C12')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    '66A': (((0, 'C10'), (0, 'N6'), (0, 'N11'), (0, 'O10')), ((0, 'C13'), (0, 'ODB'), (0, 'ODA'), (0, 'C12')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    'T6A': (((0, 'C10'), (0, 'N6'), (0, 'N11'), (0, 'O10')), ((0, 'C13'), (0, 'ODB'), (0, 'ODA'), (0, 'C12')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    '12A': (((0, 'C10'), (0, 'N6'), (0, 'N11'), (0, 'O10')), ((0, 'C13'), (0, 'ODB'), (0, 'ODA'), (0, 'C12')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    '6GA': (((0, 'C10'), (0, 'N6'), (0, 'N11'), (0, 'O10')), ((0, 'C13'), (0, 'ODB'), (0, 'ODA'), (0, 'C12')), ((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6'))),
+    'OMG': (((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'N2')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'O6')), ((0, 'N2'), (0, 'H21'), (0, 'C2'), (0, 'H22'))),
+    'RIG': (((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'N2')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'O6')), ((0, 'N2'), (0, 'H21'), (0, 'C2'), (0, 'H22'))),
+    '1MG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'M1G': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    '2MG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2'))),
+    'MMG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2'))),
+    '7MG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    '27G': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2'))),
+    'M7G': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2'))),
+    'M2G': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2'))),
+    'MTG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2'))),
+    'N2G': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2'))),
+    'DCG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'RCG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2')), ((0, 'C10'), (0, 'N12'), (0, 'N11'), (0, 'C7'))),
+    'DAG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'QUG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'EQG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'MQG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'GQG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'DWG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    'IMG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    'IWG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    'MWG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    'YYG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C16'), (0, 'C15'), (0, 'O17'), (0, 'O18')), ((0, 'C21'), (0, 'N20'), (0, 'O22'), (0, 'O23'))),
+    'HWG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C16'), (0, 'C15'), (0, 'O17'), (0, 'O18')), ((0, 'C21'), (0, 'N20'), (0, 'O22'), (0, 'O23'))),
+    'PBG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C17'), (0, 'C16'), (0, 'O17'), (0, 'O18')), ((0, 'C21'), (0, 'N20'), (0, 'O22'), (0, 'O23'))),
+    'BMQG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'BGQG': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')), ((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'N2')), ((0, 'N2'), (0, 'H22'), (0, 'H21'), (0, 'C2'))),
+    'GMP': (((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'N2')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'O6')), ((0, 'N2'), (0, 'H21'), (0, 'C2'), (0, 'H22'))),
+    'GDP': (((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'N2')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'O6')), ((0, 'N2'), (0, 'H21'), (0, 'C2'), (0, 'H22'))),
+    'GTP': (((0, 'C2'), (0, 'N3'), (0, 'N1'), (0, 'N2')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'O6')), ((0, 'N2'), (0, 'H21'), (0, 'C2'), (0, 'H22'))),
+    'CMP': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'N4')), ((0, 'N4'), (0, 'C4'), (0, 'H41'), (0, 'H42'))),
+    'CDP': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'N4')), ((0, 'N4'), (0, 'C4'), (0, 'H41'), (0, 'H42'))),
+    'CTP': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'N4')), ((0, 'N4'), (0, 'C4'), (0, 'H41'), (0, 'H42'))),
+    'TMP': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'O4')), ((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'C5M'))),
+    'TDP': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'O4')), ((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'C5M'))),
+    'TTP': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'O4')), ((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'C5M'))),
+    'UMP': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'O4'))),
+    'UDP': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'O4'))),
+    'UTP': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'O2')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'O4'))),
+    'NAI': (((0, 'N6A'), (0, 'C6A'), (0, 'H61A'), (0, 'H62A')), ((0, 'C6A'), (0, 'N1A'), (0, 'C5A'), (0, 'N6A')), ((0, 'C7N'), (0, 'N7N'), (0, 'C3N'), (0, 'O7N')), ((0, 'C7N'), (0, 'C3N'), (0, 'N7N'), (0, 'O7N')), ((0, 'N7N'), (0, 'C7N'), (0, 'H71N'), (0, 'H72N')), ((0, 'N7N'), (0, 'C7N'), (0, 'H72N'), (0, 'H71N')), ((0, 'C6N'), (0, 'N1N'), (0, 'C5N'), (0, 'HN6')), ((0, 'C5N'), (0, 'C6N'), (0, 'C4N'), (0, 'H5N')), ((0, 'C4N'), (0, 'C5N'), (0, 'C3N'), (0, 'H41N')), ((0, 'C2N'), (0, 'C3N'), (0, 'N1N'), (0, 'H2N'))),
+    'NAP': (((0, 'N6A'), (0, 'C6A'), (0, 'H61A'), (0, 'H62A')), ((0, 'C6A'), (0, 'N1A'), (0, 'C5A'), (0, 'N6A')), ((0, 'C7N'), (0, 'N7N'), (0, 'C3N'), (0, 'O7N')), ((0, 'C7N'), (0, 'C3N'), (0, 'N7N'), (0, 'O7N')), ((0, 'N7N'), (0, 'C7N'), (0, 'H71N'), (0, 'H72N')), ((0, 'N7N'), (0, 'C7N'), (0, 'H72N'), (0, 'H71N')), ((0, 'C6N'), (0, 'N1N'), (0, 'C5N'), (0, 'HN6')), ((0, 'C5N'), (0, 'C6N'), (0, 'C4N'), (0, 'H5N')), ((0, 'C4N'), (0, 'C5N'), (0, 'C3N'), (0, 'H41N')), ((0, 'C2N'), (0, 'C3N'), (0, 'N1N'), (0, 'H2N'))),
+    'NDP': (((0, 'N6A'), (0, 'C6A'), (0, 'H61A'), (0, 'H62A')), ((0, 'C6A'), (0, 'N1A'), (0, 'C5A'), (0, 'N6A')), ((0, 'C7N'), (0, 'N7N'), (0, 'C3N'), (0, 'O7N')), ((0, 'C7N'), (0, 'C3N'), (0, 'N7N'), (0, 'O7N')), ((0, 'N7N'), (0, 'C7N'), (0, 'H71N'), (0, 'H72N')), ((0, 'N7N'), (0, 'C7N'), (0, 'H72N'), (0, 'H71N')), ((0, 'C6N'), (0, 'N1N'), (0, 'C5N'), (0, 'HN6')), ((0, 'C5N'), (0, 'C6N'), (0, 'C4N'), (0, 'H5N')), ((0, 'C4N'), (0, 'C5N'), (0, 'C3N'), (0, 'H41N')), ((0, 'C2N'), (0, 'C3N'), (0, 'N1N'), (0, 'H2N'))),
+    'NAD1': (((0, 'AN6'), (0, 'AC6'), (0, 'AH61'), (0, 'AH62')), ((0, 'AC6'), (0, 'AN1'), (0, 'AC5'), (0, 'AN6')), ((0, 'NC7'), (0, 'NN7'), (0, 'NC3'), (0, 'NO7')), ((0, 'NC7'), (0, 'NC3'), (0, 'NN7'), (0, 'NO7')), ((0, 'NN7'), (0, 'NC7'), (0, 'NH71'), (0, 'NH72')), ((0, 'NN7'), (0, 'NC7'), (0, 'NH72'), (0, 'NH71')), ((0, 'NC6'), (0, 'NN1'), (0, 'NC5'), (0, 'NH6')), ((0, 'NC5'), (0, 'NC6'), (0, 'NC4'), (0, 'NH5')), ((0, 'NC4'), (0, 'NC5'), (0, 'NC3'), (0, 'NH4')), ((0, 'NC2'), (0, 'NC3'), (0, 'NN1'), (0, 'NH2'))),
+    'PTS': (((0, 'PX'), (0, 'O1X'), (0, 'O2X'), (0, "O3'")),),
+    'ANE5GC': (((0, 'C'), (0, 'C10'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C5'), (0, 'HN'))),
+    'BNE5GC': (((0, 'C'), (0, 'C10'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C5'), (0, 'HN'))),
+    'AMANNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BMANNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'AGULNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BGULNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'AALTNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BALTNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'ALGLNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BLGLNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'ALMANA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BLMANA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'ALGANA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BLGANA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'ALGUNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BLGUNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'ALALNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BLALNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'ALTANA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BLTANA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'ALIDNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BLIDNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'AALLNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BALLNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'ATALNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BTALNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'AIDONA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BIDONA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'AMANA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'BMANA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'AGULA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'BGULA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'AALTA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'BALTA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'AALLA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'BALLA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'ATALA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'BTALA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'ARHMNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BRHMNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'AFUCNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BFUCNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'ANEU': (((0, 'C1'), (0, 'C2'), (0, 'O12'), (0, 'O11')),),
+    'BNEU': (((0, 'C1'), (0, 'C2'), (0, 'O12'), (0, 'O11')),),
+    'ADHA': (((0, 'C7'), (0, 'C6'), (0, 'O72'), (0, 'O71')),),
+    'BDHA': (((0, 'C7'), (0, 'C6'), (0, 'O72'), (0, 'O71')),),
+    'ALGULA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'BLGULA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'ALALTA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'BLALTA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'AMU2AC': (((0, 'C'), (0, 'CT'), (0, 'N2'), (0, 'O')), ((0, 'N2'), (0, 'C'), (0, 'C2'), (0, 'HN2'))),
+    'BMU2AC': (((0, 'C'), (0, 'CT'), (0, 'N2'), (0, 'O')), ((0, 'N2'), (0, 'C'), (0, 'C2'), (0, 'HN2'))),
+    'AMU2GC': (((0, 'C'), (0, 'C10'), (0, 'N2'), (0, 'O')), ((0, 'N2'), (0, 'C'), (0, 'C2'), (0, 'HN2'))),
+    'BMU2GC': (((0, 'C'), (0, 'C10'), (0, 'N2'), (0, 'O')), ((0, 'N2'), (0, 'C'), (0, 'C2'), (0, 'HN2'))),
+    'BKDN': (((0, 'C1'), (0, 'C2'), (0, 'O12'), (0, 'O11')),),
+    'AKDN': (((0, 'C1'), (0, 'C2'), (0, 'O12'), (0, 'O11')),),
+    'QUITA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C3'), (0, 'HN'))),
+    'BGLGL': (((0, 'CT'), (0, 'CA'), (0, 'OT2'), (0, 'OT1')),),
+    'AQUINA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BQUINA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'AGALAA': (((0, 'C'), (0, 'CA'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'AGLAA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN')), ((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61'))),
+    'ALGLAA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN')), ((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61'))),
+    'BLEG': (((0, 'C51'), (0, 'CT51'), (0, 'N51'), (0, 'O51')), ((0, 'N51'), (0, 'C51'), (0, 'C5'), (0, 'HN51')), ((0, 'C71'), (0, 'CT71'), (0, 'N71'), (0, 'O71')), ((0, 'N71'), (0, 'C71'), (0, 'C7'), (0, 'HN71'))),
+    'ALEG': (((0, 'C51'), (0, 'CT51'), (0, 'N51'), (0, 'O51')), ((0, 'N51'), (0, 'C51'), (0, 'C5'), (0, 'HN51')), ((0, 'C71'), (0, 'CT71'), (0, 'N71'), (0, 'O71')), ((0, 'N71'), (0, 'C71'), (0, 'C7'), (0, 'HN71'))),
+    'A8LEG': (((0, 'C51'), (0, 'CT51'), (0, 'N51'), (0, 'O51')), ((0, 'N51'), (0, 'C51'), (0, 'C5'), (0, 'HN51')), ((0, 'C71'), (0, 'CT71'), (0, 'N71'), (0, 'O71')), ((0, 'N71'), (0, 'C71'), (0, 'C7'), (0, 'HN71'))),
+    'B8LEG': (((0, 'C51'), (0, 'CT51'), (0, 'N51'), (0, 'O51')), ((0, 'N51'), (0, 'C51'), (0, 'C5'), (0, 'HN51')), ((0, 'C71'), (0, 'CT71'), (0, 'N71'), (0, 'O71')), ((0, 'N71'), (0, 'C71'), (0, 'C7'), (0, 'HN71'))),
+    'APSE': (((0, 'C51'), (0, 'CT51'), (0, 'N51'), (0, 'O51')), ((0, 'N51'), (0, 'C51'), (0, 'C5'), (0, 'HN51')), ((0, 'C71'), (0, 'CT71'), (0, 'N71'), (0, 'O71')), ((0, 'N71'), (0, 'C71'), (0, 'C7'), (0, 'HN71'))),
+    'BPSE': (((0, 'C51'), (0, 'CT51'), (0, 'N51'), (0, 'O51')), ((0, 'N51'), (0, 'C51'), (0, 'C5'), (0, 'HN51')), ((0, 'C71'), (0, 'CT71'), (0, 'N71'), (0, 'O71')), ((0, 'N71'), (0, 'C71'), (0, 'C7'), (0, 'HN71'))),
+    'DGLYA': (((0, 'C1'), (0, 'C2'), (0, 'O1B'), (0, 'O1A')),),
+    'SAPI': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPI13': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPI14': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPI15': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPI24': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPI25': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPI2A': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPI2B': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPI2C': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPI2D': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPI33': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPI34': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPI35': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPI': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPI13': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPI14': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPI15': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPI24': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPI25': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPI2A': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPI2B': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPI2C': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPI2D': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPI33': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPI34': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPI35': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DLIPI': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPI': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPI13': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPI14': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPI15': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPI24': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPI25': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPI2A': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPI2B': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPI2D': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPI2C': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPI33': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPI34': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPI35': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PNPI': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PNPI13': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PNPI14': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PNPI15': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PNPI24': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PNPI25': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PNPI2A': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PNPI2B': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PNPI2C': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PNPI2D': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PNPI33': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PNPI34': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PNPI35': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPI': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPI13': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPI14': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPI15': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPI24': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPI25': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPI2A': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPI2B': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPI2C': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPI2D': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPI33': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPI34': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPI35': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PYPI': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PSM': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'SSM': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'OSM': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'ASM': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'BSM': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    '23SM': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'LSM': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'NSM': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'CER2': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'CER160': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'CER180': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'CER181': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'CER200': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'CER220': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'CER240': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'CER241': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'CER3E': (((0, 'C1F'), (0, 'C2F'), (0, 'NF'), (0, 'OF')), ((0, 'NF'), (0, 'C1F'), (0, 'C2S'), (0, 'HNF'))),
+    'PYPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'YOPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DYPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'YOPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DYPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'YOPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'YOPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'C7DHPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'C6DHPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'LMPG': (((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')),),
+    'LPPG': (((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')),),
+    'LPC12': (((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')),),
+    'LPC14': (((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')),),
+    'MYR': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'PAL': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'STE': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'ARA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'BEH': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'TRI': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'LIGN': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'MYRO': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'PALO': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'HTA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'OLE': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'LIN': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'ALIN': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'SDA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'GLA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'EICO': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'EDA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'MEA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'DGLA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'ETE': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'ETA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'EPA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'ARAN': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'HPA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'ERU': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'DDA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'ADR': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'DPT': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'DPA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'DHA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'NER': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'TTA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'TPT': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'TPA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'THA': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'MYRP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'PALP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'STEP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'ARAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'BEHP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'TRIP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'LIGNP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'MYROP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'PALOP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'HTAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'OLEP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'LINP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'ALINP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'SDAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'GLAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'EICOP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'EDAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'MEAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'DGLAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'ETEP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'ETAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'EPAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'ARANP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'HPAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'ERUP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'DDAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'ADRP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'DPTP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'DPAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'DHAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'NERP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'TTAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'TPTP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'TPAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'THAP': (((0, 'C1'), (0, 'O1'), (0, 'C2'), (0, 'O2')),),
+    'THDPPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'CYSP': (((0, 'C1'), (0, 'O1'), (0, 'SG'), (0, 'C2')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'GLYM': (((0, 'C1'), (0, 'O1'), (0, 'N'), (0, 'C2')), ((0, 'N'), (0, 'C1'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'LYSM': (((0, 'C1'), (0, 'O1'), (0, 'N'), (0, 'C2')), ((0, 'N'), (0, 'C1'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O'))),
+    'CYSL': (((0, 'CA1'), (0, 'OA1'), (0, 'N'), (0, 'CA2')), ((0, 'N'), (0, 'CA1'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'CD1'), (0, 'O12'), (0, 'CD2'), (0, 'OD1')), ((0, 'CX1'), (0, 'O11'), (0, 'CX2'), (0, 'OX1'))),
+    'ABLIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'ABLIPB': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'BCLIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'BCLIPB': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'BCLIPC': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'CJLIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'CTLIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'ECLIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'ECLIPB': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'ECLIPC': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'HPLIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'HPLIPB': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'KPLIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'KPLIPB': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'KPLIPC': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'LILIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'MCLIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'NGLIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'NGLIPB': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'NGLIPC': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'PALIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'PALIPB': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'PALIPC': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'PALIPD': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'PALIPE': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'SFLIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'SELIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'SELIPB': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'SELIPC': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'VCLIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'VCLIPB': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'VCLIPC': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'VCLIPD': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'VCLIPE': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'YPLIPA': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'YPLIPB': (((0, 'C11'), (0, 'C12'), (0, 'NA2'), (0, 'O11')), ((0, 'NA2'), (0, 'C11'), (0, 'CA2'), (0, 'HNA2')), ((0, 'C51'), (0, 'C52'), (0, 'NB2'), (0, 'O51')), ((0, 'NB2'), (0, 'C51'), (0, 'CB2'), (0, 'HNB2'))),
+    'PVPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PVPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PPPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PMPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'QMPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'OYPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PYPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'IPPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'APPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PHPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PMPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PVCL2': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'DPPGK': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'TOCL1': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'TOCL2': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'TMCL1': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'TMCL2': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'TLCL1': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'TLCL2': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'PMCL1': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'PMCL2': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'TYCL1': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'TYCL2': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'LOACL1': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'LOACL2': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'LOCCL1': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'LOCCL2': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'LNACL1': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'LNACL2': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'LNBCL1': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'LNBCL2': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'LNCCL1': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'LNCCL2': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'LNDCL1': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'LNDCL2': (((0, 'CB1'), (0, 'O13'), (0, 'CB2'), (0, 'OB1')), ((0, 'CA1'), (0, 'O12'), (0, 'CA2'), (0, 'OA1')), ((0, 'CD1'), (0, 'O33'), (0, 'CD2'), (0, 'OD1')), ((0, 'CC1'), (0, 'O32'), (0, 'CC2'), (0, 'OC1'))),
+    'DDPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DCPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DXPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DGPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DEPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DNPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DXPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DGPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DEPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DNPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SLPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SLPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DYPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'DGPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'DEPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'DNPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'SAPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'SLPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'PLPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'DYPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DGPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DEPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DNPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SLPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DYPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DGPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DEPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DNPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SAPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PLPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SDPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SOPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DAPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SDPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'SOPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'DAPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'SDPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SOPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DAPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SDPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'SOPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DAPG': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DIPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'TIPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DTPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DUPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DLIPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DLIPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'LLPA': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'LLPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'LLPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'LLPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'TSPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DDOPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DDOPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DDOPS': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C13'), (0, 'C12'), (0, 'O13B'), (0, 'O13A'))),
+    'PDOPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'PDOPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DOPP1': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DOPP2': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DOPP3': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPP1': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPP2': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPP3': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+}
+patch_impropers = {
+    'ACE': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'HN'))),
+    'ACED': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'HN'))),
+    'ACP': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'CD'))),
+    'ACPD': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'CD'))),
+    'CTER': (((0, 'C'), (0, 'CA'), (0, 'OT2'), (0, 'OT1')),),
+    'CNEU': (((0, 'C'), (0, 'CA'), (0, 'OT2'), (0, 'OT1')),),
+    'PCTE': (((0, 'C'), (0, 'CA'), (0, 'OT2'), (0, 'OT1')),),
+    'CT1': (((0, 'C'), (0, 'CA'), (0, 'OT2'), (0, 'OT1')),),
+    'CT2': (((0, 'C'), (0, 'NT'), (0, 'CA'), (0, 'O')), ((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'C'), (0, 'HT1'), (0, 'HT2')), ((0, 'NT'), (0, 'C'), (0, 'HT2'), (0, 'HT1'))),
+    'CT3': (((0, 'NT'), (0, 'C'), (0, 'CAT'), (0, 'HNT')), ((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O'))),
+    'HS2': (((0, 'NE2'), (0, 'CD2'), (0, 'CE1'), (0, 'HE2')), ((0, 'NE2'), (0, 'CE1'), (0, 'CD2'), (0, 'HE2'))),
+    'LIG1': (((0, '3N'), (0, '2C'), (0, '3CA'), (0, '3HN')), ((0, '2C'), (0, '2CA'), (0, '3N'), (0, '2O'))),
+    'LINK': (((0, '3N'), (0, '2C'), (0, '3CA'), (0, '3HN')), ((0, '2C'), (0, '2CA'), (0, '3N'), (0, '2O'))),
+    'SAHP': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),),
+    'GYCO': (((0, 'CD'), (0, 'C23'), (0, 'N'), (0, 'OE1')), ((0, 'CDG'), (0, 'OEG1'), (0, 'OEG2'), (0, 'CG'))),
+    'AMGA': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    'GMGA': (((0, 'CG'), (0, 'CC3'), (0, 'OG1'), (0, 'OG2')),),
+    'DMGA': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')), ((0, 'CG'), (0, 'CC3'), (0, 'OG1'), (0, 'OG2'))),
+    'AMGT': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')), ((0, 'CG'), (0, 'CC3'), (0, 'OG1'), (0, 'OG2'))),
+    'ATGM': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')), ((0, 'CG'), (0, 'CC3'), (0, 'OG1'), (0, 'OG2'))),
+    'ABGA': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    'GBGA': (((0, 'CG'), (0, 'CC3'), (0, 'OG1'), (0, 'OG2')),),
+    'DBGA': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')), ((0, 'CG'), (0, 'CC3'), (0, 'OG1'), (0, 'OG2'))),
+    'ALME': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    'G4MPAB': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    'G4PAB': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    'G3PABR': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    'G3PABS': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    'BPAB': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    'BPAT': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    '3MSB': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    '2MRB': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    '2APP': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')), ((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG')), ((0, 'CZ'), (0, 'CD1'), (0, 'NZ'), (0, 'NG'))),
+    '3APP': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')), ((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG'))),
+    '4APP': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')), ((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG'))),
+    '2APD': (((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG')), ((0, 'CZ'), (0, 'CD1'), (0, 'NZ'), (0, 'NG'))),
+    '3APD': (((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG')),),
+    '4APD': (((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG')),),
+    '2AFP': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')), ((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG'))),
+    '3AFP': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')), ((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG'))),
+    '4AFP': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')), ((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG'))),
+    '2AFD': (((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG')),),
+    '3AFD': (((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG')),),
+    '4AFD': (((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG')),),
+    '4FBP': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    '3FBP': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    '2FBP': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    'FBIFR': (((0, 'CD'), (0, 'OD1'), (0, 'OD2'), (0, 'CBG')),),
+    'FBIFS': (((0, 'CD'), (0, 'OD1'), (0, 'OD2'), (0, 'CBG')),),
+    '3MRB': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    '2MSB': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')),),
+    '3A2MPD': (((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG')),),
+    '3A2MPP': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')), ((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG'))),
+    '3A4MPD': (((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG')),),
+    '3A5MPD': (((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG')),),
+    '3A6MPD': (((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG')),),
+    '4A2MPD': (((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG')),),
+    '4A2MPP': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')), ((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG'))),
+    '3CPD': (((0, 'CC'), (0, 'CZ'), (0, 'NG'), (0, 'OC')),),
+    '3A46PD': (((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG')),),
+    '2AEPD': (((0, 'CG'), (0, 'CC3'), (0, 'NG'), (0, 'OG')),),
+    '2XBD': (((0, 'CX'), (0, 'OX1'), (0, 'OX2'), (0, 'CD2')),),
+    '3XBD': (((0, 'CX'), (0, 'OX1'), (0, 'OX2'), (0, 'CE1')),),
+    '4XBD': (((0, 'CX'), (0, 'OX1'), (0, 'OX2'), (0, 'CP')),),
+    '4XEBD': (((0, 'CX'), (0, 'OX1'), (0, 'OX2'), (0, 'CQ')),),
+    '3XBP': (((0, 'CA'), (0, 'CC1'), (0, 'OA1'), (0, 'OA2')), ((0, 'CX'), (0, 'OX1'), (0, 'OX2'), (0, 'CE1'))),
+    'B5H6': (((0, 'C34'), (0, 'O34A'), (0, 'O34B'), (0, 'C31')), ((0, 'C33'), (0, 'O33A'), (0, 'O33B'), (0, 'C32'))),
+    'B5HE': (((0, 'C34'), (0, 'C31'), (0, 'O34A'), (0, 'O34B')), ((0, 'C33'), (0, 'C32'), (0, 'O33A'), (0, 'O33B'))),
+    'TAUR': (((0, 'CD'), (0, 'C23'), (0, 'N'), (0, 'OE1')),),
+    'RN1': (((0, 'NH1'), (0, 'HH11'), (0, 'HH12'), (0, 'CZ')), ((0, 'NH2'), (0, 'HH21'), (0, 'HH22'), (0, 'CZ'))),
+    'RN2': (((0, 'NE'), (0, 'CD'), (0, 'CZ'), (0, 'HE')), ((0, 'NH2'), (0, 'HH21'), (0, 'HH22'), (0, 'CZ'))),
+    'RN3': (((0, 'NH2'), (0, 'HH21'), (0, 'HH22'), (0, 'CZ')),),
+    'KAC': (((0, 'NZ'), (0, 'CH'), (0, 'CE'), (0, 'HZ1')), ((0, 'CH'), (0, 'CH3'), (0, 'NZ'), (0, 'OH'))),
+    'AMGY': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')),),
+    'DMCT': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')),),
+    'SAHC': (((0, 'OT1'), (0, 'CA'), (0, 'OT2'), (0, 'C')),),
+    'PSAM': (((0, 'O'), (0, 'CA'), (0, 'OXT'), (0, 'C')),),
+    '5MC1': (((0, 'N1'), (0, 'C6'), (0, 'C2'), (0, 'H1')),),
+    'INO1': (((0, 'C2'), (0, 'N1'), (0, 'N3'), (0, 'H2')),),
+    '4EG1': (((0, 'N4'), (0, 'C4'), (0, 'C41'), (0, 'H42')),),
+    'CT': (((0, 'C'), (0, "C2'"), (0, 'OT2'), (0, 'OT1')),),
+    'CTN': (((0, 'C'), (0, 'NT'), (0, "C2'"), (0, "O1'")), ((0, 'C'), (0, "C2'"), (0, 'NT'), (0, "O1'")), ((0, 'NT'), (0, 'C'), (0, 'HT1'), (0, 'HT2')), ((0, 'NT'), (0, 'C'), (0, 'HT2'), (0, 'HT1'))),
+    'PACE': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, "C6'"), (0, "H1'"))),
+    '5UHG': (((0, 'C10'), (0, 'C9'), (0, 'O11'), (0, 'O12')),),
+    '5UHC': (((0, 'C8'), (0, 'C7'), (0, 'O8'), (0, 'O9')),),
+    '5UHO': (((0, 'C9'), (0, 'C8'), (0, 'O9'), (0, 'O10')),),
+    '5UHA': (((0, 'C13'), (0, 'C12'), (0, 'O30'), (0, 'O31')),),
+    'CYTP': (((0, 'N4'), (0, 'H41'), (0, 'H42'), (0, 'C4')), ((0, 'C4'), (0, 'N3'), (0, 'N4'), (0, 'C5'))),
+    '3MCN': (((0, 'C4'), (0, 'C5'), (0, 'N4'), (0, 'N3')),),
+    'ADEP': (((0, 'C6'), (0, 'N1'), (0, 'N6'), (0, 'C5')), ((0, 'N6'), (0, 'H61'), (0, 'H62'), (0, 'C6'))),
+    'ADEI': (((0, 'C6'), (0, 'C5'), (0, 'N6'), (0, 'N1')),),
+    '1MAN': (((0, 'C6'), (0, 'C5'), (0, 'N6'), (0, 'N1')),),
+    '6AH': (((0, 'C13'), (0, 'C12'), (0, 'ODA'), (0, 'ODB')),),
+    'GENO': (((0, 'N2'), (0, 'H21'), (0, 'H22'), (0, 'C2')),),
+    'BUGN': (((0, 'C17'), (0, 'C15'), (0, 'O17'), (0, 'O18')),),
+    'PTSR': (((0, 'PX'), (0, 'O1X'), (0, 'S2X'), (0, "O3'")),),
+    'PTSS': (((0, 'PX'), (0, 'S1X'), (0, 'O2X'), (0, "O3'")),),
+    'PTSD': (((0, 'PX'), (0, 'S1X'), (0, 'S2X'), (0, "O3'")),),
+    'P6EN': (((0, 'C'), (0, 'OT2'), (0, 'NT'), (0, 'OT1')),),
+    '2ANAM': (((0, 'C22'), (0, 'CT22'), (0, 'N22'), (0, 'N2A')), ((0, 'N22'), (0, 'C22'), (0, 'C2'), (0, 'HN22'))),
+    '2BNAM': (((0, 'C22'), (0, 'CT22'), (0, 'N22'), (0, 'N2A')), ((0, 'N22'), (0, 'C22'), (0, 'C2'), (0, 'HN22'))),
+    '3ANAM': (((0, 'C33'), (0, 'CT33'), (0, 'N33'), (0, 'N3A')), ((0, 'N33'), (0, 'C33'), (0, 'C3'), (0, 'HN33'))),
+    '3BNAM': (((0, 'C33'), (0, 'CT33'), (0, 'N33'), (0, 'N3A')), ((0, 'N33'), (0, 'C33'), (0, 'C3'), (0, 'HN33'))),
+    '5BNAM2': (((0, 'C55'), (0, 'CT55'), (0, 'N55'), (0, 'N5A')), ((0, 'N55'), (0, 'C55'), (0, 'C5'), (0, 'HN55'))),
+    '1ANAC': (((0, 'C11'), (0, 'CT11'), (0, 'N11'), (0, 'O11')), ((0, 'N11'), (0, 'C11'), (0, 'C1'), (0, 'HN11'))),
+    '1BNAC': (((0, 'C11'), (0, 'CT11'), (0, 'N11'), (0, 'O11')), ((0, 'N11'), (0, 'C11'), (0, 'C1'), (0, 'HN11'))),
+    '2ANAC': (((0, 'C22'), (0, 'CT22'), (0, 'N22'), (0, 'O22')), ((0, 'N22'), (0, 'C22'), (0, 'C2'), (0, 'HN22'))),
+    '2BNAC': (((0, 'C22'), (0, 'CT22'), (0, 'N22'), (0, 'O22')), ((0, 'N22'), (0, 'C22'), (0, 'C2'), (0, 'HN22'))),
+    '3ANAC': (((0, 'C33'), (0, 'CT33'), (0, 'N33'), (0, 'O33')), ((0, 'N33'), (0, 'C33'), (0, 'C3'), (0, 'HN33'))),
+    '3BNAC': (((0, 'C33'), (0, 'CT33'), (0, 'N33'), (0, 'O33')), ((0, 'N33'), (0, 'C33'), (0, 'C3'), (0, 'HN33'))),
+    '4ANAC': (((0, 'C44'), (0, 'CT44'), (0, 'N44'), (0, 'O44')), ((0, 'N44'), (0, 'C44'), (0, 'C4'), (0, 'HN44'))),
+    '4BNAC': (((0, 'C44'), (0, 'CT44'), (0, 'N44'), (0, 'O44')), ((0, 'N44'), (0, 'C44'), (0, 'C4'), (0, 'HN44'))),
+    '9TNAC': (((0, 'CN'), (0, 'CT9'), (0, 'N9'), (0, 'ON')), ((0, 'N9'), (0, 'CN'), (0, 'C9'), (0, 'HN9'))),
+    '2BNFO': (((0, 'C22'), (0, 'H22'), (0, 'N22'), (0, 'O22')), ((0, 'N22'), (0, 'C22'), (0, 'C2'), (0, 'HN22'))),
+    '3ANFO': (((0, 'C33'), (0, 'H33'), (0, 'N33'), (0, 'O33')), ((0, 'N33'), (0, 'C33'), (0, 'C3'), (0, 'HN33'))),
+    '3BNFO': (((0, 'C33'), (0, 'H33'), (0, 'N33'), (0, 'O33')), ((0, 'N33'), (0, 'C33'), (0, 'C3'), (0, 'HN33'))),
+    '7BNFO': (((0, 'C77'), (0, 'H77'), (0, 'N77'), (0, 'O77')), ((0, 'N77'), (0, 'C77'), (0, 'C7'), (0, 'HN77'))),
+    '2ANSB': (((0, 'C22'), (0, 'CT22'), (0, 'N22'), (0, 'O22')), ((0, 'N22'), (0, 'C22'), (0, 'C2'), (0, 'HN22'))),
+    '2BNSB': (((0, 'C22'), (0, 'CT22'), (0, 'N22'), (0, 'O22')), ((0, 'N22'), (0, 'C22'), (0, 'C2'), (0, 'HN22'))),
+    '3BNRB': (((0, 'C33'), (0, 'CT33'), (0, 'N33'), (0, 'O33')), ((0, 'N33'), (0, 'C33'), (0, 'C3'), (0, 'HN33'))),
+    '5BNRB2': (((0, 'C55'), (0, 'CT55'), (0, 'N55'), (0, 'O55')), ((0, 'N55'), (0, 'C55'), (0, 'C5'), (0, 'HN55'))),
+    '5ANRB2': (((0, 'C55'), (0, 'CT55'), (0, 'N55'), (0, 'O55')), ((0, 'N55'), (0, 'C55'), (0, 'C5'), (0, 'HN55'))),
+    '7BNRB': (((0, 'C77'), (0, 'CT77'), (0, 'N77'), (0, 'O77')), ((0, 'N77'), (0, 'C77'), (0, 'C7'), (0, 'HN77'))),
+    '3BNSB': (((0, 'C33'), (0, 'CT33'), (0, 'N33'), (0, 'O33')), ((0, 'N33'), (0, 'C33'), (0, 'C3'), (0, 'HN33'))),
+    '4BNRB': (((0, 'C44'), (0, 'CT44'), (0, 'N44'), (0, 'O44')), ((0, 'N44'), (0, 'C44'), (0, 'C4'), (0, 'HN44'))),
+    '4ANRB': (((0, 'C44'), (0, 'CT44'), (0, 'N44'), (0, 'O44')), ((0, 'N44'), (0, 'C44'), (0, 'C4'), (0, 'HN44'))),
+    '4BNSB': (((0, 'C44'), (0, 'CT44'), (0, 'N44'), (0, 'O44')), ((0, 'N44'), (0, 'C44'), (0, 'C4'), (0, 'HN44'))),
+    '4BNASB': (((0, 'CN'), (0, 'CA'), (0, 'N4'), (0, 'ON')), ((0, 'N4'), (0, 'CN'), (0, 'C4'), (0, 'HN4')), ((0, 'C42'), (0, 'CT42'), (0, 'N42'), (0, 'O42'))),
+    '4BDASB': (((0, 'CN'), (0, 'CA'), (0, 'N4'), (0, 'ON')), ((0, 'N4'), (0, 'CN'), (0, 'C4'), (0, 'HN4')), ((0, 'C42'), (0, 'CT42'), (0, 'N42'), (0, 'O42'))),
+    '3BNANA': (((0, 'CLP3'), (0, 'CL3'), (0, 'NL3'), (0, 'OL3')), ((0, 'NL3'), (0, 'CLP3'), (0, 'CA3'), (0, 'HL3')), ((0, 'CRP3'), (0, 'CA3'), (0, 'NR3'), (0, 'OR3')), ((0, 'NR3'), (0, 'CRP3'), (0, 'C3'), (0, 'HR3'))),
+    '3ANANA': (((0, 'CLP3'), (0, 'CL3'), (0, 'NL3'), (0, 'OL3')), ((0, 'NL3'), (0, 'CLP3'), (0, 'CA3'), (0, 'HL3')), ((0, 'CRP3'), (0, 'CA3'), (0, 'NR3'), (0, 'OR3')), ((0, 'NR3'), (0, 'CRP3'), (0, 'C3'), (0, 'HR3'))),
+    '4BNANA': (((0, 'CLP4'), (0, 'CL4'), (0, 'NL4'), (0, 'OL4')), ((0, 'NL4'), (0, 'CLP4'), (0, 'CA4'), (0, 'HL4')), ((0, 'CRP4'), (0, 'CA4'), (0, 'NR4'), (0, 'OR4')), ((0, 'NR4'), (0, 'CRP4'), (0, 'C4'), (0, 'HR4'))),
+    '4ANANA': (((0, 'CLP4'), (0, 'CL4'), (0, 'NL4'), (0, 'OL4')), ((0, 'NL4'), (0, 'CLP4'), (0, 'CA4'), (0, 'HL4')), ((0, 'CRP4'), (0, 'CA4'), (0, 'NR4'), (0, 'OR4')), ((0, 'NR4'), (0, 'CRP4'), (0, 'C4'), (0, 'HR4'))),
+    '4BNSNA': (((0, 'CLP4'), (0, 'CL4'), (0, 'NL4'), (0, 'OL4')), ((0, 'NL4'), (0, 'CLP4'), (0, 'CA4'), (0, 'HL4')), ((0, 'CRP4'), (0, 'CA4'), (0, 'NR4'), (0, 'OR4')), ((0, 'NR4'), (0, 'CRP4'), (0, 'C4'), (0, 'HR4'))),
+    '3BNSNA': (((0, 'CLP3'), (0, 'CL3'), (0, 'NL3'), (0, 'OL3')), ((0, 'NL3'), (0, 'CLP3'), (0, 'CA3'), (0, 'HL3')), ((0, 'CRP3'), (0, 'CA3'), (0, 'NR3'), (0, 'OR3')), ((0, 'NR3'), (0, 'CRP3'), (0, 'C3'), (0, 'HR3'))),
+    '4ANTNA': (((0, 'CLP4'), (0, 'CL4'), (0, 'NL4'), (0, 'OL4')), ((0, 'NL4'), (0, 'CLP4'), (0, 'CA4'), (0, 'HL4')), ((0, 'CRP4'), (0, 'CA4'), (0, 'NR4'), (0, 'OR4')), ((0, 'NR4'), (0, 'CRP4'), (0, 'C4'), (0, 'HR4'))),
+    '4BNTNA': (((0, 'CLP4'), (0, 'CL4'), (0, 'NL4'), (0, 'OL4')), ((0, 'NL4'), (0, 'CLP4'), (0, 'CA4'), (0, 'HL4')), ((0, 'CRP4'), (0, 'CA4'), (0, 'NR4'), (0, 'OR4')), ((0, 'NR4'), (0, 'CRP4'), (0, 'C4'), (0, 'H4'))),
+    '4ANGNA': (((0, 'CLP4'), (0, 'CL4'), (0, 'NL4'), (0, 'OL4')), ((0, 'NL4'), (0, 'CLP4'), (0, 'CA4'), (0, 'HL4')), ((0, 'CRP4'), (0, 'CA4'), (0, 'NR4'), (0, 'OR4')), ((0, 'NR4'), (0, 'CRP4'), (0, 'C4'), (0, 'HR4'))),
+    '4BNGNA': (((0, 'CLP4'), (0, 'CL4'), (0, 'NL4'), (0, 'OL4')), ((0, 'NL4'), (0, 'CLP4'), (0, 'CA4'), (0, 'HL4')), ((0, 'CRP4'), (0, 'CA4'), (0, 'NR4'), (0, 'OR4')), ((0, 'NR4'), (0, 'CRP4'), (0, 'C4'), (0, 'HR4'))),
+    '6TNG2': (((0, 'CT6'), (0, 'CA6'), (0, 'OT62'), (0, 'OT61')),),
+    '6TNG': (((0, 'CT6'), (0, 'CA6'), (0, 'OT62'), (0, 'OT61')),),
+    '7TNG': (((0, 'CT7'), (0, 'CA7'), (0, 'OT72'), (0, 'OT71')),),
+    '2ANA': (((0, 'CRP2'), (0, 'CA2'), (0, 'NR2'), (0, 'OR2')), ((0, 'NR2'), (0, 'CRP2'), (0, 'C2'), (0, 'HR2'))),
+    '2BNA': (((0, 'CRP2'), (0, 'CA2'), (0, 'NR2'), (0, 'OR2')), ((0, 'NR2'), (0, 'CRP2'), (0, 'C2'), (0, 'HR2'))),
+    '6TCOO': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    '3BMDP': (((0, 'NX'), (0, 'CE3'), (0, 'CAX'), (0, 'HNX')), ((0, 'CX'), (0, 'CAX'), (0, 'NY'), (0, 'OX')), ((0, 'NY'), (0, 'CX'), (0, 'CAY'), (0, 'HNY')), ((0, 'CY'), (0, 'CGY'), (0, 'NT'), (0, 'OY')), ((0, 'CD'), (0, 'CA'), (0, 'OE2'), (0, 'OE1')), ((0, 'CY'), (0, 'NT'), (0, 'CAY'), (0, 'OY')), ((0, 'CY'), (0, 'CAY'), (0, 'NT'), (0, 'OY')), ((0, 'NT'), (0, 'C'), (0, 'HT21'), (0, 'HT2')), ((0, 'NT'), (0, 'C'), (0, 'HT2'), (0, 'HT21'))),
+    '6COOME': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    '1AGLYA': (((0, 'C7'), (0, 'C8'), (0, 'O7B'), (0, 'O7A')),),
+    '1BGLYA': (((0, 'C7'), (0, 'C8'), (0, 'O7B'), (0, 'O7A')),),
+    '1AOS': (((0, 'CP'), (0, 'CA1'), (0, 'OT2'), (0, 'OT1')),),
+    '1ANGF': (((0, 'C'), (0, 'CA'), (0, 'N1'), (0, 'O')), ((0, 'N1'), (0, 'C'), (0, 'C1'), (0, 'HN1'))),
+    '1BNGF': (((0, 'C'), (0, 'CA'), (0, 'N1'), (0, 'O')), ((0, 'N1'), (0, 'C'), (0, 'C1'), (0, 'HN1'))),
+    'LIPAN1': (((0, 'C11'), (0, 'C12'), (0, 'N'), (0, 'O11')), ((0, 'N'), (0, 'C11'), (0, 'C2'), (0, 'HN2'))),
+    'LIPAN2': (((0, 'C31'), (0, 'C32'), (0, 'N'), (0, 'O31')), ((0, 'N'), (0, 'C31'), (0, 'C2'), (0, 'HN2'))),
+    '4ANSDB': (((0, 'C44'), (0, 'CT44'), (0, 'N44'), (0, 'O44')), ((0, 'N44'), (0, 'C44'), (0, 'C4'), (0, 'HN44'))),
+    '4BNSDB': (((0, 'C44'), (0, 'CT44'), (0, 'N44'), (0, 'O44')), ((0, 'N44'), (0, 'C44'), (0, 'C4'), (0, 'HN44'))),
+    '4ANDHH': (((0, 'C44'), (0, 'CT44'), (0, 'N44'), (0, 'O44')), ((0, 'N44'), (0, 'C44'), (0, 'C4'), (0, 'HN44'))),
+    '4BNDHH': (((0, 'C44'), (0, 'CT44'), (0, 'N44'), (0, 'O44')), ((0, 'N44'), (0, 'C44'), (0, 'C4'), (0, 'HN44'))),
+    '4ANRHP': (((0, 'C44'), (0, 'CT44'), (0, 'N44'), (0, 'O44')), ((0, 'N44'), (0, 'C44'), (0, 'C4'), (0, 'HN44'))),
+    '4BNRHP': (((0, 'C44'), (0, 'CT44'), (0, 'N44'), (0, 'O44')), ((0, 'N44'), (0, 'C44'), (0, 'C4'), (0, 'HN44'))),
+    '4ANSHP': (((0, 'C44'), (0, 'CT44'), (0, 'N44'), (0, 'O44')), ((0, 'N44'), (0, 'C44'), (0, 'C4'), (0, 'HN44'))),
+    '4BNSHP': (((0, 'C44'), (0, 'CT44'), (0, 'N44'), (0, 'O44')), ((0, 'N44'), (0, 'C44'), (0, 'C4'), (0, 'HN44'))),
+    '3AALAF': (((0, 'CN'), (0, 'CA'), (0, 'N3'), (0, 'ON')), ((0, 'N3'), (0, 'CN'), (0, 'C3'), (0, 'HN3')), ((0, 'CF'), (0, 'HF1'), (0, 'NF'), (0, 'OF'))),
+    '3BALAF': (((0, 'CN'), (0, 'CA'), (0, 'N3'), (0, 'ON')), ((0, 'N3'), (0, 'CN'), (0, 'C3'), (0, 'HN3')), ((0, 'CF'), (0, 'HF1'), (0, 'NF'), (0, 'OF'))),
+    '3ANOPR': (((0, 'C'), (0, 'CA'), (0, 'N3'), (0, 'O')), ((0, 'CD'), (0, 'N'), (0, 'CG'), (0, 'OE'))),
+}
+delete_impropers = {
+    'AMGA': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    'GMGA': (((0, 'CG'), (0, 'OG2'), (0, 'OG1'), (0, 'CC3')),),
+    'DMGA': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')), ((0, 'CG'), (0, 'OG2'), (0, 'OG1'), (0, 'CC3'))),
+    'AMGT': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')), ((0, 'CG'), (0, 'OG2'), (0, 'OG1'), (0, 'CC3'))),
+    'ATGM': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')), ((0, 'CG'), (0, 'OG2'), (0, 'OG1'), (0, 'CC3'))),
+    'ABGA': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    'GBGA': (((0, 'CG'), (0, 'OG2'), (0, 'OG1'), (0, 'CC3')),),
+    'DBGA': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')), ((0, 'CG'), (0, 'OG2'), (0, 'OG1'), (0, 'CC3'))),
+    'ALME': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    'G4MPAB': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    'G4PAB': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    'G3PABR': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    'G3PABS': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    'BPAB': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    'BPAT': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '3MSB': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '2MRB': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '2APP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '3APP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '4APP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '2AFP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '3AFP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '4AFP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '4FBP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '3FBP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '2FBP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '3MRB': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '2MSB': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '3A2MPP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '4A2MPP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    '3XBP': (((0, 'CA'), (0, 'OA2'), (0, 'OA1'), (0, 'CC1')),),
+    'DFTO': (((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'C5M')), ((0, 'C4'), (0, 'C3'), (0, 'C5'), (0, 'F4')), ((0, 'C2'), (0, 'C1'), (0, 'C3'), (0, 'F2'))),
+    'ENOU': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'O4')),),
+    'UENO': (((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'O4')),),
+    '5UHG': (((0, 'C10'), (0, 'O11'), (0, 'O12'), (0, 'C9')),),
+    '5UHA': (((0, 'C13'), (0, 'O30'), (0, 'O31'), (0, 'C12')),),
+    'CYTP': (((0, 'N4'), (0, 'C4'), (0, 'H41'), (0, 'H42')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'N4'))),
+    '3MCN': (((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N4')),),
+    'ADEP': (((0, 'N6'), (0, 'C6'), (0, 'H61'), (0, 'H62')), ((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'N6'))),
+    'ADEI': (((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'N6')),),
+    '1MAN': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'N6')),),
+    '6AH': (((0, 'C13'), (0, 'ODB'), (0, 'ODA'), (0, 'C12')),),
+    'GENO': (((0, 'C6'), (0, 'N1'), (0, 'C5'), (0, 'O6')), ((0, 'N2'), (0, 'H21'), (0, 'C2'), (0, 'H22'))),
+    '7MGE': (((0, 'C6'), (0, 'C5'), (0, 'N1'), (0, 'O6')),),
+    'BUGN': (((0, 'C17'), (0, 'O17'), (0, 'O18'), (0, 'C15')),),
+}
+
+residue_order = {
+    'ALA': 0,
+    'ARG': 1,
+    'ASN': 2,
+    'ASP': 3,
+    'CYS': 4,
+    'GLN': 5,
+    'GLU': 6,
+    'GLY': 7,
+    'HSD': 8,
+    'HSE': 9,
+    'HSP': 10,
+    'ILE': 11,
+    'LEU': 12,
+    'LYS': 13,
+    'MET': 14,
+    'PHE': 15,
+    'PRO': 16,
+    'SER': 17,
+    'THR': 18,
+    'TRP': 19,
+    'TYR': 20,
+    'VAL': 21,
+    'ALAD': 22,
+    'CYM': 23,
+    'GUA': 24,
+    'ADE': 25,
+    'CYT': 26,
+    'THY': 27,
+    'URA': 28,
+    'AGLCA': 29,
+    'BGLCA': 30,
+    'BGLCA0': 31,
+    'AIDOA': 32,
+    'BIDOA': 33,
+    'AGLCNA': 34,
+    'BGLCNA': 35,
+    'BGLCN0': 36,
+    'AGALNA': 37,
+    'BGALNA': 38,
+    'ANE5AC': 39,
+    'BNE5AC': 40,
+    'ALLOSE': 41,
+    'PSICOS': 42,
+    'LPPC': 43,
+    'DLPC': 44,
+    'DLPE': 45,
+    'DLPS': 46,
+    'DLPA': 47,
+    'DLPG': 48,
+    'DMPC': 49,
+    'DMPE': 50,
+    'DMPS': 51,
+    'DMPA': 52,
+    'DMPG': 53,
+    'DPPC': 54,
+    'DPPE': 55,
+    'DPPS': 56,
+    'DPPA': 57,
+    'DPPG': 58,
+    'DSPC': 59,
+    'DSPE': 60,
+    'DSPS': 61,
+    'DSPA': 62,
+    'DSPG': 63,
+    'DOPC': 64,
+    'DOPE': 65,
+    'DOPS': 66,
+    'DOPA': 67,
+    'DOPG': 68,
+    'POPC': 69,
+    'POPE': 70,
+    'POPS': 71,
+    'POPA': 72,
+    'POPG': 73,
+    'SAPC': 74,
+    'SDPC': 75,
+    'SOPC': 76,
+    'DAPC': 77,
+    'ACET': 78,
+    'PROA': 79,
+    'GUAN': 80,
+    'MGUA': 81,
+    'GLYN': 82,
+    'ACEH': 83,
+    'FORM': 84,
+    'ACEM': 85,
+    'PRAM': 86,
+    'NMA': 87,
+    'AANM': 88,
+    'APNH': 89,
+    'PDIP': 90,
+    'PNH2': 91,
+    'CO3': 92,
+    'AALD': 93,
+    'PALD': 94,
+    'CALD': 95,
+    'BALD': 96,
+    '4AP2': 97,
+    '3APY': 98,
+    '34AP': 99,
+    '3CPY': 100,
+    '3FLP': 101,
+    '3ALP': 102,
+    '3HOP': 103,
+    '3MEP': 104,
+    '3ETP': 105,
+    '3BPY': 106,
+    '3CYP': 107,
+    '3ACP': 108,
+    '3NAP': 109,
+    '3CAP': 110,
+    '3PHP': 111,
+    '3BNP': 112,
+    'MAS': 113,
+    'ETAC': 114,
+    'MPRO': 115,
+    'ACHO': 116,
+    'GLYC': 117,
+    'AAPM': 118,
+    'MBUT': 119,
+    'CSAD': 120,
+    'CSGU': 121,
+    'CSTH': 122,
+    'CSCY': 123,
+    'CNAD': 124,
+    'CNGU': 125,
+    'CNTH': 126,
+    'CNT1': 127,
+    'CNT2': 128,
+    'CNT3': 129,
+    'CNCY': 130,
+    'THFI': 131,
+    'THMI': 132,
+    'TADE': 133,
+    'TCYT': 134,
+    'TGUA': 135,
+    'TTHY': 136,
+    'TURA': 137,
+    'THAO': 138,
+    'NUSA': 139,
+    'NUSG': 140,
+    'NUSC': 141,
+    'NUST': 142,
+    'NUSU': 143,
+    'RNUS': 144,
+    'RNUA': 145,
+    'RNUG': 146,
+    'RNUC': 147,
+    'NUCL': 148,
+    'NADE': 149,
+    'NTHY': 150,
+    'NIC': 151,
+    'NICH': 152,
+    'AMP': 153,
+    'ADP': 154,
+    'ATP': 155,
+    'NAD': 156,
+    'NADH': 157,
+    'NADP': 158,
+    'NDPH': 159,
+    'MAM1': 160,
+    'SAH': 161,
+    'BF6': 162,
+    'BF7': 163,
+    'BCA': 164,
+    'C36': 165,
+    'C37': 166,
+    'C3C': 167,
+    'PRAL': 168,
+    'UREA': 169,
+    'MGU1': 170,
+    'MGU2': 171,
+    'HDZ1': 172,
+    'HDZ2': 173,
+    'CA': 174,
+    'DCA': 175,
+    'LCA': 176,
+    'CDCA': 177,
+    'UDCA': 178,
+    'GA': 179,
+    'BAB1': 180,
+    'FBIB': 181,
+    '2PDO': 182,
+    'ACO': 183,
+    'IPAA': 184,
+    'AMOP': 185,
+    '2MPA': 186,
+    '2AMP': 187,
+    '3AMP': 188,
+    '2AMF': 189,
+    'GABD': 190,
+    'AMOL': 191,
+    '9MAD': 192,
+    '1MTH': 193,
+    'FORA': 194,
+    'BTON': 195,
+    'CHON': 196,
+    'DMTT': 197,
+    'DMCB': 198,
+    'DECB': 199,
+    'FORH': 200,
+    'DMA': 201,
+    'DMF': 202,
+    'MRDN': 203,
+    'MEOI': 204,
+    'OIRD': 205,
+    'BAB2': 206,
+    'DMCA': 207,
+    'DECA': 208,
+    'URAC': 209,
+    '2PYO': 210,
+    'HDZ1B': 211,
+    'PHMK': 212,
+    'PHEK': 213,
+    'BEON': 214,
+    'AMDN': 215,
+    'BAMI': 216,
+    'PNTM': 217,
+    'MHYO': 218,
+    'OIHY': 219,
+    'MOET': 220,
+    'MOBU': 221,
+    'MTDO': 222,
+    'AMET': 223,
+    'NIME': 224,
+    'NIPR': 225,
+    'AZDO': 226,
+    'ZOIC': 227,
+    'MBOA': 228,
+    'YTHY': 229,
+    'RIN': 230,
+    'YTS2': 231,
+    'YT4S': 232,
+    'YT2S': 233,
+    'TC243C': 234,
+    '4PYO': 235,
+    '1PH4PO': 236,
+    '21QU': 237,
+    '1PH2PO': 238,
+    '3PHURA': 239,
+    'URA2S': 240,
+    '3PH2SR': 241,
+    'URA4S': 242,
+    '3PH4SR': 243,
+    'URA24S': 244,
+    '3PH24S': 245,
+    '43HPY': 246,
+    '43PPY': 247,
+    '43HSPY': 248,
+    '43HSPP': 249,
+    '4O2SM': 250,
+    'NZAD': 251,
+    'NACT': 252,
+    'CO31': 253,
+    'GBL': 254,
+    'B2FO': 255,
+    'A2FO': 256,
+    'MT2A': 257,
+    'DH3T': 258,
+    'EEPI': 259,
+    'PYO2B': 260,
+    'PYO3B': 261,
+    'PYO2F': 262,
+    'PYO3F': 263,
+    'BTMC': 264,
+    'BM6A': 265,
+    'CBHH': 266,
+    'WEI1': 267,
+    'WEI2': 268,
+    'MSCH': 269,
+    'WEI3': 270,
+    'INCA': 271,
+    'TICA': 272,
+    'GTPG': 273,
+    'GTGN': 274,
+    'GTSS': 275,
+    'GTNS': 276,
+    '2OXT': 277,
+    '3OXT': 278,
+    'PRF': 279,
+    'B2SU': 280,
+    'B4SU': 281,
+    'B52U': 282,
+    'BH2U': 283,
+    'BMDU': 284,
+    'B5HU': 285,
+    'BMOU': 286,
+    'B3MU': 287,
+    'BCYU': 288,
+    'BPSU': 289,
+    'B1MP': 290,
+    'B3MP': 291,
+    'BSAU': 292,
+    'B5AU': 293,
+    'BU8U': 294,
+    'BSEU': 295,
+    'B5DU': 296,
+    'BSCU': 297,
+    'BIAU': 298,
+    'BISU': 299,
+    'B5CU': 300,
+    'BOCU': 301,
+    'B70U': 302,
+    'BBCU': 303,
+    'BHCU': 304,
+    'BCMU': 305,
+    'BOAU': 306,
+    'BOEU': 307,
+    'B3AU': 308,
+    'B13P': 309,
+    'B5TU': 310,
+    'BSTU': 311,
+    'BGAU': 312,
+    'BGCU': 313,
+    'B2SC': 314,
+    'B5MC': 315,
+    'BHMC': 316,
+    'B5FC': 317,
+    'B4MC': 318,
+    'B4AC': 319,
+    'B3MC': 320,
+    'B1PC': 321,
+    'B3PC': 322,
+    'B6MA': 323,
+    'B2MA': 324,
+    'B8MA': 325,
+    'BINO': 326,
+    'B1MI': 327,
+    'BSMA': 328,
+    'B6AA': 329,
+    'B1MA': 330,
+    'B6IA': 331,
+    'BHIA': 332,
+    'BMIA': 333,
+    'BSIA': 334,
+    'BHNA': 335,
+    'B26A': 336,
+    'B66A': 337,
+    'BT6A': 338,
+    'B12A': 339,
+    'B6GA': 340,
+    'B1MG': 341,
+    'B2MG': 342,
+    'B7MG': 343,
+    'B27G': 344,
+    'BDCG': 345,
+    'BRCG': 346,
+    'BDAG': 347,
+    'BQUG': 348,
+    'BEQG': 349,
+    'BDWG': 350,
+    'BIMG': 351,
+    'BIWG': 352,
+    'BMWG': 353,
+    'BYYG': 354,
+    'BHWG': 355,
+    'BPBG': 356,
+    'BBUG': 357,
+    '7MIP': 358,
+    'M6PA': 359,
+    'MOAC': 360,
+    '5FOP': 361,
+    'PESU': 362,
+    'CMBZ': 363,
+    'PRNC': 364,
+    'BZHA': 365,
+    'MOAT': 366,
+    'MOAE': 367,
+    'MPYU': 368,
+    'HPAT': 369,
+    'BZAC': 370,
+    '3PRU': 371,
+    'PMMU': 372,
+    'BZAA': 373,
+    '12MU': 374,
+    'HPME': 375,
+    'OEBZ': 376,
+    'ATBZ': 377,
+    'PYMU': 378,
+    'ACBZ': 379,
+    'NMGN': 380,
+    'NMCY': 381,
+    'MMMU': 382,
+    'NMGI': 383,
+    'MEBZ': 384,
+    'AMBA': 385,
+    'NCYP': 386,
+    'PNCP': 387,
+    'BK2C': 388,
+    'BR2C': 389,
+    'BM2G': 390,
+    'BN2G': 391,
+    'FLMO': 392,
+    'FLMR': 393,
+    'FLVO': 394,
+    'FLVR': 395,
+    'RFVO': 396,
+    'RFVR': 397,
+    'FMNO': 398,
+    'FMNR': 399,
+    'FAD': 400,
+    'FADR': 401,
+    'ABMB': 402,
+    'ABEB': 403,
+    'ABBM': 404,
+    'ABNB': 405,
+    'ABSB': 406,
+    'ASBB': 407,
+    'SM002': 408,
+    'SM005': 409,
+    'SM011': 410,
+    'SM013': 411,
+    'SM016': 412,
+    'SM018': 413,
+    'SM019': 414,
+    'SM021': 415,
+    'SM022': 416,
+    'SM025': 417,
+    'SM027': 418,
+    'SM030': 419,
+    'SM031': 420,
+    'SM038': 421,
+    'SM040': 422,
+    'SM041': 423,
+    'SM043': 424,
+    'SM044': 425,
+    'SM045': 426,
+    'SM046': 427,
+    'SM047': 428,
+    'SM049': 429,
+    'SM050': 430,
+    'SM051': 431,
+    'SM057': 432,
+    'SM058': 433,
+    'SM060': 434,
+    'SM061': 435,
+    'SM064': 436,
+    'SM068': 437,
+    'SM072': 438,
+    'SM075': 439,
+    'SM077': 440,
+    'SM084': 441,
+    'SM085': 442,
+    'SM086': 443,
+    'SM087': 444,
+    'SM088': 445,
+    'SM092': 446,
+    'SM098': 447,
+    'SM099': 448,
+    'SM100': 449,
+    'SM101': 450,
+    'SM102': 451,
+    'SM103': 452,
+    'SM106': 453,
+    'SM108': 454,
+    'SM109': 455,
+    'SM110': 456,
+    'SM111': 457,
+    'SM116': 458,
+    'SM117': 459,
+    'SM118': 460,
+    'SM127': 461,
+    'SM128': 462,
+    'SM132': 463,
+    'SM134': 464,
+    'SM135': 465,
+    'SM137': 466,
+    'SM143': 467,
+    'SM144': 468,
+    'SM169': 469,
+    'SM172': 470,
+    'SM173': 471,
+    'SM174': 472,
+    'SM176': 473,
+    'SM179': 474,
+    'SM180': 475,
+    'SM181': 476,
+    'SM185': 477,
+    'SM187': 478,
+    'SM189': 479,
+    'SM194': 480,
+    'SM199': 481,
+    'SM213': 482,
+    'SM214': 483,
+    'SM215': 484,
+    'SM216': 485,
+    'SM218': 486,
+    'SM221': 487,
+    'SM224': 488,
+    'SM227': 489,
+    'SM233': 490,
+    'SM234': 491,
+    'SM237': 492,
+    'SM238': 493,
+    'SM239': 494,
+    'SM240': 495,
+    'SM241': 496,
+    'SM242': 497,
+    'MGU3': 498,
+    'PGUN': 499,
+    'MGUN': 500,
+    'ALDD': 501,
+    'DALA': 502,
+    'DARG': 503,
+    'DASN': 504,
+    'DASP': 505,
+    'DCYS': 506,
+    'DGLN': 507,
+    'DGLU': 508,
+    'DGLY': 509,
+    'DHSD': 510,
+    'DHSE': 511,
+    'DHSP': 512,
+    'DILE': 513,
+    'DLEU': 514,
+    'DLYS': 515,
+    'DMET': 516,
+    'DPHE': 517,
+    'DPRO': 518,
+    'DSER': 519,
+    'DTHR': 520,
+    'DTRP': 521,
+    'DTYR': 522,
+    'DVAL': 523,
+    'LYR': 524,
+    'HEME': 525,
+    'LFN': 526,
+    'LFNR': 527,
+    'RBF': 528,
+    'RBFR': 529,
+    'FMN': 530,
+    'FOL': 531,
+    'FOLN1': 532,
+    'FOLDPR': 533,
+    'PTM6N3': 534,
+    'PTM6N1': 535,
+    'PTRN1': 536,
+    'PE0': 537,
+    'DPRPTR': 538,
+    'THG': 539,
+    'THGN1': 540,
+    'DHF': 541,
+    'DHFN1': 542,
+    'TPT358': 543,
+    'TPT158': 544,
+    'DPTN38': 545,
+    'DPTN18': 546,
+    'H4B': 547,
+    'H4BN1': 548,
+    'COB': 549,
+    'F430': 550,
+    'F43T': 551,
+    'F43A': 552,
+    'ALY': 553,
+    'DORN': 554,
+    'NLE': 555,
+    'AIBD': 556,
+    'AIB': 557,
+    'ASPM': 558,
+    'LEM': 559,
+    'LYM': 560,
+    'NMGLYD': 561,
+    'MGY': 562,
+    'HYP': 563,
+    'HIC': 564,
+    'HICP': 565,
+    'NAPH': 566,
+    '143': 567,
+    '0TD': 568,
+    '2CO': 569,
+    '4HH': 570,
+    '5CS': 571,
+    '6V1': 572,
+    'AGT': 573,
+    'ALS': 574,
+    'APK': 575,
+    'ASB': 576,
+    'BXT': 577,
+    'CGU': 578,
+    'CGV': 579,
+    'CME': 580,
+    'CML': 581,
+    'CSO': 582,
+    'CSS': 583,
+    'CSU': 584,
+    'CSX': 585,
+    'CYD': 586,
+    'CYF': 587,
+    'CYG': 588,
+    'CYQP': 589,
+    'DBZ': 590,
+    'DDE': 591,
+    'FHO': 592,
+    'FZN': 593,
+    'HIP': 594,
+    'HIX': 595,
+    'HTI': 596,
+    'IAM': 597,
+    'IT1': 598,
+    'IT1P': 599,
+    'JJJ': 600,
+    'KCR': 601,
+    'KCX': 602,
+    'KPI': 603,
+    'LA2': 604,
+    'LLP': 605,
+    'LLPP': 606,
+    'M0H': 607,
+    'MCL': 608,
+    'MCS': 609,
+    'MHS': 610,
+    'MLZ': 611,
+    'NEP': 612,
+    'PRV': 613,
+    'QCS': 614,
+    'QPA': 615,
+    'R1A': 616,
+    'SDP': 617,
+    'SEB': 618,
+    'SEN': 619,
+    'SGB': 620,
+    'SNC': 621,
+    'SUN': 622,
+    'SVX': 623,
+    'SVY': 624,
+    'TOX': 625,
+    'TPQ': 626,
+    'TQQ': 627,
+    'TRQ': 628,
+    'TRW': 629,
+    'TS9': 630,
+    'TYS': 631,
+    'XCN': 632,
+    '0AF': 633,
+    '26P': 634,
+    '2FM': 635,
+    '2HF': 636,
+    '2HFD': 637,
+    '2HFE': 638,
+    '2NP': 639,
+    '32T': 640,
+    '3GL': 641,
+    '4FW': 642,
+    '4HT': 643,
+    '4IN': 644,
+    '6CL': 645,
+    'ACZ': 646,
+    'AGM': 647,
+    'AHB': 648,
+    'ARO': 649,
+    'AZDA': 650,
+    'DAZDA': 651,
+    'BB8': 652,
+    'BCS': 653,
+    'BHD': 654,
+    'BTH3': 655,
+    'DBTH3': 656,
+    'CAN': 657,
+    'CCS': 658,
+    'CIR': 659,
+    'CSA': 660,
+    'DDZ': 661,
+    'ESC': 662,
+    'F2F': 663,
+    'FGA4': 664,
+    'DFGA4': 665,
+    'FPH2': 666,
+    'DFPH2': 667,
+    'FT6': 668,
+    'FTR': 669,
+    'FUA2': 670,
+    'DFUA2': 671,
+    'FVAL': 672,
+    'DFVAL': 673,
+    'GDPR': 674,
+    'DGDPR': 675,
+    'GGB': 676,
+    'GGBP': 677,
+    'GHG': 678,
+    'HGA': 679,
+    'HOX': 680,
+    'HTR': 681,
+    'IGL': 682,
+    'KYN': 683,
+    'LE1': 684,
+    'LED': 685,
+    'LEF': 686,
+    'LME': 687,
+    'LVN': 688,
+    'M2S': 689,
+    'ME0': 690,
+    'NIY': 691,
+    'OBF': 692,
+    'OCY': 693,
+    'OMX': 694,
+    'PBF': 695,
+    'PF5': 696,
+    'PYR2': 697,
+    'DPYR2': 698,
+    'PYZ1': 699,
+    'DPYZ1': 700,
+    'QU32': 701,
+    'DQU32': 702,
+    'QX32': 703,
+    'DQX32': 704,
+    'STYA': 705,
+    'DSTYA': 706,
+    'TEZA': 707,
+    'DTEZA': 708,
+    'TFG2': 709,
+    'DTFG2': 710,
+    'TFG3': 711,
+    'DTFG3': 712,
+    'TFG4': 713,
+    'DTFG4': 714,
+    'TFLE': 715,
+    'DTFLE': 716,
+    'TFP2': 717,
+    'DTFP2': 718,
+    'TFP3': 719,
+    'DTFP3': 720,
+    'TFP4': 721,
+    'DTFP4': 722,
+    'THG2': 723,
+    'DTHG2': 724,
+    'THG3': 725,
+    'DTHG3': 726,
+    'THIC': 727,
+    'DTHIC': 728,
+    'TIH': 729,
+    'TRO': 730,
+    'TTQ': 731,
+    'TY2': 732,
+    'TYQ': 733,
+    'TZA4': 734,
+    'DTZA4': 735,
+    'YCM': 736,
+    'YOF': 737,
+    '004': 738,
+    '0A1': 739,
+    '0BN': 740,
+    '2AG': 741,
+    '2AS': 742,
+    '3CF': 743,
+    '3FG': 744,
+    '4CF': 745,
+    '4CY': 746,
+    '4HMP': 747,
+    'D4HMP': 748,
+    '4PH': 749,
+    'AA4': 750,
+    'ABA': 751,
+    'AHP': 752,
+    'ALC': 753,
+    'ALN': 754,
+    'ALO': 755,
+    'ANTH': 756,
+    'DANTH': 757,
+    'APD': 758,
+    'APM': 759,
+    'AS2': 760,
+    'BIF': 761,
+    'BUG': 762,
+    'CHG': 763,
+    'CNP2': 764,
+    'DCNP2': 765,
+    'CPA3': 766,
+    'DCPA3': 767,
+    'D4P': 768,
+    'DAB': 769,
+    'DAH': 770,
+    'DIAL': 771,
+    'DDILE': 772,
+    'DIPH': 773,
+    'DDIPH': 774,
+    'DMK': 775,
+    'DMP3': 776,
+    'DDMP3': 777,
+    'DPP': 778,
+    'FPG2': 779,
+    'DFPG2': 780,
+    'FPG3': 781,
+    'DFPG3': 782,
+    'FPG4': 783,
+    'DFPG4': 784,
+    'FPH3': 785,
+    'DFPH3': 786,
+    'GBUT': 787,
+    'DGBUT': 788,
+    'GME': 789,
+    'HCS': 790,
+    'HHK': 791,
+    'HIL4': 792,
+    'DHIL4': 793,
+    'HL2': 794,
+    'HLEU': 795,
+    'DHLEU': 796,
+    'HLU': 797,
+    'HPE': 798,
+    'HQA': 799,
+    'HRG': 800,
+    'HRP': 801,
+    'HSER': 802,
+    'DHSER': 803,
+    'HVA': 804,
+    'I2M': 805,
+    'IIL': 806,
+    'ILX': 807,
+    'LDO': 808,
+    'LMQ': 809,
+    'LVG': 810,
+    'MEG': 811,
+    'MEN': 812,
+    'MEQ': 813,
+    'MHO': 814,
+    'MOT5': 815,
+    'DMOT5': 816,
+    'MP34': 817,
+    'DMP34': 818,
+    'MPH2': 819,
+    'DMPH2': 820,
+    'MTR5': 821,
+    'DMTR5': 822,
+    'MTR6': 823,
+    'DMTR6': 824,
+    'MTY': 825,
+    'NAL': 826,
+    'NAO1': 827,
+    'DNAO1': 828,
+    'NAO2': 829,
+    'DNAO2': 830,
+    'NVA': 831,
+    'OAS': 832,
+    'OLT': 833,
+    'OMT': 834,
+    'ONL': 835,
+    'ORN': 836,
+    'OTYR': 837,
+    'DOTYR': 838,
+    'PFF': 839,
+    'PPN': 840,
+    'PYR3': 841,
+    'DPYR3': 842,
+    'PYR4': 843,
+    'DPYR4': 844,
+    'QU33': 845,
+    'DQU33': 846,
+    'QU34': 847,
+    'DQU34': 848,
+    'QU35': 849,
+    'DQU35': 850,
+    'QU36': 851,
+    'DQU36': 852,
+    'SLZ': 853,
+    'SME': 854,
+    'SYM': 855,
+    'TBP4': 856,
+    'DTBP4': 857,
+    'TH6': 858,
+    'THA3': 859,
+    'DTHA3': 860,
+    'TRX': 861,
+    'UN1': 862,
+    'VAH': 863,
+    'WFP': 864,
+    '2GX': 865,
+    '2MR': 866,
+    '5CT': 867,
+    '9R1': 868,
+    'ASL': 869,
+    'AZH': 870,
+    'CGUP': 871,
+    'CYQ': 872,
+    'DA2': 873,
+    'DBB': 874,
+    'DDEP': 875,
+    'DNP': 876,
+    'GPL': 877,
+    'IAS': 878,
+    'KHB': 879,
+    'LYX': 880,
+    'LYZ': 881,
+    'M3L': 882,
+    'MHSP': 883,
+    'MIR': 884,
+    'MLY': 885,
+    'NMM': 886,
+    'OCS': 887,
+    'OSE': 888,
+    'PHD': 889,
+    'PHDP': 890,
+    'PM3': 891,
+    'PR3': 892,
+    'PRK': 893,
+    'SBG': 894,
+    'SCH': 895,
+    'SCS': 896,
+    'SMC': 897,
+    'SVV': 898,
+    'TPQP': 899,
+    '4FB': 900,
+    '8LJ': 901,
+    'AYA': 902,
+    'B2H': 903,
+    'B3A': 904,
+    'B3E': 905,
+    'B3K': 906,
+    'B3S': 907,
+    'B3X': 908,
+    'B3Y': 909,
+    'CH6': 910,
+    'CR2': 911,
+    'CR8D': 912,
+    'CRF': 913,
+    'CRO': 914,
+    'CRQ': 915,
+    'CXM': 916,
+    'DYA': 917,
+    'DYG': 918,
+    'FGL': 919,
+    'FLA': 920,
+    'FME': 921,
+    'FP9': 922,
+    'GL3': 923,
+    'GYS': 924,
+    'HMR': 925,
+    'HT7': 926,
+    'HZP': 927,
+    'I4G': 928,
+    'MAA': 929,
+    'MDO': 930,
+    'MP8': 931,
+    'NRQ': 932,
+    'PIA': 933,
+    'PR4': 934,
+    'PRS': 935,
+    'PXU': 936,
+    'SUI': 937,
+    'SWG': 938,
+    'XYG': 939,
+    'SM014': 940,
+    'SM023': 941,
+    'SM032': 942,
+    'SM035': 943,
+    'SM056': 944,
+    'SM070': 945,
+    'SM071': 946,
+    'SM076': 947,
+    'SM078': 948,
+    'SM095': 949,
+    'SM114': 950,
+    'SM115': 951,
+    'SM119': 952,
+    'SM120': 953,
+    'SM136': 954,
+    'SM138': 955,
+    'SM140': 956,
+    'SM154': 957,
+    'SM155': 958,
+    'SM190': 959,
+    'SM191': 960,
+    'SM192': 961,
+    'SM195': 962,
+    'SM206': 963,
+    'SM209': 964,
+    'SM210': 965,
+    'SM222': 966,
+    'SM223': 967,
+    'SM226': 968,
+    'SM228': 969,
+    'SM229': 970,
+    'SM230': 971,
+    'SM231': 972,
+    'SM232': 973,
+    'SM235': 974,
+    'SM236': 975,
+    'PYRE': 976,
+    '3AP2': 977,
+    'PTR': 978,
+    'SEP': 979,
+    'TPO': 980,
+    'SAM': 981,
+    'CYPR': 982,
+    'CYTH': 983,
+    'N4EM': 984,
+    'XPN': 985,
+    'YPN': 986,
+    'GPN': 987,
+    'CPN': 988,
+    'TPN': 989,
+    'UPN': 990,
+    'APN': 991,
+    'E1XM': 992,
+    'E1XE': 993,
+    'E1X': 994,
+    'OMU': 995,
+    '2SU': 996,
+    'MSU': 997,
+    '4SU': 998,
+    '52U': 999,
+    '5MU': 1000,
+    '2MU': 1001,
+    'H2U': 1002,
+    'MDU': 1003,
+    '5HU': 1004,
+    'MOU': 1005,
+    '3MU': 1006,
+    'M3U': 1007,
+    'CYU': 1008,
+    'PSU': 1009,
+    'OMP': 1010,
+    '1MP': 1011,
+    '3MP': 1012,
+    'SAU': 1013,
+    '5AU': 1014,
+    'U8U': 1015,
+    'SEU': 1016,
+    '5DU': 1017,
+    'MAU': 1018,
+    'SCU': 1019,
+    'IAU': 1020,
+    'MIU': 1021,
+    'ISU': 1022,
+    '5CU': 1023,
+    'OCU': 1024,
+    'MEU': 1025,
+    '70U': 1026,
+    'BCU': 1027,
+    'MCU': 1028,
+    'HCU': 1029,
+    'CMU': 1030,
+    'OAU': 1031,
+    'OEU': 1032,
+    '3AU': 1033,
+    '13P': 1034,
+    '5TU': 1035,
+    'STU': 1036,
+    'GAU': 1037,
+    'GCU': 1038,
+    'OMC': 1039,
+    '2SC': 1040,
+    '5MC': 1041,
+    'MMC': 1042,
+    'HMC': 1043,
+    '5FC': 1044,
+    'MFC': 1045,
+    '4MC': 1046,
+    '4OC': 1047,
+    '4AC': 1048,
+    'MAC': 1049,
+    'TMC': 1050,
+    '3MC': 1051,
+    'K2C': 1052,
+    'R2C': 1053,
+    '1PC': 1054,
+    '3PC': 1055,
+    'OMA': 1056,
+    'RIA': 1057,
+    '6MA': 1058,
+    'MMA': 1059,
+    'M6A': 1060,
+    'MTA': 1061,
+    '2MA': 1062,
+    '8MA': 1063,
+    'INO': 1064,
+    'OMI': 1065,
+    '1MI': 1066,
+    'MMI': 1067,
+    'SMA': 1068,
+    '6AA': 1069,
+    '1MA': 1070,
+    'M2A': 1071,
+    '6IA': 1072,
+    'HIA': 1073,
+    'MIA': 1074,
+    'SIA': 1075,
+    'HNA': 1076,
+    '26A': 1077,
+    '66A': 1078,
+    'T6A': 1079,
+    '12A': 1080,
+    '6GA': 1081,
+    'OMG': 1082,
+    'RIG': 1083,
+    '1MG': 1084,
+    'M1G': 1085,
+    '2MG': 1086,
+    'MMG': 1087,
+    '7MG': 1088,
+    '27G': 1089,
+    'M7G': 1090,
+    'M2G': 1091,
+    'MTG': 1092,
+    'N2G': 1093,
+    'DCG': 1094,
+    'RCG': 1095,
+    'DAG': 1096,
+    'QUG': 1097,
+    'EQG': 1098,
+    'MQG': 1099,
+    'GQG': 1100,
+    'DWG': 1101,
+    'IMG': 1102,
+    'IWG': 1103,
+    'MWG': 1104,
+    'YYG': 1105,
+    'HWG': 1106,
+    'PBG': 1107,
+    'BMQG': 1108,
+    'BGQG': 1109,
+    'GMP': 1110,
+    'GDP': 1111,
+    'GTP': 1112,
+    'CMP': 1113,
+    'CDP': 1114,
+    'CTP': 1115,
+    'TMP': 1116,
+    'TDP': 1117,
+    'TTP': 1118,
+    'UMP': 1119,
+    'UDP': 1120,
+    'UTP': 1121,
+    'NAI': 1122,
+    'NAP': 1123,
+    'NDP': 1124,
+    'NAD1': 1125,
+    'PTS': 1126,
+    'ANE5GC': 1127,
+    'BNE5GC': 1128,
+    'AMANNA': 1129,
+    'BMANNA': 1130,
+    'AGULNA': 1131,
+    'BGULNA': 1132,
+    'AALTNA': 1133,
+    'BALTNA': 1134,
+    'ALGLNA': 1135,
+    'BLGLNA': 1136,
+    'ALMANA': 1137,
+    'BLMANA': 1138,
+    'ALGANA': 1139,
+    'BLGANA': 1140,
+    'ALGUNA': 1141,
+    'BLGUNA': 1142,
+    'ALALNA': 1143,
+    'BLALNA': 1144,
+    'ALTANA': 1145,
+    'BLTANA': 1146,
+    'ALIDNA': 1147,
+    'BLIDNA': 1148,
+    'AALLNA': 1149,
+    'BALLNA': 1150,
+    'ATALNA': 1151,
+    'BTALNA': 1152,
+    'AIDONA': 1153,
+    'BIDONA': 1154,
+    'AMANA': 1155,
+    'BMANA': 1156,
+    'AGULA': 1157,
+    'BGULA': 1158,
+    'AALTA': 1159,
+    'BALTA': 1160,
+    'AALLA': 1161,
+    'BALLA': 1162,
+    'ATALA': 1163,
+    'BTALA': 1164,
+    'ARHMNA': 1165,
+    'BRHMNA': 1166,
+    'AFUCNA': 1167,
+    'BFUCNA': 1168,
+    'ANEU': 1169,
+    'BNEU': 1170,
+    'ADHA': 1171,
+    'BDHA': 1172,
+    'ALGULA': 1173,
+    'BLGULA': 1174,
+    'ALALTA': 1175,
+    'BLALTA': 1176,
+    'AMU2AC': 1177,
+    'BMU2AC': 1178,
+    'AMU2GC': 1179,
+    'BMU2GC': 1180,
+    'BKDN': 1181,
+    'AKDN': 1182,
+    'QUITA': 1183,
+    'BGLGL': 1184,
+    'AQUINA': 1185,
+    'BQUINA': 1186,
+    'AGALAA': 1187,
+    'AGLAA': 1188,
+    'ALGLAA': 1189,
+    'BLEG': 1190,
+    'ALEG': 1191,
+    'A8LEG': 1192,
+    'B8LEG': 1193,
+    'APSE': 1194,
+    'BPSE': 1195,
+    'DGLYA': 1196,
+    'SAPI': 1197,
+    'SAPI13': 1198,
+    'SAPI14': 1199,
+    'SAPI15': 1200,
+    'SAPI24': 1201,
+    'SAPI25': 1202,
+    'SAPI2A': 1203,
+    'SAPI2B': 1204,
+    'SAPI2C': 1205,
+    'SAPI2D': 1206,
+    'SAPI33': 1207,
+    'SAPI34': 1208,
+    'SAPI35': 1209,
+    'DMPI': 1210,
+    'DMPI13': 1211,
+    'DMPI14': 1212,
+    'DMPI15': 1213,
+    'DMPI24': 1214,
+    'DMPI25': 1215,
+    'DMPI2A': 1216,
+    'DMPI2B': 1217,
+    'DMPI2C': 1218,
+    'DMPI2D': 1219,
+    'DMPI33': 1220,
+    'DMPI34': 1221,
+    'DMPI35': 1222,
+    'DLIPI': 1223,
+    'POPI': 1224,
+    'POPI13': 1225,
+    'POPI14': 1226,
+    'POPI15': 1227,
+    'POPI24': 1228,
+    'POPI25': 1229,
+    'POPI2A': 1230,
+    'POPI2B': 1231,
+    'POPI2D': 1232,
+    'POPI2C': 1233,
+    'POPI33': 1234,
+    'POPI34': 1235,
+    'POPI35': 1236,
+    'PNPI': 1237,
+    'PNPI13': 1238,
+    'PNPI14': 1239,
+    'PNPI15': 1240,
+    'PNPI24': 1241,
+    'PNPI25': 1242,
+    'PNPI2A': 1243,
+    'PNPI2B': 1244,
+    'PNPI2C': 1245,
+    'PNPI2D': 1246,
+    'PNPI33': 1247,
+    'PNPI34': 1248,
+    'PNPI35': 1249,
+    'PLPI': 1250,
+    'PLPI13': 1251,
+    'PLPI14': 1252,
+    'PLPI15': 1253,
+    'PLPI24': 1254,
+    'PLPI25': 1255,
+    'PLPI2A': 1256,
+    'PLPI2B': 1257,
+    'PLPI2C': 1258,
+    'PLPI2D': 1259,
+    'PLPI33': 1260,
+    'PLPI34': 1261,
+    'PLPI35': 1262,
+    'PYPI': 1263,
+    'PSM': 1264,
+    'SSM': 1265,
+    'OSM': 1266,
+    'ASM': 1267,
+    'BSM': 1268,
+    '23SM': 1269,
+    'LSM': 1270,
+    'NSM': 1271,
+    'CER2': 1272,
+    'CER160': 1273,
+    'CER180': 1274,
+    'CER181': 1275,
+    'CER200': 1276,
+    'CER220': 1277,
+    'CER240': 1278,
+    'CER241': 1279,
+    'CER3E': 1280,
+    'PYPE': 1281,
+    'YOPA': 1282,
+    'DYPC': 1283,
+    'YOPC': 1284,
+    'DYPE': 1285,
+    'YOPE': 1286,
+    'YOPS': 1287,
+    'C7DHPC': 1288,
+    'C6DHPC': 1289,
+    'LMPG': 1290,
+    'LPPG': 1291,
+    'LPC12': 1292,
+    'LPC14': 1293,
+    'MYR': 1294,
+    'PAL': 1295,
+    'STE': 1296,
+    'ARA': 1297,
+    'BEH': 1298,
+    'TRI': 1299,
+    'LIGN': 1300,
+    'MYRO': 1301,
+    'PALO': 1302,
+    'HTA': 1303,
+    'OLE': 1304,
+    'LIN': 1305,
+    'ALIN': 1306,
+    'SDA': 1307,
+    'GLA': 1308,
+    'EICO': 1309,
+    'EDA': 1310,
+    'MEA': 1311,
+    'DGLA': 1312,
+    'ETE': 1313,
+    'ETA': 1314,
+    'EPA': 1315,
+    'ARAN': 1316,
+    'HPA': 1317,
+    'ERU': 1318,
+    'DDA': 1319,
+    'ADR': 1320,
+    'DPT': 1321,
+    'DPA': 1322,
+    'DHA': 1323,
+    'NER': 1324,
+    'TTA': 1325,
+    'TPT': 1326,
+    'TPA': 1327,
+    'THA': 1328,
+    'MYRP': 1329,
+    'PALP': 1330,
+    'STEP': 1331,
+    'ARAP': 1332,
+    'BEHP': 1333,
+    'TRIP': 1334,
+    'LIGNP': 1335,
+    'MYROP': 1336,
+    'PALOP': 1337,
+    'HTAP': 1338,
+    'OLEP': 1339,
+    'LINP': 1340,
+    'ALINP': 1341,
+    'SDAP': 1342,
+    'GLAP': 1343,
+    'EICOP': 1344,
+    'EDAP': 1345,
+    'MEAP': 1346,
+    'DGLAP': 1347,
+    'ETEP': 1348,
+    'ETAP': 1349,
+    'EPAP': 1350,
+    'ARANP': 1351,
+    'HPAP': 1352,
+    'ERUP': 1353,
+    'DDAP': 1354,
+    'ADRP': 1355,
+    'DPTP': 1356,
+    'DPAP': 1357,
+    'DHAP': 1358,
+    'NERP': 1359,
+    'TTAP': 1360,
+    'TPTP': 1361,
+    'TPAP': 1362,
+    'THAP': 1363,
+    'THDPPC': 1364,
+    'CYSP': 1365,
+    'GLYM': 1366,
+    'LYSM': 1367,
+    'CYSL': 1368,
+    'ABLIPA': 1369,
+    'ABLIPB': 1370,
+    'BCLIPA': 1371,
+    'BCLIPB': 1372,
+    'BCLIPC': 1373,
+    'CJLIPA': 1374,
+    'CTLIPA': 1375,
+    'ECLIPA': 1376,
+    'ECLIPB': 1377,
+    'ECLIPC': 1378,
+    'HPLIPA': 1379,
+    'HPLIPB': 1380,
+    'KPLIPA': 1381,
+    'KPLIPB': 1382,
+    'KPLIPC': 1383,
+    'LILIPA': 1384,
+    'MCLIPA': 1385,
+    'NGLIPA': 1386,
+    'NGLIPB': 1387,
+    'NGLIPC': 1388,
+    'PALIPA': 1389,
+    'PALIPB': 1390,
+    'PALIPC': 1391,
+    'PALIPD': 1392,
+    'PALIPE': 1393,
+    'SFLIPA': 1394,
+    'SELIPA': 1395,
+    'SELIPB': 1396,
+    'SELIPC': 1397,
+    'VCLIPA': 1398,
+    'VCLIPB': 1399,
+    'VCLIPC': 1400,
+    'VCLIPD': 1401,
+    'VCLIPE': 1402,
+    'YPLIPA': 1403,
+    'YPLIPB': 1404,
+    'PVPG': 1405,
+    'PVPE': 1406,
+    'PPPE': 1407,
+    'PMPE': 1408,
+    'QMPE': 1409,
+    'OYPE': 1410,
+    'PYPG': 1411,
+    'IPPC': 1412,
+    'APPC': 1413,
+    'PHPC': 1414,
+    'PMPG': 1415,
+    'PVCL2': 1416,
+    'DPPGK': 1417,
+    'TOCL1': 1418,
+    'TOCL2': 1419,
+    'TMCL1': 1420,
+    'TMCL2': 1421,
+    'TLCL1': 1422,
+    'TLCL2': 1423,
+    'PMCL1': 1424,
+    'PMCL2': 1425,
+    'TYCL1': 1426,
+    'TYCL2': 1427,
+    'LOACL1': 1428,
+    'LOACL2': 1429,
+    'LOCCL1': 1430,
+    'LOCCL2': 1431,
+    'LNACL1': 1432,
+    'LNACL2': 1433,
+    'LNBCL1': 1434,
+    'LNBCL2': 1435,
+    'LNCCL1': 1436,
+    'LNCCL2': 1437,
+    'LNDCL1': 1438,
+    'LNDCL2': 1439,
+    'DDPC': 1440,
+    'DCPC': 1441,
+    'DXPC': 1442,
+    'DGPC': 1443,
+    'DEPC': 1444,
+    'DNPC': 1445,
+    'DXPE': 1446,
+    'DGPE': 1447,
+    'DEPE': 1448,
+    'DNPE': 1449,
+    'SAPE': 1450,
+    'SLPE': 1451,
+    'PLPE': 1452,
+    'SLPC': 1453,
+    'PLPC': 1454,
+    'DYPS': 1455,
+    'DGPS': 1456,
+    'DEPS': 1457,
+    'DNPS': 1458,
+    'SAPS': 1459,
+    'SLPS': 1460,
+    'PLPS': 1461,
+    'DYPA': 1462,
+    'DGPA': 1463,
+    'DEPA': 1464,
+    'DNPA': 1465,
+    'SAPA': 1466,
+    'SLPA': 1467,
+    'PLPA': 1468,
+    'DYPG': 1469,
+    'DGPG': 1470,
+    'DEPG': 1471,
+    'DNPG': 1472,
+    'SAPG': 1473,
+    'PLPG': 1474,
+    'SDPE': 1475,
+    'SOPE': 1476,
+    'DAPE': 1477,
+    'SDPS': 1478,
+    'SOPS': 1479,
+    'DAPS': 1480,
+    'SDPA': 1481,
+    'SOPA': 1482,
+    'DAPA': 1483,
+    'SDPG': 1484,
+    'SOPG': 1485,
+    'DAPG': 1486,
+    'DIPA': 1487,
+    'TIPA': 1488,
+    'DTPA': 1489,
+    'DUPC': 1490,
+    'DLIPC': 1491,
+    'DLIPE': 1492,
+    'LLPA': 1493,
+    'LLPC': 1494,
+    'LLPE': 1495,
+    'LLPS': 1496,
+    'TSPC': 1497,
+    'DDOPC': 1498,
+    'DDOPE': 1499,
+    'DDOPS': 1500,
+    'PDOPC': 1501,
+    'PDOPE': 1502,
+    'DOPP1': 1503,
+    'DOPP2': 1504,
+    'DOPP3': 1505,
+    'POPP1': 1506,
+    'POPP2': 1507,
+    'POPP3': 1508,
+}
+patch_order = {
+    'ACE': 0,
+    'ACED': 1,
+    'ACP': 2,
+    'ACPD': 3,
+    'CTER': 4,
+    'CNEU': 5,
+    'PCTE': 6,
+    'CT1': 7,
+    'CT2': 8,
+    'CT3': 9,
+    'HS2': 10,
+    'LIG1': 11,
+    'LINK': 12,
+    'SAHP': 13,
+    'GYCO': 14,
+    'AMGA': 15,
+    'GMGA': 16,
+    'DMGA': 17,
+    'AMGT': 18,
+    'ATGM': 19,
+    'ABGA': 20,
+    'GBGA': 21,
+    'DBGA': 22,
+    'ALME': 23,
+    'G4MPAB': 24,
+    'G4PAB': 25,
+    'G3PABR': 26,
+    'G3PABS': 27,
+    'BPAB': 28,
+    'BPAT': 29,
+    '3MSB': 30,
+    '2MRB': 31,
+    '2APP': 32,
+    '3APP': 33,
+    '4APP': 34,
+    '2APD': 35,
+    '3APD': 36,
+    '4APD': 37,
+    '2AFP': 38,
+    '3AFP': 39,
+    '4AFP': 40,
+    '2AFD': 41,
+    '3AFD': 42,
+    '4AFD': 43,
+    '4FBP': 44,
+    '3FBP': 45,
+    '2FBP': 46,
+    'FBIFR': 47,
+    'FBIFS': 48,
+    '3MRB': 49,
+    '2MSB': 50,
+    '3A2MPD': 51,
+    '3A2MPP': 52,
+    '3A4MPD': 53,
+    '3A5MPD': 54,
+    '3A6MPD': 55,
+    '4A2MPD': 56,
+    '4A2MPP': 57,
+    '3CPD': 58,
+    '3A46PD': 59,
+    '2AEPD': 60,
+    '2XBD': 61,
+    '3XBD': 62,
+    '4XBD': 63,
+    '4XEBD': 64,
+    '3XBP': 65,
+    'B5H6': 66,
+    'B5HE': 67,
+    'TAUR': 68,
+    'RN1': 69,
+    'RN2': 70,
+    'RN3': 71,
+    'KAC': 72,
+    'AMGY': 73,
+    'DMCT': 74,
+    'SAHC': 75,
+    'PSAM': 76,
+    '5MC1': 77,
+    'INO1': 78,
+    '4EG1': 79,
+    'CT': 80,
+    'CTN': 81,
+    'PACE': 82,
+    '5UHG': 83,
+    '5UHC': 84,
+    '5UHO': 85,
+    '5UHA': 86,
+    'CYTP': 87,
+    '3MCN': 88,
+    'ADEP': 89,
+    'ADEI': 90,
+    '1MAN': 91,
+    '6AH': 92,
+    'GENO': 93,
+    'BUGN': 94,
+    'PTSR': 95,
+    'PTSS': 96,
+    'PTSD': 97,
+    'P6EN': 98,
+    '2ANAM': 99,
+    '2BNAM': 100,
+    '3ANAM': 101,
+    '3BNAM': 102,
+    '5BNAM2': 103,
+    '1ANAC': 104,
+    '1BNAC': 105,
+    '2ANAC': 106,
+    '2BNAC': 107,
+    '3ANAC': 108,
+    '3BNAC': 109,
+    '4ANAC': 110,
+    '4BNAC': 111,
+    '9TNAC': 112,
+    '2BNFO': 113,
+    '3ANFO': 114,
+    '3BNFO': 115,
+    '7BNFO': 116,
+    '2ANSB': 117,
+    '2BNSB': 118,
+    '3BNRB': 119,
+    '5BNRB2': 120,
+    '5ANRB2': 121,
+    '7BNRB': 122,
+    '3BNSB': 123,
+    '4BNRB': 124,
+    '4ANRB': 125,
+    '4BNSB': 126,
+    '4BNASB': 127,
+    '4BDASB': 128,
+    '3BNANA': 129,
+    '3ANANA': 130,
+    '4BNANA': 131,
+    '4ANANA': 132,
+    '4BNSNA': 133,
+    '3BNSNA': 134,
+    '4ANTNA': 135,
+    '4BNTNA': 136,
+    '4ANGNA': 137,
+    '4BNGNA': 138,
+    '6TNG2': 139,
+    '6TNG': 140,
+    '7TNG': 141,
+    '2ANA': 142,
+    '2BNA': 143,
+    '6TCOO': 144,
+    '3BMDP': 145,
+    '6COOME': 146,
+    '1AGLYA': 147,
+    '1BGLYA': 148,
+    '1AOS': 149,
+    '1ANGF': 150,
+    '1BNGF': 151,
+    'LIPAN1': 152,
+    'LIPAN2': 153,
+    '4ANSDB': 154,
+    '4BNSDB': 155,
+    '4ANDHH': 156,
+    '4BNDHH': 157,
+    '4ANRHP': 158,
+    '4BNRHP': 159,
+    '4ANSHP': 160,
+    '4BNSHP': 161,
+    '3AALAF': 162,
+    '3BALAF': 163,
+    '3ANOPR': 164,
+}
+
+periodic_improper_types = {
+    ('CRN1', 'NRN2', 'NRN2', 'NRC4'): (1, 3.141592653589793, 711.28),
+    ('NRC4', 'NRN2', 'NRN2', 'CRN1'): (1, 3.141592653589793, 711.28),
+    ('NRN2', 'HRM2', 'HRM2', 'CRN1'): (1, 3.141592653589793, 167.36),
+    ('CRN1', 'HRM2', 'HRM2', 'NRN2'): (1, 3.141592653589793, 167.36),
+    ('CRN1', 'NRN2', 'NRC4', 'NRN1'): (1, 3.141592653589793, 711.28),
+    ('NRN1', 'NRC4', 'NRN2', 'CRN1'): (1, 3.141592653589793, 711.28),
+    ('NRN1', 'CR33', 'CRN1', 'HRM1'): (1, 3.141592653589793, 251.04000000000002),
+    ('HRM1', 'CRN1', 'CR33', 'NRN1'): (1, 3.141592653589793, 251.04000000000002),
+    ('CRN1', 'NRC4', 'NRN2', 'NRN1'): (1, 3.141592653589793, 711.28),
+    ('NRN1', 'NRN2', 'NRC4', 'CRN1'): (1, 3.141592653589793, 711.28),
+    ('NRN1', 'CT2', 'CRN1', 'HRM1'): (1, 3.141592653589793, 251.04000000000002),
+    ('HRM1', 'CRN1', 'CT2', 'NRN1'): (1, 3.141592653589793, 251.04000000000002),
+    ('NN2G', 'CN1', 'CN2', 'HN2'): (1, 3.141592653589793, 0.0),
+    ('HN2', 'CN2', 'CN1', 'NN2G'): (1, 3.141592653589793, 0.0),
+}
+harmonic_improper_types = {
+    ('HE2', 'HE2', 'CE2', 'CE2'): ((12.552, 0.0),),
+    ('CE2', 'CE2', 'HE2', 'HE2'): ((12.552, 0.0),),
+    ('HR1', 'NR1', 'NR2', 'CPH2'): ((2.092, 0.0),),
+    ('CPH2', 'NR2', 'NR1', 'HR1'): ((2.092, 0.0),),
+    ('HR1', 'NR2', 'NR1', 'CPH2'): ((2.092, 0.0),),
+    ('CPH2', 'NR1', 'NR2', 'HR1'): ((2.092, 0.0),),
+    ('HR3', 'CPH1', 'NR1', 'CPH1'): ((2.092, 0.0),),
+    ('CPH1', 'NR1', 'CPH1', 'HR3'): ((2.092, 0.0),),
+    ('HR3', 'CPH1', 'NR2', 'CPH1'): ((2.092, 0.0),),
+    ('CPH1', 'NR2', 'CPH1', 'HR3'): ((2.092, 0.0),),
+    ('HR3', 'CPH1', 'NR3', 'CPH1'): ((4.184, 0.0),),
+    ('CPH1', 'NR3', 'CPH1', 'HR3'): ((4.184, 0.0),),
+    ('HR3', 'NR1', 'CPH1', 'CPH1'): ((2.092, 0.0),),
+    ('CPH1', 'CPH1', 'NR1', 'HR3'): ((2.092, 0.0),),
+    ('HR3', 'NR2', 'CPH1', 'CPH1'): ((2.092, 0.0),),
+    ('CPH1', 'CPH1', 'NR2', 'HR3'): ((2.092, 0.0),),
+    ('N', 'C', 'CP1', 'CP3'): ((0.0, 0.0),),
+    ('CP3', 'CP1', 'C', 'N'): ((0.0, 0.0),),
+    ('NC2', None, None, 'C'): ((188.28, 0.0),),
+    ('C', None, None, 'NC2'): ((188.28, 0.0),),
+    ('C', 'HC', 'HC', 'NC2'): ((0.0, 0.0),),
+    ('NC2', 'HC', 'HC', 'C'): ((0.0, 0.0),),
+    ('NC2', None, None, 'HC'): ((-8.368, 0.0),),
+    ('HC', None, None, 'NC2'): ((-8.368, 0.0),),
+    ('NH1', None, None, 'H'): ((83.68, 0.0),),
+    ('H', None, None, 'NH1'): ((83.68, 0.0),),
+    ('NH2', None, None, 'H'): ((16.736, 0.0),),
+    ('H', None, None, 'NH2'): ((16.736, 0.0),),
+    ('NR1', 'CPH1', 'CPH2', 'H'): ((1.8828, 0.0),),
+    ('H', 'CPH2', 'CPH1', 'NR1'): ((1.8828, 0.0),),
+    ('NR1', 'CPH2', 'CPH1', 'H'): ((1.8828, 0.0),),
+    ('H', 'CPH1', 'CPH2', 'NR1'): ((1.8828, 0.0),),
+    ('NR3', 'CPH1', 'CPH2', 'H'): ((5.0208, 0.0),),
+    ('H', 'CPH2', 'CPH1', 'NR3'): ((5.0208, 0.0),),
+    ('NR3', 'CPH2', 'CPH1', 'H'): ((5.0208, 0.0),),
+    ('H', 'CPH1', 'CPH2', 'NR3'): ((5.0208, 0.0),),
+    ('O', 'CP1', 'NH2', 'CC'): ((188.28, 0.0),),
+    ('CC', 'NH2', 'CP1', 'O'): ((188.28, 0.0),),
+    ('O', 'CT1', 'NH2', 'CC'): ((188.28, 0.0),),
+    ('CC', 'NH2', 'CT1', 'O'): ((188.28, 0.0),),
+    ('O', 'CT2', 'NH2', 'CC'): ((188.28, 0.0),),
+    ('CC', 'NH2', 'CT2', 'O'): ((188.28, 0.0),),
+    ('O', 'CT3', 'NH2', 'CC'): ((188.28, 0.0),),
+    ('CC', 'NH2', 'CT3', 'O'): ((188.28, 0.0),),
+    ('O', 'HA1', 'NH2', 'CC'): ((188.28, 0.0),),
+    ('CC', 'NH2', 'HA1', 'O'): ((188.28, 0.0),),
+    ('O', 'N', 'CT2', 'CC'): ((502.08000000000004, 0.0),),
+    ('CC', 'CT2', 'N', 'O'): ((502.08000000000004, 0.0),),
+    ('O', 'NH2', 'CP1', 'CC'): ((188.28, 0.0),),
+    ('CC', 'CP1', 'NH2', 'O'): ((188.28, 0.0),),
+    ('O', 'NH2', 'CT1', 'CC'): ((188.28, 0.0),),
+    ('CC', 'CT1', 'NH2', 'O'): ((188.28, 0.0),),
+    ('O', 'NH2', 'CT2', 'CC'): ((188.28, 0.0),),
+    ('CC', 'CT2', 'NH2', 'O'): ((188.28, 0.0),),
+    ('O', 'NH2', 'CT3', 'CC'): ((188.28, 0.0),),
+    ('CC', 'CT3', 'NH2', 'O'): ((188.28, 0.0),),
+    ('O', 'NH2', 'HA1', 'CC'): ((188.28, 0.0),),
+    ('CC', 'HA1', 'NH2', 'O'): ((188.28, 0.0),),
+    ('O', None, None, 'C'): ((502.08000000000004, 0.0),),
+    ('C', None, None, 'O'): ((502.08000000000004, 0.0),),
+    ('OB', None, None, 'CD'): ((418.40000000000003, 0.0),),
+    ('CD', None, None, 'OB'): ((418.40000000000003, 0.0),),
+    ('OC', None, None, 'CC'): ((401.664, 0.0),),
+    ('CC', None, None, 'OC'): ((401.664, 0.0),),
+    ('CC', None, None, 'CT1'): ((401.664, 0.0),),
+    ('CT1', None, None, 'CC'): ((401.664, 0.0),),
+    ('CC', None, None, 'CT2'): ((401.664, 0.0),),
+    ('CT2', None, None, 'CC'): ((401.664, 0.0),),
+    ('CC', None, None, 'CT3'): ((401.664, 0.0),),
+    ('CT3', None, None, 'CC'): ((401.664, 0.0),),
+    ('HN2', None, None, 'NN2'): ((4.184, 0.0),),
+    ('NN2', None, None, 'HN2'): ((4.184, 0.0),),
+    ('NN2B', 'CN4', 'CN5', 'HN2'): ((29.288, 0.0),),
+    ('HN2', 'CN5', 'CN4', 'NN2B'): ((29.288, 0.0),),
+    ('HN1', None, None, 'NN1'): ((16.736, 0.0),),
+    ('NN1', None, None, 'HN1'): ((16.736, 0.0),),
+    ('NN1', 'CN2', 'HN1', 'HN1'): ((25.104, 0.0),),
+    ('HN1', 'HN1', 'CN2', 'NN1'): ((25.104, 0.0),),
+    ('CN1', None, None, 'ON1'): ((376.56, 0.0),),
+    ('ON1', None, None, 'CN1'): ((376.56, 0.0),),
+    ('CN1T', None, None, 'ON1'): ((376.56, 0.0),),
+    ('ON1', None, None, 'CN1T'): ((376.56, 0.0),),
+    ('CN1', 'NN2G', 'CN5G', 'ON1'): ((376.56, 0.0),),
+    ('ON1', 'CN5G', 'NN2G', 'CN1'): ((376.56, 0.0),),
+    ('CN1T', 'NN2B', 'NN2U', 'ON1'): ((460.24, 0.0),),
+    ('ON1', 'NN2U', 'NN2B', 'CN1T'): ((460.24, 0.0),),
+    ('CN1', 'NN2U', 'CN3T', 'ON1'): ((376.56, 0.0),),
+    ('ON1', 'CN3T', 'NN2U', 'CN1'): ((376.56, 0.0),),
+    ('CN1', None, None, 'ON1C'): ((334.72, 0.0),),
+    ('ON1C', None, None, 'CN1'): ((334.72, 0.0),),
+    ('CN2', None, None, 'NN1'): ((376.56, 0.0),),
+    ('NN1', None, None, 'CN2'): ((376.56, 0.0),),
+    ('CN2', 'NN3G', 'NN2G', 'NN1'): ((167.36, 0.0),),
+    ('NN1', 'NN2G', 'NN3G', 'CN2'): ((167.36, 0.0),),
+    ('CN2', 'NN3A', 'CN5', 'NN1'): ((167.36, 0.0),),
+    ('NN1', 'CN5', 'NN3A', 'CN2'): ((167.36, 0.0),),
+    ('CN2', 'NN3', 'CN3', 'NN1'): ((251.04000000000002, 0.0),),
+    ('NN1', 'CN3', 'NN3', 'CN2'): ((251.04000000000002, 0.0),),
+    ('CN9', None, None, 'CN3T'): ((58.576, 0.0),),
+    ('CN3T', None, None, 'CN9'): ((58.576, 0.0),),
+    ('CC2O1', 'CC331', 'NC2D1', 'OC2D1'): ((502.08000000000004, 0.0),),
+    ('OC2D1', 'NC2D1', 'CC331', 'CC2O1'): ((502.08000000000004, 0.0),),
+    ('NC2D1', 'CC2O1', 'CC3161', 'HCP1'): ((83.68, 0.0),),
+    ('HCP1', 'CC3161', 'CC2O1', 'NC2D1'): ((83.68, 0.0),),
+    ('NC2D1', 'CC2O1', 'CC3062', 'HCP1'): ((83.68, 0.0),),
+    ('HCP1', 'CC3062', 'CC2O1', 'NC2D1'): ((83.68, 0.0),),
+    ('CC2O2', 'CC311', 'OC2D2', 'OC2D2'): ((401.664, 0.0),),
+    ('OC2D2', 'OC2D2', 'CC311', 'CC2O2'): ((401.664, 0.0),),
+    ('CC2O2', 'CC301', 'OC2D2', 'OC2D2'): ((401.664, 0.0),),
+    ('OC2D2', 'OC2D2', 'CC301', 'CC2O2'): ((401.664, 0.0),),
+    ('CC2O2', 'CC3163', 'OC2D2', 'OC2D2'): ((401.664, 0.0),),
+    ('OC2D2', 'OC2D2', 'CC3163', 'CC2O2'): ((401.664, 0.0),),
+    ('CC2O2', 'CC3062', 'OC2D2', 'OC2D2'): ((401.664, 0.0),),
+    ('OC2D2', 'OC2D2', 'CC3062', 'CC2O2'): ((401.664, 0.0),),
+    ('CC2O2', 'CC321', 'OC2D2', 'OC2D2'): ((401.664, 0.0),),
+    ('OC2D2', 'OC2D2', 'CC321', 'CC2O2'): ((401.664, 0.0),),
+    ('NC2D1', 'CC2O1', 'CC331', 'HCP1'): ((83.68, 0.0),),
+    ('HCP1', 'CC331', 'CC2O1', 'NC2D1'): ((83.68, 0.0),),
+    ('NC2D1', 'CC2O1', 'CC311', 'HCP1'): ((83.68, 0.0),),
+    ('HCP1', 'CC311', 'CC2O1', 'NC2D1'): ((83.68, 0.0),),
+    ('CC2O4', 'CC331', 'OC2D4', 'HCR1'): ((209.20000000000002, 0.0),),
+    ('HCR1', 'OC2D4', 'CC331', 'CC2O4'): ((209.20000000000002, 0.0),),
+    ('CC2O4', 'CC312', 'OC2D4', 'HCR1'): ((209.20000000000002, 0.0),),
+    ('HCR1', 'OC2D4', 'CC312', 'CC2O4'): ((209.20000000000002, 0.0),),
+    ('OC2D3', 'CC331', 'CC331', 'CC2O3'): ((292.88, 0.0),),
+    ('CC2O3', 'CC331', 'CC331', 'OC2D3'): ((292.88, 0.0),),
+    ('OC2D3', 'CC312', 'CC322', 'CC2O3'): ((292.88, 0.0),),
+    ('CC2O3', 'CC322', 'CC312', 'OC2D3'): ((292.88, 0.0),),
+    ('OBL', None, None, 'CL'): ((418.40000000000003, 0.0),),
+    ('CL', None, None, 'OBL'): ((418.40000000000003, 0.0),),
+    ('HEL2', 'HEL2', 'CEL2', 'CEL2'): ((12.552, 0.0),),
+    ('CEL2', 'CEL2', 'HEL2', 'HEL2'): ((12.552, 0.0),),
+    ('OCL', None, None, 'CL'): ((401.664, 0.0),),
+    ('CL', None, None, 'OCL'): ((401.664, 0.0),),
+    ('OCL', None, None, 'CCL'): ((401.664, 0.0),),
+    ('CCL', None, None, 'OCL'): ((401.664, 0.0),),
+    ('CG2D1', 'CG331', 'NG2D1', 'HGA4'): ((104.60000000000001, 0.0),),
+    ('HGA4', 'NG2D1', 'CG331', 'CG2D1'): ((104.60000000000001, 0.0),),
+    ('CG2D1', 'CG331', 'NG2P1', 'HGR52'): ((75.312, 0.0),),
+    ('HGR52', 'NG2P1', 'CG331', 'CG2D1'): ((75.312, 0.0),),
+    ('CG2D1O', 'CG2DC1', 'CG2O1', 'NG2S1'): ((118.41766, 0.0),),
+    ('NG2S1', 'CG2O1', 'CG2DC1', 'CG2D1O'): ((118.41766, 0.0),),
+    ('CG2D1O', 'CG331', 'NG2D1', 'SG311'): ((78.66966, 0.0),),
+    ('SG311', 'NG2D1', 'CG331', 'CG2D1O'): ((78.66966, 0.0),),
+    ('CG2D1O', 'CG2D1', 'NG301', 'HGA4'): ((221.752, 0.0),),
+    ('HGA4', 'NG301', 'CG2D1', 'CG2D1O'): ((221.752, 0.0),),
+    ('CG2D1O', 'CG2D1', 'NG311', 'HGA4'): ((221.752, 0.0),),
+    ('HGA4', 'NG311', 'CG2D1', 'CG2D1O'): ((221.752, 0.0),),
+    ('CG2D1O', 'CG2D2', 'NG321', 'HGA4'): ((221.752, 0.0),),
+    ('HGA4', 'NG321', 'CG2D2', 'CG2D1O'): ((221.752, 0.0),),
+    ('CG2D1O', 'CG2D2', 'OG301', 'HGA4'): ((96.232, 0.0),),
+    ('HGA4', 'OG301', 'CG2D2', 'CG2D1O'): ((96.232, 0.0),),
+    ('CG2D1O', 'CG2DC1', 'NG2D1', 'HGA4'): ((125.52000000000001, 0.0),),
+    ('HGA4', 'NG2D1', 'CG2DC1', 'CG2D1O'): ((125.52000000000001, 0.0),),
+    ('CG2D1O', 'CG2DC1', 'NG301', 'HGA4'): ((221.752, 0.0),),
+    ('HGA4', 'NG301', 'CG2DC1', 'CG2D1O'): ((221.752, 0.0),),
+    ('CG2D1O', 'CG2DC1', 'NG311', 'HGA4'): ((221.752, 0.0),),
+    ('HGA4', 'NG311', 'CG2DC1', 'CG2D1O'): ((221.752, 0.0),),
+    ('CG2D1O', 'CG2DC1', 'OG301', 'HGA4'): ((41.84, 0.0),),
+    ('HGA4', 'OG301', 'CG2DC1', 'CG2D1O'): ((41.84, 0.0),),
+    ('CG2D2O', 'CG2D1', 'NG301', 'HGA4'): ((221.752, 0.0),),
+    ('HGA4', 'NG301', 'CG2D1', 'CG2D2O'): ((221.752, 0.0),),
+    ('CG2D2O', 'CG2D1', 'NG311', 'HGA4'): ((221.752, 0.0),),
+    ('HGA4', 'NG311', 'CG2D1', 'CG2D2O'): ((221.752, 0.0),),
+    ('CG2D2O', 'CG2D2', 'NG321', 'HGA4'): ((221.752, 0.0),),
+    ('HGA4', 'NG321', 'CG2D2', 'CG2D2O'): ((221.752, 0.0),),
+    ('CG2D2O', 'CG2D2', 'OG301', 'HGA4'): ((96.232, 0.0),),
+    ('HGA4', 'OG301', 'CG2D2', 'CG2D2O'): ((96.232, 0.0),),
+    ('CG2D2O', 'CG2DC2', 'NG301', 'HGA4'): ((221.752, 0.0),),
+    ('HGA4', 'NG301', 'CG2DC2', 'CG2D2O'): ((221.752, 0.0),),
+    ('CG2D2O', 'CG2DC2', 'NG311', 'HGA4'): ((221.752, 0.0),),
+    ('HGA4', 'NG311', 'CG2DC2', 'CG2D2O'): ((221.752, 0.0),),
+    ('CG2D2O', 'CG2DC2', 'OG301', 'HGA4'): ((41.84, 0.0),),
+    ('HGA4', 'OG301', 'CG2DC2', 'CG2D2O'): ((41.84, 0.0),),
+    ('CG2DC1', 'CG2O3', 'CG331', 'NG2D1'): ((66.81806160000001, 0.0),),
+    ('NG2D1', 'CG331', 'CG2O3', 'CG2DC1'): ((66.81806160000001, 0.0),),
+    ('CG2DC1', 'CG2R53', 'CG321', 'NG2D1'): ((269.070948, 0.0),),
+    ('NG2D1', 'CG321', 'CG2R53', 'CG2DC1'): ((269.070948, 0.0),),
+    ('CG2DC1', 'CG2R53', 'CG331', 'NG2D1'): ((269.070948, 0.0),),
+    ('NG2D1', 'CG331', 'CG2R53', 'CG2DC1'): ((269.070948, 0.0),),
+    ('CG2DC1', 'CG321', 'CG331', 'NG2D1'): ((502.1138904, 0.0),),
+    ('NG2D1', 'CG331', 'CG321', 'CG2DC1'): ((502.1138904, 0.0),),
+    ('CG2DC1', 'CG331', 'CG331', 'NG2D1'): ((502.1138904, 0.0),),
+    ('NG2D1', 'CG331', 'CG331', 'CG2DC1'): ((502.1138904, 0.0),),
+    ('CG2DC1', 'CG2R61', 'NG2D1', 'HGA4'): ((125.52000000000001, 0.0),),
+    ('HGA4', 'NG2D1', 'CG2R61', 'CG2DC1'): ((125.52000000000001, 0.0),),
+    ('CG2DC1', 'CG2DC2', 'NG2P1', 'HGR52'): ((54.392, 0.0),),
+    ('HGR52', 'NG2P1', 'CG2DC2', 'CG2DC1'): ((54.392, 0.0),),
+    ('CG2DC2', 'CG2DC1', 'CG2O5', 'NG2D1'): ((4.184, 0.0),),
+    ('NG2D1', 'CG2O5', 'CG2DC1', 'CG2DC2'): ((4.184, 0.0),),
+    ('CG2DC2', 'CG2R61', 'NG2D1', 'HGA4'): ((125.52000000000001, 0.0),),
+    ('HGA4', 'NG2D1', 'CG2R61', 'CG2DC2'): ((125.52000000000001, 0.0),),
+    ('CG2DC2', 'CG2DC1', 'NG2P1', 'HGR52'): ((54.392, 0.0),),
+    ('HGR52', 'NG2P1', 'CG2DC1', 'CG2DC2'): ((54.392, 0.0),),
+    ('CG2N1', 'NG321', 'NG321', 'NG2D1'): ((355.64, 0.0),),
+    ('NG2D1', 'NG321', 'NG321', 'CG2N1'): ((355.64, 0.0),),
+    ('CG2N1', 'NG2P1', 'NG2P1', 'NG2P1'): ((167.36, 0.0),),
+    ('NG2P1', 'NG2P1', 'NG2P1', 'CG2N1'): ((167.36, 0.0),),
+    ('CG2N1', 'NG2D1', 'NG311', 'NG321'): ((355.64, 0.0),),
+    ('NG321', 'NG311', 'NG2D1', 'CG2N1'): ((355.64, 0.0),),
+    ('CG2N2', 'NG2P1', 'NG2P1', 'CG2R51'): ((108.784, 0.0),),
+    ('CG2R51', 'NG2P1', 'NG2P1', 'CG2N2'): ((108.784, 0.0),),
+    ('CG2N2', 'NG2P1', 'NG2P1', 'CG2R61'): ((125.52000000000001, 0.0),),
+    ('CG2R61', 'NG2P1', 'NG2P1', 'CG2N2'): ((125.52000000000001, 0.0),),
+    ('CG2N2', 'NG2P1', 'NG2P1', 'CG331'): ((125.52000000000001, 0.0),),
+    ('CG331', 'NG2P1', 'NG2P1', 'CG2N2'): ((125.52000000000001, 0.0),),
+    ('CG2N2', 'NG2D1', 'NG2D1', 'SG311'): ((125.52000000000001, 0.0),),
+    ('SG311', 'NG2D1', 'NG2D1', 'CG2N2'): ((125.52000000000001, 0.0),),
+    ('CG2N2', 'NG2D1', 'NG321', 'SG311'): ((133.888, 0.0),),
+    ('SG311', 'NG321', 'NG2D1', 'CG2N2'): ((133.888, 0.0),),
+    ('CG2O1', 'CG2D1O', 'NG2S1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S1', 'CG2D1O', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG2DC1', 'NG2D1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2D1', 'CG2DC1', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG2DC1', 'NG2S1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S1', 'CG2DC1', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG2DC1', 'NG2S2', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S2', 'CG2DC1', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG2DC2', 'NG2S1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S1', 'CG2DC2', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG2DC2', 'NG2S2', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S2', 'CG2DC2', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG2R51', 'NG2S1', 'OG2D1'): ((292.88, 0.0),),
+    ('OG2D1', 'NG2S1', 'CG2R51', 'CG2O1'): ((292.88, 0.0),),
+    ('CG2O1', 'CG2R61', 'NG2D1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2D1', 'CG2R61', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG2R61', 'NG2S1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S1', 'CG2R61', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG2R61', 'NG2S2', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S2', 'CG2R61', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG2R62', 'NG2S2', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S2', 'CG2R62', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG311', 'NG2D1', 'OG2D1'): ((184.10436800000002, 0.0),),
+    ('OG2D1', 'NG2D1', 'CG311', 'CG2O1'): ((184.10436800000002, 0.0),),
+    ('CG2O1', 'CG311', 'NG2S0', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S0', 'CG311', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG311', 'NG2S1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S1', 'CG311', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG311', 'NG2S2', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S2', 'CG311', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG311', 'NG311', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG311', 'CG311', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG314', 'NG2S2', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S2', 'CG314', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG321', 'NG2S0', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S0', 'CG321', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG321', 'NG2S1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S1', 'CG321', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG321', 'NG2S2', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S2', 'CG321', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG331', 'NG2D1', 'OG2D1'): ((237.0223448, 0.0),),
+    ('OG2D1', 'NG2D1', 'CG331', 'CG2O1'): ((237.0223448, 0.0),),
+    ('CG2O1', 'CG331', 'NG2S0', 'OG2D1'): ((297.064, 0.0),),
+    ('OG2D1', 'NG2S0', 'CG331', 'CG2O1'): ((297.064, 0.0),),
+    ('CG2O1', 'CG331', 'NG2S1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S1', 'CG331', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG331', 'NG2S2', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S2', 'CG331', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG3C50', 'NG2S1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S1', 'CG3C50', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG3C51', 'NG2S0', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S0', 'CG3C51', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG3C51', 'NG2S1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S1', 'CG3C51', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG3C51', 'NG2S2', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S2', 'CG3C51', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG3C53', 'NG2S0', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S0', 'CG3C53', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG3C53', 'NG2S1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S1', 'CG3C53', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG3C53', 'NG2S2', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2S2', 'CG3C53', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG321', 'NG2S1', 'SG2D1'): ((277.7330832, 0.0),),
+    ('SG2D1', 'NG2S1', 'CG321', 'CG2O1'): ((277.7330832, 0.0),),
+    ('CG2O1', 'NG2S0', 'OG2D1', 'HGR52'): ((209.20000000000002, 0.0),),
+    ('HGR52', 'OG2D1', 'NG2S0', 'CG2O1'): ((209.20000000000002, 0.0),),
+    ('CG2O1', 'NG2S1', 'OG2D1', 'HGR52'): ((276.144, 0.0),),
+    ('HGR52', 'OG2D1', 'NG2S1', 'CG2O1'): ((276.144, 0.0),),
+    ('CG2O1', 'NG2S2', 'OG2D1', 'HGR52'): ((276.144, 0.0),),
+    ('HGR52', 'OG2D1', 'NG2S2', 'CG2O1'): ((276.144, 0.0),),
+    ('CG2O2', 'CG2R61', 'OG2D1', 'OG302'): ((301.248, 0.0),),
+    ('OG302', 'OG2D1', 'CG2R61', 'CG2O2'): ((301.248, 0.0),),
+    ('CG2O2', 'CG311', 'OG2D1', 'OG302'): ((259.408, 0.0),),
+    ('OG302', 'OG2D1', 'CG311', 'CG2O2'): ((259.408, 0.0),),
+    ('CG2O2', 'CG321', 'OG2D1', 'OG302'): ((259.408, 0.0),),
+    ('OG302', 'OG2D1', 'CG321', 'CG2O2'): ((259.408, 0.0),),
+    ('CG2O2', 'CG331', 'OG2D1', 'OG302'): ((259.408, 0.0),),
+    ('OG302', 'OG2D1', 'CG331', 'CG2O2'): ((259.408, 0.0),),
+    ('CG2O2', 'CG321', 'OG2D1', 'OG303'): ((259.408, 0.0),),
+    ('OG303', 'OG2D1', 'CG321', 'CG2O2'): ((259.408, 0.0),),
+    ('CG2O2', 'CG2DC1', 'OG2D1', 'OG311'): ((225.8744952, 0.0),),
+    ('OG311', 'OG2D1', 'CG2DC1', 'CG2O2'): ((225.8744952, 0.0),),
+    ('CG2O2', 'CG2R61', 'OG2D1', 'OG311'): ((221.752, 0.0),),
+    ('OG311', 'OG2D1', 'CG2R61', 'CG2O2'): ((221.752, 0.0),),
+    ('CG2O2', 'CG311', 'OG2D1', 'OG311'): ((271.96000000000004, 0.0),),
+    ('OG311', 'OG2D1', 'CG311', 'CG2O2'): ((271.96000000000004, 0.0),),
+    ('CG2O2', 'CG321', 'OG2D1', 'OG311'): ((271.96000000000004, 0.0),),
+    ('OG311', 'OG2D1', 'CG321', 'CG2O2'): ((271.96000000000004, 0.0),),
+    ('CG2O2', 'CG331', 'OG2D1', 'OG311'): ((271.96000000000004, 0.0),),
+    ('OG311', 'OG2D1', 'CG331', 'CG2O2'): ((271.96000000000004, 0.0),),
+    ('CG2O2', 'CG2R61', 'OG2D1', 'SG311'): ((258.9444128, 0.0),),
+    ('SG311', 'OG2D1', 'CG2R61', 'CG2O2'): ((258.9444128, 0.0),),
+    ('CG2O2', 'CG321', 'OG2D1', 'SG311'): ((277.3745144, 0.0),),
+    ('SG311', 'OG2D1', 'CG321', 'CG2O2'): ((277.3745144, 0.0),),
+    ('CG2O2', 'CG331', 'OG2D1', 'SG311'): ((204.02899440000002, 0.0),),
+    ('SG311', 'OG2D1', 'CG331', 'CG2O2'): ((204.02899440000002, 0.0),),
+    ('CG2O2', 'OG2D1', 'OG311', 'HGR52'): ((313.8, 0.0),),
+    ('HGR52', 'OG311', 'OG2D1', 'CG2O2'): ((313.8, 0.0),),
+    ('CG2O3', 'OG2D2', 'OG2D2', 'CG2DC1'): ((401.664, 0.0),),
+    ('CG2DC1', 'OG2D2', 'OG2D2', 'CG2O3'): ((401.664, 0.0),),
+    ('CG2O3', 'OG2D2', 'OG2D2', 'CG2DC2'): ((401.664, 0.0),),
+    ('CG2DC2', 'OG2D2', 'OG2D2', 'CG2O3'): ((401.664, 0.0),),
+    ('CG2O3', 'OG2D2', 'OG2D2', 'CG2O5'): ((401.664, 0.0),),
+    ('CG2O5', 'OG2D2', 'OG2D2', 'CG2O3'): ((401.664, 0.0),),
+    ('CG2O3', 'OG2D2', 'OG2D2', 'CG2R61'): ((401.664, 0.0),),
+    ('CG2R61', 'OG2D2', 'OG2D2', 'CG2O3'): ((401.664, 0.0),),
+    ('CG2O3', 'OG2D2', 'OG2D2', 'CG301'): ((401.664, 0.0),),
+    ('CG301', 'OG2D2', 'OG2D2', 'CG2O3'): ((401.664, 0.0),),
+    ('CG2O3', 'OG2D2', 'OG2D2', 'CG311'): ((401.664, 0.0),),
+    ('CG311', 'OG2D2', 'OG2D2', 'CG2O3'): ((401.664, 0.0),),
+    ('CG2O3', 'OG2D2', 'OG2D2', 'CG314'): ((401.664, 0.0),),
+    ('CG314', 'OG2D2', 'OG2D2', 'CG2O3'): ((401.664, 0.0),),
+    ('CG2O3', 'OG2D2', 'OG2D2', 'CG321'): ((401.664, 0.0),),
+    ('CG321', 'OG2D2', 'OG2D2', 'CG2O3'): ((401.664, 0.0),),
+    ('CG2O3', 'OG2D2', 'OG2D2', 'CG322'): ((401.664, 0.0),),
+    ('CG322', 'OG2D2', 'OG2D2', 'CG2O3'): ((401.664, 0.0),),
+    ('CG2O3', 'OG2D2', 'OG2D2', 'CG324'): ((401.664, 0.0),),
+    ('CG324', 'OG2D2', 'OG2D2', 'CG2O3'): ((401.664, 0.0),),
+    ('CG2O3', 'OG2D2', 'OG2D2', 'CG331'): ((401.664, 0.0),),
+    ('CG331', 'OG2D2', 'OG2D2', 'CG2O3'): ((401.664, 0.0),),
+    ('CG2O3', 'OG2D2', 'OG2D2', 'NG2S1'): ((230.5145512, 0.0),),
+    ('NG2S1', 'OG2D2', 'OG2D2', 'CG2O3'): ((230.5145512, 0.0),),
+    ('CG2O3', 'OG2D2', 'OG2D2', 'HGR52'): ((280.32800000000003, 0.0),),
+    ('HGR52', 'OG2D2', 'OG2D2', 'CG2O3'): ((280.32800000000003, 0.0),),
+    ('CG2O4', 'CG3C41', 'CG3C41', 'OG2D3'): ((83.68, 0.0),),
+    ('OG2D3', 'CG3C41', 'CG3C41', 'CG2O4'): ((83.68, 0.0),),
+    ('CG2O4', 'CG3C41', 'OG2D1', 'OG3C51'): ((251.04000000000002, 0.0),),
+    ('OG3C51', 'OG2D1', 'CG3C41', 'CG2O4'): ((251.04000000000002, 0.0),),
+    ('CG2O4', 'CG2DC1', 'OG2D1', 'HGR52'): ((58.576, 0.0),),
+    ('HGR52', 'OG2D1', 'CG2DC1', 'CG2O4'): ((58.576, 0.0),),
+    ('CG2O4', 'CG2DC2', 'OG2D1', 'HGR52'): ((58.576, 0.0),),
+    ('HGR52', 'OG2D1', 'CG2DC2', 'CG2O4'): ((58.576, 0.0),),
+    ('CG2O4', 'CG2R61', 'OG2D1', 'HGR52'): ((221.752, 0.0),),
+    ('HGR52', 'OG2D1', 'CG2R61', 'CG2O4'): ((221.752, 0.0),),
+    ('CG2O4', 'CG2R62', 'OG2D1', 'HGR52'): ((221.752, 0.0),),
+    ('HGR52', 'OG2D1', 'CG2R62', 'CG2O4'): ((221.752, 0.0),),
+    ('CG2O4', 'CG311', 'OG2D1', 'HGR52'): ((209.20000000000002, 0.0),),
+    ('HGR52', 'OG2D1', 'CG311', 'CG2O4'): ((209.20000000000002, 0.0),),
+    ('CG2O4', 'CG321', 'OG2D1', 'HGR52'): ((209.20000000000002, 0.0),),
+    ('HGR52', 'OG2D1', 'CG321', 'CG2O4'): ((209.20000000000002, 0.0),),
+    ('CG2O4', 'CG331', 'OG2D1', 'HGR52'): ((209.20000000000002, 0.0),),
+    ('HGR52', 'OG2D1', 'CG331', 'CG2O4'): ((209.20000000000002, 0.0),),
+    ('CG2O5', 'CG2D1O', 'CG2DC1', 'OG2D3'): ((207.1803832, 0.0),),
+    ('OG2D3', 'CG2DC1', 'CG2D1O', 'CG2O5'): ((207.1803832, 0.0),),
+    ('CG2O5', 'CG2DC1', 'CG2DC1', 'OG2D3'): ((170.93606480000003, 0.0),),
+    ('OG2D3', 'CG2DC1', 'CG2DC1', 'CG2O5'): ((170.93606480000003, 0.0),),
+    ('CG2O5', 'CG2DC1', 'CG2O5', 'OG2D3'): ((301.248, 0.0),),
+    ('OG2D3', 'CG2O5', 'CG2DC1', 'CG2O5'): ((301.248, 0.0),),
+    ('CG2O5', 'CG2DC1', 'CG331', 'OG2D3'): ((368.192, 0.0),),
+    ('OG2D3', 'CG331', 'CG2DC1', 'CG2O5'): ((368.192, 0.0),),
+    ('CG2O5', 'CG2DC2', 'CG2DC2', 'OG2D3'): ((365.5426912, 0.0),),
+    ('OG2D3', 'CG2DC2', 'CG2DC2', 'CG2O5'): ((365.5426912, 0.0),),
+    ('CG2O5', 'CG2DC2', 'CG2R51', 'OG2D3'): ((287.3115144, 0.0),),
+    ('OG2D3', 'CG2R51', 'CG2DC2', 'CG2O5'): ((287.3115144, 0.0),),
+    ('CG2O5', 'CG2DC2', 'CG331', 'OG2D3'): ((368.192, 0.0),),
+    ('OG2D3', 'CG331', 'CG2DC2', 'CG2O5'): ((368.192, 0.0),),
+    ('CG2O5', 'CG2O3', 'CG2R61', 'OG2D3'): ((301.248, 0.0),),
+    ('OG2D3', 'CG2R61', 'CG2O3', 'CG2O5'): ((301.248, 0.0),),
+    ('CG2O5', 'CG2O3', 'CG321', 'OG2D3'): ((368.192, 0.0),),
+    ('OG2D3', 'CG321', 'CG2O3', 'CG2O5'): ((368.192, 0.0),),
+    ('CG2O5', 'CG2O5', 'CG2R51', 'OG2D3'): ((301.248, 0.0),),
+    ('OG2D3', 'CG2R51', 'CG2O5', 'CG2O5'): ((301.248, 0.0),),
+    ('CG2O5', 'CG2R61', 'CG2R61', 'OG2D3'): ((389.27726800000005, 0.0),),
+    ('OG2D3', 'CG2R61', 'CG2R61', 'CG2O5'): ((389.27726800000005, 0.0),),
+    ('CG2O5', 'CG2R61', 'CG311', 'OG2D3'): ((301.248, 0.0),),
+    ('OG2D3', 'CG311', 'CG2R61', 'CG2O5'): ((301.248, 0.0),),
+    ('CG2O5', 'CG2R61', 'CG321', 'OG2D3'): ((301.248, 0.0),),
+    ('OG2D3', 'CG321', 'CG2R61', 'CG2O5'): ((301.248, 0.0),),
+    ('CG2O5', 'CG2R61', 'CG331', 'OG2D3'): ((251.04000000000002, 0.0),),
+    ('OG2D3', 'CG331', 'CG2R61', 'CG2O5'): ((251.04000000000002, 0.0),),
+    ('CG2O5', 'CG321', 'CG321', 'OG2D3'): ((292.88, 0.0),),
+    ('OG2D3', 'CG321', 'CG321', 'CG2O5'): ((292.88, 0.0),),
+    ('CG2O5', 'CG321', 'CG331', 'OG2D3'): ((292.88, 0.0),),
+    ('OG2D3', 'CG331', 'CG321', 'CG2O5'): ((292.88, 0.0),),
+    ('CG2O5', 'CG331', 'CG331', 'OG2D3'): ((292.88, 0.0),),
+    ('OG2D3', 'CG331', 'CG331', 'CG2O5'): ((292.88, 0.0),),
+    ('CG2O6', 'NG2D1', 'NG2S1', 'OG2D1'): ((410.03200000000004, 0.0),),
+    ('OG2D1', 'NG2S1', 'NG2D1', 'CG2O6'): ((410.03200000000004, 0.0),),
+    ('CG2O6', 'NG2R51', 'NG2S1', 'OG2D1'): ((251.04000000000002, 0.0),),
+    ('OG2D1', 'NG2S1', 'NG2R51', 'CG2O6'): ((251.04000000000002, 0.0),),
+    ('CG2O6', 'NG2S0', 'NG2S1', 'OG2D1'): ((361.916, 0.0),),
+    ('OG2D1', 'NG2S1', 'NG2S0', 'CG2O6'): ((361.916, 0.0),),
+    ('CG2O6', 'NG2S1', 'NG2S1', 'OG2D1'): ((334.72, 0.0),),
+    ('OG2D1', 'NG2S1', 'NG2S1', 'CG2O6'): ((334.72, 0.0),),
+    ('CG2O6', 'NG2S1', 'NG2S2', 'OG2D1'): ((334.72, 0.0),),
+    ('OG2D1', 'NG2S2', 'NG2S1', 'CG2O6'): ((334.72, 0.0),),
+    ('CG2O6', 'NG2S2', 'NG2S2', 'OG2D1'): ((334.72, 0.0),),
+    ('OG2D1', 'NG2S2', 'NG2S2', 'CG2O6'): ((334.72, 0.0),),
+    ('CG2O6', 'OG302', 'OG302', 'OG2D1'): ((606.6800000000001, 0.0),),
+    ('OG2D1', 'OG302', 'OG302', 'CG2O6'): ((606.6800000000001, 0.0),),
+    ('CG2O6', 'OG2D2', 'OG2D2', 'OG2D2'): ((447.68800000000005, 0.0),),
+    ('OG2D2', 'OG2D2', 'OG2D2', 'CG2O6'): ((447.68800000000005, 0.0),),
+    ('CG2O6', 'NG2S0', 'OG2D1', 'OG302'): ((259.408, 0.0),),
+    ('OG302', 'OG2D1', 'NG2S0', 'CG2O6'): ((259.408, 0.0),),
+    ('CG2O6', 'NG2S1', 'OG2D1', 'OG302'): ((259.408, 0.0),),
+    ('OG302', 'OG2D1', 'NG2S1', 'CG2O6'): ((259.408, 0.0),),
+    ('CG2O6', 'OG2D2', 'OG2D2', 'OG311'): ((355.64, 0.0),),
+    ('OG311', 'OG2D2', 'OG2D2', 'CG2O6'): ((355.64, 0.0),),
+    ('CG2O6', 'NG2S1', 'NG2S2', 'SG2D1'): ((348.0995952, 0.0),),
+    ('SG2D1', 'NG2S2', 'NG2S1', 'CG2O6'): ((348.0995952, 0.0),),
+    ('CG2O6', 'SG311', 'SG311', 'SG2D1'): ((334.72, 0.0),),
+    ('SG2D1', 'SG311', 'SG311', 'CG2O6'): ((334.72, 0.0),),
+    ('CG2O6', 'NG2S2', 'OG2D1', 'SG311'): ((189.4247424, 0.0),),
+    ('SG311', 'OG2D1', 'NG2S2', 'CG2O6'): ((189.4247424, 0.0),),
+    ('CG2R53', 'CG311', 'NG2R50', 'NG2R51'): ((4.184, 0.0),),
+    ('NG2R51', 'NG2R50', 'CG311', 'CG2R53'): ((4.184, 0.0),),
+    ('CG2R53', 'CG251O', 'NG2R51', 'OG2D1'): ((376.56, 0.0),),
+    ('OG2D1', 'NG2R51', 'CG251O', 'CG2R53'): ((376.56, 0.0),),
+    ('CG2R53', 'CG251O', 'NG2R53', 'OG2D1'): ((376.56, 0.0),),
+    ('OG2D1', 'NG2R53', 'CG251O', 'CG2R53'): ((376.56, 0.0),),
+    ('CG2R53', 'CG252O', 'NG2R53', 'OG2D1'): ((376.56, 0.0),),
+    ('OG2D1', 'NG2R53', 'CG252O', 'CG2R53'): ((376.56, 0.0),),
+    ('CG2R53', 'CG25C1', 'NG2R51', 'OG2D1'): ((376.56, 0.0),),
+    ('OG2D1', 'NG2R51', 'CG25C1', 'CG2R53'): ((376.56, 0.0),),
+    ('CG2R53', 'CG25C2', 'NG2R51', 'OG2D1'): ((376.56, 0.0),),
+    ('OG2D1', 'NG2R51', 'CG25C2', 'CG2R53'): ((376.56, 0.0),),
+    ('CG2R53', 'CG3C41', 'NG2R43', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NG2R43', 'CG3C41', 'CG2R53'): ((502.08000000000004, 0.0),),
+    ('CG2R53', 'CG3C50', 'NG2R53', 'OG2D1'): ((460.24, 0.0),),
+    ('OG2D1', 'NG2R53', 'CG3C50', 'CG2R53'): ((460.24, 0.0),),
+    ('CG2R53', 'CG3C51', 'NG2R53', 'OG2D1'): ((376.56, 0.0),),
+    ('OG2D1', 'NG2R53', 'CG3C51', 'CG2R53'): ((376.56, 0.0),),
+    ('CG2R53', 'CG3C52', 'NG2R53', 'OG2D1'): ((376.56, 0.0),),
+    ('OG2D1', 'NG2R53', 'CG3C52', 'CG2R53'): ((376.56, 0.0),),
+    ('CG2R53', 'NG2R53', 'NG2R53', 'OG2D1'): ((376.56, 0.0),),
+    ('OG2D1', 'NG2R53', 'NG2R53', 'CG2R53'): ((376.56, 0.0),),
+    ('CG2R53', 'CG2R51', 'OG2D1', 'OG3C51'): ((119.6624, 0.0),),
+    ('OG3C51', 'OG2D1', 'CG2R51', 'CG2R53'): ((119.6624, 0.0),),
+    ('CG2R53', 'CG3C52', 'OG2D1', 'OG3C51'): ((188.28, 0.0),),
+    ('OG3C51', 'OG2D1', 'CG3C52', 'CG2R53'): ((188.28, 0.0),),
+    ('CG2R53', 'NG2R53', 'OG2D1', 'SG311'): ((179.912, 0.0),),
+    ('SG311', 'OG2D1', 'NG2R53', 'CG2R53'): ((179.912, 0.0),),
+    ('CG2R53', 'NG2R53', 'SG2D1', 'SG311'): ((179.912, 0.0),),
+    ('SG311', 'SG2D1', 'NG2R53', 'CG2R53'): ((179.912, 0.0),),
+    ('CG2R62', 'CG2R62', 'NG2R62', 'OG311'): ((0.0, 0.0),),
+    ('OG311', 'NG2R62', 'CG2R62', 'CG2R62'): ((0.0, 0.0),),
+    ('CG2R63', 'CG2R62', 'CG2R62', 'OG2D4'): ((62.760000000000005, 0.0),),
+    ('OG2D4', 'CG2R62', 'CG2R62', 'CG2R63'): ((62.760000000000005, 0.0),),
+    ('CG2R63', 'CG2R62', 'NG2R61', 'OG2D4'): ((376.56, 0.0),),
+    ('OG2D4', 'NG2R61', 'CG2R62', 'CG2R63'): ((376.56, 0.0),),
+    ('CG2R63', 'CG2R62', 'NG2R62', 'OG2D4'): ((251.04000000000002, 0.0),),
+    ('OG2D4', 'NG2R62', 'CG2R62', 'CG2R63'): ((251.04000000000002, 0.0),),
+    ('CG2R63', 'CG2R62', 'NG2R67', 'OG2D4'): ((376.56, 0.0),),
+    ('OG2D4', 'NG2R67', 'CG2R62', 'CG2R63'): ((376.56, 0.0),),
+    ('CG2R63', 'CG2RC0', 'NG2R61', 'OG2D4'): ((376.56, 0.0),),
+    ('OG2D4', 'NG2R61', 'CG2RC0', 'CG2R63'): ((376.56, 0.0),),
+    ('CG2R63', 'CG2RC0', 'NG2RC0', 'OG2D4'): ((217.568, 0.0),),
+    ('OG2D4', 'NG2RC0', 'CG2RC0', 'CG2R63'): ((217.568, 0.0),),
+    ('CG2R63', 'NG2P1', 'NG2R61', 'OG2D4'): ((326.35200000000003, 0.0),),
+    ('OG2D4', 'NG2R61', 'NG2P1', 'CG2R63'): ((326.35200000000003, 0.0),),
+    ('CG2R63', 'NG2R61', 'NG2R61', 'OG2D4'): ((376.56, 0.0),),
+    ('OG2D4', 'NG2R61', 'NG2R61', 'CG2R63'): ((376.56, 0.0),),
+    ('CG2R63', 'NG2R61', 'NG2R62', 'OG2D4'): ((376.56, 0.0),),
+    ('OG2D4', 'NG2R62', 'NG2R61', 'CG2R63'): ((376.56, 0.0),),
+    ('CG2R63', 'NG2R61', 'NG2R67', 'OG2D4'): ((376.56, 0.0),),
+    ('OG2D4', 'NG2R67', 'NG2R61', 'CG2R63'): ((376.56, 0.0),),
+    ('CG2R63', 'CG2R62', 'OG2D4', 'OG3R60'): ((213.38400000000001, 0.0),),
+    ('OG3R60', 'OG2D4', 'CG2R62', 'CG2R63'): ((213.38400000000001, 0.0),),
+    ('CG2R63', 'CG2R61', 'NG2R61', 'SG2D1'): ((129.704, 0.0),),
+    ('SG2D1', 'NG2R61', 'CG2R61', 'CG2R63'): ((129.704, 0.0),),
+    ('CG2R63', 'CG2R61', 'NG2R67', 'SG2D1'): ((163.17600000000002, 0.0),),
+    ('SG2D1', 'NG2R67', 'CG2R61', 'CG2R63'): ((163.17600000000002, 0.0),),
+    ('CG2R63', 'CG2R62', 'NG2R61', 'SG2D1'): ((163.17600000000002, 0.0),),
+    ('SG2D1', 'NG2R61', 'CG2R62', 'CG2R63'): ((163.17600000000002, 0.0),),
+    ('CG2R63', 'CG2R62', 'NG2R67', 'SG2D1'): ((163.17600000000002, 0.0),),
+    ('SG2D1', 'NG2R67', 'CG2R62', 'CG2R63'): ((163.17600000000002, 0.0),),
+    ('CG2R63', 'NG2R61', 'NG2R61', 'SG2D1'): ((351.456, 0.0),),
+    ('SG2D1', 'NG2R61', 'NG2R61', 'CG2R63'): ((351.456, 0.0),),
+    ('CG2R63', 'NG2R61', 'NG2R62', 'SG2D1'): ((242.672, 0.0),),
+    ('SG2D1', 'NG2R62', 'NG2R61', 'CG2R63'): ((242.672, 0.0),),
+    ('CG2R63', 'NG2R61', 'NG2R67', 'SG2D1'): ((351.456, 0.0),),
+    ('SG2D1', 'NG2R67', 'NG2R61', 'CG2R63'): ((351.456, 0.0),),
+    ('CG2R63', 'NG2R61', 'NG2R61', 'SEGD1'): ((242.672, 0.0),),
+    ('SEGD1', 'NG2R61', 'NG2R61', 'CG2R63'): ((242.672, 0.0),),
+    ('CG2R64', 'NG2P1', 'NG2P1', 'CG2R61'): ((217.568, 0.0),),
+    ('CG2R61', 'NG2P1', 'NG2P1', 'CG2R64'): ((217.568, 0.0),),
+    ('CG2R64', 'NG2P1', 'NG2P1', 'CG2R62'): ((217.568, 0.0),),
+    ('CG2R62', 'NG2P1', 'NG2P1', 'CG2R64'): ((217.568, 0.0),),
+    ('CG2R64', 'NG2P1', 'NG2P1', 'CG2RC0'): ((217.568, 0.0),),
+    ('CG2RC0', 'NG2P1', 'NG2P1', 'CG2R64'): ((217.568, 0.0),),
+    ('CG2R64', 'CG2R61', 'NG2D1', 'NG2P1'): ((117.152, 0.0),),
+    ('NG2P1', 'NG2D1', 'CG2R61', 'CG2R64'): ((117.152, 0.0),),
+    ('CG2R64', 'NG2P1', 'NG2P1', 'NG2P1'): ((196.648, 0.0),),
+    ('NG2P1', 'NG2P1', 'NG2P1', 'CG2R64'): ((196.648, 0.0),),
+    ('CG2R64', 'HGP2', 'HGP2', 'NG2P1'): ((-4.184, 0.0),),
+    ('NG2P1', 'HGP2', 'HGP2', 'CG2R64'): ((-4.184, 0.0),),
+    ('CG2R64', 'CG2R62', 'NG2D1', 'NG2R61'): ((175.728, 0.0),),
+    ('NG2R61', 'NG2D1', 'CG2R62', 'CG2R64'): ((175.728, 0.0),),
+    ('CG2R64', 'CG2RC0', 'NG2D1', 'NG2R61'): ((175.728, 0.0),),
+    ('NG2R61', 'NG2D1', 'CG2RC0', 'CG2R64'): ((175.728, 0.0),),
+    ('CG2R64', 'CG2R61', 'NG2D1', 'NG2R62'): ((175.728, 0.0),),
+    ('NG2R62', 'NG2D1', 'CG2R61', 'CG2R64'): ((175.728, 0.0),),
+    ('CG2R64', 'CG2R61', 'NG2P1', 'NG2R62'): ((175.728, 0.0),),
+    ('NG2R62', 'NG2P1', 'CG2R61', 'CG2R64'): ((175.728, 0.0),),
+    ('CG2R64', 'CG2RC0', 'NG2R62', 'NG2S0'): ((92.048, 0.0),),
+    ('NG2S0', 'NG2R62', 'CG2RC0', 'CG2R64'): ((92.048, 0.0),),
+    ('CG2R64', 'CG2R61', 'NG2R60', 'NG2S1'): ((79.49600000000001, 0.0),),
+    ('NG2S1', 'NG2R60', 'CG2R61', 'CG2R64'): ((79.49600000000001, 0.0),),
+    ('CG2R64', 'CG2R62', 'NG2R62', 'NG2S1'): ((79.49600000000001, 0.0),),
+    ('NG2S1', 'NG2R62', 'CG2R62', 'CG2R64'): ((79.49600000000001, 0.0),),
+    ('CG2R64', 'CG2RC0', 'NG2R62', 'NG2S1'): ((167.36, 0.0),),
+    ('NG2S1', 'NG2R62', 'CG2RC0', 'CG2R64'): ((167.36, 0.0),),
+    ('CG2R64', 'CG2R61', 'NG2R62', 'NG2S3'): ((251.04000000000002, 0.0),),
+    ('NG2S3', 'NG2R62', 'CG2R61', 'CG2R64'): ((251.04000000000002, 0.0),),
+    ('CG2R64', 'CG2R62', 'NG2R62', 'NG2S3'): ((251.04000000000002, 0.0),),
+    ('NG2S3', 'NG2R62', 'CG2R62', 'CG2R64'): ((251.04000000000002, 0.0),),
+    ('CG2R64', 'CG2RC0', 'NG2R62', 'NG2S3'): ((167.36, 0.0),),
+    ('NG2S3', 'NG2R62', 'CG2RC0', 'CG2R64'): ((167.36, 0.0),),
+    ('CG2R64', 'NG2R61', 'NG2R62', 'NG2S3'): ((167.36, 0.0),),
+    ('NG2S3', 'NG2R62', 'NG2R61', 'CG2R64'): ((167.36, 0.0),),
+    ('CG2R64', 'NG2R62', 'NG2R62', 'NG2S3'): ((167.36, 0.0),),
+    ('NG2S3', 'NG2R62', 'NG2R62', 'CG2R64'): ((167.36, 0.0),),
+    ('CG2R64', 'CG2R62', 'NG2R62', 'NG301'): ((167.36, 0.0),),
+    ('NG301', 'NG2R62', 'CG2R62', 'CG2R64'): ((167.36, 0.0),),
+    ('CG2R64', 'CG2RC0', 'NG2R62', 'NG301'): ((167.36, 0.0),),
+    ('NG301', 'NG2R62', 'CG2RC0', 'CG2R64'): ((167.36, 0.0),),
+    ('CG2R64', 'NG2R61', 'NG2R62', 'NG301'): ((167.36, 0.0),),
+    ('NG301', 'NG2R62', 'NG2R61', 'CG2R64'): ((167.36, 0.0),),
+    ('CG2R64', 'CG2R62', 'NG2R62', 'NG311'): ((200.832, 0.0),),
+    ('NG311', 'NG2R62', 'CG2R62', 'CG2R64'): ((200.832, 0.0),),
+    ('CG2R64', 'CG2RC0', 'NG2R62', 'NG311'): ((209.20000000000002, 0.0),),
+    ('NG311', 'NG2R62', 'CG2RC0', 'CG2R64'): ((209.20000000000002, 0.0),),
+    ('CG2R64', 'NG2R61', 'NG2R62', 'NG311'): ((167.36, 0.0),),
+    ('NG311', 'NG2R62', 'NG2R61', 'CG2R64'): ((167.36, 0.0),),
+    ('NG2O1', 'OG2N1', 'OG2N1', 'CG324'): ((224.2624, 0.0),),
+    ('CG324', 'OG2N1', 'OG2N1', 'NG2O1'): ((224.2624, 0.0),),
+    ('NG2O1', 'OG2N1', 'OG2N1', 'CG334'): ((212.5472, 0.0),),
+    ('CG334', 'OG2N1', 'OG2N1', 'NG2O1'): ((212.5472, 0.0),),
+    ('NG2S3', 'HGP4', 'HGP4', 'CG2R61'): ((-10.46, 0.0),),
+    ('CG2R61', 'HGP4', 'HGP4', 'NG2S3'): ((-10.46, 0.0),),
+    ('NG2S3', 'HGP4', 'HGP4', 'CG2R64'): ((37.656, 0.0),),
+    ('CG2R64', 'HGP4', 'HGP4', 'NG2S3'): ((37.656, 0.0),),
+    ('CC', None, None, 'CTD1'): ((401.664, 0.0),),
+    ('CTD1', None, None, 'CC'): ((401.664, 0.0),),
+    ('O', 'CTD1', 'NH2', 'CC'): ((188.28, 0.0),),
+    ('CC', 'NH2', 'CTD1', 'O'): ((188.28, 0.0),),
+    ('O', 'NH2', 'CTD1', 'CC'): ((188.28, 0.0),),
+    ('CC', 'CTD1', 'NH2', 'O'): ((188.28, 0.0),),
+    ('N', 'C', 'CPD1', 'CP3'): ((0.0, 0.0),),
+    ('CP3', 'CPD1', 'C', 'N'): ((0.0, 0.0),),
+    ('O', 'CPD1', 'NH2', 'CC'): ((188.28, 0.0),),
+    ('CC', 'NH2', 'CPD1', 'O'): ((188.28, 0.0),),
+    ('O', 'NH2', 'CPD1', 'CC'): ((188.28, 0.0),),
+    ('CC', 'CPD1', 'NH2', 'O'): ((188.28, 0.0),),
+    ('CD', 'CC1A', 'O', 'HR1'): ((58.576, 0.0),),
+    ('HR1', 'O', 'CC1A', 'CD'): ((58.576, 0.0),),
+    ('CPB', 'CPA', 'NPH', 'CPA'): ((87.02720000000001, 0.0),),
+    ('CPA', 'NPH', 'CPA', 'CPB'): ((87.02720000000001, 0.0),),
+    ('CPB', None, None, 'CE1'): ((376.56, 0.0),),
+    ('CE1', None, None, 'CPB'): ((376.56, 0.0),),
+    ('CT2', None, None, 'CPB'): ((376.56, 0.0),),
+    ('CPB', None, None, 'CT2'): ((376.56, 0.0),),
+    ('CT3', None, None, 'CPB'): ((376.56, 0.0),),
+    ('CPB', None, None, 'CT3'): ((376.56, 0.0),),
+    ('HA', 'CPA', 'CPA', 'CPM'): ((123.00959999999999, 0.0),),
+    ('CPM', 'CPA', 'CPA', 'HA'): ((123.00959999999999, 0.0),),
+    ('NPH', 'CPA', 'CPA', 'FE'): ((574.8816, 0.0),),
+    ('FE', 'CPA', 'CPA', 'NPH'): ((574.8816, 0.0),),
+    ('NPH', 'CPA', 'CPB', 'CPB'): ((169.87040000000002, 0.0),),
+    ('CPB', 'CPB', 'CPA', 'NPH'): ((169.87040000000002, 0.0),),
+    ('NPH', 'CPA', 'CPM', 'CPA'): ((76.5672, 0.0),),
+    ('CPA', 'CPM', 'CPA', 'NPH'): ((76.5672, 0.0),),
+    ('NPH', 'CPM', 'CPB', 'CPA'): ((136.81680000000003, 0.0),),
+    ('CPA', 'CPB', 'CPM', 'NPH'): ((136.81680000000003, 0.0),),
+    ('CT3', 'CD', 'O', 'HR1'): ((117.152, 3.141592653589793),),
+    ('HR1', 'O', 'CD', 'CT3'): ((117.152, 3.141592653589793),),
+    ('CT2', 'CD', 'O', 'HR1'): ((117.152, 3.141592653589793),),
+    ('HR1', 'O', 'CD', 'CT2'): ((117.152, 3.141592653589793),),
+    ('CA', 'CD', 'O', 'HR1'): ((58.576, 3.141592653589793),),
+    ('HR1', 'O', 'CD', 'CA'): ((58.576, 3.141592653589793),),
+    ('CG2D1O', 'CG2D1O', 'NG311', 'HGA4'): ((-10.75288, 0.0),),
+    ('HGA4', 'NG311', 'CG2D1O', 'CG2D1O'): ((-10.75288, 0.0),),
+    ('CG2D1O', 'CG2D1O', 'NG2D1', 'HGA4'): ((57.57184, 0.0),),
+    ('HGA4', 'NG2D1', 'CG2D1O', 'CG2D1O'): ((57.57184, 0.0),),
+    ('CG2DC1', 'CG321', 'NG2D1', 'HGA4'): ((29.371679999999998, 0.0),),
+    ('HGA4', 'NG2D1', 'CG321', 'CG2DC1'): ((29.371679999999998, 0.0),),
+    ('CG2DC1', 'CG321', 'CG321', 'NG2D1'): ((502.08000000000004, 0.0),),
+    ('NG2D1', 'CG321', 'CG321', 'CG2DC1'): ((502.08000000000004, 0.0),),
+    ('CG2O5', 'CG2DC1', 'CG321', 'OG2D3'): ((368.192, 0.0),),
+    ('OG2D3', 'CG321', 'CG2DC1', 'CG2O5'): ((368.192, 0.0),),
+    ('CG2O5', 'CG2DC1', 'CG311', 'OG2D3'): ((368.192, 0.0),),
+    ('OG2D3', 'CG311', 'CG2DC1', 'CG2O5'): ((368.192, 0.0),),
+    ('CG2O3', 'OG2D2', 'OG2D2', 'CG3C51'): ((401.664, 0.0),),
+    ('CG3C51', 'OG2D2', 'OG2D2', 'CG2O3'): ((401.664, 0.0),),
+    ('CG2DC1', 'CG2O5', 'CG2R52', 'CG251O'): ((401.664, 0.0),),
+    ('CG251O', 'CG2R52', 'CG2O5', 'CG2DC1'): ((401.664, 0.0),),
+    ('CG251O', 'NG2D1', 'CG3C51', 'CG2R53'): ((368.192, 0.0),),
+    ('CG2R53', 'CG3C51', 'NG2D1', 'CG251O'): ((368.192, 0.0),),
+    ('CG2R52', 'NG2R50', 'CG3C50', 'CG321'): ((368.192, 0.0),),
+    ('CG321', 'CG3C50', 'NG2R50', 'CG2R52'): ((368.192, 0.0),),
+    ('CG2R52', 'NG2R50', 'CG3RC1', 'CG2DC1'): ((368.192, 0.0),),
+    ('CG2DC1', 'CG3RC1', 'NG2R50', 'CG2R52'): ((368.192, 0.0),),
+    ('CG2R52', 'NG2R50', 'CG3C51', 'CG2DC1'): ((368.192, 0.0),),
+    ('CG2DC1', 'CG3C51', 'NG2R50', 'CG2R52'): ((368.192, 0.0),),
+    ('NG2R50', 'CG2R52', 'CG3RC1', 'NI1P'): ((574.8816, 0.0),),
+    ('NI1P', 'CG3RC1', 'CG2R52', 'NG2R50'): ((574.8816, 0.0),),
+    ('NG2R50', 'CG3C51', 'CG2R52', 'NI1P'): ((574.8816, 0.0),),
+    ('NI1P', 'CG2R52', 'CG3C51', 'NG2R50'): ((574.8816, 0.0),),
+    ('NG2D1', 'CG251O', 'CG251O', 'NI1P'): ((574.8816, 0.0),),
+    ('NI1P', 'CG251O', 'CG251O', 'NG2D1'): ((574.8816, 0.0),),
+    ('C', 'CT3', 'N', 'O'): ((297.064, 0.0),),
+    ('O', 'N', 'CT3', 'C'): ((297.064, 0.0),),
+    ('CG2O1', 'CG321', 'NH1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NH1', 'CG321', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG2D1O', 'NH1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NH1', 'CG2D1O', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG3C51', 'NH1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NH1', 'CG3C51', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG311', 'NH1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NH1', 'CG311', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG3C50', 'NH1', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'NH1', 'CG3C50', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG321', 'NH1', 'SG2D1'): ((277.7330832, 0.0),),
+    ('SG2D1', 'NH1', 'CG321', 'CG2O1'): ((277.7330832, 0.0),),
+    ('CG2O1', 'CG3C51', 'N', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'N', 'CG3C51', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('N', 'CG2O1', 'CP1', 'CP3'): ((0.0, 0.0),),
+    ('CP3', 'CP1', 'CG2O1', 'N'): ((0.0, 0.0),),
+    ('CG2O1', 'CG311', 'N', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'N', 'CG311', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG321', 'N', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'N', 'CG321', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG2D1O', 'N', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'N', 'CG2D1O', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG321', 'N', 'SG2D1'): ((502.08000000000004, 0.0),),
+    ('SG2D1', 'N', 'CG321', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('CG2O1', 'CG3C50', 'N', 'OG2D1'): ((502.08000000000004, 0.0),),
+    ('OG2D1', 'N', 'CG3C50', 'CG2O1'): ((502.08000000000004, 0.0),),
+    ('NG2S0', 'C', 'CG3C51', 'CG3C52'): ((0.0, 0.0),),
+    ('CG3C52', 'CG3C51', 'C', 'NG2S0'): ((0.0, 0.0),),
+    ('NG2S0', 'C', 'CG3C50', 'CG3C52'): ((0.0, 0.0),),
+    ('CG3C52', 'CG3C50', 'C', 'NG2S0'): ((0.0, 0.0),),
+    ('NG2S1', 'C', 'CG311', 'HGP1'): ((83.68, 0.0),),
+    ('HGP1', 'CG311', 'C', 'NG2S1'): ((83.68, 0.0),),
+    ('NG2S1', 'C', 'CG2D1O', 'HGP1'): ((83.68, 0.0),),
+    ('HGP1', 'CG2D1O', 'C', 'NG2S1'): ((83.68, 0.0),),
+    ('NG2S1', 'C', 'CG3C51', 'HGP1'): ((83.68, 0.0),),
+    ('HGP1', 'CG3C51', 'C', 'NG2S1'): ((83.68, 0.0),),
+    ('NG2S0', 'C', 'CG321', 'CG321'): ((0.0, 0.0),),
+    ('CG321', 'CG321', 'C', 'NG2S0'): ((0.0, 0.0),),
+    ('NG2S0', 'C', 'CG311', 'CG331'): ((0.0, 0.0),),
+    ('CG331', 'CG311', 'C', 'NG2S0'): ((0.0, 0.0),),
+    ('CAP', None, None, 'NH2'): ((41.84, 0.0),),
+    ('NH2', None, None, 'CAP'): ((41.84, 0.0),),
+    ('H', 'H', 'NH2', 'CAP'): ((7.9496, 3.141592653589793),),
+    ('CAP', 'NH2', 'H', 'H'): ((7.9496, 3.141592653589793),),
+    ('HP', None, None, 'CAP'): ((62.760000000000005, 0.0),),
+    ('CAP', None, None, 'HP'): ((62.760000000000005, 0.0),),
+    ('FA', 'CAP', 'CAP', 'CAP'): ((7.9496, 0.0),),
+    ('CAP', 'CAP', 'CAP', 'FA'): ((7.9496, 0.0),),
+    ('CT3', 'CAP', 'CAP', 'CAP'): ((7.9496, 0.0),),
+    ('CAP', 'CAP', 'CAP', 'CT3'): ((7.9496, 0.0),),
+    ('CT2', 'CAP', 'CAP', 'CAP'): ((7.9496, 0.0),),
+    ('CAP', 'CAP', 'CAP', 'CT2'): ((7.9496, 0.0),),
+    ('CAP', 'CD', 'O', 'HR1'): ((58.576, 3.141592653589793),),
+    ('HR1', 'O', 'CD', 'CAP'): ((58.576, 3.141592653589793),),
+    ('COA', 'CAP', 'CT3', 'OCA'): ((125.52000000000001, 0.0),),
+    ('OCA', 'CT3', 'CAP', 'COA'): ((125.52000000000001, 0.0),),
+    ('COA', 'CAP', 'NH2', 'OCA'): ((125.52000000000001, 0.0),),
+    ('OCA', 'NH2', 'CAP', 'COA'): ((125.52000000000001, 0.0),),
+    ('CAP', 'CAP', 'CAP', 'COA'): ((125.52000000000001, 0.0),),
+    ('COA', 'CAP', 'CAP', 'CAP'): ((125.52000000000001, 0.0),),
+    ('CAP', 'CAP', 'CAP', 'CA'): ((125.52000000000001, 0.0),),
+    ('CA', 'CAP', 'CAP', 'CAP'): ((125.52000000000001, 0.0),),
+    ('CAP', 'CAP', 'CAP', 'CN'): ((125.52000000000001, 0.0),),
+    ('CN', 'CAP', 'CAP', 'CAP'): ((125.52000000000001, 0.0),),
+    ('NR1', 'CPH1', 'CPH2', 'CN7B'): ((2.5104, 0.0),),
+    ('CN7B', 'CPH2', 'CPH1', 'NR1'): ((2.5104, 0.0),),
+    ('NR1', 'CPH2', 'CPH1', 'CN7B'): ((2.5104, 0.0),),
+    ('CN7B', 'CPH1', 'CPH2', 'NR1'): ((2.5104, 0.0),),
+    ('NN2G', 'CN4', 'CN1', 'HN2'): ((3.3472000000000004, 0.0),),
+    ('HN2', 'CN1', 'CN4', 'NN2G'): ((3.3472000000000004, 0.0),),
+    ('CN4', 'NN2G', 'NN3I', 'HN3'): ((163.17600000000002, 0.0),),
+    ('HN3', 'NN3I', 'NN2G', 'CN4'): ((163.17600000000002, 0.0),),
+    ('CN1', 'NN3G', 'CN5G', 'ON5'): ((230.12, 0.0),),
+    ('ON5', 'CN5G', 'NN3G', 'CN1'): ((230.12, 0.0),),
+    ('CN2', 'NN2C', 'CN3', 'NN1C'): ((376.56, 0.0),),
+    ('NN1C', 'CN3', 'NN2C', 'CN2'): ((376.56, 0.0),),
+    ('NNG', None, None, 'CNG'): ((167.36, 0.0),),
+    ('CNG', None, None, 'NNG'): ((167.36, 0.0),),
+    ('C', 'O', 'CT2', 'NH1'): ((502.08000000000004, 0.0),),
+    ('NH1', 'CT2', 'O', 'C'): ((502.08000000000004, 0.0),),
+    ('CC', 'O', 'CT2', 'N'): ((502.08000000000004, 0.0),),
+    ('N', 'CT2', 'O', 'CC'): ((502.08000000000004, 0.0),),
+    ('N', 'CT2', 'CT2', 'CC'): ((0.0, 0.0),),
+    ('CC', 'CT2', 'CT2', 'N'): ((0.0, 0.0),),
+    ('N', 'CT2', 'CT2P', 'CC'): ((0.0, 0.0),),
+    ('CC', 'CT2P', 'CT2', 'N'): ((0.0, 0.0),),
+    ('CN3', 'CN3C', 'CN8', 'HN6'): ((62.760000000000005, 0.0),),
+    ('HN6', 'CN8', 'CN3C', 'CN3'): ((62.760000000000005, 0.0),),
+    ('HN3B', None, None, 'CN3'): ((62.760000000000005, 0.0),),
+    ('CN3', None, None, 'HN3B'): ((62.760000000000005, 0.0),),
+    ('HN3B', None, None, 'CN3A'): ((54.392, 0.0),),
+    ('CN3A', None, None, 'HN3B'): ((54.392, 0.0),),
+    ('HN3B', None, None, 'CN3B'): ((54.392, 0.0),),
+    ('CN3B', None, None, 'HN3B'): ((54.392, 0.0),),
+    ('HN2', 'CN3', 'CN3B', 'NN2'): ((209.20000000000002, 0.0),),
+    ('NN2', 'CN3B', 'CN3', 'HN2'): ((209.20000000000002, 0.0),),
+    ('HN1', 'HN1', 'CN1A', 'NN1'): ((-20.92, 0.0),),
+    ('NN1', 'CN1A', 'HN1', 'HN1'): ((-20.92, 0.0),),
+    ('ON1', None, None, 'CN1A'): ((167.36, 0.0),),
+    ('CN1A', None, None, 'ON1'): ((167.36, 0.0),),
+    ('HN3', None, None, 'CN3C'): ((221.752, 0.0),),
+    ('CN3C', None, None, 'HN3'): ((221.752, 0.0),),
+    ('HN6', None, None, 'CN3C'): ((221.752, 0.0),),
+    ('CN3C', None, None, 'HN6'): ((221.752, 0.0),),
+    ('HN8', 'CN3', 'CN3', 'CN8'): ((75.312, 0.0),),
+    ('CN8', 'CN3', 'CN3', 'HN8'): ((75.312, 0.0),),
+    ('PX', 'OX1', 'OX1', 'ON2'): ((334.72, 0.0),),
+    ('ON2', 'OX1', 'OX1', 'PX'): ((334.72, 0.0),),
+    ('PX', 'OX1', 'SX', 'ON2'): ((334.72, 0.0),),
+    ('ON2', 'SX', 'OX1', 'PX'): ((334.72, 0.0),),
+    ('PX', 'SX', 'OX1', 'ON2'): ((334.72, 0.0),),
+    ('ON2', 'OX1', 'SX', 'PX'): ((334.72, 0.0),),
+    ('PX', 'SX', 'SX', 'ON2'): ((334.72, 0.0),),
+    ('ON2', 'SX', 'SX', 'PX'): ((334.72, 0.0),),
+    ('NN3A', 'CN2D', 'NN3A', 'CN2'): ((334.72, 0.0),),
+    ('CN2', 'NN3A', 'CN2D', 'NN3A'): ((334.72, 0.0),),
+    ('NN3A', 'CN2D', 'NN3A', 'CN5'): ((334.72, 0.0),),
+    ('CN5', 'NN3A', 'CN2D', 'NN3A'): ((334.72, 0.0),),
+    ('CN5', 'CN2', 'NN3A', 'CN2D'): ((334.72, 0.0),),
+    ('CN2D', 'NN3A', 'CN2', 'CN5'): ((334.72, 0.0),),
+    ('NG2S1', 'C', 'CG321', 'HGP1'): ((83.68, 0.0),),
+    ('HGP1', 'CG321', 'C', 'NG2S1'): ((83.68, 0.0),),
+    ('CC2O1', 'CT1', 'NC2D1', 'OC2D1'): ((502.08000000000004, 0.0),),
+    ('OC2D1', 'NC2D1', 'CT1', 'CC2O1'): ((502.08000000000004, 0.0),),
+    ('CC', 'OS', 'NH2', 'OB'): ((502.08000000000004, 0.0),),
+    ('OB', 'NH2', 'OS', 'CC'): ((502.08000000000004, 0.0),),
+    ('CC2O2', 'CC312', 'OC2D2', 'OC2D2'): ((401.664, 0.0),),
+    ('OC2D2', 'OC2D2', 'CC312', 'CC2O2'): ((401.664, 0.0),),
+    ('CC2O1', 'CT3', 'NC2D1', 'OC2D1'): ((502.08000000000004, 0.0),),
+    ('OC2D1', 'NC2D1', 'CT3', 'CC2O1'): ((502.08000000000004, 0.0),),
+    ('CC2O1', 'CC331', 'NC2D1', 'NC2'): ((188.28, 0.0),),
+    ('NC2', 'NC2D1', 'CC331', 'CC2O1'): ((188.28, 0.0),),
+    ('CC2O1', 'HCR1', 'NC2D1', 'OC2D1'): ((188.28, 0.0),),
+    ('OC2D1', 'NC2D1', 'HCR1', 'CC2O1'): ((188.28, 0.0),),
+    ('CC2O1', 'CT2', 'NC2D1', 'OC2D1'): ((188.28, 0.0),),
+    ('OC2D1', 'NC2D1', 'CT2', 'CC2O1'): ((188.28, 0.0),),
+    ('NC2D1', 'CC2O1', 'CC3152', 'HCP1'): ((83.68, 0.0),),
+    ('HCP1', 'CC3152', 'CC2O1', 'NC2D1'): ((83.68, 0.0),),
+    ('NC2D1', 'CC2O1', 'CC322', 'HCP1'): ((83.68, 0.0),),
+    ('HCP1', 'CC322', 'CC2O1', 'NC2D1'): ((83.68, 0.0),),
+    ('CC2O2', 'CC3163', 'OC301', 'OC2D2'): ((259.408, 0.0),),
+    ('OC2D2', 'OC301', 'CC3163', 'CC2O2'): ((259.408, 0.0),),
+    ('CC2O2', 'CC3261', 'OC2D2', 'OC2D2'): ((401.664, 0.0),),
+    ('OC2D2', 'OC2D2', 'CC3261', 'CC2O2'): ((401.664, 0.0),),
+    ('CC2O1', 'CC312', 'NC2D1', 'OC2D1'): ((188.28, 0.0),),
+    ('OC2D1', 'NC2D1', 'CC312', 'CC2O1'): ((188.28, 0.0),),
+    ('CC2O1', 'CC322', 'NC2D1', 'OC2D1'): ((188.28, 0.0),),
+    ('OC2D1', 'NC2D1', 'CC322', 'CC2O1'): ((188.28, 0.0),),
+    ('CC2O1', 'CP1', 'NC2D1', 'OC2D1'): ((188.28, 0.0),),
+    ('OC2D1', 'NC2D1', 'CP1', 'CC2O1'): ((188.28, 0.0),),
+    ('CC', 'NH1', 'CP2', 'O'): ((376.56, 0.0),),
+    ('O', 'CP2', 'NH1', 'CC'): ((376.56, 0.0),),
+    ('NH1', None, None, 'HCA1'): ((83.68, 0.0),),
+    ('HCA1', None, None, 'NH1'): ((83.68, 0.0),),
+    ('NC2D1', 'CC2O1', 'CC311D', 'HCP1'): ((83.68, 0.0),),
+    ('HCP1', 'CC311D', 'CC2O1', 'NC2D1'): ((83.68, 0.0),),
+    ('NC2D1', 'CC2O1', 'CC3162', 'HCP1'): ((83.68, 0.0),),
+    ('HCP1', 'CC3162', 'CC2O1', 'NC2D1'): ((83.68, 0.0),),
+    ('CC2O1', 'NC2D1', 'CC321', 'OC2D1'): ((188.28, 0.0),),
+    ('OC2D1', 'CC321', 'NC2D1', 'CC2O1'): ((188.28, 0.0),),
+    ('CC2O1', 'CC321', 'NC2D1', 'OC2D1'): ((188.28, 0.0),),
+    ('OC2D1', 'NC2D1', 'CC321', 'CC2O1'): ((188.28, 0.0),),
+    ('NHL', None, None, 'H'): ((83.68, 0.0),),
+    ('H', None, None, 'NHL'): ((83.68, 0.0),),
+    ('CL', None, None, 'CTL2'): ((401.664, 0.0),),
+    ('CTL2', None, None, 'CL'): ((401.664, 0.0),),
+    ('C', 'O', 'NH1', 'CTL2'): ((401.664, 0.0),),
+    ('CTL2', 'NH1', 'O', 'C'): ((401.664, 0.0),),
+    ('CC2O1', 'CTL2', 'NC2D1', 'OC2D1'): ((502.08000000000004, 0.0),),
+    ('OC2D1', 'NC2D1', 'CTL2', 'CC2O1'): ((502.08000000000004, 0.0),),
+    ('C', 'CT1', 'O', 'OSL'): ((259.408, 0.0),),
+    ('OSL', 'O', 'CT1', 'C'): ((259.408, 0.0),),
+    ('C', 'CTL2', 'O', 'OSL'): ((259.408, 0.0),),
+    ('OSL', 'O', 'CTL2', 'C'): ((259.408, 0.0),),
+    ('N1', 'HNT1', 'HNT1', 'CNT1'): ((145.6032, 0.0),),
+    ('CNT1', 'HNT1', 'HNT1', 'N1'): ((145.6032, 0.0),),
+}
 
-residue_order = {'ALA': 0, 'ARG': 1, 'ASN': 2, 'ASP': 3, 'CYS': 4, 'GLN': 5, 'GLU': 6, 'GLY': 7, 'HSD': 8, 'HSE': 9, 'HSP': 10, 'ILE': 11, 'LEU': 12, 'LYS': 13, 'MET': 14, 'PHE': 15, 'PRO': 16, 'SER': 17, 'THR': 18, 'TRP': 19, 'TYR': 20, 'VAL': 21, 'ALAD': 22, 'CYM': 23, 'GUA': 24, 'ADE': 25, 'CYT': 26, 'THY': 27, 'URA': 28, 'AGLCA': 29, 'BGLCA': 30, 'BGLCA0': 31, 'AIDOA': 32, 'BIDOA': 33, 'AGLCNA': 34, 'BGLCNA': 35, 'BGLCN0': 36, 'AGALNA': 37, 'BGALNA': 38, 'ANE5AC': 39, 'BNE5AC': 40, 'ALLOSE': 41, 'PSICOS': 42, 'LPPC': 43, 'DLPC': 44, 'DLPE': 45, 'DLPS': 46, 'DLPA': 47, 'DLPG': 48, 'DMPC': 49, 'DMPE': 50, 'DMPS': 51, 'DMPA': 52, 'DMPG': 53, 'DPPC': 54, 'DPPE': 55, 'DPPS': 56, 'DPPA': 57, 'DPPG': 58, 'DSPC': 59, 'DSPE': 60, 'DSPS': 61, 'DSPA': 62, 'DSPG': 63, 'DOPC': 64, 'DOPE': 65, 'DOPS': 66, 'DOPA': 67, 'DOPG': 68, 'POPC': 69, 'POPE': 70, 'POPS': 71, 'POPA': 72, 'POPG': 73, 'SAPC': 74, 'SDPC': 75, 'SOPC': 76, 'DAPC': 77, 'ACET': 78, 'PROA': 79, 'GUAN': 80, 'MGUA': 81, 'GLYN': 82, 'ACEH': 83, 'FORM': 84, 'ACEM': 85, 'PRAM': 86, 'NMA': 87, 'AANM': 88, 'APNH': 89, 'PDIP': 90, 'PNH2': 91, 'CO3': 92, 'AALD': 93, 'PALD': 94, 'CALD': 95, 'BALD': 96, '4AP2': 97, '3APY': 98, '34AP': 99, '3CPY': 100, '3FLP': 101, '3ALP': 102, '3HOP': 103, '3MEP': 104, '3ETP': 105, '3BPY': 106, '3CYP': 107, '3ACP': 108, '3NAP': 109, '3CAP': 110, '3PHP': 111, '3BNP': 112, 'MAS': 113, 'ETAC': 114, 'MPRO': 115, 'ACHO': 116, 'GLYC': 117, 'AAPM': 118, 'MBUT': 119, 'CSAD': 120, 'CSGU': 121, 'CSTH': 122, 'CSCY': 123, 'CNAD': 124, 'CNGU': 125, 'CNTH': 126, 'CNT1': 127, 'CNT2': 128, 'CNT3': 129, 'CNCY': 130, 'THFI': 131, 'THMI': 132, 'TADE': 133, 'TCYT': 134, 'TGUA': 135, 'TTHY': 136, 'TURA': 137, 'THAO': 138, 'NUSA': 139, 'NUSG': 140, 'NUSC': 141, 'NUST': 142, 'NUSU': 143, 'RNUS': 144, 'RNUA': 145, 'RNUG': 146, 'RNUC': 147, 'NUCL': 148, 'NADE': 149, 'NTHY': 150, 'NIC': 151, 'NICH': 152, 'AMP': 153, 'ADP': 154, 'ATP': 155, 'NAD': 156, 'NADH': 157, 'NADP': 158, 'NDPH': 159, 'MAM1': 160, 'SAH': 161, 'BF6': 162, 'BF7': 163, 'BCA': 164, 'C36': 165, 'C37': 166, 'C3C': 167, 'PRAL': 168, 'UREA': 169, 'MGU1': 170, 'MGU2': 171, 'HDZ1': 172, 'HDZ2': 173, 'CA': 174, 'DCA': 175, 'LCA': 176, 'CDCA': 177, 'UDCA': 178, 'GA': 179, 'BAB1': 180, 'FBIB': 181, '2PDO': 182, 'ACO': 183, 'IPAA': 184, 'AMOP': 185, '2MPA': 186, '2AMP': 187, '3AMP': 188, '2AMF': 189, 'GABD': 190, 'AMOL': 191, '9MAD': 192, '1MTH': 193, 'FORA': 194, 'BTON': 195, 'CHON': 196, 'DMTT': 197, 'DMCB': 198, 'DECB': 199, 'FORH': 200, 'DMA': 201, 'DMF': 202, 'MRDN': 203, 'MEOI': 204, 'OIRD': 205, 'BAB2': 206, 'DMCA': 207, 'DECA': 208, 'URAC': 209, '2PYO': 210, 'HDZ1B': 211, 'PHMK': 212, 'PHEK': 213, 'BEON': 214, 'AMDN': 215, 'BAMI': 216, 'PNTM': 217, 'MHYO': 218, 'OIHY': 219, 'MOET': 220, 'MOBU': 221, 'MTDO': 222, 'AMET': 223, 'NIME': 224, 'NIPR': 225, 'AZDO': 226, 'ZOIC': 227, 'MBOA': 228, 'YTHY': 229, 'RIN': 230, 'YTS2': 231, 'YT4S': 232, 'YT2S': 233, 'TC243C': 234, '4PYO': 235, '1PH4PO': 236, '21QU': 237, '1PH2PO': 238, '3PHURA': 239, 'URA2S': 240, '3PH2SR': 241, 'URA4S': 242, '3PH4SR': 243, 'URA24S': 244, '3PH24S': 245, '43HPY': 246, '43PPY': 247, '43HSPY': 248, '43HSPP': 249, '4O2SM': 250, 'NZAD': 251, 'NACT': 252, 'CO31': 253, 'GBL': 254, 'B2FO': 255, 'A2FO': 256, 'MT2A': 257, 'DH3T': 258, 'EEPI': 259, 'PYO2B': 260, 'PYO3B': 261, 'PYO2F': 262, 'PYO3F': 263, 'BTMC': 264, 'BM6A': 265, 'CBHH': 266, 'WEI1': 267, 'WEI2': 268, 'MSCH': 269, 'WEI3': 270, 'INCA': 271, 'TICA': 272, 'GTPG': 273, 'GTGN': 274, 'GTSS': 275, 'GTNS': 276, '2OXT': 277, '3OXT': 278, 'PRF': 279, 'B2SU': 280, 'B4SU': 281, 'B52U': 282, 'BH2U': 283, 'BMDU': 284, 'B5HU': 285, 'BMOU': 286, 'B3MU': 287, 'BCYU': 288, 'BPSU': 289, 'B1MP': 290, 'B3MP': 291, 'BSAU': 292, 'B5AU': 293, 'BU8U': 294, 'BSEU': 295, 'B5DU': 296, 'BSCU': 297, 'BIAU': 298, 'BISU': 299, 'B5CU': 300, 'BOCU': 301, 'B70U': 302, 'BBCU': 303, 'BHCU': 304, 'BCMU': 305, 'BOAU': 306, 'BOEU': 307, 'B3AU': 308, 'B13P': 309, 'B5TU': 310, 'BSTU': 311, 'BGAU': 312, 'BGCU': 313, 'B2SC': 314, 'B5MC': 315, 'BHMC': 316, 'B5FC': 317, 'B4MC': 318, 'B4AC': 319, 'B3MC': 320, 'B1PC': 321, 'B3PC': 322, 'B6MA': 323, 'B2MA': 324, 'B8MA': 325, 'BINO': 326, 'B1MI': 327, 'BSMA': 328, 'B6AA': 329, 'B1MA': 330, 'B6IA': 331, 'BHIA': 332, 'BMIA': 333, 'BSIA': 334, 'BHNA': 335, 'B26A': 336, 'B66A': 337, 'BT6A': 338, 'B12A': 339, 'B6GA': 340, 'B1MG': 341, 'B2MG': 342, 'B7MG': 343, 'B27G': 344, 'BDCG': 345, 'BRCG': 346, 'BDAG': 347, 'BQUG': 348, 'BEQG': 349, 'BDWG': 350, 'BIMG': 351, 'BIWG': 352, 'BMWG': 353, 'BYYG': 354, 'BHWG': 355, 'BPBG': 356, 'BBUG': 357, '7MIP': 358, 'M6PA': 359, 'MOAC': 360, '5FOP': 361, 'PESU': 362, 'CMBZ': 363, 'PRNC': 364, 'BZHA': 365, 'MOAT': 366, 'MOAE': 367, 'MPYU': 368, 'HPAT': 369, 'BZAC': 370, '3PRU': 371, 'PMMU': 372, 'BZAA': 373, '12MU': 374, 'HPME': 375, 'OEBZ': 376, 'ATBZ': 377, 'PYMU': 378, 'ACBZ': 379, 'NMGN': 380, 'NMCY': 381, 'MMMU': 382, 'NMGI': 383, 'MEBZ': 384, 'AMBA': 385, 'NCYP': 386, 'PNCP': 387, 'BK2C': 388, 'BR2C': 389, 'BM2G': 390, 'BN2G': 391, 'FLMO': 392, 'FLMR': 393, 'FLVO': 394, 'FLVR': 395, 'RFVO': 396, 'RFVR': 397, 'FMNO': 398, 'FMNR': 399, 'FAD': 400, 'FADR': 401, 'ABMB': 402, 'ABEB': 403, 'ABBM': 404, 'ABNB': 405, 'ABSB': 406, 'ASBB': 407, 'SM002': 408, 'SM005': 409, 'SM011': 410, 'SM013': 411, 'SM016': 412, 'SM018': 413, 'SM019': 414, 'SM021': 415, 'SM022': 416, 'SM025': 417, 'SM027': 418, 'SM030': 419, 'SM031': 420, 'SM038': 421, 'SM040': 422, 'SM041': 423, 'SM043': 424, 'SM044': 425, 'SM045': 426, 'SM046': 427, 'SM047': 428, 'SM049': 429, 'SM050': 430, 'SM051': 431, 'SM057': 432, 'SM058': 433, 'SM060': 434, 'SM061': 435, 'SM064': 436, 'SM068': 437, 'SM072': 438, 'SM075': 439, 'SM077': 440, 'SM084': 441, 'SM085': 442, 'SM086': 443, 'SM087': 444, 'SM088': 445, 'SM092': 446, 'SM098': 447, 'SM099': 448, 'SM100': 449, 'SM101': 450, 'SM102': 451, 'SM103': 452, 'SM106': 453, 'SM108': 454, 'SM109': 455, 'SM110': 456, 'SM111': 457, 'SM116': 458, 'SM117': 459, 'SM118': 460, 'SM127': 461, 'SM128': 462, 'SM132': 463, 'SM134': 464, 'SM135': 465, 'SM137': 466, 'SM143': 467, 'SM144': 468, 'SM169': 469, 'SM172': 470, 'SM173': 471, 'SM174': 472, 'SM176': 473, 'SM179': 474, 'SM180': 475, 'SM181': 476, 'SM185': 477, 'SM187': 478, 'SM189': 479, 'SM194': 480, 'SM199': 481, 'SM213': 482, 'SM214': 483, 'SM215': 484, 'SM216': 485, 'SM218': 486, 'SM221': 487, 'SM224': 488, 'SM227': 489, 'SM233': 490, 'SM234': 491, 'SM237': 492, 'SM238': 493, 'SM239': 494, 'SM240': 495, 'SM241': 496, 'SM242': 497, 'MGU3': 498, 'PGUN': 499, 'MGUN': 500, 'ALDD': 501, 'DALA': 502, 'DARG': 503, 'DASN': 504, 'DASP': 505, 'DCYS': 506, 'DGLN': 507, 'DGLU': 508, 'DGLY': 509, 'DHSD': 510, 'DHSE': 511, 'DHSP': 512, 'DILE': 513, 'DLEU': 514, 'DLYS': 515, 'DMET': 516, 'DPHE': 517, 'DPRO': 518, 'DSER': 519, 'DTHR': 520, 'DTRP': 521, 'DTYR': 522, 'DVAL': 523, 'LYR': 524, 'HEME': 525, 'LFN': 526, 'LFNR': 527, 'RBF': 528, 'RBFR': 529, 'FMN': 530, 'FOL': 531, 'FOLN1': 532, 'FOLDPR': 533, 'PTM6N3': 534, 'PTM6N1': 535, 'PTRN1': 536, 'PE0': 537, 'DPRPTR': 538, 'THG': 539, 'THGN1': 540, 'DHF': 541, 'DHFN1': 542, 'TPT358': 543, 'TPT158': 544, 'DPTN38': 545, 'DPTN18': 546, 'H4B': 547, 'H4BN1': 548, 'COB': 549, 'F430': 550, 'F43T': 551, 'F43A': 552, 'ALY': 553, 'DORN': 554, 'NLE': 555, 'AIBD': 556, 'AIB': 557, 'ASPM': 558, 'LEM': 559, 'LYM': 560, 'NMGLYD': 561, 'MGY': 562, 'HYP': 563, 'HIC': 564, 'HICP': 565, 'NAPH': 566, '143': 567, '0TD': 568, '2CO': 569, '4HH': 570, '5CS': 571, '6V1': 572, 'AGT': 573, 'ALS': 574, 'APK': 575, 'ASB': 576, 'BXT': 577, 'CGU': 578, 'CGV': 579, 'CME': 580, 'CML': 581, 'CSO': 582, 'CSS': 583, 'CSU': 584, 'CSX': 585, 'CYD': 586, 'CYF': 587, 'CYG': 588, 'CYQP': 589, 'DBZ': 590, 'DDE': 591, 'FHO': 592, 'FZN': 593, 'HIP': 594, 'HIX': 595, 'HTI': 596, 'IAM': 597, 'IT1': 598, 'IT1P': 599, 'JJJ': 600, 'KCR': 601, 'KCX': 602, 'KPI': 603, 'LA2': 604, 'LLP': 605, 'LLPP': 606, 'M0H': 607, 'MCL': 608, 'MCS': 609, 'MHS': 610, 'MLZ': 611, 'NEP': 612, 'PRV': 613, 'QCS': 614, 'QPA': 615, 'R1A': 616, 'SDP': 617, 'SEB': 618, 'SEN': 619, 'SGB': 620, 'SNC': 621, 'SUN': 622, 'SVX': 623, 'SVY': 624, 'TOX': 625, 'TPQ': 626, 'TQQ': 627, 'TRQ': 628, 'TRW': 629, 'TS9': 630, 'TYS': 631, 'XCN': 632, '0AF': 633, '26P': 634, '2FM': 635, '2HF': 636, '2HFD': 637, '2HFE': 638, '2NP': 639, '32T': 640, '3GL': 641, '4FW': 642, '4HT': 643, '4IN': 644, '6CL': 645, 'ACZ': 646, 'AGM': 647, 'AHB': 648, 'ARO': 649, 'AZDA': 650, 'DAZDA': 651, 'BB8': 652, 'BCS': 653, 'BHD': 654, 'BTH3': 655, 'DBTH3': 656, 'CAN': 657, 'CCS': 658, 'CIR': 659, 'CSA': 660, 'DDZ': 661, 'ESC': 662, 'F2F': 663, 'FGA4': 664, 'DFGA4': 665, 'FPH2': 666, 'DFPH2': 667, 'FT6': 668, 'FTR': 669, 'FUA2': 670, 'DFUA2': 671, 'FVAL': 672, 'DFVAL': 673, 'GDPR': 674, 'DGDPR': 675, 'GGB': 676, 'GGBP': 677, 'GHG': 678, 'HGA': 679, 'HOX': 680, 'HTR': 681, 'IGL': 682, 'KYN': 683, 'LE1': 684, 'LED': 685, 'LEF': 686, 'LME': 687, 'LVN': 688, 'M2S': 689, 'ME0': 690, 'NIY': 691, 'OBF': 692, 'OCY': 693, 'OMX': 694, 'PBF': 695, 'PF5': 696, 'PYR2': 697, 'DPYR2': 698, 'PYZ1': 699, 'DPYZ1': 700, 'QU32': 701, 'DQU32': 702, 'QX32': 703, 'DQX32': 704, 'STYA': 705, 'DSTYA': 706, 'TEZA': 707, 'DTEZA': 708, 'TFG2': 709, 'DTFG2': 710, 'TFG3': 711, 'DTFG3': 712, 'TFG4': 713, 'DTFG4': 714, 'TFLE': 715, 'DTFLE': 716, 'TFP2': 717, 'DTFP2': 718, 'TFP3': 719, 'DTFP3': 720, 'TFP4': 721, 'DTFP4': 722, 'THG2': 723, 'DTHG2': 724, 'THG3': 725, 'DTHG3': 726, 'THIC': 727, 'DTHIC': 728, 'TIH': 729, 'TRO': 730, 'TTQ': 731, 'TY2': 732, 'TYQ': 733, 'TZA4': 734, 'DTZA4': 735, 'YCM': 736, 'YOF': 737, '004': 738, '0A1': 739, '0BN': 740, '2AG': 741, '2AS': 742, '3CF': 743, '3FG': 744, '4CF': 745, '4CY': 746, '4HMP': 747, 'D4HMP': 748, '4PH': 749, 'AA4': 750, 'ABA': 751, 'AHP': 752, 'ALC': 753, 'ALN': 754, 'ALO': 755, 'ANTH': 756, 'DANTH': 757, 'APD': 758, 'APM': 759, 'AS2': 760, 'BIF': 761, 'BUG': 762, 'CHG': 763, 'CNP2': 764, 'DCNP2': 765, 'CPA3': 766, 'DCPA3': 767, 'D4P': 768, 'DAB': 769, 'DAH': 770, 'DIAL': 771, 'DDILE': 772, 'DIPH': 773, 'DDIPH': 774, 'DMK': 775, 'DMP3': 776, 'DDMP3': 777, 'DPP': 778, 'FPG2': 779, 'DFPG2': 780, 'FPG3': 781, 'DFPG3': 782, 'FPG4': 783, 'DFPG4': 784, 'FPH3': 785, 'DFPH3': 786, 'GBUT': 787, 'DGBUT': 788, 'GME': 789, 'HCS': 790, 'HHK': 791, 'HIL4': 792, 'DHIL4': 793, 'HL2': 794, 'HLEU': 795, 'DHLEU': 796, 'HLU': 797, 'HPE': 798, 'HQA': 799, 'HRG': 800, 'HRP': 801, 'HSER': 802, 'DHSER': 803, 'HVA': 804, 'I2M': 805, 'IIL': 806, 'ILX': 807, 'LDO': 808, 'LMQ': 809, 'LVG': 810, 'MEG': 811, 'MEN': 812, 'MEQ': 813, 'MHO': 814, 'MOT5': 815, 'DMOT5': 816, 'MP34': 817, 'DMP34': 818, 'MPH2': 819, 'DMPH2': 820, 'MTR5': 821, 'DMTR5': 822, 'MTR6': 823, 'DMTR6': 824, 'MTY': 825, 'NAL': 826, 'NAO1': 827, 'DNAO1': 828, 'NAO2': 829, 'DNAO2': 830, 'NVA': 831, 'OAS': 832, 'OLT': 833, 'OMT': 834, 'ONL': 835, 'ORN': 836, 'OTYR': 837, 'DOTYR': 838, 'PFF': 839, 'PPN': 840, 'PYR3': 841, 'DPYR3': 842, 'PYR4': 843, 'DPYR4': 844, 'QU33': 845, 'DQU33': 846, 'QU34': 847, 'DQU34': 848, 'QU35': 849, 'DQU35': 850, 'QU36': 851, 'DQU36': 852, 'SLZ': 853, 'SME': 854, 'SYM': 855, 'TBP4': 856, 'DTBP4': 857, 'TH6': 858, 'THA3': 859, 'DTHA3': 860, 'TRX': 861, 'UN1': 862, 'VAH': 863, 'WFP': 864, '2GX': 865, '2MR': 866, '5CT': 867, '9R1': 868, 'ASL': 869, 'AZH': 870, 'CGUP': 871, 'CYQ': 872, 'DA2': 873, 'DBB': 874, 'DDEP': 875, 'DNP': 876, 'GPL': 877, 'IAS': 878, 'KHB': 879, 'LYX': 880, 'LYZ': 881, 'M3L': 882, 'MHSP': 883, 'MIR': 884, 'MLY': 885, 'NMM': 886, 'OCS': 887, 'OSE': 888, 'PHD': 889, 'PHDP': 890, 'PM3': 891, 'PR3': 892, 'PRK': 893, 'SBG': 894, 'SCH': 895, 'SCS': 896, 'SMC': 897, 'SVV': 898, 'TPQP': 899, '4FB': 900, '8LJ': 901, 'AYA': 902, 'B2H': 903, 'B3A': 904, 'B3E': 905, 'B3K': 906, 'B3S': 907, 'B3X': 908, 'B3Y': 909, 'CH6': 910, 'CR2': 911, 'CR8D': 912, 'CRF': 913, 'CRO': 914, 'CRQ': 915, 'CXM': 916, 'DYA': 917, 'DYG': 918, 'FGL': 919, 'FLA': 920, 'FME': 921, 'FP9': 922, 'GL3': 923, 'GYS': 924, 'HMR': 925, 'HT7': 926, 'HZP': 927, 'I4G': 928, 'MAA': 929, 'MDO': 930, 'MP8': 931, 'NRQ': 932, 'PIA': 933, 'PR4': 934, 'PRS': 935, 'PXU': 936, 'SUI': 937, 'SWG': 938, 'XYG': 939, 'SM014': 940, 'SM023': 941, 'SM032': 942, 'SM035': 943, 'SM056': 944, 'SM070': 945, 'SM071': 946, 'SM076': 947, 'SM078': 948, 'SM095': 949, 'SM114': 950, 'SM115': 951, 'SM119': 952, 'SM120': 953, 'SM136': 954, 'SM138': 955, 'SM140': 956, 'SM154': 957, 'SM155': 958, 'SM190': 959, 'SM191': 960, 'SM192': 961, 'SM195': 962, 'SM206': 963, 'SM209': 964, 'SM210': 965, 'SM222': 966, 'SM223': 967, 'SM226': 968, 'SM228': 969, 'SM229': 970, 'SM230': 971, 'SM231': 972, 'SM232': 973, 'SM235': 974, 'SM236': 975, 'PYRE': 976, '3AP2': 977, 'PTR': 978, 'SEP': 979, 'TPO': 980, 'SAM': 981, 'CYPR': 982, 'CYTH': 983, 'N4EM': 984, 'XPN': 985, 'YPN': 986, 'GPN': 987, 'CPN': 988, 'TPN': 989, 'UPN': 990, 'APN': 991, 'E1XM': 992, 'E1XE': 993, 'E1X': 994, 'OMU': 995, '2SU': 996, 'MSU': 997, '4SU': 998, '52U': 999, '5MU': 1000, '2MU': 1001, 'H2U': 1002, 'MDU': 1003, '5HU': 1004, 'MOU': 1005, '3MU': 1006, 'M3U': 1007, 'CYU': 1008, 'PSU': 1009, 'OMP': 1010, '1MP': 1011, '3MP': 1012, 'SAU': 1013, '5AU': 1014, 'U8U': 1015, 'SEU': 1016, '5DU': 1017, 'MAU': 1018, 'SCU': 1019, 'IAU': 1020, 'MIU': 1021, 'ISU': 1022, '5CU': 1023, 'OCU': 1024, 'MEU': 1025, '70U': 1026, 'BCU': 1027, 'MCU': 1028, 'HCU': 1029, 'CMU': 1030, 'OAU': 1031, 'OEU': 1032, '3AU': 1033, '13P': 1034, '5TU': 1035, 'STU': 1036, 'GAU': 1037, 'GCU': 1038, 'OMC': 1039, '2SC': 1040, '5MC': 1041, 'MMC': 1042, 'HMC': 1043, '5FC': 1044, 'MFC': 1045, '4MC': 1046, '4OC': 1047, '4AC': 1048, 'MAC': 1049, 'TMC': 1050, '3MC': 1051, 'K2C': 1052, 'R2C': 1053, '1PC': 1054, '3PC': 1055, 'OMA': 1056, 'RIA': 1057, '6MA': 1058, 'MMA': 1059, 'M6A': 1060, 'MTA': 1061, '2MA': 1062, '8MA': 1063, 'INO': 1064, 'OMI': 1065, '1MI': 1066, 'MMI': 1067, 'SMA': 1068, '6AA': 1069, '1MA': 1070, 'M2A': 1071, '6IA': 1072, 'HIA': 1073, 'MIA': 1074, 'SIA': 1075, 'HNA': 1076, '26A': 1077, '66A': 1078, 'T6A': 1079, '12A': 1080, '6GA': 1081, 'OMG': 1082, 'RIG': 1083, '1MG': 1084, 'M1G': 1085, '2MG': 1086, 'MMG': 1087, '7MG': 1088, '27G': 1089, 'M7G': 1090, 'M2G': 1091, 'MTG': 1092, 'N2G': 1093, 'DCG': 1094, 'RCG': 1095, 'DAG': 1096, 'QUG': 1097, 'EQG': 1098, 'MQG': 1099, 'GQG': 1100, 'DWG': 1101, 'IMG': 1102, 'IWG': 1103, 'MWG': 1104, 'YYG': 1105, 'HWG': 1106, 'PBG': 1107, 'BMQG': 1108, 'BGQG': 1109, 'GMP': 1110, 'GDP': 1111, 'GTP': 1112, 'CMP': 1113, 'CDP': 1114, 'CTP': 1115, 'TMP': 1116, 'TDP': 1117, 'TTP': 1118, 'UMP': 1119, 'UDP': 1120, 'UTP': 1121, 'NAI': 1122, 'NAP': 1123, 'NDP': 1124, 'NAD1': 1125, 'PTS': 1126, 'ANE5GC': 1127, 'BNE5GC': 1128, 'AMANNA': 1129, 'BMANNA': 1130, 'AGULNA': 1131, 'BGULNA': 1132, 'AALTNA': 1133, 'BALTNA': 1134, 'ALGLNA': 1135, 'BLGLNA': 1136, 'ALMANA': 1137, 'BLMANA': 1138, 'ALGANA': 1139, 'BLGANA': 1140, 'ALGUNA': 1141, 'BLGUNA': 1142, 'ALALNA': 1143, 'BLALNA': 1144, 'ALTANA': 1145, 'BLTANA': 1146, 'ALIDNA': 1147, 'BLIDNA': 1148, 'AALLNA': 1149, 'BALLNA': 1150, 'ATALNA': 1151, 'BTALNA': 1152, 'AIDONA': 1153, 'BIDONA': 1154, 'AMANA': 1155, 'BMANA': 1156, 'AGULA': 1157, 'BGULA': 1158, 'AALTA': 1159, 'BALTA': 1160, 'AALLA': 1161, 'BALLA': 1162, 'ATALA': 1163, 'BTALA': 1164, 'ARHMNA': 1165, 'BRHMNA': 1166, 'AFUCNA': 1167, 'BFUCNA': 1168, 'ANEU': 1169, 'BNEU': 1170, 'ADHA': 1171, 'BDHA': 1172, 'ALGULA': 1173, 'BLGULA': 1174, 'ALALTA': 1175, 'BLALTA': 1176, 'AMU2AC': 1177, 'BMU2AC': 1178, 'AMU2GC': 1179, 'BMU2GC': 1180, 'BKDN': 1181, 'AKDN': 1182, 'QUITA': 1183, 'BGLGL': 1184, 'AQUINA': 1185, 'BQUINA': 1186, 'AGALAA': 1187, 'AGLAA': 1188, 'ALGLAA': 1189, 'BLEG': 1190, 'ALEG': 1191, 'A8LEG': 1192, 'B8LEG': 1193, 'APSE': 1194, 'BPSE': 1195, 'DGLYA': 1196, 'SAPI': 1197, 'SAPI13': 1198, 'SAPI14': 1199, 'SAPI15': 1200, 'SAPI24': 1201, 'SAPI25': 1202, 'SAPI2A': 1203, 'SAPI2B': 1204, 'SAPI2C': 1205, 'SAPI2D': 1206, 'SAPI33': 1207, 'SAPI34': 1208, 'SAPI35': 1209, 'DMPI': 1210, 'DMPI13': 1211, 'DMPI14': 1212, 'DMPI15': 1213, 'DMPI24': 1214, 'DMPI25': 1215, 'DMPI2A': 1216, 'DMPI2B': 1217, 'DMPI2C': 1218, 'DMPI2D': 1219, 'DMPI33': 1220, 'DMPI34': 1221, 'DMPI35': 1222, 'DLIPI': 1223, 'POPI': 1224, 'POPI13': 1225, 'POPI14': 1226, 'POPI15': 1227, 'POPI24': 1228, 'POPI25': 1229, 'POPI2A': 1230, 'POPI2B': 1231, 'POPI2D': 1232, 'POPI2C': 1233, 'POPI33': 1234, 'POPI34': 1235, 'POPI35': 1236, 'PNPI': 1237, 'PNPI13': 1238, 'PNPI14': 1239, 'PNPI15': 1240, 'PNPI24': 1241, 'PNPI25': 1242, 'PNPI2A': 1243, 'PNPI2B': 1244, 'PNPI2C': 1245, 'PNPI2D': 1246, 'PNPI33': 1247, 'PNPI34': 1248, 'PNPI35': 1249, 'PLPI': 1250, 'PLPI13': 1251, 'PLPI14': 1252, 'PLPI15': 1253, 'PLPI24': 1254, 'PLPI25': 1255, 'PLPI2A': 1256, 'PLPI2B': 1257, 'PLPI2C': 1258, 'PLPI2D': 1259, 'PLPI33': 1260, 'PLPI34': 1261, 'PLPI35': 1262, 'PYPI': 1263, 'PSM': 1264, 'SSM': 1265, 'OSM': 1266, 'ASM': 1267, 'BSM': 1268, '23SM': 1269, 'LSM': 1270, 'NSM': 1271, 'CER2': 1272, 'CER160': 1273, 'CER180': 1274, 'CER181': 1275, 'CER200': 1276, 'CER220': 1277, 'CER240': 1278, 'CER241': 1279, 'CER3E': 1280, 'PYPE': 1281, 'YOPA': 1282, 'DYPC': 1283, 'YOPC': 1284, 'DYPE': 1285, 'YOPE': 1286, 'YOPS': 1287, 'C7DHPC': 1288, 'C6DHPC': 1289, 'LMPG': 1290, 'LPPG': 1291, 'LPC12': 1292, 'LPC14': 1293, 'MYR': 1294, 'PAL': 1295, 'STE': 1296, 'ARA': 1297, 'BEH': 1298, 'TRI': 1299, 'LIGN': 1300, 'MYRO': 1301, 'PALO': 1302, 'HTA': 1303, 'OLE': 1304, 'LIN': 1305, 'ALIN': 1306, 'SDA': 1307, 'GLA': 1308, 'EICO': 1309, 'EDA': 1310, 'MEA': 1311, 'DGLA': 1312, 'ETE': 1313, 'ETA': 1314, 'EPA': 1315, 'ARAN': 1316, 'HPA': 1317, 'ERU': 1318, 'DDA': 1319, 'ADR': 1320, 'DPT': 1321, 'DPA': 1322, 'DHA': 1323, 'NER': 1324, 'TTA': 1325, 'TPT': 1326, 'TPA': 1327, 'THA': 1328, 'MYRP': 1329, 'PALP': 1330, 'STEP': 1331, 'ARAP': 1332, 'BEHP': 1333, 'TRIP': 1334, 'LIGNP': 1335, 'MYROP': 1336, 'PALOP': 1337, 'HTAP': 1338, 'OLEP': 1339, 'LINP': 1340, 'ALINP': 1341, 'SDAP': 1342, 'GLAP': 1343, 'EICOP': 1344, 'EDAP': 1345, 'MEAP': 1346, 'DGLAP': 1347, 'ETEP': 1348, 'ETAP': 1349, 'EPAP': 1350, 'ARANP': 1351, 'HPAP': 1352, 'ERUP': 1353, 'DDAP': 1354, 'ADRP': 1355, 'DPTP': 1356, 'DPAP': 1357, 'DHAP': 1358, 'NERP': 1359, 'TTAP': 1360, 'TPTP': 1361, 'TPAP': 1362, 'THAP': 1363, 'THDPPC': 1364, 'CYSP': 1365, 'GLYM': 1366, 'LYSM': 1367, 'CYSL': 1368, 'ABLIPA': 1369, 'ABLIPB': 1370, 'BCLIPA': 1371, 'BCLIPB': 1372, 'BCLIPC': 1373, 'CJLIPA': 1374, 'CTLIPA': 1375, 'ECLIPA': 1376, 'ECLIPB': 1377, 'ECLIPC': 1378, 'HPLIPA': 1379, 'HPLIPB': 1380, 'KPLIPA': 1381, 'KPLIPB': 1382, 'KPLIPC': 1383, 'LILIPA': 1384, 'MCLIPA': 1385, 'NGLIPA': 1386, 'NGLIPB': 1387, 'NGLIPC': 1388, 'PALIPA': 1389, 'PALIPB': 1390, 'PALIPC': 1391, 'PALIPD': 1392, 'PALIPE': 1393, 'SFLIPA': 1394, 'SELIPA': 1395, 'SELIPB': 1396, 'SELIPC': 1397, 'VCLIPA': 1398, 'VCLIPB': 1399, 'VCLIPC': 1400, 'VCLIPD': 1401, 'VCLIPE': 1402, 'YPLIPA': 1403, 'YPLIPB': 1404, 'PVPG': 1405, 'PVPE': 1406, 'PPPE': 1407, 'PMPE': 1408, 'QMPE': 1409, 'OYPE': 1410, 'PYPG': 1411, 'IPPC': 1412, 'APPC': 1413, 'PHPC': 1414, 'PMPG': 1415, 'PVCL2': 1416, 'DPPGK': 1417, 'TOCL1': 1418, 'TOCL2': 1419, 'TMCL1': 1420, 'TMCL2': 1421, 'TLCL1': 1422, 'TLCL2': 1423, 'PMCL1': 1424, 'PMCL2': 1425, 'TYCL1': 1426, 'TYCL2': 1427, 'LOACL1': 1428, 'LOACL2': 1429, 'LOCCL1': 1430, 'LOCCL2': 1431, 'LNACL1': 1432, 'LNACL2': 1433, 'LNBCL1': 1434, 'LNBCL2': 1435, 'LNCCL1': 1436, 'LNCCL2': 1437, 'LNDCL1': 1438, 'LNDCL2': 1439, 'DDPC': 1440, 'DCPC': 1441, 'DXPC': 1442, 'DGPC': 1443, 'DEPC': 1444, 'DNPC': 1445, 'DXPE': 1446, 'DGPE': 1447, 'DEPE': 1448, 'DNPE': 1449, 'SAPE': 1450, 'SLPE': 1451, 'PLPE': 1452, 'SLPC': 1453, 'PLPC': 1454, 'DYPS': 1455, 'DGPS': 1456, 'DEPS': 1457, 'DNPS': 1458, 'SAPS': 1459, 'SLPS': 1460, 'PLPS': 1461, 'DYPA': 1462, 'DGPA': 1463, 'DEPA': 1464, 'DNPA': 1465, 'SAPA': 1466, 'SLPA': 1467, 'PLPA': 1468, 'DYPG': 1469, 'DGPG': 1470, 'DEPG': 1471, 'DNPG': 1472, 'SAPG': 1473, 'PLPG': 1474, 'SDPE': 1475, 'SOPE': 1476, 'DAPE': 1477, 'SDPS': 1478, 'SOPS': 1479, 'DAPS': 1480, 'SDPA': 1481, 'SOPA': 1482, 'DAPA': 1483, 'SDPG': 1484, 'SOPG': 1485, 'DAPG': 1486, 'DIPA': 1487, 'TIPA': 1488, 'DTPA': 1489, 'DUPC': 1490, 'DLIPC': 1491, 'DLIPE': 1492, 'LLPA': 1493, 'LLPC': 1494, 'LLPE': 1495, 'LLPS': 1496, 'TSPC': 1497, 'DDOPC': 1498, 'DDOPE': 1499, 'DDOPS': 1500, 'PDOPC': 1501, 'PDOPE': 1502, 'DOPP1': 1503, 'DOPP2': 1504, 'DOPP3': 1505, 'POPP1': 1506, 'POPP2': 1507, 'POPP3': 1508}
-patch_order = {'ACE': 0, 'ACED': 1, 'ACP': 2, 'ACPD': 3, 'CTER': 4, 'CNEU': 5, 'PCTE': 6, 'CT1': 7, 'CT2': 8, 'CT3': 9, 'HS2': 10, 'LIG1': 11, 'LINK': 12, 'SAHP': 13, 'GYCO': 14, 'AMGA': 15, 'GMGA': 16, 'DMGA': 17, 'AMGT': 18, 'ATGM': 19, 'ABGA': 20, 'GBGA': 21, 'DBGA': 22, 'ALME': 23, 'G4MPAB': 24, 'G4PAB': 25, 'G3PABR': 26, 'G3PABS': 27, 'BPAB': 28, 'BPAT': 29, '3MSB': 30, '2MRB': 31, '2APP': 32, '3APP': 33, '4APP': 34, '2APD': 35, '3APD': 36, '4APD': 37, '2AFP': 38, '3AFP': 39, '4AFP': 40, '2AFD': 41, '3AFD': 42, '4AFD': 43, '4FBP': 44, '3FBP': 45, '2FBP': 46, 'FBIFR': 47, 'FBIFS': 48, '3MRB': 49, '2MSB': 50, '3A2MPD': 51, '3A2MPP': 52, '3A4MPD': 53, '3A5MPD': 54, '3A6MPD': 55, '4A2MPD': 56, '4A2MPP': 57, '3CPD': 58, '3A46PD': 59, '2AEPD': 60, '2XBD': 61, '3XBD': 62, '4XBD': 63, '4XEBD': 64, '3XBP': 65, 'B5H6': 66, 'B5HE': 67, 'TAUR': 68, 'RN1': 69, 'RN2': 70, 'RN3': 71, 'KAC': 72, 'AMGY': 73, 'DMCT': 74, 'SAHC': 75, 'PSAM': 76, '5MC1': 77, 'INO1': 78, '4EG1': 79, 'CT': 80, 'CTN': 81, 'PACE': 82, '5UHG': 83, '5UHC': 84, '5UHO': 85, '5UHA': 86, 'CYTP': 87, '3MCN': 88, 'ADEP': 89, 'ADEI': 90, '1MAN': 91, '6AH': 92, 'GENO': 93, 'BUGN': 94, 'PTSR': 95, 'PTSS': 96, 'PTSD': 97, 'P6EN': 98, '2ANAM': 99, '2BNAM': 100, '3ANAM': 101, '3BNAM': 102, '5BNAM2': 103, '1ANAC': 104, '1BNAC': 105, '2ANAC': 106, '2BNAC': 107, '3ANAC': 108, '3BNAC': 109, '4ANAC': 110, '4BNAC': 111, '9TNAC': 112, '2BNFO': 113, '3ANFO': 114, '3BNFO': 115, '7BNFO': 116, '2ANSB': 117, '2BNSB': 118, '3BNRB': 119, '5BNRB2': 120, '5ANRB2': 121, '7BNRB': 122, '3BNSB': 123, '4BNRB': 124, '4ANRB': 125, '4BNSB': 126, '4BNASB': 127, '4BDASB': 128, '3BNANA': 129, '3ANANA': 130, '4BNANA': 131, '4ANANA': 132, '4BNSNA': 133, '3BNSNA': 134, '4ANTNA': 135, '4BNTNA': 136, '4ANGNA': 137, '4BNGNA': 138, '6TNG2': 139, '6TNG': 140, '7TNG': 141, '2ANA': 142, '2BNA': 143, '6TCOO': 144, '3BMDP': 145, '6COOME': 146, '1AGLYA': 147, '1BGLYA': 148, '1AOS': 149, '1ANGF': 150, '1BNGF': 151, 'LIPAN1': 152, 'LIPAN2': 153, '4ANSDB': 154, '4BNSDB': 155, '4ANDHH': 156, '4BNDHH': 157, '4ANRHP': 158, '4BNRHP': 159, '4ANSHP': 160, '4BNSHP': 161, '3AALAF': 162, '3BALAF': 163, '3ANOPR': 164}
+def extract_atom_name(raw_atom_name, templates):
+    # Process Drude particles.
+    atom_name_prefix = ""
+    if raw_atom_name.startswith("Drude-"):
+        raw_atom_name = raw_atom_name[len("Drude-"):]
+        atom_name_prefix = "D"
 
-periodic_improper_types = {('CRN1', 'NRN2', 'NRN2', 'NRC4'): (1, 3.141592653589793, 711.28), ('NRC4', 'NRN2', 'NRN2', 'CRN1'): (1, 3.141592653589793, 711.28), ('NRN2', 'HRM2', 'HRM2', 'CRN1'): (1, 3.141592653589793, 167.36), ('CRN1', 'HRM2', 'HRM2', 'NRN2'): (1, 3.141592653589793, 167.36), ('CRN1', 'NRN2', 'NRC4', 'NRN1'): (1, 3.141592653589793, 711.28), ('NRN1', 'NRC4', 'NRN2', 'CRN1'): (1, 3.141592653589793, 711.28), ('NRN1', 'CR33', 'CRN1', 'HRM1'): (1, 3.141592653589793, 251.04000000000002), ('HRM1', 'CRN1', 'CR33', 'NRN1'): (1, 3.141592653589793, 251.04000000000002), ('CRN1', 'NRC4', 'NRN2', 'NRN1'): (1, 3.141592653589793, 711.28), ('NRN1', 'NRN2', 'NRC4', 'CRN1'): (1, 3.141592653589793, 711.28), ('NRN1', 'CT2', 'CRN1', 'HRM1'): (1, 3.141592653589793, 251.04000000000002), ('HRM1', 'CRN1', 'CT2', 'NRN1'): (1, 3.141592653589793, 251.04000000000002), ('NN2G', 'CN1', 'CN2', 'HN2'): (1, 3.141592653589793, 0.0), ('HN2', 'CN2', 'CN1', 'NN2G'): (1, 3.141592653589793, 0.0)}
-harmonic_improper_types = {('HE2', 'HE2', 'CE2', 'CE2'): ((12.552, 0.0),), ('CE2', 'CE2', 'HE2', 'HE2'): ((12.552, 0.0),), ('HR1', 'NR1', 'NR2', 'CPH2'): ((2.092, 0.0),), ('CPH2', 'NR2', 'NR1', 'HR1'): ((2.092, 0.0),), ('HR1', 'NR2', 'NR1', 'CPH2'): ((2.092, 0.0),), ('CPH2', 'NR1', 'NR2', 'HR1'): ((2.092, 0.0),), ('HR3', 'CPH1', 'NR1', 'CPH1'): ((2.092, 0.0),), ('CPH1', 'NR1', 'CPH1', 'HR3'): ((2.092, 0.0),), ('HR3', 'CPH1', 'NR2', 'CPH1'): ((2.092, 0.0),), ('CPH1', 'NR2', 'CPH1', 'HR3'): ((2.092, 0.0),), ('HR3', 'CPH1', 'NR3', 'CPH1'): ((4.184, 0.0),), ('CPH1', 'NR3', 'CPH1', 'HR3'): ((4.184, 0.0),), ('HR3', 'NR1', 'CPH1', 'CPH1'): ((2.092, 0.0),), ('CPH1', 'CPH1', 'NR1', 'HR3'): ((2.092, 0.0),), ('HR3', 'NR2', 'CPH1', 'CPH1'): ((2.092, 0.0),), ('CPH1', 'CPH1', 'NR2', 'HR3'): ((2.092, 0.0),), ('N', 'C', 'CP1', 'CP3'): ((0.0, 0.0),), ('CP3', 'CP1', 'C', 'N'): ((0.0, 0.0),), ('NC2', None, None, 'C'): ((188.28, 0.0),), ('C', None, None, 'NC2'): ((188.28, 0.0),), ('C', 'HC', 'HC', 'NC2'): ((0.0, 0.0),), ('NC2', 'HC', 'HC', 'C'): ((0.0, 0.0),), ('NC2', None, None, 'HC'): ((-8.368, 0.0),), ('HC', None, None, 'NC2'): ((-8.368, 0.0),), ('NH1', None, None, 'H'): ((83.68, 0.0),), ('H', None, None, 'NH1'): ((83.68, 0.0),), ('NH2', None, None, 'H'): ((16.736, 0.0),), ('H', None, None, 'NH2'): ((16.736, 0.0),), ('NR1', 'CPH1', 'CPH2', 'H'): ((1.8828, 0.0),), ('H', 'CPH2', 'CPH1', 'NR1'): ((1.8828, 0.0),), ('NR1', 'CPH2', 'CPH1', 'H'): ((1.8828, 0.0),), ('H', 'CPH1', 'CPH2', 'NR1'): ((1.8828, 0.0),), ('NR3', 'CPH1', 'CPH2', 'H'): ((5.0208, 0.0),), ('H', 'CPH2', 'CPH1', 'NR3'): ((5.0208, 0.0),), ('NR3', 'CPH2', 'CPH1', 'H'): ((5.0208, 0.0),), ('H', 'CPH1', 'CPH2', 'NR3'): ((5.0208, 0.0),), ('O', 'CP1', 'NH2', 'CC'): ((188.28, 0.0),), ('CC', 'NH2', 'CP1', 'O'): ((188.28, 0.0),), ('O', 'CT1', 'NH2', 'CC'): ((188.28, 0.0),), ('CC', 'NH2', 'CT1', 'O'): ((188.28, 0.0),), ('O', 'CT2', 'NH2', 'CC'): ((188.28, 0.0),), ('CC', 'NH2', 'CT2', 'O'): ((188.28, 0.0),), ('O', 'CT3', 'NH2', 'CC'): ((188.28, 0.0),), ('CC', 'NH2', 'CT3', 'O'): ((188.28, 0.0),), ('O', 'HA1', 'NH2', 'CC'): ((188.28, 0.0),), ('CC', 'NH2', 'HA1', 'O'): ((188.28, 0.0),), ('O', 'N', 'CT2', 'CC'): ((502.08000000000004, 0.0),), ('CC', 'CT2', 'N', 'O'): ((502.08000000000004, 0.0),), ('O', 'NH2', 'CP1', 'CC'): ((188.28, 0.0),), ('CC', 'CP1', 'NH2', 'O'): ((188.28, 0.0),), ('O', 'NH2', 'CT1', 'CC'): ((188.28, 0.0),), ('CC', 'CT1', 'NH2', 'O'): ((188.28, 0.0),), ('O', 'NH2', 'CT2', 'CC'): ((188.28, 0.0),), ('CC', 'CT2', 'NH2', 'O'): ((188.28, 0.0),), ('O', 'NH2', 'CT3', 'CC'): ((188.28, 0.0),), ('CC', 'CT3', 'NH2', 'O'): ((188.28, 0.0),), ('O', 'NH2', 'HA1', 'CC'): ((188.28, 0.0),), ('CC', 'HA1', 'NH2', 'O'): ((188.28, 0.0),), ('O', None, None, 'C'): ((502.08000000000004, 0.0),), ('C', None, None, 'O'): ((502.08000000000004, 0.0),), ('OB', None, None, 'CD'): ((418.40000000000003, 0.0),), ('CD', None, None, 'OB'): ((418.40000000000003, 0.0),), ('OC', None, None, 'CC'): ((401.664, 0.0),), ('CC', None, None, 'OC'): ((401.664, 0.0),), ('CC', None, None, 'CT1'): ((401.664, 0.0),), ('CT1', None, None, 'CC'): ((401.664, 0.0),), ('CC', None, None, 'CT2'): ((401.664, 0.0),), ('CT2', None, None, 'CC'): ((401.664, 0.0),), ('CC', None, None, 'CT3'): ((401.664, 0.0),), ('CT3', None, None, 'CC'): ((401.664, 0.0),), ('HN2', None, None, 'NN2'): ((4.184, 0.0),), ('NN2', None, None, 'HN2'): ((4.184, 0.0),), ('NN2B', 'CN4', 'CN5', 'HN2'): ((29.288, 0.0),), ('HN2', 'CN5', 'CN4', 'NN2B'): ((29.288, 0.0),), ('HN1', None, None, 'NN1'): ((16.736, 0.0),), ('NN1', None, None, 'HN1'): ((16.736, 0.0),), ('NN1', 'CN2', 'HN1', 'HN1'): ((25.104, 0.0),), ('HN1', 'HN1', 'CN2', 'NN1'): ((25.104, 0.0),), ('CN1', None, None, 'ON1'): ((376.56, 0.0),), ('ON1', None, None, 'CN1'): ((376.56, 0.0),), ('CN1T', None, None, 'ON1'): ((376.56, 0.0),), ('ON1', None, None, 'CN1T'): ((376.56, 0.0),), ('CN1', 'NN2G', 'CN5G', 'ON1'): ((376.56, 0.0),), ('ON1', 'CN5G', 'NN2G', 'CN1'): ((376.56, 0.0),), ('CN1T', 'NN2B', 'NN2U', 'ON1'): ((460.24, 0.0),), ('ON1', 'NN2U', 'NN2B', 'CN1T'): ((460.24, 0.0),), ('CN1', 'NN2U', 'CN3T', 'ON1'): ((376.56, 0.0),), ('ON1', 'CN3T', 'NN2U', 'CN1'): ((376.56, 0.0),), ('CN1', None, None, 'ON1C'): ((334.72, 0.0),), ('ON1C', None, None, 'CN1'): ((334.72, 0.0),), ('CN2', None, None, 'NN1'): ((376.56, 0.0),), ('NN1', None, None, 'CN2'): ((376.56, 0.0),), ('CN2', 'NN3G', 'NN2G', 'NN1'): ((167.36, 0.0),), ('NN1', 'NN2G', 'NN3G', 'CN2'): ((167.36, 0.0),), ('CN2', 'NN3A', 'CN5', 'NN1'): ((167.36, 0.0),), ('NN1', 'CN5', 'NN3A', 'CN2'): ((167.36, 0.0),), ('CN2', 'NN3', 'CN3', 'NN1'): ((251.04000000000002, 0.0),), ('NN1', 'CN3', 'NN3', 'CN2'): ((251.04000000000002, 0.0),), ('CN9', None, None, 'CN3T'): ((58.576, 0.0),), ('CN3T', None, None, 'CN9'): ((58.576, 0.0),), ('CC2O1', 'CC331', 'NC2D1', 'OC2D1'): ((502.08000000000004, 0.0),), ('OC2D1', 'NC2D1', 'CC331', 'CC2O1'): ((502.08000000000004, 0.0),), ('NC2D1', 'CC2O1', 'CC3161', 'HCP1'): ((83.68, 0.0),), ('HCP1', 'CC3161', 'CC2O1', 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((37.656, 0.0),), ('CC', None, None, 'CTD1'): ((401.664, 0.0),), ('CTD1', None, None, 'CC'): ((401.664, 0.0),), ('O', 'CTD1', 'NH2', 'CC'): ((188.28, 0.0),), ('CC', 'NH2', 'CTD1', 'O'): ((188.28, 0.0),), ('O', 'NH2', 'CTD1', 'CC'): ((188.28, 0.0),), ('CC', 'CTD1', 'NH2', 'O'): ((188.28, 0.0),), ('N', 'C', 'CPD1', 'CP3'): ((0.0, 0.0),), ('CP3', 'CPD1', 'C', 'N'): ((0.0, 0.0),), ('O', 'CPD1', 'NH2', 'CC'): ((188.28, 0.0),), ('CC', 'NH2', 'CPD1', 'O'): ((188.28, 0.0),), ('O', 'NH2', 'CPD1', 'CC'): ((188.28, 0.0),), ('CC', 'CPD1', 'NH2', 'O'): ((188.28, 0.0),), ('CD', 'CC1A', 'O', 'HR1'): ((58.576, 0.0),), ('HR1', 'O', 'CC1A', 'CD'): ((58.576, 0.0),), ('CPB', 'CPA', 'NPH', 'CPA'): ((87.02720000000001, 0.0),), ('CPA', 'NPH', 'CPA', 'CPB'): ((87.02720000000001, 0.0),), ('CPB', None, None, 'CE1'): ((376.56, 0.0),), ('CE1', None, None, 'CPB'): ((376.56, 0.0),), ('CT2', None, None, 'CPB'): ((376.56, 0.0),), ('CPB', None, None, 'CT2'): ((376.56, 0.0),), ('CT3', None, None, 'CPB'): ((376.56, 0.0),), ('CPB', None, None, 'CT3'): ((376.56, 0.0),), ('HA', 'CPA', 'CPA', 'CPM'): ((123.00959999999999, 0.0),), ('CPM', 'CPA', 'CPA', 'HA'): ((123.00959999999999, 0.0),), ('NPH', 'CPA', 'CPA', 'FE'): ((574.8816, 0.0),), ('FE', 'CPA', 'CPA', 'NPH'): ((574.8816, 0.0),), ('NPH', 'CPA', 'CPB', 'CPB'): ((169.87040000000002, 0.0),), ('CPB', 'CPB', 'CPA', 'NPH'): ((169.87040000000002, 0.0),), ('NPH', 'CPA', 'CPM', 'CPA'): ((76.5672, 0.0),), ('CPA', 'CPM', 'CPA', 'NPH'): ((76.5672, 0.0),), ('NPH', 'CPM', 'CPB', 'CPA'): ((136.81680000000003, 0.0),), ('CPA', 'CPB', 'CPM', 'NPH'): ((136.81680000000003, 0.0),), ('CT3', 'CD', 'O', 'HR1'): ((117.152, 3.141592653589793),), ('HR1', 'O', 'CD', 'CT3'): ((117.152, 3.141592653589793),), ('CT2', 'CD', 'O', 'HR1'): ((117.152, 3.141592653589793),), ('HR1', 'O', 'CD', 'CT2'): ((117.152, 3.141592653589793),), ('CA', 'CD', 'O', 'HR1'): ((58.576, 3.141592653589793),), ('HR1', 'O', 'CD', 'CA'): ((58.576, 3.141592653589793),), ('CG2D1O', 'CG2D1O', 'NG311', 'HGA4'): ((-10.75288, 0.0),), ('HGA4', 'NG311', 'CG2D1O', 'CG2D1O'): ((-10.75288, 0.0),), ('CG2D1O', 'CG2D1O', 'NG2D1', 'HGA4'): ((57.57184, 0.0),), ('HGA4', 'NG2D1', 'CG2D1O', 'CG2D1O'): ((57.57184, 0.0),), ('CG2DC1', 'CG321', 'NG2D1', 'HGA4'): ((29.371679999999998, 0.0),), ('HGA4', 'NG2D1', 'CG321', 'CG2DC1'): ((29.371679999999998, 0.0),), ('CG2DC1', 'CG321', 'CG321', 'NG2D1'): ((502.08000000000004, 0.0),), ('NG2D1', 'CG321', 'CG321', 'CG2DC1'): ((502.08000000000004, 0.0),), ('CG2O5', 'CG2DC1', 'CG321', 'OG2D3'): ((368.192, 0.0),), ('OG2D3', 'CG321', 'CG2DC1', 'CG2O5'): ((368.192, 0.0),), ('CG2O5', 'CG2DC1', 'CG311', 'OG2D3'): ((368.192, 0.0),), ('OG2D3', 'CG311', 'CG2DC1', 'CG2O5'): ((368.192, 0.0),), ('CG2O3', 'OG2D2', 'OG2D2', 'CG3C51'): ((401.664, 0.0),), ('CG3C51', 'OG2D2', 'OG2D2', 'CG2O3'): ((401.664, 0.0),), ('CG2DC1', 'CG2O5', 'CG2R52', 'CG251O'): ((401.664, 0.0),), ('CG251O', 'CG2R52', 'CG2O5', 'CG2DC1'): ((401.664, 0.0),), ('CG251O', 'NG2D1', 'CG3C51', 'CG2R53'): ((368.192, 0.0),), ('CG2R53', 'CG3C51', 'NG2D1', 'CG251O'): ((368.192, 0.0),), ('CG2R52', 'NG2R50', 'CG3C50', 'CG321'): ((368.192, 0.0),), ('CG321', 'CG3C50', 'NG2R50', 'CG2R52'): ((368.192, 0.0),), ('CG2R52', 'NG2R50', 'CG3RC1', 'CG2DC1'): ((368.192, 0.0),), ('CG2DC1', 'CG3RC1', 'NG2R50', 'CG2R52'): ((368.192, 0.0),), ('CG2R52', 'NG2R50', 'CG3C51', 'CG2DC1'): ((368.192, 0.0),), ('CG2DC1', 'CG3C51', 'NG2R50', 'CG2R52'): ((368.192, 0.0),), ('NG2R50', 'CG2R52', 'CG3RC1', 'NI1P'): ((574.8816, 0.0),), ('NI1P', 'CG3RC1', 'CG2R52', 'NG2R50'): ((574.8816, 0.0),), ('NG2R50', 'CG3C51', 'CG2R52', 'NI1P'): ((574.8816, 0.0),), ('NI1P', 'CG2R52', 'CG3C51', 'NG2R50'): ((574.8816, 0.0),), ('NG2D1', 'CG251O', 'CG251O', 'NI1P'): ((574.8816, 0.0),), ('NI1P', 'CG251O', 'CG251O', 'NG2D1'): ((574.8816, 0.0),), ('C', 'CT3', 'N', 'O'): ((297.064, 0.0),), ('O', 'N', 'CT3', 'C'): ((297.064, 0.0),), ('CG2O1', 'CG321', 'NH1', 'OG2D1'): ((502.08000000000004, 0.0),), ('OG2D1', 'NH1', 'CG321', 'CG2O1'): ((502.08000000000004, 0.0),), ('CG2O1', 'CG2D1O', 'NH1', 'OG2D1'): ((502.08000000000004, 0.0),), ('OG2D1', 'NH1', 'CG2D1O', 'CG2O1'): ((502.08000000000004, 0.0),), ('CG2O1', 'CG3C51', 'NH1', 'OG2D1'): ((502.08000000000004, 0.0),), ('OG2D1', 'NH1', 'CG3C51', 'CG2O1'): ((502.08000000000004, 0.0),), ('CG2O1', 'CG311', 'NH1', 'OG2D1'): ((502.08000000000004, 0.0),), ('OG2D1', 'NH1', 'CG311', 'CG2O1'): ((502.08000000000004, 0.0),), ('CG2O1', 'CG3C50', 'NH1', 'OG2D1'): ((502.08000000000004, 0.0),), ('OG2D1', 'NH1', 'CG3C50', 'CG2O1'): ((502.08000000000004, 0.0),), ('CG2O1', 'CG321', 'NH1', 'SG2D1'): ((277.7330832, 0.0),), ('SG2D1', 'NH1', 'CG321', 'CG2O1'): ((277.7330832, 0.0),), ('CG2O1', 'CG3C51', 'N', 'OG2D1'): ((502.08000000000004, 0.0),), ('OG2D1', 'N', 'CG3C51', 'CG2O1'): ((502.08000000000004, 0.0),), ('N', 'CG2O1', 'CP1', 'CP3'): ((0.0, 0.0),), ('CP3', 'CP1', 'CG2O1', 'N'): ((0.0, 0.0),), ('CG2O1', 'CG311', 'N', 'OG2D1'): ((502.08000000000004, 0.0),), ('OG2D1', 'N', 'CG311', 'CG2O1'): ((502.08000000000004, 0.0),), ('CG2O1', 'CG321', 'N', 'OG2D1'): ((502.08000000000004, 0.0),), ('OG2D1', 'N', 'CG321', 'CG2O1'): ((502.08000000000004, 0.0),), ('CG2O1', 'CG2D1O', 'N', 'OG2D1'): ((502.08000000000004, 0.0),), ('OG2D1', 'N', 'CG2D1O', 'CG2O1'): ((502.08000000000004, 0.0),), ('CG2O1', 'CG321', 'N', 'SG2D1'): ((502.08000000000004, 0.0),), ('SG2D1', 'N', 'CG321', 'CG2O1'): ((502.08000000000004, 0.0),), ('CG2O1', 'CG3C50', 'N', 'OG2D1'): ((502.08000000000004, 0.0),), ('OG2D1', 'N', 'CG3C50', 'CG2O1'): ((502.08000000000004, 0.0),), ('NG2S0', 'C', 'CG3C51', 'CG3C52'): ((0.0, 0.0),), ('CG3C52', 'CG3C51', 'C', 'NG2S0'): ((0.0, 0.0),), ('NG2S0', 'C', 'CG3C50', 'CG3C52'): ((0.0, 0.0),), ('CG3C52', 'CG3C50', 'C', 'NG2S0'): ((0.0, 0.0),), ('NG2S1', 'C', 'CG311', 'HGP1'): ((83.68, 0.0),), ('HGP1', 'CG311', 'C', 'NG2S1'): ((83.68, 0.0),), ('NG2S1', 'C', 'CG2D1O', 'HGP1'): ((83.68, 0.0),), ('HGP1', 'CG2D1O', 'C', 'NG2S1'): ((83.68, 0.0),), ('NG2S1', 'C', 'CG3C51', 'HGP1'): ((83.68, 0.0),), ('HGP1', 'CG3C51', 'C', 'NG2S1'): ((83.68, 0.0),), ('NG2S0', 'C', 'CG321', 'CG321'): ((0.0, 0.0),), ('CG321', 'CG321', 'C', 'NG2S0'): ((0.0, 0.0),), ('NG2S0', 'C', 'CG311', 'CG331'): ((0.0, 0.0),), ('CG331', 'CG311', 'C', 'NG2S0'): ((0.0, 0.0),), ('CAP', None, None, 'NH2'): ((41.84, 0.0),), ('NH2', None, None, 'CAP'): ((41.84, 0.0),), ('H', 'H', 'NH2', 'CAP'): ((7.9496, 3.141592653589793),), ('CAP', 'NH2', 'H', 'H'): ((7.9496, 3.141592653589793),), ('HP', None, None, 'CAP'): ((62.760000000000005, 0.0),), ('CAP', None, None, 'HP'): ((62.760000000000005, 0.0),), ('FA', 'CAP', 'CAP', 'CAP'): ((7.9496, 0.0),), ('CAP', 'CAP', 'CAP', 'FA'): ((7.9496, 0.0),), ('CT3', 'CAP', 'CAP', 'CAP'): ((7.9496, 0.0),), ('CAP', 'CAP', 'CAP', 'CT3'): ((7.9496, 0.0),), ('CT2', 'CAP', 'CAP', 'CAP'): ((7.9496, 0.0),), ('CAP', 'CAP', 'CAP', 'CT2'): ((7.9496, 0.0),), ('CAP', 'CD', 'O', 'HR1'): ((58.576, 3.141592653589793),), ('HR1', 'O', 'CD', 'CAP'): ((58.576, 3.141592653589793),), ('COA', 'CAP', 'CT3', 'OCA'): ((125.52000000000001, 0.0),), ('OCA', 'CT3', 'CAP', 'COA'): ((125.52000000000001, 0.0),), ('COA', 'CAP', 'NH2', 'OCA'): ((125.52000000000001, 0.0),), ('OCA', 'NH2', 'CAP', 'COA'): ((125.52000000000001, 0.0),), ('CAP', 'CAP', 'CAP', 'COA'): ((125.52000000000001, 0.0),), ('COA', 'CAP', 'CAP', 'CAP'): ((125.52000000000001, 0.0),), ('CAP', 'CAP', 'CAP', 'CA'): ((125.52000000000001, 0.0),), ('CA', 'CAP', 'CAP', 'CAP'): ((125.52000000000001, 0.0),), ('CAP', 'CAP', 'CAP', 'CN'): ((125.52000000000001, 0.0),), ('CN', 'CAP', 'CAP', 'CAP'): ((125.52000000000001, 0.0),), ('NR1', 'CPH1', 'CPH2', 'CN7B'): ((2.5104, 0.0),), ('CN7B', 'CPH2', 'CPH1', 'NR1'): ((2.5104, 0.0),), ('NR1', 'CPH2', 'CPH1', 'CN7B'): ((2.5104, 0.0),), ('CN7B', 'CPH1', 'CPH2', 'NR1'): ((2.5104, 0.0),), ('NN2G', 'CN4', 'CN1', 'HN2'): ((3.3472000000000004, 0.0),), ('HN2', 'CN1', 'CN4', 'NN2G'): ((3.3472000000000004, 0.0),), ('CN4', 'NN2G', 'NN3I', 'HN3'): ((163.17600000000002, 0.0),), ('HN3', 'NN3I', 'NN2G', 'CN4'): ((163.17600000000002, 0.0),), ('CN1', 'NN3G', 'CN5G', 'ON5'): ((230.12, 0.0),), ('ON5', 'CN5G', 'NN3G', 'CN1'): ((230.12, 0.0),), ('CN2', 'NN2C', 'CN3', 'NN1C'): ((376.56, 0.0),), ('NN1C', 'CN3', 'NN2C', 'CN2'): ((376.56, 0.0),), ('NNG', None, None, 'CNG'): ((167.36, 0.0),), ('CNG', None, None, 'NNG'): ((167.36, 0.0),), ('C', 'O', 'CT2', 'NH1'): ((502.08000000000004, 0.0),), ('NH1', 'CT2', 'O', 'C'): ((502.08000000000004, 0.0),), ('CC', 'O', 'CT2', 'N'): ((502.08000000000004, 0.0),), ('N', 'CT2', 'O', 'CC'): ((502.08000000000004, 0.0),), ('N', 'CT2', 'CT2', 'CC'): ((0.0, 0.0),), ('CC', 'CT2', 'CT2', 'N'): ((0.0, 0.0),), ('N', 'CT2', 'CT2P', 'CC'): ((0.0, 0.0),), ('CC', 'CT2P', 'CT2', 'N'): ((0.0, 0.0),), ('CN3', 'CN3C', 'CN8', 'HN6'): ((62.760000000000005, 0.0),), ('HN6', 'CN8', 'CN3C', 'CN3'): ((62.760000000000005, 0.0),), ('HN3B', None, None, 'CN3'): ((62.760000000000005, 0.0),), ('CN3', None, None, 'HN3B'): ((62.760000000000005, 0.0),), ('HN3B', None, None, 'CN3A'): ((54.392, 0.0),), ('CN3A', None, None, 'HN3B'): ((54.392, 0.0),), ('HN3B', None, None, 'CN3B'): ((54.392, 0.0),), ('CN3B', None, None, 'HN3B'): ((54.392, 0.0),), ('HN2', 'CN3', 'CN3B', 'NN2'): ((209.20000000000002, 0.0),), ('NN2', 'CN3B', 'CN3', 'HN2'): ((209.20000000000002, 0.0),), ('HN1', 'HN1', 'CN1A', 'NN1'): ((-20.92, 0.0),), ('NN1', 'CN1A', 'HN1', 'HN1'): ((-20.92, 0.0),), ('ON1', None, None, 'CN1A'): ((167.36, 0.0),), ('CN1A', None, None, 'ON1'): ((167.36, 0.0),), ('HN3', None, None, 'CN3C'): ((221.752, 0.0),), ('CN3C', None, None, 'HN3'): ((221.752, 0.0),), ('HN6', None, None, 'CN3C'): ((221.752, 0.0),), ('CN3C', None, None, 'HN6'): ((221.752, 0.0),), ('HN8', 'CN3', 'CN3', 'CN8'): ((75.312, 0.0),), ('CN8', 'CN3', 'CN3', 'HN8'): ((75.312, 0.0),), ('PX', 'OX1', 'OX1', 'ON2'): ((334.72, 0.0),), ('ON2', 'OX1', 'OX1', 'PX'): ((334.72, 0.0),), ('PX', 'OX1', 'SX', 'ON2'): ((334.72, 0.0),), ('ON2', 'SX', 'OX1', 'PX'): ((334.72, 0.0),), ('PX', 'SX', 'OX1', 'ON2'): ((334.72, 0.0),), ('ON2', 'OX1', 'SX', 'PX'): ((334.72, 0.0),), ('PX', 'SX', 'SX', 'ON2'): ((334.72, 0.0),), ('ON2', 'SX', 'SX', 'PX'): ((334.72, 0.0),), ('NN3A', 'CN2D', 'NN3A', 'CN2'): ((334.72, 0.0),), ('CN2', 'NN3A', 'CN2D', 'NN3A'): ((334.72, 0.0),), ('NN3A', 'CN2D', 'NN3A', 'CN5'): ((334.72, 0.0),), ('CN5', 'NN3A', 'CN2D', 'NN3A'): ((334.72, 0.0),), ('CN5', 'CN2', 'NN3A', 'CN2D'): ((334.72, 0.0),), ('CN2D', 'NN3A', 'CN2', 'CN5'): ((334.72, 0.0),), ('NG2S1', 'C', 'CG321', 'HGP1'): ((83.68, 0.0),), ('HGP1', 'CG321', 'C', 'NG2S1'): ((83.68, 0.0),), ('CC2O1', 'CT1', 'NC2D1', 'OC2D1'): ((502.08000000000004, 0.0),), ('OC2D1', 'NC2D1', 'CT1', 'CC2O1'): ((502.08000000000004, 0.0),), ('CC', 'OS', 'NH2', 'OB'): ((502.08000000000004, 0.0),), ('OB', 'NH2', 'OS', 'CC'): ((502.08000000000004, 0.0),), ('CC2O2', 'CC312', 'OC2D2', 'OC2D2'): ((401.664, 0.0),), ('OC2D2', 'OC2D2', 'CC312', 'CC2O2'): ((401.664, 0.0),), ('CC2O1', 'CT3', 'NC2D1', 'OC2D1'): ((502.08000000000004, 0.0),), ('OC2D1', 'NC2D1', 'CT3', 'CC2O1'): ((502.08000000000004, 0.0),), ('CC2O1', 'CC331', 'NC2D1', 'NC2'): ((188.28, 0.0),), ('NC2', 'NC2D1', 'CC331', 'CC2O1'): ((188.28, 0.0),), ('CC2O1', 'HCR1', 'NC2D1', 'OC2D1'): ((188.28, 0.0),), ('OC2D1', 'NC2D1', 'HCR1', 'CC2O1'): ((188.28, 0.0),), ('CC2O1', 'CT2', 'NC2D1', 'OC2D1'): ((188.28, 0.0),), ('OC2D1', 'NC2D1', 'CT2', 'CC2O1'): ((188.28, 0.0),), ('NC2D1', 'CC2O1', 'CC3152', 'HCP1'): ((83.68, 0.0),), ('HCP1', 'CC3152', 'CC2O1', 'NC2D1'): ((83.68, 0.0),), ('NC2D1', 'CC2O1', 'CC322', 'HCP1'): ((83.68, 0.0),), ('HCP1', 'CC322', 'CC2O1', 'NC2D1'): ((83.68, 0.0),), ('CC2O2', 'CC3163', 'OC301', 'OC2D2'): ((259.408, 0.0),), ('OC2D2', 'OC301', 'CC3163', 'CC2O2'): ((259.408, 0.0),), ('CC2O2', 'CC3261', 'OC2D2', 'OC2D2'): ((401.664, 0.0),), ('OC2D2', 'OC2D2', 'CC3261', 'CC2O2'): ((401.664, 0.0),), ('CC2O1', 'CC312', 'NC2D1', 'OC2D1'): ((188.28, 0.0),), ('OC2D1', 'NC2D1', 'CC312', 'CC2O1'): ((188.28, 0.0),), ('CC2O1', 'CC322', 'NC2D1', 'OC2D1'): ((188.28, 0.0),), ('OC2D1', 'NC2D1', 'CC322', 'CC2O1'): ((188.28, 0.0),), ('CC2O1', 'CP1', 'NC2D1', 'OC2D1'): ((188.28, 0.0),), ('OC2D1', 'NC2D1', 'CP1', 'CC2O1'): ((188.28, 0.0),), ('CC', 'NH1', 'CP2', 'O'): ((376.56, 0.0),), ('O', 'CP2', 'NH1', 'CC'): ((376.56, 0.0),), ('NH1', None, None, 'HCA1'): ((83.68, 0.0),), ('HCA1', None, None, 'NH1'): ((83.68, 0.0),), ('NC2D1', 'CC2O1', 'CC311D', 'HCP1'): ((83.68, 0.0),), ('HCP1', 'CC311D', 'CC2O1', 'NC2D1'): ((83.68, 0.0),), ('NC2D1', 'CC2O1', 'CC3162', 'HCP1'): ((83.68, 0.0),), ('HCP1', 'CC3162', 'CC2O1', 'NC2D1'): ((83.68, 0.0),), ('CC2O1', 'NC2D1', 'CC321', 'OC2D1'): ((188.28, 0.0),), ('OC2D1', 'CC321', 'NC2D1', 'CC2O1'): ((188.28, 0.0),), ('CC2O1', 'CC321', 'NC2D1', 'OC2D1'): ((188.28, 0.0),), ('OC2D1', 'NC2D1', 'CC321', 'CC2O1'): ((188.28, 0.0),), ('NHL', None, None, 'H'): ((83.68, 0.0),), ('H', None, None, 'NHL'): ((83.68, 0.0),), ('CL', None, None, 'CTL2'): ((401.664, 0.0),), ('CTL2', None, None, 'CL'): ((401.664, 0.0),), ('C', 'O', 'NH1', 'CTL2'): ((401.664, 0.0),), ('CTL2', 'NH1', 'O', 'C'): ((401.664, 0.0),), ('CC2O1', 'CTL2', 'NC2D1', 'OC2D1'): ((502.08000000000004, 0.0),), ('OC2D1', 'NC2D1', 'CTL2', 'CC2O1'): ((502.08000000000004, 0.0),), ('C', 'CT1', 'O', 'OSL'): ((259.408, 0.0),), ('OSL', 'O', 'CT1', 'C'): ((259.408, 0.0),), ('C', 'CTL2', 'O', 'OSL'): ((259.408, 0.0),), ('OSL', 'O', 'CTL2', 'C'): ((259.408, 0.0),), ('N1', 'HNT1', 'HNT1', 'CNT1'): ((145.6032, 0.0),), ('CNT1', 'HNT1', 'HNT1', 'N1'): ((145.6032, 0.0),)}
+    # Return None to indicate an atom without template name information.
+    atom_name_parts = raw_atom_name.rsplit("-", maxsplit=1)
+    if len(atom_name_parts) &lt; 2:
+        return None
+    templates.add(atom_name_parts[0])
+    return f"{atom_name_prefix}{atom_name_parts[1]}"
 
 def is_valid_improper(atom_indices):
     index_1, index_2, index_3, index_4 = atom_indices
@@ -255610,23 +259286,38 @@ def find_improper(improper_types, atom_classes):
 
 residue_data = []
 
-for residue in topology.residues():
-    # Extract the residue or patch names and atom names from the atom type names.
-    templates = []
-    atom_names = []
-    for atom in residue.atoms():
-        raw_atom_name = data.atomType[atom]
-        atom_is_drude = raw_atom_name.startswith("Drude-")
-        if atom_is_drude:
-            atom_name_parts = raw_atom_name[len("Drude-"):].rsplit("-", maxsplit=1)
-            atom_names.append(f"D{atom_name_parts[1]}")
-        else:
-            atom_name_parts = raw_atom_name.rsplit("-", maxsplit=1)
-            atom_names.append(atom_name_parts[1])
-        templates.append(atom_name_parts[0])
+for residue_index, residue in enumerate(topology.residues()):
+    # Extract the residue or patch names and atom names.
+    template_data = templateForResidue[residue_index]
+    templates = set()
+    if template_data is None:
+        # Multi-residue patch; fall back to parsing atom names because OpenMM
+        # leaves None in templateForResidue in this case.
+        atom_names = []
+        skip_residue = False
+        for atom in residue.atoms():
+            atom_name = extract_atom_name(data.atomType[atom], templates)
+            if atom_name is None:
+                # Skip residues containing atoms without template name data
+                # (they might be from, e.g., another solvent force field file).
+                skip_residue = True
+                break
+            atom_names.append(atom_name)
+        if skip_residue:
+            residue_data.append(([], [], []))
+            continue
+    else:
+        # Extract names from template name.
+        for template_index, template_name in enumerate(template_data.name.split("-")):
+            if template_index:
+                # Patch name.
+                templates.add(template_name.rsplit("_", maxsplit=1)[0])
+            else:
+                # Residue name.
+                templates.add(template_name)
+        atom_names = [template_data.atoms[data.atomTemplateIndexes[atom]].name for atom in residue.atoms()]
 
     # Get all unique residue or patch names that have impropers.
-    templates = set(templates)
     residue_templates = sorted(
         (template for template in templates if template in residue_impropers), key=residue_order.get
     )
@@ -255727,4 +259418,12 @@ if harmonic_impropers:
         harmonic_force.addTorsion(*improper)
 
     sys.addForce(harmonic_force)</Script>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36_2024"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
 </ForceField>
\ No newline at end of file
diff --git a/wrappers/python/openmm/app/data/charmm36_2024/spce.xml b/wrappers/python/openmm/app/data/charmm36_2024/spce.xml
new file mode 100644
index 0000000000..d8cbca6a62
--- /dev/null
+++ b/wrappers/python/openmm/app/data/charmm36_2024/spce.xml
@@ -0,0 +1,460 @@
+<ForceField>
+  <Info>
+    <DateGenerated>2025-02-27</DateGenerated>
+    <Source Source="toppar/non_charmm/toppar_water_ions_spc_e.str" md5hash="5a43bf944d3d6bd537b50538ceb83560" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/non_charmm/toppar_water_ions_spc_e.str</Source>
+    <Source Source="toppar/stream/misc/toppar_ions_won.str" md5hash="f523f7727e7dfa25468cc75f9b880c5b" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/stream/misc/toppar_ions_won.str</Source>
+    <Reference Reference="H.J.C. Berendsen, J. R. Grigera, and T. P. Straatsma. The Missing Term in Effective Pair Potentials. J. Phys. Chem 91:6269-6271, 1987." forcefield="spc-e">H.J.C. Berendsen, J. R. Grigera, and T. P. Straatsma. The Missing Term in Effective Pair Potentials. J. Phys. Chem 91:6269-6271, 1987.</Reference>
+    <Reference Reference="Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063" forcefield="ions">Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063</Reference>
+    <Reference Reference="Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)" forcefield="ions">Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)</Reference>
+    <Reference Reference="Won, Y., &quot;Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential,&quot; Journal of Physical Chemistry A., 116: 11763-11767, 2012." forcefield="ions">Won, Y., "Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential," Journal of Physical Chemistry A., 116: 11763-11767, 2012.</Reference>
+  </Info>
+  <AtomTypes>
+    <Type class="OT" element="O" mass="15.9994" name="SPCE-OH2" />
+    <Type class="HT" element="H" mass="1.008" name="SPCE-H1" />
+    <Type class="HT" element="H" mass="1.008" name="SPCE-H2" />
+    <Type class="OX" element="O" mass="15.9994" name="OH-O1" />
+    <Type class="HX" element="H" mass="1.008" name="OH-H1" />
+    <Type class="LIT" element="Li" mass="6.941" name="LIT-LIT" />
+    <Type class="SOD" element="Na" mass="22.98977" name="SOD-SOD" />
+    <Type class="MG" element="Mg" mass="24.305" name="MG-MG" />
+    <Type class="POT" element="K" mass="39.0983" name="POT-POT" />
+    <Type class="CAL" element="Ca" mass="40.08" name="CAL-CAL" />
+    <Type class="RUB" element="Rb" mass="85.4678" name="RUB-RUB" />
+    <Type class="CES" element="Cs" mass="132.90545" name="CES-CES" />
+    <Type class="BAR" element="Ba" mass="137.327" name="BAR-BAR" />
+    <Type class="ZN" element="Zn" mass="65.37" name="ZN2-ZN" />
+    <Type class="CAD" element="Cd" mass="112.411" name="CD2-CD" />
+    <Type class="CLA" element="Cl" mass="35.45" name="CLA-CLA" />
+    <Type class="CU1P" element="Cu" mass="63.546" name="CU1P-CU1P" />
+    <Type class="AG1P" element="Ag" mass="107.87" name="AG1P-AG1P" />
+    <Type class="AU1P" element="Au" mass="196.97" name="AU1P-AU1P" />
+    <Type class="TI1P" element="Ti" mass="47.867" name="TI1P-TI1P" />
+    <Type class="BE2P" element="Be" mass="9.0122" name="BE2P-BE2P" />
+    <Type class="SR2P" element="Sr" mass="87.62" name="SR2P-SR2P" />
+    <Type class="RA2P" element="Ra" mass="226.03" name="RA2P-RA2P" />
+    <Type class="V2P" element="V" mass="50.942" name="V2P-V2P" />
+    <Type class="CR2P" element="Cr" mass="51.996" name="CR2P-CR2P" />
+    <Type class="MN2P" element="Mn" mass="54.938" name="MN2P-MN2P" />
+    <Type class="FE2P" element="Fe" mass="55.854" name="FE2P-FE2P" />
+    <Type class="CO2P" element="Co" mass="58.933" name="CO2P-CO2P" />
+    <Type class="NI2P" element="Ni" mass="58.693" name="NI2P-NI2P" />
+    <Type class="CU2P" element="Cu" mass="63.546" name="CU2P-CU2P" />
+    <Type class="PD2P" element="Pd" mass="106.42" name="PD2P-PD2P" />
+    <Type class="AG2P" element="Ag" mass="107.87" name="AG2P-AG2P" />
+    <Type class="SN2P" element="Sn" mass="118.71" name="SN2P-SN2P" />
+    <Type class="PT2P" element="Pt" mass="195.08" name="PT2P-PT2P" />
+    <Type class="HG2P" element="Hg" mass="200.59" name="HG2P-HG2P" />
+    <Type class="PB2P" element="Pb" mass="207.2" name="PB2P-PB2P" />
+    <Type class="SM2P" element="Sm" mass="150.36" name="SM2P-SM2P" />
+    <Type class="EU2P" element="Eu" mass="151.96" name="EU2P-EU2P" />
+    <Type class="YB2P" element="Yb" mass="173.05" name="YB2P-YB2P" />
+    <Type class="AL3P" element="Al" mass="26.982" name="AL3P-AL3P" />
+    <Type class="SC3P" element="Sc" mass="44.956" name="SC3P-SC3P" />
+    <Type class="Y3P" element="Y" mass="88.906" name="Y3P-Y3P" />
+    <Type class="LA3P" element="La" mass="138.91" name="LA3P-LA3P" />
+    <Type class="CE3P" element="Ce" mass="140.12" name="CE3P-CE3P" />
+    <Type class="PR3P" element="Pr" mass="140.91" name="PR3P-PR3P" />
+    <Type class="ND3P" element="Nd" mass="144.24" name="ND3P-ND3P" />
+    <Type class="PM3P" element="Pm" mass="144.91" name="PM3P-PM3P" />
+    <Type class="SM3P" element="Sm" mass="150.36" name="SM3P-SM3P" />
+    <Type class="EU3P" element="Eu" mass="151.96" name="EU3P-EU3P" />
+    <Type class="GD3P" element="Gd" mass="157.25" name="GD3P-GD3P" />
+    <Type class="TB3P" element="Tb" mass="158.93" name="TB3P-TB3P" />
+    <Type class="DY3P" element="Dy" mass="162.5" name="DY3P-DY3P" />
+    <Type class="HO3P" element="Ho" mass="164.93" name="HO3P-HO3P" />
+    <Type class="ER3P" element="Er" mass="167.28" name="ER3P-ER3P" />
+    <Type class="YB3P" element="Yb" mass="173.05" name="YB3P-YB3P" />
+    <Type class="LU3P" element="Lu" mass="174.97" name="LU3P-LU3P" />
+    <Type class="U3P" element="U" mass="238.03" name="U3P-U3P" />
+    <Type class="PU3P" element="Pu" mass="244.06" name="PU3P-PU3P" />
+    <Type class="TI3P" element="Ti" mass="47.867" name="TI3P-TI3P" />
+    <Type class="V3P" element="V" mass="50.942" name="V3P-V3P" />
+    <Type class="CR3P" element="Cr" mass="51.996" name="CR3P-CR3P" />
+    <Type class="MN3P" element="Mn" mass="54.938" name="MN3P-MN3P" />
+    <Type class="FE3P" element="Fe" mass="55.854" name="FE3P-FE3P" />
+    <Type class="CO3P" element="Co" mass="58.933" name="CO3P-CO3P" />
+    <Type class="GA3P" element="Ga" mass="69.723" name="GA3P-GA3P" />
+    <Type class="RH3P" element="Rh" mass="102.91" name="RH3P-RH3P" />
+    <Type class="IN3P" element="In" mass="114.82" name="IN3P-IN3P" />
+    <Type class="AU3P" element="Au" mass="196.97" name="AU3P-AU3P" />
+    <Type class="TL3P" element="Tl" mass="204.38" name="TL3P-TL3P" />
+    <Type class="BI3P" element="Bi" mass="208.98" name="BI3P-BI3P" />
+  </AtomTypes>
+  <Residues>
+    <Residue name="SPCE">
+      <Atom charge="-0.8476" name="OH2" type="SPCE-OH2" />
+      <Atom charge="0.4238" name="H1" type="SPCE-H1" />
+      <Atom charge="0.4238" name="H2" type="SPCE-H2" />
+      <Bond atomName1="OH2" atomName2="H1" />
+      <Bond atomName1="OH2" atomName2="H2" />
+    </Residue>
+    <Residue name="OH">
+      <Atom charge="-1.32" name="O1" type="OH-O1" />
+      <Atom charge="0.32" name="H1" type="OH-H1" />
+      <Bond atomName1="O1" atomName2="H1" />
+    </Residue>
+    <Residue name="LIT">
+      <Atom charge="1.0" name="LIT" type="LIT-LIT" />
+    </Residue>
+    <Residue name="SOD">
+      <Atom charge="1.0" name="SOD" type="SOD-SOD" />
+    </Residue>
+    <Residue name="MG">
+      <Atom charge="2.0" name="MG" type="MG-MG" />
+    </Residue>
+    <Residue name="POT">
+      <Atom charge="1.0" name="POT" type="POT-POT" />
+    </Residue>
+    <Residue name="CAL">
+      <Atom charge="2.0" name="CAL" type="CAL-CAL" />
+    </Residue>
+    <Residue name="RUB">
+      <Atom charge="1.0" name="RUB" type="RUB-RUB" />
+    </Residue>
+    <Residue name="CES">
+      <Atom charge="1.0" name="CES" type="CES-CES" />
+    </Residue>
+    <Residue name="BAR">
+      <Atom charge="2.0" name="BAR" type="BAR-BAR" />
+    </Residue>
+    <Residue name="ZN2">
+      <Atom charge="2.0" name="ZN" type="ZN2-ZN" />
+    </Residue>
+    <Residue name="CD2">
+      <Atom charge="2.0" name="CD" type="CD2-CD" />
+    </Residue>
+    <Residue name="CLA">
+      <Atom charge="-1.0" name="CLA" type="CLA-CLA" />
+    </Residue>
+    <Residue name="CU1P">
+      <Atom charge="1.0" name="CU1P" type="CU1P-CU1P" />
+    </Residue>
+    <Residue name="AG1P">
+      <Atom charge="1.0" name="AG1P" type="AG1P-AG1P" />
+    </Residue>
+    <Residue name="AU1P">
+      <Atom charge="1.0" name="AU1P" type="AU1P-AU1P" />
+    </Residue>
+    <Residue name="TI1P">
+      <Atom charge="1.0" name="TI1P" type="TI1P-TI1P" />
+    </Residue>
+    <Residue name="BE2P">
+      <Atom charge="2.0" name="BE2P" type="BE2P-BE2P" />
+    </Residue>
+    <Residue name="SR2P">
+      <Atom charge="2.0" name="SR2P" type="SR2P-SR2P" />
+    </Residue>
+    <Residue name="RA2P">
+      <Atom charge="2.0" name="RA2P" type="RA2P-RA2P" />
+    </Residue>
+    <Residue name="V2P">
+      <Atom charge="2.0" name="V2P" type="V2P-V2P" />
+    </Residue>
+    <Residue name="CR2P">
+      <Atom charge="2.0" name="CR2P" type="CR2P-CR2P" />
+    </Residue>
+    <Residue name="MN2P">
+      <Atom charge="2.0" name="MN2P" type="MN2P-MN2P" />
+    </Residue>
+    <Residue name="FE2P">
+      <Atom charge="2.0" name="FE2P" type="FE2P-FE2P" />
+    </Residue>
+    <Residue name="CO2P">
+      <Atom charge="2.0" name="CO2P" type="CO2P-CO2P" />
+    </Residue>
+    <Residue name="NI2P">
+      <Atom charge="2.0" name="NI2P" type="NI2P-NI2P" />
+    </Residue>
+    <Residue name="CU2P">
+      <Atom charge="2.0" name="CU2P" type="CU2P-CU2P" />
+    </Residue>
+    <Residue name="PD2P">
+      <Atom charge="2.0" name="PD2P" type="PD2P-PD2P" />
+    </Residue>
+    <Residue name="AG2P">
+      <Atom charge="2.0" name="AG2P" type="AG2P-AG2P" />
+    </Residue>
+    <Residue name="SN2P">
+      <Atom charge="2.0" name="SN2P" type="SN2P-SN2P" />
+    </Residue>
+    <Residue name="PT2P">
+      <Atom charge="2.0" name="PT2P" type="PT2P-PT2P" />
+    </Residue>
+    <Residue name="HG2P">
+      <Atom charge="2.0" name="HG2P" type="HG2P-HG2P" />
+    </Residue>
+    <Residue name="PB2P">
+      <Atom charge="2.0" name="PB2P" type="PB2P-PB2P" />
+    </Residue>
+    <Residue name="SM2P">
+      <Atom charge="2.0" name="SM2P" type="SM2P-SM2P" />
+    </Residue>
+    <Residue name="EU2P">
+      <Atom charge="2.0" name="EU2P" type="EU2P-EU2P" />
+    </Residue>
+    <Residue name="YB2P">
+      <Atom charge="2.0" name="YB2P" type="YB2P-YB2P" />
+    </Residue>
+    <Residue name="AL3P">
+      <Atom charge="3.0" name="AL3P" type="AL3P-AL3P" />
+    </Residue>
+    <Residue name="SC3P">
+      <Atom charge="3.0" name="SC3P" type="SC3P-SC3P" />
+    </Residue>
+    <Residue name="Y3P">
+      <Atom charge="3.0" name="Y3P" type="Y3P-Y3P" />
+    </Residue>
+    <Residue name="LA3P">
+      <Atom charge="3.0" name="LA3P" type="LA3P-LA3P" />
+    </Residue>
+    <Residue name="CE3P">
+      <Atom charge="3.0" name="CE3P" type="CE3P-CE3P" />
+    </Residue>
+    <Residue name="PR3P">
+      <Atom charge="3.0" name="PR3P" type="PR3P-PR3P" />
+    </Residue>
+    <Residue name="ND3P">
+      <Atom charge="3.0" name="ND3P" type="ND3P-ND3P" />
+    </Residue>
+    <Residue name="PM3P">
+      <Atom charge="3.0" name="PM3P" type="PM3P-PM3P" />
+    </Residue>
+    <Residue name="SM3P">
+      <Atom charge="3.0" name="SM3P" type="SM3P-SM3P" />
+    </Residue>
+    <Residue name="EU3P">
+      <Atom charge="3.0" name="EU3P" type="EU3P-EU3P" />
+    </Residue>
+    <Residue name="GD3P">
+      <Atom charge="3.0" name="GD3P" type="GD3P-GD3P" />
+    </Residue>
+    <Residue name="TB3P">
+      <Atom charge="3.0" name="TB3P" type="TB3P-TB3P" />
+    </Residue>
+    <Residue name="DY3P">
+      <Atom charge="3.0" name="DY3P" type="DY3P-DY3P" />
+    </Residue>
+    <Residue name="HO3P">
+      <Atom charge="3.0" name="HO3P" type="HO3P-HO3P" />
+    </Residue>
+    <Residue name="ER3P">
+      <Atom charge="3.0" name="ER3P" type="ER3P-ER3P" />
+    </Residue>
+    <Residue name="YB3P">
+      <Atom charge="3.0" name="YB3P" type="YB3P-YB3P" />
+    </Residue>
+    <Residue name="LU3P">
+      <Atom charge="3.0" name="LU3P" type="LU3P-LU3P" />
+    </Residue>
+    <Residue name="U3P">
+      <Atom charge="3.0" name="U3P" type="U3P-U3P" />
+    </Residue>
+    <Residue name="PU3P">
+      <Atom charge="3.0" name="PU3P" type="PU3P-PU3P" />
+    </Residue>
+    <Residue name="TI3P">
+      <Atom charge="3.0" name="TI3P" type="TI3P-TI3P" />
+    </Residue>
+    <Residue name="V3P">
+      <Atom charge="3.0" name="V3P" type="V3P-V3P" />
+    </Residue>
+    <Residue name="CR3P">
+      <Atom charge="3.0" name="CR3P" type="CR3P-CR3P" />
+    </Residue>
+    <Residue name="MN3P">
+      <Atom charge="3.0" name="MN3P" type="MN3P-MN3P" />
+    </Residue>
+    <Residue name="FE3P">
+      <Atom charge="3.0" name="FE3P" type="FE3P-FE3P" />
+    </Residue>
+    <Residue name="CO3P">
+      <Atom charge="3.0" name="CO3P" type="CO3P-CO3P" />
+    </Residue>
+    <Residue name="GA3P">
+      <Atom charge="3.0" name="GA3P" type="GA3P-GA3P" />
+    </Residue>
+    <Residue name="RH3P">
+      <Atom charge="3.0" name="RH3P" type="RH3P-RH3P" />
+    </Residue>
+    <Residue name="IN3P">
+      <Atom charge="3.0" name="IN3P" type="IN3P-IN3P" />
+    </Residue>
+    <Residue name="AU3P">
+      <Atom charge="3.0" name="AU3P" type="AU3P-AU3P" />
+    </Residue>
+    <Residue name="TL3P">
+      <Atom charge="3.0" name="TL3P" type="TL3P-TL3P" />
+    </Residue>
+    <Residue name="BI3P">
+      <Atom charge="3.0" name="BI3P" type="BI3P-BI3P" />
+    </Residue>
+  </Residues>
+  <HarmonicBondForce>
+    <Bond class1="HT" class2="HT" k="0.0" length="0.1633" />
+    <Bond class1="HT" class2="OT" k="376559.99999999994" length="0.1" />
+    <Bond class1="OX" class2="HX" k="456055.99999999994" length="0.097" />
+  </HarmonicBondForce>
+  <HarmonicAngleForce>
+    <Angle angle="1.9106119321581925" class1="HT" class2="OT" class3="HT" k="460.24" />
+  </HarmonicAngleForce>
+  <AmoebaUreyBradleyForce />
+  <NonbondedForce coulomb14scale="1.0" lj14scale="1.0">
+    <UseAttributeFromResidue name="charge" />
+    <Atom class="HT" epsilon="0.0" sigma="1.0" />
+    <Atom class="HX" epsilon="0.0" sigma="1.0" />
+    <Atom class="OT" epsilon="0.0" sigma="1.0" />
+    <Atom class="OX" epsilon="0.0" sigma="1.0" />
+    <Atom class="LIT" epsilon="0.0" sigma="1.0" />
+    <Atom class="SOD" epsilon="0.0" sigma="1.0" />
+    <Atom class="MG" epsilon="0.0" sigma="1.0" />
+    <Atom class="POT" epsilon="0.0" sigma="1.0" />
+    <Atom class="CAL" epsilon="0.0" sigma="1.0" />
+    <Atom class="RUB" epsilon="0.0" sigma="1.0" />
+    <Atom class="CES" epsilon="0.0" sigma="1.0" />
+    <Atom class="BAR" epsilon="0.0" sigma="1.0" />
+    <Atom class="ZN" epsilon="0.0" sigma="1.0" />
+    <Atom class="CAD" epsilon="0.0" sigma="1.0" />
+    <Atom class="CLA" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AG1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AU1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TI1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="BE2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SR2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="RA2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="V2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CR2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="MN2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="FE2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CO2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="NI2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PD2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AG2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SN2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PT2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="HG2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PB2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SM2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="EU2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="YB2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AL3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SC3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="Y3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="LA3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CE3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PR3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="ND3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="EU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="GD3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TB3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="DY3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="HO3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="ER3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="YB3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="LU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="U3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TI3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="V3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CR3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="MN3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="FE3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CO3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="GA3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="RH3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="IN3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TL3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="BI3P" epsilon="0.0" sigma="1.0" />
+  </NonbondedForce>
+  <LennardJonesForce lj14scale="1.0">
+    <Atom class="HT" epsilon="4.184e-06" sigma="1.7817974362806786e-05" />
+    <Atom class="HX" epsilon="0.192464" sigma="0.04000135244450124" />
+    <Atom class="OT" epsilon="0.64973336" sigma="0.3165541325296254" />
+    <Atom class="OX" epsilon="0.50208" sigma="0.30290556416771536" />
+    <Atom class="LIT" epsilon="0.00974872" sigma="0.23118821735741807" />
+    <Atom class="SOD" epsilon="0.1962296" sigma="0.2513670733232967" />
+    <Atom class="MG" epsilon="0.06276" sigma="0.2111429961992604" />
+    <Atom class="POT" epsilon="0.364008" sigma="0.3142645228240047" />
+    <Atom class="CAL" epsilon="0.50208" sigma="0.24357170953956878" />
+    <Atom class="RUB" epsilon="0.6276" sigma="0.3385415128933289" />
+    <Atom class="CES" epsilon="0.79496" sigma="0.37417746161894255" />
+    <Atom class="BAR" epsilon="0.6276" sigma="0.33675971545704825" />
+    <Atom class="ZN" epsilon="1.046" sigma="0.194215920554594" />
+    <Atom class="CAD" epsilon="0.50208" sigma="0.2417899121032881" />
+    <Atom class="CLA" epsilon="0.6276" sigma="0.4044680180357141" />
+    <Atom class="CU1P" epsilon="0.7748768" sigma="0.1535909390073945" />
+    <Atom class="AG1P" epsilon="1.2008079999999999" sigma="0.2163636626875628" />
+    <Atom class="AU1P" epsilon="1.4907592" sigma="0.11250269012676205" />
+    <Atom class="TI1P" epsilon="1.7016328" sigma="0.34401163102271065" />
+    <Atom class="BE2P" epsilon="0.4250944" sigma="0.007127189745122714" />
+    <Atom class="SR2P" epsilon="0.9572992" sigma="0.3306837861993312" />
+    <Atom class="RA2P" epsilon="1.2631496" sigma="0.37237784620829906" />
+    <Atom class="V2P" epsilon="0.6732056" sigma="0.1966569830422985" />
+    <Atom class="CR2P" epsilon="0.6974728" sigma="0.18872798445084948" />
+    <Atom class="MN2P" epsilon="0.7050040000000001" sigma="0.2144749574051053" />
+    <Atom class="FE2P" epsilon="0.667348" sigma="0.1924519410926761" />
+    <Atom class="CO2P" epsilon="0.6439176000000001" sigma="0.16527953018939576" />
+    <Atom class="NI2P" epsilon="0.5999856" sigma="0.13903365395298137" />
+    <Atom class="CU2P" epsilon="0.629692" sigma="0.129198132104712" />
+    <Atom class="PD2P" epsilon="0.7288528" sigma="0.16519044031758173" />
+    <Atom class="AG2P" epsilon="0.7752952" sigma="0.1869105510658432" />
+    <Atom class="SN2P" epsilon="0.7861736" sigma="0.29542201493533654" />
+    <Atom class="PT2P" epsilon="0.6824104" sigma="0.1420270736459329" />
+    <Atom class="HG2P" epsilon="0.8593936" sigma="0.2105728210196506" />
+    <Atom class="PB2P" epsilon="1.0016496000000001" sigma="0.3132399892981433" />
+    <Atom class="SM2P" epsilon="1.0242432" sigma="0.330790694045508" />
+    <Atom class="EU2P" epsilon="0.9907712000000001" sigma="0.3279220001730961" />
+    <Atom class="YB2P" epsilon="0.8593936" sigma="0.28669120749756116" />
+    <Atom class="AL3P" epsilon="0.44601440000000003" sigma="0.039377723341803" />
+    <Atom class="SC3P" epsilon="0.5899439999999999" sigma="0.19544536078562763" />
+    <Atom class="Y3P" epsilon="0.6928704" sigma="0.25183924964391113" />
+    <Atom class="LA3P" epsilon="0.7932864" sigma="0.3158592315294759" />
+    <Atom class="CE3P" epsilon="0.7702744000000001" sigma="0.30495463121943817" />
+    <Atom class="PR3P" epsilon="0.7627432" sigma="0.2956180126533274" />
+    <Atom class="ND3P" epsilon="0.7497728" sigma="0.2886333667031071" />
+    <Atom class="PM3P" epsilon="0.74266" sigma="0.29527947114043407" />
+    <Atom class="SM3P" epsilon="0.7351288" sigma="0.2791542043420939" />
+    <Atom class="EU3P" epsilon="0.728016" sigma="0.2713677495455473" />
+    <Atom class="GD3P" epsilon="0.7209032000000001" sigma="0.2681605141602421" />
+    <Atom class="TB3P" epsilon="0.7083512000000001" sigma="0.2628151218514001" />
+    <Atom class="DY3P" epsilon="0.6999832" sigma="0.2573628216963812" />
+    <Atom class="HO3P" epsilon="0.6928704" sigma="0.247794569463554" />
+    <Atom class="ER3P" epsilon="0.6845024" sigma="0.24362516346265717" />
+    <Atom class="TM3P" epsilon="0.6778080000000001" sigma="0.24029320225681233" />
+    <Atom class="YB3P" epsilon="0.6711136" sigma="0.23077840394707347" />
+    <Atom class="LU3P" epsilon="0.6644192" sigma="0.2407564695902453" />
+    <Atom class="U3P" epsilon="0.7932864" sigma="0.3031193798600691" />
+    <Atom class="PU3P" epsilon="0.7702744000000001" sigma="0.29750671793578487" />
+    <Atom class="TI3P" epsilon="0.537644" sigma="0.14769318949330543" />
+    <Atom class="V3P" epsilon="0.5171424" sigma="0.10943799853635927" />
+    <Atom class="CR3P" epsilon="0.5045904" sigma="0.15022334185282402" />
+    <Atom class="MN3P" epsilon="0.5238368" sigma="0.06849229345062928" />
+    <Atom class="FE3P" epsilon="0.5238368" sigma="0.10090318881657484" />
+    <Atom class="CO3P" epsilon="0.4983144" sigma="0.04598819183040431" />
+    <Atom class="GA3P" epsilon="0.5045904" sigma="0.04042898382920859" />
+    <Atom class="RH3P" epsilon="0.537644" sigma="0.0821943157356277" />
+    <Atom class="IN3P" epsilon="0.6163031999999999" sigma="0.15435711190499518" />
+    <Atom class="AU3P" epsilon="0.5564720000000001" sigma="0.065106878321696" />
+    <Atom class="TL3P" epsilon="0.6815736" sigma="0.15489165113587938" />
+    <Atom class="BI3P" epsilon="0.7740400000000001" sigma="0.24378552523192246" />
+    <NBFixPair class1="CLA" class2="SOD" epsilon="0.35093300000000005" sigma="0.3323943117381606" />
+    <NBFixPair class1="CLA" class2="POT" epsilon="0.477963424" sigma="0.3635757668730725" />
+    <NBFixPair class1="OC" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OCL" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OC2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OG2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+  </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36_2024"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
+</ForceField>
\ No newline at end of file
diff --git a/wrappers/python/openmm/app/data/charmm36_2024/tip3p-pme-b.xml b/wrappers/python/openmm/app/data/charmm36_2024/tip3p-pme-b.xml
new file mode 100644
index 0000000000..3c28f49935
--- /dev/null
+++ b/wrappers/python/openmm/app/data/charmm36_2024/tip3p-pme-b.xml
@@ -0,0 +1,460 @@
+<ForceField>
+  <Info>
+    <DateGenerated>2025-02-27</DateGenerated>
+    <Source Source="toppar/non_charmm/toppar_water_ions_tip3p_pme_b.str" md5hash="772b85f388766661707343bb1947dc1a" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/non_charmm/toppar_water_ions_tip3p_pme_b.str</Source>
+    <Source Source="toppar/stream/misc/toppar_ions_won.str" md5hash="f523f7727e7dfa25468cc75f9b880c5b" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/stream/misc/toppar_ions_won.str</Source>
+    <Reference Reference="D.J. Price and C.L. Brooks III. A modified TIP3P water potential for simulation with Ewald summation. J. Chem. Phys. 121:10096-10103, 2004." forcefield="tip3p-pme-b">D.J. Price and C.L. Brooks III. A modified TIP3P water potential for simulation with Ewald summation. J. Chem. Phys. 121:10096-10103, 2004.</Reference>
+    <Reference Reference="Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063" forcefield="ions">Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063</Reference>
+    <Reference Reference="Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)" forcefield="ions">Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)</Reference>
+    <Reference Reference="Won, Y., &quot;Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential,&quot; Journal of Physical Chemistry A., 116: 11763-11767, 2012." forcefield="ions">Won, Y., "Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential," Journal of Physical Chemistry A., 116: 11763-11767, 2012.</Reference>
+  </Info>
+  <AtomTypes>
+    <Type class="OT" element="O" mass="15.9994" name="TP3B-OH2" />
+    <Type class="HT" element="H" mass="1.008" name="TP3B-H1" />
+    <Type class="HT" element="H" mass="1.008" name="TP3B-H2" />
+    <Type class="OX" element="O" mass="15.9994" name="OH-O1" />
+    <Type class="HX" element="H" mass="1.008" name="OH-H1" />
+    <Type class="LIT" element="Li" mass="6.941" name="LIT-LIT" />
+    <Type class="SOD" element="Na" mass="22.98977" name="SOD-SOD" />
+    <Type class="MG" element="Mg" mass="24.305" name="MG-MG" />
+    <Type class="POT" element="K" mass="39.0983" name="POT-POT" />
+    <Type class="CAL" element="Ca" mass="40.08" name="CAL-CAL" />
+    <Type class="RUB" element="Rb" mass="85.4678" name="RUB-RUB" />
+    <Type class="CES" element="Cs" mass="132.90545" name="CES-CES" />
+    <Type class="BAR" element="Ba" mass="137.327" name="BAR-BAR" />
+    <Type class="ZN" element="Zn" mass="65.37" name="ZN2-ZN" />
+    <Type class="CAD" element="Cd" mass="112.411" name="CD2-CD" />
+    <Type class="CLA" element="Cl" mass="35.45" name="CLA-CLA" />
+    <Type class="CU1P" element="Cu" mass="63.546" name="CU1P-CU1P" />
+    <Type class="AG1P" element="Ag" mass="107.87" name="AG1P-AG1P" />
+    <Type class="AU1P" element="Au" mass="196.97" name="AU1P-AU1P" />
+    <Type class="TI1P" element="Ti" mass="47.867" name="TI1P-TI1P" />
+    <Type class="BE2P" element="Be" mass="9.0122" name="BE2P-BE2P" />
+    <Type class="SR2P" element="Sr" mass="87.62" name="SR2P-SR2P" />
+    <Type class="RA2P" element="Ra" mass="226.03" name="RA2P-RA2P" />
+    <Type class="V2P" element="V" mass="50.942" name="V2P-V2P" />
+    <Type class="CR2P" element="Cr" mass="51.996" name="CR2P-CR2P" />
+    <Type class="MN2P" element="Mn" mass="54.938" name="MN2P-MN2P" />
+    <Type class="FE2P" element="Fe" mass="55.854" name="FE2P-FE2P" />
+    <Type class="CO2P" element="Co" mass="58.933" name="CO2P-CO2P" />
+    <Type class="NI2P" element="Ni" mass="58.693" name="NI2P-NI2P" />
+    <Type class="CU2P" element="Cu" mass="63.546" name="CU2P-CU2P" />
+    <Type class="PD2P" element="Pd" mass="106.42" name="PD2P-PD2P" />
+    <Type class="AG2P" element="Ag" mass="107.87" name="AG2P-AG2P" />
+    <Type class="SN2P" element="Sn" mass="118.71" name="SN2P-SN2P" />
+    <Type class="PT2P" element="Pt" mass="195.08" name="PT2P-PT2P" />
+    <Type class="HG2P" element="Hg" mass="200.59" name="HG2P-HG2P" />
+    <Type class="PB2P" element="Pb" mass="207.2" name="PB2P-PB2P" />
+    <Type class="SM2P" element="Sm" mass="150.36" name="SM2P-SM2P" />
+    <Type class="EU2P" element="Eu" mass="151.96" name="EU2P-EU2P" />
+    <Type class="YB2P" element="Yb" mass="173.05" name="YB2P-YB2P" />
+    <Type class="AL3P" element="Al" mass="26.982" name="AL3P-AL3P" />
+    <Type class="SC3P" element="Sc" mass="44.956" name="SC3P-SC3P" />
+    <Type class="Y3P" element="Y" mass="88.906" name="Y3P-Y3P" />
+    <Type class="LA3P" element="La" mass="138.91" name="LA3P-LA3P" />
+    <Type class="CE3P" element="Ce" mass="140.12" name="CE3P-CE3P" />
+    <Type class="PR3P" element="Pr" mass="140.91" name="PR3P-PR3P" />
+    <Type class="ND3P" element="Nd" mass="144.24" name="ND3P-ND3P" />
+    <Type class="PM3P" element="Pm" mass="144.91" name="PM3P-PM3P" />
+    <Type class="SM3P" element="Sm" mass="150.36" name="SM3P-SM3P" />
+    <Type class="EU3P" element="Eu" mass="151.96" name="EU3P-EU3P" />
+    <Type class="GD3P" element="Gd" mass="157.25" name="GD3P-GD3P" />
+    <Type class="TB3P" element="Tb" mass="158.93" name="TB3P-TB3P" />
+    <Type class="DY3P" element="Dy" mass="162.5" name="DY3P-DY3P" />
+    <Type class="HO3P" element="Ho" mass="164.93" name="HO3P-HO3P" />
+    <Type class="ER3P" element="Er" mass="167.28" name="ER3P-ER3P" />
+    <Type class="YB3P" element="Yb" mass="173.05" name="YB3P-YB3P" />
+    <Type class="LU3P" element="Lu" mass="174.97" name="LU3P-LU3P" />
+    <Type class="U3P" element="U" mass="238.03" name="U3P-U3P" />
+    <Type class="PU3P" element="Pu" mass="244.06" name="PU3P-PU3P" />
+    <Type class="TI3P" element="Ti" mass="47.867" name="TI3P-TI3P" />
+    <Type class="V3P" element="V" mass="50.942" name="V3P-V3P" />
+    <Type class="CR3P" element="Cr" mass="51.996" name="CR3P-CR3P" />
+    <Type class="MN3P" element="Mn" mass="54.938" name="MN3P-MN3P" />
+    <Type class="FE3P" element="Fe" mass="55.854" name="FE3P-FE3P" />
+    <Type class="CO3P" element="Co" mass="58.933" name="CO3P-CO3P" />
+    <Type class="GA3P" element="Ga" mass="69.723" name="GA3P-GA3P" />
+    <Type class="RH3P" element="Rh" mass="102.91" name="RH3P-RH3P" />
+    <Type class="IN3P" element="In" mass="114.82" name="IN3P-IN3P" />
+    <Type class="AU3P" element="Au" mass="196.97" name="AU3P-AU3P" />
+    <Type class="TL3P" element="Tl" mass="204.38" name="TL3P-TL3P" />
+    <Type class="BI3P" element="Bi" mass="208.98" name="BI3P-BI3P" />
+  </AtomTypes>
+  <Residues>
+    <Residue name="TP3B">
+      <Atom charge="-0.83" name="OH2" type="TP3B-OH2" />
+      <Atom charge="0.415" name="H1" type="TP3B-H1" />
+      <Atom charge="0.415" name="H2" type="TP3B-H2" />
+      <Bond atomName1="OH2" atomName2="H1" />
+      <Bond atomName1="OH2" atomName2="H2" />
+    </Residue>
+    <Residue name="OH">
+      <Atom charge="-1.32" name="O1" type="OH-O1" />
+      <Atom charge="0.32" name="H1" type="OH-H1" />
+      <Bond atomName1="O1" atomName2="H1" />
+    </Residue>
+    <Residue name="LIT">
+      <Atom charge="1.0" name="LIT" type="LIT-LIT" />
+    </Residue>
+    <Residue name="SOD">
+      <Atom charge="1.0" name="SOD" type="SOD-SOD" />
+    </Residue>
+    <Residue name="MG">
+      <Atom charge="2.0" name="MG" type="MG-MG" />
+    </Residue>
+    <Residue name="POT">
+      <Atom charge="1.0" name="POT" type="POT-POT" />
+    </Residue>
+    <Residue name="CAL">
+      <Atom charge="2.0" name="CAL" type="CAL-CAL" />
+    </Residue>
+    <Residue name="RUB">
+      <Atom charge="1.0" name="RUB" type="RUB-RUB" />
+    </Residue>
+    <Residue name="CES">
+      <Atom charge="1.0" name="CES" type="CES-CES" />
+    </Residue>
+    <Residue name="BAR">
+      <Atom charge="2.0" name="BAR" type="BAR-BAR" />
+    </Residue>
+    <Residue name="ZN2">
+      <Atom charge="2.0" name="ZN" type="ZN2-ZN" />
+    </Residue>
+    <Residue name="CD2">
+      <Atom charge="2.0" name="CD" type="CD2-CD" />
+    </Residue>
+    <Residue name="CLA">
+      <Atom charge="-1.0" name="CLA" type="CLA-CLA" />
+    </Residue>
+    <Residue name="CU1P">
+      <Atom charge="1.0" name="CU1P" type="CU1P-CU1P" />
+    </Residue>
+    <Residue name="AG1P">
+      <Atom charge="1.0" name="AG1P" type="AG1P-AG1P" />
+    </Residue>
+    <Residue name="AU1P">
+      <Atom charge="1.0" name="AU1P" type="AU1P-AU1P" />
+    </Residue>
+    <Residue name="TI1P">
+      <Atom charge="1.0" name="TI1P" type="TI1P-TI1P" />
+    </Residue>
+    <Residue name="BE2P">
+      <Atom charge="2.0" name="BE2P" type="BE2P-BE2P" />
+    </Residue>
+    <Residue name="SR2P">
+      <Atom charge="2.0" name="SR2P" type="SR2P-SR2P" />
+    </Residue>
+    <Residue name="RA2P">
+      <Atom charge="2.0" name="RA2P" type="RA2P-RA2P" />
+    </Residue>
+    <Residue name="V2P">
+      <Atom charge="2.0" name="V2P" type="V2P-V2P" />
+    </Residue>
+    <Residue name="CR2P">
+      <Atom charge="2.0" name="CR2P" type="CR2P-CR2P" />
+    </Residue>
+    <Residue name="MN2P">
+      <Atom charge="2.0" name="MN2P" type="MN2P-MN2P" />
+    </Residue>
+    <Residue name="FE2P">
+      <Atom charge="2.0" name="FE2P" type="FE2P-FE2P" />
+    </Residue>
+    <Residue name="CO2P">
+      <Atom charge="2.0" name="CO2P" type="CO2P-CO2P" />
+    </Residue>
+    <Residue name="NI2P">
+      <Atom charge="2.0" name="NI2P" type="NI2P-NI2P" />
+    </Residue>
+    <Residue name="CU2P">
+      <Atom charge="2.0" name="CU2P" type="CU2P-CU2P" />
+    </Residue>
+    <Residue name="PD2P">
+      <Atom charge="2.0" name="PD2P" type="PD2P-PD2P" />
+    </Residue>
+    <Residue name="AG2P">
+      <Atom charge="2.0" name="AG2P" type="AG2P-AG2P" />
+    </Residue>
+    <Residue name="SN2P">
+      <Atom charge="2.0" name="SN2P" type="SN2P-SN2P" />
+    </Residue>
+    <Residue name="PT2P">
+      <Atom charge="2.0" name="PT2P" type="PT2P-PT2P" />
+    </Residue>
+    <Residue name="HG2P">
+      <Atom charge="2.0" name="HG2P" type="HG2P-HG2P" />
+    </Residue>
+    <Residue name="PB2P">
+      <Atom charge="2.0" name="PB2P" type="PB2P-PB2P" />
+    </Residue>
+    <Residue name="SM2P">
+      <Atom charge="2.0" name="SM2P" type="SM2P-SM2P" />
+    </Residue>
+    <Residue name="EU2P">
+      <Atom charge="2.0" name="EU2P" type="EU2P-EU2P" />
+    </Residue>
+    <Residue name="YB2P">
+      <Atom charge="2.0" name="YB2P" type="YB2P-YB2P" />
+    </Residue>
+    <Residue name="AL3P">
+      <Atom charge="3.0" name="AL3P" type="AL3P-AL3P" />
+    </Residue>
+    <Residue name="SC3P">
+      <Atom charge="3.0" name="SC3P" type="SC3P-SC3P" />
+    </Residue>
+    <Residue name="Y3P">
+      <Atom charge="3.0" name="Y3P" type="Y3P-Y3P" />
+    </Residue>
+    <Residue name="LA3P">
+      <Atom charge="3.0" name="LA3P" type="LA3P-LA3P" />
+    </Residue>
+    <Residue name="CE3P">
+      <Atom charge="3.0" name="CE3P" type="CE3P-CE3P" />
+    </Residue>
+    <Residue name="PR3P">
+      <Atom charge="3.0" name="PR3P" type="PR3P-PR3P" />
+    </Residue>
+    <Residue name="ND3P">
+      <Atom charge="3.0" name="ND3P" type="ND3P-ND3P" />
+    </Residue>
+    <Residue name="PM3P">
+      <Atom charge="3.0" name="PM3P" type="PM3P-PM3P" />
+    </Residue>
+    <Residue name="SM3P">
+      <Atom charge="3.0" name="SM3P" type="SM3P-SM3P" />
+    </Residue>
+    <Residue name="EU3P">
+      <Atom charge="3.0" name="EU3P" type="EU3P-EU3P" />
+    </Residue>
+    <Residue name="GD3P">
+      <Atom charge="3.0" name="GD3P" type="GD3P-GD3P" />
+    </Residue>
+    <Residue name="TB3P">
+      <Atom charge="3.0" name="TB3P" type="TB3P-TB3P" />
+    </Residue>
+    <Residue name="DY3P">
+      <Atom charge="3.0" name="DY3P" type="DY3P-DY3P" />
+    </Residue>
+    <Residue name="HO3P">
+      <Atom charge="3.0" name="HO3P" type="HO3P-HO3P" />
+    </Residue>
+    <Residue name="ER3P">
+      <Atom charge="3.0" name="ER3P" type="ER3P-ER3P" />
+    </Residue>
+    <Residue name="YB3P">
+      <Atom charge="3.0" name="YB3P" type="YB3P-YB3P" />
+    </Residue>
+    <Residue name="LU3P">
+      <Atom charge="3.0" name="LU3P" type="LU3P-LU3P" />
+    </Residue>
+    <Residue name="U3P">
+      <Atom charge="3.0" name="U3P" type="U3P-U3P" />
+    </Residue>
+    <Residue name="PU3P">
+      <Atom charge="3.0" name="PU3P" type="PU3P-PU3P" />
+    </Residue>
+    <Residue name="TI3P">
+      <Atom charge="3.0" name="TI3P" type="TI3P-TI3P" />
+    </Residue>
+    <Residue name="V3P">
+      <Atom charge="3.0" name="V3P" type="V3P-V3P" />
+    </Residue>
+    <Residue name="CR3P">
+      <Atom charge="3.0" name="CR3P" type="CR3P-CR3P" />
+    </Residue>
+    <Residue name="MN3P">
+      <Atom charge="3.0" name="MN3P" type="MN3P-MN3P" />
+    </Residue>
+    <Residue name="FE3P">
+      <Atom charge="3.0" name="FE3P" type="FE3P-FE3P" />
+    </Residue>
+    <Residue name="CO3P">
+      <Atom charge="3.0" name="CO3P" type="CO3P-CO3P" />
+    </Residue>
+    <Residue name="GA3P">
+      <Atom charge="3.0" name="GA3P" type="GA3P-GA3P" />
+    </Residue>
+    <Residue name="RH3P">
+      <Atom charge="3.0" name="RH3P" type="RH3P-RH3P" />
+    </Residue>
+    <Residue name="IN3P">
+      <Atom charge="3.0" name="IN3P" type="IN3P-IN3P" />
+    </Residue>
+    <Residue name="AU3P">
+      <Atom charge="3.0" name="AU3P" type="AU3P-AU3P" />
+    </Residue>
+    <Residue name="TL3P">
+      <Atom charge="3.0" name="TL3P" type="TL3P-TL3P" />
+    </Residue>
+    <Residue name="BI3P">
+      <Atom charge="3.0" name="BI3P" type="BI3P-BI3P" />
+    </Residue>
+  </Residues>
+  <HarmonicBondForce>
+    <Bond class1="HT" class2="HT" k="0.0" length="0.15139000000000002" />
+    <Bond class1="HT" class2="OT" k="376559.99999999994" length="0.09572000000000001" />
+    <Bond class1="OX" class2="HX" k="456055.99999999994" length="0.097" />
+  </HarmonicBondForce>
+  <HarmonicAngleForce>
+    <Angle angle="1.8242181341844732" class1="HT" class2="OT" class3="HT" k="460.24" />
+  </HarmonicAngleForce>
+  <AmoebaUreyBradleyForce />
+  <NonbondedForce coulomb14scale="1.0" lj14scale="1.0">
+    <UseAttributeFromResidue name="charge" />
+    <Atom class="HT" epsilon="0.0" sigma="1.0" />
+    <Atom class="HX" epsilon="0.0" sigma="1.0" />
+    <Atom class="OT" epsilon="0.0" sigma="1.0" />
+    <Atom class="OX" epsilon="0.0" sigma="1.0" />
+    <Atom class="LIT" epsilon="0.0" sigma="1.0" />
+    <Atom class="SOD" epsilon="0.0" sigma="1.0" />
+    <Atom class="MG" epsilon="0.0" sigma="1.0" />
+    <Atom class="POT" epsilon="0.0" sigma="1.0" />
+    <Atom class="CAL" epsilon="0.0" sigma="1.0" />
+    <Atom class="RUB" epsilon="0.0" sigma="1.0" />
+    <Atom class="CES" epsilon="0.0" sigma="1.0" />
+    <Atom class="BAR" epsilon="0.0" sigma="1.0" />
+    <Atom class="ZN" epsilon="0.0" sigma="1.0" />
+    <Atom class="CAD" epsilon="0.0" sigma="1.0" />
+    <Atom class="CLA" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AG1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AU1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TI1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="BE2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SR2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="RA2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="V2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CR2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="MN2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="FE2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CO2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="NI2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PD2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AG2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SN2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PT2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="HG2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PB2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SM2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="EU2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="YB2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AL3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SC3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="Y3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="LA3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CE3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PR3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="ND3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="EU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="GD3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TB3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="DY3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="HO3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="ER3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="YB3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="LU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="U3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TI3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="V3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CR3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="MN3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="FE3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CO3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="GA3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="RH3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="IN3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TL3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="BI3P" epsilon="0.0" sigma="1.0" />
+  </NonbondedForce>
+  <LennardJonesForce lj14scale="1.0">
+    <Atom class="HT" epsilon="0.0" sigma="1.0" />
+    <Atom class="HX" epsilon="0.192464" sigma="0.04000135244450124" />
+    <Atom class="OT" epsilon="0.426768" sigma="0.31879919729933903" />
+    <Atom class="OX" epsilon="0.50208" sigma="0.30290556416771536" />
+    <Atom class="LIT" epsilon="0.00974872" sigma="0.23118821735741807" />
+    <Atom class="SOD" epsilon="0.1962296" sigma="0.2513670733232967" />
+    <Atom class="MG" epsilon="0.06276" sigma="0.2111429961992604" />
+    <Atom class="POT" epsilon="0.364008" sigma="0.3142645228240047" />
+    <Atom class="CAL" epsilon="0.50208" sigma="0.24357170953956878" />
+    <Atom class="RUB" epsilon="0.6276" sigma="0.3385415128933289" />
+    <Atom class="CES" epsilon="0.79496" sigma="0.37417746161894255" />
+    <Atom class="BAR" epsilon="0.6276" sigma="0.33675971545704825" />
+    <Atom class="ZN" epsilon="1.046" sigma="0.194215920554594" />
+    <Atom class="CAD" epsilon="0.50208" sigma="0.2417899121032881" />
+    <Atom class="CLA" epsilon="0.6276" sigma="0.4044680180357141" />
+    <Atom class="CU1P" epsilon="0.7748768" sigma="0.1535909390073945" />
+    <Atom class="AG1P" epsilon="1.2008079999999999" sigma="0.2163636626875628" />
+    <Atom class="AU1P" epsilon="1.4907592" sigma="0.11250269012676205" />
+    <Atom class="TI1P" epsilon="1.7016328" sigma="0.34401163102271065" />
+    <Atom class="BE2P" epsilon="0.4250944" sigma="0.007127189745122714" />
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+    <Atom class="RA2P" epsilon="1.2631496" sigma="0.37237784620829906" />
+    <Atom class="V2P" epsilon="0.6732056" sigma="0.1966569830422985" />
+    <Atom class="CR2P" epsilon="0.6974728" sigma="0.18872798445084948" />
+    <Atom class="MN2P" epsilon="0.7050040000000001" sigma="0.2144749574051053" />
+    <Atom class="FE2P" epsilon="0.667348" sigma="0.1924519410926761" />
+    <Atom class="CO2P" epsilon="0.6439176000000001" sigma="0.16527953018939576" />
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+    <Atom class="CU2P" epsilon="0.629692" sigma="0.129198132104712" />
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+    <Atom class="AG2P" epsilon="0.7752952" sigma="0.1869105510658432" />
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+    <Atom class="CR3P" epsilon="0.5045904" sigma="0.15022334185282402" />
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+    <Atom class="AU3P" epsilon="0.5564720000000001" sigma="0.065106878321696" />
+    <Atom class="TL3P" epsilon="0.6815736" sigma="0.15489165113587938" />
+    <Atom class="BI3P" epsilon="0.7740400000000001" sigma="0.24378552523192246" />
+    <NBFixPair class1="CLA" class2="SOD" epsilon="0.35093300000000005" sigma="0.3323943117381606" />
+    <NBFixPair class1="CLA" class2="POT" epsilon="0.477963424" sigma="0.3635757668730725" />
+    <NBFixPair class1="OC" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OCL" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OC2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OG2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+  </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36_2024"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
+</ForceField>
\ No newline at end of file
diff --git a/wrappers/python/openmm/app/data/charmm36_2024/tip3p-pme-f.xml b/wrappers/python/openmm/app/data/charmm36_2024/tip3p-pme-f.xml
new file mode 100644
index 0000000000..47657ea941
--- /dev/null
+++ b/wrappers/python/openmm/app/data/charmm36_2024/tip3p-pme-f.xml
@@ -0,0 +1,460 @@
+<ForceField>
+  <Info>
+    <DateGenerated>2025-02-27</DateGenerated>
+    <Source Source="toppar/non_charmm/toppar_water_ions_tip3p_pme_f.str" md5hash="2a6cb5826fd2c30b3430fa8b04f34ec8" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/non_charmm/toppar_water_ions_tip3p_pme_f.str</Source>
+    <Source Source="toppar/stream/misc/toppar_ions_won.str" md5hash="f523f7727e7dfa25468cc75f9b880c5b" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/stream/misc/toppar_ions_won.str</Source>
+    <Reference Reference="D.J. Price and C.L. Brooks III. A modified TIP3P water potential for simulation with Ewald summation. J. Chem. Phys. 121:10096-10103, 2004." forcefield="tip3p-pme-f">D.J. Price and C.L. Brooks III. A modified TIP3P water potential for simulation with Ewald summation. J. Chem. Phys. 121:10096-10103, 2004.</Reference>
+    <Reference Reference="Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063" forcefield="ions">Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063</Reference>
+    <Reference Reference="Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)" forcefield="ions">Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)</Reference>
+    <Reference Reference="Won, Y., &quot;Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential,&quot; Journal of Physical Chemistry A., 116: 11763-11767, 2012." forcefield="ions">Won, Y., "Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential," Journal of Physical Chemistry A., 116: 11763-11767, 2012.</Reference>
+  </Info>
+  <AtomTypes>
+    <Type class="OT" element="O" mass="15.9994" name="TP3F-OH2" />
+    <Type class="HT" element="H" mass="1.008" name="TP3F-H1" />
+    <Type class="HT" element="H" mass="1.008" name="TP3F-H2" />
+    <Type class="OX" element="O" mass="15.9994" name="OH-O1" />
+    <Type class="HX" element="H" mass="1.008" name="OH-H1" />
+    <Type class="LIT" element="Li" mass="6.941" name="LIT-LIT" />
+    <Type class="SOD" element="Na" mass="22.98977" name="SOD-SOD" />
+    <Type class="MG" element="Mg" mass="24.305" name="MG-MG" />
+    <Type class="POT" element="K" mass="39.0983" name="POT-POT" />
+    <Type class="CAL" element="Ca" mass="40.08" name="CAL-CAL" />
+    <Type class="RUB" element="Rb" mass="85.4678" name="RUB-RUB" />
+    <Type class="CES" element="Cs" mass="132.90545" name="CES-CES" />
+    <Type class="BAR" element="Ba" mass="137.327" name="BAR-BAR" />
+    <Type class="ZN" element="Zn" mass="65.37" name="ZN2-ZN" />
+    <Type class="CAD" element="Cd" mass="112.411" name="CD2-CD" />
+    <Type class="CLA" element="Cl" mass="35.45" name="CLA-CLA" />
+    <Type class="CU1P" element="Cu" mass="63.546" name="CU1P-CU1P" />
+    <Type class="AG1P" element="Ag" mass="107.87" name="AG1P-AG1P" />
+    <Type class="AU1P" element="Au" mass="196.97" name="AU1P-AU1P" />
+    <Type class="TI1P" element="Ti" mass="47.867" name="TI1P-TI1P" />
+    <Type class="BE2P" element="Be" mass="9.0122" name="BE2P-BE2P" />
+    <Type class="SR2P" element="Sr" mass="87.62" name="SR2P-SR2P" />
+    <Type class="RA2P" element="Ra" mass="226.03" name="RA2P-RA2P" />
+    <Type class="V2P" element="V" mass="50.942" name="V2P-V2P" />
+    <Type class="CR2P" element="Cr" mass="51.996" name="CR2P-CR2P" />
+    <Type class="MN2P" element="Mn" mass="54.938" name="MN2P-MN2P" />
+    <Type class="FE2P" element="Fe" mass="55.854" name="FE2P-FE2P" />
+    <Type class="CO2P" element="Co" mass="58.933" name="CO2P-CO2P" />
+    <Type class="NI2P" element="Ni" mass="58.693" name="NI2P-NI2P" />
+    <Type class="CU2P" element="Cu" mass="63.546" name="CU2P-CU2P" />
+    <Type class="PD2P" element="Pd" mass="106.42" name="PD2P-PD2P" />
+    <Type class="AG2P" element="Ag" mass="107.87" name="AG2P-AG2P" />
+    <Type class="SN2P" element="Sn" mass="118.71" name="SN2P-SN2P" />
+    <Type class="PT2P" element="Pt" mass="195.08" name="PT2P-PT2P" />
+    <Type class="HG2P" element="Hg" mass="200.59" name="HG2P-HG2P" />
+    <Type class="PB2P" element="Pb" mass="207.2" name="PB2P-PB2P" />
+    <Type class="SM2P" element="Sm" mass="150.36" name="SM2P-SM2P" />
+    <Type class="EU2P" element="Eu" mass="151.96" name="EU2P-EU2P" />
+    <Type class="YB2P" element="Yb" mass="173.05" name="YB2P-YB2P" />
+    <Type class="AL3P" element="Al" mass="26.982" name="AL3P-AL3P" />
+    <Type class="SC3P" element="Sc" mass="44.956" name="SC3P-SC3P" />
+    <Type class="Y3P" element="Y" mass="88.906" name="Y3P-Y3P" />
+    <Type class="LA3P" element="La" mass="138.91" name="LA3P-LA3P" />
+    <Type class="CE3P" element="Ce" mass="140.12" name="CE3P-CE3P" />
+    <Type class="PR3P" element="Pr" mass="140.91" name="PR3P-PR3P" />
+    <Type class="ND3P" element="Nd" mass="144.24" name="ND3P-ND3P" />
+    <Type class="PM3P" element="Pm" mass="144.91" name="PM3P-PM3P" />
+    <Type class="SM3P" element="Sm" mass="150.36" name="SM3P-SM3P" />
+    <Type class="EU3P" element="Eu" mass="151.96" name="EU3P-EU3P" />
+    <Type class="GD3P" element="Gd" mass="157.25" name="GD3P-GD3P" />
+    <Type class="TB3P" element="Tb" mass="158.93" name="TB3P-TB3P" />
+    <Type class="DY3P" element="Dy" mass="162.5" name="DY3P-DY3P" />
+    <Type class="HO3P" element="Ho" mass="164.93" name="HO3P-HO3P" />
+    <Type class="ER3P" element="Er" mass="167.28" name="ER3P-ER3P" />
+    <Type class="YB3P" element="Yb" mass="173.05" name="YB3P-YB3P" />
+    <Type class="LU3P" element="Lu" mass="174.97" name="LU3P-LU3P" />
+    <Type class="U3P" element="U" mass="238.03" name="U3P-U3P" />
+    <Type class="PU3P" element="Pu" mass="244.06" name="PU3P-PU3P" />
+    <Type class="TI3P" element="Ti" mass="47.867" name="TI3P-TI3P" />
+    <Type class="V3P" element="V" mass="50.942" name="V3P-V3P" />
+    <Type class="CR3P" element="Cr" mass="51.996" name="CR3P-CR3P" />
+    <Type class="MN3P" element="Mn" mass="54.938" name="MN3P-MN3P" />
+    <Type class="FE3P" element="Fe" mass="55.854" name="FE3P-FE3P" />
+    <Type class="CO3P" element="Co" mass="58.933" name="CO3P-CO3P" />
+    <Type class="GA3P" element="Ga" mass="69.723" name="GA3P-GA3P" />
+    <Type class="RH3P" element="Rh" mass="102.91" name="RH3P-RH3P" />
+    <Type class="IN3P" element="In" mass="114.82" name="IN3P-IN3P" />
+    <Type class="AU3P" element="Au" mass="196.97" name="AU3P-AU3P" />
+    <Type class="TL3P" element="Tl" mass="204.38" name="TL3P-TL3P" />
+    <Type class="BI3P" element="Bi" mass="208.98" name="BI3P-BI3P" />
+  </AtomTypes>
+  <Residues>
+    <Residue name="TP3F">
+      <Atom charge="-0.83" name="OH2" type="TP3F-OH2" />
+      <Atom charge="0.415" name="H1" type="TP3F-H1" />
+      <Atom charge="0.415" name="H2" type="TP3F-H2" />
+      <Bond atomName1="OH2" atomName2="H1" />
+      <Bond atomName1="OH2" atomName2="H2" />
+    </Residue>
+    <Residue name="OH">
+      <Atom charge="-1.32" name="O1" type="OH-O1" />
+      <Atom charge="0.32" name="H1" type="OH-H1" />
+      <Bond atomName1="O1" atomName2="H1" />
+    </Residue>
+    <Residue name="LIT">
+      <Atom charge="1.0" name="LIT" type="LIT-LIT" />
+    </Residue>
+    <Residue name="SOD">
+      <Atom charge="1.0" name="SOD" type="SOD-SOD" />
+    </Residue>
+    <Residue name="MG">
+      <Atom charge="2.0" name="MG" type="MG-MG" />
+    </Residue>
+    <Residue name="POT">
+      <Atom charge="1.0" name="POT" type="POT-POT" />
+    </Residue>
+    <Residue name="CAL">
+      <Atom charge="2.0" name="CAL" type="CAL-CAL" />
+    </Residue>
+    <Residue name="RUB">
+      <Atom charge="1.0" name="RUB" type="RUB-RUB" />
+    </Residue>
+    <Residue name="CES">
+      <Atom charge="1.0" name="CES" type="CES-CES" />
+    </Residue>
+    <Residue name="BAR">
+      <Atom charge="2.0" name="BAR" type="BAR-BAR" />
+    </Residue>
+    <Residue name="ZN2">
+      <Atom charge="2.0" name="ZN" type="ZN2-ZN" />
+    </Residue>
+    <Residue name="CD2">
+      <Atom charge="2.0" name="CD" type="CD2-CD" />
+    </Residue>
+    <Residue name="CLA">
+      <Atom charge="-1.0" name="CLA" type="CLA-CLA" />
+    </Residue>
+    <Residue name="CU1P">
+      <Atom charge="1.0" name="CU1P" type="CU1P-CU1P" />
+    </Residue>
+    <Residue name="AG1P">
+      <Atom charge="1.0" name="AG1P" type="AG1P-AG1P" />
+    </Residue>
+    <Residue name="AU1P">
+      <Atom charge="1.0" name="AU1P" type="AU1P-AU1P" />
+    </Residue>
+    <Residue name="TI1P">
+      <Atom charge="1.0" name="TI1P" type="TI1P-TI1P" />
+    </Residue>
+    <Residue name="BE2P">
+      <Atom charge="2.0" name="BE2P" type="BE2P-BE2P" />
+    </Residue>
+    <Residue name="SR2P">
+      <Atom charge="2.0" name="SR2P" type="SR2P-SR2P" />
+    </Residue>
+    <Residue name="RA2P">
+      <Atom charge="2.0" name="RA2P" type="RA2P-RA2P" />
+    </Residue>
+    <Residue name="V2P">
+      <Atom charge="2.0" name="V2P" type="V2P-V2P" />
+    </Residue>
+    <Residue name="CR2P">
+      <Atom charge="2.0" name="CR2P" type="CR2P-CR2P" />
+    </Residue>
+    <Residue name="MN2P">
+      <Atom charge="2.0" name="MN2P" type="MN2P-MN2P" />
+    </Residue>
+    <Residue name="FE2P">
+      <Atom charge="2.0" name="FE2P" type="FE2P-FE2P" />
+    </Residue>
+    <Residue name="CO2P">
+      <Atom charge="2.0" name="CO2P" type="CO2P-CO2P" />
+    </Residue>
+    <Residue name="NI2P">
+      <Atom charge="2.0" name="NI2P" type="NI2P-NI2P" />
+    </Residue>
+    <Residue name="CU2P">
+      <Atom charge="2.0" name="CU2P" type="CU2P-CU2P" />
+    </Residue>
+    <Residue name="PD2P">
+      <Atom charge="2.0" name="PD2P" type="PD2P-PD2P" />
+    </Residue>
+    <Residue name="AG2P">
+      <Atom charge="2.0" name="AG2P" type="AG2P-AG2P" />
+    </Residue>
+    <Residue name="SN2P">
+      <Atom charge="2.0" name="SN2P" type="SN2P-SN2P" />
+    </Residue>
+    <Residue name="PT2P">
+      <Atom charge="2.0" name="PT2P" type="PT2P-PT2P" />
+    </Residue>
+    <Residue name="HG2P">
+      <Atom charge="2.0" name="HG2P" type="HG2P-HG2P" />
+    </Residue>
+    <Residue name="PB2P">
+      <Atom charge="2.0" name="PB2P" type="PB2P-PB2P" />
+    </Residue>
+    <Residue name="SM2P">
+      <Atom charge="2.0" name="SM2P" type="SM2P-SM2P" />
+    </Residue>
+    <Residue name="EU2P">
+      <Atom charge="2.0" name="EU2P" type="EU2P-EU2P" />
+    </Residue>
+    <Residue name="YB2P">
+      <Atom charge="2.0" name="YB2P" type="YB2P-YB2P" />
+    </Residue>
+    <Residue name="AL3P">
+      <Atom charge="3.0" name="AL3P" type="AL3P-AL3P" />
+    </Residue>
+    <Residue name="SC3P">
+      <Atom charge="3.0" name="SC3P" type="SC3P-SC3P" />
+    </Residue>
+    <Residue name="Y3P">
+      <Atom charge="3.0" name="Y3P" type="Y3P-Y3P" />
+    </Residue>
+    <Residue name="LA3P">
+      <Atom charge="3.0" name="LA3P" type="LA3P-LA3P" />
+    </Residue>
+    <Residue name="CE3P">
+      <Atom charge="3.0" name="CE3P" type="CE3P-CE3P" />
+    </Residue>
+    <Residue name="PR3P">
+      <Atom charge="3.0" name="PR3P" type="PR3P-PR3P" />
+    </Residue>
+    <Residue name="ND3P">
+      <Atom charge="3.0" name="ND3P" type="ND3P-ND3P" />
+    </Residue>
+    <Residue name="PM3P">
+      <Atom charge="3.0" name="PM3P" type="PM3P-PM3P" />
+    </Residue>
+    <Residue name="SM3P">
+      <Atom charge="3.0" name="SM3P" type="SM3P-SM3P" />
+    </Residue>
+    <Residue name="EU3P">
+      <Atom charge="3.0" name="EU3P" type="EU3P-EU3P" />
+    </Residue>
+    <Residue name="GD3P">
+      <Atom charge="3.0" name="GD3P" type="GD3P-GD3P" />
+    </Residue>
+    <Residue name="TB3P">
+      <Atom charge="3.0" name="TB3P" type="TB3P-TB3P" />
+    </Residue>
+    <Residue name="DY3P">
+      <Atom charge="3.0" name="DY3P" type="DY3P-DY3P" />
+    </Residue>
+    <Residue name="HO3P">
+      <Atom charge="3.0" name="HO3P" type="HO3P-HO3P" />
+    </Residue>
+    <Residue name="ER3P">
+      <Atom charge="3.0" name="ER3P" type="ER3P-ER3P" />
+    </Residue>
+    <Residue name="YB3P">
+      <Atom charge="3.0" name="YB3P" type="YB3P-YB3P" />
+    </Residue>
+    <Residue name="LU3P">
+      <Atom charge="3.0" name="LU3P" type="LU3P-LU3P" />
+    </Residue>
+    <Residue name="U3P">
+      <Atom charge="3.0" name="U3P" type="U3P-U3P" />
+    </Residue>
+    <Residue name="PU3P">
+      <Atom charge="3.0" name="PU3P" type="PU3P-PU3P" />
+    </Residue>
+    <Residue name="TI3P">
+      <Atom charge="3.0" name="TI3P" type="TI3P-TI3P" />
+    </Residue>
+    <Residue name="V3P">
+      <Atom charge="3.0" name="V3P" type="V3P-V3P" />
+    </Residue>
+    <Residue name="CR3P">
+      <Atom charge="3.0" name="CR3P" type="CR3P-CR3P" />
+    </Residue>
+    <Residue name="MN3P">
+      <Atom charge="3.0" name="MN3P" type="MN3P-MN3P" />
+    </Residue>
+    <Residue name="FE3P">
+      <Atom charge="3.0" name="FE3P" type="FE3P-FE3P" />
+    </Residue>
+    <Residue name="CO3P">
+      <Atom charge="3.0" name="CO3P" type="CO3P-CO3P" />
+    </Residue>
+    <Residue name="GA3P">
+      <Atom charge="3.0" name="GA3P" type="GA3P-GA3P" />
+    </Residue>
+    <Residue name="RH3P">
+      <Atom charge="3.0" name="RH3P" type="RH3P-RH3P" />
+    </Residue>
+    <Residue name="IN3P">
+      <Atom charge="3.0" name="IN3P" type="IN3P-IN3P" />
+    </Residue>
+    <Residue name="AU3P">
+      <Atom charge="3.0" name="AU3P" type="AU3P-AU3P" />
+    </Residue>
+    <Residue name="TL3P">
+      <Atom charge="3.0" name="TL3P" type="TL3P-TL3P" />
+    </Residue>
+    <Residue name="BI3P">
+      <Atom charge="3.0" name="BI3P" type="BI3P-BI3P" />
+    </Residue>
+  </Residues>
+  <HarmonicBondForce>
+    <Bond class1="HT" class2="HT" k="0.0" length="0.15139000000000002" />
+    <Bond class1="HT" class2="OT" k="376559.99999999994" length="0.09572000000000001" />
+    <Bond class1="OX" class2="HX" k="456055.99999999994" length="0.097" />
+  </HarmonicBondForce>
+  <HarmonicAngleForce>
+    <Angle angle="1.8242181341844732" class1="HT" class2="OT" class3="HT" k="460.24" />
+  </HarmonicAngleForce>
+  <AmoebaUreyBradleyForce />
+  <NonbondedForce coulomb14scale="1.0" lj14scale="1.0">
+    <UseAttributeFromResidue name="charge" />
+    <Atom class="HT" epsilon="0.0" sigma="1.0" />
+    <Atom class="HX" epsilon="0.0" sigma="1.0" />
+    <Atom class="OT" epsilon="0.0" sigma="1.0" />
+    <Atom class="OX" epsilon="0.0" sigma="1.0" />
+    <Atom class="LIT" epsilon="0.0" sigma="1.0" />
+    <Atom class="SOD" epsilon="0.0" sigma="1.0" />
+    <Atom class="MG" epsilon="0.0" sigma="1.0" />
+    <Atom class="POT" epsilon="0.0" sigma="1.0" />
+    <Atom class="CAL" epsilon="0.0" sigma="1.0" />
+    <Atom class="RUB" epsilon="0.0" sigma="1.0" />
+    <Atom class="CES" epsilon="0.0" sigma="1.0" />
+    <Atom class="BAR" epsilon="0.0" sigma="1.0" />
+    <Atom class="ZN" epsilon="0.0" sigma="1.0" />
+    <Atom class="CAD" epsilon="0.0" sigma="1.0" />
+    <Atom class="CLA" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AG1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AU1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TI1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="BE2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SR2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="RA2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="V2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CR2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="MN2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="FE2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CO2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="NI2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PD2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AG2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SN2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PT2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="HG2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PB2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SM2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="EU2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="YB2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AL3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SC3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="Y3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="LA3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CE3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PR3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="ND3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="EU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="GD3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TB3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="DY3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="HO3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="ER3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="YB3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="LU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="U3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TI3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="V3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CR3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="MN3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="FE3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CO3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="GA3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="RH3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="IN3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TL3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="BI3P" epsilon="0.0" sigma="1.0" />
+  </NonbondedForce>
+  <LennardJonesForce lj14scale="1.0">
+    <Atom class="HT" epsilon="0.0" sigma="1.0" />
+    <Atom class="HX" epsilon="0.192464" sigma="0.04000135244450124" />
+    <Atom class="OT" epsilon="0.410032" sigma="0.3194050084276745" />
+    <Atom class="OX" epsilon="0.50208" sigma="0.30290556416771536" />
+    <Atom class="LIT" epsilon="0.00974872" sigma="0.23118821735741807" />
+    <Atom class="SOD" epsilon="0.1962296" sigma="0.2513670733232967" />
+    <Atom class="MG" epsilon="0.06276" sigma="0.2111429961992604" />
+    <Atom class="POT" epsilon="0.364008" sigma="0.3142645228240047" />
+    <Atom class="CAL" epsilon="0.50208" sigma="0.24357170953956878" />
+    <Atom class="RUB" epsilon="0.6276" sigma="0.3385415128933289" />
+    <Atom class="CES" epsilon="0.79496" sigma="0.37417746161894255" />
+    <Atom class="BAR" epsilon="0.6276" sigma="0.33675971545704825" />
+    <Atom class="ZN" epsilon="1.046" sigma="0.194215920554594" />
+    <Atom class="CAD" epsilon="0.50208" sigma="0.2417899121032881" />
+    <Atom class="CLA" epsilon="0.6276" sigma="0.4044680180357141" />
+    <Atom class="CU1P" epsilon="0.7748768" sigma="0.1535909390073945" />
+    <Atom class="AG1P" epsilon="1.2008079999999999" sigma="0.2163636626875628" />
+    <Atom class="AU1P" epsilon="1.4907592" sigma="0.11250269012676205" />
+    <Atom class="TI1P" epsilon="1.7016328" sigma="0.34401163102271065" />
+    <Atom class="BE2P" epsilon="0.4250944" sigma="0.007127189745122714" />
+    <Atom class="SR2P" epsilon="0.9572992" sigma="0.3306837861993312" />
+    <Atom class="RA2P" epsilon="1.2631496" sigma="0.37237784620829906" />
+    <Atom class="V2P" epsilon="0.6732056" sigma="0.1966569830422985" />
+    <Atom class="CR2P" epsilon="0.6974728" sigma="0.18872798445084948" />
+    <Atom class="MN2P" epsilon="0.7050040000000001" sigma="0.2144749574051053" />
+    <Atom class="FE2P" epsilon="0.667348" sigma="0.1924519410926761" />
+    <Atom class="CO2P" epsilon="0.6439176000000001" sigma="0.16527953018939576" />
+    <Atom class="NI2P" epsilon="0.5999856" sigma="0.13903365395298137" />
+    <Atom class="CU2P" epsilon="0.629692" sigma="0.129198132104712" />
+    <Atom class="PD2P" epsilon="0.7288528" sigma="0.16519044031758173" />
+    <Atom class="AG2P" epsilon="0.7752952" sigma="0.1869105510658432" />
+    <Atom class="SN2P" epsilon="0.7861736" sigma="0.29542201493533654" />
+    <Atom class="PT2P" epsilon="0.6824104" sigma="0.1420270736459329" />
+    <Atom class="HG2P" epsilon="0.8593936" sigma="0.2105728210196506" />
+    <Atom class="PB2P" epsilon="1.0016496000000001" sigma="0.3132399892981433" />
+    <Atom class="SM2P" epsilon="1.0242432" sigma="0.330790694045508" />
+    <Atom class="EU2P" epsilon="0.9907712000000001" sigma="0.3279220001730961" />
+    <Atom class="YB2P" epsilon="0.8593936" sigma="0.28669120749756116" />
+    <Atom class="AL3P" epsilon="0.44601440000000003" sigma="0.039377723341803" />
+    <Atom class="SC3P" epsilon="0.5899439999999999" sigma="0.19544536078562763" />
+    <Atom class="Y3P" epsilon="0.6928704" sigma="0.25183924964391113" />
+    <Atom class="LA3P" epsilon="0.7932864" sigma="0.3158592315294759" />
+    <Atom class="CE3P" epsilon="0.7702744000000001" sigma="0.30495463121943817" />
+    <Atom class="PR3P" epsilon="0.7627432" sigma="0.2956180126533274" />
+    <Atom class="ND3P" epsilon="0.7497728" sigma="0.2886333667031071" />
+    <Atom class="PM3P" epsilon="0.74266" sigma="0.29527947114043407" />
+    <Atom class="SM3P" epsilon="0.7351288" sigma="0.2791542043420939" />
+    <Atom class="EU3P" epsilon="0.728016" sigma="0.2713677495455473" />
+    <Atom class="GD3P" epsilon="0.7209032000000001" sigma="0.2681605141602421" />
+    <Atom class="TB3P" epsilon="0.7083512000000001" sigma="0.2628151218514001" />
+    <Atom class="DY3P" epsilon="0.6999832" sigma="0.2573628216963812" />
+    <Atom class="HO3P" epsilon="0.6928704" sigma="0.247794569463554" />
+    <Atom class="ER3P" epsilon="0.6845024" sigma="0.24362516346265717" />
+    <Atom class="TM3P" epsilon="0.6778080000000001" sigma="0.24029320225681233" />
+    <Atom class="YB3P" epsilon="0.6711136" sigma="0.23077840394707347" />
+    <Atom class="LU3P" epsilon="0.6644192" sigma="0.2407564695902453" />
+    <Atom class="U3P" epsilon="0.7932864" sigma="0.3031193798600691" />
+    <Atom class="PU3P" epsilon="0.7702744000000001" sigma="0.29750671793578487" />
+    <Atom class="TI3P" epsilon="0.537644" sigma="0.14769318949330543" />
+    <Atom class="V3P" epsilon="0.5171424" sigma="0.10943799853635927" />
+    <Atom class="CR3P" epsilon="0.5045904" sigma="0.15022334185282402" />
+    <Atom class="MN3P" epsilon="0.5238368" sigma="0.06849229345062928" />
+    <Atom class="FE3P" epsilon="0.5238368" sigma="0.10090318881657484" />
+    <Atom class="CO3P" epsilon="0.4983144" sigma="0.04598819183040431" />
+    <Atom class="GA3P" epsilon="0.5045904" sigma="0.04042898382920859" />
+    <Atom class="RH3P" epsilon="0.537644" sigma="0.0821943157356277" />
+    <Atom class="IN3P" epsilon="0.6163031999999999" sigma="0.15435711190499518" />
+    <Atom class="AU3P" epsilon="0.5564720000000001" sigma="0.065106878321696" />
+    <Atom class="TL3P" epsilon="0.6815736" sigma="0.15489165113587938" />
+    <Atom class="BI3P" epsilon="0.7740400000000001" sigma="0.24378552523192246" />
+    <NBFixPair class1="CLA" class2="SOD" epsilon="0.35093300000000005" sigma="0.3323943117381606" />
+    <NBFixPair class1="CLA" class2="POT" epsilon="0.477963424" sigma="0.3635757668730725" />
+    <NBFixPair class1="OC" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OCL" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OC2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OG2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+  </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36_2024"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
+</ForceField>
\ No newline at end of file
diff --git a/wrappers/python/openmm/app/data/charmm36_2024/tip4p2005.xml b/wrappers/python/openmm/app/data/charmm36_2024/tip4p2005.xml
new file mode 100644
index 0000000000..fb92496f47
--- /dev/null
+++ b/wrappers/python/openmm/app/data/charmm36_2024/tip4p2005.xml
@@ -0,0 +1,466 @@
+<ForceField>
+  <Info>
+    <DateGenerated>2025-02-27</DateGenerated>
+    <Source Source="toppar/non_charmm/toppar_water_ions_tip4p_2005.str" md5hash="e2932421df3f88ec82c5a7b9b6c8292c" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/non_charmm/toppar_water_ions_tip4p_2005.str</Source>
+    <Source Source="toppar/stream/misc/toppar_ions_won.str" md5hash="f523f7727e7dfa25468cc75f9b880c5b" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/stream/misc/toppar_ions_won.str</Source>
+    <Reference Reference="J.L.F. Abascal and C. Vega. A general purpose model for the condensed phases of water: TIP4P/2005 J. Chem. Phys. 123:234505, 2005." forcefield="tip4p-2005">J.L.F. Abascal and C. Vega. A general purpose model for the condensed phases of water: TIP4P/2005 J. Chem. Phys. 123:234505, 2005.</Reference>
+    <Reference Reference="Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063" forcefield="ions">Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063</Reference>
+    <Reference Reference="Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)" forcefield="ions">Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)</Reference>
+    <Reference Reference="Won, Y., &quot;Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential,&quot; Journal of Physical Chemistry A., 116: 11763-11767, 2012." forcefield="ions">Won, Y., "Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential," Journal of Physical Chemistry A., 116: 11763-11767, 2012.</Reference>
+  </Info>
+  <AtomTypes>
+    <Type class="OT" element="O" mass="15.9994" name="TP45-OH2" />
+    <Type class="LP" mass="0.0" name="TP45-OM" />
+    <Type class="HT" element="H" mass="1.008" name="TP45-H1" />
+    <Type class="HT" element="H" mass="1.008" name="TP45-H2" />
+    <Type class="OX" element="O" mass="15.9994" name="OH-O1" />
+    <Type class="HX" element="H" mass="1.008" name="OH-H1" />
+    <Type class="LIT" element="Li" mass="6.941" name="LIT-LIT" />
+    <Type class="SOD" element="Na" mass="22.98977" name="SOD-SOD" />
+    <Type class="MG" element="Mg" mass="24.305" name="MG-MG" />
+    <Type class="POT" element="K" mass="39.0983" name="POT-POT" />
+    <Type class="CAL" element="Ca" mass="40.08" name="CAL-CAL" />
+    <Type class="RUB" element="Rb" mass="85.4678" name="RUB-RUB" />
+    <Type class="CES" element="Cs" mass="132.90545" name="CES-CES" />
+    <Type class="BAR" element="Ba" mass="137.327" name="BAR-BAR" />
+    <Type class="ZN" element="Zn" mass="65.37" name="ZN2-ZN" />
+    <Type class="CAD" element="Cd" mass="112.411" name="CD2-CD" />
+    <Type class="CLA" element="Cl" mass="35.45" name="CLA-CLA" />
+    <Type class="CU1P" element="Cu" mass="63.546" name="CU1P-CU1P" />
+    <Type class="AG1P" element="Ag" mass="107.87" name="AG1P-AG1P" />
+    <Type class="AU1P" element="Au" mass="196.97" name="AU1P-AU1P" />
+    <Type class="TI1P" element="Ti" mass="47.867" name="TI1P-TI1P" />
+    <Type class="BE2P" element="Be" mass="9.0122" name="BE2P-BE2P" />
+    <Type class="SR2P" element="Sr" mass="87.62" name="SR2P-SR2P" />
+    <Type class="RA2P" element="Ra" mass="226.03" name="RA2P-RA2P" />
+    <Type class="V2P" element="V" mass="50.942" name="V2P-V2P" />
+    <Type class="CR2P" element="Cr" mass="51.996" name="CR2P-CR2P" />
+    <Type class="MN2P" element="Mn" mass="54.938" name="MN2P-MN2P" />
+    <Type class="FE2P" element="Fe" mass="55.854" name="FE2P-FE2P" />
+    <Type class="CO2P" element="Co" mass="58.933" name="CO2P-CO2P" />
+    <Type class="NI2P" element="Ni" mass="58.693" name="NI2P-NI2P" />
+    <Type class="CU2P" element="Cu" mass="63.546" name="CU2P-CU2P" />
+    <Type class="PD2P" element="Pd" mass="106.42" name="PD2P-PD2P" />
+    <Type class="AG2P" element="Ag" mass="107.87" name="AG2P-AG2P" />
+    <Type class="SN2P" element="Sn" mass="118.71" name="SN2P-SN2P" />
+    <Type class="PT2P" element="Pt" mass="195.08" name="PT2P-PT2P" />
+    <Type class="HG2P" element="Hg" mass="200.59" name="HG2P-HG2P" />
+    <Type class="PB2P" element="Pb" mass="207.2" name="PB2P-PB2P" />
+    <Type class="SM2P" element="Sm" mass="150.36" name="SM2P-SM2P" />
+    <Type class="EU2P" element="Eu" mass="151.96" name="EU2P-EU2P" />
+    <Type class="YB2P" element="Yb" mass="173.05" name="YB2P-YB2P" />
+    <Type class="AL3P" element="Al" mass="26.982" name="AL3P-AL3P" />
+    <Type class="SC3P" element="Sc" mass="44.956" name="SC3P-SC3P" />
+    <Type class="Y3P" element="Y" mass="88.906" name="Y3P-Y3P" />
+    <Type class="LA3P" element="La" mass="138.91" name="LA3P-LA3P" />
+    <Type class="CE3P" element="Ce" mass="140.12" name="CE3P-CE3P" />
+    <Type class="PR3P" element="Pr" mass="140.91" name="PR3P-PR3P" />
+    <Type class="ND3P" element="Nd" mass="144.24" name="ND3P-ND3P" />
+    <Type class="PM3P" element="Pm" mass="144.91" name="PM3P-PM3P" />
+    <Type class="SM3P" element="Sm" mass="150.36" name="SM3P-SM3P" />
+    <Type class="EU3P" element="Eu" mass="151.96" name="EU3P-EU3P" />
+    <Type class="GD3P" element="Gd" mass="157.25" name="GD3P-GD3P" />
+    <Type class="TB3P" element="Tb" mass="158.93" name="TB3P-TB3P" />
+    <Type class="DY3P" element="Dy" mass="162.5" name="DY3P-DY3P" />
+    <Type class="HO3P" element="Ho" mass="164.93" name="HO3P-HO3P" />
+    <Type class="ER3P" element="Er" mass="167.28" name="ER3P-ER3P" />
+    <Type class="YB3P" element="Yb" mass="173.05" name="YB3P-YB3P" />
+    <Type class="LU3P" element="Lu" mass="174.97" name="LU3P-LU3P" />
+    <Type class="U3P" element="U" mass="238.03" name="U3P-U3P" />
+    <Type class="PU3P" element="Pu" mass="244.06" name="PU3P-PU3P" />
+    <Type class="TI3P" element="Ti" mass="47.867" name="TI3P-TI3P" />
+    <Type class="V3P" element="V" mass="50.942" name="V3P-V3P" />
+    <Type class="CR3P" element="Cr" mass="51.996" name="CR3P-CR3P" />
+    <Type class="MN3P" element="Mn" mass="54.938" name="MN3P-MN3P" />
+    <Type class="FE3P" element="Fe" mass="55.854" name="FE3P-FE3P" />
+    <Type class="CO3P" element="Co" mass="58.933" name="CO3P-CO3P" />
+    <Type class="GA3P" element="Ga" mass="69.723" name="GA3P-GA3P" />
+    <Type class="RH3P" element="Rh" mass="102.91" name="RH3P-RH3P" />
+    <Type class="IN3P" element="In" mass="114.82" name="IN3P-IN3P" />
+    <Type class="AU3P" element="Au" mass="196.97" name="AU3P-AU3P" />
+    <Type class="TL3P" element="Tl" mass="204.38" name="TL3P-TL3P" />
+    <Type class="BI3P" element="Bi" mass="208.98" name="BI3P-BI3P" />
+  </AtomTypes>
+  <Residues>
+    <Residue name="TP45">
+      <Atom charge="0.0" name="OH2" type="TP45-OH2" />
+      <Atom charge="-1.1128" name="OM" type="TP45-OM" />
+      <Atom charge="0.5564" name="H1" type="TP45-H1" />
+      <Atom charge="0.5564" name="H2" type="TP45-H2" />
+      <Bond atomName1="OH2" atomName2="H1" />
+      <Bond atomName1="OH2" atomName2="H2" />
+      <VirtualSite atomName1="OH2" atomName2="H2" atomName3="H1" p1="0.015459999999999998" p2="0" p3="0" siteName="OM" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.5" wx3="0.5" wy1="0" wy2="-1" wy3="1" />
+    </Residue>
+    <Residue name="OH">
+      <Atom charge="-1.32" name="O1" type="OH-O1" />
+      <Atom charge="0.32" name="H1" type="OH-H1" />
+      <Bond atomName1="O1" atomName2="H1" />
+    </Residue>
+    <Residue name="LIT">
+      <Atom charge="1.0" name="LIT" type="LIT-LIT" />
+    </Residue>
+    <Residue name="SOD">
+      <Atom charge="1.0" name="SOD" type="SOD-SOD" />
+    </Residue>
+    <Residue name="MG">
+      <Atom charge="2.0" name="MG" type="MG-MG" />
+    </Residue>
+    <Residue name="POT">
+      <Atom charge="1.0" name="POT" type="POT-POT" />
+    </Residue>
+    <Residue name="CAL">
+      <Atom charge="2.0" name="CAL" type="CAL-CAL" />
+    </Residue>
+    <Residue name="RUB">
+      <Atom charge="1.0" name="RUB" type="RUB-RUB" />
+    </Residue>
+    <Residue name="CES">
+      <Atom charge="1.0" name="CES" type="CES-CES" />
+    </Residue>
+    <Residue name="BAR">
+      <Atom charge="2.0" name="BAR" type="BAR-BAR" />
+    </Residue>
+    <Residue name="ZN2">
+      <Atom charge="2.0" name="ZN" type="ZN2-ZN" />
+    </Residue>
+    <Residue name="CD2">
+      <Atom charge="2.0" name="CD" type="CD2-CD" />
+    </Residue>
+    <Residue name="CLA">
+      <Atom charge="-1.0" name="CLA" type="CLA-CLA" />
+    </Residue>
+    <Residue name="CU1P">
+      <Atom charge="1.0" name="CU1P" type="CU1P-CU1P" />
+    </Residue>
+    <Residue name="AG1P">
+      <Atom charge="1.0" name="AG1P" type="AG1P-AG1P" />
+    </Residue>
+    <Residue name="AU1P">
+      <Atom charge="1.0" name="AU1P" type="AU1P-AU1P" />
+    </Residue>
+    <Residue name="TI1P">
+      <Atom charge="1.0" name="TI1P" type="TI1P-TI1P" />
+    </Residue>
+    <Residue name="BE2P">
+      <Atom charge="2.0" name="BE2P" type="BE2P-BE2P" />
+    </Residue>
+    <Residue name="SR2P">
+      <Atom charge="2.0" name="SR2P" type="SR2P-SR2P" />
+    </Residue>
+    <Residue name="RA2P">
+      <Atom charge="2.0" name="RA2P" type="RA2P-RA2P" />
+    </Residue>
+    <Residue name="V2P">
+      <Atom charge="2.0" name="V2P" type="V2P-V2P" />
+    </Residue>
+    <Residue name="CR2P">
+      <Atom charge="2.0" name="CR2P" type="CR2P-CR2P" />
+    </Residue>
+    <Residue name="MN2P">
+      <Atom charge="2.0" name="MN2P" type="MN2P-MN2P" />
+    </Residue>
+    <Residue name="FE2P">
+      <Atom charge="2.0" name="FE2P" type="FE2P-FE2P" />
+    </Residue>
+    <Residue name="CO2P">
+      <Atom charge="2.0" name="CO2P" type="CO2P-CO2P" />
+    </Residue>
+    <Residue name="NI2P">
+      <Atom charge="2.0" name="NI2P" type="NI2P-NI2P" />
+    </Residue>
+    <Residue name="CU2P">
+      <Atom charge="2.0" name="CU2P" type="CU2P-CU2P" />
+    </Residue>
+    <Residue name="PD2P">
+      <Atom charge="2.0" name="PD2P" type="PD2P-PD2P" />
+    </Residue>
+    <Residue name="AG2P">
+      <Atom charge="2.0" name="AG2P" type="AG2P-AG2P" />
+    </Residue>
+    <Residue name="SN2P">
+      <Atom charge="2.0" name="SN2P" type="SN2P-SN2P" />
+    </Residue>
+    <Residue name="PT2P">
+      <Atom charge="2.0" name="PT2P" type="PT2P-PT2P" />
+    </Residue>
+    <Residue name="HG2P">
+      <Atom charge="2.0" name="HG2P" type="HG2P-HG2P" />
+    </Residue>
+    <Residue name="PB2P">
+      <Atom charge="2.0" name="PB2P" type="PB2P-PB2P" />
+    </Residue>
+    <Residue name="SM2P">
+      <Atom charge="2.0" name="SM2P" type="SM2P-SM2P" />
+    </Residue>
+    <Residue name="EU2P">
+      <Atom charge="2.0" name="EU2P" type="EU2P-EU2P" />
+    </Residue>
+    <Residue name="YB2P">
+      <Atom charge="2.0" name="YB2P" type="YB2P-YB2P" />
+    </Residue>
+    <Residue name="AL3P">
+      <Atom charge="3.0" name="AL3P" type="AL3P-AL3P" />
+    </Residue>
+    <Residue name="SC3P">
+      <Atom charge="3.0" name="SC3P" type="SC3P-SC3P" />
+    </Residue>
+    <Residue name="Y3P">
+      <Atom charge="3.0" name="Y3P" type="Y3P-Y3P" />
+    </Residue>
+    <Residue name="LA3P">
+      <Atom charge="3.0" name="LA3P" type="LA3P-LA3P" />
+    </Residue>
+    <Residue name="CE3P">
+      <Atom charge="3.0" name="CE3P" type="CE3P-CE3P" />
+    </Residue>
+    <Residue name="PR3P">
+      <Atom charge="3.0" name="PR3P" type="PR3P-PR3P" />
+    </Residue>
+    <Residue name="ND3P">
+      <Atom charge="3.0" name="ND3P" type="ND3P-ND3P" />
+    </Residue>
+    <Residue name="PM3P">
+      <Atom charge="3.0" name="PM3P" type="PM3P-PM3P" />
+    </Residue>
+    <Residue name="SM3P">
+      <Atom charge="3.0" name="SM3P" type="SM3P-SM3P" />
+    </Residue>
+    <Residue name="EU3P">
+      <Atom charge="3.0" name="EU3P" type="EU3P-EU3P" />
+    </Residue>
+    <Residue name="GD3P">
+      <Atom charge="3.0" name="GD3P" type="GD3P-GD3P" />
+    </Residue>
+    <Residue name="TB3P">
+      <Atom charge="3.0" name="TB3P" type="TB3P-TB3P" />
+    </Residue>
+    <Residue name="DY3P">
+      <Atom charge="3.0" name="DY3P" type="DY3P-DY3P" />
+    </Residue>
+    <Residue name="HO3P">
+      <Atom charge="3.0" name="HO3P" type="HO3P-HO3P" />
+    </Residue>
+    <Residue name="ER3P">
+      <Atom charge="3.0" name="ER3P" type="ER3P-ER3P" />
+    </Residue>
+    <Residue name="YB3P">
+      <Atom charge="3.0" name="YB3P" type="YB3P-YB3P" />
+    </Residue>
+    <Residue name="LU3P">
+      <Atom charge="3.0" name="LU3P" type="LU3P-LU3P" />
+    </Residue>
+    <Residue name="U3P">
+      <Atom charge="3.0" name="U3P" type="U3P-U3P" />
+    </Residue>
+    <Residue name="PU3P">
+      <Atom charge="3.0" name="PU3P" type="PU3P-PU3P" />
+    </Residue>
+    <Residue name="TI3P">
+      <Atom charge="3.0" name="TI3P" type="TI3P-TI3P" />
+    </Residue>
+    <Residue name="V3P">
+      <Atom charge="3.0" name="V3P" type="V3P-V3P" />
+    </Residue>
+    <Residue name="CR3P">
+      <Atom charge="3.0" name="CR3P" type="CR3P-CR3P" />
+    </Residue>
+    <Residue name="MN3P">
+      <Atom charge="3.0" name="MN3P" type="MN3P-MN3P" />
+    </Residue>
+    <Residue name="FE3P">
+      <Atom charge="3.0" name="FE3P" type="FE3P-FE3P" />
+    </Residue>
+    <Residue name="CO3P">
+      <Atom charge="3.0" name="CO3P" type="CO3P-CO3P" />
+    </Residue>
+    <Residue name="GA3P">
+      <Atom charge="3.0" name="GA3P" type="GA3P-GA3P" />
+    </Residue>
+    <Residue name="RH3P">
+      <Atom charge="3.0" name="RH3P" type="RH3P-RH3P" />
+    </Residue>
+    <Residue name="IN3P">
+      <Atom charge="3.0" name="IN3P" type="IN3P-IN3P" />
+    </Residue>
+    <Residue name="AU3P">
+      <Atom charge="3.0" name="AU3P" type="AU3P-AU3P" />
+    </Residue>
+    <Residue name="TL3P">
+      <Atom charge="3.0" name="TL3P" type="TL3P-TL3P" />
+    </Residue>
+    <Residue name="BI3P">
+      <Atom charge="3.0" name="BI3P" type="BI3P-BI3P" />
+    </Residue>
+  </Residues>
+  <HarmonicBondForce>
+    <Bond class1="HT" class2="HT" k="0.0" length="0.15139000000000002" />
+    <Bond class1="HT" class2="OT" k="376559.99999999994" length="0.09572000000000001" />
+    <Bond class1="OX" class2="HX" k="456055.99999999994" length="0.097" />
+    <Bond class1="OT" class2="LP" k="0.0" length="0.015" />
+  </HarmonicBondForce>
+  <HarmonicAngleForce>
+    <Angle angle="1.8242181341844732" class1="HT" class2="OT" class3="HT" k="460.24" />
+  </HarmonicAngleForce>
+  <AmoebaUreyBradleyForce />
+  <NonbondedForce coulomb14scale="1.0" lj14scale="1.0">
+    <UseAttributeFromResidue name="charge" />
+    <Atom class="HT" epsilon="0.0" sigma="1.0" />
+    <Atom class="HX" epsilon="0.0" sigma="1.0" />
+    <Atom class="OT" epsilon="0.0" sigma="1.0" />
+    <Atom class="OX" epsilon="0.0" sigma="1.0" />
+    <Atom class="LIT" epsilon="0.0" sigma="1.0" />
+    <Atom class="SOD" epsilon="0.0" sigma="1.0" />
+    <Atom class="MG" epsilon="0.0" sigma="1.0" />
+    <Atom class="POT" epsilon="0.0" sigma="1.0" />
+    <Atom class="CAL" epsilon="0.0" sigma="1.0" />
+    <Atom class="RUB" epsilon="0.0" sigma="1.0" />
+    <Atom class="CES" epsilon="0.0" sigma="1.0" />
+    <Atom class="BAR" epsilon="0.0" sigma="1.0" />
+    <Atom class="ZN" epsilon="0.0" sigma="1.0" />
+    <Atom class="CAD" epsilon="0.0" sigma="1.0" />
+    <Atom class="CLA" epsilon="0.0" sigma="1.0" />
+    <Atom class="LP" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AG1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AU1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TI1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="BE2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SR2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="RA2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="V2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CR2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="MN2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="FE2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CO2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="NI2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PD2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AG2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SN2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PT2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="HG2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PB2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SM2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="EU2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="YB2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AL3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SC3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="Y3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="LA3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CE3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PR3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="ND3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="EU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="GD3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TB3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="DY3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="HO3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="ER3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="YB3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="LU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="U3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TI3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="V3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CR3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="MN3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="FE3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CO3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="GA3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="RH3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="IN3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TL3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="BI3P" epsilon="0.0" sigma="1.0" />
+  </NonbondedForce>
+  <LennardJonesForce lj14scale="1.0">
+    <Atom class="HT" epsilon="0.0" sigma="1.0" />
+    <Atom class="HX" epsilon="0.192464" sigma="0.04000135244450124" />
+    <Atom class="OT" epsilon="0.7748768" sigma="0.3158414135551131" />
+    <Atom class="OX" epsilon="0.50208" sigma="0.30290556416771536" />
+    <Atom class="LIT" epsilon="0.00974872" sigma="0.23118821735741807" />
+    <Atom class="SOD" epsilon="0.1962296" sigma="0.2513670733232967" />
+    <Atom class="MG" epsilon="0.06276" sigma="0.2111429961992604" />
+    <Atom class="POT" epsilon="0.364008" sigma="0.3142645228240047" />
+    <Atom class="CAL" epsilon="0.50208" sigma="0.24357170953956878" />
+    <Atom class="RUB" epsilon="0.6276" sigma="0.3385415128933289" />
+    <Atom class="CES" epsilon="0.79496" sigma="0.37417746161894255" />
+    <Atom class="BAR" epsilon="0.6276" sigma="0.33675971545704825" />
+    <Atom class="ZN" epsilon="1.046" sigma="0.194215920554594" />
+    <Atom class="CAD" epsilon="0.50208" sigma="0.2417899121032881" />
+    <Atom class="CLA" epsilon="0.6276" sigma="0.4044680180357141" />
+    <Atom class="LP" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU1P" epsilon="0.7748768" sigma="0.1535909390073945" />
+    <Atom class="AG1P" epsilon="1.2008079999999999" sigma="0.2163636626875628" />
+    <Atom class="AU1P" epsilon="1.4907592" sigma="0.11250269012676205" />
+    <Atom class="TI1P" epsilon="1.7016328" sigma="0.34401163102271065" />
+    <Atom class="BE2P" epsilon="0.4250944" sigma="0.007127189745122714" />
+    <Atom class="SR2P" epsilon="0.9572992" sigma="0.3306837861993312" />
+    <Atom class="RA2P" epsilon="1.2631496" sigma="0.37237784620829906" />
+    <Atom class="V2P" epsilon="0.6732056" sigma="0.1966569830422985" />
+    <Atom class="CR2P" epsilon="0.6974728" sigma="0.18872798445084948" />
+    <Atom class="MN2P" epsilon="0.7050040000000001" sigma="0.2144749574051053" />
+    <Atom class="FE2P" epsilon="0.667348" sigma="0.1924519410926761" />
+    <Atom class="CO2P" epsilon="0.6439176000000001" sigma="0.16527953018939576" />
+    <Atom class="NI2P" epsilon="0.5999856" sigma="0.13903365395298137" />
+    <Atom class="CU2P" epsilon="0.629692" sigma="0.129198132104712" />
+    <Atom class="PD2P" epsilon="0.7288528" sigma="0.16519044031758173" />
+    <Atom class="AG2P" epsilon="0.7752952" sigma="0.1869105510658432" />
+    <Atom class="SN2P" epsilon="0.7861736" sigma="0.29542201493533654" />
+    <Atom class="PT2P" epsilon="0.6824104" sigma="0.1420270736459329" />
+    <Atom class="HG2P" epsilon="0.8593936" sigma="0.2105728210196506" />
+    <Atom class="PB2P" epsilon="1.0016496000000001" sigma="0.3132399892981433" />
+    <Atom class="SM2P" epsilon="1.0242432" sigma="0.330790694045508" />
+    <Atom class="EU2P" epsilon="0.9907712000000001" sigma="0.3279220001730961" />
+    <Atom class="YB2P" epsilon="0.8593936" sigma="0.28669120749756116" />
+    <Atom class="AL3P" epsilon="0.44601440000000003" sigma="0.039377723341803" />
+    <Atom class="SC3P" epsilon="0.5899439999999999" sigma="0.19544536078562763" />
+    <Atom class="Y3P" epsilon="0.6928704" sigma="0.25183924964391113" />
+    <Atom class="LA3P" epsilon="0.7932864" sigma="0.3158592315294759" />
+    <Atom class="CE3P" epsilon="0.7702744000000001" sigma="0.30495463121943817" />
+    <Atom class="PR3P" epsilon="0.7627432" sigma="0.2956180126533274" />
+    <Atom class="ND3P" epsilon="0.7497728" sigma="0.2886333667031071" />
+    <Atom class="PM3P" epsilon="0.74266" sigma="0.29527947114043407" />
+    <Atom class="SM3P" epsilon="0.7351288" sigma="0.2791542043420939" />
+    <Atom class="EU3P" epsilon="0.728016" sigma="0.2713677495455473" />
+    <Atom class="GD3P" epsilon="0.7209032000000001" sigma="0.2681605141602421" />
+    <Atom class="TB3P" epsilon="0.7083512000000001" sigma="0.2628151218514001" />
+    <Atom class="DY3P" epsilon="0.6999832" sigma="0.2573628216963812" />
+    <Atom class="HO3P" epsilon="0.6928704" sigma="0.247794569463554" />
+    <Atom class="ER3P" epsilon="0.6845024" sigma="0.24362516346265717" />
+    <Atom class="TM3P" epsilon="0.6778080000000001" sigma="0.24029320225681233" />
+    <Atom class="YB3P" epsilon="0.6711136" sigma="0.23077840394707347" />
+    <Atom class="LU3P" epsilon="0.6644192" sigma="0.2407564695902453" />
+    <Atom class="U3P" epsilon="0.7932864" sigma="0.3031193798600691" />
+    <Atom class="PU3P" epsilon="0.7702744000000001" sigma="0.29750671793578487" />
+    <Atom class="TI3P" epsilon="0.537644" sigma="0.14769318949330543" />
+    <Atom class="V3P" epsilon="0.5171424" sigma="0.10943799853635927" />
+    <Atom class="CR3P" epsilon="0.5045904" sigma="0.15022334185282402" />
+    <Atom class="MN3P" epsilon="0.5238368" sigma="0.06849229345062928" />
+    <Atom class="FE3P" epsilon="0.5238368" sigma="0.10090318881657484" />
+    <Atom class="CO3P" epsilon="0.4983144" sigma="0.04598819183040431" />
+    <Atom class="GA3P" epsilon="0.5045904" sigma="0.04042898382920859" />
+    <Atom class="RH3P" epsilon="0.537644" sigma="0.0821943157356277" />
+    <Atom class="IN3P" epsilon="0.6163031999999999" sigma="0.15435711190499518" />
+    <Atom class="AU3P" epsilon="0.5564720000000001" sigma="0.065106878321696" />
+    <Atom class="TL3P" epsilon="0.6815736" sigma="0.15489165113587938" />
+    <Atom class="BI3P" epsilon="0.7740400000000001" sigma="0.24378552523192246" />
+    <NBFixPair class1="CLA" class2="SOD" epsilon="0.35093300000000005" sigma="0.3323943117381606" />
+    <NBFixPair class1="CLA" class2="POT" epsilon="0.477963424" sigma="0.3635757668730725" />
+    <NBFixPair class1="OC" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OCL" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OC2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OG2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+  </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36_2024"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
+</ForceField>
\ No newline at end of file
diff --git a/wrappers/python/openmm/app/data/charmm36_2024/tip4pew.xml b/wrappers/python/openmm/app/data/charmm36_2024/tip4pew.xml
new file mode 100644
index 0000000000..ffe02ad093
--- /dev/null
+++ b/wrappers/python/openmm/app/data/charmm36_2024/tip4pew.xml
@@ -0,0 +1,466 @@
+<ForceField>
+  <Info>
+    <DateGenerated>2025-02-27</DateGenerated>
+    <Source Source="toppar/non_charmm/toppar_water_ions_tip4p_ew.str" md5hash="50fdc364d5a9faf3dc728329548dc3ac" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/non_charmm/toppar_water_ions_tip4p_ew.str</Source>
+    <Source Source="toppar/stream/misc/toppar_ions_won.str" md5hash="f523f7727e7dfa25468cc75f9b880c5b" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/stream/misc/toppar_ions_won.str</Source>
+    <Reference Reference="H.W. Horn; W.C Swope; J.W. Pitera; J.D. Madura; T.J. Dick; G.L. Hura; T. Head-Gordon. J. Chem. Phys. 120:9665-9678, 2004." forcefield="tip4p-ew">H.W. Horn; W.C Swope; J.W. Pitera; J.D. Madura; T.J. Dick; G.L. Hura; T. Head-Gordon. J. Chem. Phys. 120:9665-9678, 2004.</Reference>
+    <Reference Reference="Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063" forcefield="ions">Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063</Reference>
+    <Reference Reference="Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)" forcefield="ions">Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)</Reference>
+    <Reference Reference="Won, Y., &quot;Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential,&quot; Journal of Physical Chemistry A., 116: 11763-11767, 2012." forcefield="ions">Won, Y., "Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential," Journal of Physical Chemistry A., 116: 11763-11767, 2012.</Reference>
+  </Info>
+  <AtomTypes>
+    <Type class="OT" element="O" mass="15.9994" name="TP4E-OH2" />
+    <Type class="LP" mass="0.0" name="TP4E-OM" />
+    <Type class="HT" element="H" mass="1.008" name="TP4E-H1" />
+    <Type class="HT" element="H" mass="1.008" name="TP4E-H2" />
+    <Type class="OX" element="O" mass="15.9994" name="OH-O1" />
+    <Type class="HX" element="H" mass="1.008" name="OH-H1" />
+    <Type class="LIT" element="Li" mass="6.941" name="LIT-LIT" />
+    <Type class="SOD" element="Na" mass="22.98977" name="SOD-SOD" />
+    <Type class="MG" element="Mg" mass="24.305" name="MG-MG" />
+    <Type class="POT" element="K" mass="39.0983" name="POT-POT" />
+    <Type class="CAL" element="Ca" mass="40.08" name="CAL-CAL" />
+    <Type class="RUB" element="Rb" mass="85.4678" name="RUB-RUB" />
+    <Type class="CES" element="Cs" mass="132.90545" name="CES-CES" />
+    <Type class="BAR" element="Ba" mass="137.327" name="BAR-BAR" />
+    <Type class="ZN" element="Zn" mass="65.37" name="ZN2-ZN" />
+    <Type class="CAD" element="Cd" mass="112.411" name="CD2-CD" />
+    <Type class="CLA" element="Cl" mass="35.45" name="CLA-CLA" />
+    <Type class="CU1P" element="Cu" mass="63.546" name="CU1P-CU1P" />
+    <Type class="AG1P" element="Ag" mass="107.87" name="AG1P-AG1P" />
+    <Type class="AU1P" element="Au" mass="196.97" name="AU1P-AU1P" />
+    <Type class="TI1P" element="Ti" mass="47.867" name="TI1P-TI1P" />
+    <Type class="BE2P" element="Be" mass="9.0122" name="BE2P-BE2P" />
+    <Type class="SR2P" element="Sr" mass="87.62" name="SR2P-SR2P" />
+    <Type class="RA2P" element="Ra" mass="226.03" name="RA2P-RA2P" />
+    <Type class="V2P" element="V" mass="50.942" name="V2P-V2P" />
+    <Type class="CR2P" element="Cr" mass="51.996" name="CR2P-CR2P" />
+    <Type class="MN2P" element="Mn" mass="54.938" name="MN2P-MN2P" />
+    <Type class="FE2P" element="Fe" mass="55.854" name="FE2P-FE2P" />
+    <Type class="CO2P" element="Co" mass="58.933" name="CO2P-CO2P" />
+    <Type class="NI2P" element="Ni" mass="58.693" name="NI2P-NI2P" />
+    <Type class="CU2P" element="Cu" mass="63.546" name="CU2P-CU2P" />
+    <Type class="PD2P" element="Pd" mass="106.42" name="PD2P-PD2P" />
+    <Type class="AG2P" element="Ag" mass="107.87" name="AG2P-AG2P" />
+    <Type class="SN2P" element="Sn" mass="118.71" name="SN2P-SN2P" />
+    <Type class="PT2P" element="Pt" mass="195.08" name="PT2P-PT2P" />
+    <Type class="HG2P" element="Hg" mass="200.59" name="HG2P-HG2P" />
+    <Type class="PB2P" element="Pb" mass="207.2" name="PB2P-PB2P" />
+    <Type class="SM2P" element="Sm" mass="150.36" name="SM2P-SM2P" />
+    <Type class="EU2P" element="Eu" mass="151.96" name="EU2P-EU2P" />
+    <Type class="YB2P" element="Yb" mass="173.05" name="YB2P-YB2P" />
+    <Type class="AL3P" element="Al" mass="26.982" name="AL3P-AL3P" />
+    <Type class="SC3P" element="Sc" mass="44.956" name="SC3P-SC3P" />
+    <Type class="Y3P" element="Y" mass="88.906" name="Y3P-Y3P" />
+    <Type class="LA3P" element="La" mass="138.91" name="LA3P-LA3P" />
+    <Type class="CE3P" element="Ce" mass="140.12" name="CE3P-CE3P" />
+    <Type class="PR3P" element="Pr" mass="140.91" name="PR3P-PR3P" />
+    <Type class="ND3P" element="Nd" mass="144.24" name="ND3P-ND3P" />
+    <Type class="PM3P" element="Pm" mass="144.91" name="PM3P-PM3P" />
+    <Type class="SM3P" element="Sm" mass="150.36" name="SM3P-SM3P" />
+    <Type class="EU3P" element="Eu" mass="151.96" name="EU3P-EU3P" />
+    <Type class="GD3P" element="Gd" mass="157.25" name="GD3P-GD3P" />
+    <Type class="TB3P" element="Tb" mass="158.93" name="TB3P-TB3P" />
+    <Type class="DY3P" element="Dy" mass="162.5" name="DY3P-DY3P" />
+    <Type class="HO3P" element="Ho" mass="164.93" name="HO3P-HO3P" />
+    <Type class="ER3P" element="Er" mass="167.28" name="ER3P-ER3P" />
+    <Type class="YB3P" element="Yb" mass="173.05" name="YB3P-YB3P" />
+    <Type class="LU3P" element="Lu" mass="174.97" name="LU3P-LU3P" />
+    <Type class="U3P" element="U" mass="238.03" name="U3P-U3P" />
+    <Type class="PU3P" element="Pu" mass="244.06" name="PU3P-PU3P" />
+    <Type class="TI3P" element="Ti" mass="47.867" name="TI3P-TI3P" />
+    <Type class="V3P" element="V" mass="50.942" name="V3P-V3P" />
+    <Type class="CR3P" element="Cr" mass="51.996" name="CR3P-CR3P" />
+    <Type class="MN3P" element="Mn" mass="54.938" name="MN3P-MN3P" />
+    <Type class="FE3P" element="Fe" mass="55.854" name="FE3P-FE3P" />
+    <Type class="CO3P" element="Co" mass="58.933" name="CO3P-CO3P" />
+    <Type class="GA3P" element="Ga" mass="69.723" name="GA3P-GA3P" />
+    <Type class="RH3P" element="Rh" mass="102.91" name="RH3P-RH3P" />
+    <Type class="IN3P" element="In" mass="114.82" name="IN3P-IN3P" />
+    <Type class="AU3P" element="Au" mass="196.97" name="AU3P-AU3P" />
+    <Type class="TL3P" element="Tl" mass="204.38" name="TL3P-TL3P" />
+    <Type class="BI3P" element="Bi" mass="208.98" name="BI3P-BI3P" />
+  </AtomTypes>
+  <Residues>
+    <Residue name="TP4E">
+      <Atom charge="0.0" name="OH2" type="TP4E-OH2" />
+      <Atom charge="-1.04844" name="OM" type="TP4E-OM" />
+      <Atom charge="0.52422" name="H1" type="TP4E-H1" />
+      <Atom charge="0.52422" name="H2" type="TP4E-H2" />
+      <Bond atomName1="OH2" atomName2="H1" />
+      <Bond atomName1="OH2" atomName2="H2" />
+      <VirtualSite atomName1="OH2" atomName2="H2" atomName3="H1" p1="0.0125" p2="0" p3="0" siteName="OM" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.5" wx3="0.5" wy1="0" wy2="-1" wy3="1" />
+    </Residue>
+    <Residue name="OH">
+      <Atom charge="-1.32" name="O1" type="OH-O1" />
+      <Atom charge="0.32" name="H1" type="OH-H1" />
+      <Bond atomName1="O1" atomName2="H1" />
+    </Residue>
+    <Residue name="LIT">
+      <Atom charge="1.0" name="LIT" type="LIT-LIT" />
+    </Residue>
+    <Residue name="SOD">
+      <Atom charge="1.0" name="SOD" type="SOD-SOD" />
+    </Residue>
+    <Residue name="MG">
+      <Atom charge="2.0" name="MG" type="MG-MG" />
+    </Residue>
+    <Residue name="POT">
+      <Atom charge="1.0" name="POT" type="POT-POT" />
+    </Residue>
+    <Residue name="CAL">
+      <Atom charge="2.0" name="CAL" type="CAL-CAL" />
+    </Residue>
+    <Residue name="RUB">
+      <Atom charge="1.0" name="RUB" type="RUB-RUB" />
+    </Residue>
+    <Residue name="CES">
+      <Atom charge="1.0" name="CES" type="CES-CES" />
+    </Residue>
+    <Residue name="BAR">
+      <Atom charge="2.0" name="BAR" type="BAR-BAR" />
+    </Residue>
+    <Residue name="ZN2">
+      <Atom charge="2.0" name="ZN" type="ZN2-ZN" />
+    </Residue>
+    <Residue name="CD2">
+      <Atom charge="2.0" name="CD" type="CD2-CD" />
+    </Residue>
+    <Residue name="CLA">
+      <Atom charge="-1.0" name="CLA" type="CLA-CLA" />
+    </Residue>
+    <Residue name="CU1P">
+      <Atom charge="1.0" name="CU1P" type="CU1P-CU1P" />
+    </Residue>
+    <Residue name="AG1P">
+      <Atom charge="1.0" name="AG1P" type="AG1P-AG1P" />
+    </Residue>
+    <Residue name="AU1P">
+      <Atom charge="1.0" name="AU1P" type="AU1P-AU1P" />
+    </Residue>
+    <Residue name="TI1P">
+      <Atom charge="1.0" name="TI1P" type="TI1P-TI1P" />
+    </Residue>
+    <Residue name="BE2P">
+      <Atom charge="2.0" name="BE2P" type="BE2P-BE2P" />
+    </Residue>
+    <Residue name="SR2P">
+      <Atom charge="2.0" name="SR2P" type="SR2P-SR2P" />
+    </Residue>
+    <Residue name="RA2P">
+      <Atom charge="2.0" name="RA2P" type="RA2P-RA2P" />
+    </Residue>
+    <Residue name="V2P">
+      <Atom charge="2.0" name="V2P" type="V2P-V2P" />
+    </Residue>
+    <Residue name="CR2P">
+      <Atom charge="2.0" name="CR2P" type="CR2P-CR2P" />
+    </Residue>
+    <Residue name="MN2P">
+      <Atom charge="2.0" name="MN2P" type="MN2P-MN2P" />
+    </Residue>
+    <Residue name="FE2P">
+      <Atom charge="2.0" name="FE2P" type="FE2P-FE2P" />
+    </Residue>
+    <Residue name="CO2P">
+      <Atom charge="2.0" name="CO2P" type="CO2P-CO2P" />
+    </Residue>
+    <Residue name="NI2P">
+      <Atom charge="2.0" name="NI2P" type="NI2P-NI2P" />
+    </Residue>
+    <Residue name="CU2P">
+      <Atom charge="2.0" name="CU2P" type="CU2P-CU2P" />
+    </Residue>
+    <Residue name="PD2P">
+      <Atom charge="2.0" name="PD2P" type="PD2P-PD2P" />
+    </Residue>
+    <Residue name="AG2P">
+      <Atom charge="2.0" name="AG2P" type="AG2P-AG2P" />
+    </Residue>
+    <Residue name="SN2P">
+      <Atom charge="2.0" name="SN2P" type="SN2P-SN2P" />
+    </Residue>
+    <Residue name="PT2P">
+      <Atom charge="2.0" name="PT2P" type="PT2P-PT2P" />
+    </Residue>
+    <Residue name="HG2P">
+      <Atom charge="2.0" name="HG2P" type="HG2P-HG2P" />
+    </Residue>
+    <Residue name="PB2P">
+      <Atom charge="2.0" name="PB2P" type="PB2P-PB2P" />
+    </Residue>
+    <Residue name="SM2P">
+      <Atom charge="2.0" name="SM2P" type="SM2P-SM2P" />
+    </Residue>
+    <Residue name="EU2P">
+      <Atom charge="2.0" name="EU2P" type="EU2P-EU2P" />
+    </Residue>
+    <Residue name="YB2P">
+      <Atom charge="2.0" name="YB2P" type="YB2P-YB2P" />
+    </Residue>
+    <Residue name="AL3P">
+      <Atom charge="3.0" name="AL3P" type="AL3P-AL3P" />
+    </Residue>
+    <Residue name="SC3P">
+      <Atom charge="3.0" name="SC3P" type="SC3P-SC3P" />
+    </Residue>
+    <Residue name="Y3P">
+      <Atom charge="3.0" name="Y3P" type="Y3P-Y3P" />
+    </Residue>
+    <Residue name="LA3P">
+      <Atom charge="3.0" name="LA3P" type="LA3P-LA3P" />
+    </Residue>
+    <Residue name="CE3P">
+      <Atom charge="3.0" name="CE3P" type="CE3P-CE3P" />
+    </Residue>
+    <Residue name="PR3P">
+      <Atom charge="3.0" name="PR3P" type="PR3P-PR3P" />
+    </Residue>
+    <Residue name="ND3P">
+      <Atom charge="3.0" name="ND3P" type="ND3P-ND3P" />
+    </Residue>
+    <Residue name="PM3P">
+      <Atom charge="3.0" name="PM3P" type="PM3P-PM3P" />
+    </Residue>
+    <Residue name="SM3P">
+      <Atom charge="3.0" name="SM3P" type="SM3P-SM3P" />
+    </Residue>
+    <Residue name="EU3P">
+      <Atom charge="3.0" name="EU3P" type="EU3P-EU3P" />
+    </Residue>
+    <Residue name="GD3P">
+      <Atom charge="3.0" name="GD3P" type="GD3P-GD3P" />
+    </Residue>
+    <Residue name="TB3P">
+      <Atom charge="3.0" name="TB3P" type="TB3P-TB3P" />
+    </Residue>
+    <Residue name="DY3P">
+      <Atom charge="3.0" name="DY3P" type="DY3P-DY3P" />
+    </Residue>
+    <Residue name="HO3P">
+      <Atom charge="3.0" name="HO3P" type="HO3P-HO3P" />
+    </Residue>
+    <Residue name="ER3P">
+      <Atom charge="3.0" name="ER3P" type="ER3P-ER3P" />
+    </Residue>
+    <Residue name="YB3P">
+      <Atom charge="3.0" name="YB3P" type="YB3P-YB3P" />
+    </Residue>
+    <Residue name="LU3P">
+      <Atom charge="3.0" name="LU3P" type="LU3P-LU3P" />
+    </Residue>
+    <Residue name="U3P">
+      <Atom charge="3.0" name="U3P" type="U3P-U3P" />
+    </Residue>
+    <Residue name="PU3P">
+      <Atom charge="3.0" name="PU3P" type="PU3P-PU3P" />
+    </Residue>
+    <Residue name="TI3P">
+      <Atom charge="3.0" name="TI3P" type="TI3P-TI3P" />
+    </Residue>
+    <Residue name="V3P">
+      <Atom charge="3.0" name="V3P" type="V3P-V3P" />
+    </Residue>
+    <Residue name="CR3P">
+      <Atom charge="3.0" name="CR3P" type="CR3P-CR3P" />
+    </Residue>
+    <Residue name="MN3P">
+      <Atom charge="3.0" name="MN3P" type="MN3P-MN3P" />
+    </Residue>
+    <Residue name="FE3P">
+      <Atom charge="3.0" name="FE3P" type="FE3P-FE3P" />
+    </Residue>
+    <Residue name="CO3P">
+      <Atom charge="3.0" name="CO3P" type="CO3P-CO3P" />
+    </Residue>
+    <Residue name="GA3P">
+      <Atom charge="3.0" name="GA3P" type="GA3P-GA3P" />
+    </Residue>
+    <Residue name="RH3P">
+      <Atom charge="3.0" name="RH3P" type="RH3P-RH3P" />
+    </Residue>
+    <Residue name="IN3P">
+      <Atom charge="3.0" name="IN3P" type="IN3P-IN3P" />
+    </Residue>
+    <Residue name="AU3P">
+      <Atom charge="3.0" name="AU3P" type="AU3P-AU3P" />
+    </Residue>
+    <Residue name="TL3P">
+      <Atom charge="3.0" name="TL3P" type="TL3P-TL3P" />
+    </Residue>
+    <Residue name="BI3P">
+      <Atom charge="3.0" name="BI3P" type="BI3P-BI3P" />
+    </Residue>
+  </Residues>
+  <HarmonicBondForce>
+    <Bond class1="HT" class2="HT" k="0.0" length="0.15139000000000002" />
+    <Bond class1="HT" class2="OT" k="376559.99999999994" length="0.09572000000000001" />
+    <Bond class1="OX" class2="HX" k="456055.99999999994" length="0.097" />
+    <Bond class1="OT" class2="LP" k="0.0" length="0.015" />
+  </HarmonicBondForce>
+  <HarmonicAngleForce>
+    <Angle angle="1.8242181341844732" class1="HT" class2="OT" class3="HT" k="460.24" />
+  </HarmonicAngleForce>
+  <AmoebaUreyBradleyForce />
+  <NonbondedForce coulomb14scale="1.0" lj14scale="1.0">
+    <UseAttributeFromResidue name="charge" />
+    <Atom class="HT" epsilon="0.0" sigma="1.0" />
+    <Atom class="HX" epsilon="0.0" sigma="1.0" />
+    <Atom class="OT" epsilon="0.0" sigma="1.0" />
+    <Atom class="OX" epsilon="0.0" sigma="1.0" />
+    <Atom class="LIT" epsilon="0.0" sigma="1.0" />
+    <Atom class="SOD" epsilon="0.0" sigma="1.0" />
+    <Atom class="MG" epsilon="0.0" sigma="1.0" />
+    <Atom class="POT" epsilon="0.0" sigma="1.0" />
+    <Atom class="CAL" epsilon="0.0" sigma="1.0" />
+    <Atom class="RUB" epsilon="0.0" sigma="1.0" />
+    <Atom class="CES" epsilon="0.0" sigma="1.0" />
+    <Atom class="BAR" epsilon="0.0" sigma="1.0" />
+    <Atom class="ZN" epsilon="0.0" sigma="1.0" />
+    <Atom class="CAD" epsilon="0.0" sigma="1.0" />
+    <Atom class="CLA" epsilon="0.0" sigma="1.0" />
+    <Atom class="LP" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AG1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AU1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TI1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="BE2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SR2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="RA2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="V2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CR2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="MN2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="FE2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CO2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="NI2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PD2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AG2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SN2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PT2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="HG2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PB2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SM2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="EU2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="YB2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AL3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SC3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="Y3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="LA3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CE3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PR3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="ND3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="EU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="GD3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TB3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="DY3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="HO3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="ER3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="YB3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="LU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="U3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TI3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="V3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CR3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="MN3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="FE3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CO3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="GA3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="RH3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="IN3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TL3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="BI3P" epsilon="0.0" sigma="1.0" />
+  </NonbondedForce>
+  <LennardJonesForce lj14scale="1.0">
+    <Atom class="HT" epsilon="0.0" sigma="1.0" />
+    <Atom class="HX" epsilon="0.192464" sigma="0.04000135244450124" />
+    <Atom class="OT" epsilon="0.680946" sigma="0.31642940670908576" />
+    <Atom class="OX" epsilon="0.50208" sigma="0.30290556416771536" />
+    <Atom class="LIT" epsilon="0.00974872" sigma="0.23118821735741807" />
+    <Atom class="SOD" epsilon="0.1962296" sigma="0.2513670733232967" />
+    <Atom class="MG" epsilon="0.06276" sigma="0.2111429961992604" />
+    <Atom class="POT" epsilon="0.364008" sigma="0.3142645228240047" />
+    <Atom class="CAL" epsilon="0.50208" sigma="0.24357170953956878" />
+    <Atom class="RUB" epsilon="0.6276" sigma="0.3385415128933289" />
+    <Atom class="CES" epsilon="0.79496" sigma="0.37417746161894255" />
+    <Atom class="BAR" epsilon="0.6276" sigma="0.33675971545704825" />
+    <Atom class="ZN" epsilon="1.046" sigma="0.194215920554594" />
+    <Atom class="CAD" epsilon="0.50208" sigma="0.2417899121032881" />
+    <Atom class="CLA" epsilon="0.6276" sigma="0.4044680180357141" />
+    <Atom class="LP" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU1P" epsilon="0.7748768" sigma="0.1535909390073945" />
+    <Atom class="AG1P" epsilon="1.2008079999999999" sigma="0.2163636626875628" />
+    <Atom class="AU1P" epsilon="1.4907592" sigma="0.11250269012676205" />
+    <Atom class="TI1P" epsilon="1.7016328" sigma="0.34401163102271065" />
+    <Atom class="BE2P" epsilon="0.4250944" sigma="0.007127189745122714" />
+    <Atom class="SR2P" epsilon="0.9572992" sigma="0.3306837861993312" />
+    <Atom class="RA2P" epsilon="1.2631496" sigma="0.37237784620829906" />
+    <Atom class="V2P" epsilon="0.6732056" sigma="0.1966569830422985" />
+    <Atom class="CR2P" epsilon="0.6974728" sigma="0.18872798445084948" />
+    <Atom class="MN2P" epsilon="0.7050040000000001" sigma="0.2144749574051053" />
+    <Atom class="FE2P" epsilon="0.667348" sigma="0.1924519410926761" />
+    <Atom class="CO2P" epsilon="0.6439176000000001" sigma="0.16527953018939576" />
+    <Atom class="NI2P" epsilon="0.5999856" sigma="0.13903365395298137" />
+    <Atom class="CU2P" epsilon="0.629692" sigma="0.129198132104712" />
+    <Atom class="PD2P" epsilon="0.7288528" sigma="0.16519044031758173" />
+    <Atom class="AG2P" epsilon="0.7752952" sigma="0.1869105510658432" />
+    <Atom class="SN2P" epsilon="0.7861736" sigma="0.29542201493533654" />
+    <Atom class="PT2P" epsilon="0.6824104" sigma="0.1420270736459329" />
+    <Atom class="HG2P" epsilon="0.8593936" sigma="0.2105728210196506" />
+    <Atom class="PB2P" epsilon="1.0016496000000001" sigma="0.3132399892981433" />
+    <Atom class="SM2P" epsilon="1.0242432" sigma="0.330790694045508" />
+    <Atom class="EU2P" epsilon="0.9907712000000001" sigma="0.3279220001730961" />
+    <Atom class="YB2P" epsilon="0.8593936" sigma="0.28669120749756116" />
+    <Atom class="AL3P" epsilon="0.44601440000000003" sigma="0.039377723341803" />
+    <Atom class="SC3P" epsilon="0.5899439999999999" sigma="0.19544536078562763" />
+    <Atom class="Y3P" epsilon="0.6928704" sigma="0.25183924964391113" />
+    <Atom class="LA3P" epsilon="0.7932864" sigma="0.3158592315294759" />
+    <Atom class="CE3P" epsilon="0.7702744000000001" sigma="0.30495463121943817" />
+    <Atom class="PR3P" epsilon="0.7627432" sigma="0.2956180126533274" />
+    <Atom class="ND3P" epsilon="0.7497728" sigma="0.2886333667031071" />
+    <Atom class="PM3P" epsilon="0.74266" sigma="0.29527947114043407" />
+    <Atom class="SM3P" epsilon="0.7351288" sigma="0.2791542043420939" />
+    <Atom class="EU3P" epsilon="0.728016" sigma="0.2713677495455473" />
+    <Atom class="GD3P" epsilon="0.7209032000000001" sigma="0.2681605141602421" />
+    <Atom class="TB3P" epsilon="0.7083512000000001" sigma="0.2628151218514001" />
+    <Atom class="DY3P" epsilon="0.6999832" sigma="0.2573628216963812" />
+    <Atom class="HO3P" epsilon="0.6928704" sigma="0.247794569463554" />
+    <Atom class="ER3P" epsilon="0.6845024" sigma="0.24362516346265717" />
+    <Atom class="TM3P" epsilon="0.6778080000000001" sigma="0.24029320225681233" />
+    <Atom class="YB3P" epsilon="0.6711136" sigma="0.23077840394707347" />
+    <Atom class="LU3P" epsilon="0.6644192" sigma="0.2407564695902453" />
+    <Atom class="U3P" epsilon="0.7932864" sigma="0.3031193798600691" />
+    <Atom class="PU3P" epsilon="0.7702744000000001" sigma="0.29750671793578487" />
+    <Atom class="TI3P" epsilon="0.537644" sigma="0.14769318949330543" />
+    <Atom class="V3P" epsilon="0.5171424" sigma="0.10943799853635927" />
+    <Atom class="CR3P" epsilon="0.5045904" sigma="0.15022334185282402" />
+    <Atom class="MN3P" epsilon="0.5238368" sigma="0.06849229345062928" />
+    <Atom class="FE3P" epsilon="0.5238368" sigma="0.10090318881657484" />
+    <Atom class="CO3P" epsilon="0.4983144" sigma="0.04598819183040431" />
+    <Atom class="GA3P" epsilon="0.5045904" sigma="0.04042898382920859" />
+    <Atom class="RH3P" epsilon="0.537644" sigma="0.0821943157356277" />
+    <Atom class="IN3P" epsilon="0.6163031999999999" sigma="0.15435711190499518" />
+    <Atom class="AU3P" epsilon="0.5564720000000001" sigma="0.065106878321696" />
+    <Atom class="TL3P" epsilon="0.6815736" sigma="0.15489165113587938" />
+    <Atom class="BI3P" epsilon="0.7740400000000001" sigma="0.24378552523192246" />
+    <NBFixPair class1="CLA" class2="SOD" epsilon="0.35093300000000005" sigma="0.3323943117381606" />
+    <NBFixPair class1="CLA" class2="POT" epsilon="0.477963424" sigma="0.3635757668730725" />
+    <NBFixPair class1="OC" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OCL" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OC2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OG2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+  </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36_2024"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
+</ForceField>
\ No newline at end of file
diff --git a/wrappers/python/openmm/app/data/charmm36_2024/tip5p.xml b/wrappers/python/openmm/app/data/charmm36_2024/tip5p.xml
new file mode 100644
index 0000000000..68623343b8
--- /dev/null
+++ b/wrappers/python/openmm/app/data/charmm36_2024/tip5p.xml
@@ -0,0 +1,469 @@
+<ForceField>
+  <Info>
+    <DateGenerated>2025-02-27</DateGenerated>
+    <Source Source="toppar/non_charmm/toppar_water_ions_tip5p.str" md5hash="9c77ba3236c2f10e5474bcbda612a486" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/non_charmm/toppar_water_ions_tip5p.str</Source>
+    <Source Source="toppar/stream/misc/toppar_ions_won.str" md5hash="f523f7727e7dfa25468cc75f9b880c5b" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/stream/misc/toppar_ions_won.str</Source>
+    <Reference Reference="M.W. Mahoney and W.L. Jorgensen. A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions. J. Chem Phys. 112:8910-8922, 2000." forcefield="tip5p">M.W. Mahoney and W.L. Jorgensen. A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions. J. Chem Phys. 112:8910-8922, 2000.</Reference>
+    <Reference Reference="Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063" forcefield="ions">Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063</Reference>
+    <Reference Reference="Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)" forcefield="ions">Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)</Reference>
+    <Reference Reference="Won, Y., &quot;Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential,&quot; Journal of Physical Chemistry A., 116: 11763-11767, 2012." forcefield="ions">Won, Y., "Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential," Journal of Physical Chemistry A., 116: 11763-11767, 2012.</Reference>
+  </Info>
+  <AtomTypes>
+    <Type class="OT" element="O" mass="15.9994" name="TIP5-OH2" />
+    <Type class="HT" element="H" mass="1.008" name="TIP5-H1" />
+    <Type class="HT" element="H" mass="1.008" name="TIP5-H2" />
+    <Type class="LP" mass="0.0" name="TIP5-LP1" />
+    <Type class="LP" mass="0.0" name="TIP5-LP2" />
+    <Type class="OX" element="O" mass="15.9994" name="OH-O1" />
+    <Type class="HX" element="H" mass="1.008" name="OH-H1" />
+    <Type class="LIT" element="Li" mass="6.941" name="LIT-LIT" />
+    <Type class="SOD" element="Na" mass="22.98977" name="SOD-SOD" />
+    <Type class="MG" element="Mg" mass="24.305" name="MG-MG" />
+    <Type class="POT" element="K" mass="39.0983" name="POT-POT" />
+    <Type class="CAL" element="Ca" mass="40.08" name="CAL-CAL" />
+    <Type class="RUB" element="Rb" mass="85.4678" name="RUB-RUB" />
+    <Type class="CES" element="Cs" mass="132.90545" name="CES-CES" />
+    <Type class="BAR" element="Ba" mass="137.327" name="BAR-BAR" />
+    <Type class="ZN" element="Zn" mass="65.37" name="ZN2-ZN" />
+    <Type class="CAD" element="Cd" mass="112.411" name="CD2-CD" />
+    <Type class="CLA" element="Cl" mass="35.45" name="CLA-CLA" />
+    <Type class="CU1P" element="Cu" mass="63.546" name="CU1P-CU1P" />
+    <Type class="AG1P" element="Ag" mass="107.87" name="AG1P-AG1P" />
+    <Type class="AU1P" element="Au" mass="196.97" name="AU1P-AU1P" />
+    <Type class="TI1P" element="Ti" mass="47.867" name="TI1P-TI1P" />
+    <Type class="BE2P" element="Be" mass="9.0122" name="BE2P-BE2P" />
+    <Type class="SR2P" element="Sr" mass="87.62" name="SR2P-SR2P" />
+    <Type class="RA2P" element="Ra" mass="226.03" name="RA2P-RA2P" />
+    <Type class="V2P" element="V" mass="50.942" name="V2P-V2P" />
+    <Type class="CR2P" element="Cr" mass="51.996" name="CR2P-CR2P" />
+    <Type class="MN2P" element="Mn" mass="54.938" name="MN2P-MN2P" />
+    <Type class="FE2P" element="Fe" mass="55.854" name="FE2P-FE2P" />
+    <Type class="CO2P" element="Co" mass="58.933" name="CO2P-CO2P" />
+    <Type class="NI2P" element="Ni" mass="58.693" name="NI2P-NI2P" />
+    <Type class="CU2P" element="Cu" mass="63.546" name="CU2P-CU2P" />
+    <Type class="PD2P" element="Pd" mass="106.42" name="PD2P-PD2P" />
+    <Type class="AG2P" element="Ag" mass="107.87" name="AG2P-AG2P" />
+    <Type class="SN2P" element="Sn" mass="118.71" name="SN2P-SN2P" />
+    <Type class="PT2P" element="Pt" mass="195.08" name="PT2P-PT2P" />
+    <Type class="HG2P" element="Hg" mass="200.59" name="HG2P-HG2P" />
+    <Type class="PB2P" element="Pb" mass="207.2" name="PB2P-PB2P" />
+    <Type class="SM2P" element="Sm" mass="150.36" name="SM2P-SM2P" />
+    <Type class="EU2P" element="Eu" mass="151.96" name="EU2P-EU2P" />
+    <Type class="YB2P" element="Yb" mass="173.05" name="YB2P-YB2P" />
+    <Type class="AL3P" element="Al" mass="26.982" name="AL3P-AL3P" />
+    <Type class="SC3P" element="Sc" mass="44.956" name="SC3P-SC3P" />
+    <Type class="Y3P" element="Y" mass="88.906" name="Y3P-Y3P" />
+    <Type class="LA3P" element="La" mass="138.91" name="LA3P-LA3P" />
+    <Type class="CE3P" element="Ce" mass="140.12" name="CE3P-CE3P" />
+    <Type class="PR3P" element="Pr" mass="140.91" name="PR3P-PR3P" />
+    <Type class="ND3P" element="Nd" mass="144.24" name="ND3P-ND3P" />
+    <Type class="PM3P" element="Pm" mass="144.91" name="PM3P-PM3P" />
+    <Type class="SM3P" element="Sm" mass="150.36" name="SM3P-SM3P" />
+    <Type class="EU3P" element="Eu" mass="151.96" name="EU3P-EU3P" />
+    <Type class="GD3P" element="Gd" mass="157.25" name="GD3P-GD3P" />
+    <Type class="TB3P" element="Tb" mass="158.93" name="TB3P-TB3P" />
+    <Type class="DY3P" element="Dy" mass="162.5" name="DY3P-DY3P" />
+    <Type class="HO3P" element="Ho" mass="164.93" name="HO3P-HO3P" />
+    <Type class="ER3P" element="Er" mass="167.28" name="ER3P-ER3P" />
+    <Type class="YB3P" element="Yb" mass="173.05" name="YB3P-YB3P" />
+    <Type class="LU3P" element="Lu" mass="174.97" name="LU3P-LU3P" />
+    <Type class="U3P" element="U" mass="238.03" name="U3P-U3P" />
+    <Type class="PU3P" element="Pu" mass="244.06" name="PU3P-PU3P" />
+    <Type class="TI3P" element="Ti" mass="47.867" name="TI3P-TI3P" />
+    <Type class="V3P" element="V" mass="50.942" name="V3P-V3P" />
+    <Type class="CR3P" element="Cr" mass="51.996" name="CR3P-CR3P" />
+    <Type class="MN3P" element="Mn" mass="54.938" name="MN3P-MN3P" />
+    <Type class="FE3P" element="Fe" mass="55.854" name="FE3P-FE3P" />
+    <Type class="CO3P" element="Co" mass="58.933" name="CO3P-CO3P" />
+    <Type class="GA3P" element="Ga" mass="69.723" name="GA3P-GA3P" />
+    <Type class="RH3P" element="Rh" mass="102.91" name="RH3P-RH3P" />
+    <Type class="IN3P" element="In" mass="114.82" name="IN3P-IN3P" />
+    <Type class="AU3P" element="Au" mass="196.97" name="AU3P-AU3P" />
+    <Type class="TL3P" element="Tl" mass="204.38" name="TL3P-TL3P" />
+    <Type class="BI3P" element="Bi" mass="208.98" name="BI3P-BI3P" />
+  </AtomTypes>
+  <Residues>
+    <Residue name="TIP5">
+      <Atom charge="0.0" name="OH2" type="TIP5-OH2" />
+      <Atom charge="0.241" name="H1" type="TIP5-H1" />
+      <Atom charge="0.241" name="H2" type="TIP5-H2" />
+      <Atom charge="-0.241" name="LP1" type="TIP5-LP1" />
+      <Atom charge="-0.241" name="LP2" type="TIP5-LP2" />
+      <Bond atomName1="OH2" atomName2="H1" />
+      <Bond atomName1="OH2" atomName2="H2" />
+      <VirtualSite atomName1="OH2" atomName2="H2" atomName3="H1" p1="-0.04041512765608711" p2="0" p3="0.057154330164408206" siteName="LP1" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.5" wx3="0.5" wy1="0" wy2="-1" wy3="1" />
+      <VirtualSite atomName1="OH2" atomName2="H2" atomName3="H1" p1="-0.04041512765608711" p2="0" p3="-0.057154330164408206" siteName="LP2" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.5" wx3="0.5" wy1="0" wy2="-1" wy3="1" />
+    </Residue>
+    <Residue name="OH">
+      <Atom charge="-1.32" name="O1" type="OH-O1" />
+      <Atom charge="0.32" name="H1" type="OH-H1" />
+      <Bond atomName1="O1" atomName2="H1" />
+    </Residue>
+    <Residue name="LIT">
+      <Atom charge="1.0" name="LIT" type="LIT-LIT" />
+    </Residue>
+    <Residue name="SOD">
+      <Atom charge="1.0" name="SOD" type="SOD-SOD" />
+    </Residue>
+    <Residue name="MG">
+      <Atom charge="2.0" name="MG" type="MG-MG" />
+    </Residue>
+    <Residue name="POT">
+      <Atom charge="1.0" name="POT" type="POT-POT" />
+    </Residue>
+    <Residue name="CAL">
+      <Atom charge="2.0" name="CAL" type="CAL-CAL" />
+    </Residue>
+    <Residue name="RUB">
+      <Atom charge="1.0" name="RUB" type="RUB-RUB" />
+    </Residue>
+    <Residue name="CES">
+      <Atom charge="1.0" name="CES" type="CES-CES" />
+    </Residue>
+    <Residue name="BAR">
+      <Atom charge="2.0" name="BAR" type="BAR-BAR" />
+    </Residue>
+    <Residue name="ZN2">
+      <Atom charge="2.0" name="ZN" type="ZN2-ZN" />
+    </Residue>
+    <Residue name="CD2">
+      <Atom charge="2.0" name="CD" type="CD2-CD" />
+    </Residue>
+    <Residue name="CLA">
+      <Atom charge="-1.0" name="CLA" type="CLA-CLA" />
+    </Residue>
+    <Residue name="CU1P">
+      <Atom charge="1.0" name="CU1P" type="CU1P-CU1P" />
+    </Residue>
+    <Residue name="AG1P">
+      <Atom charge="1.0" name="AG1P" type="AG1P-AG1P" />
+    </Residue>
+    <Residue name="AU1P">
+      <Atom charge="1.0" name="AU1P" type="AU1P-AU1P" />
+    </Residue>
+    <Residue name="TI1P">
+      <Atom charge="1.0" name="TI1P" type="TI1P-TI1P" />
+    </Residue>
+    <Residue name="BE2P">
+      <Atom charge="2.0" name="BE2P" type="BE2P-BE2P" />
+    </Residue>
+    <Residue name="SR2P">
+      <Atom charge="2.0" name="SR2P" type="SR2P-SR2P" />
+    </Residue>
+    <Residue name="RA2P">
+      <Atom charge="2.0" name="RA2P" type="RA2P-RA2P" />
+    </Residue>
+    <Residue name="V2P">
+      <Atom charge="2.0" name="V2P" type="V2P-V2P" />
+    </Residue>
+    <Residue name="CR2P">
+      <Atom charge="2.0" name="CR2P" type="CR2P-CR2P" />
+    </Residue>
+    <Residue name="MN2P">
+      <Atom charge="2.0" name="MN2P" type="MN2P-MN2P" />
+    </Residue>
+    <Residue name="FE2P">
+      <Atom charge="2.0" name="FE2P" type="FE2P-FE2P" />
+    </Residue>
+    <Residue name="CO2P">
+      <Atom charge="2.0" name="CO2P" type="CO2P-CO2P" />
+    </Residue>
+    <Residue name="NI2P">
+      <Atom charge="2.0" name="NI2P" type="NI2P-NI2P" />
+    </Residue>
+    <Residue name="CU2P">
+      <Atom charge="2.0" name="CU2P" type="CU2P-CU2P" />
+    </Residue>
+    <Residue name="PD2P">
+      <Atom charge="2.0" name="PD2P" type="PD2P-PD2P" />
+    </Residue>
+    <Residue name="AG2P">
+      <Atom charge="2.0" name="AG2P" type="AG2P-AG2P" />
+    </Residue>
+    <Residue name="SN2P">
+      <Atom charge="2.0" name="SN2P" type="SN2P-SN2P" />
+    </Residue>
+    <Residue name="PT2P">
+      <Atom charge="2.0" name="PT2P" type="PT2P-PT2P" />
+    </Residue>
+    <Residue name="HG2P">
+      <Atom charge="2.0" name="HG2P" type="HG2P-HG2P" />
+    </Residue>
+    <Residue name="PB2P">
+      <Atom charge="2.0" name="PB2P" type="PB2P-PB2P" />
+    </Residue>
+    <Residue name="SM2P">
+      <Atom charge="2.0" name="SM2P" type="SM2P-SM2P" />
+    </Residue>
+    <Residue name="EU2P">
+      <Atom charge="2.0" name="EU2P" type="EU2P-EU2P" />
+    </Residue>
+    <Residue name="YB2P">
+      <Atom charge="2.0" name="YB2P" type="YB2P-YB2P" />
+    </Residue>
+    <Residue name="AL3P">
+      <Atom charge="3.0" name="AL3P" type="AL3P-AL3P" />
+    </Residue>
+    <Residue name="SC3P">
+      <Atom charge="3.0" name="SC3P" type="SC3P-SC3P" />
+    </Residue>
+    <Residue name="Y3P">
+      <Atom charge="3.0" name="Y3P" type="Y3P-Y3P" />
+    </Residue>
+    <Residue name="LA3P">
+      <Atom charge="3.0" name="LA3P" type="LA3P-LA3P" />
+    </Residue>
+    <Residue name="CE3P">
+      <Atom charge="3.0" name="CE3P" type="CE3P-CE3P" />
+    </Residue>
+    <Residue name="PR3P">
+      <Atom charge="3.0" name="PR3P" type="PR3P-PR3P" />
+    </Residue>
+    <Residue name="ND3P">
+      <Atom charge="3.0" name="ND3P" type="ND3P-ND3P" />
+    </Residue>
+    <Residue name="PM3P">
+      <Atom charge="3.0" name="PM3P" type="PM3P-PM3P" />
+    </Residue>
+    <Residue name="SM3P">
+      <Atom charge="3.0" name="SM3P" type="SM3P-SM3P" />
+    </Residue>
+    <Residue name="EU3P">
+      <Atom charge="3.0" name="EU3P" type="EU3P-EU3P" />
+    </Residue>
+    <Residue name="GD3P">
+      <Atom charge="3.0" name="GD3P" type="GD3P-GD3P" />
+    </Residue>
+    <Residue name="TB3P">
+      <Atom charge="3.0" name="TB3P" type="TB3P-TB3P" />
+    </Residue>
+    <Residue name="DY3P">
+      <Atom charge="3.0" name="DY3P" type="DY3P-DY3P" />
+    </Residue>
+    <Residue name="HO3P">
+      <Atom charge="3.0" name="HO3P" type="HO3P-HO3P" />
+    </Residue>
+    <Residue name="ER3P">
+      <Atom charge="3.0" name="ER3P" type="ER3P-ER3P" />
+    </Residue>
+    <Residue name="YB3P">
+      <Atom charge="3.0" name="YB3P" type="YB3P-YB3P" />
+    </Residue>
+    <Residue name="LU3P">
+      <Atom charge="3.0" name="LU3P" type="LU3P-LU3P" />
+    </Residue>
+    <Residue name="U3P">
+      <Atom charge="3.0" name="U3P" type="U3P-U3P" />
+    </Residue>
+    <Residue name="PU3P">
+      <Atom charge="3.0" name="PU3P" type="PU3P-PU3P" />
+    </Residue>
+    <Residue name="TI3P">
+      <Atom charge="3.0" name="TI3P" type="TI3P-TI3P" />
+    </Residue>
+    <Residue name="V3P">
+      <Atom charge="3.0" name="V3P" type="V3P-V3P" />
+    </Residue>
+    <Residue name="CR3P">
+      <Atom charge="3.0" name="CR3P" type="CR3P-CR3P" />
+    </Residue>
+    <Residue name="MN3P">
+      <Atom charge="3.0" name="MN3P" type="MN3P-MN3P" />
+    </Residue>
+    <Residue name="FE3P">
+      <Atom charge="3.0" name="FE3P" type="FE3P-FE3P" />
+    </Residue>
+    <Residue name="CO3P">
+      <Atom charge="3.0" name="CO3P" type="CO3P-CO3P" />
+    </Residue>
+    <Residue name="GA3P">
+      <Atom charge="3.0" name="GA3P" type="GA3P-GA3P" />
+    </Residue>
+    <Residue name="RH3P">
+      <Atom charge="3.0" name="RH3P" type="RH3P-RH3P" />
+    </Residue>
+    <Residue name="IN3P">
+      <Atom charge="3.0" name="IN3P" type="IN3P-IN3P" />
+    </Residue>
+    <Residue name="AU3P">
+      <Atom charge="3.0" name="AU3P" type="AU3P-AU3P" />
+    </Residue>
+    <Residue name="TL3P">
+      <Atom charge="3.0" name="TL3P" type="TL3P-TL3P" />
+    </Residue>
+    <Residue name="BI3P">
+      <Atom charge="3.0" name="BI3P" type="BI3P-BI3P" />
+    </Residue>
+  </Residues>
+  <HarmonicBondForce>
+    <Bond class1="HT" class2="HT" k="0.0" length="0.15139000000000002" />
+    <Bond class1="HT" class2="OT" k="376559.99999999994" length="0.09572000000000001" />
+    <Bond class1="OX" class2="HX" k="456055.99999999994" length="0.097" />
+    <Bond class1="OT" class2="LP" k="0.0" length="0.06999999999999999" />
+  </HarmonicBondForce>
+  <HarmonicAngleForce>
+    <Angle angle="1.8242181341844732" class1="HT" class2="OT" class3="HT" k="460.24" />
+  </HarmonicAngleForce>
+  <AmoebaUreyBradleyForce />
+  <NonbondedForce coulomb14scale="1.0" lj14scale="1.0">
+    <UseAttributeFromResidue name="charge" />
+    <Atom class="HT" epsilon="0.0" sigma="1.0" />
+    <Atom class="HX" epsilon="0.0" sigma="1.0" />
+    <Atom class="OT" epsilon="0.0" sigma="1.0" />
+    <Atom class="OX" epsilon="0.0" sigma="1.0" />
+    <Atom class="LIT" epsilon="0.0" sigma="1.0" />
+    <Atom class="SOD" epsilon="0.0" sigma="1.0" />
+    <Atom class="MG" epsilon="0.0" sigma="1.0" />
+    <Atom class="POT" epsilon="0.0" sigma="1.0" />
+    <Atom class="CAL" epsilon="0.0" sigma="1.0" />
+    <Atom class="RUB" epsilon="0.0" sigma="1.0" />
+    <Atom class="CES" epsilon="0.0" sigma="1.0" />
+    <Atom class="BAR" epsilon="0.0" sigma="1.0" />
+    <Atom class="ZN" epsilon="0.0" sigma="1.0" />
+    <Atom class="CAD" epsilon="0.0" sigma="1.0" />
+    <Atom class="CLA" epsilon="0.0" sigma="1.0" />
+    <Atom class="LP" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AG1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AU1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TI1P" epsilon="0.0" sigma="1.0" />
+    <Atom class="BE2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SR2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="RA2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="V2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CR2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="MN2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="FE2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CO2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="NI2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PD2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AG2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SN2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PT2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="HG2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PB2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SM2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="EU2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="YB2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AL3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SC3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="Y3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="LA3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CE3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PR3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="ND3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="EU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="GD3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TB3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="DY3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="HO3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="ER3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="YB3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="LU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="U3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TI3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="V3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CR3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="MN3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="FE3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CO3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="GA3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="RH3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="IN3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TL3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="BI3P" epsilon="0.0" sigma="1.0" />
+  </NonbondedForce>
+  <LennardJonesForce lj14scale="1.0">
+    <Atom class="HT" epsilon="0.0" sigma="1.0" />
+    <Atom class="HX" epsilon="0.192464" sigma="0.04000135244450124" />
+    <Atom class="OT" epsilon="0.66944" sigma="0.3119570951440212" />
+    <Atom class="OX" epsilon="0.50208" sigma="0.30290556416771536" />
+    <Atom class="LIT" epsilon="0.00974872" sigma="0.23118821735741807" />
+    <Atom class="SOD" epsilon="0.1962296" sigma="0.2513670733232967" />
+    <Atom class="MG" epsilon="0.06276" sigma="0.2111429961992604" />
+    <Atom class="POT" epsilon="0.364008" sigma="0.3142645228240047" />
+    <Atom class="CAL" epsilon="0.50208" sigma="0.24357170953956878" />
+    <Atom class="RUB" epsilon="0.6276" sigma="0.3385415128933289" />
+    <Atom class="CES" epsilon="0.79496" sigma="0.37417746161894255" />
+    <Atom class="BAR" epsilon="0.6276" sigma="0.33675971545704825" />
+    <Atom class="ZN" epsilon="1.046" sigma="0.194215920554594" />
+    <Atom class="CAD" epsilon="0.50208" sigma="0.2417899121032881" />
+    <Atom class="CLA" epsilon="0.6276" sigma="0.4044680180357141" />
+    <Atom class="LP" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU1P" epsilon="0.7748768" sigma="0.1535909390073945" />
+    <Atom class="AG1P" epsilon="1.2008079999999999" sigma="0.2163636626875628" />
+    <Atom class="AU1P" epsilon="1.4907592" sigma="0.11250269012676205" />
+    <Atom class="TI1P" epsilon="1.7016328" sigma="0.34401163102271065" />
+    <Atom class="BE2P" epsilon="0.4250944" sigma="0.007127189745122714" />
+    <Atom class="SR2P" epsilon="0.9572992" sigma="0.3306837861993312" />
+    <Atom class="RA2P" epsilon="1.2631496" sigma="0.37237784620829906" />
+    <Atom class="V2P" epsilon="0.6732056" sigma="0.1966569830422985" />
+    <Atom class="CR2P" epsilon="0.6974728" sigma="0.18872798445084948" />
+    <Atom class="MN2P" epsilon="0.7050040000000001" sigma="0.2144749574051053" />
+    <Atom class="FE2P" epsilon="0.667348" sigma="0.1924519410926761" />
+    <Atom class="CO2P" epsilon="0.6439176000000001" sigma="0.16527953018939576" />
+    <Atom class="NI2P" epsilon="0.5999856" sigma="0.13903365395298137" />
+    <Atom class="CU2P" epsilon="0.629692" sigma="0.129198132104712" />
+    <Atom class="PD2P" epsilon="0.7288528" sigma="0.16519044031758173" />
+    <Atom class="AG2P" epsilon="0.7752952" sigma="0.1869105510658432" />
+    <Atom class="SN2P" epsilon="0.7861736" sigma="0.29542201493533654" />
+    <Atom class="PT2P" epsilon="0.6824104" sigma="0.1420270736459329" />
+    <Atom class="HG2P" epsilon="0.8593936" sigma="0.2105728210196506" />
+    <Atom class="PB2P" epsilon="1.0016496000000001" sigma="0.3132399892981433" />
+    <Atom class="SM2P" epsilon="1.0242432" sigma="0.330790694045508" />
+    <Atom class="EU2P" epsilon="0.9907712000000001" sigma="0.3279220001730961" />
+    <Atom class="YB2P" epsilon="0.8593936" sigma="0.28669120749756116" />
+    <Atom class="AL3P" epsilon="0.44601440000000003" sigma="0.039377723341803" />
+    <Atom class="SC3P" epsilon="0.5899439999999999" sigma="0.19544536078562763" />
+    <Atom class="Y3P" epsilon="0.6928704" sigma="0.25183924964391113" />
+    <Atom class="LA3P" epsilon="0.7932864" sigma="0.3158592315294759" />
+    <Atom class="CE3P" epsilon="0.7702744000000001" sigma="0.30495463121943817" />
+    <Atom class="PR3P" epsilon="0.7627432" sigma="0.2956180126533274" />
+    <Atom class="ND3P" epsilon="0.7497728" sigma="0.2886333667031071" />
+    <Atom class="PM3P" epsilon="0.74266" sigma="0.29527947114043407" />
+    <Atom class="SM3P" epsilon="0.7351288" sigma="0.2791542043420939" />
+    <Atom class="EU3P" epsilon="0.728016" sigma="0.2713677495455473" />
+    <Atom class="GD3P" epsilon="0.7209032000000001" sigma="0.2681605141602421" />
+    <Atom class="TB3P" epsilon="0.7083512000000001" sigma="0.2628151218514001" />
+    <Atom class="DY3P" epsilon="0.6999832" sigma="0.2573628216963812" />
+    <Atom class="HO3P" epsilon="0.6928704" sigma="0.247794569463554" />
+    <Atom class="ER3P" epsilon="0.6845024" sigma="0.24362516346265717" />
+    <Atom class="TM3P" epsilon="0.6778080000000001" sigma="0.24029320225681233" />
+    <Atom class="YB3P" epsilon="0.6711136" sigma="0.23077840394707347" />
+    <Atom class="LU3P" epsilon="0.6644192" sigma="0.2407564695902453" />
+    <Atom class="U3P" epsilon="0.7932864" sigma="0.3031193798600691" />
+    <Atom class="PU3P" epsilon="0.7702744000000001" sigma="0.29750671793578487" />
+    <Atom class="TI3P" epsilon="0.537644" sigma="0.14769318949330543" />
+    <Atom class="V3P" epsilon="0.5171424" sigma="0.10943799853635927" />
+    <Atom class="CR3P" epsilon="0.5045904" sigma="0.15022334185282402" />
+    <Atom class="MN3P" epsilon="0.5238368" sigma="0.06849229345062928" />
+    <Atom class="FE3P" epsilon="0.5238368" sigma="0.10090318881657484" />
+    <Atom class="CO3P" epsilon="0.4983144" sigma="0.04598819183040431" />
+    <Atom class="GA3P" epsilon="0.5045904" sigma="0.04042898382920859" />
+    <Atom class="RH3P" epsilon="0.537644" sigma="0.0821943157356277" />
+    <Atom class="IN3P" epsilon="0.6163031999999999" sigma="0.15435711190499518" />
+    <Atom class="AU3P" epsilon="0.5564720000000001" sigma="0.065106878321696" />
+    <Atom class="TL3P" epsilon="0.6815736" sigma="0.15489165113587938" />
+    <Atom class="BI3P" epsilon="0.7740400000000001" sigma="0.24378552523192246" />
+    <NBFixPair class1="CLA" class2="SOD" epsilon="0.35093300000000005" sigma="0.3323943117381606" />
+    <NBFixPair class1="CLA" class2="POT" epsilon="0.477963424" sigma="0.3635757668730725" />
+    <NBFixPair class1="OC" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OCL" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OC2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OG2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+  </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36_2024"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
+</ForceField>
\ No newline at end of file
diff --git a/wrappers/python/openmm/app/data/charmm36_2024/tip5pew.xml b/wrappers/python/openmm/app/data/charmm36_2024/tip5pew.xml
new file mode 100644
index 0000000000..4db5f89b04
--- /dev/null
+++ b/wrappers/python/openmm/app/data/charmm36_2024/tip5pew.xml
@@ -0,0 +1,469 @@
+<ForceField>
+  <Info>
+    <DateGenerated>2025-02-27</DateGenerated>
+    <Source Source="toppar/non_charmm/toppar_water_ions_tip5p_ew.str" md5hash="f12096ec0aa691de80983a34cc5cce5a" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/non_charmm/toppar_water_ions_tip5p_ew.str</Source>
+    <Source Source="toppar/stream/misc/toppar_ions_won.str" md5hash="f523f7727e7dfa25468cc75f9b880c5b" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/stream/misc/toppar_ions_won.str</Source>
+    <Reference Reference="Rick, S.W. A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums. J Chem Phys 120: 6085-93, 2004." forcefield="tip5p-ew">Rick, S.W. A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums. J Chem Phys 120: 6085-93, 2004.</Reference>
+    <Reference Reference="Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063" forcefield="ions">Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063</Reference>
+    <Reference Reference="Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)" forcefield="ions">Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)</Reference>
+    <Reference Reference="Won, Y., &quot;Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential,&quot; Journal of Physical Chemistry A., 116: 11763-11767, 2012." forcefield="ions">Won, Y., "Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential," Journal of Physical Chemistry A., 116: 11763-11767, 2012.</Reference>
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+    <Atom class="PT2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="HG2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PB2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SM2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="EU2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="YB2P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AL3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SC3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="Y3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="LA3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CE3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PR3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="ND3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="SM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="EU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="GD3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TB3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="DY3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="HO3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="ER3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TM3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="YB3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="LU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="U3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="PU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TI3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="V3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CR3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="MN3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="FE3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="CO3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="GA3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="RH3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="IN3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="AU3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="TL3P" epsilon="0.0" sigma="1.0" />
+    <Atom class="BI3P" epsilon="0.0" sigma="1.0" />
+  </NonbondedForce>
+  <LennardJonesForce lj14scale="1.0">
+    <Atom class="HT" epsilon="0.0" sigma="1.0" />
+    <Atom class="HX" epsilon="0.192464" sigma="0.04000135244450124" />
+    <Atom class="OT" epsilon="0.680946" sigma="0.30965857645121914" />
+    <Atom class="OX" epsilon="0.50208" sigma="0.30290556416771536" />
+    <Atom class="LIT" epsilon="0.00974872" sigma="0.23118821735741807" />
+    <Atom class="SOD" epsilon="0.1962296" sigma="0.2513670733232967" />
+    <Atom class="MG" epsilon="0.06276" sigma="0.2111429961992604" />
+    <Atom class="POT" epsilon="0.364008" sigma="0.3142645228240047" />
+    <Atom class="CAL" epsilon="0.50208" sigma="0.24357170953956878" />
+    <Atom class="RUB" epsilon="0.6276" sigma="0.3385415128933289" />
+    <Atom class="CES" epsilon="0.79496" sigma="0.37417746161894255" />
+    <Atom class="BAR" epsilon="0.6276" sigma="0.33675971545704825" />
+    <Atom class="ZN" epsilon="1.046" sigma="0.194215920554594" />
+    <Atom class="CAD" epsilon="0.50208" sigma="0.2417899121032881" />
+    <Atom class="CLA" epsilon="0.6276" sigma="0.4044680180357141" />
+    <Atom class="LP" epsilon="0.0" sigma="1.0" />
+    <Atom class="CU1P" epsilon="0.7748768" sigma="0.1535909390073945" />
+    <Atom class="AG1P" epsilon="1.2008079999999999" sigma="0.2163636626875628" />
+    <Atom class="AU1P" epsilon="1.4907592" sigma="0.11250269012676205" />
+    <Atom class="TI1P" epsilon="1.7016328" sigma="0.34401163102271065" />
+    <Atom class="BE2P" epsilon="0.4250944" sigma="0.007127189745122714" />
+    <Atom class="SR2P" epsilon="0.9572992" sigma="0.3306837861993312" />
+    <Atom class="RA2P" epsilon="1.2631496" sigma="0.37237784620829906" />
+    <Atom class="V2P" epsilon="0.6732056" sigma="0.1966569830422985" />
+    <Atom class="CR2P" epsilon="0.6974728" sigma="0.18872798445084948" />
+    <Atom class="MN2P" epsilon="0.7050040000000001" sigma="0.2144749574051053" />
+    <Atom class="FE2P" epsilon="0.667348" sigma="0.1924519410926761" />
+    <Atom class="CO2P" epsilon="0.6439176000000001" sigma="0.16527953018939576" />
+    <Atom class="NI2P" epsilon="0.5999856" sigma="0.13903365395298137" />
+    <Atom class="CU2P" epsilon="0.629692" sigma="0.129198132104712" />
+    <Atom class="PD2P" epsilon="0.7288528" sigma="0.16519044031758173" />
+    <Atom class="AG2P" epsilon="0.7752952" sigma="0.1869105510658432" />
+    <Atom class="SN2P" epsilon="0.7861736" sigma="0.29542201493533654" />
+    <Atom class="PT2P" epsilon="0.6824104" sigma="0.1420270736459329" />
+    <Atom class="HG2P" epsilon="0.8593936" sigma="0.2105728210196506" />
+    <Atom class="PB2P" epsilon="1.0016496000000001" sigma="0.3132399892981433" />
+    <Atom class="SM2P" epsilon="1.0242432" sigma="0.330790694045508" />
+    <Atom class="EU2P" epsilon="0.9907712000000001" sigma="0.3279220001730961" />
+    <Atom class="YB2P" epsilon="0.8593936" sigma="0.28669120749756116" />
+    <Atom class="AL3P" epsilon="0.44601440000000003" sigma="0.039377723341803" />
+    <Atom class="SC3P" epsilon="0.5899439999999999" sigma="0.19544536078562763" />
+    <Atom class="Y3P" epsilon="0.6928704" sigma="0.25183924964391113" />
+    <Atom class="LA3P" epsilon="0.7932864" sigma="0.3158592315294759" />
+    <Atom class="CE3P" epsilon="0.7702744000000001" sigma="0.30495463121943817" />
+    <Atom class="PR3P" epsilon="0.7627432" sigma="0.2956180126533274" />
+    <Atom class="ND3P" epsilon="0.7497728" sigma="0.2886333667031071" />
+    <Atom class="PM3P" epsilon="0.74266" sigma="0.29527947114043407" />
+    <Atom class="SM3P" epsilon="0.7351288" sigma="0.2791542043420939" />
+    <Atom class="EU3P" epsilon="0.728016" sigma="0.2713677495455473" />
+    <Atom class="GD3P" epsilon="0.7209032000000001" sigma="0.2681605141602421" />
+    <Atom class="TB3P" epsilon="0.7083512000000001" sigma="0.2628151218514001" />
+    <Atom class="DY3P" epsilon="0.6999832" sigma="0.2573628216963812" />
+    <Atom class="HO3P" epsilon="0.6928704" sigma="0.247794569463554" />
+    <Atom class="ER3P" epsilon="0.6845024" sigma="0.24362516346265717" />
+    <Atom class="TM3P" epsilon="0.6778080000000001" sigma="0.24029320225681233" />
+    <Atom class="YB3P" epsilon="0.6711136" sigma="0.23077840394707347" />
+    <Atom class="LU3P" epsilon="0.6644192" sigma="0.2407564695902453" />
+    <Atom class="U3P" epsilon="0.7932864" sigma="0.3031193798600691" />
+    <Atom class="PU3P" epsilon="0.7702744000000001" sigma="0.29750671793578487" />
+    <Atom class="TI3P" epsilon="0.537644" sigma="0.14769318949330543" />
+    <Atom class="V3P" epsilon="0.5171424" sigma="0.10943799853635927" />
+    <Atom class="CR3P" epsilon="0.5045904" sigma="0.15022334185282402" />
+    <Atom class="MN3P" epsilon="0.5238368" sigma="0.06849229345062928" />
+    <Atom class="FE3P" epsilon="0.5238368" sigma="0.10090318881657484" />
+    <Atom class="CO3P" epsilon="0.4983144" sigma="0.04598819183040431" />
+    <Atom class="GA3P" epsilon="0.5045904" sigma="0.04042898382920859" />
+    <Atom class="RH3P" epsilon="0.537644" sigma="0.0821943157356277" />
+    <Atom class="IN3P" epsilon="0.6163031999999999" sigma="0.15435711190499518" />
+    <Atom class="AU3P" epsilon="0.5564720000000001" sigma="0.065106878321696" />
+    <Atom class="TL3P" epsilon="0.6815736" sigma="0.15489165113587938" />
+    <Atom class="BI3P" epsilon="0.7740400000000001" sigma="0.24378552523192246" />
+    <NBFixPair class1="CLA" class2="SOD" epsilon="0.35093300000000005" sigma="0.3323943117381606" />
+    <NBFixPair class1="CLA" class2="POT" epsilon="0.477963424" sigma="0.3635757668730725" />
+    <NBFixPair class1="OC" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OCL" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OC2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+    <NBFixPair class1="OG2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.28419669108676826" />
+  </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36_2024"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
+</ForceField>
\ No newline at end of file
diff --git a/wrappers/python/openmm/app/data/charmm36_2024/water.xml b/wrappers/python/openmm/app/data/charmm36_2024/water.xml
new file mode 100644
index 0000000000..912a32704b
--- /dev/null
+++ b/wrappers/python/openmm/app/data/charmm36_2024/water.xml
@@ -0,0 +1,502 @@
+<ForceField>
+  <Info>
+    <DateGenerated>2025-02-27</DateGenerated>
+    <Source Source="toppar/toppar_water_ions.str" md5hash="1eba52cd9a244fa3df9a274a806d9128" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/toppar_water_ions.str</Source>
+    <Source Source="toppar/stream/misc/toppar_ions_won.str" md5hash="f523f7727e7dfa25468cc75f9b880c5b" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/stream/misc/toppar_ions_won.str</Source>
+    <Reference Reference="W.L. Jorgensen; J.Chandrasekhar; J.D. Madura; R.W. Impey; M.L. Klein; &quot;Comparison of simple potential functions for simulating liquid water&quot;, J. Chem. Phys. 79 926-935 (1983)." forcefield="tip3p">W.L. Jorgensen; J.Chandrasekhar; J.D. Madura; R.W. Impey; M.L. Klein; "Comparison of simple potential functions for simulating liquid water", J. Chem. Phys. 79 926-935 (1983).</Reference>
+    <Reference Reference="Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063" forcefield="ions">Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063</Reference>
+    <Reference Reference="Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)" forcefield="ions">Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)</Reference>
+    <Reference Reference="Won, Y., &quot;Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential,&quot; Journal of Physical Chemistry A., 116: 11763-11767, 2012." forcefield="ions">Won, Y., "Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential," Journal of Physical Chemistry A., 116: 11763-11767, 2012.</Reference>
+  </Info>
+  <AtomTypes>
+    <Type class="OT" element="O" mass="15.9994" name="TIP3-OH2" />
+    <Type class="HT" element="H" mass="1.008" name="TIP3-H1" />
+    <Type class="HT" element="H" mass="1.008" name="TIP3-H2" />
+    <Type class="OX" element="O" mass="15.9994" name="OH-O1" />
+    <Type class="HX" element="H" mass="1.008" name="OH-H1" />
+    <Type class="HPER" element="H" mass="1.008" name="H2O2-HP1" />
+    <Type class="OPER" element="O" mass="15.999" name="H2O2-OP1" />
+    <Type class="OPER" element="O" mass="15.999" name="H2O2-OP2" />
+    <Type class="HPER" element="H" mass="1.008" name="H2O2-HP2" />
+    <Type class="LIT" element="Li" mass="6.941" name="LIT-LIT" />
+    <Type class="SOD" element="Na" mass="22.98977" name="SOD-SOD" />
+    <Type class="MG" element="Mg" mass="24.305" name="MG-MG" />
+    <Type class="POT" element="K" mass="39.0983" name="POT-POT" />
+    <Type class="CAL" element="Ca" mass="40.08" name="CAL-CAL" />
+    <Type class="RUB" element="Rb" mass="85.4678" name="RUB-RUB" />
+    <Type class="CES" element="Cs" mass="132.90545" name="CES-CES" />
+    <Type class="BAR" element="Ba" mass="137.327" name="BAR-BAR" />
+    <Type class="ZN" element="Zn" mass="65.37" name="ZN2-ZN" />
+    <Type class="CAD" element="Cd" mass="112.411" name="CD2-CD" />
+    <Type class="CLA" element="Cl" mass="35.45" name="CLA-CLA" />
+    <Type class="CU1P" element="Cu" mass="63.546" name="CU1P-CU1P" />
+    <Type class="AG1P" element="Ag" mass="107.87" name="AG1P-AG1P" />
+    <Type class="AU1P" element="Au" mass="196.97" name="AU1P-AU1P" />
+    <Type class="TI1P" element="Ti" mass="47.867" name="TI1P-TI1P" />
+    <Type class="BE2P" element="Be" mass="9.0122" name="BE2P-BE2P" />
+    <Type class="SR2P" element="Sr" mass="87.62" name="SR2P-SR2P" />
+    <Type class="RA2P" element="Ra" mass="226.03" name="RA2P-RA2P" />
+    <Type class="V2P" element="V" mass="50.942" name="V2P-V2P" />
+    <Type class="CR2P" element="Cr" mass="51.996" name="CR2P-CR2P" />
+    <Type class="MN2P" element="Mn" mass="54.938" name="MN2P-MN2P" />
+    <Type class="FE2P" element="Fe" mass="55.854" name="FE2P-FE2P" />
+    <Type class="CO2P" element="Co" mass="58.933" name="CO2P-CO2P" />
+    <Type class="NI2P" element="Ni" mass="58.693" name="NI2P-NI2P" />
+    <Type class="CU2P" element="Cu" mass="63.546" name="CU2P-CU2P" />
+    <Type class="PD2P" element="Pd" mass="106.42" name="PD2P-PD2P" />
+    <Type class="AG2P" element="Ag" mass="107.87" name="AG2P-AG2P" />
+    <Type class="SN2P" element="Sn" mass="118.71" name="SN2P-SN2P" />
+    <Type class="PT2P" element="Pt" mass="195.08" name="PT2P-PT2P" />
+    <Type class="HG2P" element="Hg" mass="200.59" name="HG2P-HG2P" />
+    <Type class="PB2P" element="Pb" mass="207.2" name="PB2P-PB2P" />
+    <Type class="SM2P" element="Sm" mass="150.36" name="SM2P-SM2P" />
+    <Type class="EU2P" element="Eu" mass="151.96" name="EU2P-EU2P" />
+    <Type class="YB2P" element="Yb" mass="173.05" name="YB2P-YB2P" />
+    <Type class="AL3P" element="Al" mass="26.982" name="AL3P-AL3P" />
+    <Type class="SC3P" element="Sc" mass="44.956" name="SC3P-SC3P" />
+    <Type class="Y3P" element="Y" mass="88.906" name="Y3P-Y3P" />
+    <Type class="LA3P" element="La" mass="138.91" name="LA3P-LA3P" />
+    <Type class="CE3P" element="Ce" mass="140.12" name="CE3P-CE3P" />
+    <Type class="PR3P" element="Pr" mass="140.91" name="PR3P-PR3P" />
+    <Type class="ND3P" element="Nd" mass="144.24" name="ND3P-ND3P" />
+    <Type class="PM3P" element="Pm" mass="144.91" name="PM3P-PM3P" />
+    <Type class="SM3P" element="Sm" mass="150.36" name="SM3P-SM3P" />
+    <Type class="EU3P" element="Eu" mass="151.96" name="EU3P-EU3P" />
+    <Type class="GD3P" element="Gd" mass="157.25" name="GD3P-GD3P" />
+    <Type class="TB3P" element="Tb" mass="158.93" name="TB3P-TB3P" />
+    <Type class="DY3P" element="Dy" mass="162.5" name="DY3P-DY3P" />
+    <Type class="HO3P" element="Ho" mass="164.93" name="HO3P-HO3P" />
+    <Type class="ER3P" element="Er" mass="167.28" name="ER3P-ER3P" />
+    <Type class="YB3P" element="Yb" mass="173.05" name="YB3P-YB3P" />
+    <Type class="LU3P" element="Lu" mass="174.97" name="LU3P-LU3P" />
+    <Type class="U3P" element="U" mass="238.03" name="U3P-U3P" />
+    <Type class="PU3P" element="Pu" mass="244.06" name="PU3P-PU3P" />
+    <Type class="TI3P" element="Ti" mass="47.867" name="TI3P-TI3P" />
+    <Type class="V3P" element="V" mass="50.942" name="V3P-V3P" />
+    <Type class="CR3P" element="Cr" mass="51.996" name="CR3P-CR3P" />
+    <Type class="MN3P" element="Mn" mass="54.938" name="MN3P-MN3P" />
+    <Type class="FE3P" element="Fe" mass="55.854" name="FE3P-FE3P" />
+    <Type class="CO3P" element="Co" mass="58.933" name="CO3P-CO3P" />
+    <Type class="GA3P" element="Ga" mass="69.723" name="GA3P-GA3P" />
+    <Type class="RH3P" element="Rh" mass="102.91" name="RH3P-RH3P" />
+    <Type class="IN3P" element="In" mass="114.82" name="IN3P-IN3P" />
+    <Type class="AU3P" element="Au" mass="196.97" name="AU3P-AU3P" />
+    <Type class="TL3P" element="Tl" mass="204.38" name="TL3P-TL3P" />
+    <Type class="BI3P" element="Bi" mass="208.98" name="BI3P-BI3P" />
+  </AtomTypes>
+  <Residues>
+    <Residue name="TIP3">
+      <Atom charge="-0.834" name="OH2" type="TIP3-OH2" />
+      <Atom charge="0.417" name="H1" type="TIP3-H1" />
+      <Atom charge="0.417" name="H2" type="TIP3-H2" />
+      <Bond atomName1="OH2" atomName2="H1" />
+      <Bond atomName1="OH2" atomName2="H2" />
+    </Residue>
+    <Residue name="OH">
+      <Atom charge="-1.32" name="O1" type="OH-O1" />
+      <Atom charge="0.32" name="H1" type="OH-H1" />
+      <Bond atomName1="O1" atomName2="H1" />
+    </Residue>
+    <Residue name="H2O2">
+      <Atom charge="0.41" name="HP1" type="H2O2-HP1" />
+      <Atom charge="-0.41" name="OP1" type="H2O2-OP1" />
+      <Atom charge="-0.41" name="OP2" type="H2O2-OP2" />
+      <Atom charge="0.41" name="HP2" type="H2O2-HP2" />
+      <Bond atomName1="HP1" atomName2="OP1" />
+      <Bond atomName1="OP1" atomName2="OP2" />
+      <Bond atomName1="OP2" atomName2="HP2" />
+    </Residue>
+    <Residue name="LIT">
+      <Atom charge="1.0" name="LIT" type="LIT-LIT" />
+    </Residue>
+    <Residue name="SOD">
+      <Atom charge="1.0" name="SOD" type="SOD-SOD" />
+    </Residue>
+    <Residue name="MG">
+      <Atom charge="2.0" name="MG" type="MG-MG" />
+    </Residue>
+    <Residue name="POT">
+      <Atom charge="1.0" name="POT" type="POT-POT" />
+    </Residue>
+    <Residue name="CAL">
+      <Atom charge="2.0" name="CAL" type="CAL-CAL" />
+    </Residue>
+    <Residue name="RUB">
+      <Atom charge="1.0" name="RUB" type="RUB-RUB" />
+    </Residue>
+    <Residue name="CES">
+      <Atom charge="1.0" name="CES" type="CES-CES" />
+    </Residue>
+    <Residue name="BAR">
+      <Atom charge="2.0" name="BAR" type="BAR-BAR" />
+    </Residue>
+    <Residue name="ZN2">
+      <Atom charge="2.0" name="ZN" type="ZN2-ZN" />
+    </Residue>
+    <Residue name="CD2">
+      <Atom charge="2.0" name="CD" type="CD2-CD" />
+    </Residue>
+    <Residue name="CLA">
+      <Atom charge="-1.0" name="CLA" type="CLA-CLA" />
+    </Residue>
+    <Residue name="CU1P">
+      <Atom charge="1.0" name="CU1P" type="CU1P-CU1P" />
+    </Residue>
+    <Residue name="AG1P">
+      <Atom charge="1.0" name="AG1P" type="AG1P-AG1P" />
+    </Residue>
+    <Residue name="AU1P">
+      <Atom charge="1.0" name="AU1P" type="AU1P-AU1P" />
+    </Residue>
+    <Residue name="TI1P">
+      <Atom charge="1.0" name="TI1P" type="TI1P-TI1P" />
+    </Residue>
+    <Residue name="BE2P">
+      <Atom charge="2.0" name="BE2P" type="BE2P-BE2P" />
+    </Residue>
+    <Residue name="SR2P">
+      <Atom charge="2.0" name="SR2P" type="SR2P-SR2P" />
+    </Residue>
+    <Residue name="RA2P">
+      <Atom charge="2.0" name="RA2P" type="RA2P-RA2P" />
+    </Residue>
+    <Residue name="V2P">
+      <Atom charge="2.0" name="V2P" type="V2P-V2P" />
+    </Residue>
+    <Residue name="CR2P">
+      <Atom charge="2.0" name="CR2P" type="CR2P-CR2P" />
+    </Residue>
+    <Residue name="MN2P">
+      <Atom charge="2.0" name="MN2P" type="MN2P-MN2P" />
+    </Residue>
+    <Residue name="FE2P">
+      <Atom charge="2.0" name="FE2P" type="FE2P-FE2P" />
+    </Residue>
+    <Residue name="CO2P">
+      <Atom charge="2.0" name="CO2P" type="CO2P-CO2P" />
+    </Residue>
+    <Residue name="NI2P">
+      <Atom charge="2.0" name="NI2P" type="NI2P-NI2P" />
+    </Residue>
+    <Residue name="CU2P">
+      <Atom charge="2.0" name="CU2P" type="CU2P-CU2P" />
+    </Residue>
+    <Residue name="PD2P">
+      <Atom charge="2.0" name="PD2P" type="PD2P-PD2P" />
+    </Residue>
+    <Residue name="AG2P">
+      <Atom charge="2.0" name="AG2P" type="AG2P-AG2P" />
+    </Residue>
+    <Residue name="SN2P">
+      <Atom charge="2.0" name="SN2P" type="SN2P-SN2P" />
+    </Residue>
+    <Residue name="PT2P">
+      <Atom charge="2.0" name="PT2P" type="PT2P-PT2P" />
+    </Residue>
+    <Residue name="HG2P">
+      <Atom charge="2.0" name="HG2P" type="HG2P-HG2P" />
+    </Residue>
+    <Residue name="PB2P">
+      <Atom charge="2.0" name="PB2P" type="PB2P-PB2P" />
+    </Residue>
+    <Residue name="SM2P">
+      <Atom charge="2.0" name="SM2P" type="SM2P-SM2P" />
+    </Residue>
+    <Residue name="EU2P">
+      <Atom charge="2.0" name="EU2P" type="EU2P-EU2P" />
+    </Residue>
+    <Residue name="YB2P">
+      <Atom charge="2.0" name="YB2P" type="YB2P-YB2P" />
+    </Residue>
+    <Residue name="AL3P">
+      <Atom charge="3.0" name="AL3P" type="AL3P-AL3P" />
+    </Residue>
+    <Residue name="SC3P">
+      <Atom charge="3.0" name="SC3P" type="SC3P-SC3P" />
+    </Residue>
+    <Residue name="Y3P">
+      <Atom charge="3.0" name="Y3P" type="Y3P-Y3P" />
+    </Residue>
+    <Residue name="LA3P">
+      <Atom charge="3.0" name="LA3P" type="LA3P-LA3P" />
+    </Residue>
+    <Residue name="CE3P">
+      <Atom charge="3.0" name="CE3P" type="CE3P-CE3P" />
+    </Residue>
+    <Residue name="PR3P">
+      <Atom charge="3.0" name="PR3P" type="PR3P-PR3P" />
+    </Residue>
+    <Residue name="ND3P">
+      <Atom charge="3.0" name="ND3P" type="ND3P-ND3P" />
+    </Residue>
+    <Residue name="PM3P">
+      <Atom charge="3.0" name="PM3P" type="PM3P-PM3P" />
+    </Residue>
+    <Residue name="SM3P">
+      <Atom charge="3.0" name="SM3P" type="SM3P-SM3P" />
+    </Residue>
+    <Residue name="EU3P">
+      <Atom charge="3.0" name="EU3P" type="EU3P-EU3P" />
+    </Residue>
+    <Residue name="GD3P">
+      <Atom charge="3.0" name="GD3P" type="GD3P-GD3P" />
+    </Residue>
+    <Residue name="TB3P">
+      <Atom charge="3.0" name="TB3P" type="TB3P-TB3P" />
+    </Residue>
+    <Residue name="DY3P">
+      <Atom charge="3.0" name="DY3P" type="DY3P-DY3P" />
+    </Residue>
+    <Residue name="HO3P">
+      <Atom charge="3.0" name="HO3P" type="HO3P-HO3P" />
+    </Residue>
+    <Residue name="ER3P">
+      <Atom charge="3.0" name="ER3P" type="ER3P-ER3P" />
+    </Residue>
+    <Residue name="YB3P">
+      <Atom charge="3.0" name="YB3P" type="YB3P-YB3P" />
+    </Residue>
+    <Residue name="LU3P">
+      <Atom charge="3.0" name="LU3P" type="LU3P-LU3P" />
+    </Residue>
+    <Residue name="U3P">
+      <Atom charge="3.0" name="U3P" type="U3P-U3P" />
+    </Residue>
+    <Residue name="PU3P">
+      <Atom charge="3.0" name="PU3P" type="PU3P-PU3P" />
+    </Residue>
+    <Residue name="TI3P">
+      <Atom charge="3.0" name="TI3P" type="TI3P-TI3P" />
+    </Residue>
+    <Residue name="V3P">
+      <Atom charge="3.0" name="V3P" type="V3P-V3P" />
+    </Residue>
+    <Residue name="CR3P">
+      <Atom charge="3.0" name="CR3P" type="CR3P-CR3P" />
+    </Residue>
+    <Residue name="MN3P">
+      <Atom charge="3.0" name="MN3P" type="MN3P-MN3P" />
+    </Residue>
+    <Residue name="FE3P">
+      <Atom charge="3.0" name="FE3P" type="FE3P-FE3P" />
+    </Residue>
+    <Residue name="CO3P">
+      <Atom charge="3.0" name="CO3P" type="CO3P-CO3P" />
+    </Residue>
+    <Residue name="GA3P">
+      <Atom charge="3.0" name="GA3P" type="GA3P-GA3P" />
+    </Residue>
+    <Residue name="RH3P">
+      <Atom charge="3.0" name="RH3P" type="RH3P-RH3P" />
+    </Residue>
+    <Residue name="IN3P">
+      <Atom charge="3.0" name="IN3P" type="IN3P-IN3P" />
+    </Residue>
+    <Residue name="AU3P">
+      <Atom charge="3.0" name="AU3P" type="AU3P-AU3P" />
+    </Residue>
+    <Residue name="TL3P">
+      <Atom charge="3.0" name="TL3P" type="TL3P-TL3P" />
+    </Residue>
+    <Residue name="BI3P">
+      <Atom charge="3.0" name="BI3P" type="BI3P-BI3P" />
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+  </Residues>
+  <HarmonicBondForce>
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+    <Bond class1="HT" class2="OT" k="376559.99999999994" length="0.09572000000000001" />
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+    <Bond class1="OPER" class2="OPER" k="238906.39999999997" length="0.1442" />
+  </HarmonicBondForce>
+  <HarmonicAngleForce>
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+  <AmoebaUreyBradleyForce />
+  <PeriodicTorsionForce>
+    <Proper class1="HPER" class2="OPER" class3="OPER" class4="HPER" k1="8.45168" periodicity1="2" phase1="0.0" />
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+    <NBFixPair class1="OC2DP" class2="SOD" epsilon="0.31388368000000005" sigma="0.28152399493234725" />
+    <NBFixPair class1="OG2D2" class2="SOD" epsilon="0.31388368000000005" sigma="0.2877602859593296" />
+    <NBFixPair class1="OG2P1" class2="SOD" epsilon="0.31388368000000005" sigma="0.28152399493234725" />
+    <NBFixPair class1="CLA" class2="LIT" epsilon="0.07824080000000001" sigma="0.3285189023142501" />
+    <NBFixPair class1="CLA" class2="SOD" epsilon="0.3510376" sigma="0.3323943117381606" />
+    <NBFixPair class1="CLA" class2="POT" epsilon="0.4778128" sigma="0.3635757668730725" />
+    <NBFixPair class1="OC" class2="POT" epsilon="0.4276048" sigma="0.3139527082726556" />
+    <NBFixPair class1="OCL" class2="POT" epsilon="0.4276048" sigma="0.3139527082726556" />
+    <NBFixPair class1="OC2D2" class2="POT" epsilon="0.4276048" sigma="0.3139527082726556" />
+    <NBFixPair class1="OG2D2" class2="POT" epsilon="0.4276048" sigma="0.3139527082726556" />
+    <NBFixPair class1="CAL" class2="CLA" epsilon="0.561342176" sigma="0.3320379522509045" />
+    <NBFixPair class1="CAL" class2="O2L" epsilon="0.50208" sigma="0.2900766226264945" />
+    <NBFixPair class1="CAL" class2="OC2DP" epsilon="0.50208" sigma="0.2900766226264945" />
+    <NBFixPair class1="CAL" class2="OG2P1" epsilon="0.50208" sigma="0.2900766226264945" />
+    <NBFixPair class1="CAL" class2="OCL" epsilon="0.50208" sigma="0.28793846570295767" />
+    <NBFixPair class1="CAL" class2="OC" epsilon="0.50208" sigma="0.28793846570295767" />
+    <NBFixPair class1="CAL" class2="OC2D2" epsilon="0.50208" sigma="0.28793846570295767" />
+    <NBFixPair class1="CAL" class2="OG2D2" epsilon="0.50208" sigma="0.28793846570295767" />
+  </LennardJonesForce>
+  <InitializationScript>
+EXPECTED_VERSION = "charmm36_2024"
+if hasattr(self, "_charmm_ff_version"):
+    if self._charmm_ff_version != EXPECTED_VERSION:
+        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
+else:
+    self._charmm_ff_version = EXPECTED_VERSION
+  </InitializationScript>
+</ForceField>
\ No newline at end of file
diff --git a/wrappers/python/openmm/app/data/charmm_polar_2023.xml b/wrappers/python/openmm/app/data/charmm_polar_2023.xml
index 133e9c8442..ac9e60b3c7 100644
--- a/wrappers/python/openmm/app/data/charmm_polar_2023.xml
+++ b/wrappers/python/openmm/app/data/charmm_polar_2023.xml
@@ -1,6 +1,6 @@
 <ForceField>
   <Info>
-    <DateGenerated>2025-02-27</DateGenerated>
+    <DateGenerated>2025-06-23</DateGenerated>
     <Source Source="toppar/drude/drude_toppar_2023/toppar_drude_main_protein_2023a.str" md5hash="f3c4caab3ff08e7b822f7b944db3f197" sourcePackage="drude" sourcePackageVersion="drude_toppar_2023.tgz">toppar/drude/drude_toppar_2023/toppar_drude_main_protein_2023a.str</Source>
     <Source Source="toppar/drude/drude_toppar_2023/toppar_drude_d_aminoacids_2023a.str" md5hash="192af93e684f3891df130182b8302c58" sourcePackage="drude" sourcePackageVersion="drude_toppar_2023.tgz">toppar/drude/drude_toppar_2023/toppar_drude_d_aminoacids_2023a.str</Source>
     <Source Source="toppar/drude/drude_toppar_2023/toppar_drude_carbohydrate_2023a.str" md5hash="6d8a686b8b5ecf19de7e598d928a7c1a" sourcePackage="drude" sourcePackageVersion="drude_toppar_2023.tgz">toppar/drude/drude_toppar_2023/toppar_drude_carbohydrate_2023a.str</Source>
@@ -9684,15 +9684,6 @@
     <Type class="DRUD" mass="0.0" name="Drude-GNTE-O" />
     <Type class="LPDO1" mass="0.0" name="GNTE-LPOA" />
     <Type class="LPDO1" mass="0.0" name="GNTE-LPOB" />
-    <Type class="ND3P3A" element="N" mass="14.007" name="GNTS-N" />
-    <Type class="DRUD" mass="0.0" name="Drude-GNTS-N" />
-    <Type class="HDP1B" element="H" mass="1.008" name="GNTS-HT1" />
-    <Type class="HDP1B" element="H" mass="1.008" name="GNTS-HT2" />
-    <Type class="HDP1B" element="H" mass="1.008" name="GNTS-HT3" />
-    <Type class="CD32C" element="C" mass="12.011" name="GNTS-CA" />
-    <Type class="DRUD" mass="0.0" name="Drude-GNTS-CA" />
-    <Type class="HDA2C" element="H" mass="1.008" name="GNTS-HA1" />
-    <Type class="HDA2C" element="H" mass="1.008" name="GNTS-HA2" />
     <Type class="ND3P2A" element="N" mass="14.007" name="PROP-N" />
     <Type class="DRUD" mass="0.0" name="Drude-PROP-N" />
     <Type class="HDP1B" element="H" mass="1.008" name="PROP-HT1" />
@@ -9855,17 +9846,6 @@
     <Type class="LPD" mass="0.0" name="CNEG-LPT2" />
     <Type class="LPD" mass="0.0" name="CNEG-LPT3" />
     <Type class="LPD" mass="0.0" name="CNEG-LPT4" />
-    <Type class="CD2O3A" element="C" mass="12.011" name="CNES-C" />
-    <Type class="DRUD" mass="0.0" name="Drude-CNES-C" />
-    <Type class="OD2C3A" element="O" mass="15.9994" name="CNES-OT1" />
-    <Type class="DRUD" mass="0.0" name="Drude-CNES-OT1" />
-    <Type class="OD31F" element="O" mass="15.9994" name="CNES-OT2" />
-    <Type class="DRUD" mass="0.0" name="Drude-CNES-OT2" />
-    <Type class="HDP1A" element="H" mass="1.008" name="CNES-HT" />
-    <Type class="LPD" mass="0.0" name="CNES-LPT1" />
-    <Type class="LPD" mass="0.0" name="CNES-LPT2" />
-    <Type class="LPD" mass="0.0" name="CNES-LPT3" />
-    <Type class="LPD" mass="0.0" name="CNES-LPT4" />
     <Type class="ND2A2" element="N" mass="14.007" name="CT1-N" />
     <Type class="DRUD" mass="0.0" name="Drude-CT1-N" />
     <Type class="HDP1A" element="H" mass="1.008" name="CT1-HN" />
@@ -9942,16 +9922,6 @@
     <Type class="HDP1A" element="H" mass="1.008" name="CT2G-HTC2" />
     <Type class="LPDO1" mass="0.0" name="CT2G-LPOA" />
     <Type class="LPDO1" mass="0.0" name="CT2G-LPOB" />
-    <Type class="CD2O1A" element="C" mass="12.011" name="CT2S-C" />
-    <Type class="DRUD" mass="0.0" name="Drude-CT2S-C" />
-    <Type class="OD2C1A" element="O" mass="15.9994" name="CT2S-O" />
-    <Type class="DRUD" mass="0.0" name="Drude-CT2S-O" />
-    <Type class="ND2A1" element="N" mass="14.007" name="CT2S-NT" />
-    <Type class="DRUD" mass="0.0" name="Drude-CT2S-NT" />
-    <Type class="HDP1A" element="H" mass="1.008" name="CT2S-HTC1" />
-    <Type class="HDP1A" element="H" mass="1.008" name="CT2S-HTC2" />
-    <Type class="LPDO1" mass="0.0" name="CT2S-LPOA" />
-    <Type class="LPDO1" mass="0.0" name="CT2S-LPOB" />
     <Type class="ND2A2" element="N" mass="14.007" name="CT3-NT" />
     <Type class="DRUD" mass="0.0" name="Drude-CT3-NT" />
     <Type class="HDP1A" element="H" mass="1.008" name="CT3-HNT" />
@@ -10059,6 +10029,15 @@
     <Type class="CD31DC" element="C" mass="12.011" name="DNTES-CA" />
     <Type class="DRUD" mass="0.0" name="Drude-DNTES-CA" />
     <Type class="HDA1C" element="H" mass="1.008" name="DNTES-HA" />
+    <Type class="ND3P3A" element="N" mass="14.007" name="DGNTS-N" />
+    <Type class="DRUD" mass="0.0" name="Drude-DGNTS-N" />
+    <Type class="HDP1B" element="H" mass="1.008" name="DGNTS-HT1" />
+    <Type class="HDP1B" element="H" mass="1.008" name="DGNTS-HT2" />
+    <Type class="HDP1B" element="H" mass="1.008" name="DGNTS-HT3" />
+    <Type class="CD32C" element="C" mass="12.011" name="DGNTS-CA" />
+    <Type class="DRUD" mass="0.0" name="Drude-DGNTS-CA" />
+    <Type class="HDA2C" element="H" mass="1.008" name="DGNTS-HA1" />
+    <Type class="HDA2C" element="H" mass="1.008" name="DGNTS-HA2" />
     <Type class="ND3P2A" element="N" mass="14.007" name="DPROP-N" />
     <Type class="DRUD" mass="0.0" name="Drude-DPROP-N" />
     <Type class="HDP1B" element="H" mass="1.008" name="DPROP-HT1" />
@@ -10169,6 +10148,17 @@
     <Type class="LPD" mass="0.0" name="DCNEU-LPT2" />
     <Type class="LPD" mass="0.0" name="DCNEU-LPT3" />
     <Type class="LPD" mass="0.0" name="DCNEU-LPT4" />
+    <Type class="CD2O3A" element="C" mass="12.011" name="DCNES-C" />
+    <Type class="DRUD" mass="0.0" name="Drude-DCNES-C" />
+    <Type class="OD2C3A" element="O" mass="15.9994" name="DCNES-OT1" />
+    <Type class="DRUD" mass="0.0" name="Drude-DCNES-OT1" />
+    <Type class="OD31F" element="O" mass="15.9994" name="DCNES-OT2" />
+    <Type class="DRUD" mass="0.0" name="Drude-DCNES-OT2" />
+    <Type class="HDP1A" element="H" mass="1.008" name="DCNES-HT" />
+    <Type class="LPD" mass="0.0" name="DCNES-LPT1" />
+    <Type class="LPD" mass="0.0" name="DCNES-LPT2" />
+    <Type class="LPD" mass="0.0" name="DCNES-LPT3" />
+    <Type class="LPD" mass="0.0" name="DCNES-LPT4" />
     <Type class="ND2A2" element="N" mass="14.007" name="DCT1-N" />
     <Type class="DRUD" mass="0.0" name="Drude-DCT1-N" />
     <Type class="HDP1A" element="H" mass="1.008" name="DCT1-HN" />
@@ -10206,6 +10196,16 @@
     <Type class="HDP1A" element="H" mass="1.008" name="DCT2-HTC2" />
     <Type class="LPDO1" mass="0.0" name="DCT2-LPOA" />
     <Type class="LPDO1" mass="0.0" name="DCT2-LPOB" />
+    <Type class="CD2O1A" element="C" mass="12.011" name="DCT2S-C" />
+    <Type class="DRUD" mass="0.0" name="Drude-DCT2S-C" />
+    <Type class="OD2C1A" element="O" mass="15.9994" name="DCT2S-O" />
+    <Type class="DRUD" mass="0.0" name="Drude-DCT2S-O" />
+    <Type class="ND2A1" element="N" mass="14.007" name="DCT2S-NT" />
+    <Type class="DRUD" mass="0.0" name="Drude-DCT2S-NT" />
+    <Type class="HDP1A" element="H" mass="1.008" name="DCT2S-HTC1" />
+    <Type class="HDP1A" element="H" mass="1.008" name="DCT2S-HTC2" />
+    <Type class="LPDO1" mass="0.0" name="DCT2S-LPOA" />
+    <Type class="LPDO1" mass="0.0" name="DCT2S-LPOB" />
     <Type class="OD306A" element="O" mass="15.9994" name="OMEA-O5" />
     <Type class="DRUD" mass="0.0" name="Drude-OMEA-O5" />
     <Type class="CD31HA" element="C" mass="12.011" name="OMEA-C1" />
@@ -10414,10 +10414,8 @@
       <AllowPatch name="ACE_3" />
       <AllowPatch name="CTER_1" />
       <AllowPatch name="CNEU_1" />
-      <AllowPatch name="CNES_1" />
       <AllowPatch name="CT1_1" />
       <AllowPatch name="CT2_1" />
-      <AllowPatch name="CT2S_2" />
       <AllowPatch name="CT3_2" />
     </Residue>
     <Residue name="ALA">
@@ -10455,10 +10453,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="ARG">
@@ -10527,14 +10523,11 @@
       <ExternalBond atomName="N" />
       <ExternalBond atomName="C" />
       <AllowPatch name="NTER_1" />
-      <AllowPatch name="PROP_0" />
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="ASN">
@@ -10587,10 +10580,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="ASP">
@@ -10643,10 +10634,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
       <AllowPatch name="ASPP_0" />
     </Residue>
@@ -10692,10 +10681,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="GLN">
@@ -10755,10 +10742,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="GLU">
@@ -10818,10 +10803,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
       <AllowPatch name="GLUP_0" />
     </Residue>
@@ -10850,15 +10833,12 @@
       <ExternalBond atomName="N" />
       <ExternalBond atomName="C" />
       <AllowPatch name="GNTE_0" />
-      <AllowPatch name="GNTS_1" />
       <AllowPatch name="ACE_0" />
       <AllowPatch name="GNNU_0" />
       <AllowPatch name="CTEG_0" />
       <AllowPatch name="CNEG_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1G_0" />
       <AllowPatch name="CT2G_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="HSD">
@@ -10920,10 +10900,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
       <AllowPatch name="HS2_0" />
     </Residue>
@@ -10987,10 +10965,8 @@
       <AllowPatch name="NNEU_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="HSP">
@@ -11050,10 +11026,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="ILE">
@@ -11112,10 +11086,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="LEU">
@@ -11174,10 +11146,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="LYS">
@@ -11240,14 +11210,11 @@
       <ExternalBond atomName="N" />
       <ExternalBond atomName="C" />
       <AllowPatch name="NTER_1" />
-      <AllowPatch name="PROP_0" />
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
       <AllowPatch name="LSN_0" />
       <AllowPatch name="KAC_0" />
@@ -11308,10 +11275,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="PHE">
@@ -11378,10 +11343,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="PRO">
@@ -11429,8 +11392,6 @@
       <AllowPatch name="PROP_0" />
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTEP_0" />
-      <AllowPatch name="CNES_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="SER">
@@ -11475,10 +11436,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="THR">
@@ -11530,10 +11489,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="TRP">
@@ -11612,10 +11569,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="TYR">
@@ -11689,10 +11644,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="VAL">
@@ -11744,10 +11697,8 @@
       <AllowPatch name="ACE_0" />
       <AllowPatch name="CTER_0" />
       <AllowPatch name="CNEU_0" />
-      <AllowPatch name="CNES_0" />
       <AllowPatch name="CT1_0" />
       <AllowPatch name="CT2_0" />
-      <AllowPatch name="CT2S_1" />
       <AllowPatch name="CT3_1" />
     </Residue>
     <Residue name="ALLO">
@@ -12742,7 +12693,6 @@
       <VirtualSite atomName1="O" atomName2="CT" atomName3="C" p1="-0.0005235721931185043" p2="-0.029995430854691738" p3="0" siteName="LPY1" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="O" atomName2="CT" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LPY2" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <AllowPatch name="ACE_2" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
       <AllowPatch name="OMEA_0" />
       <AllowPatch name="1AOME_0" />
@@ -13003,7 +12953,6 @@
       <VirtualSite atomName1="O" atomName2="CT" atomName3="C" p1="-0.0005235721931185043" p2="-0.029995430854691738" p3="0" siteName="LPY1" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="O" atomName2="CT" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LPY2" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <AllowPatch name="ACE_2" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
       <AllowPatch name="OMEA_0" />
       <AllowPatch name="1AOME_0" />
@@ -13148,7 +13097,6 @@
       <VirtualSite atomName1="O9" atomName2="HO9" atomName3="C9" p1="-0.011970705016398403" p2="0.0005739964140425085" p3="0.032884232536689074" siteName="LP9A" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="O9" atomName2="HO9" atomName3="C9" p1="-0.011970705016398403" p2="0.0005739964140425085" p3="-0.032884232536689074" siteName="LP9B" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <AllowPatch name="ACE_2" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="ETHA">
@@ -14583,7 +14531,6 @@
       <Bond atomName1="C" atomName2="O" />
       <VirtualSite atomName1="O" atomName2="HA" atomName3="C" p1="-0.0005235721931185043" p2="-0.029995430854691738" p3="0" siteName="LPA" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="O" atomName2="HA" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LPB" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="BALD">
@@ -14621,7 +14568,6 @@
       <Bond atomName1="C" atomName2="O" />
       <VirtualSite atomName1="O" atomName2="HA" atomName3="C" p1="-0.0005235721931185043" p2="-0.029995430854691738" p3="0" siteName="LPA" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="O" atomName2="HA" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LPB" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="IBLD">
@@ -14659,7 +14605,6 @@
       <Bond atomName1="C" atomName2="O" />
       <VirtualSite atomName1="O" atomName2="HA" atomName3="C" p1="-0.0005235721931185043" p2="-0.029995430854691738" p3="0" siteName="LPA" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="O" atomName2="HA" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LPB" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="ACO">
@@ -14747,7 +14692,6 @@
       <VirtualSite atomName1="O" atomName2="HA" atomName3="C" p1="-0.0005235721931185043" p2="-0.029995430854691738" p3="0" siteName="LPA" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="O" atomName2="HA" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LPB" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <AllowPatch name="ACE_1" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="ACEM">
@@ -14777,7 +14721,6 @@
       <VirtualSite atomName1="O" atomName2="CL" atomName3="C" p1="-0.0005235721931185043" p2="-0.029995430854691738" p3="0" siteName="LPA" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="O" atomName2="CL" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LPB" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <AllowPatch name="ACE_1" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="NMA">
@@ -14814,7 +14757,6 @@
       <VirtualSite atomName1="O" atomName2="CL" atomName3="C" p1="-0.0005235721931185043" p2="-0.029995430854691738" p3="0" siteName="LPA" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="O" atomName2="CL" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LPB" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <AllowPatch name="ACE_1" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="NEA">
@@ -14858,7 +14800,6 @@
       <VirtualSite atomName1="O" atomName2="CL" atomName3="C" p1="-0.0005235721931185043" p2="-0.029995430854691738" p3="0" siteName="LPA" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="O" atomName2="CL" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LPB" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <AllowPatch name="ACE_1" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="NPA">
@@ -14909,7 +14850,6 @@
       <VirtualSite atomName1="O" atomName2="CL" atomName3="C" p1="-0.0005235721931185043" p2="-0.029995430854691738" p3="0" siteName="LPA" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="O" atomName2="CL" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LPB" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <AllowPatch name="ACE_1" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="DMA">
@@ -14953,7 +14893,6 @@
       <VirtualSite atomName1="O" atomName2="CL" atomName3="C" p1="-0.0005235721931185043" p2="-0.029995430854691738" p3="0" siteName="LPA" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="O" atomName2="CL" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LPB" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <AllowPatch name="ACE_1" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="THF">
@@ -16218,7 +16157,6 @@
       <Bond atomName1="CD" atomName2="HD2" />
       <Bond atomName1="CD" atomName2="N" />
       <Bond atomName1="N" atomName2="HN" />
-      <AllowPatch name="GNTS_0" />
       <AllowPatch name="ACE_1" />
     </Residue>
     <Residue name="MEOH">
@@ -17427,7 +17365,6 @@
       <VirtualSite atomName1="O" atomName2="C1" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LP1B" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="OM" atomName2="C2" atomName3="C" p1="-0.012485829976186883" p2="0.0005706440663482743" p3="0.03269217666591343" siteName="LPMA" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="OM" atomName2="C2" atomName3="C" p1="-0.012485829976186883" p2="0.0005706440663482743" p3="-0.03269217666591343" siteName="LPMB" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="EAS">
@@ -17472,7 +17409,6 @@
       <VirtualSite atomName1="O" atomName2="C1" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LP1B" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="OM" atomName2="C2" atomName3="C" p1="-0.012485829976186883" p2="0.0005706440663482743" p3="0.03269217666591343" siteName="LPMA" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="OM" atomName2="C2" atomName3="C" p1="-0.012485829976186883" p2="0.0005706440663482743" p3="-0.03269217666591343" siteName="LPMB" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="MPRO">
@@ -17517,7 +17453,6 @@
       <VirtualSite atomName1="O" atomName2="C1" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LP1B" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="OM" atomName2="C2" atomName3="C" p1="-0.012485829976186883" p2="0.0005706440663482743" p3="0.03269217666591343" siteName="LPMA" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="OM" atomName2="C2" atomName3="C" p1="-0.012485829976186883" p2="0.0005706440663482743" p3="-0.03269217666591343" siteName="LPMB" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="MBU">
@@ -17569,7 +17504,6 @@
       <VirtualSite atomName1="O" atomName2="C1" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LP1B" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="OM" atomName2="C2" atomName3="C" p1="-0.012485829976186883" p2="0.0005706440663482743" p3="0.03269217666591343" siteName="LPMA" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="OM" atomName2="C2" atomName3="C" p1="-0.012485829976186883" p2="0.0005706440663482743" p3="-0.03269217666591343" siteName="LPMB" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="FETH">
@@ -17890,7 +17824,6 @@
       <Bond atomName1="C" atomName2="H1" />
       <Bond atomName1="C" atomName2="H2" />
       <Bond atomName1="C" atomName2="H3" />
-      <AllowPatch name="CT2S_0" />
       <AllowPatch name="CT3_0" />
     </Residue>
     <Residue name="ETO">
@@ -21560,39 +21493,6 @@
       <RemoveBond atomName1="HN" atomName2="N" />
       <RemoveExternalBond atomName="N" />
     </Patch>
-    <Patch name="GNTS_0">
-      <AddAtom charge="0.34" name="HT1" type="GNTS-HT1" />
-      <AddAtom charge="0.34" name="HT2" type="GNTS-HT2" />
-      <AddAtom charge="0.34" name="HT3" type="GNTS-HT3" />
-      <AddBond atomName1="HT1" atomName2="N" />
-      <AddBond atomName1="HT2" atomName2="N" />
-      <AddBond atomName1="HT3" atomName2="N" />
-      <ChangeAtom charge="2.276158038387988" name="CA" type="GNTS-CA" />
-      <ChangeAtom charge="-2.233158038387988" name="DCA" type="Drude-GNTS-CA" />
-      <ChangeAtom charge="-1.9770909072094385" name="DN" type="Drude-GNTS-N" />
-      <ChangeAtom charge="0.143" name="HA1" type="GNTS-HA1" />
-      <ChangeAtom charge="0.143" name="HA2" type="GNTS-HA2" />
-      <ChangeAtom charge="1.6280909072094385" name="N" type="GNTS-N" />
-      <RemoveAtom name="HN" />
-      <RemoveBond atomName1="HN" atomName2="N" />
-    </Patch>
-    <Patch name="GNTS_1">
-      <AddAtom charge="0.34" name="HT1" type="GNTS-HT1" />
-      <AddAtom charge="0.34" name="HT2" type="GNTS-HT2" />
-      <AddAtom charge="0.34" name="HT3" type="GNTS-HT3" />
-      <AddBond atomName1="HT1" atomName2="N" />
-      <AddBond atomName1="HT2" atomName2="N" />
-      <AddBond atomName1="HT3" atomName2="N" />
-      <ChangeAtom charge="2.276158038387988" name="CA" type="GNTS-CA" />
-      <ChangeAtom charge="-2.233158038387988" name="DCA" type="Drude-GNTS-CA" />
-      <ChangeAtom charge="-1.9770909072094385" name="DN" type="Drude-GNTS-N" />
-      <ChangeAtom charge="0.143" name="HA1" type="GNTS-HA1" />
-      <ChangeAtom charge="0.143" name="HA2" type="GNTS-HA2" />
-      <ChangeAtom charge="1.6280909072094385" name="N" type="GNTS-N" />
-      <RemoveAtom name="HN" />
-      <RemoveBond atomName1="HN" atomName2="N" />
-      <RemoveExternalBond atomName="N" />
-    </Patch>
     <Patch name="PROP_0">
       <AddAtom charge="0.266" name="HT1" type="PROP-HT1" />
       <AddAtom charge="0.266" name="HT2" type="PROP-HT2" />
@@ -21978,57 +21878,6 @@
       <VirtualSite atomName1="OT2" atomName2="HT" atomName3="C" p1="-0.012485829976186883" p2="0.0005706440663482743" p3="0.03269217666591343" siteName="LPT3" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
       <VirtualSite atomName1="OT2" atomName2="HT" atomName3="C" p1="-0.012485829976186883" p2="0.0005706440663482743" p3="-0.03269217666591343" siteName="LPT4" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
     </Patch>
-    <Patch name="CNES_0">
-      <AddAtom charge="-1.6663059805572336" name="DOT1" type="Drude-CNES-OT1" />
-      <AddAtom charge="-1.963334406026505" name="DOT2" type="Drude-CNES-OT2" />
-      <AddAtom charge="0.374" name="HT" type="CNES-HT" />
-      <AddAtom charge="-0.319" name="LPT1" type="CNES-LPT1" />
-      <AddAtom charge="-0.319" name="LPT2" type="CNES-LPT2" />
-      <AddAtom charge="-0.285" name="LPT3" type="CNES-LPT3" />
-      <AddAtom charge="-0.285" name="LPT4" type="CNES-LPT4" />
-      <AddAtom charge="1.6663059805572336" name="OT1" type="CNES-OT1" />
-      <AddAtom charge="1.963334406026505" name="OT2" type="CNES-OT2" />
-      <AddBond atomName1="C" atomName2="OT1" />
-      <AddBond atomName1="C" atomName2="OT2" />
-      <AddBond atomName1="HT" atomName2="OT2" />
-      <ChangeAtom charge="2.7405268573119237" name="C" type="CNES-C" />
-      <ChangeAtom charge="-1.9065268573119238" name="DC" type="Drude-CNES-C" />
-      <RemoveAtom name="DO" />
-      <RemoveAtom name="LPOA" />
-      <RemoveAtom name="LPOB" />
-      <RemoveAtom name="O" />
-      <RemoveBond atomName1="C" atomName2="O" />
-      <RemoveExternalBond atomName="C" />
-      <VirtualSite atomName1="OT1" atomName2="OT2" atomName3="C" p1="-0.0005235721931185043" p2="-0.029995430854691738" p3="0" siteName="LPT1" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-      <VirtualSite atomName1="OT1" atomName2="OT2" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LPT2" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-      <VirtualSite atomName1="OT2" atomName2="HT" atomName3="C" p1="-0.012485829976186883" p2="0.0005706440663482743" p3="0.03269217666591343" siteName="LPT3" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-      <VirtualSite atomName1="OT2" atomName2="HT" atomName3="C" p1="-0.012485829976186883" p2="0.0005706440663482743" p3="-0.03269217666591343" siteName="LPT4" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-    </Patch>
-    <Patch name="CNES_1">
-      <AddAtom charge="-1.6663059805572336" name="DOT1" type="Drude-CNES-OT1" />
-      <AddAtom charge="-1.963334406026505" name="DOT2" type="Drude-CNES-OT2" />
-      <AddAtom charge="0.374" name="HT" type="CNES-HT" />
-      <AddAtom charge="-0.319" name="LPT1" type="CNES-LPT1" />
-      <AddAtom charge="-0.319" name="LPT2" type="CNES-LPT2" />
-      <AddAtom charge="-0.285" name="LPT3" type="CNES-LPT3" />
-      <AddAtom charge="-0.285" name="LPT4" type="CNES-LPT4" />
-      <AddAtom charge="1.6663059805572336" name="OT1" type="CNES-OT1" />
-      <AddAtom charge="1.963334406026505" name="OT2" type="CNES-OT2" />
-      <AddBond atomName1="C" atomName2="OT1" />
-      <AddBond atomName1="C" atomName2="OT2" />
-      <AddBond atomName1="HT" atomName2="OT2" />
-      <ChangeAtom charge="2.7405268573119237" name="C" type="CNES-C" />
-      <ChangeAtom charge="-1.9065268573119238" name="DC" type="Drude-CNES-C" />
-      <RemoveAtom name="DO" />
-      <RemoveAtom name="LPOA" />
-      <RemoveAtom name="LPOB" />
-      <RemoveAtom name="O" />
-      <RemoveBond atomName1="C" atomName2="O" />
-      <VirtualSite atomName1="OT1" atomName2="OT2" atomName3="C" p1="-0.0005235721931185043" p2="-0.029995430854691738" p3="0" siteName="LPT1" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-      <VirtualSite atomName1="OT1" atomName2="OT2" atomName3="C" p1="-0.0005235721931185043" p2="0.029995430854691738" p3="0" siteName="LPT2" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-      <VirtualSite atomName1="OT2" atomName2="HT" atomName3="C" p1="-0.012485829976186883" p2="0.0005706440663482743" p3="0.03269217666591343" siteName="LPT3" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-      <VirtualSite atomName1="OT2" atomName2="HT" atomName3="C" p1="-0.012485829976186883" p2="0.0005706440663482743" p3="-0.03269217666591343" siteName="LPT4" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.0" wx3="1.0" wy1="0" wy2="-1" wy3="1" />
-    </Patch>
     <Patch name="CT1_0">
       <AddAtom charge="2.2962872001035097" name="CT" type="CT1-CT" />
       <AddAtom charge="-2.3262872001035095" name="DCT" type="Drude-CT1-CT" />
@@ -22211,51 +22060,6 @@
       <ChangeAtom charge="1.6675290868987966" name="O" type="CT2G-O" />
       <RemoveExternalBond atomName="C" />
     </Patch>
-    <Patch name="CT2S_0">
-      <AddAtom charge="-2.2739161182852508" name="DNT" type="Drude-CT2S-NT" />
-      <AddAtom charge="0.303" name="HTC1" type="CT2S-HTC1" />
-      <AddAtom charge="0.351" name="HTC2" type="CT2S-HTC2" />
-      <AddAtom charge="-0.411" name="LPOA" type="CT2S-LPOA" />
-      <AddAtom charge="-0.264" name="LPOB" type="CT2S-LPOB" />
-      <AddAtom charge="1.4919161182852507" name="NT" type="CT2S-NT" />
-      <AddBond atomName1="C" atomName2="NT" />
-      <AddBond atomName1="HTC1" atomName2="NT" />
-      <AddBond atomName1="HTC2" atomName2="NT" />
-      <ChangeAtom charge="2.951382122346228" name="C" type="CT2S-C" />
-      <ChangeAtom charge="-2.1833821223462277" name="DC" type="Drude-CT2S-C" />
-      <ChangeAtom charge="-1.6325290868987967" name="DO" type="Drude-CT2S-O" />
-      <ChangeAtom charge="1.6675290868987966" name="O" type="CT2S-O" />
-    </Patch>
-    <Patch name="CT2S_1">
-      <AddAtom charge="-2.2739161182852508" name="DNT" type="Drude-CT2S-NT" />
-      <AddAtom charge="0.303" name="HTC1" type="CT2S-HTC1" />
-      <AddAtom charge="0.351" name="HTC2" type="CT2S-HTC2" />
-      <AddAtom charge="1.4919161182852507" name="NT" type="CT2S-NT" />
-      <AddBond atomName1="C" atomName2="NT" />
-      <AddBond atomName1="HTC1" atomName2="NT" />
-      <AddBond atomName1="HTC2" atomName2="NT" />
-      <ChangeAtom charge="2.951382122346228" name="C" type="CT2S-C" />
-      <ChangeAtom charge="-2.1833821223462277" name="DC" type="Drude-CT2S-C" />
-      <ChangeAtom charge="-1.6325290868987967" name="DO" type="Drude-CT2S-O" />
-      <ChangeAtom charge="-0.411" name="LPOA" type="CT2S-LPOA" />
-      <ChangeAtom charge="-0.264" name="LPOB" type="CT2S-LPOB" />
-      <ChangeAtom charge="1.6675290868987966" name="O" type="CT2S-O" />
-      <RemoveExternalBond atomName="C" />
-    </Patch>
-    <Patch name="CT2S_2">
-      <AddBond atomName1="HTC1" atomName2="NT" />
-      <AddBond atomName1="HTC2" atomName2="NT" />
-      <ChangeAtom charge="2.951382122346228" name="C" type="CT2S-C" />
-      <ChangeAtom charge="-2.1833821223462277" name="DC" type="Drude-CT2S-C" />
-      <ChangeAtom charge="-2.2739161182852508" name="DNT" type="Drude-CT2S-NT" />
-      <ChangeAtom charge="-1.6325290868987967" name="DO" type="Drude-CT2S-O" />
-      <ChangeAtom charge="0.303" name="HTC1" type="CT2S-HTC1" />
-      <ChangeAtom charge="0.351" name="HTC2" type="CT2S-HTC2" />
-      <ChangeAtom charge="-0.411" name="LPOA" type="CT2S-LPOA" />
-      <ChangeAtom charge="-0.264" name="LPOB" type="CT2S-LPOB" />
-      <ChangeAtom charge="1.4919161182852507" name="NT" type="CT2S-NT" />
-      <ChangeAtom charge="1.6675290868987966" name="O" type="CT2S-O" />
-    </Patch>
     <Patch name="CT3_0">
       <AddAtom charge="2.166666003079377" name="CAT" type="CT3-CAT" />
       <AddAtom charge="-2.221666003079377" name="DCAT" type="Drude-CT3-CAT" />
@@ -30342,8 +30146,6 @@
     <Particle charge="-2.233158038387988" polarizability="0.0016560000000000004" thole="0.895" type1="Drude-GNTE-CA" type2="GNTE-CA" />
     <Particle charge="-1.3653205186135353" polarizability="0.0006190000000000002" thole="0.317" type1="Drude-GNTE-C" type2="GNTE-C" />
     <Particle charge="-1.3204701080914898" polarizability="0.0005790000000000001" thole="0.37" type1="Drude-GNTE-O" type2="GNTE-O" />
-    <Particle charge="-1.9770909072094385" polarizability="0.0012980000000000003" thole="0.895" type1="Drude-GNTS-N" type2="GNTS-N" />
-    <Particle charge="-2.233158038387988" polarizability="0.0016560000000000004" thole="0.895" type1="Drude-GNTS-CA" type2="GNTS-CA" />
     <Particle charge="-2.1104417974686633" polarizability="0.0014790000000000005" thole="0.111" type1="Drude-PROP-N" type2="PROP-N" />
     <Particle charge="-2.179931223836688" polarizability="0.0015780000000000004" thole="1.429" type1="Drude-PROP-CD" type2="PROP-CD" />
     <Particle charge="-2.179931223836688" polarizability="0.0015780000000000004" thole="1.429" type1="Drude-PROP-CA" type2="PROP-CA" />
@@ -30390,9 +30192,6 @@
     <Particle charge="-1.9065268573119238" polarizability="0.0012070000000000004" thole="0.708" type1="Drude-CNEG-C" type2="CNEG-C" />
     <Particle charge="-1.6663059805572336" polarizability="0.0009220000000000003" thole="1.539" type1="Drude-CNEG-OT1" type2="CNEG-OT1" />
     <Particle charge="-1.963334406026505" polarizability="0.0012800000000000003" thole="1.124" type1="Drude-CNEG-OT2" type2="CNEG-OT2" />
-    <Particle charge="-1.9065268573119238" polarizability="0.0012070000000000004" thole="0.708" type1="Drude-CNES-C" type2="CNES-C" />
-    <Particle charge="-1.6663059805572336" polarizability="0.0009220000000000003" thole="1.539" type1="Drude-CNES-OT1" type2="CNES-OT1" />
-    <Particle charge="-1.963334406026505" polarizability="0.0012800000000000003" thole="1.124" type1="Drude-CNES-OT2" type2="CNES-OT2" />
     <Particle charge="-2.4183207668819215" polarizability="0.0019420000000000004" thole="0.25" type1="Drude-CT1-N" type2="CT1-N" />
     <Particle charge="-1.700297471742985" polarizability="0.0009600000000000002" thole="1.078" type1="Drude-CT1-CA" type2="CT1-CA" />
     <Particle charge="-2.031185446309965" polarizability="0.0013700000000000003" thole="1.747" type1="Drude-CT1-C" type2="CT1-C" />
@@ -30415,9 +30214,6 @@
     <Particle charge="-2.1833821223462277" polarizability="0.0015830000000000004" thole="1.095" type1="Drude-CT2G-C" type2="CT2G-C" />
     <Particle charge="-1.6325290868987967" polarizability="0.0008850000000000003" thole="1.227" type1="Drude-CT2G-O" type2="CT2G-O" />
     <Particle charge="-2.2739161182852508" polarizability="0.0017170000000000004" thole="1.132" type1="Drude-CT2G-NT" type2="CT2G-NT" />
-    <Particle charge="-2.1833821223462277" polarizability="0.0015830000000000004" thole="1.095" type1="Drude-CT2S-C" type2="CT2S-C" />
-    <Particle charge="-1.6325290868987967" polarizability="0.0008850000000000003" thole="1.227" type1="Drude-CT2S-O" type2="CT2S-O" />
-    <Particle charge="-2.2739161182852508" polarizability="0.0017170000000000004" thole="1.132" type1="Drude-CT2S-NT" type2="CT2S-NT" />
     <Particle charge="-2.4183207668819215" polarizability="0.0019420000000000004" thole="0.25" type1="Drude-CT3-NT" type2="CT3-NT" />
     <Particle charge="-2.221666003079377" polarizability="0.0016390000000000005" thole="2.122" type1="Drude-CT3-CAT" type2="CT3-CAT" />
     <Particle charge="-2.5231425294508214" polarizability="0.0021140000000000004" thole="0.75" type1="Drude-ASPP-CB" type2="ASPP-CB" />
@@ -30447,6 +30243,8 @@
     <Particle charge="-1.3204701080914898" polarizability="0.0005790000000000001" thole="0.37" type1="Drude-DNTER-O" type2="DNTER-O" />
     <Particle charge="-1.9770909072094385" polarizability="0.0012980000000000003" thole="0.895" type1="Drude-DNTES-N" type2="DNTES-N" />
     <Particle charge="-2.233158038387988" polarizability="0.0016560000000000004" thole="0.895" type1="Drude-DNTES-CA" type2="DNTES-CA" />
+    <Particle charge="-1.9770909072094385" polarizability="0.0012980000000000003" thole="0.895" type1="Drude-DGNTS-N" type2="DGNTS-N" />
+    <Particle charge="-2.233158038387988" polarizability="0.0016560000000000004" thole="0.895" type1="Drude-DGNTS-CA" type2="DGNTS-CA" />
     <Particle charge="-2.1104417974686633" polarizability="0.0014790000000000005" thole="0.111" type1="Drude-DPROP-N" type2="DPROP-N" />
     <Particle charge="-2.179931223836688" polarizability="0.0015780000000000004" thole="1.429" type1="Drude-DPROP-CD" type2="DPROP-CD" />
     <Particle charge="-2.179931223836688" polarizability="0.0015780000000000004" thole="1.429" type1="Drude-DPROP-CA" type2="DPROP-CA" />
@@ -30479,6 +30277,9 @@
     <Particle charge="-1.9065268573119238" polarizability="0.0012070000000000004" thole="0.708" type1="Drude-DCNEU-C" type2="DCNEU-C" />
     <Particle charge="-1.6663059805572336" polarizability="0.0009220000000000003" thole="1.539" type1="Drude-DCNEU-OT1" type2="DCNEU-OT1" />
     <Particle charge="-1.963334406026505" polarizability="0.0012800000000000003" thole="1.124" type1="Drude-DCNEU-OT2" type2="DCNEU-OT2" />
+    <Particle charge="-1.9065268573119238" polarizability="0.0012070000000000004" thole="0.708" type1="Drude-DCNES-C" type2="DCNES-C" />
+    <Particle charge="-1.6663059805572336" polarizability="0.0009220000000000003" thole="1.539" type1="Drude-DCNES-OT1" type2="DCNES-OT1" />
+    <Particle charge="-1.963334406026505" polarizability="0.0012800000000000003" thole="1.124" type1="Drude-DCNES-OT2" type2="DCNES-OT2" />
     <Particle charge="-2.4183207668819215" polarizability="0.0019420000000000004" thole="0.25" type1="Drude-DCT1-N" type2="DCT1-N" />
     <Particle charge="-1.700297471742985" polarizability="0.0009600000000000002" thole="1.078" type1="Drude-DCT1-CA" type2="DCT1-CA" />
     <Particle charge="-2.031185446309965" polarizability="0.0013700000000000003" thole="1.747" type1="Drude-DCT1-C" type2="DCT1-C" />
@@ -30490,6 +30291,9 @@
     <Particle charge="-2.1833821223462277" polarizability="0.0015830000000000004" thole="1.095" type1="Drude-DCT2-C" type2="DCT2-C" />
     <Particle charge="-1.6325290868987967" polarizability="0.0008850000000000003" thole="1.227" type1="Drude-DCT2-O" type2="DCT2-O" />
     <Particle charge="-2.2739161182852508" polarizability="0.0017170000000000004" thole="1.132" type1="Drude-DCT2-NT" type2="DCT2-NT" />
+    <Particle charge="-2.1833821223462277" polarizability="0.0015830000000000004" thole="1.095" type1="Drude-DCT2S-C" type2="DCT2S-C" />
+    <Particle charge="-1.6325290868987967" polarizability="0.0008850000000000003" thole="1.227" type1="Drude-DCT2S-O" type2="DCT2S-O" />
+    <Particle charge="-2.2739161182852508" polarizability="0.0017170000000000004" thole="1.132" type1="Drude-DCT2S-NT" type2="DCT2S-NT" />
     <Particle charge="-1.233204161452102" polarizability="0.0005050000000000001" thole="0.907" type1="Drude-OMEA-O5" type2="OMEA-O5" />
     <Particle charge="-1.7353588402977551" polarizability="0.0010000000000000002" thole="0.487" type1="Drude-OMEA-C1" type2="OMEA-C1" />
     <Particle charge="-1.230759750403621" polarizability="0.0005030000000000001" thole="0.443" type1="Drude-OMEA-O1" type2="OMEA-O1" />
@@ -30510,15 +30314,556 @@
 import math
 import openmm
 
-residue_impropers = {'ALAD': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'C'), (0, 'CAT'), (0, 'HNT'))), 'ALA': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))), 'ARG': (((0, 'CZ'), (0, 'NH1'), (0, 'NH2'), (0, 'NE')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))), 'ASN': (((0, 'CG'), (0, 'CB'), (0, 'ND2'), (0, 'OD1')), ((0, 'ND2'), (0, 'HD21'), (0, 'HD22'), (0, 'CG')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))), 'ASP': (((0, 'OD1'), (0, 'CB'), (0, 'OD2'), (0, 'CG')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))), 'CYS': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))), 'GLN': (((0, 'CD'), (0, 'CG'), (0, 'NE2'), (0, 'OE1')), ((0, 'NE2'), (0, 'HE21'), (0, 'HE22'), (0, 'CD')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))), 'GLU': (((0, 'OE1'), (0, 'CG'), (0, 'OE2'), (0, 'CD')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))), 'GLY': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))), 'HSD': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, 'HD1')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))), 'HSE': (((0, 'NE2'), (0, 'CD2'), (0, 'CE1'), (0, 'HE2')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))), 'HSP': (((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, 'HD1')), ((0, 'NE2'), (0, 'CE1'), (0, 'CD2'), (0, 'HE2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'CD2'), (0, 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-patch_impropers = {'ACE': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'HN'))), 'ACP': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'CD'))), 'CTER': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),), 'CTEG': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),), 'CTEP': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),), 'CNEU': (((0, 'OT1'), (0, 'CA'), (0, 'OT2'), (0, 'C')),), 'CNEG': (((0, 'OT1'), (0, 'CA'), (0, 'OT2'), (0, 'C')),), 'CNES': (((0, 'OT1'), (0, 'CA'), (0, 'OT2'), (0, 'C')),), 'CT1': (((0, 'C'), (0, 'OT2'), (0, 'CA'), (0, 'OT1')),), 'CT1G': (((0, 'C'), (0, 'OT2'), (0, 'CA'), (0, 'OT1')),), 'CT2': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'HTC1'), (0, 'HTC2'), (0, 'C'))), 'CT2G': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'HTC1'), (0, 'HTC2'), (0, 'C'))), 'CT2S': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'HTC1'), (0, 'HTC2'), (0, 'C'))), 'CT3': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'C'), (0, 'CAT'), (0, 'HNT'))), 'LINK': (((0, '3N'), (0, '2C'), (0, '3CA'), (0, '3HN')), ((0, '2C'), (0, '2CA'), (0, '3N'), (0, '2O'))), 'HS2': (((0, 'NE2'), (0, 'CD2'), (0, 'CE1'), (0, 'HE2')),), 'KAC': (((0, 'NZ'), (0, 'CH'), (0, 'CE'), (0, 'HZ')), ((0, 'CH'), (0, 'CH3'), (0, 'NZ'), (0, 'OH'))), 'DACE': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'HN'))), 'DACP': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'CD'))), 'DCTER': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),), 'DCTEG': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),), 'DCTEP': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),), 'DCTES': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),), 'DCNEU': (((0, 'OT1'), (0, 'CA'), (0, 'OT2'), (0, 'C')),), 'DCNEG': (((0, 'OT1'), (0, 'CA'), (0, 'OT2'), (0, 'C')),), 'DCNES': (((0, 'OT1'), (0, 'CA'), (0, 'OT2'), (0, 'C')),), 'DCT1': (((0, 'C'), (0, 'OT2'), (0, 'CA'), (0, 'OT1')),), 'DCT1G': (((0, 'C'), (0, 'OT2'), (0, 'CA'), (0, 'OT1')),), 'DCT2': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'HTC1'), (0, 'HTC2'), (0, 'C'))), 'DCT2G': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'HTC1'), (0, 'HTC2'), (0, 'C'))), 'DCT2S': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'HTC1'), (0, 'HTC2'), (0, 'C'))), 'DCT3': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'C'), (0, 'CAT'), (0, 'HNT')))}
-delete_impropers = {}
+residue_impropers = {
+    'ALAD': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'C'), (0, 'CAT'), (0, 'HNT'))),
+    'ALA': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'ARG': (((0, 'CZ'), (0, 'NH1'), (0, 'NH2'), (0, 'NE')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'ASN': (((0, 'CG'), (0, 'CB'), (0, 'ND2'), (0, 'OD1')), ((0, 'ND2'), (0, 'HD21'), (0, 'HD22'), (0, 'CG')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'ASP': (((0, 'OD1'), (0, 'CB'), (0, 'OD2'), (0, 'CG')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'CYS': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'GLN': (((0, 'CD'), (0, 'CG'), (0, 'NE2'), (0, 'OE1')), ((0, 'NE2'), (0, 'HE21'), (0, 'HE22'), (0, 'CD')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'GLU': (((0, 'OE1'), (0, 'CG'), (0, 'OE2'), (0, 'CD')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'GLY': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'HSD': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, 'HD1')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'HSE': (((0, 'NE2'), (0, 'CD2'), (0, 'CE1'), (0, 'HE2')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'HSP': (((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, 'HD1')), ((0, 'NE2'), (0, 'CE1'), (0, 'CD2'), (0, 'HE2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'ILE': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'LEU': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'LYS': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'MET': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'PHE': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'PRO': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'CD'))),
+    'SER': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'THR': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'TRP': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'TYR': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'VAL': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'ALDD': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'HN')), ((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'C'), (0, 'CAT'), (0, 'HNT'))),
+    'DALA': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DARG': (((0, 'CZ'), (0, 'NH1'), (0, 'NH2'), (0, 'NE')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DASN': (((0, 'CG'), (0, 'CB'), (0, 'ND2'), (0, 'OD1')), ((0, 'ND2'), (0, 'HD21'), (0, 'HD22'), (0, 'CG')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DASP': (((0, 'OD1'), (0, 'CB'), (0, 'OD2'), (0, 'CG')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DCYS': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DGLN': (((0, 'CD'), (0, 'CG'), (0, 'NE2'), (0, 'OE1')), ((0, 'NE2'), (0, 'HE21'), (0, 'HE22'), (0, 'CD')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DGLU': (((0, 'OE1'), (0, 'CG'), (0, 'OE2'), (0, 'CD')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DGLY': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DHSD': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, 'HD1')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DHSE': (((0, 'NE2'), (0, 'CD2'), (0, 'CE1'), (0, 'HE2')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DHSP': (((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, 'HD1')), ((0, 'NE2'), (0, 'CE1'), (0, 'CD2'), (0, 'HE2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DILE': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DLEU': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DLYS': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DMET': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DPHE': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DPRO': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'CD'))),
+    'DSER': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DTHR': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DTRP': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DTYR': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'DVAL': (((0, 'C'), (0, 'CA'), (1, 'N'), (0, 'O')), ((0, 'N'), (-1, 'C'), (0, 'CA'), (0, 'HN'))),
+    'ALLO': (((0, 'C1'), (0, 'H1'), (0, 'C2'), (0, 'O1')),),
+    'PSIC': (((0, 'C2'), (0, 'C1'), (0, 'C3'), (0, 'O2')),),
+    'AGALA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'BGALA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'AGLCA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'BGLCA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'AIDOA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'BIDOA': (((0, 'C6'), (0, 'C5'), (0, 'O62'), (0, 'O61')),),
+    'AGLCNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BGLCNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'AGALNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BGALNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'AMANNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BMANNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'ARHMNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'BRHMNA': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C2'), (0, 'HN'))),
+    'ANE5AC': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C5'), (0, 'HN')), ((0, 'C1'), (0, 'C2'), (0, 'O12'), (0, 'O11'))),
+    'BNE5AC': (((0, 'C'), (0, 'CT'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'C5'), (0, 'HN')), ((0, 'C1'), (0, 'C2'), (0, 'O12'), (0, 'O11'))),
+    '2BTE': (((0, 'C2'), (0, 'C3'), (0, 'C1'), (0, 'H2')), ((0, 'C3'), (0, 'C2'), (0, 'C4'), (0, 'H3'))),
+    '2BTD': (((0, 'C2'), (0, 'C3'), (0, 'C1'), (0, 'H2')), ((0, 'C3'), (0, 'C2'), (0, 'C4'), (0, 'H3'))),
+    '2PTE': (((0, 'C3'), (0, 'C2'), (0, 'C4'), (0, 'H3')), ((0, 'C2'), (0, 'C3'), (0, 'C1'), (0, 'H2'))),
+    '2PTD': (((0, 'C3'), (0, 'C2'), (0, 'C4'), (0, 'H3')), ((0, 'C2'), (0, 'C3'), (0, 'C1'), (0, 'H2'))),
+    '2HEX': (((0, 'C2'), (0, 'C3'), (0, 'C1'), (0, 'H2')), ((0, 'C3'), (0, 'C2'), (0, 'C4'), (0, 'H3'))),
+    '2HED': (((0, 'C2'), (0, 'C3'), (0, 'C1'), (0, 'H2')), ((0, 'C3'), (0, 'C2'), (0, 'C4'), (0, 'H3'))),
+    '3HEX': (((0, 'C3'), (0, 'C4'), (0, 'C2'), (0, 'H3')), ((0, 'C4'), (0, 'C3'), (0, 'C5'), (0, 'H4'))),
+    '3HED': (((0, 'C3'), (0, 'C4'), (0, 'C2'), (0, 'H3')), ((0, 'C4'), (0, 'C3'), (0, 'C5'), (0, 'H4'))),
+    '5DEC': (((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'H5')), ((0, 'C6'), (0, 'C5'), (0, 'C7'), (0, 'H6'))),
+    '5DED': (((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'H5')), ((0, 'C6'), (0, 'C5'), (0, 'C7'), (0, 'H6'))),
+    'AALD': (((0, 'C'), (0, 'HA'), (0, 'CB'), (0, 'O')),),
+    'PALD': (((0, 'C'), (0, 'HA'), (0, 'CB'), (0, 'O')),),
+    'BALD': (((0, 'C'), (0, 'HA'), (0, 'CB'), (0, 'O')),),
+    'IBLD': (((0, 'C'), (0, 'HA'), (0, 'CB'), (0, 'O')),),
+    'ACO': (((0, 'C1'), (0, 'C2'), (0, 'C3'), (0, 'O1')),),
+    'BTON': (((0, 'C1'), (0, 'C2'), (0, 'C3'), (0, 'O1')),),
+    'FORM': (((0, 'C'), (0, 'N'), (0, 'O'), (0, 'HA')),),
+    'ACEM': (((0, 'C'), (0, 'CL'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'HC'), (0, 'HT'), (0, 'C'))),
+    'NMA': (((0, 'C'), (0, 'CL'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'CC'), (0, 'H'))),
+    'NEA': (((0, 'C'), (0, 'CL'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'CC'), (0, 'H'))),
+    'NPA': (((0, 'C'), (0, 'CL'), (0, 'N'), (0, 'O')), ((0, 'N'), (0, 'C'), (0, 'CC'), (0, 'H'))),
+    'DMA': (((0, 'C'), (0, 'CL'), (0, 'N'), (0, 'O')),),
+    'IMID': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, 'HD1')), ((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, 'HD1')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CD2'), (0, 'NE2'), (0, 'CG'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'CE1'), (0, 'NE2'), (0, 'ND1'), (0, 'HE1')), ((0, 'CG'), (0, 'CD2'), (0, 'ND1'), (0, 'HG')), ((0, 'CG'), (0, 'ND1'), (0, 'CD2'), (0, 'HG'))),
+    '4MIM': (((0, 'ND1'), (0, 'CG'), (0, 'CE1'), (0, 'HD1')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1'))),
+    '4MIE': (((0, 'NE2'), (0, 'CD2'), (0, 'CE1'), (0, 'HE2')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1'))),
+    'INDO': (((0, 'HZ2'), (0, 'CH2'), (0, 'CE2'), (0, 'CZ2')), ((0, 'HZ2'), (0, 'CE2'), (0, 'CH2'), (0, 'CZ2')), ((0, 'HE3'), (0, 'CD2'), (0, 'CZ3'), (0, 'CE3')), ((0, 'HE3'), (0, 'CZ3'), (0, 'CD2'), (0, 'CE3')), ((0, 'HG'), (0, 'CD2'), (0, 'CD1'), (0, 'CG')), ((0, 'HG'), (0, 'CD1'), (0, 'CD2'), (0, 'CG')), ((0, 'HD1'), (0, 'CG'), (0, 'NE1'), (0, 'CD1')), ((0, 'HD1'), (0, 'NE1'), (0, 'CG'), (0, 'CD1')), ((0, 'HE1'), (0, 'CE2'), (0, 'CD1'), (0, 'NE1')), ((0, 'HE1'), (0, 'CD1'), (0, 'CE2'), (0, 'NE1'))),
+    'PUR0': (((0, 'N9'), (0, 'C4'), (0, 'C8'), (0, 'H9')), ((0, 'N9'), (0, 'C8'), (0, 'C4'), (0, 'H9')), ((0, 'C8'), (0, 'N9'), (0, 'N7'), (0, 'H8')), ((0, 'C8'), (0, 'N7'), (0, 'N9'), (0, 'H8')), ((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'N7')), ((0, 'C5'), (0, 'C6'), (0, 'C4'), (0, 'N7')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N9')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'N9'))),
+    'PUR1': (((0, 'N9'), (0, 'C5'), (0, 'C8'), (0, 'H9')), ((0, 'N9'), (0, 'C8'), (0, 'C5'), (0, 'H9')), ((0, 'C8'), (0, 'N9'), (0, 'N7'), (0, 'H8')), ((0, 'C8'), (0, 'N7'), (0, 'N9'), (0, 'H8')), ((0, 'C5'), (0, 'C4'), (0, 'C6'), (0, 'N9')), ((0, 'C5'), (0, 'C6'), (0, 'C4'), (0, 'N9')), ((0, 'C4'), (0, 'C5'), (0, 'N3'), (0, 'N7')), ((0, 'C4'), (0, 'N3'), (0, 'C5'), (0, 'N7'))),
+    'MIND': (((0, 'HZ2'), (0, 'CH2'), (0, 'CE2'), (0, 'CZ2')), ((0, 'HZ2'), (0, 'CE2'), (0, 'CH2'), (0, 'CZ2')), ((0, 'HE3'), (0, 'CD2'), (0, 'CZ3'), (0, 'CE3')), ((0, 'HE3'), (0, 'CZ3'), (0, 'CD2'), (0, 'CE3')), ((0, 'HD1'), (0, 'CG'), (0, 'NE1'), (0, 'CD1')), ((0, 'HD1'), (0, 'NE1'), (0, 'CG'), (0, 'CD1')), ((0, 'HE1'), (0, 'CE2'), (0, 'CD1'), (0, 'NE1')), ((0, 'HE1'), (0, 'CD1'), (0, 'CE2'), (0, 'NE1'))),
+    'ACET': (((0, 'O1'), (0, 'C1'), (0, 'O2'), (0, 'C2')),),
+    'GUAN': (((0, 'C'), (0, 'N2'), (0, 'N1'), (0, 'N3')),),
+    'MGUAN': (((0, 'C'), (0, 'N2'), (0, 'N1'), (0, 'N3')),),
+    'BGUAN': (((0, 'CZ'), (0, 'NH1'), (0, 'NH2'), (0, 'NE')),),
+    'IMIM': (((0, 'ND1'), (0, 'CE1'), (0, 'CG'), (0, 'HD1')), ((0, 'NE2'), (0, 'CE1'), (0, 'CD2'), (0, 'HE2')), ((0, 'CE1'), (0, 'ND1'), (0, 'NE2'), (0, 'HE1')), ((0, 'CG'), (0, 'CD2'), (0, 'ND1'), (0, 'HG')), ((0, 'CD2'), (0, 'CG'), (0, 'NE2'), (0, 'HD2'))),
+    'ACEH': (((0, 'O2'), (0, 'C1'), (0, 'O1'), (0, 'C2')),),
+    'MAS': (((0, 'O'), (0, 'C1'), (0, 'OM'), (0, 'C')),),
+    'EAS': (((0, 'O'), (0, 'C1'), (0, 'OM'), (0, 'C')),),
+    'MPRO': (((0, 'O'), (0, 'C1'), (0, 'OM'), (0, 'C')),),
+    'MBU': (((0, 'O'), (0, 'C1'), (0, 'OM'), (0, 'C')),),
+    'GLYC': (((0, 'O6'), (0, 'C7'), (0, 'O4'), (0, 'C5')), ((0, 'O10'), (0, 'C11'), (0, 'O8'), (0, 'C9'))),
+    'GLYP': (((0, 'O6'), (0, 'C7'), (0, 'O4'), (0, 'C5')), ((0, 'O10'), (0, 'C11'), (0, 'O8'), (0, 'C9'))),
+    'PRPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DMPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DPPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DSPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DOPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C29'), (0, 'C210'), (0, 'C28'), (0, 'H9R')), ((0, 'C210'), (0, 'C29'), (0, 'C211'), (0, 'H10R')), ((0, 'C39'), (0, 'C310'), (0, 'C38'), (0, 'H9X')), ((0, 'C310'), (0, 'C39'), (0, 'C311'), (0, 'H10X'))),
+    'DLPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'DPPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+    'POPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C29'), (0, 'C210'), (0, 'C28'), (0, 'H91')), ((0, 'C210'), (0, 'C29'), (0, 'C211'), (0, 'H101'))),
+    'DOPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C29'), (0, 'C210'), (0, 'C28'), (0, 'H9R')), ((0, 'C210'), (0, 'C29'), (0, 'C211'), (0, 'H10R')), ((0, 'C39'), (0, 'C310'), (0, 'C38'), (0, 'H9X')), ((0, 'C310'), (0, 'C39'), (0, 'C311'), (0, 'H10X'))),
+    'POPE': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32')), ((0, 'C29'), (0, 'C210'), (0, 'C28'), (0, 'H91')), ((0, 'C210'), (0, 'C29'), (0, 'C211'), (0, 'H101'))),
+    'DLPC': (((0, 'C21'), (0, 'O21'), (0, 'C22'), (0, 'O22')), ((0, 'C31'), (0, 'O31'), (0, 'C32'), (0, 'O32'))),
+}
+patch_impropers = {
+    'ACE': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'HN'))),
+    'ACP': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'CD'))),
+    'CTER': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),),
+    'CTEG': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),),
+    'CTEP': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),),
+    'CNEU': (((0, 'OT1'), (0, 'CA'), (0, 'OT2'), (0, 'C')),),
+    'CNEG': (((0, 'OT1'), (0, 'CA'), (0, 'OT2'), (0, 'C')),),
+    'CT1': (((0, 'C'), (0, 'OT2'), (0, 'CA'), (0, 'OT1')),),
+    'CT1G': (((0, 'C'), (0, 'OT2'), (0, 'CA'), (0, 'OT1')),),
+    'CT2': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'HTC1'), (0, 'HTC2'), (0, 'C'))),
+    'CT2G': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'HTC1'), (0, 'HTC2'), (0, 'C'))),
+    'CT3': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'C'), (0, 'CAT'), (0, 'HNT'))),
+    'LINK': (((0, '3N'), (0, '2C'), (0, '3CA'), (0, '3HN')), ((0, '2C'), (0, '2CA'), (0, '3N'), (0, '2O'))),
+    'HS2': (((0, 'NE2'), (0, 'CD2'), (0, 'CE1'), (0, 'HE2')),),
+    'KAC': (((0, 'NZ'), (0, 'CH'), (0, 'CE'), (0, 'HZ')), ((0, 'CH'), (0, 'CH3'), (0, 'NZ'), (0, 'OH'))),
+    'DACE': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'HN'))),
+    'DACP': (((0, 'CY'), (0, 'CAY'), (0, 'N'), (0, 'OY')), ((0, 'N'), (0, 'CY'), (0, 'CA'), (0, 'CD'))),
+    'DCTER': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),),
+    'DCTEG': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),),
+    'DCTEP': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),),
+    'DCTES': (((0, 'C'), (0, 'OT1'), (0, 'OT2'), (0, 'CA')),),
+    'DCNEU': (((0, 'OT1'), (0, 'CA'), (0, 'OT2'), (0, 'C')),),
+    'DCNEG': (((0, 'OT1'), (0, 'CA'), (0, 'OT2'), (0, 'C')),),
+    'DCNES': (((0, 'OT1'), (0, 'CA'), (0, 'OT2'), (0, 'C')),),
+    'DCT1': (((0, 'C'), (0, 'OT2'), (0, 'CA'), (0, 'OT1')),),
+    'DCT1G': (((0, 'C'), (0, 'OT2'), (0, 'CA'), (0, 'OT1')),),
+    'DCT2': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'HTC1'), (0, 'HTC2'), (0, 'C'))),
+    'DCT2G': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'HTC1'), (0, 'HTC2'), (0, 'C'))),
+    'DCT2S': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'HTC1'), (0, 'HTC2'), (0, 'C'))),
+    'DCT3': (((0, 'C'), (0, 'CA'), (0, 'NT'), (0, 'O')), ((0, 'NT'), (0, 'C'), (0, 'CAT'), (0, 'HNT'))),
+}
+delete_impropers = {
+}
 
-residue_order = {'ALAD': 0, 'ALA': 1, 'ARG': 2, 'ASN': 3, 'ASP': 4, 'CYS': 5, 'GLN': 6, 'GLU': 7, 'GLY': 8, 'HSD': 9, 'HSE': 10, 'HSP': 11, 'ILE': 12, 'LEU': 13, 'LYS': 14, 'MET': 15, 'PHE': 16, 'PRO': 17, 'SER': 18, 'THR': 19, 'TRP': 20, 'TYR': 21, 'VAL': 22, 'ALDD': 23, 'DALA': 24, 'DARG': 25, 'DASN': 26, 'DASP': 27, 'DCYS': 28, 'DGLN': 29, 'DGLU': 30, 'DGLY': 31, 'DHSD': 32, 'DHSE': 33, 'DHSP': 34, 'DILE': 35, 'DLEU': 36, 'DLYS': 37, 'DMET': 38, 'DPHE': 39, 'DPRO': 40, 'DSER': 41, 'DTHR': 42, 'DTRP': 43, 'DTYR': 44, 'DVAL': 45, 'ALLO': 46, 'PSIC': 47, 'AGALA': 48, 'BGALA': 49, 'AGLCA': 50, 'BGLCA': 51, 'AIDOA': 52, 'BIDOA': 53, 'AGLCNA': 54, 'BGLCNA': 55, 'AGALNA': 56, 'BGALNA': 57, 'AMANNA': 58, 'BMANNA': 59, 'ARHMNA': 60, 'BRHMNA': 61, 'ANE5AC': 62, 'BNE5AC': 63, '2BTE': 64, '2BTD': 65, '2PTE': 66, '2PTD': 67, '2HEX': 68, '2HED': 69, '3HEX': 70, '3HED': 71, '5DEC': 72, '5DED': 73, 'AALD': 74, 'PALD': 75, 'BALD': 76, 'IBLD': 77, 'ACO': 78, 'BTON': 79, 'FORM': 80, 'ACEM': 81, 'NMA': 82, 'NEA': 83, 'NPA': 84, 'DMA': 85, 'IMID': 86, '4MIM': 87, '4MIE': 88, 'INDO': 89, 'PUR0': 90, 'PUR1': 91, 'MIND': 92, 'ACET': 93, 'GUAN': 94, 'MGUAN': 95, 'BGUAN': 96, 'IMIM': 97, 'ACEH': 98, 'MAS': 99, 'EAS': 100, 'MPRO': 101, 'MBU': 102, 'GLYC': 103, 'GLYP': 104, 'PRPC': 105, 'DMPC': 106, 'DPPC': 107, 'DSPC': 108, 'DOPC': 109, 'DLPE': 110, 'DPPE': 111, 'POPC': 112, 'DOPE': 113, 'POPE': 114, 'DLPC': 115}
-patch_order = {'ACE': 0, 'ACP': 1, 'CTER': 2, 'CTEG': 3, 'CTEP': 4, 'CNEU': 5, 'CNEG': 6, 'CNES': 7, 'CT1': 8, 'CT1G': 9, 'CT2': 10, 'CT2G': 11, 'CT2S': 12, 'CT3': 13, 'LINK': 14, 'HS2': 15, 'KAC': 16, 'DACE': 17, 'DACP': 18, 'DCTER': 19, 'DCTEG': 20, 'DCTEP': 21, 'DCTES': 22, 'DCNEU': 23, 'DCNEG': 24, 'DCNES': 25, 'DCT1': 26, 'DCT1G': 27, 'DCT2': 28, 'DCT2G': 29, 'DCT2S': 30, 'DCT3': 31}
+residue_order = {
+    'ALAD': 0,
+    'ALA': 1,
+    'ARG': 2,
+    'ASN': 3,
+    'ASP': 4,
+    'CYS': 5,
+    'GLN': 6,
+    'GLU': 7,
+    'GLY': 8,
+    'HSD': 9,
+    'HSE': 10,
+    'HSP': 11,
+    'ILE': 12,
+    'LEU': 13,
+    'LYS': 14,
+    'MET': 15,
+    'PHE': 16,
+    'PRO': 17,
+    'SER': 18,
+    'THR': 19,
+    'TRP': 20,
+    'TYR': 21,
+    'VAL': 22,
+    'ALDD': 23,
+    'DALA': 24,
+    'DARG': 25,
+    'DASN': 26,
+    'DASP': 27,
+    'DCYS': 28,
+    'DGLN': 29,
+    'DGLU': 30,
+    'DGLY': 31,
+    'DHSD': 32,
+    'DHSE': 33,
+    'DHSP': 34,
+    'DILE': 35,
+    'DLEU': 36,
+    'DLYS': 37,
+    'DMET': 38,
+    'DPHE': 39,
+    'DPRO': 40,
+    'DSER': 41,
+    'DTHR': 42,
+    'DTRP': 43,
+    'DTYR': 44,
+    'DVAL': 45,
+    'ALLO': 46,
+    'PSIC': 47,
+    'AGALA': 48,
+    'BGALA': 49,
+    'AGLCA': 50,
+    'BGLCA': 51,
+    'AIDOA': 52,
+    'BIDOA': 53,
+    'AGLCNA': 54,
+    'BGLCNA': 55,
+    'AGALNA': 56,
+    'BGALNA': 57,
+    'AMANNA': 58,
+    'BMANNA': 59,
+    'ARHMNA': 60,
+    'BRHMNA': 61,
+    'ANE5AC': 62,
+    'BNE5AC': 63,
+    '2BTE': 64,
+    '2BTD': 65,
+    '2PTE': 66,
+    '2PTD': 67,
+    '2HEX': 68,
+    '2HED': 69,
+    '3HEX': 70,
+    '3HED': 71,
+    '5DEC': 72,
+    '5DED': 73,
+    'AALD': 74,
+    'PALD': 75,
+    'BALD': 76,
+    'IBLD': 77,
+    'ACO': 78,
+    'BTON': 79,
+    'FORM': 80,
+    'ACEM': 81,
+    'NMA': 82,
+    'NEA': 83,
+    'NPA': 84,
+    'DMA': 85,
+    'IMID': 86,
+    '4MIM': 87,
+    '4MIE': 88,
+    'INDO': 89,
+    'PUR0': 90,
+    'PUR1': 91,
+    'MIND': 92,
+    'ACET': 93,
+    'GUAN': 94,
+    'MGUAN': 95,
+    'BGUAN': 96,
+    'IMIM': 97,
+    'ACEH': 98,
+    'MAS': 99,
+    'EAS': 100,
+    'MPRO': 101,
+    'MBU': 102,
+    'GLYC': 103,
+    'GLYP': 104,
+    'PRPC': 105,
+    'DMPC': 106,
+    'DPPC': 107,
+    'DSPC': 108,
+    'DOPC': 109,
+    'DLPE': 110,
+    'DPPE': 111,
+    'POPC': 112,
+    'DOPE': 113,
+    'POPE': 114,
+    'DLPC': 115,
+}
+patch_order = {
+    'ACE': 0,
+    'ACP': 1,
+    'CTER': 2,
+    'CTEG': 3,
+    'CTEP': 4,
+    'CNEU': 5,
+    'CNEG': 6,
+    'CT1': 7,
+    'CT1G': 8,
+    'CT2': 9,
+    'CT2G': 10,
+    'CT3': 11,
+    'LINK': 12,
+    'HS2': 13,
+    'KAC': 14,
+    'DACE': 15,
+    'DACP': 16,
+    'DCTER': 17,
+    'DCTEG': 18,
+    'DCTEP': 19,
+    'DCTES': 20,
+    'DCNEU': 21,
+    'DCNEG': 22,
+    'DCNES': 23,
+    'DCT1': 24,
+    'DCT1G': 25,
+    'DCT2': 26,
+    'DCT2G': 27,
+    'DCT2S': 28,
+    'DCT3': 29,
+}
 
-periodic_improper_types = {}
-harmonic_improper_types = {('OD2C3A', 'CD32C', 'OD31F', 'CD2O3A'): ((355.64, 0.0),), ('CD2O3A', 'OD31F', 'CD32C', 'OD2C3A'): ((355.64, 0.0),), ('CD2O1A', 'CD32A', 'ND2A2', 'OD2C1A'): ((418.40000000000003, 0.0),), ('OD2C1A', 'ND2A2', 'CD32A', 'CD2O1A'): ((418.40000000000003, 0.0),), ('CD2O1A', 'CD31C', 'ND3A3', 'OD2C1A'): ((0.0, 0.0),), ('OD2C1A', 'ND3A3', 'CD31C', 'CD2O1A'): ((0.0, 0.0),), ('CD2O1A', 'CD32C', 'ND3A3', 'OD2C1A'): ((0.0, 0.0),), ('OD2C1A', 'ND3A3', 'CD32C', 'CD2O1A'): ((0.0, 0.0),), ('ND3A3', 'CD2O1A', 'CD31C', 'CD32A'): ((0.0, 0.0),), ('CD32A', 'CD31C', 'CD2O1A', 'ND3A3'): ((0.0, 0.0),), ('CD2O1A', 'CD31C', 'ND2A1', 'OD2C1A'): ((502.08000000000004, 0.0),), ('OD2C1A', 'ND2A1', 'CD31C', 'CD2O1A'): ((502.08000000000004, 0.0),), ('CD2O1A', 'CD31A', 'ND2A2', 'OD2C1A'): ((502.08000000000004, 0.0),), ('OD2C1A', 'ND2A2', 'CD31A', 'CD2O1A'): ((502.08000000000004, 0.0),), ('CD2O1A', 'CD32A', 'ND3A3', 'OD2C1A'): ((502.08000000000004, 0.0),), ('OD2C1A', 'ND3A3', 'CD32A', 'CD2O1A'): ((502.08000000000004, 0.0),), ('CD2O1A', 'CD33C', 'ND3A3', 'OD2C1A'): ((502.08000000000004, 0.0),), ('OD2C1A', 'ND3A3', 'CD33C', 'CD2O1A'): ((502.08000000000004, 0.0),), ('OD2C2A', 'CD31A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),), ('CD2O2A', 'OD2C2A', 'CD31A', 'OD2C2A'): ((297.064, 0.0),), ('OD2C2A', 'CD32A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),), ('CD2O2A', 'OD2C2A', 'CD32A', 'OD2C2A'): ((297.064, 0.0),), ('OD2C2A', 'CD33A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),), ('CD2O2A', 'OD2C2A', 'CD33A', 'OD2C2A'): ((297.064, 0.0),), ('OD2C2A', 'CD31C', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),), ('CD2O2A', 'OD2C2A', 'CD31C', 'OD2C2A'): ((297.064, 0.0),), ('OD2C2A', 'CD32C', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),), ('CD2O2A', 'OD2C2A', 'CD32C', 'OD2C2A'): ((297.064, 0.0),), ('OD2C3A', 'CD31C', 'OD31F', 'CD2O3A'): ((355.64, 0.0),), ('CD2O3A', 'OD31F', 'CD31C', 'OD2C3A'): ((355.64, 0.0),), ('OD2C3A', 'CD31A', 'OD31F', 'CD2O3A'): ((355.64, 0.0),), ('CD2O3A', 'OD31F', 'CD31A', 'OD2C3A'): ((355.64, 0.0),), ('CD2O1A', 'CD32C', 'ND2A1', 'OD2C1A'): ((376.56, 0.0),), ('OD2C1A', 'ND2A1', 'CD32C', 'CD2O1A'): ((376.56, 0.0),), ('CD2O1A', 'CD31C', 'ND2A2', 'OD2C1A'): ((155.64480000000003, 0.0),), ('OD2C1A', 'ND2A2', 'CD31C', 'CD2O1A'): ((155.64480000000003, 0.0),), ('CD2O1A', 'CD32C', 'ND2A2', 'OD2C1A'): ((418.40000000000003, 0.0),), ('OD2C1A', 'ND2A2', 'CD32C', 'CD2O1A'): ((418.40000000000003, 0.0),), ('CD2O1A', 'CD33C', 'ND2A2', 'OD2C1A'): ((374.04960000000005, 0.0),), ('OD2C1A', 'ND2A2', 'CD33C', 'CD2O1A'): ((374.04960000000005, 0.0),), ('OD2C1A', 'ND2A1', 'CD33C', 'CD2O1A'): ((376.56, 0.0),), ('CD2O1A', 'CD33C', 'ND2A1', 'OD2C1A'): ((376.56, 0.0),), ('ND2A1', 'HDP1A', 'HDP1A', 'CD2O1A'): ((16.736, 0.0),), ('CD2O1A', 'HDP1A', 'HDP1A', 'ND2A1'): ((16.736, 0.0),), ('OD2C1A', 'ND2A3', 'CD33C', 'CD2O1A'): ((251.04000000000002, 0.0),), ('CD2O1A', 'CD33C', 'ND2A3', 'OD2C1A'): ((251.04000000000002, 0.0),), ('ND2A2', 'CD2O1A', 'CD31C', 'HDP1A'): ((128.4488, 0.0),), ('HDP1A', 'CD31C', 'CD2O1A', 'ND2A2'): ((128.4488, 0.0),), ('ND2A2', 'CD2O1A', 'CD32C', 'HDP1A'): ((167.36, 0.0),), ('HDP1A', 'CD32C', 'CD2O1A', 'ND2A2'): ((167.36, 0.0),), ('ND2A2', 'CD2O1A', 'CD33C', 'HDP1A'): ((148.9504, 0.0),), ('HDP1A', 'CD33C', 'CD2O1A', 'ND2A2'): ((148.9504, 0.0),), ('CD2O2A', 'OD2C2A', 'OD2C2A', 'CD33A'): ((297.064, 0.0),), ('CD33A', 'OD2C2A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),), ('CD2O2A', 'OD2C2A', 'OD2C2A', 'CD32A'): ((297.064, 0.0),), ('CD32A', 'OD2C2A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),), ('CD2O2A', 'OD2C2A', 'OD2C2A', 'CD32C'): ((297.064, 0.0),), ('CD32C', 'OD2C2A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),), ('CD2O2A', 'OD2C2A', 'OD2C2A', 'CD31A'): ((297.064, 0.0),), ('CD31A', 'OD2C2A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),), ('CD2O2A', 'OD2C2A', 'OD2C2A', 'CD31C'): ((297.064, 0.0),), ('CD31C', 'OD2C2A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),), ('ND2R5A', 'CD2R5A', 'CD2R5B', 'HDP1A'): ((1.8828, 0.0),), ('HDP1A', 'CD2R5B', 'CD2R5A', 'ND2R5A'): ((1.8828, 0.0),), ('ND2R5A', 'CD2R5B', 'CD2R5A', 'HDP1A'): ((1.8828, 0.0),), ('HDP1A', 'CD2R5A', 'CD2R5B', 'ND2R5A'): ((1.8828, 0.0),), ('CD2R5A', 'CD2R5A', 'ND2R5B', 'HDR5A'): ((2.092, 0.0),), ('HDR5A', 'ND2R5B', 'CD2R5A', 'CD2R5A'): ((2.092, 0.0),), ('CD2R5A', 'ND2R5B', 'CD2R5A', 'HDR5A'): ((2.092, 0.0),), ('HDR5A', 'CD2R5A', 'ND2R5B', 'CD2R5A'): ((2.092, 0.0),), ('CD2R5B', 'ND2R5A', 'ND2R5B', 'HDR5B'): ((2.092, 0.0),), ('HDR5B', 'ND2R5B', 'ND2R5A', 'CD2R5B'): ((2.092, 0.0),), ('CD2R5B', 'ND2R5B', 'ND2R5A', 'HDR5B'): ((2.092, 0.0),), ('HDR5B', 'ND2R5A', 'ND2R5B', 'CD2R5B'): ((2.092, 0.0),), ('CD2R5A', 'CD2R5A', 'ND2R5A', 'HDR5A'): ((2.092, 0.0),), ('HDR5A', 'ND2R5A', 'CD2R5A', 'CD2R5A'): ((2.092, 0.0),), ('CD2R5A', 'ND2R5A', 'CD2R5A', 'HDR5A'): ((2.092, 0.0),), ('HDR5A', 'CD2R5A', 'ND2R5A', 'CD2R5A'): ((2.092, 0.0),), ('ND2R5C', 'CD2R5E', 'CD2R5D', 'HDP1A'): ((1.8828, 0.0),), ('HDP1A', 'CD2R5D', 'CD2R5E', 'ND2R5C'): ((1.8828, 0.0),), ('CD2R5D', 'CD2R5D', 'ND2R5C', 'HDR5D'): ((2.092, 0.0),), ('HDR5D', 'ND2R5C', 'CD2R5D', 'CD2R5D'): ((2.092, 0.0),), ('CD2R5E', 'ND2R5C', 'ND2R5C', 'HDR5E'): ((2.092, 0.0),), ('HDR5E', 'ND2R5C', 'ND2R5C', 'CD2R5E'): ((2.092, 0.0),), ('CD2N1A', 'ND2P1A', 'ND2P1A', 'ND2P1A'): ((167.36, 0.0),), ('ND2P1A', 'ND2P1A', 'ND2P1A', 'CD2N1A'): ((167.36, 0.0),), ('HDR5A', 'ND2R5A', 'CD2R5C', 'CD2R5A'): ((1.8828, 0.0),), ('CD2R5A', 'CD2R5C', 'ND2R5A', 'HDR5A'): ((1.8828, 0.0),), ('HDR5A', 'CD2R5C', 'ND2R5A', 'CD2R5A'): ((1.8828, 0.0),), ('CD2R5A', 'ND2R5A', 'CD2R5C', 'HDR5A'): ((1.8828, 0.0),), ('HDP1A', 'CD2R5A', 'CD2R5A', 'ND2R5A'): ((1.8828, 0.0),), ('ND2R5A', 'CD2R5A', 'CD2R5A', 'HDP1A'): ((1.8828, 0.0),), ('HDR5C', 'CD2R5A', 'CD2R5C', 'CD2R5C'): ((1.8828, 0.0),), ('CD2R5C', 'CD2R5C', 'CD2R5A', 'HDR5C'): ((1.8828, 0.0),), ('HDR5C', 'CD2R5C', 'CD2R5A', 'CD2R5C'): ((1.8828, 0.0),), ('CD2R5C', 'CD2R5A', 'CD2R5C', 'HDR5C'): ((1.8828, 0.0),), ('HDP1A', 'CD2R5A', 'CD2R6D', 'ND2R5A'): ((1.8828, 0.0),), ('ND2R5A', 'CD2R6D', 'CD2R5A', 'HDP1A'): ((1.8828, 0.0),), ('HDP1A', 'CD2R6D', 'CD2R5A', 'ND2R5A'): ((1.8828, 0.0),), ('ND2R5A', 'CD2R5A', 'CD2R6D', 'HDP1A'): ((1.8828, 0.0),), ('CD2R6A', 'CD2R6A', 'CD2R6D', 'HDR6A'): ((1.8828, 0.0),), ('HDR6A', 'CD2R6D', 'CD2R6A', 'CD2R6A'): ((1.8828, 0.0),), ('HDR6A', 'CD2R6A', 'CD2R6D', 'CD2R6A'): ((1.8828, 0.0),), ('CD2R6A', 'CD2R6D', 'CD2R6A', 'HDR6A'): ((1.8828, 0.0),), ('HDR5C', 'CD2R6D', 'CD2R5A', 'CD2R5C'): ((1.8828, 0.0),), ('CD2R5C', 'CD2R5A', 'CD2R6D', 'HDR5C'): ((1.8828, 0.0),), ('HDR5C', 'CD2R5A', 'CD2R6D', 'CD2R5C'): ((1.8828, 0.0),), ('CD2R5C', 'CD2R6D', 'CD2R5A', 'HDR5C'): ((1.8828, 0.0),), ('ND2R5A', 'CD2R6F', 'CD2R5B', 'HDP1A'): ((1.8828, 0.0),), ('HDP1A', 'CD2R5B', 'CD2R6F', 'ND2R5A'): ((1.8828, 0.0),), ('ND2R5A', 'CD2R5B', 'CD2R6F', 'HDP1A'): ((1.8828, 0.0),), ('HDP1A', 'CD2R6F', 'CD2R5B', 'ND2R5A'): ((1.8828, 0.0),), ('CD2R6F', 'CD2R6F', 'CD2R6B', 'ND2R5A'): ((83.68, 0.0),), ('ND2R5A', 'CD2R6B', 'CD2R6F', 'CD2R6F'): ((83.68, 0.0),), ('CD2R6F', 'CD2R6B', 'CD2R6F', 'ND2R5A'): ((83.68, 0.0),), ('ND2R5A', 'CD2R6F', 'CD2R6B', 'CD2R6F'): ((83.68, 0.0),), ('CD2R6F', 'CD2R6F', 'ND2R6B', 'ND2R5B'): ((41.84, 0.0),), ('ND2R5B', 'ND2R6B', 'CD2R6F', 'CD2R6F'): ((41.84, 0.0),), ('CD2R6F', 'ND2R6B', 'CD2R6F', 'ND2R5B'): ((41.84, 0.0),), ('ND2R5B', 'CD2R6F', 'ND2R6B', 'CD2R6F'): ((41.84, 0.0),), ('CD2R6F', 'CD2R6F', 'CD2R6B', 'ND2R5B'): ((83.68, 0.0),), ('ND2R5B', 'CD2R6B', 'CD2R6F', 'CD2R6F'): ((83.68, 0.0),), ('CD2R6F', 'CD2R6B', 'CD2R6F', 'ND2R5B'): ((83.68, 0.0),), ('ND2R5B', 'CD2R6F', 'CD2R6B', 'CD2R6F'): ((83.68, 0.0),), ('CD2R6F', 'CD2R6F', 'ND2R6B', 'ND2R5A'): ((41.84, 0.0),), ('ND2R5A', 'ND2R6B', 'CD2R6F', 'CD2R6F'): ((41.84, 0.0),), ('CD2R6F', 'ND2R6B', 'CD2R6F', 'ND2R5A'): ((41.84, 0.0),), ('ND2R5A', 'CD2R6F', 'ND2R6B', 'CD2R6F'): ((41.84, 0.0),), ('CD2O4A', 'ND2R6B', 'ND2R6B', 'OD2C1B'): ((334.72, 0.0),), ('OD2C1B', 'ND2R6B', 'ND2R6B', 'CD2O4A'): ((334.72, 0.0),), ('CD2O4A', 'ND2R6C', 'ND2R6C', 'OD2C1B'): ((334.72, 0.0),), ('OD2C1B', 'ND2R6C', 'ND2R6C', 'CD2O4A'): ((334.72, 0.0),), ('CD2O4A', 'ND2R6C', 'ND2R6B', 'OD2C1B'): ((334.72, 0.0),), ('OD2C1B', 'ND2R6B', 'ND2R6C', 'CD2O4A'): ((334.72, 0.0),), ('CD2R6B', 'ND2R6B', 'CD2R6J', 'ND2B1'): ((251.04000000000002, 0.0),), ('ND2B1', 'CD2R6J', 'ND2R6B', 'CD2R6B'): ((251.04000000000002, 0.0),), ('ND2R6B', 'CD2R6H', 'CD2O4A', 'HDP1A'): ((4.184, 0.0),), ('HDP1A', 'CD2O4A', 'CD2R6H', 'ND2R6B'): ((4.184, 0.0),), ('ND2R6C', 'CD2R6H', 'CD2O4A', 'HDP1A'): ((4.184, 0.0),), ('HDP1A', 'CD2O4A', 'CD2R6H', 'ND2R6C'): ((4.184, 0.0),), ('ND2R6C', 'CD2R6H', 'CD2O4A', 'CD33A'): ((58.576, 0.0),), ('CD33A', 'CD2O4A', 'CD2R6H', 'ND2R6C'): ((58.576, 0.0),), ('CD2O4A', 'ND2R6B', 'ND2R6C', 'OD2C1B'): ((460.24, 0.0),), ('OD2C1B', 'ND2R6C', 'ND2R6B', 'CD2O4A'): ((460.24, 0.0),), ('CD2O4A', 'ND2R6C', 'CD2R6J', 'OD2C1B'): ((376.56, 0.0),), ('OD2C1B', 'CD2R6J', 'ND2R6C', 'CD2O4A'): ((376.56, 0.0),), ('CD2R6J', 'CD2O4A', 'CD2R6H', 'CD33A'): ((58.576, 0.0),), ('CD33A', 'CD2R6H', 'CD2O4A', 'CD2R6J'): ((58.576, 0.0),), ('CD2R6C', 'ND2R6B', 'ND2R6C', 'ND2B1'): ((167.36, 0.0),), ('ND2B1', 'ND2R6C', 'ND2R6B', 'CD2R6C'): ((167.36, 0.0),), ('CD2O4A', 'ND2R6C', 'CD2R6F', 'OD2C1B'): ((376.56, 0.0),), ('OD2C1B', 'CD2R6F', 'ND2R6C', 'CD2O4A'): ((376.56, 0.0),), ('ND2B1', 'HDP1A', 'CD2R6C', 'HDP1A'): ((25.104, 0.0),), ('HDP1A', 'CD2R6C', 'HDP1A', 'ND2B1'): ((25.104, 0.0),), ('OD2C3A', 'CD33A', 'OD30C', 'CD2O3A'): ((355.64, 0.0),), ('CD2O3A', 'OD30C', 'CD33A', 'OD2C3A'): ((355.64, 0.0),), ('OD2C3A', 'CD32A', 'OD30C', 'CD2O3A'): ((355.64, 0.0),), ('CD2O3A', 'OD30C', 'CD32A', 'OD2C3A'): ((355.64, 0.0),), ('OD2C3A', 'CD33C', 'OD30C', 'CD2O3A'): ((355.64, 0.0),), ('CD2O3A', 'OD30C', 'CD33C', 'OD2C3A'): ((355.64, 0.0),), ('OD2C3A', 'CD32C', 'OD30C', 'CD2O3A'): ((355.64, 0.0),), ('CD2O3A', 'OD30C', 'CD32C', 'OD2C3A'): ((355.64, 0.0),), ('OD2C3A', 'CD31C', 'OD30C', 'CD2O3A'): ((355.64, 0.0),), ('CD2O3A', 'OD30C', 'CD31C', 'OD2C3A'): ((355.64, 0.0),), ('CD2O3A', 'OD31F', 'CD33C', 'OD2C3A'): ((355.64, 0.0),), ('OD2C3A', 'CD33C', 'OD31F', 'CD2O3A'): ((355.64, 0.0),), ('CD2C1A', 'CD2C1A', 'CD32A', 'HD2C1A'): ((8.368, 0.0),), ('HD2C1A', 'CD32A', 'CD2C1A', 'CD2C1A'): ((8.368, 0.0),), ('CD2C1A', 'CD2C1B', 'CD32A', 'HD2C1A'): ((8.368, 0.0),), ('HD2C1A', 'CD32A', 'CD2C1B', 'CD2C1A'): ((8.368, 0.0),), ('CD2C1A', 'CD32A', 'CD2C1A', 'HD2C1A'): ((8.368, 0.0),), ('HD2C1A', 'CD2C1A', 'CD32A', 'CD2C1A'): ((8.368, 0.0),), ('CD2C1A', 'CD32A', 'CD2C1B', 'HD2C1A'): ((8.368, 0.0),), ('HD2C1A', 'CD2C1B', 'CD32A', 'CD2C1A'): ((8.368, 0.0),), ('CD2C1A', 'CD2C1A', 'CD33A', 'HD2C1A'): ((8.368, 0.0),), ('HD2C1A', 'CD33A', 'CD2C1A', 'CD2C1A'): ((8.368, 0.0),), ('CD2C1A', 'CD2C1B', 'CD33A', 'HD2C1A'): ((8.368, 0.0),), ('HD2C1A', 'CD33A', 'CD2C1B', 'CD2C1A'): ((8.368, 0.0),), ('CD2O1D', 'CD33C', 'CD33C', 'OD2C1D'): ((410.03200000000004, 0.0),), ('OD2C1D', 'CD33C', 'CD33C', 'CD2O1D'): ((410.03200000000004, 0.0),), ('CD2O1D', 'CD33C', 'CD32C', 'OD2C1D'): ((389.112, 0.0),), ('OD2C1D', 'CD32C', 'CD33C', 'CD2O1D'): ((389.112, 0.0),), ('CD2O1D', 'CD32C', 'CD32C', 'OD2C1D'): ((397.48, 0.0),), ('OD2C1D', 'CD32C', 'CD32C', 'CD2O1D'): ((397.48, 0.0),), ('CD2O1C', 'HDP1C', 'CD33C', 'OD2C1D'): ((313.8, 0.0),), ('OD2C1D', 'CD33C', 'HDP1C', 'CD2O1C'): ((313.8, 0.0),), ('CD2O1C', 'HDP1C', 'CD32C', 'OD2C1D'): ((298.3192, 0.0),), ('OD2C1D', 'CD32C', 'HDP1C', 'CD2O1C'): ((298.3192, 0.0),), ('CD2O1C', 'HDP1C', 'CD33C', 'OD2C1C'): ((313.8, 0.0),), ('OD2C1C', 'CD33C', 'HDP1C', 'CD2O1C'): ((313.8, 0.0),), ('CD2O1C', 'HDP1C', 'CD32C', 'OD2C1C'): ((298.3192, 0.0),), ('OD2C1C', 'CD32C', 'HDP1C', 'CD2O1C'): ((298.3192, 0.0),), ('CD2O1C', 'HDP1C', 'CD31C', 'OD2C1C'): ((298.3192, 0.0),), ('OD2C1C', 'CD31C', 'HDP1C', 'CD2O1C'): ((298.3192, 0.0),), ('CD2O1C', 'HDP1C', 'CD31G', 'OD2C1C'): ((298.3192, 0.0),), ('OD2C1C', 'CD31G', 'HDP1C', 'CD2O1C'): ((298.3192, 0.0),), ('CD2O1D', 'CD32F', 'CD31G', 'OD2C1D'): ((389.112, 0.0),), ('OD2C1D', 'CD31G', 'CD32F', 'CD2O1D'): ((389.112, 0.0),), ('CD2O1C', 'ND2A1', 'OD2C1D', 'HDP1C'): ((292.88, 0.0),), ('HDP1C', 'OD2C1D', 'ND2A1', 'CD2O1C'): ((292.88, 0.0),), ('CD2O1A', 'CD31DC', 'ND3A3', 'OD2C1A'): ((0.0, 0.0),), ('OD2C1A', 'ND3A3', 'CD31DC', 'CD2O1A'): ((0.0, 0.0),), ('ND3A3', 'CD2O1A', 'CD31DC', 'CD32A'): ((0.0, 0.0),), ('CD32A', 'CD31DC', 'CD2O1A', 'ND3A3'): ((0.0, 0.0),), ('CD2O1A', 'CD31DC', 'ND2A1', 'OD2C1A'): ((502.08000000000004, 0.0),), ('OD2C1A', 'ND2A1', 'CD31DC', 'CD2O1A'): ((502.08000000000004, 0.0),), ('OD2C2A', 'CD31DC', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),), ('CD2O2A', 'OD2C2A', 'CD31DC', 'OD2C2A'): ((297.064, 0.0),), ('OD2C3A', 'CD31DC', 'OD31F', 'CD2O3A'): ((355.64, 0.0),), ('CD2O3A', 'OD31F', 'CD31DC', 'OD2C3A'): ((355.64, 0.0),), ('CD2O1A', 'CD31DC', 'ND2A2', 'OD2C1A'): ((155.64480000000003, 0.0),), ('OD2C1A', 'ND2A2', 'CD31DC', 'CD2O1A'): ((155.64480000000003, 0.0),), ('ND2A2', 'CD2O1A', 'CD31DC', 'HDP1A'): ((128.4488, 0.0),), ('HDP1A', 'CD31DC', 'CD2O1A', 'ND2A2'): ((128.4488, 0.0),), ('CD2O2A', 'OD2C2A', 'OD2C2A', 'CD31DC'): ((297.064, 0.0),), ('CD31DC', 'OD2C2A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),), ('OD2C3A', 'CD31DC', 'OD30C', 'CD2O3A'): ((355.64, 0.0),), ('CD2O3A', 'OD30C', 'CD31DC', 'OD2C3A'): ((355.64, 0.0),), ('CD2O1C', 'HDP1C', 'CD31DC', 'OD2C1C'): ((298.3192, 0.0),), ('OD2C1C', 'CD31DC', 'HDP1C', 'CD2O1C'): ((298.3192, 0.0),), ('ND2A2', 'CD2O1A', 'CD31HB', 'HDP1A'): ((128.4488, 0.0),), ('HDP1A', 'CD31HB', 'CD2O1A', 'ND2A2'): ((128.4488, 0.0),), ('CD2O2A', 'CD31HC', 'OD2C2A', 'OD2C2A'): ((297.064, 0.0),), ('OD2C2A', 'OD2C2A', 'CD31HC', 'CD2O2A'): ((297.064, 0.0),), ('CD2O2A', 'CD30HA', 'OD2C2A', 'OD2C2A'): ((297.064, 0.0),), ('OD2C2A', 'OD2C2A', 'CD30HA', 'CD2O2A'): ((297.064, 0.0),), ('ND2A2', 'CD2O1A', 'CD31HA', 'HDP1A'): ((128.4488, 0.0),), ('HDP1A', 'CD31HA', 'CD2O1A', 'ND2A2'): ((128.4488, 0.0),)}
+periodic_improper_types = {
+}
+harmonic_improper_types = {
+    ('OD2C3A', 'CD32C', 'OD31F', 'CD2O3A'): ((355.64, 0.0),),
+    ('CD2O3A', 'OD31F', 'CD32C', 'OD2C3A'): ((355.64, 0.0),),
+    ('CD2O1A', 'CD32A', 'ND2A2', 'OD2C1A'): ((418.40000000000003, 0.0),),
+    ('OD2C1A', 'ND2A2', 'CD32A', 'CD2O1A'): ((418.40000000000003, 0.0),),
+    ('CD2O1A', 'CD31C', 'ND3A3', 'OD2C1A'): ((0.0, 0.0),),
+    ('OD2C1A', 'ND3A3', 'CD31C', 'CD2O1A'): ((0.0, 0.0),),
+    ('CD2O1A', 'CD32C', 'ND3A3', 'OD2C1A'): ((0.0, 0.0),),
+    ('OD2C1A', 'ND3A3', 'CD32C', 'CD2O1A'): ((0.0, 0.0),),
+    ('ND3A3', 'CD2O1A', 'CD31C', 'CD32A'): ((0.0, 0.0),),
+    ('CD32A', 'CD31C', 'CD2O1A', 'ND3A3'): ((0.0, 0.0),),
+    ('CD2O1A', 'CD31C', 'ND2A1', 'OD2C1A'): ((502.08000000000004, 0.0),),
+    ('OD2C1A', 'ND2A1', 'CD31C', 'CD2O1A'): ((502.08000000000004, 0.0),),
+    ('CD2O1A', 'CD31A', 'ND2A2', 'OD2C1A'): ((502.08000000000004, 0.0),),
+    ('OD2C1A', 'ND2A2', 'CD31A', 'CD2O1A'): ((502.08000000000004, 0.0),),
+    ('CD2O1A', 'CD32A', 'ND3A3', 'OD2C1A'): ((502.08000000000004, 0.0),),
+    ('OD2C1A', 'ND3A3', 'CD32A', 'CD2O1A'): ((502.08000000000004, 0.0),),
+    ('CD2O1A', 'CD33C', 'ND3A3', 'OD2C1A'): ((502.08000000000004, 0.0),),
+    ('OD2C1A', 'ND3A3', 'CD33C', 'CD2O1A'): ((502.08000000000004, 0.0),),
+    ('OD2C2A', 'CD31A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),),
+    ('CD2O2A', 'OD2C2A', 'CD31A', 'OD2C2A'): ((297.064, 0.0),),
+    ('OD2C2A', 'CD32A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),),
+    ('CD2O2A', 'OD2C2A', 'CD32A', 'OD2C2A'): ((297.064, 0.0),),
+    ('OD2C2A', 'CD33A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),),
+    ('CD2O2A', 'OD2C2A', 'CD33A', 'OD2C2A'): ((297.064, 0.0),),
+    ('OD2C2A', 'CD31C', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),),
+    ('CD2O2A', 'OD2C2A', 'CD31C', 'OD2C2A'): ((297.064, 0.0),),
+    ('OD2C2A', 'CD32C', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),),
+    ('CD2O2A', 'OD2C2A', 'CD32C', 'OD2C2A'): ((297.064, 0.0),),
+    ('OD2C3A', 'CD31C', 'OD31F', 'CD2O3A'): ((355.64, 0.0),),
+    ('CD2O3A', 'OD31F', 'CD31C', 'OD2C3A'): ((355.64, 0.0),),
+    ('OD2C3A', 'CD31A', 'OD31F', 'CD2O3A'): ((355.64, 0.0),),
+    ('CD2O3A', 'OD31F', 'CD31A', 'OD2C3A'): ((355.64, 0.0),),
+    ('CD2O1A', 'CD32C', 'ND2A1', 'OD2C1A'): ((376.56, 0.0),),
+    ('OD2C1A', 'ND2A1', 'CD32C', 'CD2O1A'): ((376.56, 0.0),),
+    ('CD2O1A', 'CD31C', 'ND2A2', 'OD2C1A'): ((155.64480000000003, 0.0),),
+    ('OD2C1A', 'ND2A2', 'CD31C', 'CD2O1A'): ((155.64480000000003, 0.0),),
+    ('CD2O1A', 'CD32C', 'ND2A2', 'OD2C1A'): ((418.40000000000003, 0.0),),
+    ('OD2C1A', 'ND2A2', 'CD32C', 'CD2O1A'): ((418.40000000000003, 0.0),),
+    ('CD2O1A', 'CD33C', 'ND2A2', 'OD2C1A'): ((374.04960000000005, 0.0),),
+    ('OD2C1A', 'ND2A2', 'CD33C', 'CD2O1A'): ((374.04960000000005, 0.0),),
+    ('OD2C1A', 'ND2A1', 'CD33C', 'CD2O1A'): ((376.56, 0.0),),
+    ('CD2O1A', 'CD33C', 'ND2A1', 'OD2C1A'): ((376.56, 0.0),),
+    ('ND2A1', 'HDP1A', 'HDP1A', 'CD2O1A'): ((16.736, 0.0),),
+    ('CD2O1A', 'HDP1A', 'HDP1A', 'ND2A1'): ((16.736, 0.0),),
+    ('OD2C1A', 'ND2A3', 'CD33C', 'CD2O1A'): ((251.04000000000002, 0.0),),
+    ('CD2O1A', 'CD33C', 'ND2A3', 'OD2C1A'): ((251.04000000000002, 0.0),),
+    ('ND2A2', 'CD2O1A', 'CD31C', 'HDP1A'): ((128.4488, 0.0),),
+    ('HDP1A', 'CD31C', 'CD2O1A', 'ND2A2'): ((128.4488, 0.0),),
+    ('ND2A2', 'CD2O1A', 'CD32C', 'HDP1A'): ((167.36, 0.0),),
+    ('HDP1A', 'CD32C', 'CD2O1A', 'ND2A2'): ((167.36, 0.0),),
+    ('ND2A2', 'CD2O1A', 'CD33C', 'HDP1A'): ((148.9504, 0.0),),
+    ('HDP1A', 'CD33C', 'CD2O1A', 'ND2A2'): ((148.9504, 0.0),),
+    ('CD2O2A', 'OD2C2A', 'OD2C2A', 'CD33A'): ((297.064, 0.0),),
+    ('CD33A', 'OD2C2A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),),
+    ('CD2O2A', 'OD2C2A', 'OD2C2A', 'CD32A'): ((297.064, 0.0),),
+    ('CD32A', 'OD2C2A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),),
+    ('CD2O2A', 'OD2C2A', 'OD2C2A', 'CD32C'): ((297.064, 0.0),),
+    ('CD32C', 'OD2C2A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),),
+    ('CD2O2A', 'OD2C2A', 'OD2C2A', 'CD31A'): ((297.064, 0.0),),
+    ('CD31A', 'OD2C2A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),),
+    ('CD2O2A', 'OD2C2A', 'OD2C2A', 'CD31C'): ((297.064, 0.0),),
+    ('CD31C', 'OD2C2A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),),
+    ('ND2R5A', 'CD2R5A', 'CD2R5B', 'HDP1A'): ((1.8828, 0.0),),
+    ('HDP1A', 'CD2R5B', 'CD2R5A', 'ND2R5A'): ((1.8828, 0.0),),
+    ('ND2R5A', 'CD2R5B', 'CD2R5A', 'HDP1A'): ((1.8828, 0.0),),
+    ('HDP1A', 'CD2R5A', 'CD2R5B', 'ND2R5A'): ((1.8828, 0.0),),
+    ('CD2R5A', 'CD2R5A', 'ND2R5B', 'HDR5A'): ((2.092, 0.0),),
+    ('HDR5A', 'ND2R5B', 'CD2R5A', 'CD2R5A'): ((2.092, 0.0),),
+    ('CD2R5A', 'ND2R5B', 'CD2R5A', 'HDR5A'): ((2.092, 0.0),),
+    ('HDR5A', 'CD2R5A', 'ND2R5B', 'CD2R5A'): ((2.092, 0.0),),
+    ('CD2R5B', 'ND2R5A', 'ND2R5B', 'HDR5B'): ((2.092, 0.0),),
+    ('HDR5B', 'ND2R5B', 'ND2R5A', 'CD2R5B'): ((2.092, 0.0),),
+    ('CD2R5B', 'ND2R5B', 'ND2R5A', 'HDR5B'): ((2.092, 0.0),),
+    ('HDR5B', 'ND2R5A', 'ND2R5B', 'CD2R5B'): ((2.092, 0.0),),
+    ('CD2R5A', 'CD2R5A', 'ND2R5A', 'HDR5A'): ((2.092, 0.0),),
+    ('HDR5A', 'ND2R5A', 'CD2R5A', 'CD2R5A'): ((2.092, 0.0),),
+    ('CD2R5A', 'ND2R5A', 'CD2R5A', 'HDR5A'): ((2.092, 0.0),),
+    ('HDR5A', 'CD2R5A', 'ND2R5A', 'CD2R5A'): ((2.092, 0.0),),
+    ('ND2R5C', 'CD2R5E', 'CD2R5D', 'HDP1A'): ((1.8828, 0.0),),
+    ('HDP1A', 'CD2R5D', 'CD2R5E', 'ND2R5C'): ((1.8828, 0.0),),
+    ('CD2R5D', 'CD2R5D', 'ND2R5C', 'HDR5D'): ((2.092, 0.0),),
+    ('HDR5D', 'ND2R5C', 'CD2R5D', 'CD2R5D'): ((2.092, 0.0),),
+    ('CD2R5E', 'ND2R5C', 'ND2R5C', 'HDR5E'): ((2.092, 0.0),),
+    ('HDR5E', 'ND2R5C', 'ND2R5C', 'CD2R5E'): ((2.092, 0.0),),
+    ('CD2N1A', 'ND2P1A', 'ND2P1A', 'ND2P1A'): ((167.36, 0.0),),
+    ('ND2P1A', 'ND2P1A', 'ND2P1A', 'CD2N1A'): ((167.36, 0.0),),
+    ('HDR5A', 'ND2R5A', 'CD2R5C', 'CD2R5A'): ((1.8828, 0.0),),
+    ('CD2R5A', 'CD2R5C', 'ND2R5A', 'HDR5A'): ((1.8828, 0.0),),
+    ('HDR5A', 'CD2R5C', 'ND2R5A', 'CD2R5A'): ((1.8828, 0.0),),
+    ('CD2R5A', 'ND2R5A', 'CD2R5C', 'HDR5A'): ((1.8828, 0.0),),
+    ('HDP1A', 'CD2R5A', 'CD2R5A', 'ND2R5A'): ((1.8828, 0.0),),
+    ('ND2R5A', 'CD2R5A', 'CD2R5A', 'HDP1A'): ((1.8828, 0.0),),
+    ('HDR5C', 'CD2R5A', 'CD2R5C', 'CD2R5C'): ((1.8828, 0.0),),
+    ('CD2R5C', 'CD2R5C', 'CD2R5A', 'HDR5C'): ((1.8828, 0.0),),
+    ('HDR5C', 'CD2R5C', 'CD2R5A', 'CD2R5C'): ((1.8828, 0.0),),
+    ('CD2R5C', 'CD2R5A', 'CD2R5C', 'HDR5C'): ((1.8828, 0.0),),
+    ('HDP1A', 'CD2R5A', 'CD2R6D', 'ND2R5A'): ((1.8828, 0.0),),
+    ('ND2R5A', 'CD2R6D', 'CD2R5A', 'HDP1A'): ((1.8828, 0.0),),
+    ('HDP1A', 'CD2R6D', 'CD2R5A', 'ND2R5A'): ((1.8828, 0.0),),
+    ('ND2R5A', 'CD2R5A', 'CD2R6D', 'HDP1A'): ((1.8828, 0.0),),
+    ('CD2R6A', 'CD2R6A', 'CD2R6D', 'HDR6A'): ((1.8828, 0.0),),
+    ('HDR6A', 'CD2R6D', 'CD2R6A', 'CD2R6A'): ((1.8828, 0.0),),
+    ('HDR6A', 'CD2R6A', 'CD2R6D', 'CD2R6A'): ((1.8828, 0.0),),
+    ('CD2R6A', 'CD2R6D', 'CD2R6A', 'HDR6A'): ((1.8828, 0.0),),
+    ('HDR5C', 'CD2R6D', 'CD2R5A', 'CD2R5C'): ((1.8828, 0.0),),
+    ('CD2R5C', 'CD2R5A', 'CD2R6D', 'HDR5C'): ((1.8828, 0.0),),
+    ('HDR5C', 'CD2R5A', 'CD2R6D', 'CD2R5C'): ((1.8828, 0.0),),
+    ('CD2R5C', 'CD2R6D', 'CD2R5A', 'HDR5C'): ((1.8828, 0.0),),
+    ('ND2R5A', 'CD2R6F', 'CD2R5B', 'HDP1A'): ((1.8828, 0.0),),
+    ('HDP1A', 'CD2R5B', 'CD2R6F', 'ND2R5A'): ((1.8828, 0.0),),
+    ('ND2R5A', 'CD2R5B', 'CD2R6F', 'HDP1A'): ((1.8828, 0.0),),
+    ('HDP1A', 'CD2R6F', 'CD2R5B', 'ND2R5A'): ((1.8828, 0.0),),
+    ('CD2R6F', 'CD2R6F', 'CD2R6B', 'ND2R5A'): ((83.68, 0.0),),
+    ('ND2R5A', 'CD2R6B', 'CD2R6F', 'CD2R6F'): ((83.68, 0.0),),
+    ('CD2R6F', 'CD2R6B', 'CD2R6F', 'ND2R5A'): ((83.68, 0.0),),
+    ('ND2R5A', 'CD2R6F', 'CD2R6B', 'CD2R6F'): ((83.68, 0.0),),
+    ('CD2R6F', 'CD2R6F', 'ND2R6B', 'ND2R5B'): ((41.84, 0.0),),
+    ('ND2R5B', 'ND2R6B', 'CD2R6F', 'CD2R6F'): ((41.84, 0.0),),
+    ('CD2R6F', 'ND2R6B', 'CD2R6F', 'ND2R5B'): ((41.84, 0.0),),
+    ('ND2R5B', 'CD2R6F', 'ND2R6B', 'CD2R6F'): ((41.84, 0.0),),
+    ('CD2R6F', 'CD2R6F', 'CD2R6B', 'ND2R5B'): ((83.68, 0.0),),
+    ('ND2R5B', 'CD2R6B', 'CD2R6F', 'CD2R6F'): ((83.68, 0.0),),
+    ('CD2R6F', 'CD2R6B', 'CD2R6F', 'ND2R5B'): ((83.68, 0.0),),
+    ('ND2R5B', 'CD2R6F', 'CD2R6B', 'CD2R6F'): ((83.68, 0.0),),
+    ('CD2R6F', 'CD2R6F', 'ND2R6B', 'ND2R5A'): ((41.84, 0.0),),
+    ('ND2R5A', 'ND2R6B', 'CD2R6F', 'CD2R6F'): ((41.84, 0.0),),
+    ('CD2R6F', 'ND2R6B', 'CD2R6F', 'ND2R5A'): ((41.84, 0.0),),
+    ('ND2R5A', 'CD2R6F', 'ND2R6B', 'CD2R6F'): ((41.84, 0.0),),
+    ('CD2O4A', 'ND2R6B', 'ND2R6B', 'OD2C1B'): ((334.72, 0.0),),
+    ('OD2C1B', 'ND2R6B', 'ND2R6B', 'CD2O4A'): ((334.72, 0.0),),
+    ('CD2O4A', 'ND2R6C', 'ND2R6C', 'OD2C1B'): ((334.72, 0.0),),
+    ('OD2C1B', 'ND2R6C', 'ND2R6C', 'CD2O4A'): ((334.72, 0.0),),
+    ('CD2O4A', 'ND2R6C', 'ND2R6B', 'OD2C1B'): ((334.72, 0.0),),
+    ('OD2C1B', 'ND2R6B', 'ND2R6C', 'CD2O4A'): ((334.72, 0.0),),
+    ('CD2R6B', 'ND2R6B', 'CD2R6J', 'ND2B1'): ((251.04000000000002, 0.0),),
+    ('ND2B1', 'CD2R6J', 'ND2R6B', 'CD2R6B'): ((251.04000000000002, 0.0),),
+    ('ND2R6B', 'CD2R6H', 'CD2O4A', 'HDP1A'): ((4.184, 0.0),),
+    ('HDP1A', 'CD2O4A', 'CD2R6H', 'ND2R6B'): ((4.184, 0.0),),
+    ('ND2R6C', 'CD2R6H', 'CD2O4A', 'HDP1A'): ((4.184, 0.0),),
+    ('HDP1A', 'CD2O4A', 'CD2R6H', 'ND2R6C'): ((4.184, 0.0),),
+    ('ND2R6C', 'CD2R6H', 'CD2O4A', 'CD33A'): ((58.576, 0.0),),
+    ('CD33A', 'CD2O4A', 'CD2R6H', 'ND2R6C'): ((58.576, 0.0),),
+    ('CD2O4A', 'ND2R6B', 'ND2R6C', 'OD2C1B'): ((460.24, 0.0),),
+    ('OD2C1B', 'ND2R6C', 'ND2R6B', 'CD2O4A'): ((460.24, 0.0),),
+    ('CD2O4A', 'ND2R6C', 'CD2R6J', 'OD2C1B'): ((376.56, 0.0),),
+    ('OD2C1B', 'CD2R6J', 'ND2R6C', 'CD2O4A'): ((376.56, 0.0),),
+    ('CD2R6J', 'CD2O4A', 'CD2R6H', 'CD33A'): ((58.576, 0.0),),
+    ('CD33A', 'CD2R6H', 'CD2O4A', 'CD2R6J'): ((58.576, 0.0),),
+    ('CD2R6C', 'ND2R6B', 'ND2R6C', 'ND2B1'): ((167.36, 0.0),),
+    ('ND2B1', 'ND2R6C', 'ND2R6B', 'CD2R6C'): ((167.36, 0.0),),
+    ('CD2O4A', 'ND2R6C', 'CD2R6F', 'OD2C1B'): ((376.56, 0.0),),
+    ('OD2C1B', 'CD2R6F', 'ND2R6C', 'CD2O4A'): ((376.56, 0.0),),
+    ('ND2B1', 'HDP1A', 'CD2R6C', 'HDP1A'): ((25.104, 0.0),),
+    ('HDP1A', 'CD2R6C', 'HDP1A', 'ND2B1'): ((25.104, 0.0),),
+    ('OD2C3A', 'CD33A', 'OD30C', 'CD2O3A'): ((355.64, 0.0),),
+    ('CD2O3A', 'OD30C', 'CD33A', 'OD2C3A'): ((355.64, 0.0),),
+    ('OD2C3A', 'CD32A', 'OD30C', 'CD2O3A'): ((355.64, 0.0),),
+    ('CD2O3A', 'OD30C', 'CD32A', 'OD2C3A'): ((355.64, 0.0),),
+    ('OD2C3A', 'CD33C', 'OD30C', 'CD2O3A'): ((355.64, 0.0),),
+    ('CD2O3A', 'OD30C', 'CD33C', 'OD2C3A'): ((355.64, 0.0),),
+    ('OD2C3A', 'CD32C', 'OD30C', 'CD2O3A'): ((355.64, 0.0),),
+    ('CD2O3A', 'OD30C', 'CD32C', 'OD2C3A'): ((355.64, 0.0),),
+    ('OD2C3A', 'CD31C', 'OD30C', 'CD2O3A'): ((355.64, 0.0),),
+    ('CD2O3A', 'OD30C', 'CD31C', 'OD2C3A'): ((355.64, 0.0),),
+    ('CD2O3A', 'OD31F', 'CD33C', 'OD2C3A'): ((355.64, 0.0),),
+    ('OD2C3A', 'CD33C', 'OD31F', 'CD2O3A'): ((355.64, 0.0),),
+    ('CD2C1A', 'CD2C1A', 'CD32A', 'HD2C1A'): ((8.368, 0.0),),
+    ('HD2C1A', 'CD32A', 'CD2C1A', 'CD2C1A'): ((8.368, 0.0),),
+    ('CD2C1A', 'CD2C1B', 'CD32A', 'HD2C1A'): ((8.368, 0.0),),
+    ('HD2C1A', 'CD32A', 'CD2C1B', 'CD2C1A'): ((8.368, 0.0),),
+    ('CD2C1A', 'CD32A', 'CD2C1A', 'HD2C1A'): ((8.368, 0.0),),
+    ('HD2C1A', 'CD2C1A', 'CD32A', 'CD2C1A'): ((8.368, 0.0),),
+    ('CD2C1A', 'CD32A', 'CD2C1B', 'HD2C1A'): ((8.368, 0.0),),
+    ('HD2C1A', 'CD2C1B', 'CD32A', 'CD2C1A'): ((8.368, 0.0),),
+    ('CD2C1A', 'CD2C1A', 'CD33A', 'HD2C1A'): ((8.368, 0.0),),
+    ('HD2C1A', 'CD33A', 'CD2C1A', 'CD2C1A'): ((8.368, 0.0),),
+    ('CD2C1A', 'CD2C1B', 'CD33A', 'HD2C1A'): ((8.368, 0.0),),
+    ('HD2C1A', 'CD33A', 'CD2C1B', 'CD2C1A'): ((8.368, 0.0),),
+    ('CD2O1D', 'CD33C', 'CD33C', 'OD2C1D'): ((410.03200000000004, 0.0),),
+    ('OD2C1D', 'CD33C', 'CD33C', 'CD2O1D'): ((410.03200000000004, 0.0),),
+    ('CD2O1D', 'CD33C', 'CD32C', 'OD2C1D'): ((389.112, 0.0),),
+    ('OD2C1D', 'CD32C', 'CD33C', 'CD2O1D'): ((389.112, 0.0),),
+    ('CD2O1D', 'CD32C', 'CD32C', 'OD2C1D'): ((397.48, 0.0),),
+    ('OD2C1D', 'CD32C', 'CD32C', 'CD2O1D'): ((397.48, 0.0),),
+    ('CD2O1C', 'HDP1C', 'CD33C', 'OD2C1D'): ((313.8, 0.0),),
+    ('OD2C1D', 'CD33C', 'HDP1C', 'CD2O1C'): ((313.8, 0.0),),
+    ('CD2O1C', 'HDP1C', 'CD32C', 'OD2C1D'): ((298.3192, 0.0),),
+    ('OD2C1D', 'CD32C', 'HDP1C', 'CD2O1C'): ((298.3192, 0.0),),
+    ('CD2O1C', 'HDP1C', 'CD33C', 'OD2C1C'): ((313.8, 0.0),),
+    ('OD2C1C', 'CD33C', 'HDP1C', 'CD2O1C'): ((313.8, 0.0),),
+    ('CD2O1C', 'HDP1C', 'CD32C', 'OD2C1C'): ((298.3192, 0.0),),
+    ('OD2C1C', 'CD32C', 'HDP1C', 'CD2O1C'): ((298.3192, 0.0),),
+    ('CD2O1C', 'HDP1C', 'CD31C', 'OD2C1C'): ((298.3192, 0.0),),
+    ('OD2C1C', 'CD31C', 'HDP1C', 'CD2O1C'): ((298.3192, 0.0),),
+    ('CD2O1C', 'HDP1C', 'CD31G', 'OD2C1C'): ((298.3192, 0.0),),
+    ('OD2C1C', 'CD31G', 'HDP1C', 'CD2O1C'): ((298.3192, 0.0),),
+    ('CD2O1D', 'CD32F', 'CD31G', 'OD2C1D'): ((389.112, 0.0),),
+    ('OD2C1D', 'CD31G', 'CD32F', 'CD2O1D'): ((389.112, 0.0),),
+    ('CD2O1C', 'ND2A1', 'OD2C1D', 'HDP1C'): ((292.88, 0.0),),
+    ('HDP1C', 'OD2C1D', 'ND2A1', 'CD2O1C'): ((292.88, 0.0),),
+    ('CD2O1A', 'CD31DC', 'ND3A3', 'OD2C1A'): ((0.0, 0.0),),
+    ('OD2C1A', 'ND3A3', 'CD31DC', 'CD2O1A'): ((0.0, 0.0),),
+    ('ND3A3', 'CD2O1A', 'CD31DC', 'CD32A'): ((0.0, 0.0),),
+    ('CD32A', 'CD31DC', 'CD2O1A', 'ND3A3'): ((0.0, 0.0),),
+    ('CD2O1A', 'CD31DC', 'ND2A1', 'OD2C1A'): ((502.08000000000004, 0.0),),
+    ('OD2C1A', 'ND2A1', 'CD31DC', 'CD2O1A'): ((502.08000000000004, 0.0),),
+    ('OD2C2A', 'CD31DC', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),),
+    ('CD2O2A', 'OD2C2A', 'CD31DC', 'OD2C2A'): ((297.064, 0.0),),
+    ('OD2C3A', 'CD31DC', 'OD31F', 'CD2O3A'): ((355.64, 0.0),),
+    ('CD2O3A', 'OD31F', 'CD31DC', 'OD2C3A'): ((355.64, 0.0),),
+    ('CD2O1A', 'CD31DC', 'ND2A2', 'OD2C1A'): ((155.64480000000003, 0.0),),
+    ('OD2C1A', 'ND2A2', 'CD31DC', 'CD2O1A'): ((155.64480000000003, 0.0),),
+    ('ND2A2', 'CD2O1A', 'CD31DC', 'HDP1A'): ((128.4488, 0.0),),
+    ('HDP1A', 'CD31DC', 'CD2O1A', 'ND2A2'): ((128.4488, 0.0),),
+    ('CD2O2A', 'OD2C2A', 'OD2C2A', 'CD31DC'): ((297.064, 0.0),),
+    ('CD31DC', 'OD2C2A', 'OD2C2A', 'CD2O2A'): ((297.064, 0.0),),
+    ('OD2C3A', 'CD31DC', 'OD30C', 'CD2O3A'): ((355.64, 0.0),),
+    ('CD2O3A', 'OD30C', 'CD31DC', 'OD2C3A'): ((355.64, 0.0),),
+    ('CD2O1C', 'HDP1C', 'CD31DC', 'OD2C1C'): ((298.3192, 0.0),),
+    ('OD2C1C', 'CD31DC', 'HDP1C', 'CD2O1C'): ((298.3192, 0.0),),
+    ('ND2A2', 'CD2O1A', 'CD31HB', 'HDP1A'): ((128.4488, 0.0),),
+    ('HDP1A', 'CD31HB', 'CD2O1A', 'ND2A2'): ((128.4488, 0.0),),
+    ('CD2O2A', 'CD31HC', 'OD2C2A', 'OD2C2A'): ((297.064, 0.0),),
+    ('OD2C2A', 'OD2C2A', 'CD31HC', 'CD2O2A'): ((297.064, 0.0),),
+    ('CD2O2A', 'CD30HA', 'OD2C2A', 'OD2C2A'): ((297.064, 0.0),),
+    ('OD2C2A', 'OD2C2A', 'CD30HA', 'CD2O2A'): ((297.064, 0.0),),
+    ('ND2A2', 'CD2O1A', 'CD31HA', 'HDP1A'): ((128.4488, 0.0),),
+    ('HDP1A', 'CD31HA', 'CD2O1A', 'ND2A2'): ((128.4488, 0.0),),
+}
+
+def extract_atom_name(raw_atom_name, templates):
+    # Process Drude particles.
+    atom_name_prefix = ""
+    if raw_atom_name.startswith("Drude-"):
+        raw_atom_name = raw_atom_name[len("Drude-"):]
+        atom_name_prefix = "D"
+
+    # Return None to indicate an atom without template name information.
+    atom_name_parts = raw_atom_name.rsplit("-", maxsplit=1)
+    if len(atom_name_parts) &lt; 2:
+        return None
+    templates.add(atom_name_parts[0])
+    return f"{atom_name_prefix}{atom_name_parts[1]}"
 
 def is_valid_improper(atom_indices):
     index_1, index_2, index_3, index_4 = atom_indices
@@ -30542,23 +30887,38 @@ def find_improper(improper_types, atom_classes):
 
 residue_data = []
 
-for residue in topology.residues():
-    # Extract the residue or patch names and atom names from the atom type names.
-    templates = []
-    atom_names = []
-    for atom in residue.atoms():
-        raw_atom_name = data.atomType[atom]
-        atom_is_drude = raw_atom_name.startswith("Drude-")
-        if atom_is_drude:
-            atom_name_parts = raw_atom_name[len("Drude-"):].rsplit("-", maxsplit=1)
-            atom_names.append(f"D{atom_name_parts[1]}")
-        else:
-            atom_name_parts = raw_atom_name.rsplit("-", maxsplit=1)
-            atom_names.append(atom_name_parts[1])
-        templates.append(atom_name_parts[0])
+for residue_index, residue in enumerate(topology.residues()):
+    # Extract the residue or patch names and atom names.
+    template_data = templateForResidue[residue_index]
+    templates = set()
+    if template_data is None:
+        # Multi-residue patch; fall back to parsing atom names because OpenMM
+        # leaves None in templateForResidue in this case.
+        atom_names = []
+        skip_residue = False
+        for atom in residue.atoms():
+            atom_name = extract_atom_name(data.atomType[atom], templates)
+            if atom_name is None:
+                # Skip residues containing atoms without template name data
+                # (they might be from, e.g., another solvent force field file).
+                skip_residue = True
+                break
+            atom_names.append(atom_name)
+        if skip_residue:
+            residue_data.append(([], [], []))
+            continue
+    else:
+        # Extract names from template name.
+        for template_index, template_name in enumerate(template_data.name.split("-")):
+            if template_index:
+                # Patch name.
+                templates.add(template_name.rsplit("_", maxsplit=1)[0])
+            else:
+                # Residue name.
+                templates.add(template_name)
+        atom_names = [template_data.atoms[data.atomTemplateIndexes[atom]].name for atom in residue.atoms()]
 
     # Get all unique residue or patch names that have impropers.
-    templates = set(templates)
     residue_templates = sorted(
         (template for template in templates if template in residue_impropers), key=residue_order.get
     )
@@ -30661,32 +31021,548 @@ if harmonic_impropers:
     sys.addForce(harmonic_force)</Script>
   <Script>import openmm
 
-residue_anisotropies = {'ALAD': {'OY': ('CY', 'LPY1', 'LPY2', 0.82322, 1.14332), 'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'ALA': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'ARG': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'ASN': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OD1': ('CG', 'LPDA', 'LPDB', 0.88, 1.32)}, 'ASP': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OD1': ('CG', 'LP1A', 'LP1B', 0.7229, 1.265), 'OD2': ('CG', 'LP2A', 'LP2B', 0.7229, 1.265)}, 'CYS': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'SG': ('CB', 'LPGA', 'LPGB', 0.88, 1.32)}, 'GLN': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OE1': ('CD', 'LPEA', 'LPEB', 0.82322, 1.14332)}, 'GLU': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OE1': ('CD', 'LP1A', 'LP1B', 0.7229, 1.265), 'OE2': ('CD', 'LP2A', 'LP2B', 0.7229, 1.265)}, 'GLY': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'HSD': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'NE2': ('LPE2', 'CE1', 'CD2', 0.808, 1.384)}, 'HSE': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'ND1': ('LPD1', 'CE1', 'CG', 0.808, 1.384)}, 'HSP': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'ILE': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'LEU': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'LYS': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'MET': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'SD': ('CE', 'LP1A', 'LP1B', 0.7808, 1.3662)}, 'PHE': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'PRO': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'SER': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OG': ('CB', 'LPGA', 'LPGB', 0.8108, 1.2162)}, 'THR': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OG1': ('CB', 'LPGA', 'LPGB', 0.8108, 1.2162)}, 'TRP': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'TYR': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OH': ('CZ', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'VAL': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'ALDD': {'OY': ('CY', 'LPY1', 'LPY2', 0.82322, 1.14332), 'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'DALA': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'DARG': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'DASN': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OD1': ('CG', 'LPDA', 'LPDB', 0.88, 1.32)}, 'DASP': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OD1': ('CG', 'LP1A', 'LP1B', 0.7229, 1.265), 'OD2': ('CG', 'LP2A', 'LP2B', 0.7229, 1.265)}, 'DCYS': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'SG': ('CB', 'LPGA', 'LPGB', 0.88, 1.32)}, 'DGLN': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OE1': ('CD', 'LPEA', 'LPEB', 0.82322, 1.14332)}, 'DGLU': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OE1': ('CD', 'LP1A', 'LP1B', 0.7229, 1.265), 'OE2': ('CD', 'LP2A', 'LP2B', 0.7229, 1.265)}, 'DGLY': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'DHSD': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'NE2': ('LPE2', 'CE1', 'CD2', 0.808, 1.384)}, 'DHSE': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'ND1': ('LPD1', 'CE1', 'CG', 0.808, 1.384)}, 'DHSP': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'DILE': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'DLEU': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'DLYS': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'DMET': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'SD': ('CE', 'LP1A', 'LP1B', 0.7808, 1.3662)}, 'DPHE': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'DPRO': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'DSER': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OG': ('CB', 'LPGA', 'LPGB', 0.8108, 1.2162)}, 'DTHR': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OG1': ('CB', 'LPGA', 'LPGB', 0.8108, 1.2162)}, 'DTRP': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'DTYR': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OH': ('CZ', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'DVAL': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)}, 'ALLO': {'O1': ('C1', 'LP1A', 'LP1B', 0.85956, 1.13122), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'PSIC': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8665, 1.07246), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'EGLY': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162)}, 'MGLYOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162)}, 'MERYOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162)}, 'DTHROL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162)}, 'LTHROL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162)}, 'MRIBOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)}, 'DARAOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)}, 'LARAOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)}, 'MXYLOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)}, 'MALLOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'DALTOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'LALTOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'DGLUOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'LGLUOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'DMANOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'LMANOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'DGULOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'LGULOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'DIDIOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'LIDIOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'MGALOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'AGLC': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'BGLC': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'AALT': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'BALT': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'AALL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'BALL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'AGAL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'BGAL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'AGUL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'BGUL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'AIDO': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'BIDO': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'AMAN': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'BMAN': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'ATAL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'BTAL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'ARIB': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)}, 'BRIB': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)}, 'AARB': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)}, 'BARB': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)}, 'AXYF': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)}, 'BXYF': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)}, 'ALYF': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)}, 'BLYF': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)}, 'ADEO': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)}, 'BDEO': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)}, 'AFRU': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'BFRU': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)}, 'AGALA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O61': ('C6', 'LPT1', 'LPT2', 0.7229, 1.265), 'O62': ('C6', 'LPT3', 'LPT4', 0.7229, 1.265)}, 'BGALA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O61': ('C6', 'LPT1', 'LPT2', 0.7229, 1.265), 'O62': ('C6', 'LPT3', 'LPT4', 0.7229, 1.265)}, 'AGLCA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O61': ('C6', 'LPT1', 'LPT2', 0.7229, 1.265), 'O62': ('C6', 'LPT3', 'LPT4', 0.7229, 1.265)}, 'BGLCA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O61': ('C6', 'LPT1', 'LPT2', 0.7229, 1.265), 'O62': ('C6', 'LPT3', 'LPT4', 0.7229, 1.265)}, 'AIDOA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O61': ('C6', 'LPT1', 'LPT2', 0.7229, 1.265), 'O62': ('C6', 'LPT3', 'LPT4', 0.7229, 1.265)}, 'BIDOA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O61': ('C6', 'LPT1', 'LPT2', 0.7229, 1.265), 'O62': ('C6', 'LPT3', 'LPT4', 0.7229, 1.265)}, 'AGLCNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)}, 'BGLCNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)}, 'AGALNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)}, 'BGALNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)}, 'AMANNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)}, 'BMANNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)}, 'AXYL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)}, 'BXYL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)}, 'AFUC': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)}, 'BFUC': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)}, 'ARHM': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)}, 'BRHM': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)}, 'AQUI': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)}, 'BQUI': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)}, 'ARHMNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)}, 'BRHMNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)}, 'ANE5AC': {'O11': ('C1', 'LPT1', 'LPT2', 0.7229, 1.265), 'O12': ('C1', 'LPT3', 'LPT4', 0.7229, 1.265), 'O6': ('LPX6', 'LP6A', 'LP6B', 0.8889, 1.2222), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332), 'O7': ('C7', 'LP7A', 'LP7B', 0.8108, 1.2162), 'O8': ('C8', 'LP8A', 'LP8B', 0.8108, 1.2162), 'O9': ('C9', 'LP9A', 'LP9B', 0.8108, 1.2162)}, 'BNE5AC': {'O11': ('C1', 'LPT1', 'LPT2', 0.7229, 1.265), 'O12': ('C1', 'LPT3', 'LPT4', 0.7229, 1.265), 'O6': ('LPX6', 'LP6A', 'LP6B', 0.8889, 1.2222), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332), 'O7': ('C7', 'LP7A', 'LP7B', 0.8108, 1.2162), 'O8': ('C8', 'LP8A', 'LP8B', 0.8108, 1.2162), 'O9': ('C9', 'LP9A', 'LP9B', 0.8108, 1.2162)}, 'AALD': {'O': ('C', 'LPA', 'LPB', 0.85956, 1.13122)}, 'PALD': {'O': ('C', 'LPA', 'LPB', 0.85956, 1.13122)}, 'BALD': {'O': ('C', 'LPA', 'LPB', 0.85956, 1.13122)}, 'IBLD': {'O': ('C', 'LPA', 'LPB', 0.85956, 1.13122)}, 'ACO': {'O1': ('C1', 'LPA', 'LPB', 0.8665, 1.07246)}, 'BTON': {'O1': ('C1', 'LPA', 'LPB', 0.8665, 1.07246)}, 'FORM': {'O': ('C', 'LPA', 'LPB', 0.819, 1.183), 'N': ('C', 'HC', 'HT', 0.796, 1.109)}, 'ACEM': {'O': ('C', 'LPA', 'LPB', 0.82322, 1.14332)}, 'NMA': {'O': ('C', 'LPA', 'LPB', 0.82322, 1.14332)}, 'NEA': {'O': ('C', 'LPA', 'LPB', 0.82322, 1.14332)}, 'NPA': {'O': ('C', 'LPA', 'LPB', 0.82322, 1.14332)}, 'DMA': {'O': ('C', 'LPA', 'LPB', 0.82322, 1.14332)}, 'THF': {'O1': ('LPX', 'LP1A', 'LP1B', 0.8889, 1.2222)}, 'TF2M': {'O1': ('LPX', 'LP1A', 'LP1B', 0.8889, 1.2222)}, 'THP': {'O1': ('LPX', 'LP1A', 'LP1B', 0.8889, 1.2222)}, 'DIOX': {'O1': ('LPX', 'LP1A', 'LP1B', 0.8889, 1.2222), 'O3': ('LPX2', 'LP2A', 'LP2B', 0.8889, 1.2222)}, 'DMEE': {'O2': ('LPX', 'LP2A', 'LP2B', 0.8889, 1.2222)}, 'MEET': {'O3': ('LPX', 'LP3A', 'LP3B', 0.8889, 1.2222)}, 'DEET': {'O3': ('LPX', 'LP3A', 'LP3B', 0.8889, 1.2222)}, 'DME': {'O2': ('LPX2', 'LP2A', 'LP2B', 0.8889, 1.2222), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)}, 'MPET': {'O2': ('LPX', 'LP2A', 'LP2B', 0.8889, 1.2222)}, 'MBET': {'O2': ('LPX', 'LP2A', 'LP2B', 0.8889, 1.2222)}, 'EPET': {'O3': ('LPX', 'LP3A', 'LP3B', 0.8889, 1.2222)}, 'MESH': {'S1': ('C1', 'LP1A', 'LP1B', 0.88, 1.32)}, 'ETSH': {'S1': ('C1', 'LP1A', 'LP1B', 0.88, 1.32)}, 'PRSH': {'S1': ('C1', 'LP1A', 'LP1B', 0.88, 1.32)}, 'BUSH': {'S1': ('C1', 'LP1A', 'LP1B', 0.88, 1.32)}, 'DMS': {'S1': ('C1', 'LP1A', 'LP1B', 0.7808, 1.3662)}, 'EMS': {'S1': ('C1', 'LP1A', 'LP1B', 0.7808, 1.3662)}, 'DMDS': {'S1': ('C1', 'LP1A', 'LP1B', 0.9208, 1.0102), 'S2': ('C2', 'LP2A', 'LP2B', 0.9208, 1.0102)}, 'PHEN': {'OH': ('CZ', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'CRES': {'OZ': ('CZ', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'PYR': {'NZ': ('LP1', 'CE1', 'CE2', 1.1611, 0.6778)}, 'PYRM': {'N1': ('LP1', 'C6', 'C2', 1.2376, 0.6648), 'N3': ('LP3', 'C4', 'C2', 1.2376, 0.6648)}, 'IMID': {'NE2': ('LP1', 'CE1', 'CD2', 0.808, 1.384)}, '4MIM': {'NE2': ('LP1', 'CE1', 'CD2', 0.808, 1.384)}, '4MIE': {'ND1': ('LP1', 'CE1', 'CG', 0.808, 1.384)}, 'PUR0': {'N1': ('LP1', 'C6', 'C2', 1.2376, 0.6648), 'N3': ('LP3', 'C4', 'C2', 1.2376, 0.6648), 'N7': ('LP7', 'C5', 'C8', 0.808, 1.384)}, 'PUR1': {'N1': ('LP1', 'C6', 'C2', 1.2376, 0.6648), 'N3': ('LP3', 'C4', 'C2', 1.2376, 0.6648), 'N7': ('LP7', 'C4', 'C8', 0.808, 1.384)}, 'MEOH': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'ETOH': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'PRO1': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'BUO1': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'PRO2': {'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162)}, 'BUO2': {'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162)}, 'PEO1': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'HXO1': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'PEO2': {'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162)}, 'B3MO1': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'CPO1': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'ACET': {'O1': ('C2', 'LP1A', 'LP1B', 0.7229, 1.265), 'O2': ('C2', 'LP2A', 'LP2B', 0.7229, 1.265)}, 'DMP': {'O11': ('O13', 'O12', 'O14', 1.0, 0.6), 'O12': ('O14', 'O11', 'O13', 1.0, 0.6), 'O13': ('P', 'O11', 'O12', 0.6, 1.0), 'O14': ('P', 'O12', 'O11', 0.6, 1.0)}, 'MP_0': {'O2': ('P1', 'LP2A', 'LP2B', 0.76473, 1.16239), 'O3': ('P1', 'LP3A', 'LP3B', 0.76473, 1.16239)}, 'MP_1': {'O2': ('P1', 'LPA', 'LPB', 0.76473, 1.16239)}, 'HP_1': {'O1': ('P1', 'LP1A', 'LP1B', 0.76473, 1.16239), 'O2': ('P1', 'LP2A', 'LP2B', 0.76473, 1.16239)}, 'HP_2': {'O1': ('P1', 'LPA', 'LPB', 0.76473, 1.16239)}, 'ETAM': {'OH1': ('C5', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'CHOL': {'OH1': ('C5', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'ACEH': {'O2': ('C2', 'LP2A', 'LP2B', 0.6968, 1.2194), 'O1': ('C2', 'LP1A', 'LP1B', 0.8108, 1.2162)}, 'MAS': {'O': ('C', 'LP1A', 'LP1B', 0.6968, 1.2194), 'OM': ('C', 'LPMA', 'LPMB', 0.8108, 1.2162)}, 'EAS': {'O': ('C', 'LP1A', 'LP1B', 0.6968, 1.2194), 'OM': ('C', 'LPMA', 'LPMB', 0.8108, 1.2162)}, 'MPRO': {'O': ('C', 'LP1A', 'LP1B', 0.6968, 1.2194), 'OM': ('C', 'LPMA', 'LPMB', 0.8108, 1.2162)}, 'MBU': {'O': ('C', 'LP1A', 'LP1B', 0.6968, 1.2194), 'OM': ('C', 'LPMA', 'LPMB', 0.8108, 1.2162)}, 'FLUB': {'F6': ('C6', 'C1', 'C5', 0.75, 1.125)}, 'MAM1': {'N1': ('C1', 'HN1', 'HN2', 0.85, 1.05)}, 'EAM1': {'N1': ('C1', 'HN1', 'HN2', 0.85, 1.05)}, 'PAM1': {'N1': ('C1', 'HN1', 'HN2', 0.85, 1.05)}, 'PE': {'O1': ('O3', 'O2', 'O4', 1.0, 0.6), 'O2': ('O4', 'O1', 'O3', 1.0, 0.6), 'O3': ('P1', 'O1', 'O2', 0.6, 1.0), 'O4': ('P1', 'O2', 'O1', 0.6, 1.0)}, 'PC': {'O1': ('O3', 'O2', 'O4', 1.0, 0.6), 'O2': ('O4', 'O1', 'O3', 1.0, 0.6), 'O3': ('P1', 'O1', 'O2', 0.6, 1.0), 'O4': ('P1', 'O2', 'O1', 0.6, 1.0)}, 'GLYC': {'O4': ('C5', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O6': ('C5', 'LP6A', 'LP6B', 0.6968, 1.2194), 'O8': ('C9', 'LP8A', 'LP8B', 0.8108, 1.2162), 'O10': ('C9', 'LP1A', 'LP1B', 0.6968, 1.2194)}, 'GLYP': {'O4': ('C5', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O6': ('C5', 'LP6A', 'LP6B', 0.6968, 1.2194), 'O8': ('C9', 'LP8A', 'LP8B', 0.8108, 1.2162), 'O10': ('C9', 'LP1A', 'LP1B', 0.6968, 1.2194), 'OP1': ('OP3', 'OP2', 'OP4', 1.0, 0.6), 'OP2': ('OP4', 'OP1', 'OP3', 1.0, 0.6), 'OP3': ('P1', 'OP1', 'OP2', 0.6, 1.0), 'OP4': ('P1', 'OP2', 'OP1', 0.6, 1.0)}, 'PRPC': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1C', 'LP1D', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)}, 'DMPC': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1C', 'LP1D', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)}, 'DPPC': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1C', 'LP1D', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)}, 'DSPC': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1C', 'LP1D', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)}, 'DOPC': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)}, 'DLPE': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1C', 'LP1D', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)}, 'DPPE': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)}, 'POPC': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)}, 'DOPE': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)}, 'POPE': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)}, 'DLPC': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1C', 'LP1D', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)}}
-patch_anisotropies = {'ACE': {'OY': ('CY', 'LPY1', 'LPY2', 0.82322, 1.14332)}, 'ACP': {'OY': ('CY', 'LPY1', 'LPY2', 0.82322, 1.14332)}, 'NNEU': {'N': ('CA', 'HT1', 'HT2', 0.85, 1.05)}, 'GNNU': {'N': ('CA', 'HT1', 'HT2', 0.85, 1.05)}, 'CTER': {'OT1': ('C', 'LPT1', 'LPT2', 0.7229, 1.265), 'OT2': ('C', 'LPT3', 'LPT4', 0.7229, 1.265)}, 'CTEG': {'OT1': ('C', 'LPT1', 'LPT2', 0.7229, 1.265), 'OT2': ('C', 'LPT3', 'LPT4', 0.7229, 1.265)}, 'CTEP': {'OT1': ('C', 'LPT1', 'LPT2', 0.7229, 1.265), 'OT2': ('C', 'LPT3', 'LPT4', 0.7229, 1.265)}, 'CNEU': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)}, 'CNEG': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)}, 'CNES': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)}, 'CT1': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)}, 'CT1G': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)}, 'ASPP': {'OD1': ('CG', 'LPP1', 'LPP2', 0.6968, 1.2194), 'OD2': ('CG', 'LPP3', 'LPP4', 0.8108, 1.2162)}, 'GLUP': {'OE1': ('CD', 'LPP1', 'LPP2', 0.6968, 1.2194), 'OE2': ('CD', 'LPP3', 'LPP4', 0.8108, 1.2162)}, 'LSN': {'NZ': ('CE', 'HZ1', 'HZ2', 0.85, 1.05)}, 'HS2': {'ND1': ('LPD1', 'CE1', 'CG', 0.808, 1.384)}, 'KAC': {'OH': ('CH', 'LPA', 'LPB', 0.82322, 1.14332)}, 'DACE': {'OY': ('CY', 'LPY1', 'LPY2', 0.82322, 1.14332)}, 'DACP': {'OY': ('CY', 'LPY1', 'LPY2', 0.82322, 1.14332)}, 'DNNEU': {'N': ('CA', 'HT1', 'HT2', 0.85, 1.05)}, 'DGNNU': {'N': ('CA', 'HT1', 'HT2', 0.85, 1.05)}, 'DCTER': {'OT1': ('C', 'LPT1', 'LPT2', 0.7229, 1.265), 'OT2': ('C', 'LPT3', 'LPT4', 0.7229, 1.265)}, 'DCTEG': {'OT1': ('C', 'LPT1', 'LPT2', 0.7229, 1.265), 'OT2': ('C', 'LPT3', 'LPT4', 0.7229, 1.265)}, 'DCTEP': {'OT1': ('C', 'LPT1', 'LPT2', 0.7229, 1.265), 'OT2': ('C', 'LPT3', 'LPT4', 0.7229, 1.265)}, 'DCTES': {'OT1': ('C', 'LPT1', 'LPT2', 0.7229, 1.265), 'OT2': ('C', 'LPT3', 'LPT4', 0.7229, 1.265)}, 'DCNEU': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)}, 'DCNEG': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)}, 'DCNES': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)}, 'DCT1': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)}, 'DCT1G': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)}, 'OMEA': {'O1': ('LPX1', 'LPMA', 'LPMB', 0.8889, 1.2222), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)}, 'OMEB': {'O1': ('LPX1', 'LPMA', 'LPMB', 0.8889, 1.2222), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)}, '1AOME': {'O1': ('LPX1', 'LPMA', 'LPMB', 0.8889, 1.2222), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)}, '1BOME': {'O1': ('LPX1', 'LPMA', 'LPMB', 0.8889, 1.2222), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)}, 'FOMEA': {'O1': ('LPX1', 'LPMA', 'LPMB', 0.8889, 1.2222), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222)}, 'FOMEB': {'O1': ('LPX1', 'LPMA', 'LPMB', 0.8889, 1.2222), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222)}}
-delete_anisotropies = {'OMEA': ['O5'], 'OMEB': ['O5'], '1AOME': ['O5'], '1BOME': ['O5'], 'FOMEA': ['O4'], 'FOMEB': ['O4']}
+residue_anisotropies = {
+    'ALAD': {'OY': ('CY', 'LPY1', 'LPY2', 0.82322, 1.14332), 'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'ALA': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'ARG': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'ASN': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OD1': ('CG', 'LPDA', 'LPDB', 0.88, 1.32)},
+    'ASP': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OD1': ('CG', 'LP1A', 'LP1B', 0.7229, 1.265), 'OD2': ('CG', 'LP2A', 'LP2B', 0.7229, 1.265)},
+    'CYS': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'SG': ('CB', 'LPGA', 'LPGB', 0.88, 1.32)},
+    'GLN': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OE1': ('CD', 'LPEA', 'LPEB', 0.82322, 1.14332)},
+    'GLU': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OE1': ('CD', 'LP1A', 'LP1B', 0.7229, 1.265), 'OE2': ('CD', 'LP2A', 'LP2B', 0.7229, 1.265)},
+    'GLY': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'HSD': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'NE2': ('LPE2', 'CE1', 'CD2', 0.808, 1.384)},
+    'HSE': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'ND1': ('LPD1', 'CE1', 'CG', 0.808, 1.384)},
+    'HSP': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'ILE': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'LEU': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'LYS': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'MET': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'SD': ('CE', 'LP1A', 'LP1B', 0.7808, 1.3662)},
+    'PHE': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'PRO': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'SER': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OG': ('CB', 'LPGA', 'LPGB', 0.8108, 1.2162)},
+    'THR': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OG1': ('CB', 'LPGA', 'LPGB', 0.8108, 1.2162)},
+    'TRP': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'TYR': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OH': ('CZ', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'VAL': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'ALDD': {'OY': ('CY', 'LPY1', 'LPY2', 0.82322, 1.14332), 'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'DALA': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'DARG': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'DASN': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OD1': ('CG', 'LPDA', 'LPDB', 0.88, 1.32)},
+    'DASP': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OD1': ('CG', 'LP1A', 'LP1B', 0.7229, 1.265), 'OD2': ('CG', 'LP2A', 'LP2B', 0.7229, 1.265)},
+    'DCYS': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'SG': ('CB', 'LPGA', 'LPGB', 0.88, 1.32)},
+    'DGLN': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OE1': ('CD', 'LPEA', 'LPEB', 0.82322, 1.14332)},
+    'DGLU': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OE1': ('CD', 'LP1A', 'LP1B', 0.7229, 1.265), 'OE2': ('CD', 'LP2A', 'LP2B', 0.7229, 1.265)},
+    'DGLY': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'DHSD': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'NE2': ('LPE2', 'CE1', 'CD2', 0.808, 1.384)},
+    'DHSE': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'ND1': ('LPD1', 'CE1', 'CG', 0.808, 1.384)},
+    'DHSP': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'DILE': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'DLEU': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'DLYS': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'DMET': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'SD': ('CE', 'LP1A', 'LP1B', 0.7808, 1.3662)},
+    'DPHE': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'DPRO': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'DSER': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OG': ('CB', 'LPGA', 'LPGB', 0.8108, 1.2162)},
+    'DTHR': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OG1': ('CB', 'LPGA', 'LPGB', 0.8108, 1.2162)},
+    'DTRP': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'DTYR': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332), 'OH': ('CZ', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'DVAL': {'O': ('C', 'LPOA', 'LPOB', 0.82322, 1.14332)},
+    'ALLO': {'O1': ('C1', 'LP1A', 'LP1B', 0.85956, 1.13122), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'PSIC': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8665, 1.07246), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'EGLY': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162)},
+    'MGLYOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162)},
+    'MERYOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162)},
+    'DTHROL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162)},
+    'LTHROL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162)},
+    'MRIBOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)},
+    'DARAOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)},
+    'LARAOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)},
+    'MXYLOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)},
+    'MALLOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'DALTOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'LALTOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'DGLUOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'LGLUOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'DMANOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'LMANOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'DGULOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'LGULOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'DIDIOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'LIDIOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'MGALOL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'AGLC': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'BGLC': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'AALT': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'BALT': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'AALL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'BALL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'AGAL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'BGAL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'AGUL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'BGUL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'AIDO': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'BIDO': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'AMAN': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'BMAN': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'ATAL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'BTAL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'ARIB': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)},
+    'BRIB': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)},
+    'AARB': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)},
+    'BARB': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)},
+    'AXYF': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)},
+    'BXYF': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)},
+    'ALYF': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)},
+    'BLYF': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)},
+    'ADEO': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)},
+    'BDEO': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222), 'O5': ('C5', 'LP5A', 'LP5B', 0.8108, 1.2162)},
+    'AFRU': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'BFRU': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162)},
+    'AGALA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O61': ('C6', 'LPT1', 'LPT2', 0.7229, 1.265), 'O62': ('C6', 'LPT3', 'LPT4', 0.7229, 1.265)},
+    'BGALA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O61': ('C6', 'LPT1', 'LPT2', 0.7229, 1.265), 'O62': ('C6', 'LPT3', 'LPT4', 0.7229, 1.265)},
+    'AGLCA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O61': ('C6', 'LPT1', 'LPT2', 0.7229, 1.265), 'O62': ('C6', 'LPT3', 'LPT4', 0.7229, 1.265)},
+    'BGLCA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O61': ('C6', 'LPT1', 'LPT2', 0.7229, 1.265), 'O62': ('C6', 'LPT3', 'LPT4', 0.7229, 1.265)},
+    'AIDOA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O61': ('C6', 'LPT1', 'LPT2', 0.7229, 1.265), 'O62': ('C6', 'LPT3', 'LPT4', 0.7229, 1.265)},
+    'BIDOA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O61': ('C6', 'LPT1', 'LPT2', 0.7229, 1.265), 'O62': ('C6', 'LPT3', 'LPT4', 0.7229, 1.265)},
+    'AGLCNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)},
+    'BGLCNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)},
+    'AGALNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)},
+    'BGALNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)},
+    'AMANNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)},
+    'BMANNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O6': ('C6', 'LP6A', 'LP6B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)},
+    'AXYL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)},
+    'BXYL': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)},
+    'AFUC': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)},
+    'BFUC': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)},
+    'ARHM': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)},
+    'BRHM': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)},
+    'AQUI': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)},
+    'BQUI': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)},
+    'ARHMNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)},
+    'BRHMNA': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162), 'O3': ('C3', 'LP3A', 'LP3B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332)},
+    'ANE5AC': {'O11': ('C1', 'LPT1', 'LPT2', 0.7229, 1.265), 'O12': ('C1', 'LPT3', 'LPT4', 0.7229, 1.265), 'O6': ('LPX6', 'LP6A', 'LP6B', 0.8889, 1.2222), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332), 'O7': ('C7', 'LP7A', 'LP7B', 0.8108, 1.2162), 'O8': ('C8', 'LP8A', 'LP8B', 0.8108, 1.2162), 'O9': ('C9', 'LP9A', 'LP9B', 0.8108, 1.2162)},
+    'BNE5AC': {'O11': ('C1', 'LPT1', 'LPT2', 0.7229, 1.265), 'O12': ('C1', 'LPT3', 'LPT4', 0.7229, 1.265), 'O6': ('LPX6', 'LP6A', 'LP6B', 0.8889, 1.2222), 'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162), 'O4': ('C4', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O': ('C', 'LPY1', 'LPY2', 0.82322, 1.14332), 'O7': ('C7', 'LP7A', 'LP7B', 0.8108, 1.2162), 'O8': ('C8', 'LP8A', 'LP8B', 0.8108, 1.2162), 'O9': ('C9', 'LP9A', 'LP9B', 0.8108, 1.2162)},
+    'AALD': {'O': ('C', 'LPA', 'LPB', 0.85956, 1.13122)},
+    'PALD': {'O': ('C', 'LPA', 'LPB', 0.85956, 1.13122)},
+    'BALD': {'O': ('C', 'LPA', 'LPB', 0.85956, 1.13122)},
+    'IBLD': {'O': ('C', 'LPA', 'LPB', 0.85956, 1.13122)},
+    'ACO': {'O1': ('C1', 'LPA', 'LPB', 0.8665, 1.07246)},
+    'BTON': {'O1': ('C1', 'LPA', 'LPB', 0.8665, 1.07246)},
+    'FORM': {'O': ('C', 'LPA', 'LPB', 0.819, 1.183), 'N': ('C', 'HC', 'HT', 0.796, 1.109)},
+    'ACEM': {'O': ('C', 'LPA', 'LPB', 0.82322, 1.14332)},
+    'NMA': {'O': ('C', 'LPA', 'LPB', 0.82322, 1.14332)},
+    'NEA': {'O': ('C', 'LPA', 'LPB', 0.82322, 1.14332)},
+    'NPA': {'O': ('C', 'LPA', 'LPB', 0.82322, 1.14332)},
+    'DMA': {'O': ('C', 'LPA', 'LPB', 0.82322, 1.14332)},
+    'THF': {'O1': ('LPX', 'LP1A', 'LP1B', 0.8889, 1.2222)},
+    'TF2M': {'O1': ('LPX', 'LP1A', 'LP1B', 0.8889, 1.2222)},
+    'THP': {'O1': ('LPX', 'LP1A', 'LP1B', 0.8889, 1.2222)},
+    'DIOX': {'O1': ('LPX', 'LP1A', 'LP1B', 0.8889, 1.2222), 'O3': ('LPX2', 'LP2A', 'LP2B', 0.8889, 1.2222)},
+    'DMEE': {'O2': ('LPX', 'LP2A', 'LP2B', 0.8889, 1.2222)},
+    'MEET': {'O3': ('LPX', 'LP3A', 'LP3B', 0.8889, 1.2222)},
+    'DEET': {'O3': ('LPX', 'LP3A', 'LP3B', 0.8889, 1.2222)},
+    'DME': {'O2': ('LPX2', 'LP2A', 'LP2B', 0.8889, 1.2222), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)},
+    'MPET': {'O2': ('LPX', 'LP2A', 'LP2B', 0.8889, 1.2222)},
+    'MBET': {'O2': ('LPX', 'LP2A', 'LP2B', 0.8889, 1.2222)},
+    'EPET': {'O3': ('LPX', 'LP3A', 'LP3B', 0.8889, 1.2222)},
+    'MESH': {'S1': ('C1', 'LP1A', 'LP1B', 0.88, 1.32)},
+    'ETSH': {'S1': ('C1', 'LP1A', 'LP1B', 0.88, 1.32)},
+    'PRSH': {'S1': ('C1', 'LP1A', 'LP1B', 0.88, 1.32)},
+    'BUSH': {'S1': ('C1', 'LP1A', 'LP1B', 0.88, 1.32)},
+    'DMS': {'S1': ('C1', 'LP1A', 'LP1B', 0.7808, 1.3662)},
+    'EMS': {'S1': ('C1', 'LP1A', 'LP1B', 0.7808, 1.3662)},
+    'DMDS': {'S1': ('C1', 'LP1A', 'LP1B', 0.9208, 1.0102), 'S2': ('C2', 'LP2A', 'LP2B', 0.9208, 1.0102)},
+    'PHEN': {'OH': ('CZ', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'CRES': {'OZ': ('CZ', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'PYR': {'NZ': ('LP1', 'CE1', 'CE2', 1.1611, 0.6778)},
+    'PYRM': {'N1': ('LP1', 'C6', 'C2', 1.2376, 0.6648), 'N3': ('LP3', 'C4', 'C2', 1.2376, 0.6648)},
+    'IMID': {'NE2': ('LP1', 'CE1', 'CD2', 0.808, 1.384)},
+    '4MIM': {'NE2': ('LP1', 'CE1', 'CD2', 0.808, 1.384)},
+    '4MIE': {'ND1': ('LP1', 'CE1', 'CG', 0.808, 1.384)},
+    'PUR0': {'N1': ('LP1', 'C6', 'C2', 1.2376, 0.6648), 'N3': ('LP3', 'C4', 'C2', 1.2376, 0.6648), 'N7': ('LP7', 'C5', 'C8', 0.808, 1.384)},
+    'PUR1': {'N1': ('LP1', 'C6', 'C2', 1.2376, 0.6648), 'N3': ('LP3', 'C4', 'C2', 1.2376, 0.6648), 'N7': ('LP7', 'C4', 'C8', 0.808, 1.384)},
+    'MEOH': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'ETOH': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'PRO1': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'BUO1': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'PRO2': {'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162)},
+    'BUO2': {'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162)},
+    'PEO1': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'HXO1': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'PEO2': {'O2': ('C2', 'LP2A', 'LP2B', 0.8108, 1.2162)},
+    'B3MO1': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'CPO1': {'O1': ('C1', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'ACET': {'O1': ('C2', 'LP1A', 'LP1B', 0.7229, 1.265), 'O2': ('C2', 'LP2A', 'LP2B', 0.7229, 1.265)},
+    'DMP': {'O11': ('O13', 'O12', 'O14', 1.0, 0.6), 'O12': ('O14', 'O11', 'O13', 1.0, 0.6), 'O13': ('P', 'O11', 'O12', 0.6, 1.0), 'O14': ('P', 'O12', 'O11', 0.6, 1.0)},
+    'MP_0': {'O2': ('P1', 'LP2A', 'LP2B', 0.76473, 1.16239), 'O3': ('P1', 'LP3A', 'LP3B', 0.76473, 1.16239)},
+    'MP_1': {'O2': ('P1', 'LPA', 'LPB', 0.76473, 1.16239)},
+    'HP_1': {'O1': ('P1', 'LP1A', 'LP1B', 0.76473, 1.16239), 'O2': ('P1', 'LP2A', 'LP2B', 0.76473, 1.16239)},
+    'HP_2': {'O1': ('P1', 'LPA', 'LPB', 0.76473, 1.16239)},
+    'ETAM': {'OH1': ('C5', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'CHOL': {'OH1': ('C5', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'ACEH': {'O2': ('C2', 'LP2A', 'LP2B', 0.6968, 1.2194), 'O1': ('C2', 'LP1A', 'LP1B', 0.8108, 1.2162)},
+    'MAS': {'O': ('C', 'LP1A', 'LP1B', 0.6968, 1.2194), 'OM': ('C', 'LPMA', 'LPMB', 0.8108, 1.2162)},
+    'EAS': {'O': ('C', 'LP1A', 'LP1B', 0.6968, 1.2194), 'OM': ('C', 'LPMA', 'LPMB', 0.8108, 1.2162)},
+    'MPRO': {'O': ('C', 'LP1A', 'LP1B', 0.6968, 1.2194), 'OM': ('C', 'LPMA', 'LPMB', 0.8108, 1.2162)},
+    'MBU': {'O': ('C', 'LP1A', 'LP1B', 0.6968, 1.2194), 'OM': ('C', 'LPMA', 'LPMB', 0.8108, 1.2162)},
+    'FLUB': {'F6': ('C6', 'C1', 'C5', 0.75, 1.125)},
+    'MAM1': {'N1': ('C1', 'HN1', 'HN2', 0.85, 1.05)},
+    'EAM1': {'N1': ('C1', 'HN1', 'HN2', 0.85, 1.05)},
+    'PAM1': {'N1': ('C1', 'HN1', 'HN2', 0.85, 1.05)},
+    'PE': {'O1': ('O3', 'O2', 'O4', 1.0, 0.6), 'O2': ('O4', 'O1', 'O3', 1.0, 0.6), 'O3': ('P1', 'O1', 'O2', 0.6, 1.0), 'O4': ('P1', 'O2', 'O1', 0.6, 1.0)},
+    'PC': {'O1': ('O3', 'O2', 'O4', 1.0, 0.6), 'O2': ('O4', 'O1', 'O3', 1.0, 0.6), 'O3': ('P1', 'O1', 'O2', 0.6, 1.0), 'O4': ('P1', 'O2', 'O1', 0.6, 1.0)},
+    'GLYC': {'O4': ('C5', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O6': ('C5', 'LP6A', 'LP6B', 0.6968, 1.2194), 'O8': ('C9', 'LP8A', 'LP8B', 0.8108, 1.2162), 'O10': ('C9', 'LP1A', 'LP1B', 0.6968, 1.2194)},
+    'GLYP': {'O4': ('C5', 'LP4A', 'LP4B', 0.8108, 1.2162), 'O6': ('C5', 'LP6A', 'LP6B', 0.6968, 1.2194), 'O8': ('C9', 'LP8A', 'LP8B', 0.8108, 1.2162), 'O10': ('C9', 'LP1A', 'LP1B', 0.6968, 1.2194), 'OP1': ('OP3', 'OP2', 'OP4', 1.0, 0.6), 'OP2': ('OP4', 'OP1', 'OP3', 1.0, 0.6), 'OP3': ('P1', 'OP1', 'OP2', 0.6, 1.0), 'OP4': ('P1', 'OP2', 'OP1', 0.6, 1.0)},
+    'PRPC': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1C', 'LP1D', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)},
+    'DMPC': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1C', 'LP1D', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)},
+    'DPPC': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1C', 'LP1D', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)},
+    'DSPC': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1C', 'LP1D', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)},
+    'DOPC': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)},
+    'DLPE': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1C', 'LP1D', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)},
+    'DPPE': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)},
+    'POPC': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)},
+    'DOPE': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)},
+    'POPE': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)},
+    'DLPC': {'O22': ('C21', 'LP1A', 'LP1B', 0.6968, 1.2194), 'O32': ('C31', 'LP1C', 'LP1D', 0.6968, 1.2194), 'O21': ('C21', 'LPMA', 'LPMB', 0.8108, 1.2162), 'O31': ('C31', 'LPMC', 'LPMD', 0.8108, 1.2162), 'O12': ('O13', 'O11', 'O14', 1.0, 0.6), 'O11': ('O14', 'O12', 'O13', 1.0, 0.6), 'O13': ('P', 'O12', 'O11', 0.6, 1.0), 'O14': ('P', 'O11', 'O12', 0.6, 1.0)},
+}
+patch_anisotropies = {
+    'ACE': {'OY': ('CY', 'LPY1', 'LPY2', 0.82322, 1.14332)},
+    'ACP': {'OY': ('CY', 'LPY1', 'LPY2', 0.82322, 1.14332)},
+    'NNEU': {'N': ('CA', 'HT1', 'HT2', 0.85, 1.05)},
+    'GNNU': {'N': ('CA', 'HT1', 'HT2', 0.85, 1.05)},
+    'CTER': {'OT1': ('C', 'LPT1', 'LPT2', 0.7229, 1.265), 'OT2': ('C', 'LPT3', 'LPT4', 0.7229, 1.265)},
+    'CTEG': {'OT1': ('C', 'LPT1', 'LPT2', 0.7229, 1.265), 'OT2': ('C', 'LPT3', 'LPT4', 0.7229, 1.265)},
+    'CTEP': {'OT1': ('C', 'LPT1', 'LPT2', 0.7229, 1.265), 'OT2': ('C', 'LPT3', 'LPT4', 0.7229, 1.265)},
+    'CNEU': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)},
+    'CNEG': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)},
+    'CT1': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)},
+    'CT1G': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)},
+    'ASPP': {'OD1': ('CG', 'LPP1', 'LPP2', 0.6968, 1.2194), 'OD2': ('CG', 'LPP3', 'LPP4', 0.8108, 1.2162)},
+    'GLUP': {'OE1': ('CD', 'LPP1', 'LPP2', 0.6968, 1.2194), 'OE2': ('CD', 'LPP3', 'LPP4', 0.8108, 1.2162)},
+    'LSN': {'NZ': ('CE', 'HZ1', 'HZ2', 0.85, 1.05)},
+    'HS2': {'ND1': ('LPD1', 'CE1', 'CG', 0.808, 1.384)},
+    'KAC': {'OH': ('CH', 'LPA', 'LPB', 0.82322, 1.14332)},
+    'DACE': {'OY': ('CY', 'LPY1', 'LPY2', 0.82322, 1.14332)},
+    'DACP': {'OY': ('CY', 'LPY1', 'LPY2', 0.82322, 1.14332)},
+    'DNNEU': {'N': ('CA', 'HT1', 'HT2', 0.85, 1.05)},
+    'DGNNU': {'N': ('CA', 'HT1', 'HT2', 0.85, 1.05)},
+    'DCTER': {'OT1': ('C', 'LPT1', 'LPT2', 0.7229, 1.265), 'OT2': ('C', 'LPT3', 'LPT4', 0.7229, 1.265)},
+    'DCTEG': {'OT1': ('C', 'LPT1', 'LPT2', 0.7229, 1.265), 'OT2': ('C', 'LPT3', 'LPT4', 0.7229, 1.265)},
+    'DCTEP': {'OT1': ('C', 'LPT1', 'LPT2', 0.7229, 1.265), 'OT2': ('C', 'LPT3', 'LPT4', 0.7229, 1.265)},
+    'DCTES': {'OT1': ('C', 'LPT1', 'LPT2', 0.7229, 1.265), 'OT2': ('C', 'LPT3', 'LPT4', 0.7229, 1.265)},
+    'DCNEU': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)},
+    'DCNEG': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)},
+    'DCNES': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)},
+    'DCT1': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)},
+    'DCT1G': {'OT1': ('C', 'LPT1', 'LPT2', 0.6968, 1.2194), 'OT2': ('C', 'LPT3', 'LPT4', 0.8108, 1.2162)},
+    'OMEA': {'O1': ('LPX1', 'LPMA', 'LPMB', 0.8889, 1.2222), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)},
+    'OMEB': {'O1': ('LPX1', 'LPMA', 'LPMB', 0.8889, 1.2222), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)},
+    '1AOME': {'O1': ('LPX1', 'LPMA', 'LPMB', 0.8889, 1.2222), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)},
+    '1BOME': {'O1': ('LPX1', 'LPMA', 'LPMB', 0.8889, 1.2222), 'O5': ('LPX5', 'LP5A', 'LP5B', 0.8889, 1.2222)},
+    'FOMEA': {'O1': ('LPX1', 'LPMA', 'LPMB', 0.8889, 1.2222), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222)},
+    'FOMEB': {'O1': ('LPX1', 'LPMA', 'LPMB', 0.8889, 1.2222), 'O4': ('LPX4', 'LP4A', 'LP4B', 0.8889, 1.2222)},
+}
+delete_anisotropies = {
+    'OMEA': ['O5'],
+    'OMEB': ['O5'],
+    '1AOME': ['O5'],
+    '1BOME': ['O5'],
+    'FOMEA': ['O4'],
+    'FOMEB': ['O4'],
+}
+
+residue_order = {
+    'ALAD': 0,
+    'ALA': 1,
+    'ARG': 2,
+    'ASN': 3,
+    'ASP': 4,
+    'CYS': 5,
+    'GLN': 6,
+    'GLU': 7,
+    'GLY': 8,
+    'HSD': 9,
+    'HSE': 10,
+    'HSP': 11,
+    'ILE': 12,
+    'LEU': 13,
+    'LYS': 14,
+    'MET': 15,
+    'PHE': 16,
+    'PRO': 17,
+    'SER': 18,
+    'THR': 19,
+    'TRP': 20,
+    'TYR': 21,
+    'VAL': 22,
+    'ALDD': 23,
+    'DALA': 24,
+    'DARG': 25,
+    'DASN': 26,
+    'DASP': 27,
+    'DCYS': 28,
+    'DGLN': 29,
+    'DGLU': 30,
+    'DGLY': 31,
+    'DHSD': 32,
+    'DHSE': 33,
+    'DHSP': 34,
+    'DILE': 35,
+    'DLEU': 36,
+    'DLYS': 37,
+    'DMET': 38,
+    'DPHE': 39,
+    'DPRO': 40,
+    'DSER': 41,
+    'DTHR': 42,
+    'DTRP': 43,
+    'DTYR': 44,
+    'DVAL': 45,
+    'ALLO': 46,
+    'PSIC': 47,
+    'EGLY': 48,
+    'MGLYOL': 49,
+    'MERYOL': 50,
+    'DTHROL': 51,
+    'LTHROL': 52,
+    'MRIBOL': 53,
+    'DARAOL': 54,
+    'LARAOL': 55,
+    'MXYLOL': 56,
+    'MALLOL': 57,
+    'DALTOL': 58,
+    'LALTOL': 59,
+    'DGLUOL': 60,
+    'LGLUOL': 61,
+    'DMANOL': 62,
+    'LMANOL': 63,
+    'DGULOL': 64,
+    'LGULOL': 65,
+    'DIDIOL': 66,
+    'LIDIOL': 67,
+    'MGALOL': 68,
+    'AGLC': 69,
+    'BGLC': 70,
+    'AALT': 71,
+    'BALT': 72,
+    'AALL': 73,
+    'BALL': 74,
+    'AGAL': 75,
+    'BGAL': 76,
+    'AGUL': 77,
+    'BGUL': 78,
+    'AIDO': 79,
+    'BIDO': 80,
+    'AMAN': 81,
+    'BMAN': 82,
+    'ATAL': 83,
+    'BTAL': 84,
+    'ARIB': 85,
+    'BRIB': 86,
+    'AARB': 87,
+    'BARB': 88,
+    'AXYF': 89,
+    'BXYF': 90,
+    'ALYF': 91,
+    'BLYF': 92,
+    'ADEO': 93,
+    'BDEO': 94,
+    'AFRU': 95,
+    'BFRU': 96,
+    'AGALA': 97,
+    'BGALA': 98,
+    'AGLCA': 99,
+    'BGLCA': 100,
+    'AIDOA': 101,
+    'BIDOA': 102,
+    'AGLCNA': 103,
+    'BGLCNA': 104,
+    'AGALNA': 105,
+    'BGALNA': 106,
+    'AMANNA': 107,
+    'BMANNA': 108,
+    'AXYL': 109,
+    'BXYL': 110,
+    'AFUC': 111,
+    'BFUC': 112,
+    'ARHM': 113,
+    'BRHM': 114,
+    'AQUI': 115,
+    'BQUI': 116,
+    'ARHMNA': 117,
+    'BRHMNA': 118,
+    'ANE5AC': 119,
+    'BNE5AC': 120,
+    'AALD': 121,
+    'PALD': 122,
+    'BALD': 123,
+    'IBLD': 124,
+    'ACO': 125,
+    'BTON': 126,
+    'FORM': 127,
+    'ACEM': 128,
+    'NMA': 129,
+    'NEA': 130,
+    'NPA': 131,
+    'DMA': 132,
+    'THF': 133,
+    'TF2M': 134,
+    'THP': 135,
+    'DIOX': 136,
+    'DMEE': 137,
+    'MEET': 138,
+    'DEET': 139,
+    'DME': 140,
+    'MPET': 141,
+    'MBET': 142,
+    'EPET': 143,
+    'MESH': 144,
+    'ETSH': 145,
+    'PRSH': 146,
+    'BUSH': 147,
+    'DMS': 148,
+    'EMS': 149,
+    'DMDS': 150,
+    'PHEN': 151,
+    'CRES': 152,
+    'PYR': 153,
+    'PYRM': 154,
+    'IMID': 155,
+    '4MIM': 156,
+    '4MIE': 157,
+    'PUR0': 158,
+    'PUR1': 159,
+    'MEOH': 160,
+    'ETOH': 161,
+    'PRO1': 162,
+    'BUO1': 163,
+    'PRO2': 164,
+    'BUO2': 165,
+    'PEO1': 166,
+    'HXO1': 167,
+    'PEO2': 168,
+    'B3MO1': 169,
+    'CPO1': 170,
+    'ACET': 171,
+    'DMP': 172,
+    'MP_0': 173,
+    'MP_1': 174,
+    'HP_1': 175,
+    'HP_2': 176,
+    'ETAM': 177,
+    'CHOL': 178,
+    'ACEH': 179,
+    'MAS': 180,
+    'EAS': 181,
+    'MPRO': 182,
+    'MBU': 183,
+    'FLUB': 184,
+    'MAM1': 185,
+    'EAM1': 186,
+    'PAM1': 187,
+    'PE': 188,
+    'PC': 189,
+    'GLYC': 190,
+    'GLYP': 191,
+    'PRPC': 192,
+    'DMPC': 193,
+    'DPPC': 194,
+    'DSPC': 195,
+    'DOPC': 196,
+    'DLPE': 197,
+    'DPPE': 198,
+    'POPC': 199,
+    'DOPE': 200,
+    'POPE': 201,
+    'DLPC': 202,
+}
+patch_order = {
+    'ACE': 0,
+    'ACP': 1,
+    'NNEU': 2,
+    'GNNU': 3,
+    'CTER': 4,
+    'CTEG': 5,
+    'CTEP': 6,
+    'CNEU': 7,
+    'CNEG': 8,
+    'CT1': 9,
+    'CT1G': 10,
+    'ASPP': 11,
+    'GLUP': 12,
+    'LSN': 13,
+    'HS2': 14,
+    'KAC': 15,
+    'DACE': 16,
+    'DACP': 17,
+    'DNNEU': 18,
+    'DGNNU': 19,
+    'DCTER': 20,
+    'DCTEG': 21,
+    'DCTEP': 22,
+    'DCTES': 23,
+    'DCNEU': 24,
+    'DCNEG': 25,
+    'DCNES': 26,
+    'DCT1': 27,
+    'DCT1G': 28,
+    'OMEA': 29,
+    'OMEB': 30,
+    '1AOME': 31,
+    '1BOME': 32,
+    'FOMEA': 33,
+    'FOMEB': 34,
+}
+
+def extract_atom_name(raw_atom_name, templates):
+    # Process Drude particles.
+    atom_name_prefix = ""
+    if raw_atom_name.startswith("Drude-"):
+        raw_atom_name = raw_atom_name[len("Drude-"):]
+        atom_name_prefix = "D"
 
-residue_order = {'ALAD': 0, 'ALA': 1, 'ARG': 2, 'ASN': 3, 'ASP': 4, 'CYS': 5, 'GLN': 6, 'GLU': 7, 'GLY': 8, 'HSD': 9, 'HSE': 10, 'HSP': 11, 'ILE': 12, 'LEU': 13, 'LYS': 14, 'MET': 15, 'PHE': 16, 'PRO': 17, 'SER': 18, 'THR': 19, 'TRP': 20, 'TYR': 21, 'VAL': 22, 'ALDD': 23, 'DALA': 24, 'DARG': 25, 'DASN': 26, 'DASP': 27, 'DCYS': 28, 'DGLN': 29, 'DGLU': 30, 'DGLY': 31, 'DHSD': 32, 'DHSE': 33, 'DHSP': 34, 'DILE': 35, 'DLEU': 36, 'DLYS': 37, 'DMET': 38, 'DPHE': 39, 'DPRO': 40, 'DSER': 41, 'DTHR': 42, 'DTRP': 43, 'DTYR': 44, 'DVAL': 45, 'ALLO': 46, 'PSIC': 47, 'EGLY': 48, 'MGLYOL': 49, 'MERYOL': 50, 'DTHROL': 51, 'LTHROL': 52, 'MRIBOL': 53, 'DARAOL': 54, 'LARAOL': 55, 'MXYLOL': 56, 'MALLOL': 57, 'DALTOL': 58, 'LALTOL': 59, 'DGLUOL': 60, 'LGLUOL': 61, 'DMANOL': 62, 'LMANOL': 63, 'DGULOL': 64, 'LGULOL': 65, 'DIDIOL': 66, 'LIDIOL': 67, 'MGALOL': 68, 'AGLC': 69, 'BGLC': 70, 'AALT': 71, 'BALT': 72, 'AALL': 73, 'BALL': 74, 'AGAL': 75, 'BGAL': 76, 'AGUL': 77, 'BGUL': 78, 'AIDO': 79, 'BIDO': 80, 'AMAN': 81, 'BMAN': 82, 'ATAL': 83, 'BTAL': 84, 'ARIB': 85, 'BRIB': 86, 'AARB': 87, 'BARB': 88, 'AXYF': 89, 'BXYF': 90, 'ALYF': 91, 'BLYF': 92, 'ADEO': 93, 'BDEO': 94, 'AFRU': 95, 'BFRU': 96, 'AGALA': 97, 'BGALA': 98, 'AGLCA': 99, 'BGLCA': 100, 'AIDOA': 101, 'BIDOA': 102, 'AGLCNA': 103, 'BGLCNA': 104, 'AGALNA': 105, 'BGALNA': 106, 'AMANNA': 107, 'BMANNA': 108, 'AXYL': 109, 'BXYL': 110, 'AFUC': 111, 'BFUC': 112, 'ARHM': 113, 'BRHM': 114, 'AQUI': 115, 'BQUI': 116, 'ARHMNA': 117, 'BRHMNA': 118, 'ANE5AC': 119, 'BNE5AC': 120, 'AALD': 121, 'PALD': 122, 'BALD': 123, 'IBLD': 124, 'ACO': 125, 'BTON': 126, 'FORM': 127, 'ACEM': 128, 'NMA': 129, 'NEA': 130, 'NPA': 131, 'DMA': 132, 'THF': 133, 'TF2M': 134, 'THP': 135, 'DIOX': 136, 'DMEE': 137, 'MEET': 138, 'DEET': 139, 'DME': 140, 'MPET': 141, 'MBET': 142, 'EPET': 143, 'MESH': 144, 'ETSH': 145, 'PRSH': 146, 'BUSH': 147, 'DMS': 148, 'EMS': 149, 'DMDS': 150, 'PHEN': 151, 'CRES': 152, 'PYR': 153, 'PYRM': 154, 'IMID': 155, '4MIM': 156, '4MIE': 157, 'PUR0': 158, 'PUR1': 159, 'MEOH': 160, 'ETOH': 161, 'PRO1': 162, 'BUO1': 163, 'PRO2': 164, 'BUO2': 165, 'PEO1': 166, 'HXO1': 167, 'PEO2': 168, 'B3MO1': 169, 'CPO1': 170, 'ACET': 171, 'DMP': 172, 'MP_0': 173, 'MP_1': 174, 'HP_1': 175, 'HP_2': 176, 'ETAM': 177, 'CHOL': 178, 'ACEH': 179, 'MAS': 180, 'EAS': 181, 'MPRO': 182, 'MBU': 183, 'FLUB': 184, 'MAM1': 185, 'EAM1': 186, 'PAM1': 187, 'PE': 188, 'PC': 189, 'GLYC': 190, 'GLYP': 191, 'PRPC': 192, 'DMPC': 193, 'DPPC': 194, 'DSPC': 195, 'DOPC': 196, 'DLPE': 197, 'DPPE': 198, 'POPC': 199, 'DOPE': 200, 'POPE': 201, 'DLPC': 202}
-patch_order = {'ACE': 0, 'ACP': 1, 'NNEU': 2, 'GNNU': 3, 'CTER': 4, 'CTEG': 5, 'CTEP': 6, 'CNEU': 7, 'CNEG': 8, 'CNES': 9, 'CT1': 10, 'CT1G': 11, 'ASPP': 12, 'GLUP': 13, 'LSN': 14, 'HS2': 15, 'KAC': 16, 'DACE': 17, 'DACP': 18, 'DNNEU': 19, 'DGNNU': 20, 'DCTER': 21, 'DCTEG': 22, 'DCTEP': 23, 'DCTES': 24, 'DCNEU': 25, 'DCNEG': 26, 'DCNES': 27, 'DCT1': 28, 'DCT1G': 29, 'OMEA': 30, 'OMEB': 31, '1AOME': 32, '1BOME': 33, 'FOMEA': 34, 'FOMEB': 35}
+    # Return None to indicate an atom without template name information.
+    atom_name_parts = raw_atom_name.rsplit("-", maxsplit=1)
+    if len(atom_name_parts) &lt; 2:
+        return None
+    templates.add(atom_name_parts[0])
+    return f"{atom_name_prefix}{atom_name_parts[1]}"
 
 residue_data = []
 
-for residue in topology.residues():
-    # Extract the residue or patch names and atom names from the atom type names.
-    templates = []
-    atom_names = []
-    for atom in residue.atoms():
-        raw_atom_name = data.atomType[atom]
-        atom_is_drude = raw_atom_name.startswith("Drude-")
-        if atom_is_drude:
-            atom_name_parts = raw_atom_name[len("Drude-"):].rsplit("-", maxsplit=1)
-            atom_names.append(f"D{atom_name_parts[1]}")
-        else:
-            atom_name_parts = raw_atom_name.rsplit("-", maxsplit=1)
-            atom_names.append(atom_name_parts[1])
-        templates.append(atom_name_parts[0])
+for residue_index, residue in enumerate(topology.residues()):
+    # Extract the residue or patch names and atom names.
+    template_data = templateForResidue[residue_index]
+    templates = set()
+    if template_data is None:
+        # Multi-residue patch; fall back to parsing atom names because OpenMM
+        # leaves None in templateForResidue in this case.
+        atom_names = []
+        skip_residue = False
+        for atom in residue.atoms():
+            atom_name = extract_atom_name(data.atomType[atom], templates)
+            if atom_name is None:
+                # Skip residues containing atoms without template name data
+                # (they might be from, e.g., another solvent force field file).
+                skip_residue = True
+                break
+            atom_names.append(atom_name)
+        if skip_residue:
+            residue_data.append(([], [], []))
+            continue
+    else:
+        # Extract names from template name.
+        for template_index, template_name in enumerate(template_data.name.split("-")):
+            if template_index:
+                # Patch name.
+                templates.add(template_name.rsplit("_", maxsplit=1)[0])
+            else:
+                # Residue name.
+                templates.add(template_name)
+        atom_names = [template_data.atoms[data.atomTemplateIndexes[atom]].name for atom in residue.atoms()]
 
     # Get all unique residue or patch names that have anisotropies.
-    templates = set(templates)
     residue_templates = sorted(
         (template for template in templates if template in residue_anisotropies), key=residue_order.get
     )
diff --git a/wrappers/python/setup.py b/wrappers/python/setup.py
index 1dc49672c0..ca26e66a54 100644
--- a/wrappers/python/setup.py
+++ b/wrappers/python/setup.py
@@ -153,7 +153,7 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
                                           "openmm.app.internal.pdbx.writer"]
     setupKeywords["data_files"]        = []
     setupKeywords["package_data"]      = {"openmm" : [],
-                                          "openmm.app" : ['data/*.xml', 'data/*.pdb', 'data/amber14/*.xml', 'data/amber19/*.xml', 'data/charmm36/*.xml', 'data/implicit/*.xml'],
+                                          "openmm.app" : ['data/*.xml', 'data/*.pdb', 'data/amber14/*.xml', 'data/amber19/*.xml', 'data/charmm36/*.xml', 'data/charmm36_2024/*.xml', 'data/implicit/*.xml'],
                                           "openmm.app.internal" : []}
     setupKeywords["install_requires"]  = ["numpy"]
     setupKeywords["platforms"]         = ["Linux", "Mac OS X", "Windows"]


Test patch:
diff --git a/wrappers/python/tests/TestForceField.py b/wrappers/python/tests/TestForceField.py
index fe32e92def..2a758df4aa 100644
--- a/wrappers/python/tests/TestForceField.py
+++ b/wrappers/python/tests/TestForceField.py
@@ -1386,6 +1386,66 @@ def test_IdenticalTemplates(self):
 END"""))
         # If the check is not done correctly, this will throw an exception.
         ff.createSystem(pdb.topology)
+    
+    def test_CharmmLoad(self):
+        """Tests that the CHARMM force fields are capable of parameterizing systems."""
+
+        charmm_models = ("charmm36", "charmm36_2024")
+        water_models_3 = ("water", "spce", "tip3p-pme-b", "tip3p-pme-f")
+        water_models_4 = ("tip4p2005", "tip4pew")
+        water_models_5 = ("tip5p", "tip5pew")
+
+        # Checks that the numbers of various types of terms in a system matches expected counts.
+        def check_system(system, particle_count, site_count, constraint_count, bond_count, angle_count, cmap_count, exception_count, override_count, drude_count, screen_count):
+            self.assertEqual(particle_count, system.getNumParticles())
+            self.assertEqual(site_count, sum([1 for index in range(system.getNumParticles()) if system.isVirtualSite(index)]))
+            self.assertEqual(constraint_count, system.getNumConstraints())
+            self.assertEqual(bond_count, sum([force.getNumBonds() for force in system.getForces() if isinstance(force, HarmonicBondForce)]))
+            self.assertEqual(angle_count, sum([force.getNumAngles() for force in system.getForces() if isinstance(force, HarmonicAngleForce)]))
+            self.assertEqual(cmap_count, sum([force.getNumTorsions() for force in system.getForces() if isinstance(force, CMAPTorsionForce)]))
+            self.assertEqual(exception_count, sum([force.getNumExceptions() for force in system.getForces() if isinstance(force, NonbondedForce)]))
+            self.assertEqual(override_count, sum([force.getNumBonds() for force in system.getForces() if isinstance(force, CustomBondForce)]))
+            self.assertEqual(drude_count, sum([force.getNumParticles() for force in system.getForces() if isinstance(force, DrudeForce)]))
+            self.assertEqual(screen_count, sum([force.getNumScreenedPairs() for force in system.getForces() if isinstance(force, DrudeForce)]))
+
+        # Standard 20 amino acids including N- and C-terminal variants.
+        pdb_20aa = PDBFile("systems/test_charmm_20aa.pdb")
+        for charmm_model in charmm_models:
+            check_system(ForceField(f"{charmm_model}.xml").createSystem(pdb_20aa.topology), 1032, 0, 0, 1937, 1833, 20, 5390, 2527, 0, 0)
+
+        # Standard 20 amino acids including N- and C-terminal variants (Drude).
+        pdb_20aa_drude = PDBFile("systems/test_charmm_20aa_drude.pdb")
+        for drude_model in ("charmm_polar_2019", "charmm_polar_2023"):
+            check_system(ForceField(f"{drude_model}.xml").createSystem(pdb_20aa_drude.topology), 1794, 241, 0, 2106, 1833, 20, 18162, 7434, 521, 1203)
+
+        # Peptide in water with ions.
+        pdb_peptide_3 = PDBFile("systems/test_charmm_peptide_3.pdb")
+        pdb_peptide_4 = PDBFile("systems/test_charmm_peptide_4.pdb")
+        pdb_peptide_5 = PDBFile("systems/test_charmm_peptide_5.pdb")
+        for charmm_model in charmm_models:
+            for water_model in water_models_3:
+                check_system(ForceField(f"{charmm_model}.xml", f"{charmm_model}/{water_model}.xml").createSystem(pdb_peptide_3.topology), 1136, 0, 984, 234, 249, 8, 1727, 353, 0, 0)
+            for water_model in water_models_4:
+                check_system(ForceField(f"{charmm_model}.xml", f"{charmm_model}/{water_model}.xml").createSystem(pdb_peptide_4.topology), 1464, 328, 984, 234, 249, 8, 2711, 353, 0, 0)
+            for water_model in water_models_5:
+                check_system(ForceField(f"{charmm_model}.xml", f"{charmm_model}/{water_model}.xml").createSystem(pdb_peptide_5.topology), 1792, 656, 984, 234, 249, 8, 4023, 353, 0, 0)
+
+    def test_CharmmVersionMismatchCheck(self):
+        """
+        Tests that CHARMM force fields cannot be loaded with the wrong water model versions.
+        """
+
+        charmm_models = ("charmm36", "charmm36_2024")
+        water_models = ("water", "spce", "tip3p-pme-b", "tip3p-pme-f", "tip4p2005", "tip4pew", "tip5p", "tip5pew")
+
+        for base_charmm_model in charmm_models:
+            for water_charmm_model in charmm_models:
+                if base_charmm_model != water_charmm_model:
+                    for water_model in water_models:
+                        with self.assertRaises(Exception):
+                            ForceField(f"{base_charmm_model}.xml", f"{water_charmm_model}/{water_model}.xml")
+                        with self.assertRaises(Exception):
+                            ForceField(f"{water_charmm_model}/{water_model}.xml", f"{base_charmm_model}.xml")
 
     def test_CharmmPolar(self):
         """Test the CHARMM polarizable force field."""
diff --git a/wrappers/python/tests/systems/test_charmm_20aa.pdb b/wrappers/python/tests/systems/test_charmm_20aa.pdb
new file mode 100644
index 0000000000..757d2deb8c
--- /dev/null
+++ b/wrappers/python/tests/systems/test_charmm_20aa.pdb
@@ -0,0 +1,1054 @@
+REMARK   1 CREATED WITH OPENMM 8.3, 2025-06-23
+ATOM      1  N   ALA A   1      -1.242  -1.427   0.393  1.00  0.00           N  
+ATOM      2  H   ALA A   1      -2.205  -1.477   0.753  1.00  0.00           H  
+ATOM      3  H2  ALA A   1      -0.581  -0.977   1.088  1.00  0.00           H  
+ATOM      4  H3  ALA A   1      -0.794  -2.376   0.341  1.00  0.00           H  
+ATOM      5  CA  ALA A   1      -1.092  -0.807  -0.948  1.00  0.00           C  
+ATOM      6  HA  ALA A   1      -0.055  -0.877  -1.215  1.00  0.00           H  
+ATOM      7  CB  ALA A   1      -1.858  -1.702  -1.952  1.00  0.00           C  
+ATOM      8  HB1 ALA A   1      -2.948  -1.722  -1.737  1.00  0.00           H  
+ATOM      9  HB2 ALA A   1      -1.469  -2.743  -1.929  1.00  0.00           H  
+ATOM     10  HB3 ALA A   1      -1.721  -1.320  -2.988  1.00  0.00           H  
+ATOM     11  C   ALA A   1      -1.563   0.649  -1.072  1.00  0.00           C  
+ATOM     12  O   ALA A   1      -2.721   0.878  -1.399  1.00  0.00           O  
+ATOM     13  N   ALA A   2      -0.771   1.724  -0.826  1.00  0.00           N  
+ATOM     14  H   ALA A   2      -1.205   2.590  -1.056  1.00  0.00           H  
+ATOM     15  CA  ALA A   2       0.544   1.868  -0.213  1.00  0.00           C  
+ATOM     16  HA  ALA A   2       0.400   1.678   0.843  1.00  0.00           H  
+ATOM     17  CB  ALA A   2       1.026   3.325  -0.366  1.00  0.00           C  
+ATOM     18  HB1 ALA A   2       0.266   4.026   0.040  1.00  0.00           H  
+ATOM     19  HB2 ALA A   2       1.188   3.569  -1.439  1.00  0.00           H  
+ATOM     20  HB3 ALA A   2       1.978   3.495   0.181  1.00  0.00           H  
+ATOM     21  C   ALA A   2       1.639   0.911  -0.661  1.00  0.00           C  
+ATOM     22  O   ALA A   2       1.696   0.477  -1.808  1.00  0.00           O  
+ATOM     23  N   ALA A   3       2.472   0.500   0.311  1.00  0.00           N  
+ATOM     24  H   ALA A   3       2.505   0.958   1.189  1.00  0.00           H  
+ATOM     25  CA  ALA A   3       2.827  -0.896   0.424  1.00  0.00           C  
+ATOM     26  HA  ALA A   3       3.043  -1.313  -0.552  1.00  0.00           H  
+ATOM     27  CB  ALA A   3       4.029  -1.076   1.368  1.00  0.00           C  
+ATOM     28  HB1 ALA A   3       4.279  -2.155   1.465  1.00  0.00           H  
+ATOM     29  HB2 ALA A   3       4.914  -0.539   0.968  1.00  0.00           H  
+ATOM     30  HB3 ALA A   3       3.792  -0.678   2.378  1.00  0.00           H  
+ATOM     31  C   ALA A   3       1.577  -1.609   1.006  1.00  0.00           C  
+ATOM     32  O   ALA A   3       0.897  -1.007   1.889  1.00  0.00           O  
+ATOM     33  OXT ALA A   3       1.161  -2.669   0.465  1.00  0.00           O  
+TER      34      ALA A   3
+ATOM     35  N   CYS B   1      -2.703  -0.955  20.737  1.00  0.00           N  
+ATOM     36  H   CYS B   1      -2.063  -0.228  21.156  1.00  0.00           H  
+ATOM     37  H2  CYS B   1      -3.355  -1.276  21.477  1.00  0.00           H  
+ATOM     38  H3  CYS B   1      -3.214  -0.519  19.947  1.00  0.00           H  
+ATOM     39  CA  CYS B   1      -1.861  -2.105  20.277  1.00  0.00           C  
+ATOM     40  HA  CYS B   1      -2.564  -2.845  19.918  1.00  0.00           H  
+ATOM     41  CB  CYS B   1      -1.124  -2.788  21.465  1.00  0.00           C  
+ATOM     42  HB3 CYS B   1      -0.494  -3.611  21.048  1.00  0.00           H  
+ATOM     43  HB2 CYS B   1      -0.416  -2.090  21.955  1.00  0.00           H  
+ATOM     44  SG  CYS B   1      -2.264  -3.506  22.699  1.00  0.00           S  
+ATOM     45  HG  CYS B   1      -1.328  -4.188  23.353  1.00  0.00           H  
+ATOM     46  C   CYS B   1      -0.977  -1.872  19.061  1.00  0.00           C  
+ATOM     47  O   CYS B   1      -1.102  -2.640  18.117  1.00  0.00           O  
+ATOM     48  N   CYS B   2      -0.118  -0.838  18.916  1.00  0.00           N  
+ATOM     49  H   CYS B   2       0.486  -0.986  18.132  1.00  0.00           H  
+ATOM     50  CA  CYS B   2       0.253   0.360  19.676  1.00  0.00           C  
+ATOM     51  HA  CYS B   2       1.306   0.458  19.484  1.00  0.00           H  
+ATOM     52  CB  CYS B   2      -0.335   1.655  19.034  1.00  0.00           C  
+ATOM     53  HB3 CYS B   2       0.242   1.836  18.099  1.00  0.00           H  
+ATOM     54  HB2 CYS B   2      -0.139   2.535  19.686  1.00  0.00           H  
+ATOM     55  SG  CYS B   2      -2.110   1.544  18.603  1.00  0.00           S  
+ATOM     56  HG  CYS B   2      -1.906   0.955  17.429  1.00  0.00           H  
+ATOM     57  C   CYS B   2       0.147   0.428  21.204  1.00  0.00           C  
+ATOM     58  O   CYS B   2      -0.919   0.743  21.734  1.00  0.00           O  
+ATOM     59  N   CYS B   3       1.188   0.152  22.015  1.00  0.00           N  
+ATOM     60  H   CYS B   3       1.031   0.316  22.980  1.00  0.00           H  
+ATOM     61  CA  CYS B   3       2.480  -0.463  21.716  1.00  0.00           C  
+ATOM     62  HA  CYS B   3       2.714  -1.053  22.590  1.00  0.00           H  
+ATOM     63  CB  CYS B   3       3.657   0.554  21.598  1.00  0.00           C  
+ATOM     64  HB3 CYS B   3       3.733   1.090  22.568  1.00  0.00           H  
+ATOM     65  HB2 CYS B   3       4.596  -0.029  21.471  1.00  0.00           H  
+ATOM     66  SG  CYS B   3       3.507   1.769  20.247  1.00  0.00           S  
+ATOM     67  HG  CYS B   3       3.544   0.800  19.330  1.00  0.00           H  
+ATOM     68  C   CYS B   3       2.459  -1.515  20.579  1.00  0.00           C  
+ATOM     69  O   CYS B   3       3.029  -1.253  19.489  1.00  0.00           O  
+ATOM     70  OXT CYS B   3       1.793  -2.562  20.789  1.00  0.00           O  
+TER      71      CYS B   3
+ATOM     72  N   ASP C   1       5.491   9.923  41.402  1.00  0.00           N  
+ATOM     73  H   ASP C   1       4.728  10.034  42.088  1.00  0.00           H  
+ATOM     74  H2  ASP C   1       6.176   9.190  41.726  1.00  0.00           H  
+ATOM     75  H3  ASP C   1       5.971  10.870  41.322  1.00  0.00           H  
+ATOM     76  CA  ASP C   1       4.993   9.441  40.084  1.00  0.00           C  
+ATOM     77  HA  ASP C   1       4.204   8.738  40.318  1.00  0.00           H  
+ATOM     78  CB  ASP C   1       6.082   8.632  39.321  1.00  0.00           C  
+ATOM     79  HB3 ASP C   1       7.001   9.226  39.152  1.00  0.00           H  
+ATOM     80  HB2 ASP C   1       5.698   8.293  38.334  1.00  0.00           H  
+ATOM     81  CG  ASP C   1       6.458   7.407  40.123  1.00  0.00           C  
+ATOM     82  OD1 ASP C   1       6.594   6.300  39.554  1.00  0.00           O  
+ATOM     83  OD2 ASP C   1       6.706   7.554  41.351  1.00  0.00           O  
+ATOM     84  C   ASP C   1       4.279  10.487  39.238  1.00  0.00           C  
+ATOM     85  O   ASP C   1       3.067  10.388  39.088  1.00  0.00           O  
+ATOM     86  N   ASP C   2       4.910  11.525  38.660  1.00  0.00           N  
+ATOM     87  H   ASP C   2       4.328  12.100  38.090  1.00  0.00           H  
+ATOM     88  CA  ASP C   2       6.290  11.974  38.707  1.00  0.00           C  
+ATOM     89  HA  ASP C   2       6.921  11.304  39.268  1.00  0.00           H  
+ATOM     90  CB  ASP C   2       6.287  13.401  39.310  1.00  0.00           C  
+ATOM     91  HB3 ASP C   2       5.429  13.977  38.906  1.00  0.00           H  
+ATOM     92  HB2 ASP C   2       7.209  13.945  39.054  1.00  0.00           H  
+ATOM     93  CG  ASP C   2       6.222  13.433  40.821  1.00  0.00           C  
+ATOM     94  OD1 ASP C   2       6.171  14.575  41.347  1.00  0.00           O  
+ATOM     95  OD2 ASP C   2       6.294  12.355  41.462  1.00  0.00           O  
+ATOM     96  C   ASP C   2       6.825  12.022  37.268  1.00  0.00           C  
+ATOM     97  O   ASP C   2       6.118  11.648  36.336  1.00  0.00           O  
+ATOM     98  N   ASP C   3       8.061  12.479  36.980  1.00  0.00           N  
+ATOM     99  H   ASP C   3       8.275  12.544  36.014  1.00  0.00           H  
+ATOM    100  CA  ASP C   3       9.184  12.750  37.856  1.00  0.00           C  
+ATOM    101  HA  ASP C   3       8.880  12.736  38.894  1.00  0.00           H  
+ATOM    102  CB  ASP C   3       9.906  14.098  37.519  1.00  0.00           C  
+ATOM    103  HB3 ASP C   3      10.891  14.131  38.029  1.00  0.00           H  
+ATOM    104  HB2 ASP C   3      10.062  14.173  36.424  1.00  0.00           H  
+ATOM    105  CG  ASP C   3       9.137  15.325  37.971  1.00  0.00           C  
+ATOM    106  OD1 ASP C   3       9.624  16.034  38.891  1.00  0.00           O  
+ATOM    107  OD2 ASP C   3       8.016  15.593  37.467  1.00  0.00           O  
+ATOM    108  C   ASP C   3      10.213  11.609  37.688  1.00  0.00           C  
+ATOM    109  O   ASP C   3      10.684  11.047  38.709  1.00  0.00           O  
+ATOM    110  OXT ASP C   3      10.649  11.307  36.547  1.00  0.00           O  
+TER     111      ASP C   3
+ATOM    112  N   GLU D   1      -0.052  23.573   8.702  1.00  0.00           N  
+ATOM    113  H   GLU D   1      -0.480  23.035   9.503  1.00  0.00           H  
+ATOM    114  H2  GLU D   1       0.622  24.224   9.184  1.00  0.00           H  
+ATOM    115  H3  GLU D   1       0.527  22.951   8.070  1.00  0.00           H  
+ATOM    116  CA  GLU D   1      -1.156  24.289   8.013  1.00  0.00           C  
+ATOM    117  HA  GLU D   1      -1.937  23.549   7.914  1.00  0.00           H  
+ATOM    118  CB  GLU D   1      -1.750  25.414   8.914  1.00  0.00           C  
+ATOM    119  HB3 GLU D   1      -0.941  26.020   9.376  1.00  0.00           H  
+ATOM    120  HB2 GLU D   1      -2.354  26.095   8.271  1.00  0.00           H  
+ATOM    121  CG  GLU D   1      -2.719  24.911  10.020  1.00  0.00           C  
+ATOM    122  HG3 GLU D   1      -3.499  24.247   9.598  1.00  0.00           H  
+ATOM    123  HG2 GLU D   1      -3.221  25.788  10.484  1.00  0.00           H  
+ATOM    124  CD  GLU D   1      -1.999  24.153  11.125  1.00  0.00           C  
+ATOM    125  OE1 GLU D   1      -1.864  24.715  12.241  1.00  0.00           O  
+ATOM    126  OE2 GLU D   1      -1.523  23.023  10.846  1.00  0.00           O  
+ATOM    127  C   GLU D   1      -0.884  24.683   6.568  1.00  0.00           C  
+ATOM    128  O   GLU D   1      -1.373  24.003   5.672  1.00  0.00           O  
+ATOM    129  N   GLU D   2      -0.110  25.735   6.226  1.00  0.00           N  
+ATOM    130  H   GLU D   2       0.246  25.675   5.295  1.00  0.00           H  
+ATOM    131  CA  GLU D   2       0.210  26.972   6.922  1.00  0.00           C  
+ATOM    132  HA  GLU D   2      -0.667  27.302   7.456  1.00  0.00           H  
+ATOM    133  CB  GLU D   2       0.528  28.093   5.894  1.00  0.00           C  
+ATOM    134  HB3 GLU D   2       1.288  27.707   5.179  1.00  0.00           H  
+ATOM    135  HB2 GLU D   2       0.965  28.975   6.417  1.00  0.00           H  
+ATOM    136  CG  GLU D   2      -0.731  28.580   5.125  1.00  0.00           C  
+ATOM    137  HG3 GLU D   2      -1.449  29.044   5.832  1.00  0.00           H  
+ATOM    138  HG2 GLU D   2      -1.230  27.717   4.637  1.00  0.00           H  
+ATOM    139  CD  GLU D   2      -0.411  29.589   4.038  1.00  0.00           C  
+ATOM    140  OE1 GLU D   2       0.225  29.216   3.015  1.00  0.00           O  
+ATOM    141  OE2 GLU D   2      -0.844  30.774   4.131  1.00  0.00           O  
+ATOM    142  C   GLU D   2       1.317  26.881   7.963  1.00  0.00           C  
+ATOM    143  O   GLU D   2       1.410  27.755   8.820  1.00  0.00           O  
+ATOM    144  N   GLU D   3       2.139  25.814   7.927  1.00  0.00           N  
+ATOM    145  H   GLU D   3       2.085  25.177   7.148  1.00  0.00           H  
+ATOM    146  CA  GLU D   3       3.133  25.466   8.938  1.00  0.00           C  
+ATOM    147  HA  GLU D   3       3.889  26.236   8.937  1.00  0.00           H  
+ATOM    148  CB  GLU D   3       3.768  24.050   8.691  1.00  0.00           C  
+ATOM    149  HB3 GLU D   3       3.196  23.266   9.240  1.00  0.00           H  
+ATOM    150  HB2 GLU D   3       4.784  24.068   9.143  1.00  0.00           H  
+ATOM    151  CG  GLU D   3       3.875  23.558   7.222  1.00  0.00           C  
+ATOM    152  HG3 GLU D   3       4.355  24.330   6.588  1.00  0.00           H  
+ATOM    153  HG2 GLU D   3       4.484  22.632   7.178  1.00  0.00           H  
+ATOM    154  CD  GLU D   3       2.508  23.212   6.643  1.00  0.00           C  
+ATOM    155  OE1 GLU D   3       1.785  22.357   7.219  1.00  0.00           O  
+ATOM    156  OE2 GLU D   3       2.112  23.921   5.686  1.00  0.00           O  
+ATOM    157  C   GLU D   3       2.497  25.402  10.356  1.00  0.00           C  
+ATOM    158  O   GLU D   3       2.962  26.077  11.309  1.00  0.00           O  
+ATOM    159  OXT GLU D   3       1.513  24.633  10.516  1.00  0.00           O  
+TER     160      GLU D   3
+ATOM    161  N   PHE E   1       0.604  25.320  12.866  1.00  0.00           N  
+ATOM    162  H   PHE E   1       0.767  26.342  12.891  1.00  0.00           H  
+ATOM    163  H2  PHE E   1       1.181  24.962  12.052  1.00  0.00           H  
+ATOM    164  H3  PHE E   1      -0.409  25.121  12.619  1.00  0.00           H  
+ATOM    165  CA  PHE E   1       0.967  24.683  14.155  1.00  0.00           C  
+ATOM    166  HA  PHE E   1       0.257  23.880  14.307  1.00  0.00           H  
+ATOM    167  CB  PHE E   1       2.433  24.139  14.096  1.00  0.00           C  
+ATOM    168  HB3 PHE E   1       3.009  24.566  13.248  1.00  0.00           H  
+ATOM    169  HB2 PHE E   1       2.996  24.384  15.023  1.00  0.00           H  
+ATOM    170  CG  PHE E   1       2.433  22.641  13.934  1.00  0.00           C  
+ATOM    171  CD1 PHE E   1       1.798  22.038  12.835  1.00  0.00           C  
+ATOM    172  HD1 PHE E   1       1.302  22.645  12.089  1.00  0.00           H  
+ATOM    173  CE1 PHE E   1       1.801  20.647  12.683  1.00  0.00           C  
+ATOM    174  HE1 PHE E   1       1.307  20.207  11.828  1.00  0.00           H  
+ATOM    175  CZ  PHE E   1       2.441  19.841  13.633  1.00  0.00           C  
+ATOM    176  HZ  PHE E   1       2.448  18.768  13.511  1.00  0.00           H  
+ATOM    177  CD2 PHE E   1       3.087  21.822  14.872  1.00  0.00           C  
+ATOM    178  HD2 PHE E   1       3.594  22.276  15.712  1.00  0.00           H  
+ATOM    179  CE2 PHE E   1       3.084  20.430  14.729  1.00  0.00           C  
+ATOM    180  HE2 PHE E   1       3.585  19.814  15.461  1.00  0.00           H  
+ATOM    181  C   PHE E   1       0.753  25.679  15.291  1.00  0.00           C  
+ATOM    182  O   PHE E   1       0.590  26.872  15.050  1.00  0.00           O  
+ATOM    183  N   PHE E   2       0.706  25.289  16.580  1.00  0.00           N  
+ATOM    184  H   PHE E   2       0.524  26.020  17.231  1.00  0.00           H  
+ATOM    185  CA  PHE E   2       0.979  23.983  17.159  1.00  0.00           C  
+ATOM    186  HA  PHE E   2       1.452  23.354  16.423  1.00  0.00           H  
+ATOM    187  CB  PHE E   2      -0.303  23.268  17.669  1.00  0.00           C  
+ATOM    188  HB3 PHE E   2      -0.061  22.384  18.299  1.00  0.00           H  
+ATOM    189  HB2 PHE E   2      -0.944  23.958  18.257  1.00  0.00           H  
+ATOM    190  CG  PHE E   2      -1.062  22.770  16.474  1.00  0.00           C  
+ATOM    191  CD1 PHE E   2      -2.152  23.487  15.956  1.00  0.00           C  
+ATOM    192  HD1 PHE E   2      -2.477  24.395  16.440  1.00  0.00           H  
+ATOM    193  CE1 PHE E   2      -2.775  23.070  14.774  1.00  0.00           C  
+ATOM    194  HE1 PHE E   2      -3.569  23.659  14.338  1.00  0.00           H  
+ATOM    195  CZ  PHE E   2      -2.323  21.923  14.110  1.00  0.00           C  
+ATOM    196  HZ  PHE E   2      -2.771  21.636  13.168  1.00  0.00           H  
+ATOM    197  CD2 PHE E   2      -0.636  21.602  15.818  1.00  0.00           C  
+ATOM    198  HD2 PHE E   2       0.210  21.051  16.199  1.00  0.00           H  
+ATOM    199  CE2 PHE E   2      -1.259  21.182  14.637  1.00  0.00           C  
+ATOM    200  HE2 PHE E   2      -0.896  20.311  14.111  1.00  0.00           H  
+ATOM    201  C   PHE E   2       2.018  24.098  18.257  1.00  0.00           C  
+ATOM    202  O   PHE E   2       3.210  23.917  18.015  1.00  0.00           O  
+ATOM    203  N   PHE E   3       1.570  24.392  19.485  1.00  0.00           N  
+ATOM    204  H   PHE E   3       0.617  24.594  19.715  1.00  0.00           H  
+ATOM    205  CA  PHE E   3       2.365  24.469  20.681  1.00  0.00           C  
+ATOM    206  HA  PHE E   3       3.195  25.137  20.503  1.00  0.00           H  
+ATOM    207  CB  PHE E   3       2.899  23.076  21.146  1.00  0.00           C  
+ATOM    208  HB3 PHE E   3       3.764  22.809  20.503  1.00  0.00           H  
+ATOM    209  HB2 PHE E   3       3.249  23.135  22.197  1.00  0.00           H  
+ATOM    210  CG  PHE E   3       1.863  21.978  21.039  1.00  0.00           C  
+ATOM    211  CD1 PHE E   3       0.776  21.925  21.927  1.00  0.00           C  
+ATOM    212  HD1 PHE E   3       0.674  22.695  22.679  1.00  0.00           H  
+ATOM    213  CE1 PHE E   3      -0.184  20.911  21.824  1.00  0.00           C  
+ATOM    214  HE1 PHE E   3      -1.023  20.898  22.503  1.00  0.00           H  
+ATOM    215  CZ  PHE E   3      -0.059  19.927  20.834  1.00  0.00           C  
+ATOM    216  HZ  PHE E   3      -0.803  19.149  20.749  1.00  0.00           H  
+ATOM    217  CD2 PHE E   3       1.982  20.977  20.057  1.00  0.00           C  
+ATOM    218  HD2 PHE E   3       2.812  21.012  19.367  1.00  0.00           H  
+ATOM    219  CE2 PHE E   3       1.026  19.959  19.950  1.00  0.00           C  
+ATOM    220  HE2 PHE E   3       1.123  19.205  19.183  1.00  0.00           H  
+ATOM    221  C   PHE E   3       1.485  25.154  21.761  1.00  0.00           C  
+ATOM    222  O   PHE E   3       2.009  25.430  22.873  1.00  0.00           O  
+ATOM    223  OXT PHE E   3       0.283  25.418  21.471  1.00  0.00           O  
+TER     224      PHE E   3
+ATOM    225  N   GLY F   1       6.970  16.518  39.722  1.00  0.00           N  
+ATOM    226  H   GLY F   1       7.888  16.755  40.140  1.00  0.00           H  
+ATOM    227  H2  GLY F   1       6.502  15.791  40.337  1.00  0.00           H  
+ATOM    228  H3  GLY F   1       7.252  16.041  38.815  1.00  0.00           H  
+ATOM    229  CA  GLY F   1       6.105  17.689  39.412  1.00  0.00           C  
+ATOM    230  HA3 GLY F   1       5.768  18.100  40.352  1.00  0.00           H  
+ATOM    231  HA2 GLY F   1       6.706  18.370  38.831  1.00  0.00           H  
+ATOM    232  C   GLY F   1       4.875  17.317  38.621  1.00  0.00           C  
+ATOM    233  O   GLY F   1       4.223  16.324  38.915  1.00  0.00           O  
+ATOM    234  N   GLY F   2       4.454  18.058  37.575  1.00  0.00           N  
+ATOM    235  H   GLY F   2       3.640  17.681  37.141  1.00  0.00           H  
+ATOM    236  CA  GLY F   2       4.988  19.300  37.012  1.00  0.00           C  
+ATOM    237  HA3 GLY F   2       4.463  19.467  36.083  1.00  0.00           H  
+ATOM    238  HA2 GLY F   2       6.051  19.180  36.863  1.00  0.00           H  
+ATOM    239  C   GLY F   2       4.781  20.530  37.866  1.00  0.00           C  
+ATOM    240  O   GLY F   2       4.867  20.481  39.089  1.00  0.00           O  
+ATOM    241  N   GLY F   3       4.531  21.683  37.220  1.00  0.00           N  
+ATOM    242  H   GLY F   3       4.454  21.758  36.226  1.00  0.00           H  
+ATOM    243  CA  GLY F   3       4.250  22.945  37.878  1.00  0.00           C  
+ATOM    244  HA3 GLY F   3       5.166  23.334  38.298  1.00  0.00           H  
+ATOM    245  HA2 GLY F   3       3.464  22.799  38.603  1.00  0.00           H  
+ATOM    246  C   GLY F   3       3.739  23.947  36.840  1.00  0.00           C  
+ATOM    247  O   GLY F   3       3.340  25.081  37.217  1.00  0.00           O  
+ATOM    248  OXT GLY F   3       3.710  23.621  35.621  1.00  0.00           O  
+TER     249      GLY F   3
+ATOM    250  N   HIS G   1      -0.593  31.233   1.561  1.00  0.00           N  
+ATOM    251  H   HIS G   1      -0.700  31.270   2.618  1.00  0.00           H  
+ATOM    252  H2  HIS G   1      -0.237  30.251   1.487  1.00  0.00           H  
+ATOM    253  H3  HIS G   1      -1.560  31.322   1.176  1.00  0.00           H  
+ATOM    254  CA  HIS G   1       0.392  32.254   1.123  1.00  0.00           C  
+ATOM    255  HA  HIS G   1       0.475  32.158   0.050  1.00  0.00           H  
+ATOM    256  CB  HIS G   1       1.801  31.983   1.764  1.00  0.00           C  
+ATOM    257  HB3 HIS G   1       1.945  30.897   1.953  1.00  0.00           H  
+ATOM    258  HB2 HIS G   1       2.568  32.276   1.013  1.00  0.00           H  
+ATOM    259  ND1 HIS G   1       2.625  34.028   3.026  1.00  0.00           N  
+ATOM    260  HD1 HIS G   1       2.756  34.627   2.221  1.00  0.00           H  
+ATOM    261  CG  HIS G   1       2.140  32.737   3.024  1.00  0.00           C  
+ATOM    262  CE1 HIS G   1       2.805  34.383   4.318  1.00  0.00           C  
+ATOM    263  HE1 HIS G   1       3.116  35.383   4.624  1.00  0.00           H  
+ATOM    264  NE2 HIS G   1       2.502  33.402   5.142  1.00  0.00           N  
+ATOM    265  CD2 HIS G   1       2.095  32.356   4.332  1.00  0.00           C  
+ATOM    266  HD2 HIS G   1       1.783  31.414   4.769  1.00  0.00           H  
+ATOM    267  C   HIS G   1      -0.191  33.627   1.390  1.00  0.00           C  
+ATOM    268  O   HIS G   1      -0.525  34.332   0.444  1.00  0.00           O  
+ATOM    269  N   HIS G   2      -0.421  33.984   2.674  1.00  0.00           N  
+ATOM    270  H   HIS G   2      -0.046  33.439   3.424  1.00  0.00           H  
+ATOM    271  CA  HIS G   2      -1.211  35.130   3.098  1.00  0.00           C  
+ATOM    272  HA  HIS G   2      -1.316  35.019   4.166  1.00  0.00           H  
+ATOM    273  CB  HIS G   2      -2.646  35.101   2.488  1.00  0.00           C  
+ATOM    274  HB3 HIS G   2      -2.647  35.527   1.462  1.00  0.00           H  
+ATOM    275  HB2 HIS G   2      -3.343  35.700   3.112  1.00  0.00           H  
+ATOM    276  ND1 HIS G   2      -3.201  32.739   3.340  1.00  0.00           N  
+ATOM    277  HD1 HIS G   2      -2.945  32.867   4.300  1.00  0.00           H  
+ATOM    278  CG  HIS G   2      -3.145  33.683   2.333  1.00  0.00           C  
+ATOM    279  CE1 HIS G   2      -3.445  31.542   2.754  1.00  0.00           C  
+ATOM    280  HE1 HIS G   2      -3.485  30.606   3.318  1.00  0.00           H  
+ATOM    281  NE2 HIS G   2      -3.534  31.651   1.439  1.00  0.00           N  
+ATOM    282  CD2 HIS G   2      -3.382  33.003   1.178  1.00  0.00           C  
+ATOM    283  HD2 HIS G   2      -3.388  33.369   0.157  1.00  0.00           H  
+ATOM    284  C   HIS G   2      -0.460  36.444   2.907  1.00  0.00           C  
+ATOM    285  O   HIS G   2       0.590  36.649   3.514  1.00  0.00           O  
+ATOM    286  N   HIS G   3      -0.975  37.360   2.076  1.00  0.00           N  
+ATOM    287  H   HIS G   3      -1.881  37.312   1.659  1.00  0.00           H  
+ATOM    288  CA  HIS G   3      -0.351  38.614   1.745  1.00  0.00           C  
+ATOM    289  HA  HIS G   3       0.161  39.014   2.608  1.00  0.00           H  
+ATOM    290  CB  HIS G   3       0.583  38.489   0.515  1.00  0.00           C  
+ATOM    291  HB3 HIS G   3      -0.024  38.147  -0.351  1.00  0.00           H  
+ATOM    292  HB2 HIS G   3       0.998  39.490   0.266  1.00  0.00           H  
+ATOM    293  ND1 HIS G   3       2.788  37.749   1.538  1.00  0.00           N  
+ATOM    294  HD1 HIS G   3       2.864  38.525   2.164  1.00  0.00           H  
+ATOM    295  CG  HIS G   3       1.707  37.510   0.720  1.00  0.00           C  
+ATOM    296  CE1 HIS G   3       3.601  36.671   1.451  1.00  0.00           C  
+ATOM    297  HE1 HIS G   3       4.532  36.580   2.011  1.00  0.00           H  
+ATOM    298  NE2 HIS G   3       3.121  35.754   0.632  1.00  0.00           N  
+ATOM    299  CD2 HIS G   3       1.930  36.290   0.160  1.00  0.00           C  
+ATOM    300  HD2 HIS G   3       1.324  35.751  -0.557  1.00  0.00           H  
+ATOM    301  C   HIS G   3      -1.485  39.591   1.374  1.00  0.00           C  
+ATOM    302  O   HIS G   3      -1.186  40.803   1.215  1.00  0.00           O  
+ATOM    303  OXT HIS G   3      -2.649  39.123   1.228  1.00  0.00           O  
+TER     304      HIS G   3
+ATOM    305  N   ILE H   1      -1.123  36.890  19.292  1.00  0.00           N  
+ATOM    306  H   ILE H   1      -0.665  37.016  18.370  1.00  0.00           H  
+ATOM    307  H2  ILE H   1      -1.576  35.954  19.332  1.00  0.00           H  
+ATOM    308  H3  ILE H   1      -1.861  37.615  19.445  1.00  0.00           H  
+ATOM    309  CA  ILE H   1      -0.138  36.988  20.424  1.00  0.00           C  
+ATOM    310  HA  ILE H   1       0.542  37.800  20.201  1.00  0.00           H  
+ATOM    311  CB  ILE H   1       0.644  35.679  20.551  1.00  0.00           C  
+ATOM    312  HB  ILE H   1       1.342  35.758  21.420  1.00  0.00           H  
+ATOM    313  CG2 ILE H   1      -0.302  34.479  20.801  1.00  0.00           C  
+ATOM    314 HG21 ILE H   1       0.299  33.566  21.013  1.00  0.00           H  
+ATOM    315 HG22 ILE H   1      -0.931  34.244  19.918  1.00  0.00           H  
+ATOM    316 HG23 ILE H   1      -0.960  34.638  21.682  1.00  0.00           H  
+ATOM    317  CG1 ILE H   1       1.549  35.457  19.313  1.00  0.00           C  
+ATOM    318 HG13 ILE H   1       2.088  36.403  19.075  1.00  0.00           H  
+ATOM    319 HG12 ILE H   1       0.936  35.180  18.426  1.00  0.00           H  
+ATOM    320  CD1 ILE H   1       2.606  34.368  19.534  1.00  0.00           C  
+ATOM    321 HD11 ILE H   1       2.136  33.375  19.700  1.00  0.00           H  
+ATOM    322 HD12 ILE H   1       3.267  34.280  18.643  1.00  0.00           H  
+ATOM    323 HD13 ILE H   1       3.246  34.601  20.412  1.00  0.00           H  
+ATOM    324  C   ILE H   1      -0.879  37.397  21.684  1.00  0.00           C  
+ATOM    325  O   ILE H   1      -1.982  37.914  21.547  1.00  0.00           O  
+ATOM    326  N   ILE H   2      -0.317  37.211  22.901  1.00  0.00           N  
+ATOM    327  H   ILE H   2       0.583  36.804  23.022  1.00  0.00           H  
+ATOM    328  CA  ILE H   2      -0.984  37.567  24.152  1.00  0.00           C  
+ATOM    329  HA  ILE H   2      -1.926  38.043  23.912  1.00  0.00           H  
+ATOM    330  CB  ILE H   2      -0.229  38.607  24.988  1.00  0.00           C  
+ATOM    331  HB  ILE H   2       0.809  38.257  25.182  1.00  0.00           H  
+ATOM    332  CG2 ILE H   2      -0.114  39.910  24.161  1.00  0.00           C  
+ATOM    333 HG21 ILE H   2       0.374  40.702  24.768  1.00  0.00           H  
+ATOM    334 HG22 ILE H   2      -1.118  40.274  23.856  1.00  0.00           H  
+ATOM    335 HG23 ILE H   2       0.497  39.753  23.249  1.00  0.00           H  
+ATOM    336  CG1 ILE H   2      -0.877  38.890  26.373  1.00  0.00           C  
+ATOM    337 HG13 ILE H   2      -0.809  37.976  27.005  1.00  0.00           H  
+ATOM    338 HG12 ILE H   2      -0.261  39.668  26.878  1.00  0.00           H  
+ATOM    339  CD1 ILE H   2      -2.337  39.364  26.328  1.00  0.00           C  
+ATOM    340 HD11 ILE H   2      -2.436  40.297  25.733  1.00  0.00           H  
+ATOM    341 HD12 ILE H   2      -2.994  38.589  25.879  1.00  0.00           H  
+ATOM    342 HD13 ILE H   2      -2.707  39.570  27.355  1.00  0.00           H  
+ATOM    343  C   ILE H   2      -1.416  36.308  24.907  1.00  0.00           C  
+ATOM    344  O   ILE H   2      -2.599  35.990  24.921  1.00  0.00           O  
+ATOM    345  N   ILE H   3      -0.547  35.511  25.560  1.00  0.00           N  
+ATOM    346  H   ILE H   3      -0.957  34.773  26.084  1.00  0.00           H  
+ATOM    347  CA  ILE H   3       0.903  35.545  25.624  1.00  0.00           C  
+ATOM    348  HA  ILE H   3       1.290  36.251  24.910  1.00  0.00           H  
+ATOM    349  CB  ILE H   3       1.540  34.184  25.326  1.00  0.00           C  
+ATOM    350  HB  ILE H   3       1.224  33.461  26.114  1.00  0.00           H  
+ATOM    351  CG2 ILE H   3       3.081  34.326  25.367  1.00  0.00           C  
+ATOM    352 HG21 ILE H   3       3.426  34.685  26.359  1.00  0.00           H  
+ATOM    353 HG22 ILE H   3       3.572  33.349  25.180  1.00  0.00           H  
+ATOM    354 HG23 ILE H   3       3.425  35.046  24.596  1.00  0.00           H  
+ATOM    355  CG1 ILE H   3       1.067  33.626  23.959  1.00  0.00           C  
+ATOM    356 HG13 ILE H   3       1.426  34.308  23.162  1.00  0.00           H  
+ATOM    357 HG12 ILE H   3      -0.045  33.609  23.924  1.00  0.00           H  
+ATOM    358  CD1 ILE H   3       1.558  32.204  23.661  1.00  0.00           C  
+ATOM    359 HD11 ILE H   3       2.663  32.169  23.557  1.00  0.00           H  
+ATOM    360 HD12 ILE H   3       1.263  31.508  24.476  1.00  0.00           H  
+ATOM    361 HD13 ILE H   3       1.116  31.826  22.714  1.00  0.00           H  
+ATOM    362  C   ILE H   3       1.321  36.015  27.031  1.00  0.00           C  
+ATOM    363  O   ILE H   3       1.993  37.074  27.138  1.00  0.00           O  
+ATOM    364  OXT ILE H   3       0.999  35.341  28.048  1.00  0.00           O  
+TER     365      ILE H   3
+ATOM    366  N   LYS I   1       1.658  32.719  31.804  1.00  0.00           N  
+ATOM    367  H   LYS I   1       2.427  32.375  31.202  1.00  0.00           H  
+ATOM    368  H2  LYS I   1       0.753  32.639  31.303  1.00  0.00           H  
+ATOM    369  H3  LYS I   1       1.835  33.756  31.977  1.00  0.00           H  
+ATOM    370  CA  LYS I   1       1.627  32.019  33.130  1.00  0.00           C  
+ATOM    371  HA  LYS I   1       2.575  32.223  33.608  1.00  0.00           H  
+ATOM    372  CB  LYS I   1       1.468  30.475  32.949  1.00  0.00           C  
+ATOM    373  HB3 LYS I   1       2.072  30.153  32.069  1.00  0.00           H  
+ATOM    374  HB2 LYS I   1       0.411  30.205  32.732  1.00  0.00           H  
+ATOM    375  CG  LYS I   1       1.996  29.653  34.147  1.00  0.00           C  
+ATOM    376  HG3 LYS I   1       1.412  29.917  35.058  1.00  0.00           H  
+ATOM    377  HG2 LYS I   1       3.059  29.927  34.336  1.00  0.00           H  
+ATOM    378  CD  LYS I   1       1.916  28.124  33.928  1.00  0.00           C  
+ATOM    379  HD3 LYS I   1       2.473  27.871  32.997  1.00  0.00           H  
+ATOM    380  HD2 LYS I   1       0.849  27.844  33.773  1.00  0.00           H  
+ATOM    381  CE  LYS I   1       2.496  27.306  35.101  1.00  0.00           C  
+ATOM    382  HE3 LYS I   1       1.938  27.526  36.039  1.00  0.00           H  
+ATOM    383  HE2 LYS I   1       3.566  27.565  35.260  1.00  0.00           H  
+ATOM    384  NZ  LYS I   1       2.417  25.853  34.861  1.00  0.00           N  
+ATOM    385  HZ1 LYS I   1       3.013  25.516  34.084  1.00  0.00           H  
+ATOM    386  HZ2 LYS I   1       1.456  25.491  34.761  1.00  0.00           H  
+ATOM    387  HZ3 LYS I   1       2.831  25.359  35.718  1.00  0.00           H  
+ATOM    388  C   LYS I   1       0.527  32.614  34.001  1.00  0.00           C  
+ATOM    389  O   LYS I   1      -0.639  32.258  33.892  1.00  0.00           O  
+ATOM    390  N   LYS I   2       0.902  33.603  34.828  1.00  0.00           N  
+ATOM    391  H   LYS I   2       1.866  33.901  34.784  1.00  0.00           H  
+ATOM    392  CA  LYS I   2       0.026  34.587  35.428  1.00  0.00           C  
+ATOM    393  HA  LYS I   2      -0.493  35.095  34.625  1.00  0.00           H  
+ATOM    394  CB  LYS I   2      -1.036  34.007  36.411  1.00  0.00           C  
+ATOM    395  HB3 LYS I   2      -1.566  34.844  36.912  1.00  0.00           H  
+ATOM    396  HB2 LYS I   2      -1.812  33.475  35.812  1.00  0.00           H  
+ATOM    397  CG  LYS I   2      -0.486  33.003  37.444  1.00  0.00           C  
+ATOM    398  HG3 LYS I   2       0.589  33.193  37.653  1.00  0.00           H  
+ATOM    399  HG2 LYS I   2      -0.534  31.991  36.973  1.00  0.00           H  
+ATOM    400  CD  LYS I   2      -1.280  32.978  38.765  1.00  0.00           C  
+ATOM    401  HD3 LYS I   2      -2.313  33.354  38.597  1.00  0.00           H  
+ATOM    402  HD2 LYS I   2      -1.382  31.910  39.075  1.00  0.00           H  
+ATOM    403  CE  LYS I   2      -0.598  33.707  39.936  1.00  0.00           C  
+ATOM    404  HE3 LYS I   2       0.402  33.258  40.128  1.00  0.00           H  
+ATOM    405  HE2 LYS I   2      -1.212  33.622  40.859  1.00  0.00           H  
+ATOM    406  NZ  LYS I   2      -0.405  35.144  39.644  1.00  0.00           N  
+ATOM    407  HZ1 LYS I   2       0.143  35.253  38.749  1.00  0.00           H  
+ATOM    408  HZ2 LYS I   2      -1.318  35.618  39.515  1.00  0.00           H  
+ATOM    409  HZ3 LYS I   2       0.127  35.607  40.405  1.00  0.00           H  
+ATOM    410  C   LYS I   2       0.878  35.645  36.132  1.00  0.00           C  
+ATOM    411  O   LYS I   2       0.857  35.758  37.359  1.00  0.00           O  
+ATOM    412  N   LYS I   3       1.689  36.466  35.438  1.00  0.00           N  
+ATOM    413  H   LYS I   3       2.298  37.038  35.976  1.00  0.00           H  
+ATOM    414  CA  LYS I   3       1.777  36.717  34.009  1.00  0.00           C  
+ATOM    415  HA  LYS I   3       0.774  36.932  33.670  1.00  0.00           H  
+ATOM    416  CB  LYS I   3       2.659  37.980  33.790  1.00  0.00           C  
+ATOM    417  HB3 LYS I   3       2.164  38.836  34.301  1.00  0.00           H  
+ATOM    418  HB2 LYS I   3       3.638  37.807  34.293  1.00  0.00           H  
+ATOM    419  CG  LYS I   3       2.937  38.372  32.326  1.00  0.00           C  
+ATOM    420  HG3 LYS I   3       3.558  39.296  32.303  1.00  0.00           H  
+ATOM    421  HG2 LYS I   3       3.570  37.564  31.896  1.00  0.00           H  
+ATOM    422  CD  LYS I   3       1.664  38.597  31.483  1.00  0.00           C  
+ATOM    423  HD3 LYS I   3       1.327  39.650  31.613  1.00  0.00           H  
+ATOM    424  HD2 LYS I   3       0.840  37.952  31.858  1.00  0.00           H  
+ATOM    425  CE  LYS I   3       1.814  38.291  29.986  1.00  0.00           C  
+ATOM    426  HE3 LYS I   3       2.561  38.954  29.500  1.00  0.00           H  
+ATOM    427  HE2 LYS I   3       0.834  38.414  29.469  1.00  0.00           H  
+ATOM    428  NZ  LYS I   3       2.244  36.897  29.812  1.00  0.00           N  
+ATOM    429  HZ1 LYS I   3       1.803  36.509  28.921  1.00  0.00           H  
+ATOM    430  HZ2 LYS I   3       1.950  36.296  30.625  1.00  0.00           H  
+ATOM    431  HZ3 LYS I   3       3.265  36.834  29.680  1.00  0.00           H  
+ATOM    432  C   LYS I   3       2.290  35.533  33.144  1.00  0.00           C  
+ATOM    433  O   LYS I   3       1.800  35.377  31.992  1.00  0.00           O  
+ATOM    434  OXT LYS I   3       3.087  34.690  33.627  1.00  0.00           O  
+TER     435      LYS I   3
+ATOM    436  N   LEU J   1      16.345   0.157  -0.850  1.00  0.00           N  
+ATOM    437  H   LEU J   1      16.558  -0.435  -1.696  1.00  0.00           H  
+ATOM    438  H2  LEU J   1      16.439  -0.115   0.171  1.00  0.00           H  
+ATOM    439  H3  LEU J   1      15.559  -0.496  -0.777  1.00  0.00           H  
+ATOM    440  CA  LEU J   1      17.860   0.077  -0.787  1.00  0.00           C  
+ATOM    441  HA  LEU J   1      18.282   1.006  -1.155  1.00  0.00           H  
+ATOM    442  CB  LEU J   1      18.309  -1.115  -1.671  1.00  0.00           C  
+ATOM    443  HB3 LEU J   1      17.960  -2.095  -1.281  1.00  0.00           H  
+ATOM    444  HB2 LEU J   1      19.425  -1.146  -1.625  1.00  0.00           H  
+ATOM    445  CG  LEU J   1      17.952  -0.991  -3.174  1.00  0.00           C  
+ATOM    446  HG  LEU J   1      18.024   0.085  -3.471  1.00  0.00           H  
+ATOM    447  CD1 LEU J   1      16.558  -1.528  -3.542  1.00  0.00           C  
+ATOM    448 HD11 LEU J   1      15.728  -0.907  -3.156  1.00  0.00           H  
+ATOM    449 HD12 LEU J   1      16.457  -1.541  -4.651  1.00  0.00           H  
+ATOM    450 HD13 LEU J   1      16.439  -2.576  -3.191  1.00  0.00           H  
+ATOM    451  CD2 LEU J   1      19.005  -1.728  -4.015  1.00  0.00           C  
+ATOM    452 HD21 LEU J   1      20.014  -1.289  -3.839  1.00  0.00           H  
+ATOM    453 HD22 LEU J   1      18.784  -1.634  -5.099  1.00  0.00           H  
+ATOM    454 HD23 LEU J   1      19.044  -2.806  -3.753  1.00  0.00           H  
+ATOM    455  C   LEU J   1      18.270  -0.090   0.655  1.00  0.00           C  
+ATOM    456  O   LEU J   1      17.414  -0.465   1.452  1.00  0.00           O  
+ATOM    457  N   LEU J   2      19.523   0.219   0.982  1.00  0.00           N  
+ATOM    458  H   LEU J   2      20.142   0.486   0.219  1.00  0.00           H  
+ATOM    459  CA  LEU J   2      20.168   0.103   2.278  1.00  0.00           C  
+ATOM    460  HA  LEU J   2      19.697  -0.681   2.855  1.00  0.00           H  
+ATOM    461  CB  LEU J   2      20.224   1.437   3.077  1.00  0.00           C  
+ATOM    462  HB3 LEU J   2      20.822   2.201   2.535  1.00  0.00           H  
+ATOM    463  HB2 LEU J   2      20.755   1.220   4.033  1.00  0.00           H  
+ATOM    464  CG  LEU J   2      18.851   2.055   3.427  1.00  0.00           C  
+ATOM    465  HG  LEU J   2      18.098   1.233   3.463  1.00  0.00           H  
+ATOM    466  CD1 LEU J   2      18.403   3.101   2.393  1.00  0.00           C  
+ATOM    467 HD11 LEU J   2      18.367   2.671   1.373  1.00  0.00           H  
+ATOM    468 HD12 LEU J   2      19.115   3.954   2.382  1.00  0.00           H  
+ATOM    469 HD13 LEU J   2      17.397   3.493   2.651  1.00  0.00           H  
+ATOM    470  CD2 LEU J   2      18.887   2.703   4.821  1.00  0.00           C  
+ATOM    471 HD21 LEU J   2      19.158   1.953   5.594  1.00  0.00           H  
+ATOM    472 HD22 LEU J   2      19.638   3.522   4.846  1.00  0.00           H  
+ATOM    473 HD23 LEU J   2      17.894   3.129   5.078  1.00  0.00           H  
+ATOM    474  C   LEU J   2      21.575  -0.352   1.941  1.00  0.00           C  
+ATOM    475  O   LEU J   2      22.121  -1.266   2.551  1.00  0.00           O  
+ATOM    476  N   LEU J   3      22.107   0.294   0.886  1.00  0.00           N  
+ATOM    477  H   LEU J   3      21.718   1.164   0.604  1.00  0.00           H  
+ATOM    478  CA  LEU J   3      22.764  -0.282  -0.271  1.00  0.00           C  
+ATOM    479  HA  LEU J   3      23.720   0.210  -0.366  1.00  0.00           H  
+ATOM    480  CB  LEU J   3      23.013  -1.828  -0.280  1.00  0.00           C  
+ATOM    481  HB3 LEU J   3      23.661  -2.063  -1.153  1.00  0.00           H  
+ATOM    482  HB2 LEU J   3      23.603  -2.059   0.632  1.00  0.00           H  
+ATOM    483  CG  LEU J   3      21.782  -2.769  -0.328  1.00  0.00           C  
+ATOM    484  HG  LEU J   3      20.889  -2.204   0.019  1.00  0.00           H  
+ATOM    485  CD1 LEU J   3      21.511  -3.277  -1.753  1.00  0.00           C  
+ATOM    486 HD11 LEU J   3      21.390  -2.422  -2.450  1.00  0.00           H  
+ATOM    487 HD12 LEU J   3      20.594  -3.899  -1.784  1.00  0.00           H  
+ATOM    488 HD13 LEU J   3      22.368  -3.886  -2.110  1.00  0.00           H  
+ATOM    489  CD2 LEU J   3      21.969  -3.979   0.604  1.00  0.00           C  
+ATOM    490 HD21 LEU J   3      22.856  -4.568   0.289  1.00  0.00           H  
+ATOM    491 HD22 LEU J   3      22.126  -3.641   1.650  1.00  0.00           H  
+ATOM    492 HD23 LEU J   3      21.076  -4.636   0.574  1.00  0.00           H  
+ATOM    493  C   LEU J   3      21.903   0.187  -1.483  1.00  0.00           C  
+ATOM    494  O   LEU J   3      20.852   0.862  -1.250  1.00  0.00           O  
+ATOM    495  OXT LEU J   3      22.274  -0.105  -2.644  1.00  0.00           O  
+TER     496      LEU J   3
+ATOM    497  N   MET K   1      18.203  -1.403  17.866  1.00  0.00           N  
+ATOM    498  H   MET K   1      18.126  -2.333  17.422  1.00  0.00           H  
+ATOM    499  H2  MET K   1      17.629  -0.712  17.351  1.00  0.00           H  
+ATOM    500  H3  MET K   1      19.223  -1.092  17.779  1.00  0.00           H  
+ATOM    501  CA  MET K   1      17.820  -1.441  19.305  1.00  0.00           C  
+ATOM    502  HA  MET K   1      18.507  -2.128  19.783  1.00  0.00           H  
+ATOM    503  CB  MET K   1      16.375  -1.996  19.514  1.00  0.00           C  
+ATOM    504  HB3 MET K   1      16.043  -1.769  20.554  1.00  0.00           H  
+ATOM    505  HB2 MET K   1      16.425  -3.106  19.447  1.00  0.00           H  
+ATOM    506  CG  MET K   1      15.281  -1.504  18.531  1.00  0.00           C  
+ATOM    507  HG3 MET K   1      15.335  -0.393  18.472  1.00  0.00           H  
+ATOM    508  HG2 MET K   1      14.292  -1.730  18.994  1.00  0.00           H  
+ATOM    509  SD  MET K   1      15.294  -2.219  16.851  1.00  0.00           S  
+ATOM    510  CE  MET K   1      14.643  -3.858  17.288  1.00  0.00           C  
+ATOM    511  HE1 MET K   1      15.327  -4.409  17.967  1.00  0.00           H  
+ATOM    512  HE2 MET K   1      14.503  -4.481  16.377  1.00  0.00           H  
+ATOM    513  HE3 MET K   1      13.655  -3.775  17.789  1.00  0.00           H  
+ATOM    514  C   MET K   1      18.024  -0.113  20.017  1.00  0.00           C  
+ATOM    515  O   MET K   1      17.178   0.773  19.977  1.00  0.00           O  
+ATOM    516  N   MET K   2      19.204   0.043  20.631  1.00  0.00           N  
+ATOM    517  H   MET K   2      19.909  -0.666  20.497  1.00  0.00           H  
+ATOM    518  CA  MET K   2      19.721   1.268  21.189  1.00  0.00           C  
+ATOM    519  HA  MET K   2      19.609   2.050  20.452  1.00  0.00           H  
+ATOM    520  CB  MET K   2      18.983   1.700  22.490  1.00  0.00           C  
+ATOM    521  HB3 MET K   2      19.508   2.574  22.933  1.00  0.00           H  
+ATOM    522  HB2 MET K   2      17.966   2.048  22.197  1.00  0.00           H  
+ATOM    523  CG  MET K   2      18.804   0.585  23.545  1.00  0.00           C  
+ATOM    524  HG3 MET K   2      19.795   0.135  23.776  1.00  0.00           H  
+ATOM    525  HG2 MET K   2      18.181  -0.221  23.101  1.00  0.00           H  
+ATOM    526  SD  MET K   2      18.022   1.135  25.094  1.00  0.00           S  
+ATOM    527  CE  MET K   2      19.471   2.009  25.756  1.00  0.00           C  
+ATOM    528  HE1 MET K   2      19.274   2.381  26.784  1.00  0.00           H  
+ATOM    529  HE2 MET K   2      20.356   1.338  25.798  1.00  0.00           H  
+ATOM    530  HE3 MET K   2      19.739   2.883  25.126  1.00  0.00           H  
+ATOM    531  C   MET K   2      21.228   1.102  21.418  1.00  0.00           C  
+ATOM    532  O   MET K   2      21.725   1.206  22.535  1.00  0.00           O  
+ATOM    533  N   MET K   3      22.047   0.812  20.386  1.00  0.00           N  
+ATOM    534  H   MET K   3      22.991   0.604  20.622  1.00  0.00           H  
+ATOM    535  CA  MET K   3      21.790   0.826  18.955  1.00  0.00           C  
+ATOM    536  HA  MET K   3      21.154   1.675  18.753  1.00  0.00           H  
+ATOM    537  CB  MET K   3      23.103   1.027  18.148  1.00  0.00           C  
+ATOM    538  HB3 MET K   3      23.568   1.982  18.475  1.00  0.00           H  
+ATOM    539  HB2 MET K   3      22.825   1.146  17.076  1.00  0.00           H  
+ATOM    540  CG  MET K   3      24.160  -0.102  18.244  1.00  0.00           C  
+ATOM    541  HG3 MET K   3      24.904   0.087  17.438  1.00  0.00           H  
+ATOM    542  HG2 MET K   3      23.672  -1.069  17.992  1.00  0.00           H  
+ATOM    543  SD  MET K   3      25.067  -0.236  19.822  1.00  0.00           S  
+ATOM    544  CE  MET K   3      24.298  -1.795  20.352  1.00  0.00           C  
+ATOM    545  HE1 MET K   3      24.634  -2.078  21.372  1.00  0.00           H  
+ATOM    546  HE2 MET K   3      23.189  -1.715  20.367  1.00  0.00           H  
+ATOM    547  HE3 MET K   3      24.563  -2.623  19.661  1.00  0.00           H  
+ATOM    548  C   MET K   3      21.044  -0.412  18.388  1.00  0.00           C  
+ATOM    549  O   MET K   3      20.503  -0.301  17.256  1.00  0.00           O  
+ATOM    550  OXT MET K   3      20.873  -1.446  19.088  1.00  0.00           O  
+TER     551      MET K   3
+ATOM    552  N   ASN L   1       7.847   4.956  41.433  1.00  0.00           N  
+ATOM    553  H   ASN L   1       7.752   3.918  41.520  1.00  0.00           H  
+ATOM    554  H2  ASN L   1       7.790   5.443  42.345  1.00  0.00           H  
+ATOM    555  H3  ASN L   1       7.082   5.358  40.810  1.00  0.00           H  
+ATOM    556  CA  ASN L   1       9.107   5.283  40.699  1.00  0.00           C  
+ATOM    557  HA  ASN L   1       8.948   6.260  40.262  1.00  0.00           H  
+ATOM    558  CB  ASN L   1       9.349   4.263  39.540  1.00  0.00           C  
+ATOM    559  HB3 ASN L   1       8.468   4.274  38.861  1.00  0.00           H  
+ATOM    560  HB2 ASN L   1      10.236   4.551  38.941  1.00  0.00           H  
+ATOM    561  CG  ASN L   1       9.502   2.838  40.075  1.00  0.00           C  
+ATOM    562  OD1 ASN L   1       8.613   2.375  40.793  1.00  0.00           O  
+ATOM    563  ND2 ASN L   1      10.628   2.161  39.783  1.00  0.00           N  
+ATOM    564 HD21 ASN L   1      11.408   2.644  39.370  1.00  0.00           H  
+ATOM    565 HD22 ASN L   1      10.715   1.232  40.133  1.00  0.00           H  
+ATOM    566  C   ASN L   1      10.334   5.435  41.567  1.00  0.00           C  
+ATOM    567  O   ASN L   1      10.418   4.913  42.673  1.00  0.00           O  
+ATOM    568  N   ASN L   2      11.322   6.180  41.055  1.00  0.00           N  
+ATOM    569  H   ASN L   2      11.204   6.709  40.214  1.00  0.00           H  
+ATOM    570  CA  ASN L   2      12.639   6.305  41.621  1.00  0.00           C  
+ATOM    571  HA  ASN L   2      12.565   6.413  42.696  1.00  0.00           H  
+ATOM    572  CB  ASN L   2      13.555   5.105  41.226  1.00  0.00           C  
+ATOM    573  HB3 ASN L   2      13.178   4.198  41.747  1.00  0.00           H  
+ATOM    574  HB2 ASN L   2      14.603   5.268  41.547  1.00  0.00           H  
+ATOM    575  CG  ASN L   2      13.515   4.794  39.726  1.00  0.00           C  
+ATOM    576  OD1 ASN L   2      12.796   3.892  39.293  1.00  0.00           O  
+ATOM    577  ND2 ASN L   2      14.299   5.518  38.898  1.00  0.00           N  
+ATOM    578 HD21 ASN L   2      14.291   5.263  37.936  1.00  0.00           H  
+ATOM    579 HD22 ASN L   2      14.810   6.323  39.218  1.00  0.00           H  
+ATOM    580  C   ASN L   2      13.160   7.603  41.050  1.00  0.00           C  
+ATOM    581  O   ASN L   2      12.565   8.128  40.108  1.00  0.00           O  
+ATOM    582  N   ASN L   3      14.275   8.134  41.581  1.00  0.00           N  
+ATOM    583  H   ASN L   3      14.743   7.701  42.345  1.00  0.00           H  
+ATOM    584  CA  ASN L   3      14.915   9.321  41.045  1.00  0.00           C  
+ATOM    585  HA  ASN L   3      14.204  10.131  41.146  1.00  0.00           H  
+ATOM    586  CB  ASN L   3      16.183   9.705  41.857  1.00  0.00           C  
+ATOM    587  HB3 ASN L   3      15.866  10.051  42.865  1.00  0.00           H  
+ATOM    588  HB2 ASN L   3      16.727  10.537  41.366  1.00  0.00           H  
+ATOM    589  CG  ASN L   3      17.152   8.544  42.083  1.00  0.00           C  
+ATOM    590  OD1 ASN L   3      17.568   8.298  43.215  1.00  0.00           O  
+ATOM    591  ND2 ASN L   3      17.486   7.778  41.024  1.00  0.00           N  
+ATOM    592 HD21 ASN L   3      16.988   7.916  40.158  1.00  0.00           H  
+ATOM    593 HD22 ASN L   3      18.138   7.042  41.169  1.00  0.00           H  
+ATOM    594  C   ASN L   3      15.238   9.231  39.526  1.00  0.00           C  
+ATOM    595  O   ASN L   3      15.546   8.117  39.024  1.00  0.00           O  
+ATOM    596  OXT ASN L   3      15.126  10.274  38.834  1.00  0.00           O  
+TER     597      ASN L   3
+ATOM    598  N   PRO M   1      16.443  18.010  -0.787  1.00  0.00           N  
+ATOM    599  H   PRO M   1      16.806  17.313  -0.155  1.00  0.00           H  
+ATOM    600  H2  PRO M   1      17.265  18.339  -1.302  1.00  0.00           H  
+ATOM    601  CD  PRO M   1      15.365  17.450  -1.667  1.00  0.00           C  
+ATOM    602  HD3 PRO M   1      15.566  17.709  -2.729  1.00  0.00           H  
+ATOM    603  HD2 PRO M   1      15.333  16.345  -1.553  1.00  0.00           H  
+ATOM    604  CA  PRO M   1      15.890  19.118   0.036  1.00  0.00           C  
+ATOM    605  HA  PRO M   1      16.041  20.004  -0.560  1.00  0.00           H  
+ATOM    606  CB  PRO M   1      14.431  18.687   0.222  1.00  0.00           C  
+ATOM    607  HB3 PRO M   1      13.780  19.541   0.504  1.00  0.00           H  
+ATOM    608  HB2 PRO M   1      14.344  17.895   1.001  1.00  0.00           H  
+ATOM    609  CG  PRO M   1      14.068  18.108  -1.157  1.00  0.00           C  
+ATOM    610  HG3 PRO M   1      13.226  17.388  -1.101  1.00  0.00           H  
+ATOM    611  HG2 PRO M   1      13.786  18.937  -1.845  1.00  0.00           H  
+ATOM    612  C   PRO M   1      16.771  19.126   1.260  1.00  0.00           C  
+ATOM    613  O   PRO M   1      16.978  18.025   1.770  1.00  0.00           O  
+ATOM    614  N   PRO M   2      17.313  20.229   1.759  1.00  0.00           N  
+ATOM    615  CD  PRO M   2      16.932  21.594   1.384  1.00  0.00           C  
+ATOM    616  HD3 PRO M   2      15.873  21.779   1.669  1.00  0.00           H  
+ATOM    617  HD2 PRO M   2      17.078  21.756   0.291  1.00  0.00           H  
+ATOM    618  CA  PRO M   2      18.494  20.192   2.607  1.00  0.00           C  
+ATOM    619  HA  PRO M   2      18.378  19.426   3.361  1.00  0.00           H  
+ATOM    620  CB  PRO M   2      18.509  21.599   3.231  1.00  0.00           C  
+ATOM    621  HB3 PRO M   2      17.853  21.587   4.130  1.00  0.00           H  
+ATOM    622  HB2 PRO M   2      19.522  21.929   3.539  1.00  0.00           H  
+ATOM    623  CG  PRO M   2      17.876  22.515   2.171  1.00  0.00           C  
+ATOM    624  HG3 PRO M   2      17.346  23.377   2.624  1.00  0.00           H  
+ATOM    625  HG2 PRO M   2      18.661  22.896   1.483  1.00  0.00           H  
+ATOM    626  C   PRO M   2      19.776  19.834   1.843  1.00  0.00           C  
+ATOM    627  O   PRO M   2      20.474  18.947   2.335  1.00  0.00           O  
+ATOM    628  N   PRO M   3      20.162  20.468   0.738  1.00  0.00           N  
+ATOM    629  CD  PRO M   3      21.256  21.447   0.891  1.00  0.00           C  
+ATOM    630  HD3 PRO M   3      21.805  21.344   1.857  1.00  0.00           H  
+ATOM    631  HD2 PRO M   3      20.811  22.463   0.826  1.00  0.00           H  
+ATOM    632  CA  PRO M   3      20.418  19.674  -0.468  1.00  0.00           C  
+ATOM    633  HA  PRO M   3      20.958  18.773  -0.208  1.00  0.00           H  
+ATOM    634  CB  PRO M   3      21.281  20.600  -1.328  1.00  0.00           C  
+ATOM    635  HB3 PRO M   3      20.646  21.384  -1.797  1.00  0.00           H  
+ATOM    636  HB2 PRO M   3      21.823  20.040  -2.117  1.00  0.00           H  
+ATOM    637  CG  PRO M   3      22.205  21.226  -0.291  1.00  0.00           C  
+ATOM    638  HG3 PRO M   3      22.991  20.492  -0.002  1.00  0.00           H  
+ATOM    639  HG2 PRO M   3      22.680  22.163  -0.644  1.00  0.00           H  
+ATOM    640  C   PRO M   3      19.155  19.269  -1.197  1.00  0.00           C  
+ATOM    641  O   PRO M   3      18.999  18.062  -1.530  1.00  0.00           O  
+ATOM    642  OXT PRO M   3      18.262  20.129  -1.432  1.00  0.00           O  
+TER     643      PRO M   3
+ATOM    644  N   GLN N   1      18.466  18.527  19.326  1.00  0.00           N  
+ATOM    645  H   GLN N   1      19.264  18.517  20.025  1.00  0.00           H  
+ATOM    646  H2  GLN N   1      18.339  19.517  19.000  1.00  0.00           H  
+ATOM    647  H3  GLN N   1      18.716  17.897  18.529  1.00  0.00           H  
+ATOM    648  CA  GLN N   1      17.233  18.013  20.018  1.00  0.00           C  
+ATOM    649  HA  GLN N   1      16.461  17.911  19.268  1.00  0.00           H  
+ATOM    650  CB  GLN N   1      17.491  16.620  20.684  1.00  0.00           C  
+ATOM    651  HB3 GLN N   1      16.645  16.411  21.382  1.00  0.00           H  
+ATOM    652  HB2 GLN N   1      18.410  16.649  21.309  1.00  0.00           H  
+ATOM    653  CG  GLN N   1      17.545  15.398  19.723  1.00  0.00           C  
+ATOM    654  HG3 GLN N   1      16.605  15.348  19.133  1.00  0.00           H  
+ATOM    655  HG2 GLN N   1      17.620  14.463  20.318  1.00  0.00           H  
+ATOM    656  CD  GLN N   1      18.706  15.475  18.726  1.00  0.00           C  
+ATOM    657  OE1 GLN N   1      18.686  16.298  17.808  1.00  0.00           O  
+ATOM    658  NE2 GLN N   1      19.755  14.648  18.917  1.00  0.00           N  
+ATOM    659 HE21 GLN N   1      19.790  14.063  19.721  1.00  0.00           H  
+ATOM    660 HE22 GLN N   1      20.514  14.714  18.275  1.00  0.00           H  
+ATOM    661  C   GLN N   1      16.689  19.007  21.030  1.00  0.00           C  
+ATOM    662  O   GLN N   1      15.484  19.171  21.189  1.00  0.00           O  
+ATOM    663  N   GLN N   2      17.610  19.742  21.668  1.00  0.00           N  
+ATOM    664  H   GLN N   2      18.572  19.430  21.632  1.00  0.00           H  
+ATOM    665  CA  GLN N   2      17.408  20.906  22.497  1.00  0.00           C  
+ATOM    666  HA  GLN N   2      16.592  20.732  23.186  1.00  0.00           H  
+ATOM    667  CB  GLN N   2      17.251  22.238  21.687  1.00  0.00           C  
+ATOM    668  HB3 GLN N   2      18.183  22.479  21.129  1.00  0.00           H  
+ATOM    669  HB2 GLN N   2      17.104  23.047  22.440  1.00  0.00           H  
+ATOM    670  CG  GLN N   2      16.064  22.320  20.683  1.00  0.00           C  
+ATOM    671  HG3 GLN N   2      15.831  23.395  20.520  1.00  0.00           H  
+ATOM    672  HG2 GLN N   2      15.172  21.836  21.133  1.00  0.00           H  
+ATOM    673  CD  GLN N   2      16.320  21.702  19.298  1.00  0.00           C  
+ATOM    674  OE1 GLN N   2      17.348  21.100  18.981  1.00  0.00           O  
+ATOM    675  NE2 GLN N   2      15.311  21.848  18.406  1.00  0.00           N  
+ATOM    676 HE21 GLN N   2      15.455  21.489  17.489  1.00  0.00           H  
+ATOM    677 HE22 GLN N   2      14.468  22.302  18.679  1.00  0.00           H  
+ATOM    678  C   GLN N   2      18.711  20.935  23.268  1.00  0.00           C  
+ATOM    679  O   GLN N   2      18.758  20.907  24.494  1.00  0.00           O  
+ATOM    680  N   GLN N   3      19.801  20.880  22.480  1.00  0.00           N  
+ATOM    681  H   GLN N   3      19.711  21.045  21.504  1.00  0.00           H  
+ATOM    682  CA  GLN N   3      21.032  20.204  22.804  1.00  0.00           C  
+ATOM    683  HA  GLN N   3      21.112  20.071  23.875  1.00  0.00           H  
+ATOM    684  CB  GLN N   3      22.241  21.028  22.277  1.00  0.00           C  
+ATOM    685  HB3 GLN N   3      22.343  21.925  22.926  1.00  0.00           H  
+ATOM    686  HB2 GLN N   3      23.158  20.414  22.423  1.00  0.00           H  
+ATOM    687  CG  GLN N   3      22.179  21.513  20.797  1.00  0.00           C  
+ATOM    688  HG3 GLN N   3      21.447  22.346  20.727  1.00  0.00           H  
+ATOM    689  HG2 GLN N   3      23.168  21.914  20.494  1.00  0.00           H  
+ATOM    690  CD  GLN N   3      21.737  20.468  19.765  1.00  0.00           C  
+ATOM    691  OE1 GLN N   3      20.656  20.556  19.176  1.00  0.00           O  
+ATOM    692  NE2 GLN N   3      22.583  19.439  19.544  1.00  0.00           N  
+ATOM    693 HE21 GLN N   3      22.276  18.738  18.913  1.00  0.00           H  
+ATOM    694 HE22 GLN N   3      23.211  19.201  20.282  1.00  0.00           H  
+ATOM    695  C   GLN N   3      21.015  18.784  22.170  1.00  0.00           C  
+ATOM    696  O   GLN N   3      22.007  18.036  22.349  1.00  0.00           O  
+ATOM    697  OXT GLN N   3      20.034  18.455  21.442  1.00  0.00           O  
+TER     698      GLN N   3
+ATOM    699  N   ARG O   1      13.197  12.006  38.356  1.00  0.00           N  
+ATOM    700  H   ARG O   1      12.999  12.620  39.174  1.00  0.00           H  
+ATOM    701  H2  ARG O   1      12.269  11.679  37.986  1.00  0.00           H  
+ATOM    702  H3  ARG O   1      13.750  11.172  38.695  1.00  0.00           H  
+ATOM    703  CA  ARG O   1      14.066  12.739  37.389  1.00  0.00           C  
+ATOM    704  HA  ARG O   1      14.926  12.115  37.195  1.00  0.00           H  
+ATOM    705  CB  ARG O   1      13.334  13.054  36.042  1.00  0.00           C  
+ATOM    706  HB3 ARG O   1      12.240  12.946  36.174  1.00  0.00           H  
+ATOM    707  HB2 ARG O   1      13.455  14.125  35.764  1.00  0.00           H  
+ATOM    708  CG  ARG O   1      13.771  12.232  34.793  1.00  0.00           C  
+ATOM    709  HG3 ARG O   1      14.700  12.686  34.379  1.00  0.00           H  
+ATOM    710  HG2 ARG O   1      12.982  12.358  34.015  1.00  0.00           H  
+ATOM    711  CD  ARG O   1      14.046  10.720  34.943  1.00  0.00           C  
+ATOM    712  HD3 ARG O   1      15.007  10.578  35.490  1.00  0.00           H  
+ATOM    713  HD2 ARG O   1      14.129  10.241  33.939  1.00  0.00           H  
+ATOM    714  NE  ARG O   1      12.915  10.079  35.682  1.00  0.00           N  
+ATOM    715  HE  ARG O   1      12.017  10.557  35.770  1.00  0.00           H  
+ATOM    716  CZ  ARG O   1      13.066   9.114  36.583  1.00  0.00           C  
+ATOM    717  NH1 ARG O   1      14.162   8.397  36.660  1.00  0.00           N  
+ATOM    718 HH11 ARG O   1      14.506   8.224  37.601  1.00  0.00           H  
+ATOM    719 HH12 ARG O   1      14.856   8.580  35.990  1.00  0.00           H  
+ATOM    720  NH2 ARG O   1      12.139   8.971  37.503  1.00  0.00           N  
+ATOM    721 HH21 ARG O   1      11.387   9.654  37.539  1.00  0.00           H  
+ATOM    722 HH22 ARG O   1      12.371   8.514  38.365  1.00  0.00           H  
+ATOM    723  C   ARG O   1      14.603  13.965  38.096  1.00  0.00           C  
+ATOM    724  O   ARG O   1      14.263  14.199  39.254  1.00  0.00           O  
+ATOM    725  N   ARG O   2      15.461  14.778  37.450  1.00  0.00           N  
+ATOM    726  H   ARG O   2      15.751  14.601  36.516  1.00  0.00           H  
+ATOM    727  CA  ARG O   2      16.075  15.905  38.126  1.00  0.00           C  
+ATOM    728  HA  ARG O   2      15.897  15.832  39.190  1.00  0.00           H  
+ATOM    729  CB  ARG O   2      15.435  17.234  37.641  1.00  0.00           C  
+ATOM    730  HB3 ARG O   2      14.339  17.125  37.831  1.00  0.00           H  
+ATOM    731  HB2 ARG O   2      15.550  17.327  36.539  1.00  0.00           H  
+ATOM    732  CG  ARG O   2      15.885  18.555  38.317  1.00  0.00           C  
+ATOM    733  HG3 ARG O   2      16.845  18.909  37.881  1.00  0.00           H  
+ATOM    734  HG2 ARG O   2      15.126  19.321  38.033  1.00  0.00           H  
+ATOM    735  CD  ARG O   2      15.962  18.549  39.857  1.00  0.00           C  
+ATOM    736  HD3 ARG O   2      15.799  19.581  40.245  1.00  0.00           H  
+ATOM    737  HD2 ARG O   2      15.188  17.874  40.284  1.00  0.00           H  
+ATOM    738  NE  ARG O   2      17.352  18.142  40.239  1.00  0.00           N  
+ATOM    739  HE  ARG O   2      18.121  18.477  39.652  1.00  0.00           H  
+ATOM    740  CZ  ARG O   2      17.710  17.239  41.140  1.00  0.00           C  
+ATOM    741  NH1 ARG O   2      18.979  16.895  41.217  1.00  0.00           N  
+ATOM    742 HH11 ARG O   2      19.219  16.040  41.645  1.00  0.00           H  
+ATOM    743 HH12 ARG O   2      19.597  17.229  40.480  1.00  0.00           H  
+ATOM    744  NH2 ARG O   2      16.853  16.641  41.937  1.00  0.00           N  
+ATOM    745 HH21 ARG O   2      17.194  15.995  42.604  1.00  0.00           H  
+ATOM    746 HH22 ARG O   2      15.902  16.906  41.882  1.00  0.00           H  
+ATOM    747  C   ARG O   2      17.587  15.823  38.011  1.00  0.00           C  
+ATOM    748  O   ARG O   2      18.215  15.038  38.716  1.00  0.00           O  
+ATOM    749  N   ARG O   3      18.214  16.634  37.141  1.00  0.00           N  
+ATOM    750  H   ARG O   3      17.706  17.270  36.575  1.00  0.00           H  
+ATOM    751  CA  ARG O   3      19.645  16.855  37.195  1.00  0.00           C  
+ATOM    752  HA  ARG O   3      20.148  15.913  37.375  1.00  0.00           H  
+ATOM    753  CB  ARG O   3      20.175  17.462  35.869  1.00  0.00           C  
+ATOM    754  HB3 ARG O   3      19.994  16.703  35.074  1.00  0.00           H  
+ATOM    755  HB2 ARG O   3      19.587  18.369  35.610  1.00  0.00           H  
+ATOM    756  CG  ARG O   3      21.683  17.807  35.891  1.00  0.00           C  
+ATOM    757  HG3 ARG O   3      22.192  17.060  36.541  1.00  0.00           H  
+ATOM    758  HG2 ARG O   3      22.095  17.687  34.863  1.00  0.00           H  
+ATOM    759  CD  ARG O   3      21.990  19.241  36.358  1.00  0.00           C  
+ATOM    760  HD3 ARG O   3      21.415  19.551  37.256  1.00  0.00           H  
+ATOM    761  HD2 ARG O   3      21.731  19.961  35.548  1.00  0.00           H  
+ATOM    762  NE  ARG O   3      23.460  19.333  36.637  1.00  0.00           N  
+ATOM    763  HE  ARG O   3      24.066  19.646  35.918  1.00  0.00           H  
+ATOM    764  CZ  ARG O   3      24.005  19.057  37.817  1.00  0.00           C  
+ATOM    765  NH1 ARG O   3      23.334  18.606  38.853  1.00  0.00           N  
+ATOM    766 HH11 ARG O   3      23.785  18.372  39.697  1.00  0.00           H  
+ATOM    767 HH12 ARG O   3      22.354  18.342  38.769  1.00  0.00           H  
+ATOM    768  NH2 ARG O   3      25.305  19.237  37.968  1.00  0.00           N  
+ATOM    769 HH21 ARG O   3      25.711  19.044  38.850  1.00  0.00           H  
+ATOM    770 HH22 ARG O   3      25.839  19.587  37.212  1.00  0.00           H  
+ATOM    771  C   ARG O   3      19.976  17.794  38.376  1.00  0.00           C  
+ATOM    772  O   ARG O   3      20.857  17.451  39.206  1.00  0.00           O  
+ATOM    773  OXT ARG O   3      19.345  18.874  38.494  1.00  0.00           O  
+TER     774      ARG O   3
+ATOM    775  N   SER P   1      16.142  36.560  -0.044  1.00  0.00           N  
+ATOM    776  H   SER P   1      17.054  36.321  -0.509  1.00  0.00           H  
+ATOM    777  H2  SER P   1      15.443  35.811  -0.187  1.00  0.00           H  
+ATOM    778  H3  SER P   1      15.803  37.471  -0.447  1.00  0.00           H  
+ATOM    779  CA  SER P   1      16.527  36.734   1.407  1.00  0.00           C  
+ATOM    780  HA  SER P   1      16.132  35.879   1.938  1.00  0.00           H  
+ATOM    781  CB  SER P   1      18.085  36.716   1.613  1.00  0.00           C  
+ATOM    782  HB3 SER P   1      18.431  37.573   2.235  1.00  0.00           H  
+ATOM    783  HB2 SER P   1      18.366  35.796   2.174  1.00  0.00           H  
+ATOM    784  OG  SER P   1      18.801  36.713   0.372  1.00  0.00           O  
+ATOM    785  HG  SER P   1      19.678  37.154   0.562  1.00  0.00           H  
+ATOM    786  C   SER P   1      15.882  37.936   2.062  1.00  0.00           C  
+ATOM    787  O   SER P   1      15.115  37.771   2.998  1.00  0.00           O  
+ATOM    788  N   SER P   2      16.109  39.183   1.608  1.00  0.00           N  
+ATOM    789  H   SER P   2      15.708  39.926   2.143  1.00  0.00           H  
+ATOM    790  CA  SER P   2      16.919  39.600   0.469  1.00  0.00           C  
+ATOM    791  HA  SER P   2      17.502  38.774   0.106  1.00  0.00           H  
+ATOM    792  CB  SER P   2      16.091  40.108  -0.728  1.00  0.00           C  
+ATOM    793  HB3 SER P   2      16.759  40.530  -1.515  1.00  0.00           H  
+ATOM    794  HB2 SER P   2      15.397  40.912  -0.385  1.00  0.00           H  
+ATOM    795  OG  SER P   2      15.351  39.012  -1.280  1.00  0.00           O  
+ATOM    796  HG  SER P   2      14.778  39.396  -1.962  1.00  0.00           H  
+ATOM    797  C   SER P   2      17.943  40.605   0.912  1.00  0.00           C  
+ATOM    798  O   SER P   2      17.650  41.508   1.689  1.00  0.00           O  
+ATOM    799  N   SER P   3      19.189  40.376   0.478  1.00  0.00           N  
+ATOM    800  H   SER P   3      19.402  39.729  -0.246  1.00  0.00           H  
+ATOM    801  CA  SER P   3      20.338  40.525   1.342  1.00  0.00           C  
+ATOM    802  HA  SER P   3      20.089  41.076   2.239  1.00  0.00           H  
+ATOM    803  CB  SER P   3      21.578  41.137   0.646  1.00  0.00           C  
+ATOM    804  HB3 SER P   3      21.874  40.500  -0.218  1.00  0.00           H  
+ATOM    805  HB2 SER P   3      22.432  41.165   1.360  1.00  0.00           H  
+ATOM    806  OG  SER P   3      21.299  42.454   0.168  1.00  0.00           O  
+ATOM    807  HG  SER P   3      20.965  42.951   0.921  1.00  0.00           H  
+ATOM    808  C   SER P   3      20.660  39.070   1.731  1.00  0.00           C  
+ATOM    809  O   SER P   3      20.856  38.244   0.796  1.00  0.00           O  
+ATOM    810  OXT SER P   3      20.605  38.740   2.940  1.00  0.00           O  
+TER     811      SER P   3
+ATOM    812  N   THR Q   1      17.644  38.466  15.943  1.00  0.00           N  
+ATOM    813  H   THR Q   1      17.185  37.531  15.984  1.00  0.00           H  
+ATOM    814  H2  THR Q   1      17.027  39.119  16.497  1.00  0.00           H  
+ATOM    815  H3  THR Q   1      17.742  38.794  14.966  1.00  0.00           H  
+ATOM    816  CA  THR Q   1      18.966  38.371  16.665  1.00  0.00           C  
+ATOM    817  HA  THR Q   1      19.435  39.345  16.649  1.00  0.00           H  
+ATOM    818  CB  THR Q   1      19.915  37.303  16.120  1.00  0.00           C  
+ATOM    819  HB  THR Q   1      19.590  36.271  16.402  1.00  0.00           H  
+ATOM    820  OG1 THR Q   1      21.217  37.555  16.625  1.00  0.00           O  
+ATOM    821  HG1 THR Q   1      21.766  36.787  16.419  1.00  0.00           H  
+ATOM    822  CG2 THR Q   1      20.026  37.393  14.589  1.00  0.00           C  
+ATOM    823 HG21 THR Q   1      20.344  38.410  14.273  1.00  0.00           H  
+ATOM    824 HG22 THR Q   1      19.072  37.134  14.087  1.00  0.00           H  
+ATOM    825 HG23 THR Q   1      20.792  36.676  14.220  1.00  0.00           H  
+ATOM    826  C   THR Q   1      18.561  38.043  18.063  1.00  0.00           C  
+ATOM    827  O   THR Q   1      17.822  37.082  18.234  1.00  0.00           O  
+ATOM    828  N   THR Q   2      18.878  38.937  19.017  1.00  0.00           N  
+ATOM    829  H   THR Q   2      19.783  39.354  19.072  1.00  0.00           H  
+ATOM    830  CA  THR Q   2      17.877  39.593  19.866  1.00  0.00           C  
+ATOM    831  HA  THR Q   2      18.432  40.298  20.459  1.00  0.00           H  
+ATOM    832  CB  THR Q   2      16.845  40.444  19.103  1.00  0.00           C  
+ATOM    833  HB  THR Q   2      16.098  40.880  19.812  1.00  0.00           H  
+ATOM    834  OG1 THR Q   2      16.156  39.691  18.103  1.00  0.00           O  
+ATOM    835  HG1 THR Q   2      15.728  38.993  18.638  1.00  0.00           H  
+ATOM    836  CG2 THR Q   2      17.557  41.612  18.403  1.00  0.00           C  
+ATOM    837 HG21 THR Q   2      18.300  41.257  17.663  1.00  0.00           H  
+ATOM    838 HG22 THR Q   2      18.080  42.245  19.153  1.00  0.00           H  
+ATOM    839 HG23 THR Q   2      16.812  42.249  17.878  1.00  0.00           H  
+ATOM    840  C   THR Q   2      17.121  38.706  20.843  1.00  0.00           C  
+ATOM    841  O   THR Q   2      16.185  38.018  20.440  1.00  0.00           O  
+ATOM    842  N   THR Q   3      17.428  38.738  22.146  1.00  0.00           N  
+ATOM    843  H   THR Q   3      16.894  38.211  22.811  1.00  0.00           H  
+ATOM    844  CA  THR Q   3      18.369  39.601  22.846  1.00  0.00           C  
+ATOM    845  HA  THR Q   3      18.284  40.611  22.480  1.00  0.00           H  
+ATOM    846  CB  THR Q   3      19.839  39.162  22.864  1.00  0.00           C  
+ATOM    847  HB  THR Q   3      20.393  39.779  23.613  1.00  0.00           H  
+ATOM    848  OG1 THR Q   3      20.478  39.343  21.603  1.00  0.00           O  
+ATOM    849  HG1 THR Q   3      21.401  39.150  21.790  1.00  0.00           H  
+ATOM    850  CG2 THR Q   3      19.970  37.677  23.236  1.00  0.00           C  
+ATOM    851 HG21 THR Q   3      19.479  37.487  24.216  1.00  0.00           H  
+ATOM    852 HG22 THR Q   3      19.480  37.037  22.473  1.00  0.00           H  
+ATOM    853 HG23 THR Q   3      21.035  37.382  23.319  1.00  0.00           H  
+ATOM    854  C   THR Q   3      17.893  39.656  24.308  1.00  0.00           C  
+ATOM    855  O   THR Q   3      18.436  40.504  25.062  1.00  0.00           O  
+ATOM    856  OXT THR Q   3      16.993  38.853  24.679  1.00  0.00           O  
+TER     857      THR Q   3
+ATOM    858  N   VAL R   1      18.906  36.782  39.918  1.00  0.00           N  
+ATOM    859  H   VAL R   1      19.584  36.310  39.283  1.00  0.00           H  
+ATOM    860  H2  VAL R   1      19.537  37.078  40.724  1.00  0.00           H  
+ATOM    861  H3  VAL R   1      18.152  36.157  40.238  1.00  0.00           H  
+ATOM    862  CA  VAL R   1      18.424  38.028  39.255  1.00  0.00           C  
+ATOM    863  HA  VAL R   1      19.297  38.623  39.083  1.00  0.00           H  
+ATOM    864  CB  VAL R   1      17.890  37.721  37.843  1.00  0.00           C  
+ATOM    865  HB  VAL R   1      18.756  37.372  37.227  1.00  0.00           H  
+ATOM    866  CG1 VAL R   1      16.827  36.598  37.820  1.00  0.00           C  
+ATOM    867 HG11 VAL R   1      17.226  35.633  38.192  1.00  0.00           H  
+ATOM    868 HG12 VAL R   1      16.487  36.436  36.773  1.00  0.00           H  
+ATOM    869 HG13 VAL R   1      15.934  36.878  38.418  1.00  0.00           H  
+ATOM    870  CG2 VAL R   1      17.357  39.005  37.170  1.00  0.00           C  
+ATOM    871 HG21 VAL R   1      17.107  38.802  36.106  1.00  0.00           H  
+ATOM    872 HG22 VAL R   1      16.435  39.374  37.667  1.00  0.00           H  
+ATOM    873 HG23 VAL R   1      18.121  39.813  37.193  1.00  0.00           H  
+ATOM    874  C   VAL R   1      17.460  38.838  40.124  1.00  0.00           C  
+ATOM    875  O   VAL R   1      16.298  38.474  40.266  1.00  0.00           O  
+ATOM    876  N   VAL R   2      17.844  39.940  40.810  1.00  0.00           N  
+ATOM    877  H   VAL R   2      17.097  40.407  41.272  1.00  0.00           H  
+ATOM    878  CA  VAL R   2      19.158  40.532  41.066  1.00  0.00           C  
+ATOM    879  HA  VAL R   2      19.677  39.816  41.677  1.00  0.00           H  
+ATOM    880  CB  VAL R   2      19.006  41.778  41.951  1.00  0.00           C  
+ATOM    881  HB  VAL R   2      18.433  41.470  42.859  1.00  0.00           H  
+ATOM    882  CG1 VAL R   2      18.198  42.886  41.242  1.00  0.00           C  
+ATOM    883 HG11 VAL R   2      17.202  42.525  40.916  1.00  0.00           H  
+ATOM    884 HG12 VAL R   2      18.742  43.261  40.349  1.00  0.00           H  
+ATOM    885 HG13 VAL R   2      18.047  43.745  41.930  1.00  0.00           H  
+ATOM    886  CG2 VAL R   2      20.372  42.312  42.432  1.00  0.00           C  
+ATOM    887 HG21 VAL R   2      20.939  41.522  42.968  1.00  0.00           H  
+ATOM    888 HG22 VAL R   2      20.221  43.162  43.131  1.00  0.00           H  
+ATOM    889 HG23 VAL R   2      20.984  42.680  41.581  1.00  0.00           H  
+ATOM    890  C   VAL R   2      20.027  40.818  39.833  1.00  0.00           C  
+ATOM    891  O   VAL R   2      19.558  41.351  38.832  1.00  0.00           O  
+ATOM    892  N   VAL R   3      21.321  40.441  39.813  1.00  0.00           N  
+ATOM    893  H   VAL R   3      21.847  40.669  39.002  1.00  0.00           H  
+ATOM    894  CA  VAL R   3      22.000  39.551  40.745  1.00  0.00           C  
+ATOM    895  HA  VAL R   3      21.785  39.886  41.748  1.00  0.00           H  
+ATOM    896  CB  VAL R   3      23.524  39.588  40.609  1.00  0.00           C  
+ATOM    897  HB  VAL R   3      23.960  38.800  41.268  1.00  0.00           H  
+ATOM    898  CG1 VAL R   3      23.993  39.329  39.161  1.00  0.00           C  
+ATOM    899 HG11 VAL R   3      25.103  39.332  39.118  1.00  0.00           H  
+ATOM    900 HG12 VAL R   3      23.621  40.109  38.467  1.00  0.00           H  
+ATOM    901 HG13 VAL R   3      23.641  38.339  38.803  1.00  0.00           H  
+ATOM    902  CG2 VAL R   3      24.028  40.960  41.104  1.00  0.00           C  
+ATOM    903 HG21 VAL R   3      25.137  40.996  41.060  1.00  0.00           H  
+ATOM    904 HG22 VAL R   3      23.627  41.779  40.471  1.00  0.00           H  
+ATOM    905 HG23 VAL R   3      23.713  41.136  42.154  1.00  0.00           H  
+ATOM    906  C   VAL R   3      21.426  38.114  40.639  1.00  0.00           C  
+ATOM    907  O   VAL R   3      21.504  37.461  39.566  1.00  0.00           O  
+ATOM    908  OXT VAL R   3      20.734  37.688  41.608  1.00  0.00           O  
+TER     909      VAL R   3
+ATOM    910  N   TRP S   1      37.595  -0.878   1.056  1.00  0.00           N  
+ATOM    911  H   TRP S   1      38.279  -0.206   1.506  1.00  0.00           H  
+ATOM    912  H2  TRP S   1      36.659  -0.666   1.436  1.00  0.00           H  
+ATOM    913  H3  TRP S   1      37.939  -1.785   1.437  1.00  0.00           H  
+ATOM    914  CA  TRP S   1      37.660  -0.895  -0.435  1.00  0.00           C  
+ATOM    915  HA  TRP S   1      36.795  -1.481  -0.717  1.00  0.00           H  
+ATOM    916  CB  TRP S   1      38.887  -1.720  -0.938  1.00  0.00           C  
+ATOM    917  HB3 TRP S   1      39.282  -1.273  -1.878  1.00  0.00           H  
+ATOM    918  HB2 TRP S   1      39.722  -1.659  -0.208  1.00  0.00           H  
+ATOM    919  CG  TRP S   1      38.595  -3.162  -1.224  1.00  0.00           C  
+ATOM    920  CD1 TRP S   1      38.247  -3.661  -2.453  1.00  0.00           C  
+ATOM    921  HD1 TRP S   1      38.186  -3.063  -3.357  1.00  0.00           H  
+ATOM    922  NE1 TRP S   1      38.000  -5.009  -2.349  1.00  0.00           N  
+ATOM    923  HE1 TRP S   1      37.752  -5.626  -3.065  1.00  0.00           H  
+ATOM    924  CE2 TRP S   1      38.189  -5.411  -1.061  1.00  0.00           C  
+ATOM    925  CD2 TRP S   1      38.572  -4.274  -0.310  1.00  0.00           C  
+ATOM    926  CE3 TRP S   1      38.842  -4.413   1.053  1.00  0.00           C  
+ATOM    927  HE3 TRP S   1      39.178  -3.582   1.654  1.00  0.00           H  
+ATOM    928  CZ3 TRP S   1      38.714  -5.677   1.636  1.00  0.00           C  
+ATOM    929  HZ3 TRP S   1      38.928  -5.800   2.690  1.00  0.00           H  
+ATOM    930  CZ2 TRP S   1      38.056  -6.662  -0.482  1.00  0.00           C  
+ATOM    931  HZ2 TRP S   1      37.760  -7.524  -1.059  1.00  0.00           H  
+ATOM    932  CH2 TRP S   1      38.324  -6.781   0.884  1.00  0.00           C  
+ATOM    933  HH2 TRP S   1      38.236  -7.747   1.365  1.00  0.00           H  
+ATOM    934  C   TRP S   1      37.408   0.389  -1.238  1.00  0.00           C  
+ATOM    935  O   TRP S   1      36.586   0.346  -2.145  1.00  0.00           O  
+ATOM    936  N   TRP S   2      37.993   1.587  -1.009  1.00  0.00           N  
+ATOM    937  H   TRP S   2      37.683   2.295  -1.638  1.00  0.00           H  
+ATOM    938  CA  TRP S   2      38.961   2.069  -0.034  1.00  0.00           C  
+ATOM    939  HA  TRP S   2      38.504   1.918   0.930  1.00  0.00           H  
+ATOM    940  CB  TRP S   2      39.184   3.597  -0.197  1.00  0.00           C  
+ATOM    941  HB3 TRP S   2      39.865   3.975   0.595  1.00  0.00           H  
+ATOM    942  HB2 TRP S   2      39.675   3.785  -1.178  1.00  0.00           H  
+ATOM    943  CG  TRP S   2      37.914   4.385  -0.115  1.00  0.00           C  
+ATOM    944  CD1 TRP S   2      37.349   5.145  -1.108  1.00  0.00           C  
+ATOM    945  HD1 TRP S   2      37.801   5.314  -2.079  1.00  0.00           H  
+ATOM    946  NE1 TRP S   2      36.147   5.651  -0.670  1.00  0.00           N  
+ATOM    947  HE1 TRP S   2      35.531   6.233  -1.156  1.00  0.00           H  
+ATOM    948  CE2 TRP S   2      35.910   5.231   0.606  1.00  0.00           C  
+ATOM    949  CD2 TRP S   2      37.004   4.425   1.001  1.00  0.00           C  
+ATOM    950  CE3 TRP S   2      37.011   3.853   2.276  1.00  0.00           C  
+ATOM    951  HE3 TRP S   2      37.830   3.235   2.620  1.00  0.00           H  
+ATOM    952  CZ3 TRP S   2      35.927   4.097   3.124  1.00  0.00           C  
+ATOM    953  HZ3 TRP S   2      35.919   3.663   4.117  1.00  0.00           H  
+ATOM    954  CZ2 TRP S   2      34.836   5.471   1.447  1.00  0.00           C  
+ATOM    955  HZ2 TRP S   2      34.005   6.086   1.141  1.00  0.00           H  
+ATOM    956  CH2 TRP S   2      34.860   4.892   2.718  1.00  0.00           C  
+ATOM    957  HH2 TRP S   2      34.036   5.064   3.399  1.00  0.00           H  
+ATOM    958  C   TRP S   2      40.294   1.339   0.030  1.00  0.00           C  
+ATOM    959  O   TRP S   2      40.636   0.581  -0.865  1.00  0.00           O  
+ATOM    960  N   TRP S   3      41.025   1.552   1.145  1.00  0.00           N  
+ATOM    961  H   TRP S   3      40.920   2.417   1.612  1.00  0.00           H  
+ATOM    962  CA  TRP S   3      41.341   0.489   2.096  1.00  0.00           C  
+ATOM    963  HA  TRP S   3      41.647   1.019   2.986  1.00  0.00           H  
+ATOM    964  CB  TRP S   3      42.562  -0.442   1.776  1.00  0.00           C  
+ATOM    965  HB3 TRP S   3      43.447   0.214   1.635  1.00  0.00           H  
+ATOM    966  HB2 TRP S   3      42.751  -1.041   2.695  1.00  0.00           H  
+ATOM    967  CG  TRP S   3      42.502  -1.390   0.614  1.00  0.00           C  
+ATOM    968  CD1 TRP S   3      42.037  -2.678   0.687  1.00  0.00           C  
+ATOM    969  HD1 TRP S   3      41.580  -3.093   1.579  1.00  0.00           H  
+ATOM    970  NE1 TRP S   3      42.176  -3.294  -0.534  1.00  0.00           N  
+ATOM    971  HE1 TRP S   3      41.845  -4.177  -0.786  1.00  0.00           H  
+ATOM    972  CE2 TRP S   3      42.768  -2.433  -1.411  1.00  0.00           C  
+ATOM    973  CD2 TRP S   3      43.008  -1.219  -0.724  1.00  0.00           C  
+ATOM    974  CE3 TRP S   3      43.642  -0.169  -1.393  1.00  0.00           C  
+ATOM    975  HE3 TRP S   3      43.820   0.771  -0.894  1.00  0.00           H  
+ATOM    976  CZ3 TRP S   3      44.007  -0.346  -2.731  1.00  0.00           C  
+ATOM    977  HZ3 TRP S   3      44.488   0.465  -3.263  1.00  0.00           H  
+ATOM    978  CZ2 TRP S   3      43.130  -2.610  -2.737  1.00  0.00           C  
+ATOM    979  HZ2 TRP S   3      42.945  -3.538  -3.251  1.00  0.00           H  
+ATOM    980  CH2 TRP S   3      43.756  -1.545  -3.392  1.00  0.00           C  
+ATOM    981  HH2 TRP S   3      44.052  -1.652  -4.428  1.00  0.00           H  
+ATOM    982  C   TRP S   3      40.030  -0.219   2.538  1.00  0.00           C  
+ATOM    983  O   TRP S   3      39.038   0.529   2.779  1.00  0.00           O  
+ATOM    984  OXT TRP S   3      39.914  -1.468   2.541  1.00  0.00           O  
+TER     985      TRP S   3
+ATOM    986  N   TYR T   1      39.204  -0.462  17.154  1.00  0.00           N  
+ATOM    987  H   TYR T   1      40.021  -1.093  17.284  1.00  0.00           H  
+ATOM    988  H2  TYR T   1      39.527   0.512  17.407  1.00  0.00           H  
+ATOM    989  H3  TYR T   1      38.872  -0.495  16.172  1.00  0.00           H  
+ATOM    990  CA  TYR T   1      38.129  -0.871  18.125  1.00  0.00           C  
+ATOM    991  HA  TYR T   1      37.275  -0.222  17.986  1.00  0.00           H  
+ATOM    992  CB  TYR T   1      37.749  -2.372  17.969  1.00  0.00           C  
+ATOM    993  HB3 TYR T   1      36.979  -2.656  18.720  1.00  0.00           H  
+ATOM    994  HB2 TYR T   1      38.631  -3.032  18.126  1.00  0.00           H  
+ATOM    995  CG  TYR T   1      37.162  -2.636  16.607  1.00  0.00           C  
+ATOM    996  CD1 TYR T   1      37.809  -3.489  15.695  1.00  0.00           C  
+ATOM    997  HD1 TYR T   1      38.732  -3.979  15.971  1.00  0.00           H  
+ATOM    998  CE1 TYR T   1      37.263  -3.721  14.424  1.00  0.00           C  
+ATOM    999  HE1 TYR T   1      37.769  -4.378  13.732  1.00  0.00           H  
+ATOM   1000  CZ  TYR T   1      36.061  -3.104  14.060  1.00  0.00           C  
+ATOM   1001  OH  TYR T   1      35.497  -3.321  12.790  1.00  0.00           O  
+ATOM   1002  HH  TYR T   1      36.036  -3.962  12.322  1.00  0.00           H  
+ATOM   1003  CD2 TYR T   1      35.946  -2.038  16.234  1.00  0.00           C  
+ATOM   1004  HD2 TYR T   1      35.413  -1.404  16.928  1.00  0.00           H  
+ATOM   1005  CE2 TYR T   1      35.402  -2.267  14.963  1.00  0.00           C  
+ATOM   1006  HE2 TYR T   1      34.466  -1.808  14.676  1.00  0.00           H  
+ATOM   1007  C   TYR T   1      38.715  -0.594  19.480  1.00  0.00           C  
+ATOM   1008  O   TYR T   1      39.712  -1.211  19.833  1.00  0.00           O  
+ATOM   1009  N   TYR T   2      38.218   0.468  20.155  1.00  0.00           N  
+ATOM   1010  H   TYR T   2      37.281   0.780  20.044  1.00  0.00           H  
+ATOM   1011  CA  TYR T   2      39.096   1.472  20.756  1.00  0.00           C  
+ATOM   1012  HA  TYR T   2      38.457   2.294  21.047  1.00  0.00           H  
+ATOM   1013  CB  TYR T   2      39.828   0.989  22.042  1.00  0.00           C  
+ATOM   1014  HB3 TYR T   2      40.522   0.152  21.817  1.00  0.00           H  
+ATOM   1015  HB2 TYR T   2      40.424   1.804  22.508  1.00  0.00           H  
+ATOM   1016  CG  TYR T   2      38.818   0.534  23.059  1.00  0.00           C  
+ATOM   1017  CD1 TYR T   2      38.555  -0.833  23.254  1.00  0.00           C  
+ATOM   1018  HD1 TYR T   2      39.083  -1.565  22.659  1.00  0.00           H  
+ATOM   1019  CE1 TYR T   2      37.614  -1.248  24.206  1.00  0.00           C  
+ATOM   1020  HE1 TYR T   2      37.413  -2.299  24.352  1.00  0.00           H  
+ATOM   1021  CZ  TYR T   2      36.941  -0.300  24.983  1.00  0.00           C  
+ATOM   1022  OH  TYR T   2      36.002  -0.727  25.940  1.00  0.00           O  
+ATOM   1023  HH  TYR T   2      35.715   0.045  26.429  1.00  0.00           H  
+ATOM   1024  CD2 TYR T   2      38.145   1.477  23.856  1.00  0.00           C  
+ATOM   1025  HD2 TYR T   2      38.360   2.529  23.731  1.00  0.00           H  
+ATOM   1026  CE2 TYR T   2      37.208   1.063  24.813  1.00  0.00           C  
+ATOM   1027  HE2 TYR T   2      36.700   1.801  25.416  1.00  0.00           H  
+ATOM   1028  C   TYR T   2      40.066   2.082  19.731  1.00  0.00           C  
+ATOM   1029  O   TYR T   2      39.979   1.803  18.526  1.00  0.00           O  
+ATOM   1030  N   TYR T   3      40.976   2.934  20.192  1.00  0.00           N  
+ATOM   1031  H   TYR T   3      41.050   3.267  21.137  1.00  0.00           H  
+ATOM   1032  CA  TYR T   3      42.013   3.573  19.435  1.00  0.00           C  
+ATOM   1033  HA  TYR T   3      41.583   4.061  18.573  1.00  0.00           H  
+ATOM   1034  CB  TYR T   3      43.149   2.594  19.005  1.00  0.00           C  
+ATOM   1035  HB3 TYR T   3      42.784   1.961  18.172  1.00  0.00           H  
+ATOM   1036  HB2 TYR T   3      44.026   3.176  18.645  1.00  0.00           H  
+ATOM   1037  CG  TYR T   3      43.599   1.696  20.136  1.00  0.00           C  
+ATOM   1038  CD1 TYR T   3      44.450   2.187  21.140  1.00  0.00           C  
+ATOM   1039  HD1 TYR T   3      44.764   3.223  21.105  1.00  0.00           H  
+ATOM   1040  CE1 TYR T   3      44.860   1.365  22.198  1.00  0.00           C  
+ATOM   1041  HE1 TYR T   3      45.499   1.773  22.966  1.00  0.00           H  
+ATOM   1042  CZ  TYR T   3      44.431   0.034  22.252  1.00  0.00           C  
+ATOM   1043  OH  TYR T   3      44.831  -0.795  23.317  1.00  0.00           O  
+ATOM   1044  HH  TYR T   3      45.353  -0.252  23.912  1.00  0.00           H  
+ATOM   1045  CD2 TYR T   3      43.188   0.351  20.196  1.00  0.00           C  
+ATOM   1046  HD2 TYR T   3      42.533  -0.039  19.434  1.00  0.00           H  
+ATOM   1047  CE2 TYR T   3      43.597  -0.475  21.253  1.00  0.00           C  
+ATOM   1048  HE2 TYR T   3      43.268  -1.502  21.304  1.00  0.00           H  
+ATOM   1049  C   TYR T   3      42.534   4.699  20.360  1.00  0.00           C  
+ATOM   1050  O   TYR T   3      42.060   4.766  21.531  1.00  0.00           O  
+ATOM   1051  OXT TYR T   3      43.397   5.489  19.902  1.00  0.00           O  
+TER    1052      TYR T   3
+END
diff --git a/wrappers/python/tests/systems/test_charmm_20aa_drude.pdb b/wrappers/python/tests/systems/test_charmm_20aa_drude.pdb
new file mode 100644
index 0000000000..b66ab909c4
--- /dev/null
+++ b/wrappers/python/tests/systems/test_charmm_20aa_drude.pdb
@@ -0,0 +1,1816 @@
+REMARK   1 CREATED WITH OPENMM 8.3, 2025-07-01
+ATOM      1  N   ALA A   1     -15.460 -18.764 -18.529  1.00  0.00           N  
+ATOM      2 DN   ALA A   1     -15.460 -18.764 -18.529  1.00  0.00          EP  
+ATOM      3  H   ALA A   1     -16.423 -18.814 -18.169  1.00  0.00           H  
+ATOM      4  H2  ALA A   1     -14.799 -18.314 -17.834  1.00  0.00           H  
+ATOM      5  H3  ALA A   1     -15.012 -19.713 -18.581  1.00  0.00           H  
+ATOM      6  CA  ALA A   1     -15.310 -18.144 -19.870  1.00  0.00           C  
+ATOM      7 DCA  ALA A   1     -15.310 -18.144 -19.870  1.00  0.00          EP  
+ATOM      8  HA  ALA A   1     -14.273 -18.214 -20.137  1.00  0.00           H  
+ATOM      9  C   ALA A   1     -15.781 -16.688 -19.994  1.00  0.00           C  
+ATOM     10 DC   ALA A   1     -15.781 -16.688 -19.994  1.00  0.00          EP  
+ATOM     11  O   ALA A   1     -16.939 -16.459 -20.321  1.00  0.00           O  
+ATOM     12 DO   ALA A   1     -16.939 -16.459 -20.321  1.00  0.00          EP  
+ATOM     13 LPOA ALA A   1     -16.997 -16.753 -20.340  1.00  0.00          EP  
+ATOM     14 LPOB ALA A   1     -16.890 -16.164 -20.306  1.00  0.00          EP  
+ATOM     15  CB  ALA A   1     -16.076 -19.039 -20.874  1.00  0.00           C  
+ATOM     16 DCB  ALA A   1     -16.076 -19.039 -20.874  1.00  0.00          EP  
+ATOM     17  HB1 ALA A   1     -17.166 -19.059 -20.659  1.00  0.00           H  
+ATOM     18  HB2 ALA A   1     -15.687 -20.080 -20.851  1.00  0.00           H  
+ATOM     19  HB3 ALA A   1     -15.939 -18.657 -21.910  1.00  0.00           H  
+ATOM     20  N   ALA A   2     -14.989 -15.613 -19.748  1.00  0.00           N  
+ATOM     21 DN   ALA A   2     -14.989 -15.613 -19.748  1.00  0.00          EP  
+ATOM     22  H   ALA A   2     -15.423 -14.747 -19.978  1.00  0.00           H  
+ATOM     23  CA  ALA A   2     -13.674 -15.469 -19.135  1.00  0.00           C  
+ATOM     24 DCA  ALA A   2     -13.674 -15.469 -19.135  1.00  0.00          EP  
+ATOM     25  HA  ALA A   2     -13.818 -15.659 -18.079  1.00  0.00           H  
+ATOM     26  C   ALA A   2     -12.579 -16.426 -19.583  1.00  0.00           C  
+ATOM     27 DC   ALA A   2     -12.579 -16.426 -19.583  1.00  0.00          EP  
+ATOM     28  O   ALA A   2     -12.522 -16.860 -20.730  1.00  0.00           O  
+ATOM     29 DO   ALA A   2     -12.522 -16.860 -20.730  1.00  0.00          EP  
+ATOM     30 LPOA ALA A   2     -12.768 -16.706 -20.807  1.00  0.00          EP  
+ATOM     31 LPOB ALA A   2     -12.276 -17.018 -20.664  1.00  0.00          EP  
+ATOM     32  CB  ALA A   2     -13.192 -14.012 -19.288  1.00  0.00           C  
+ATOM     33 DCB  ALA A   2     -13.192 -14.012 -19.288  1.00  0.00          EP  
+ATOM     34  HB1 ALA A   2     -13.952 -13.311 -18.882  1.00  0.00           H  
+ATOM     35  HB2 ALA A   2     -13.030 -13.768 -20.361  1.00  0.00           H  
+ATOM     36  HB3 ALA A   2     -12.240 -13.842 -18.741  1.00  0.00           H  
+ATOM     37  N   ALA A   3     -11.746 -16.837 -18.611  1.00  0.00           N  
+ATOM     38 DN   ALA A   3     -11.746 -16.837 -18.611  1.00  0.00          EP  
+ATOM     39  H   ALA A   3     -11.713 -16.379 -17.733  1.00  0.00           H  
+ATOM     40  CA  ALA A   3     -11.391 -18.233 -18.498  1.00  0.00           C  
+ATOM     41 DCA  ALA A   3     -11.391 -18.233 -18.498  1.00  0.00          EP  
+ATOM     42  HA  ALA A   3     -11.175 -18.650 -19.474  1.00  0.00           H  
+ATOM     43  C   ALA A   3     -12.641 -18.946 -17.916  1.00  0.00           C  
+ATOM     44 DC   ALA A   3     -12.641 -18.946 -17.916  1.00  0.00          EP  
+ATOM     45  CB  ALA A   3     -10.189 -18.413 -17.554  1.00  0.00           C  
+ATOM     46 DCB  ALA A   3     -10.189 -18.413 -17.554  1.00  0.00          EP  
+ATOM     47  HB1 ALA A   3      -9.939 -19.492 -17.457  1.00  0.00           H  
+ATOM     48  HB2 ALA A   3      -9.304 -17.876 -17.954  1.00  0.00           H  
+ATOM     49  HB3 ALA A   3     -10.426 -18.015 -16.544  1.00  0.00           H  
+ATOM     50  O   ALA A   3     -13.321 -18.344 -17.033  1.00  0.00           O  
+ATOM     51 DOT1 ALA A   3     -13.321 -18.344 -17.033  1.00  0.00          EP  
+ATOM     52  OXT ALA A   3     -13.057 -20.006 -18.457  1.00  0.00           O  
+ATOM     53 DOT2 ALA A   3     -13.057 -20.006 -18.457  1.00  0.00          EP  
+ATOM     54 LPT1 ALA A   3     -13.620 -18.516 -16.975  1.00  0.00          EP  
+ATOM     55 LPT2 ALA A   3     -13.150 -18.059 -16.925  1.00  0.00          EP  
+ATOM     56 LPT3 ALA A   3     -13.370 -20.093 -18.326  1.00  0.00          EP  
+ATOM     57 LPT4 ALA A   3     -12.823 -20.121 -18.691  1.00  0.00          EP  
+TER      58      ALA A   3
+ATOM     59  N   CYS B   1     -16.921 -18.292   1.815  1.00  0.00           N  
+ATOM     60 DN   CYS B   1     -16.921 -18.292   1.815  1.00  0.00          EP  
+ATOM     61  H   CYS B   1     -16.281 -17.565   2.234  1.00  0.00           H  
+ATOM     62  H2  CYS B   1     -17.573 -18.613   2.555  1.00  0.00           H  
+ATOM     63  H3  CYS B   1     -17.432 -17.856   1.025  1.00  0.00           H  
+ATOM     64  CA  CYS B   1     -16.079 -19.442   1.355  1.00  0.00           C  
+ATOM     65 DCA  CYS B   1     -16.079 -19.442   1.355  1.00  0.00          EP  
+ATOM     66  HA  CYS B   1     -16.782 -20.182   0.996  1.00  0.00           H  
+ATOM     67  C   CYS B   1     -15.195 -19.209   0.139  1.00  0.00           C  
+ATOM     68 DC   CYS B   1     -15.195 -19.209   0.139  1.00  0.00          EP  
+ATOM     69  O   CYS B   1     -15.320 -19.977  -0.805  1.00  0.00           O  
+ATOM     70 DO   CYS B   1     -15.320 -19.977  -0.805  1.00  0.00          EP  
+ATOM     71 LPOA CYS B   1     -15.533 -20.130  -0.659  1.00  0.00          EP  
+ATOM     72 LPOB CYS B   1     -15.108 -19.831  -0.959  1.00  0.00          EP  
+ATOM     73  CB  CYS B   1     -15.342 -20.125   2.543  1.00  0.00           C  
+ATOM     74 DCB  CYS B   1     -15.342 -20.125   2.543  1.00  0.00          EP  
+ATOM     75  HB3 CYS B   1     -14.712 -20.948   2.126  1.00  0.00           H  
+ATOM     76  HB2 CYS B   1     -14.634 -19.427   3.033  1.00  0.00           H  
+ATOM     77  SG  CYS B   1     -16.482 -20.843   3.777  1.00  0.00           S  
+ATOM     78 DSG  CYS B   1     -16.482 -20.843   3.777  1.00  0.00          EP  
+ATOM     79  HG  CYS B   1     -15.546 -21.525   4.431  1.00  0.00           H  
+ATOM     80 LPGA CYS B   1     -16.509 -20.229   4.206  1.00  0.00          EP  
+ATOM     81 LPGB CYS B   1     -16.735 -21.385   3.324  1.00  0.00          EP  
+ATOM     82  N   CYS B   2     -14.336 -18.175  -0.006  1.00  0.00           N  
+ATOM     83 DN   CYS B   2     -14.336 -18.175  -0.006  1.00  0.00          EP  
+ATOM     84  H   CYS B   2     -13.732 -18.323  -0.790  1.00  0.00           H  
+ATOM     85  CA  CYS B   2     -13.965 -16.977   0.754  1.00  0.00           C  
+ATOM     86 DCA  CYS B   2     -13.965 -16.977   0.754  1.00  0.00          EP  
+ATOM     87  HA  CYS B   2     -12.912 -16.879   0.562  1.00  0.00           H  
+ATOM     88  C   CYS B   2     -14.071 -16.909   2.282  1.00  0.00           C  
+ATOM     89 DC   CYS B   2     -14.071 -16.909   2.282  1.00  0.00          EP  
+ATOM     90  O   CYS B   2     -15.137 -16.594   2.812  1.00  0.00           O  
+ATOM     91 DO   CYS B   2     -15.137 -16.594   2.812  1.00  0.00          EP  
+ATOM     92 LPOA CYS B   2     -15.267 -16.564   2.543  1.00  0.00          EP  
+ATOM     93 LPOB CYS B   2     -15.015 -16.622   3.085  1.00  0.00          EP  
+ATOM     94  CB  CYS B   2     -14.553 -15.682   0.112  1.00  0.00           C  
+ATOM     95 DCB  CYS B   2     -14.553 -15.682   0.112  1.00  0.00          EP  
+ATOM     96  HB3 CYS B   2     -13.976 -15.501  -0.823  1.00  0.00           H  
+ATOM     97  HB2 CYS B   2     -14.357 -14.802   0.764  1.00  0.00           H  
+ATOM     98  SG  CYS B   2     -16.328 -15.793  -0.319  1.00  0.00           S  
+ATOM     99 DSG  CYS B   2     -16.328 -15.793  -0.319  1.00  0.00          EP  
+ATOM    100  HG  CYS B   2     -16.124 -16.382  -1.493  1.00  0.00           H  
+ATOM    101 LPGA CYS B   2     -16.460 -16.400   0.102  1.00  0.00          EP  
+ATOM    102 LPGB CYS B   2     -16.385 -15.081  -0.547  1.00  0.00          EP  
+ATOM    103  N   CYS B   3     -13.030 -17.185   3.093  1.00  0.00           N  
+ATOM    104 DN   CYS B   3     -13.030 -17.185   3.093  1.00  0.00          EP  
+ATOM    105  H   CYS B   3     -13.187 -17.021   4.058  1.00  0.00           H  
+ATOM    106  CA  CYS B   3     -11.738 -17.800   2.794  1.00  0.00           C  
+ATOM    107 DCA  CYS B   3     -11.738 -17.800   2.794  1.00  0.00          EP  
+ATOM    108  HA  CYS B   3     -11.504 -18.390   3.668  1.00  0.00           H  
+ATOM    109  C   CYS B   3     -11.759 -18.852   1.657  1.00  0.00           C  
+ATOM    110 DC   CYS B   3     -11.759 -18.852   1.657  1.00  0.00          EP  
+ATOM    111  CB  CYS B   3     -10.561 -16.783   2.676  1.00  0.00           C  
+ATOM    112 DCB  CYS B   3     -10.561 -16.783   2.676  1.00  0.00          EP  
+ATOM    113  HB3 CYS B   3     -10.485 -16.247   3.646  1.00  0.00           H  
+ATOM    114  HB2 CYS B   3      -9.622 -17.366   2.549  1.00  0.00           H  
+ATOM    115  SG  CYS B   3     -10.711 -15.568   1.325  1.00  0.00           S  
+ATOM    116 DSG  CYS B   3     -10.711 -15.568   1.325  1.00  0.00          EP  
+ATOM    117  HG  CYS B   3     -10.674 -16.537   0.408  1.00  0.00           H  
+ATOM    118 LPGA CYS B   3     -11.453 -15.485   1.394  1.00  0.00          EP  
+ATOM    119 LPGB CYS B   3      -9.987 -15.372   1.333  1.00  0.00          EP  
+ATOM    120  O   CYS B   3     -11.189 -18.590   0.567  1.00  0.00           O  
+ATOM    121 DOT1 CYS B   3     -11.189 -18.590   0.567  1.00  0.00          EP  
+ATOM    122  OXT CYS B   3     -12.425 -19.899   1.867  1.00  0.00           O  
+ATOM    123 DOT2 CYS B   3     -12.425 -19.899   1.867  1.00  0.00          EP  
+ATOM    124 LPT1 CYS B   3     -11.244 -18.849   0.338  1.00  0.00          EP  
+ATOM    125 LPT2 CYS B   3     -11.025 -18.282   0.588  1.00  0.00          EP  
+ATOM    126 LPT3 CYS B   3     -12.426 -20.100   1.580  1.00  0.00          EP  
+ATOM    127 LPT4 CYS B   3     -12.551 -19.897   2.193  1.00  0.00          EP  
+TER     128      CYS B   3
+ATOM    129  N   ASP C   1      -8.727  -7.414  22.480  1.00  0.00           N  
+ATOM    130 DN   ASP C   1      -8.727  -7.414  22.480  1.00  0.00          EP  
+ATOM    131  H   ASP C   1      -9.490  -7.303  23.166  1.00  0.00           H  
+ATOM    132  H2  ASP C   1      -8.042  -8.147  22.804  1.00  0.00           H  
+ATOM    133  H3  ASP C   1      -8.247  -6.467  22.400  1.00  0.00           H  
+ATOM    134  CA  ASP C   1      -9.225  -7.896  21.162  1.00  0.00           C  
+ATOM    135 DCA  ASP C   1      -9.225  -7.896  21.162  1.00  0.00          EP  
+ATOM    136  HA  ASP C   1     -10.014  -8.599  21.396  1.00  0.00           H  
+ATOM    137  C   ASP C   1      -9.939  -6.850  20.316  1.00  0.00           C  
+ATOM    138 DC   ASP C   1      -9.939  -6.850  20.316  1.00  0.00          EP  
+ATOM    139  O   ASP C   1     -11.151  -6.949  20.166  1.00  0.00           O  
+ATOM    140 DO   ASP C   1     -11.151  -6.949  20.166  1.00  0.00          EP  
+ATOM    141 LPOA ASP C   1     -11.157  -7.197  20.335  1.00  0.00          EP  
+ATOM    142 LPOB ASP C   1     -11.155  -6.702  19.995  1.00  0.00          EP  
+ATOM    143  CB  ASP C   1      -8.136  -8.705  20.399  1.00  0.00           C  
+ATOM    144 DCB  ASP C   1      -8.136  -8.705  20.399  1.00  0.00          EP  
+ATOM    145  HB3 ASP C   1      -7.217  -8.111  20.230  1.00  0.00           H  
+ATOM    146  HB2 ASP C   1      -8.520  -9.044  19.412  1.00  0.00           H  
+ATOM    147  CG  ASP C   1      -7.760  -9.930  21.201  1.00  0.00           C  
+ATOM    148 DCG  ASP C   1      -7.760  -9.930  21.201  1.00  0.00          EP  
+ATOM    149  OD1 ASP C   1      -7.624 -11.037  20.632  1.00  0.00           O  
+ATOM    150 DOD1 ASP C   1      -7.624 -11.037  20.632  1.00  0.00          EP  
+ATOM    151  OD2 ASP C   1      -7.512  -9.783  22.429  1.00  0.00           O  
+ATOM    152 DOD2 ASP C   1      -7.512  -9.783  22.429  1.00  0.00          EP  
+ATOM    153 LP1A ASP C   1      -7.685 -11.004  20.289  1.00  0.00          EP  
+ATOM    154 LP1B ASP C   1      -7.537 -11.282  20.866  1.00  0.00          EP  
+ATOM    155 LP2A ASP C   1      -7.547  -9.447  22.518  1.00  0.00          EP  
+ATOM    156 LP2B ASP C   1      -7.430 -10.092  22.572  1.00  0.00          EP  
+ATOM    157  N   ASP C   2      -9.308  -5.812  19.738  1.00  0.00           N  
+ATOM    158 DN   ASP C   2      -9.308  -5.812  19.738  1.00  0.00          EP  
+ATOM    159  H   ASP C   2      -9.890  -5.237  19.168  1.00  0.00           H  
+ATOM    160  CA  ASP C   2      -7.928  -5.363  19.785  1.00  0.00           C  
+ATOM    161 DCA  ASP C   2      -7.928  -5.363  19.785  1.00  0.00          EP  
+ATOM    162  HA  ASP C   2      -7.297  -6.033  20.346  1.00  0.00           H  
+ATOM    163  C   ASP C   2      -7.393  -5.315  18.346  1.00  0.00           C  
+ATOM    164 DC   ASP C   2      -7.393  -5.315  18.346  1.00  0.00          EP  
+ATOM    165  O   ASP C   2      -8.100  -5.689  17.414  1.00  0.00           O  
+ATOM    166 DO   ASP C   2      -8.100  -5.689  17.414  1.00  0.00          EP  
+ATOM    167 LPOA ASP C   2      -8.324  -5.754  17.603  1.00  0.00          EP  
+ATOM    168 LPOB ASP C   2      -7.882  -5.627  17.217  1.00  0.00          EP  
+ATOM    169  CB  ASP C   2      -7.931  -3.936  20.388  1.00  0.00           C  
+ATOM    170 DCB  ASP C   2      -7.931  -3.936  20.388  1.00  0.00          EP  
+ATOM    171  HB3 ASP C   2      -8.789  -3.360  19.984  1.00  0.00           H  
+ATOM    172  HB2 ASP C   2      -7.009  -3.392  20.132  1.00  0.00           H  
+ATOM    173  CG  ASP C   2      -7.996  -3.904  21.899  1.00  0.00           C  
+ATOM    174 DCG  ASP C   2      -7.996  -3.904  21.899  1.00  0.00          EP  
+ATOM    175  OD1 ASP C   2      -8.047  -2.762  22.425  1.00  0.00           O  
+ATOM    176 DOD1 ASP C   2      -8.047  -2.762  22.425  1.00  0.00          EP  
+ATOM    177  OD2 ASP C   2      -7.924  -4.982  22.540  1.00  0.00           O  
+ATOM    178 DOD2 ASP C   2      -7.924  -4.982  22.540  1.00  0.00          EP  
+ATOM    179 LP1A ASP C   2      -8.042  -2.516  22.176  1.00  0.00          EP  
+ATOM    180 LP1B ASP C   2      -8.061  -2.791  22.773  1.00  0.00          EP  
+ATOM    181 LP2A ASP C   2      -7.890  -5.251  22.318  1.00  0.00          EP  
+ATOM    182 LP2B ASP C   2      -7.944  -4.919  22.883  1.00  0.00          EP  
+ATOM    183  N   ASP C   3      -6.157  -4.858  18.058  1.00  0.00           N  
+ATOM    184 DN   ASP C   3      -6.157  -4.858  18.058  1.00  0.00          EP  
+ATOM    185  H   ASP C   3      -5.943  -4.793  17.092  1.00  0.00           H  
+ATOM    186  CA  ASP C   3      -5.034  -4.587  18.934  1.00  0.00           C  
+ATOM    187 DCA  ASP C   3      -5.034  -4.587  18.934  1.00  0.00          EP  
+ATOM    188  HA  ASP C   3      -5.338  -4.601  19.972  1.00  0.00           H  
+ATOM    189  C   ASP C   3      -4.005  -5.728  18.766  1.00  0.00           C  
+ATOM    190 DC   ASP C   3      -4.005  -5.728  18.766  1.00  0.00          EP  
+ATOM    191  CB  ASP C   3      -4.312  -3.239  18.597  1.00  0.00           C  
+ATOM    192 DCB  ASP C   3      -4.312  -3.239  18.597  1.00  0.00          EP  
+ATOM    193  HB3 ASP C   3      -3.327  -3.206  19.107  1.00  0.00           H  
+ATOM    194  HB2 ASP C   3      -4.156  -3.164  17.502  1.00  0.00           H  
+ATOM    195  CG  ASP C   3      -5.081  -2.012  19.049  1.00  0.00           C  
+ATOM    196 DCG  ASP C   3      -5.081  -2.012  19.049  1.00  0.00          EP  
+ATOM    197  OD1 ASP C   3      -4.594  -1.303  19.969  1.00  0.00           O  
+ATOM    198 DOD1 ASP C   3      -4.594  -1.303  19.969  1.00  0.00          EP  
+ATOM    199  OD2 ASP C   3      -6.202  -1.744  18.545  1.00  0.00           O  
+ATOM    200 DOD2 ASP C   3      -6.202  -1.744  18.545  1.00  0.00          EP  
+ATOM    201 LP1A ASP C   3      -4.289  -1.438  20.075  1.00  0.00          EP  
+ATOM    202 LP1B ASP C   3      -4.806  -1.034  20.037  1.00  0.00          EP  
+ATOM    203 LP2A ASP C   3      -6.287  -1.986  18.306  1.00  0.00          EP  
+ATOM    204 LP2B ASP C   3      -6.330  -1.452  18.687  1.00  0.00          EP  
+ATOM    205  O   ASP C   3      -3.534  -6.290  19.787  1.00  0.00           O  
+ATOM    206 DOT1 ASP C   3      -3.534  -6.290  19.787  1.00  0.00          EP  
+ATOM    207  OXT ASP C   3      -3.569  -6.030  17.625  1.00  0.00           O  
+ATOM    208 DOT2 ASP C   3      -3.569  -6.030  17.625  1.00  0.00          EP  
+ATOM    209 LPT1 ASP C   3      -3.286  -6.520  19.694  1.00  0.00          EP  
+ATOM    210 LPT2 ASP C   3      -3.692  -6.168  20.074  1.00  0.00          EP  
+ATOM    211 LPT3 ASP C   3      -3.319  -6.274  17.653  1.00  0.00          EP  
+ATOM    212 LPT4 ASP C   3      -3.735  -5.844  17.380  1.00  0.00          EP  
+TER     213      ASP C   3
+ATOM    214  N   GLU D   1     -14.270   6.236 -10.220  1.00  0.00           N  
+ATOM    215 DN   GLU D   1     -14.270   6.236 -10.220  1.00  0.00          EP  
+ATOM    216  H   GLU D   1     -14.698   5.698  -9.419  1.00  0.00           H  
+ATOM    217  H2  GLU D   1     -13.596   6.887  -9.738  1.00  0.00           H  
+ATOM    218  H3  GLU D   1     -13.691   5.614 -10.852  1.00  0.00           H  
+ATOM    219  CA  GLU D   1     -15.374   6.952 -10.909  1.00  0.00           C  
+ATOM    220 DCA  GLU D   1     -15.374   6.952 -10.909  1.00  0.00          EP  
+ATOM    221  HA  GLU D   1     -16.155   6.212 -11.008  1.00  0.00           H  
+ATOM    222  C   GLU D   1     -15.102   7.346 -12.354  1.00  0.00           C  
+ATOM    223 DC   GLU D   1     -15.102   7.346 -12.354  1.00  0.00          EP  
+ATOM    224  O   GLU D   1     -15.591   6.666 -13.250  1.00  0.00           O  
+ATOM    225 DO   GLU D   1     -15.591   6.666 -13.250  1.00  0.00          EP  
+ATOM    226 LPOA GLU D   1     -15.719   6.484 -13.049  1.00  0.00          EP  
+ATOM    227 LPOB GLU D   1     -15.467   6.842 -13.459  1.00  0.00          EP  
+ATOM    228  CB  GLU D   1     -15.968   8.077 -10.008  1.00  0.00           C  
+ATOM    229 DCB  GLU D   1     -15.968   8.077 -10.008  1.00  0.00          EP  
+ATOM    230  HB3 GLU D   1     -15.159   8.683  -9.546  1.00  0.00           H  
+ATOM    231  HB2 GLU D   1     -16.572   8.758 -10.651  1.00  0.00           H  
+ATOM    232  CG  GLU D   1     -16.937   7.574  -8.902  1.00  0.00           C  
+ATOM    233 DCG  GLU D   1     -16.937   7.574  -8.902  1.00  0.00          EP  
+ATOM    234  HG3 GLU D   1     -17.717   6.910  -9.324  1.00  0.00           H  
+ATOM    235  HG2 GLU D   1     -17.439   8.451  -8.438  1.00  0.00           H  
+ATOM    236  CD  GLU D   1     -16.217   6.816  -7.797  1.00  0.00           C  
+ATOM    237 DCD  GLU D   1     -16.217   6.816  -7.797  1.00  0.00          EP  
+ATOM    238  OE1 GLU D   1     -16.082   7.378  -6.681  1.00  0.00           O  
+ATOM    239 DOE1 GLU D   1     -16.082   7.378  -6.681  1.00  0.00          EP  
+ATOM    240  OE2 GLU D   1     -15.741   5.686  -8.076  1.00  0.00           O  
+ATOM    241 DOE2 GLU D   1     -15.741   5.686  -8.076  1.00  0.00          EP  
+ATOM    242 LP1A GLU D   1     -16.227   7.696  -6.689  1.00  0.00          EP  
+ATOM    243 LP1B GLU D   1     -15.911   7.166  -6.461  1.00  0.00          EP  
+ATOM    244 LP2A GLU D   1     -15.806   5.608  -8.411  1.00  0.00          EP  
+ATOM    245 LP2B GLU D   1     -15.585   5.549  -7.794  1.00  0.00          EP  
+ATOM    246  N   GLU D   2     -14.328   8.398 -12.696  1.00  0.00           N  
+ATOM    247 DN   GLU D   2     -14.328   8.398 -12.696  1.00  0.00          EP  
+ATOM    248  H   GLU D   2     -13.972   8.338 -13.627  1.00  0.00           H  
+ATOM    249  CA  GLU D   2     -14.008   9.635 -12.000  1.00  0.00           C  
+ATOM    250 DCA  GLU D   2     -14.008   9.635 -12.000  1.00  0.00          EP  
+ATOM    251  HA  GLU D   2     -14.885   9.965 -11.466  1.00  0.00           H  
+ATOM    252  C   GLU D   2     -12.901   9.544 -10.959  1.00  0.00           C  
+ATOM    253 DC   GLU D   2     -12.901   9.544 -10.959  1.00  0.00          EP  
+ATOM    254  O   GLU D   2     -12.808  10.418 -10.102  1.00  0.00           O  
+ATOM    255 DO   GLU D   2     -12.808  10.418 -10.102  1.00  0.00          EP  
+ATOM    256 LPOA GLU D   2     -13.045  10.562 -10.216  1.00  0.00          EP  
+ATOM    257 LPOB GLU D   2     -12.570  10.281  -9.981  1.00  0.00          EP  
+ATOM    258  CB  GLU D   2     -13.690  10.756 -13.028  1.00  0.00           C  
+ATOM    259 DCB  GLU D   2     -13.690  10.756 -13.028  1.00  0.00          EP  
+ATOM    260  HB3 GLU D   2     -12.930  10.370 -13.743  1.00  0.00           H  
+ATOM    261  HB2 GLU D   2     -13.253  11.638 -12.505  1.00  0.00           H  
+ATOM    262  CG  GLU D   2     -14.949  11.243 -13.797  1.00  0.00           C  
+ATOM    263 DCG  GLU D   2     -14.949  11.243 -13.797  1.00  0.00          EP  
+ATOM    264  HG3 GLU D   2     -15.667  11.707 -13.090  1.00  0.00           H  
+ATOM    265  HG2 GLU D   2     -15.448  10.380 -14.285  1.00  0.00           H  
+ATOM    266  CD  GLU D   2     -14.629  12.252 -14.884  1.00  0.00           C  
+ATOM    267 DCD  GLU D   2     -14.629  12.252 -14.884  1.00  0.00          EP  
+ATOM    268  OE1 GLU D   2     -13.993  11.879 -15.907  1.00  0.00           O  
+ATOM    269 DOE1 GLU D   2     -13.993  11.879 -15.907  1.00  0.00          EP  
+ATOM    270  OE2 GLU D   2     -15.062  13.437 -14.791  1.00  0.00           O  
+ATOM    271 DOE2 GLU D   2     -15.062  13.437 -14.791  1.00  0.00          EP  
+ATOM    272 LP1A GLU D   2     -13.919  11.538 -15.884  1.00  0.00          EP  
+ATOM    273 LP1B GLU D   2     -13.946  12.149 -16.125  1.00  0.00          EP  
+ATOM    274 LP2A GLU D   2     -15.247  13.474 -14.497  1.00  0.00          EP  
+ATOM    275 LP2B GLU D   2     -14.958  13.624 -15.068  1.00  0.00          EP  
+ATOM    276  N   GLU D   3     -12.079   8.477 -10.995  1.00  0.00           N  
+ATOM    277 DN   GLU D   3     -12.079   8.477 -10.995  1.00  0.00          EP  
+ATOM    278  H   GLU D   3     -12.133   7.840 -11.774  1.00  0.00           H  
+ATOM    279  CA  GLU D   3     -11.085   8.129  -9.984  1.00  0.00           C  
+ATOM    280 DCA  GLU D   3     -11.085   8.129  -9.984  1.00  0.00          EP  
+ATOM    281  HA  GLU D   3     -10.329   8.899  -9.985  1.00  0.00           H  
+ATOM    282  C   GLU D   3     -11.721   8.065  -8.566  1.00  0.00           C  
+ATOM    283 DC   GLU D   3     -11.721   8.065  -8.566  1.00  0.00          EP  
+ATOM    284  CB  GLU D   3     -10.450   6.713 -10.231  1.00  0.00           C  
+ATOM    285 DCB  GLU D   3     -10.450   6.713 -10.231  1.00  0.00          EP  
+ATOM    286  HB3 GLU D   3     -11.022   5.929  -9.682  1.00  0.00           H  
+ATOM    287  HB2 GLU D   3      -9.434   6.731  -9.779  1.00  0.00           H  
+ATOM    288  CG  GLU D   3     -10.343   6.221 -11.700  1.00  0.00           C  
+ATOM    289 DCG  GLU D   3     -10.343   6.221 -11.700  1.00  0.00          EP  
+ATOM    290  HG3 GLU D   3      -9.863   6.993 -12.334  1.00  0.00           H  
+ATOM    291  HG2 GLU D   3      -9.734   5.295 -11.744  1.00  0.00           H  
+ATOM    292  CD  GLU D   3     -11.710   5.875 -12.279  1.00  0.00           C  
+ATOM    293 DCD  GLU D   3     -11.710   5.875 -12.279  1.00  0.00          EP  
+ATOM    294  OE1 GLU D   3     -12.433   5.020 -11.703  1.00  0.00           O  
+ATOM    295 DOE1 GLU D   3     -12.433   5.020 -11.703  1.00  0.00          EP  
+ATOM    296  OE2 GLU D   3     -12.106   6.584 -13.236  1.00  0.00           O  
+ATOM    297 DOE2 GLU D   3     -12.106   6.584 -13.236  1.00  0.00          EP  
+ATOM    298 LP1A GLU D   3     -12.270   4.897 -11.419  1.00  0.00          EP  
+ATOM    299 LP1B GLU D   3     -12.733   4.980 -11.878  1.00  0.00          EP  
+ATOM    300 LP2A GLU D   3     -11.866   6.827 -13.313  1.00  0.00          EP  
+ATOM    301 LP2B GLU D   3     -12.421   6.476 -13.343  1.00  0.00          EP  
+ATOM    302  O   GLU D   3     -11.256   8.740  -7.613  1.00  0.00           O  
+ATOM    303 DOT1 GLU D   3     -11.256   8.740  -7.613  1.00  0.00          EP  
+ATOM    304  OXT GLU D   3     -12.705   7.296  -8.406  1.00  0.00           O  
+ATOM    305 DOT2 GLU D   3     -12.705   7.296  -8.406  1.00  0.00          EP  
+ATOM    306 LPT1 GLU D   3     -11.438   8.677  -7.321  1.00  0.00          EP  
+ATOM    307 LPT2 GLU D   3     -10.985   8.932  -7.724  1.00  0.00          EP  
+ATOM    308 LPT3 GLU D   3     -12.813   7.307  -8.074  1.00  0.00          EP  
+ATOM    309 LPT4 GLU D   3     -12.784   7.138  -8.709  1.00  0.00          EP  
+TER     310      GLU D   3
+ATOM    311  N   PHE E   1     -13.614   7.983  -6.056  1.00  0.00           N  
+ATOM    312 DN   PHE E   1     -13.614   7.983  -6.056  1.00  0.00          EP  
+ATOM    313  H   PHE E   1     -13.451   9.005  -6.031  1.00  0.00           H  
+ATOM    314  H2  PHE E   1     -13.037   7.625  -6.870  1.00  0.00           H  
+ATOM    315  H3  PHE E   1     -14.627   7.784  -6.303  1.00  0.00           H  
+ATOM    316  CA  PHE E   1     -13.251   7.346  -4.767  1.00  0.00           C  
+ATOM    317 DCA  PHE E   1     -13.251   7.346  -4.767  1.00  0.00          EP  
+ATOM    318  HA  PHE E   1     -13.961   6.543  -4.615  1.00  0.00           H  
+ATOM    319  C   PHE E   1     -13.465   8.342  -3.631  1.00  0.00           C  
+ATOM    320 DC   PHE E   1     -13.465   8.342  -3.631  1.00  0.00          EP  
+ATOM    321  O   PHE E   1     -13.628   9.535  -3.872  1.00  0.00           O  
+ATOM    322 DO   PHE E   1     -13.628   9.535  -3.872  1.00  0.00          EP  
+ATOM    323 LPOA PHE E   1     -13.603   9.484  -4.167  1.00  0.00          EP  
+ATOM    324 LPOB PHE E   1     -13.654   9.596  -3.580  1.00  0.00          EP  
+ATOM    325  CB  PHE E   1     -11.785   6.802  -4.826  1.00  0.00           C  
+ATOM    326 DCB  PHE E   1     -11.785   6.802  -4.826  1.00  0.00          EP  
+ATOM    327  HB3 PHE E   1     -11.209   7.229  -5.674  1.00  0.00           H  
+ATOM    328  HB2 PHE E   1     -11.222   7.047  -3.899  1.00  0.00           H  
+ATOM    329  CG  PHE E   1     -11.785   5.304  -4.988  1.00  0.00           C  
+ATOM    330 DCG  PHE E   1     -11.785   5.304  -4.988  1.00  0.00          EP  
+ATOM    331  CD1 PHE E   1     -12.420   4.701  -6.087  1.00  0.00           C  
+ATOM    332 DCD1 PHE E   1     -12.420   4.701  -6.087  1.00  0.00          EP  
+ATOM    333  HD1 PHE E   1     -12.916   5.308  -6.833  1.00  0.00           H  
+ATOM    334  CD2 PHE E   1     -11.131   4.485  -4.050  1.00  0.00           C  
+ATOM    335 DCD2 PHE E   1     -11.131   4.485  -4.050  1.00  0.00          EP  
+ATOM    336  HD2 PHE E   1     -10.624   4.939  -3.210  1.00  0.00           H  
+ATOM    337  CE1 PHE E   1     -12.417   3.310  -6.239  1.00  0.00           C  
+ATOM    338 DCE1 PHE E   1     -12.417   3.310  -6.239  1.00  0.00          EP  
+ATOM    339  HE1 PHE E   1     -12.911   2.870  -7.094  1.00  0.00           H  
+ATOM    340  CE2 PHE E   1     -11.134   3.093  -4.193  1.00  0.00           C  
+ATOM    341 DCE2 PHE E   1     -11.134   3.093  -4.193  1.00  0.00          EP  
+ATOM    342  HE2 PHE E   1     -10.633   2.477  -3.461  1.00  0.00           H  
+ATOM    343  CZ  PHE E   1     -11.777   2.504  -5.289  1.00  0.00           C  
+ATOM    344 DCZ  PHE E   1     -11.777   2.504  -5.289  1.00  0.00          EP  
+ATOM    345  HZ  PHE E   1     -11.770   1.431  -5.411  1.00  0.00           H  
+ATOM    346 LP   PHE E   1     -11.766   3.894  -5.148  1.00  0.00          EP  
+ATOM    347  N   PHE E   2     -13.512   7.952  -2.342  1.00  0.00           N  
+ATOM    348 DN   PHE E   2     -13.512   7.952  -2.342  1.00  0.00          EP  
+ATOM    349  H   PHE E   2     -13.694   8.683  -1.691  1.00  0.00           H  
+ATOM    350  CA  PHE E   2     -13.239   6.646  -1.763  1.00  0.00           C  
+ATOM    351 DCA  PHE E   2     -13.239   6.646  -1.763  1.00  0.00          EP  
+ATOM    352  HA  PHE E   2     -12.766   6.017  -2.499  1.00  0.00           H  
+ATOM    353  C   PHE E   2     -12.200   6.761  -0.665  1.00  0.00           C  
+ATOM    354 DC   PHE E   2     -12.200   6.761  -0.665  1.00  0.00          EP  
+ATOM    355  O   PHE E   2     -11.008   6.580  -0.907  1.00  0.00           O  
+ATOM    356 DO   PHE E   2     -11.008   6.580  -0.907  1.00  0.00          EP  
+ATOM    357 LPOA PHE E   2     -11.069   6.526  -1.196  1.00  0.00          EP  
+ATOM    358 LPOB PHE E   2     -10.936   6.632  -0.621  1.00  0.00          EP  
+ATOM    359  CB  PHE E   2     -14.521   5.931  -1.253  1.00  0.00           C  
+ATOM    360 DCB  PHE E   2     -14.521   5.931  -1.253  1.00  0.00          EP  
+ATOM    361  HB3 PHE E   2     -14.279   5.047  -0.623  1.00  0.00           H  
+ATOM    362  HB2 PHE E   2     -15.162   6.621  -0.665  1.00  0.00           H  
+ATOM    363  CG  PHE E   2     -15.280   5.433  -2.448  1.00  0.00           C  
+ATOM    364 DCG  PHE E   2     -15.280   5.433  -2.448  1.00  0.00          EP  
+ATOM    365  CD1 PHE E   2     -16.370   6.150  -2.966  1.00  0.00           C  
+ATOM    366 DCD1 PHE E   2     -16.370   6.150  -2.966  1.00  0.00          EP  
+ATOM    367  HD1 PHE E   2     -16.695   7.058  -2.482  1.00  0.00           H  
+ATOM    368  CD2 PHE E   2     -14.854   4.265  -3.104  1.00  0.00           C  
+ATOM    369 DCD2 PHE E   2     -14.854   4.265  -3.104  1.00  0.00          EP  
+ATOM    370  HD2 PHE E   2     -14.008   3.714  -2.723  1.00  0.00           H  
+ATOM    371  CE1 PHE E   2     -16.993   5.733  -4.148  1.00  0.00           C  
+ATOM    372 DCE1 PHE E   2     -16.993   5.733  -4.148  1.00  0.00          EP  
+ATOM    373  HE1 PHE E   2     -17.787   6.322  -4.584  1.00  0.00           H  
+ATOM    374  CE2 PHE E   2     -15.477   3.845  -4.285  1.00  0.00           C  
+ATOM    375 DCE2 PHE E   2     -15.477   3.845  -4.285  1.00  0.00          EP  
+ATOM    376  HE2 PHE E   2     -15.114   2.974  -4.811  1.00  0.00           H  
+ATOM    377  CZ  PHE E   2     -16.541   4.586  -4.812  1.00  0.00           C  
+ATOM    378 DCZ  PHE E   2     -16.541   4.586  -4.812  1.00  0.00          EP  
+ATOM    379  HZ  PHE E   2     -16.989   4.299  -5.754  1.00  0.00           H  
+ATOM    380 LP   PHE E   2     -15.942   4.983  -3.620  1.00  0.00          EP  
+ATOM    381  N   PHE E   3     -12.648   7.055   0.563  1.00  0.00           N  
+ATOM    382 DN   PHE E   3     -12.648   7.055   0.563  1.00  0.00          EP  
+ATOM    383  H   PHE E   3     -13.601   7.257   0.793  1.00  0.00           H  
+ATOM    384  CA  PHE E   3     -11.853   7.132   1.759  1.00  0.00           C  
+ATOM    385 DCA  PHE E   3     -11.853   7.132   1.759  1.00  0.00          EP  
+ATOM    386  HA  PHE E   3     -11.023   7.800   1.581  1.00  0.00           H  
+ATOM    387  C   PHE E   3     -12.733   7.817   2.839  1.00  0.00           C  
+ATOM    388 DC   PHE E   3     -12.733   7.817   2.839  1.00  0.00          EP  
+ATOM    389  CB  PHE E   3     -11.319   5.739   2.224  1.00  0.00           C  
+ATOM    390 DCB  PHE E   3     -11.319   5.739   2.224  1.00  0.00          EP  
+ATOM    391  HB3 PHE E   3     -10.454   5.472   1.581  1.00  0.00           H  
+ATOM    392  HB2 PHE E   3     -10.969   5.798   3.275  1.00  0.00           H  
+ATOM    393  CG  PHE E   3     -12.355   4.641   2.117  1.00  0.00           C  
+ATOM    394 DCG  PHE E   3     -12.355   4.641   2.117  1.00  0.00          EP  
+ATOM    395  CD1 PHE E   3     -13.442   4.588   3.005  1.00  0.00           C  
+ATOM    396 DCD1 PHE E   3     -13.442   4.588   3.005  1.00  0.00          EP  
+ATOM    397  HD1 PHE E   3     -13.544   5.358   3.757  1.00  0.00           H  
+ATOM    398  CD2 PHE E   3     -12.236   3.640   1.135  1.00  0.00           C  
+ATOM    399 DCD2 PHE E   3     -12.236   3.640   1.135  1.00  0.00          EP  
+ATOM    400  HD2 PHE E   3     -11.406   3.675   0.445  1.00  0.00           H  
+ATOM    401  CE1 PHE E   3     -14.402   3.574   2.902  1.00  0.00           C  
+ATOM    402 DCE1 PHE E   3     -14.402   3.574   2.902  1.00  0.00          EP  
+ATOM    403  HE1 PHE E   3     -15.241   3.561   3.581  1.00  0.00           H  
+ATOM    404  CE2 PHE E   3     -13.192   2.622   1.028  1.00  0.00           C  
+ATOM    405 DCE2 PHE E   3     -13.192   2.622   1.028  1.00  0.00          EP  
+ATOM    406  HE2 PHE E   3     -13.095   1.868   0.261  1.00  0.00           H  
+ATOM    407  CZ  PHE E   3     -14.277   2.590   1.912  1.00  0.00           C  
+ATOM    408 DCZ  PHE E   3     -14.277   2.590   1.912  1.00  0.00          EP  
+ATOM    409  HZ  PHE E   3     -15.021   1.812   1.827  1.00  0.00           H  
+ATOM    410 LP   PHE E   3     -13.313   3.598   2.024  1.00  0.00          EP  
+ATOM    411  O   PHE E   3     -12.209   8.093   3.951  1.00  0.00           O  
+ATOM    412 DOT1 PHE E   3     -12.209   8.093   3.951  1.00  0.00          EP  
+ATOM    413  OXT PHE E   3     -13.935   8.081   2.549  1.00  0.00           O  
+ATOM    414 DOT2 PHE E   3     -13.935   8.081   2.549  1.00  0.00          EP  
+ATOM    415 LPT1 PHE E   3     -12.443   8.249   4.158  1.00  0.00          EP  
+ATOM    416 LPT2 PHE E   3     -11.875   7.989   3.955  1.00  0.00          EP  
+ATOM    417 LPT3 PHE E   3     -14.092   8.238   2.819  1.00  0.00          EP  
+ATOM    418 LPT4 PHE E   3     -14.006   7.974   2.223  1.00  0.00          EP  
+TER     419      PHE E   3
+ATOM    420  N   GLY F   1      -7.248  -0.819  20.800  1.00  0.00           N  
+ATOM    421 DN   GLY F   1      -7.248  -0.819  20.800  1.00  0.00          EP  
+ATOM    422  H   GLY F   1      -6.330  -0.582  21.218  1.00  0.00           H  
+ATOM    423  H2  GLY F   1      -7.716  -1.546  21.415  1.00  0.00           H  
+ATOM    424  H3  GLY F   1      -6.966  -1.296  19.893  1.00  0.00           H  
+ATOM    425  CA  GLY F   1      -8.113   0.352  20.490  1.00  0.00           C  
+ATOM    426 DCA  GLY F   1      -8.113   0.352  20.490  1.00  0.00          EP  
+ATOM    427  HA3 GLY F   1      -8.450   0.763  21.430  1.00  0.00           H  
+ATOM    428  HA2 GLY F   1      -7.512   1.033  19.909  1.00  0.00           H  
+ATOM    429  C   GLY F   1      -9.343  -0.020  19.699  1.00  0.00           C  
+ATOM    430 DC   GLY F   1      -9.343  -0.020  19.699  1.00  0.00          EP  
+ATOM    431  O   GLY F   1      -9.995  -1.013  19.993  1.00  0.00           O  
+ATOM    432 DO   GLY F   1      -9.995  -1.013  19.993  1.00  0.00          EP  
+ATOM    433 LPOA GLY F   1      -9.808  -1.075  20.219  1.00  0.00          EP  
+ATOM    434 LPOB GLY F   1     -10.187  -0.960  19.769  1.00  0.00          EP  
+ATOM    435  N   GLY F   2      -9.764   0.721  18.653  1.00  0.00           N  
+ATOM    436 DN   GLY F   2      -9.764   0.721  18.653  1.00  0.00          EP  
+ATOM    437  H   GLY F   2     -10.578   0.344  18.219  1.00  0.00           H  
+ATOM    438  CA  GLY F   2      -9.230   1.963  18.090  1.00  0.00           C  
+ATOM    439 DCA  GLY F   2      -9.230   1.963  18.090  1.00  0.00          EP  
+ATOM    440  HA3 GLY F   2      -9.755   2.130  17.161  1.00  0.00           H  
+ATOM    441  HA2 GLY F   2      -8.167   1.843  17.941  1.00  0.00           H  
+ATOM    442  C   GLY F   2      -9.437   3.193  18.944  1.00  0.00           C  
+ATOM    443 DC   GLY F   2      -9.437   3.193  18.944  1.00  0.00          EP  
+ATOM    444  O   GLY F   2      -9.351   3.144  20.167  1.00  0.00           O  
+ATOM    445 DO   GLY F   2      -9.351   3.144  20.167  1.00  0.00          EP  
+ATOM    446 LPOA GLY F   2      -9.290   2.850  20.156  1.00  0.00          EP  
+ATOM    447 LPOB GLY F   2      -9.411   3.437  20.188  1.00  0.00          EP  
+ATOM    448  N   GLY F   3      -9.687   4.346  18.298  1.00  0.00           N  
+ATOM    449 DN   GLY F   3      -9.687   4.346  18.298  1.00  0.00          EP  
+ATOM    450  H   GLY F   3      -9.764   4.421  17.304  1.00  0.00           H  
+ATOM    451  CA  GLY F   3      -9.968   5.608  18.956  1.00  0.00           C  
+ATOM    452 DCA  GLY F   3      -9.968   5.608  18.956  1.00  0.00          EP  
+ATOM    453  HA3 GLY F   3      -9.052   5.997  19.376  1.00  0.00           H  
+ATOM    454  HA2 GLY F   3     -10.754   5.462  19.681  1.00  0.00           H  
+ATOM    455  C   GLY F   3     -10.479   6.610  17.918  1.00  0.00           C  
+ATOM    456 DC   GLY F   3     -10.479   6.610  17.918  1.00  0.00          EP  
+ATOM    457  O   GLY F   3     -10.878   7.744  18.295  1.00  0.00           O  
+ATOM    458 DOT1 GLY F   3     -10.878   7.744  18.295  1.00  0.00          EP  
+ATOM    459  OXT GLY F   3     -10.508   6.284  16.699  1.00  0.00           O  
+ATOM    460 DOT2 GLY F   3     -10.508   6.284  16.699  1.00  0.00          EP  
+ATOM    461 LPT1 GLY F   3     -10.987   7.930  18.019  1.00  0.00          EP  
+ATOM    462 LPT2 GLY F   3     -10.844   7.773  18.642  1.00  0.00          EP  
+ATOM    463 LPT3 GLY F   3     -10.637   6.547  16.507  1.00  0.00          EP  
+ATOM    464 LPT4 GLY F   3     -10.385   5.959  16.659  1.00  0.00          EP  
+TER     465      GLY F   3
+ATOM    466  N   HIS G   1     -14.811  13.896 -17.361  1.00  0.00           N  
+ATOM    467 DN   HIS G   1     -14.811  13.896 -17.361  1.00  0.00          EP  
+ATOM    468  H   HIS G   1     -14.918  13.933 -16.304  1.00  0.00           H  
+ATOM    469  H2  HIS G   1     -14.455  12.914 -17.435  1.00  0.00           H  
+ATOM    470  H3  HIS G   1     -15.778  13.985 -17.746  1.00  0.00           H  
+ATOM    471  CA  HIS G   1     -13.826  14.917 -17.799  1.00  0.00           C  
+ATOM    472 DCA  HIS G   1     -13.826  14.917 -17.799  1.00  0.00          EP  
+ATOM    473  HA  HIS G   1     -13.743  14.821 -18.872  1.00  0.00           H  
+ATOM    474  C   HIS G   1     -14.409  16.290 -17.532  1.00  0.00           C  
+ATOM    475 DC   HIS G   1     -14.409  16.290 -17.532  1.00  0.00          EP  
+ATOM    476  O   HIS G   1     -14.743  16.995 -18.478  1.00  0.00           O  
+ATOM    477 DO   HIS G   1     -14.743  16.995 -18.478  1.00  0.00          EP  
+ATOM    478 LPOA HIS G   1     -14.658  16.783 -18.673  1.00  0.00          EP  
+ATOM    479 LPOB HIS G   1     -14.831  17.213 -18.292  1.00  0.00          EP  
+ATOM    480  CB  HIS G   1     -12.417  14.646 -17.158  1.00  0.00           C  
+ATOM    481 DCB  HIS G   1     -12.417  14.646 -17.158  1.00  0.00          EP  
+ATOM    482  HB3 HIS G   1     -12.273  13.560 -16.969  1.00  0.00           H  
+ATOM    483  HB2 HIS G   1     -11.650  14.939 -17.909  1.00  0.00           H  
+ATOM    484  ND1 HIS G   1     -11.593  16.691 -15.896  1.00  0.00           N  
+ATOM    485 DND1 HIS G   1     -11.593  16.691 -15.896  1.00  0.00          EP  
+ATOM    486  HD1 HIS G   1     -11.462  17.290 -16.701  1.00  0.00           H  
+ATOM    487  CG  HIS G   1     -12.078  15.400 -15.898  1.00  0.00           C  
+ATOM    488 DCG  HIS G   1     -12.078  15.400 -15.898  1.00  0.00          EP  
+ATOM    489  CE1 HIS G   1     -11.413  17.046 -14.604  1.00  0.00           C  
+ATOM    490 DCE1 HIS G   1     -11.413  17.046 -14.604  1.00  0.00          EP  
+ATOM    491  HE1 HIS G   1     -11.102  18.046 -14.298  1.00  0.00           H  
+ATOM    492  NE2 HIS G   1     -11.716  16.065 -13.780  1.00  0.00           N  
+ATOM    493 DNE2 HIS G   1     -11.716  16.065 -13.780  1.00  0.00          EP  
+ATOM    494 LPE2 HIS G   1     -11.694  16.079 -13.431  1.00  0.00          EP  
+ATOM    495  CD2 HIS G   1     -12.123  15.019 -14.590  1.00  0.00           C  
+ATOM    496 DCD2 HIS G   1     -12.123  15.019 -14.590  1.00  0.00          EP  
+ATOM    497  HD2 HIS G   1     -12.435  14.077 -14.153  1.00  0.00           H  
+ATOM    498 LPA  HIS G   1     -11.813  16.014 -14.964  1.00  0.00          EP  
+ATOM    499  N   HIS G   2     -14.639  16.647 -16.248  1.00  0.00           N  
+ATOM    500 DN   HIS G   2     -14.639  16.647 -16.248  1.00  0.00          EP  
+ATOM    501  H   HIS G   2     -14.264  16.102 -15.498  1.00  0.00           H  
+ATOM    502  CA  HIS G   2     -15.429  17.793 -15.824  1.00  0.00           C  
+ATOM    503 DCA  HIS G   2     -15.429  17.793 -15.824  1.00  0.00          EP  
+ATOM    504  HA  HIS G   2     -15.534  17.682 -14.756  1.00  0.00           H  
+ATOM    505  C   HIS G   2     -14.678  19.107 -16.015  1.00  0.00           C  
+ATOM    506 DC   HIS G   2     -14.678  19.107 -16.015  1.00  0.00          EP  
+ATOM    507  O   HIS G   2     -13.628  19.312 -15.408  1.00  0.00           O  
+ATOM    508 DO   HIS G   2     -13.628  19.312 -15.408  1.00  0.00          EP  
+ATOM    509 LPOA HIS G   2     -13.645  19.043 -15.276  1.00  0.00          EP  
+ATOM    510 LPOB HIS G   2     -13.601  19.582 -15.535  1.00  0.00          EP  
+ATOM    511  CB  HIS G   2     -16.864  17.764 -16.434  1.00  0.00           C  
+ATOM    512 DCB  HIS G   2     -16.864  17.764 -16.434  1.00  0.00          EP  
+ATOM    513  HB3 HIS G   2     -16.865  18.190 -17.460  1.00  0.00           H  
+ATOM    514  HB2 HIS G   2     -17.561  18.363 -15.810  1.00  0.00           H  
+ATOM    515  ND1 HIS G   2     -17.419  15.402 -15.582  1.00  0.00           N  
+ATOM    516 DND1 HIS G   2     -17.419  15.402 -15.582  1.00  0.00          EP  
+ATOM    517  HD1 HIS G   2     -17.163  15.530 -14.622  1.00  0.00           H  
+ATOM    518  CG  HIS G   2     -17.363  16.346 -16.589  1.00  0.00           C  
+ATOM    519 DCG  HIS G   2     -17.363  16.346 -16.589  1.00  0.00          EP  
+ATOM    520  CE1 HIS G   2     -17.663  14.205 -16.168  1.00  0.00           C  
+ATOM    521 DCE1 HIS G   2     -17.663  14.205 -16.168  1.00  0.00          EP  
+ATOM    522  HE1 HIS G   2     -17.703  13.269 -15.604  1.00  0.00           H  
+ATOM    523  NE2 HIS G   2     -17.752  14.314 -17.483  1.00  0.00           N  
+ATOM    524 DNE2 HIS G   2     -17.752  14.314 -17.483  1.00  0.00          EP  
+ATOM    525 LPE2 HIS G   2     -17.803  14.050 -17.707  1.00  0.00          EP  
+ATOM    526  CD2 HIS G   2     -17.600  15.666 -17.744  1.00  0.00           C  
+ATOM    527 DCD2 HIS G   2     -17.600  15.666 -17.744  1.00  0.00          EP  
+ATOM    528  HD2 HIS G   2     -17.606  16.032 -18.765  1.00  0.00           H  
+ATOM    529 LPA  HIS G   2     -17.555  15.219 -16.733  1.00  0.00          EP  
+ATOM    530  N   HIS G   3     -15.193  20.023 -16.846  1.00  0.00           N  
+ATOM    531 DN   HIS G   3     -15.193  20.023 -16.846  1.00  0.00          EP  
+ATOM    532  H   HIS G   3     -16.099  19.975 -17.263  1.00  0.00           H  
+ATOM    533  CA  HIS G   3     -14.569  21.277 -17.177  1.00  0.00           C  
+ATOM    534 DCA  HIS G   3     -14.569  21.277 -17.177  1.00  0.00          EP  
+ATOM    535  HA  HIS G   3     -14.057  21.677 -16.314  1.00  0.00           H  
+ATOM    536  C   HIS G   3     -15.703  22.254 -17.548  1.00  0.00           C  
+ATOM    537 DC   HIS G   3     -15.703  22.254 -17.548  1.00  0.00          EP  
+ATOM    538  CB  HIS G   3     -13.635  21.152 -18.407  1.00  0.00           C  
+ATOM    539 DCB  HIS G   3     -13.635  21.152 -18.407  1.00  0.00          EP  
+ATOM    540  HB3 HIS G   3     -14.242  20.810 -19.273  1.00  0.00           H  
+ATOM    541  HB2 HIS G   3     -13.220  22.153 -18.656  1.00  0.00           H  
+ATOM    542  ND1 HIS G   3     -11.430  20.412 -17.384  1.00  0.00           N  
+ATOM    543 DND1 HIS G   3     -11.430  20.412 -17.384  1.00  0.00          EP  
+ATOM    544  HD1 HIS G   3     -11.354  21.188 -16.758  1.00  0.00           H  
+ATOM    545  CG  HIS G   3     -12.511  20.173 -18.202  1.00  0.00           C  
+ATOM    546 DCG  HIS G   3     -12.511  20.173 -18.202  1.00  0.00          EP  
+ATOM    547  CE1 HIS G   3     -10.617  19.334 -17.471  1.00  0.00           C  
+ATOM    548 DCE1 HIS G   3     -10.617  19.334 -17.471  1.00  0.00          EP  
+ATOM    549  HE1 HIS G   3      -9.686  19.243 -16.911  1.00  0.00           H  
+ATOM    550  NE2 HIS G   3     -11.097  18.417 -18.290  1.00  0.00           N  
+ATOM    551 DNE2 HIS G   3     -11.097  18.417 -18.290  1.00  0.00          EP  
+ATOM    552 LPE2 HIS G   3     -10.946  18.109 -18.364  1.00  0.00          EP  
+ATOM    553  CD2 HIS G   3     -12.288  18.953 -18.762  1.00  0.00           C  
+ATOM    554 DCD2 HIS G   3     -12.288  18.953 -18.762  1.00  0.00          EP  
+ATOM    555  HD2 HIS G   3     -12.894  18.414 -19.479  1.00  0.00           H  
+ATOM    556 LPA  HIS G   3     -11.624  19.458 -18.039  1.00  0.00          EP  
+ATOM    557  O   HIS G   3     -15.404  23.466 -17.707  1.00  0.00           O  
+ATOM    558 DOT1 HIS G   3     -15.404  23.466 -17.707  1.00  0.00          EP  
+ATOM    559  OXT HIS G   3     -16.867  21.786 -17.694  1.00  0.00           O  
+ATOM    560 DOT2 HIS G   3     -16.867  21.786 -17.694  1.00  0.00          EP  
+ATOM    561 LPT1 HIS G   3     -15.689  23.649 -17.797  1.00  0.00          EP  
+ATOM    562 LPT2 HIS G   3     -15.062  23.514 -17.648  1.00  0.00          EP  
+ATOM    563 LPT3 HIS G   3     -17.088  22.042 -17.784  1.00  0.00          EP  
+ATOM    564 LPT4 HIS G   3     -16.866  21.441 -17.632  1.00  0.00          EP  
+TER     565      HIS G   3
+ATOM    566  N   ILE H   1     -15.341  19.553   0.370  1.00  0.00           N  
+ATOM    567 DN   ILE H   1     -15.341  19.553   0.370  1.00  0.00          EP  
+ATOM    568  H   ILE H   1     -14.883  19.679  -0.552  1.00  0.00           H  
+ATOM    569  H2  ILE H   1     -15.794  18.617   0.410  1.00  0.00           H  
+ATOM    570  H3  ILE H   1     -16.079  20.278   0.523  1.00  0.00           H  
+ATOM    571  CA  ILE H   1     -14.356  19.651   1.502  1.00  0.00           C  
+ATOM    572 DCA  ILE H   1     -14.356  19.651   1.502  1.00  0.00          EP  
+ATOM    573  HA  ILE H   1     -13.676  20.463   1.279  1.00  0.00           H  
+ATOM    574  C   ILE H   1     -15.097  20.060   2.762  1.00  0.00           C  
+ATOM    575 DC   ILE H   1     -15.097  20.060   2.762  1.00  0.00          EP  
+ATOM    576  O   ILE H   1     -16.200  20.577   2.625  1.00  0.00           O  
+ATOM    577 DO   ILE H   1     -16.200  20.577   2.625  1.00  0.00          EP  
+ATOM    578 LPOA ILE H   1     -16.179  20.554   2.326  1.00  0.00          EP  
+ATOM    579 LPOB ILE H   1     -16.230  20.604   2.922  1.00  0.00          EP  
+ATOM    580  CB  ILE H   1     -13.574  18.342   1.629  1.00  0.00           C  
+ATOM    581 DCB  ILE H   1     -13.574  18.342   1.629  1.00  0.00          EP  
+ATOM    582  HB  ILE H   1     -12.876  18.421   2.498  1.00  0.00           H  
+ATOM    583  CG2 ILE H   1     -14.520  17.142   1.879  1.00  0.00           C  
+ATOM    584 DCG2 ILE H   1     -14.520  17.142   1.879  1.00  0.00          EP  
+ATOM    585 HG21 ILE H   1     -13.919  16.229   2.091  1.00  0.00           H  
+ATOM    586 HG22 ILE H   1     -15.149  16.907   0.996  1.00  0.00           H  
+ATOM    587 HG23 ILE H   1     -15.178  17.301   2.760  1.00  0.00           H  
+ATOM    588  CG1 ILE H   1     -12.669  18.120   0.391  1.00  0.00           C  
+ATOM    589 DCG1 ILE H   1     -12.669  18.120   0.391  1.00  0.00          EP  
+ATOM    590 HG13 ILE H   1     -12.130  19.066   0.153  1.00  0.00           H  
+ATOM    591 HG12 ILE H   1     -13.282  17.843  -0.496  1.00  0.00           H  
+ATOM    592  CD1 ILE H   1     -11.612  17.031   0.612  1.00  0.00           C  
+ATOM    593 DCD1 ILE H   1     -11.612  17.031   0.612  1.00  0.00          EP  
+ATOM    594 HD11 ILE H   1     -12.082  16.038   0.778  1.00  0.00           H  
+ATOM    595 HD12 ILE H   1     -10.951  16.943  -0.279  1.00  0.00           H  
+ATOM    596 HD13 ILE H   1     -10.972  17.264   1.490  1.00  0.00           H  
+ATOM    597  N   ILE H   2     -14.535  19.874   3.979  1.00  0.00           N  
+ATOM    598 DN   ILE H   2     -14.535  19.874   3.979  1.00  0.00          EP  
+ATOM    599  H   ILE H   2     -13.635  19.467   4.100  1.00  0.00           H  
+ATOM    600  CA  ILE H   2     -15.202  20.230   5.230  1.00  0.00           C  
+ATOM    601 DCA  ILE H   2     -15.202  20.230   5.230  1.00  0.00          EP  
+ATOM    602  HA  ILE H   2     -16.144  20.706   4.990  1.00  0.00           H  
+ATOM    603  C   ILE H   2     -15.634  18.971   5.985  1.00  0.00           C  
+ATOM    604 DC   ILE H   2     -15.634  18.971   5.985  1.00  0.00          EP  
+ATOM    605  O   ILE H   2     -16.817  18.653   5.999  1.00  0.00           O  
+ATOM    606 DO   ILE H   2     -16.817  18.653   5.999  1.00  0.00          EP  
+ATOM    607 LPOA ILE H   2     -16.888  18.891   5.831  1.00  0.00          EP  
+ATOM    608 LPOB ILE H   2     -16.756  18.412   6.167  1.00  0.00          EP  
+ATOM    609  CB  ILE H   2     -14.447  21.270   6.066  1.00  0.00           C  
+ATOM    610 DCB  ILE H   2     -14.447  21.270   6.066  1.00  0.00          EP  
+ATOM    611  HB  ILE H   2     -13.409  20.920   6.260  1.00  0.00           H  
+ATOM    612  CG2 ILE H   2     -14.332  22.573   5.239  1.00  0.00           C  
+ATOM    613 DCG2 ILE H   2     -14.332  22.573   5.239  1.00  0.00          EP  
+ATOM    614 HG21 ILE H   2     -13.844  23.365   5.846  1.00  0.00           H  
+ATOM    615 HG22 ILE H   2     -15.336  22.937   4.934  1.00  0.00           H  
+ATOM    616 HG23 ILE H   2     -13.721  22.416   4.327  1.00  0.00           H  
+ATOM    617  CG1 ILE H   2     -15.095  21.553   7.451  1.00  0.00           C  
+ATOM    618 DCG1 ILE H   2     -15.095  21.553   7.451  1.00  0.00          EP  
+ATOM    619 HG13 ILE H   2     -15.027  20.639   8.083  1.00  0.00           H  
+ATOM    620 HG12 ILE H   2     -14.479  22.331   7.956  1.00  0.00           H  
+ATOM    621  CD1 ILE H   2     -16.555  22.027   7.406  1.00  0.00           C  
+ATOM    622 DCD1 ILE H   2     -16.555  22.027   7.406  1.00  0.00          EP  
+ATOM    623 HD11 ILE H   2     -16.654  22.960   6.811  1.00  0.00           H  
+ATOM    624 HD12 ILE H   2     -17.212  21.252   6.957  1.00  0.00           H  
+ATOM    625 HD13 ILE H   2     -16.925  22.233   8.433  1.00  0.00           H  
+ATOM    626  N   ILE H   3     -14.765  18.174   6.638  1.00  0.00           N  
+ATOM    627 DN   ILE H   3     -14.765  18.174   6.638  1.00  0.00          EP  
+ATOM    628  H   ILE H   3     -15.175  17.436   7.162  1.00  0.00           H  
+ATOM    629  CA  ILE H   3     -13.315  18.208   6.702  1.00  0.00           C  
+ATOM    630 DCA  ILE H   3     -13.315  18.208   6.702  1.00  0.00          EP  
+ATOM    631  HA  ILE H   3     -12.928  18.914   5.988  1.00  0.00           H  
+ATOM    632  C   ILE H   3     -12.897  18.678   8.109  1.00  0.00           C  
+ATOM    633 DC   ILE H   3     -12.897  18.678   8.109  1.00  0.00          EP  
+ATOM    634  CB  ILE H   3     -12.678  16.847   6.404  1.00  0.00           C  
+ATOM    635 DCB  ILE H   3     -12.678  16.847   6.404  1.00  0.00          EP  
+ATOM    636  HB  ILE H   3     -12.994  16.124   7.192  1.00  0.00           H  
+ATOM    637  CG2 ILE H   3     -11.137  16.989   6.445  1.00  0.00           C  
+ATOM    638 DCG2 ILE H   3     -11.137  16.989   6.445  1.00  0.00          EP  
+ATOM    639 HG21 ILE H   3     -10.792  17.348   7.437  1.00  0.00           H  
+ATOM    640 HG22 ILE H   3     -10.646  16.012   6.258  1.00  0.00           H  
+ATOM    641 HG23 ILE H   3     -10.793  17.709   5.674  1.00  0.00           H  
+ATOM    642  CG1 ILE H   3     -13.151  16.289   5.037  1.00  0.00           C  
+ATOM    643 DCG1 ILE H   3     -13.151  16.289   5.037  1.00  0.00          EP  
+ATOM    644 HG13 ILE H   3     -12.792  16.971   4.240  1.00  0.00           H  
+ATOM    645 HG12 ILE H   3     -14.263  16.272   5.002  1.00  0.00           H  
+ATOM    646  CD1 ILE H   3     -12.660  14.867   4.739  1.00  0.00           C  
+ATOM    647 DCD1 ILE H   3     -12.660  14.867   4.739  1.00  0.00          EP  
+ATOM    648 HD11 ILE H   3     -11.555  14.832   4.635  1.00  0.00           H  
+ATOM    649 HD12 ILE H   3     -12.955  14.171   5.554  1.00  0.00           H  
+ATOM    650 HD13 ILE H   3     -13.102  14.489   3.792  1.00  0.00           H  
+ATOM    651  O   ILE H   3     -12.225  19.737   8.216  1.00  0.00           O  
+ATOM    652 DOT1 ILE H   3     -12.225  19.737   8.216  1.00  0.00          EP  
+ATOM    653  OXT ILE H   3     -13.219  18.004   9.126  1.00  0.00           O  
+ATOM    654 DOT2 ILE H   3     -13.219  18.004   9.126  1.00  0.00          EP  
+ATOM    655 LPT1 ILE H   3     -12.153  19.799   8.552  1.00  0.00          EP  
+ATOM    656 LPT2 ILE H   3     -12.169  19.876   7.899  1.00  0.00          EP  
+ATOM    657 LPT3 ILE H   3     -13.095  18.157   9.415  1.00  0.00          EP  
+ATOM    658 LPT4 ILE H   3     -13.404  17.723   9.029  1.00  0.00          EP  
+TER     659      ILE H   3
+ATOM    660  N   LYS I   1     -12.560  15.382  12.882  1.00  0.00           N  
+ATOM    661 DN   LYS I   1     -12.560  15.382  12.882  1.00  0.00          EP  
+ATOM    662  H   LYS I   1     -11.791  15.038  12.280  1.00  0.00           H  
+ATOM    663  H2  LYS I   1     -13.465  15.302  12.381  1.00  0.00           H  
+ATOM    664  H3  LYS I   1     -12.383  16.419  13.055  1.00  0.00           H  
+ATOM    665  CA  LYS I   1     -12.591  14.682  14.208  1.00  0.00           C  
+ATOM    666 DCA  LYS I   1     -12.591  14.682  14.208  1.00  0.00          EP  
+ATOM    667  HA  LYS I   1     -11.643  14.886  14.686  1.00  0.00           H  
+ATOM    668  C   LYS I   1     -13.691  15.277  15.079  1.00  0.00           C  
+ATOM    669 DC   LYS I   1     -13.691  15.277  15.079  1.00  0.00          EP  
+ATOM    670  O   LYS I   1     -14.857  14.921  14.970  1.00  0.00           O  
+ATOM    671 DO   LYS I   1     -14.857  14.921  14.970  1.00  0.00          EP  
+ATOM    672 LPOA LYS I   1     -14.783  14.728  14.752  1.00  0.00          EP  
+ATOM    673 LPOB LYS I   1     -14.940  15.110  15.187  1.00  0.00          EP  
+ATOM    674  CB  LYS I   1     -12.750  13.138  14.027  1.00  0.00           C  
+ATOM    675 DCB  LYS I   1     -12.750  13.138  14.027  1.00  0.00          EP  
+ATOM    676  HB3 LYS I   1     -12.146  12.816  13.147  1.00  0.00           H  
+ATOM    677  HB2 LYS I   1     -13.807  12.868  13.810  1.00  0.00           H  
+ATOM    678  CG  LYS I   1     -12.222  12.316  15.225  1.00  0.00           C  
+ATOM    679 DCG  LYS I   1     -12.222  12.316  15.225  1.00  0.00          EP  
+ATOM    680  HG3 LYS I   1     -12.806  12.580  16.136  1.00  0.00           H  
+ATOM    681  HG2 LYS I   1     -11.159  12.590  15.414  1.00  0.00           H  
+ATOM    682  CD  LYS I   1     -12.302  10.787  15.006  1.00  0.00           C  
+ATOM    683 DCD  LYS I   1     -12.302  10.787  15.006  1.00  0.00          EP  
+ATOM    684  HD3 LYS I   1     -11.745  10.534  14.075  1.00  0.00           H  
+ATOM    685  HD2 LYS I   1     -13.369  10.507  14.851  1.00  0.00           H  
+ATOM    686  CE  LYS I   1     -11.722   9.969  16.179  1.00  0.00           C  
+ATOM    687 DCE  LYS I   1     -11.722   9.969  16.179  1.00  0.00          EP  
+ATOM    688  HE3 LYS I   1     -12.280  10.189  17.117  1.00  0.00           H  
+ATOM    689  HE2 LYS I   1     -10.652  10.228  16.338  1.00  0.00           H  
+ATOM    690  NZ  LYS I   1     -11.801   8.516  15.939  1.00  0.00           N  
+ATOM    691 DNZ  LYS I   1     -11.801   8.516  15.939  1.00  0.00          EP  
+ATOM    692  HZ1 LYS I   1     -11.205   8.179  15.162  1.00  0.00           H  
+ATOM    693  HZ2 LYS I   1     -12.762   8.154  15.839  1.00  0.00           H  
+ATOM    694  HZ3 LYS I   1     -11.387   8.022  16.796  1.00  0.00           H  
+ATOM    695  N   LYS I   2     -13.316  16.266  15.906  1.00  0.00           N  
+ATOM    696 DN   LYS I   2     -13.316  16.266  15.906  1.00  0.00          EP  
+ATOM    697  H   LYS I   2     -12.352  16.564  15.862  1.00  0.00           H  
+ATOM    698  CA  LYS I   2     -14.192  17.250  16.506  1.00  0.00           C  
+ATOM    699 DCA  LYS I   2     -14.192  17.250  16.506  1.00  0.00          EP  
+ATOM    700  HA  LYS I   2     -14.711  17.758  15.703  1.00  0.00           H  
+ATOM    701  C   LYS I   2     -13.340  18.308  17.210  1.00  0.00           C  
+ATOM    702 DC   LYS I   2     -13.340  18.308  17.210  1.00  0.00          EP  
+ATOM    703  O   LYS I   2     -13.361  18.421  18.437  1.00  0.00           O  
+ATOM    704 DO   LYS I   2     -13.361  18.421  18.437  1.00  0.00          EP  
+ATOM    705 LPOA LYS I   2     -13.558  18.196  18.459  1.00  0.00          EP  
+ATOM    706 LPOB LYS I   2     -13.163  18.646  18.425  1.00  0.00          EP  
+ATOM    707  CB  LYS I   2     -15.254  16.670  17.489  1.00  0.00           C  
+ATOM    708 DCB  LYS I   2     -15.254  16.670  17.489  1.00  0.00          EP  
+ATOM    709  HB3 LYS I   2     -15.784  17.507  17.990  1.00  0.00           H  
+ATOM    710  HB2 LYS I   2     -16.030  16.138  16.890  1.00  0.00           H  
+ATOM    711  CG  LYS I   2     -14.704  15.666  18.522  1.00  0.00           C  
+ATOM    712 DCG  LYS I   2     -14.704  15.666  18.522  1.00  0.00          EP  
+ATOM    713  HG3 LYS I   2     -13.629  15.856  18.731  1.00  0.00           H  
+ATOM    714  HG2 LYS I   2     -14.752  14.654  18.051  1.00  0.00           H  
+ATOM    715  CD  LYS I   2     -15.498  15.641  19.843  1.00  0.00           C  
+ATOM    716 DCD  LYS I   2     -15.498  15.641  19.843  1.00  0.00          EP  
+ATOM    717  HD3 LYS I   2     -16.531  16.017  19.675  1.00  0.00           H  
+ATOM    718  HD2 LYS I   2     -15.600  14.573  20.153  1.00  0.00           H  
+ATOM    719  CE  LYS I   2     -14.816  16.370  21.014  1.00  0.00           C  
+ATOM    720 DCE  LYS I   2     -14.816  16.370  21.014  1.00  0.00          EP  
+ATOM    721  HE3 LYS I   2     -13.816  15.921  21.206  1.00  0.00           H  
+ATOM    722  HE2 LYS I   2     -15.430  16.285  21.937  1.00  0.00           H  
+ATOM    723  NZ  LYS I   2     -14.623  17.807  20.722  1.00  0.00           N  
+ATOM    724 DNZ  LYS I   2     -14.623  17.807  20.722  1.00  0.00          EP  
+ATOM    725  HZ1 LYS I   2     -14.075  17.916  19.827  1.00  0.00           H  
+ATOM    726  HZ2 LYS I   2     -15.536  18.281  20.593  1.00  0.00           H  
+ATOM    727  HZ3 LYS I   2     -14.091  18.270  21.483  1.00  0.00           H  
+ATOM    728  N   LYS I   3     -12.529  19.129  16.516  1.00  0.00           N  
+ATOM    729 DN   LYS I   3     -12.529  19.129  16.516  1.00  0.00          EP  
+ATOM    730  H   LYS I   3     -11.920  19.701  17.054  1.00  0.00           H  
+ATOM    731  CA  LYS I   3     -12.441  19.380  15.087  1.00  0.00           C  
+ATOM    732 DCA  LYS I   3     -12.441  19.380  15.087  1.00  0.00          EP  
+ATOM    733  HA  LYS I   3     -13.444  19.595  14.748  1.00  0.00           H  
+ATOM    734  C   LYS I   3     -11.928  18.196  14.222  1.00  0.00           C  
+ATOM    735 DC   LYS I   3     -11.928  18.196  14.222  1.00  0.00          EP  
+ATOM    736  CB  LYS I   3     -11.559  20.643  14.868  1.00  0.00           C  
+ATOM    737 DCB  LYS I   3     -11.559  20.643  14.868  1.00  0.00          EP  
+ATOM    738  HB3 LYS I   3     -12.054  21.499  15.379  1.00  0.00           H  
+ATOM    739  HB2 LYS I   3     -10.580  20.470  15.371  1.00  0.00           H  
+ATOM    740  CG  LYS I   3     -11.281  21.035  13.404  1.00  0.00           C  
+ATOM    741 DCG  LYS I   3     -11.281  21.035  13.404  1.00  0.00          EP  
+ATOM    742  HG3 LYS I   3     -10.660  21.959  13.381  1.00  0.00           H  
+ATOM    743  HG2 LYS I   3     -10.648  20.227  12.974  1.00  0.00           H  
+ATOM    744  CD  LYS I   3     -12.554  21.260  12.561  1.00  0.00           C  
+ATOM    745 DCD  LYS I   3     -12.554  21.260  12.561  1.00  0.00          EP  
+ATOM    746  HD3 LYS I   3     -12.891  22.313  12.691  1.00  0.00           H  
+ATOM    747  HD2 LYS I   3     -13.378  20.615  12.936  1.00  0.00           H  
+ATOM    748  CE  LYS I   3     -12.404  20.954  11.064  1.00  0.00           C  
+ATOM    749 DCE  LYS I   3     -12.404  20.954  11.064  1.00  0.00          EP  
+ATOM    750  HE3 LYS I   3     -11.657  21.617  10.578  1.00  0.00           H  
+ATOM    751  HE2 LYS I   3     -13.384  21.077  10.547  1.00  0.00           H  
+ATOM    752  NZ  LYS I   3     -11.974  19.560  10.890  1.00  0.00           N  
+ATOM    753 DNZ  LYS I   3     -11.974  19.560  10.890  1.00  0.00          EP  
+ATOM    754  HZ1 LYS I   3     -12.415  19.172   9.999  1.00  0.00           H  
+ATOM    755  HZ2 LYS I   3     -12.268  18.959  11.703  1.00  0.00           H  
+ATOM    756  HZ3 LYS I   3     -10.953  19.497  10.758  1.00  0.00           H  
+ATOM    757  O   LYS I   3     -12.418  18.040  13.070  1.00  0.00           O  
+ATOM    758 DOT1 LYS I   3     -12.418  18.040  13.070  1.00  0.00          EP  
+ATOM    759  OXT LYS I   3     -11.131  17.353  14.705  1.00  0.00           O  
+ATOM    760 DOT2 LYS I   3     -11.131  17.353  14.705  1.00  0.00          EP  
+ATOM    761 LPT1 LYS I   3     -12.298  17.743  12.928  1.00  0.00          EP  
+ATOM    762 LPT2 LYS I   3     -12.631  18.307  12.993  1.00  0.00          EP  
+ATOM    763 LPT3 LYS I   3     -11.079  17.093  14.476  1.00  0.00          EP  
+ATOM    764 LPT4 LYS I   3     -11.031  17.452  15.025  1.00  0.00          EP  
+TER     765      LYS I   3
+ATOM    766  N   LEU J   1       2.127 -17.180 -19.772  1.00  0.00           N  
+ATOM    767 DN   LEU J   1       2.127 -17.180 -19.772  1.00  0.00          EP  
+ATOM    768  H   LEU J   1       2.340 -17.772 -20.618  1.00  0.00           H  
+ATOM    769  H2  LEU J   1       2.221 -17.452 -18.751  1.00  0.00           H  
+ATOM    770  H3  LEU J   1       1.341 -17.833 -19.699  1.00  0.00           H  
+ATOM    771  CA  LEU J   1       3.642 -17.260 -19.709  1.00  0.00           C  
+ATOM    772 DCA  LEU J   1       3.642 -17.260 -19.709  1.00  0.00          EP  
+ATOM    773  HA  LEU J   1       4.064 -16.331 -20.077  1.00  0.00           H  
+ATOM    774  C   LEU J   1       4.052 -17.427 -18.267  1.00  0.00           C  
+ATOM    775 DC   LEU J   1       4.052 -17.427 -18.267  1.00  0.00          EP  
+ATOM    776  O   LEU J   1       3.196 -17.802 -17.470  1.00  0.00           O  
+ATOM    777 DO   LEU J   1       3.196 -17.802 -17.470  1.00  0.00          EP  
+ATOM    778 LPOA LEU J   1       2.991 -17.814 -17.689  1.00  0.00          EP  
+ATOM    779 LPOB LEU J   1       3.394 -17.793 -17.245  1.00  0.00          EP  
+ATOM    780  CB  LEU J   1       4.091 -18.452 -20.593  1.00  0.00           C  
+ATOM    781 DCB  LEU J   1       4.091 -18.452 -20.593  1.00  0.00          EP  
+ATOM    782  HB3 LEU J   1       3.742 -19.432 -20.203  1.00  0.00           H  
+ATOM    783  HB2 LEU J   1       5.207 -18.483 -20.547  1.00  0.00           H  
+ATOM    784  CG  LEU J   1       3.734 -18.328 -22.096  1.00  0.00           C  
+ATOM    785 DCG  LEU J   1       3.734 -18.328 -22.096  1.00  0.00          EP  
+ATOM    786  HG  LEU J   1       3.806 -17.252 -22.393  1.00  0.00           H  
+ATOM    787  CD1 LEU J   1       2.340 -18.865 -22.464  1.00  0.00           C  
+ATOM    788 DCD1 LEU J   1       2.340 -18.865 -22.464  1.00  0.00          EP  
+ATOM    789 HD11 LEU J   1       1.510 -18.244 -22.078  1.00  0.00           H  
+ATOM    790 HD12 LEU J   1       2.239 -18.878 -23.573  1.00  0.00           H  
+ATOM    791 HD13 LEU J   1       2.221 -19.913 -22.113  1.00  0.00           H  
+ATOM    792  CD2 LEU J   1       4.787 -19.065 -22.937  1.00  0.00           C  
+ATOM    793 DCD2 LEU J   1       4.787 -19.065 -22.937  1.00  0.00          EP  
+ATOM    794 HD21 LEU J   1       5.796 -18.626 -22.761  1.00  0.00           H  
+ATOM    795 HD22 LEU J   1       4.566 -18.971 -24.021  1.00  0.00           H  
+ATOM    796 HD23 LEU J   1       4.826 -20.143 -22.675  1.00  0.00           H  
+ATOM    797  N   LEU J   2       5.305 -17.118 -17.940  1.00  0.00           N  
+ATOM    798 DN   LEU J   2       5.305 -17.118 -17.940  1.00  0.00          EP  
+ATOM    799  H   LEU J   2       5.924 -16.851 -18.703  1.00  0.00           H  
+ATOM    800  CA  LEU J   2       5.950 -17.234 -16.644  1.00  0.00           C  
+ATOM    801 DCA  LEU J   2       5.950 -17.234 -16.644  1.00  0.00          EP  
+ATOM    802  HA  LEU J   2       5.479 -18.018 -16.067  1.00  0.00           H  
+ATOM    803  C   LEU J   2       7.357 -17.689 -16.981  1.00  0.00           C  
+ATOM    804 DC   LEU J   2       7.357 -17.689 -16.981  1.00  0.00          EP  
+ATOM    805  O   LEU J   2       7.903 -18.603 -16.371  1.00  0.00           O  
+ATOM    806 DO   LEU J   2       7.903 -18.603 -16.371  1.00  0.00          EP  
+ATOM    807 LPOA LEU J   2       7.661 -18.639 -16.198  1.00  0.00          EP  
+ATOM    808 LPOB LEU J   2       8.150 -18.575 -16.539  1.00  0.00          EP  
+ATOM    809  CB  LEU J   2       6.006 -15.900 -15.845  1.00  0.00           C  
+ATOM    810 DCB  LEU J   2       6.006 -15.900 -15.845  1.00  0.00          EP  
+ATOM    811  HB3 LEU J   2       6.604 -15.136 -16.387  1.00  0.00           H  
+ATOM    812  HB2 LEU J   2       6.537 -16.117 -14.889  1.00  0.00           H  
+ATOM    813  CG  LEU J   2       4.633 -15.282 -15.495  1.00  0.00           C  
+ATOM    814 DCG  LEU J   2       4.633 -15.282 -15.495  1.00  0.00          EP  
+ATOM    815  HG  LEU J   2       3.880 -16.104 -15.459  1.00  0.00           H  
+ATOM    816  CD1 LEU J   2       4.185 -14.236 -16.529  1.00  0.00           C  
+ATOM    817 DCD1 LEU J   2       4.185 -14.236 -16.529  1.00  0.00          EP  
+ATOM    818 HD11 LEU J   2       4.149 -14.666 -17.549  1.00  0.00           H  
+ATOM    819 HD12 LEU J   2       4.897 -13.383 -16.540  1.00  0.00           H  
+ATOM    820 HD13 LEU J   2       3.179 -13.844 -16.271  1.00  0.00           H  
+ATOM    821  CD2 LEU J   2       4.669 -14.634 -14.101  1.00  0.00           C  
+ATOM    822 DCD2 LEU J   2       4.669 -14.634 -14.101  1.00  0.00          EP  
+ATOM    823 HD21 LEU J   2       4.940 -15.384 -13.328  1.00  0.00           H  
+ATOM    824 HD22 LEU J   2       5.420 -13.815 -14.076  1.00  0.00           H  
+ATOM    825 HD23 LEU J   2       3.676 -14.208 -13.844  1.00  0.00           H  
+ATOM    826  N   LEU J   3       7.889 -17.043 -18.036  1.00  0.00           N  
+ATOM    827 DN   LEU J   3       7.889 -17.043 -18.036  1.00  0.00          EP  
+ATOM    828  H   LEU J   3       7.500 -16.173 -18.318  1.00  0.00           H  
+ATOM    829  CA  LEU J   3       8.546 -17.619 -19.193  1.00  0.00           C  
+ATOM    830 DCA  LEU J   3       8.546 -17.619 -19.193  1.00  0.00          EP  
+ATOM    831  HA  LEU J   3       9.502 -17.127 -19.288  1.00  0.00           H  
+ATOM    832  C   LEU J   3       7.685 -17.150 -20.405  1.00  0.00           C  
+ATOM    833 DC   LEU J   3       7.685 -17.150 -20.405  1.00  0.00          EP  
+ATOM    834  CB  LEU J   3       8.795 -19.165 -19.202  1.00  0.00           C  
+ATOM    835 DCB  LEU J   3       8.795 -19.165 -19.202  1.00  0.00          EP  
+ATOM    836  HB3 LEU J   3       9.443 -19.400 -20.075  1.00  0.00           H  
+ATOM    837  HB2 LEU J   3       9.385 -19.396 -18.290  1.00  0.00           H  
+ATOM    838  CG  LEU J   3       7.564 -20.106 -19.250  1.00  0.00           C  
+ATOM    839 DCG  LEU J   3       7.564 -20.106 -19.250  1.00  0.00          EP  
+ATOM    840  HG  LEU J   3       6.671 -19.541 -18.903  1.00  0.00           H  
+ATOM    841  CD1 LEU J   3       7.293 -20.614 -20.675  1.00  0.00           C  
+ATOM    842 DCD1 LEU J   3       7.293 -20.614 -20.675  1.00  0.00          EP  
+ATOM    843 HD11 LEU J   3       7.172 -19.759 -21.372  1.00  0.00           H  
+ATOM    844 HD12 LEU J   3       6.376 -21.236 -20.706  1.00  0.00           H  
+ATOM    845 HD13 LEU J   3       8.150 -21.223 -21.032  1.00  0.00           H  
+ATOM    846  CD2 LEU J   3       7.751 -21.316 -18.318  1.00  0.00           C  
+ATOM    847 DCD2 LEU J   3       7.751 -21.316 -18.318  1.00  0.00          EP  
+ATOM    848 HD21 LEU J   3       8.638 -21.905 -18.633  1.00  0.00           H  
+ATOM    849 HD22 LEU J   3       7.908 -20.978 -17.272  1.00  0.00           H  
+ATOM    850 HD23 LEU J   3       6.858 -21.973 -18.348  1.00  0.00           H  
+ATOM    851  O   LEU J   3       6.634 -16.475 -20.172  1.00  0.00           O  
+ATOM    852 DOT1 LEU J   3       6.634 -16.475 -20.172  1.00  0.00          EP  
+ATOM    853  OXT LEU J   3       8.056 -17.442 -21.566  1.00  0.00           O  
+ATOM    854 DOT2 LEU J   3       8.056 -17.442 -21.566  1.00  0.00          EP  
+ATOM    855 LPT1 LEU J   3       6.477 -16.391 -20.473  1.00  0.00          EP  
+ATOM    856 LPT2 LEU J   3       6.593 -16.432 -19.827  1.00  0.00          EP  
+ATOM    857 LPT3 LEU J   3       7.831 -17.312 -21.800  1.00  0.00          EP  
+ATOM    858 LPT4 LEU J   3       8.352 -17.628 -21.554  1.00  0.00          EP  
+TER     859      LEU J   3
+ATOM    860  N   MET K   1       3.985 -18.740  -1.056  1.00  0.00           N  
+ATOM    861 DN   MET K   1       3.985 -18.740  -1.056  1.00  0.00          EP  
+ATOM    862  H   MET K   1       3.908 -19.670  -1.500  1.00  0.00           H  
+ATOM    863  H2  MET K   1       3.411 -18.049  -1.571  1.00  0.00           H  
+ATOM    864  H3  MET K   1       5.005 -18.429  -1.143  1.00  0.00           H  
+ATOM    865  CA  MET K   1       3.602 -18.778   0.383  1.00  0.00           C  
+ATOM    866 DCA  MET K   1       3.602 -18.778   0.383  1.00  0.00          EP  
+ATOM    867  HA  MET K   1       4.289 -19.465   0.861  1.00  0.00           H  
+ATOM    868  C   MET K   1       3.806 -17.450   1.095  1.00  0.00           C  
+ATOM    869 DC   MET K   1       3.806 -17.450   1.095  1.00  0.00          EP  
+ATOM    870  O   MET K   1       2.960 -16.564   1.055  1.00  0.00           O  
+ATOM    871 DO   MET K   1       2.960 -16.564   1.055  1.00  0.00          EP  
+ATOM    872 LPOA MET K   1       2.782 -16.735   0.884  1.00  0.00          EP  
+ATOM    873 LPOB MET K   1       3.131 -16.386   1.225  1.00  0.00          EP  
+ATOM    874  CB  MET K   1       2.157 -19.333   0.592  1.00  0.00           C  
+ATOM    875 DCB  MET K   1       2.157 -19.333   0.592  1.00  0.00          EP  
+ATOM    876  HB3 MET K   1       1.825 -19.106   1.632  1.00  0.00           H  
+ATOM    877  HB2 MET K   1       2.207 -20.443   0.525  1.00  0.00           H  
+ATOM    878  CG  MET K   1       1.063 -18.841  -0.391  1.00  0.00           C  
+ATOM    879 DCG  MET K   1       1.063 -18.841  -0.391  1.00  0.00          EP  
+ATOM    880  HG3 MET K   1       1.117 -17.730  -0.450  1.00  0.00           H  
+ATOM    881  HG2 MET K   1       0.074 -19.067   0.072  1.00  0.00           H  
+ATOM    882  SD  MET K   1       1.076 -19.556  -2.071  1.00  0.00           S  
+ATOM    883 DSD  MET K   1       1.076 -19.556  -2.071  1.00  0.00          EP  
+ATOM    884  CE  MET K   1       0.425 -21.195  -1.634  1.00  0.00           C  
+ATOM    885 DCE  MET K   1       0.425 -21.195  -1.634  1.00  0.00          EP  
+ATOM    886  HE1 MET K   1       1.109 -21.746  -0.955  1.00  0.00           H  
+ATOM    887  HE2 MET K   1       0.285 -21.818  -2.545  1.00  0.00           H  
+ATOM    888  HE3 MET K   1      -0.563 -21.112  -1.133  1.00  0.00           H  
+ATOM    889 LP1A MET K   1       1.705 -19.864  -2.078  1.00  0.00          EP  
+ATOM    890 LP1B MET K   1       0.481 -19.201  -2.172  1.00  0.00          EP  
+ATOM    891  N   MET K   2       4.986 -17.294   1.709  1.00  0.00           N  
+ATOM    892 DN   MET K   2       4.986 -17.294   1.709  1.00  0.00          EP  
+ATOM    893  H   MET K   2       5.691 -18.003   1.575  1.00  0.00           H  
+ATOM    894  CA  MET K   2       5.503 -16.069   2.267  1.00  0.00           C  
+ATOM    895 DCA  MET K   2       5.503 -16.069   2.267  1.00  0.00          EP  
+ATOM    896  HA  MET K   2       5.391 -15.287   1.530  1.00  0.00           H  
+ATOM    897  C   MET K   2       7.010 -16.235   2.496  1.00  0.00           C  
+ATOM    898 DC   MET K   2       7.010 -16.235   2.496  1.00  0.00          EP  
+ATOM    899  O   MET K   2       7.507 -16.131   3.613  1.00  0.00           O  
+ATOM    900 DO   MET K   2       7.507 -16.131   3.613  1.00  0.00          EP  
+ATOM    901 LPOA MET K   2       7.238 -16.077   3.733  1.00  0.00          EP  
+ATOM    902 LPOB MET K   2       7.781 -16.185   3.502  1.00  0.00          EP  
+ATOM    903  CB  MET K   2       4.765 -15.637   3.568  1.00  0.00           C  
+ATOM    904 DCB  MET K   2       4.765 -15.637   3.568  1.00  0.00          EP  
+ATOM    905  HB3 MET K   2       5.290 -14.763   4.011  1.00  0.00           H  
+ATOM    906  HB2 MET K   2       3.748 -15.289   3.275  1.00  0.00           H  
+ATOM    907  CG  MET K   2       4.586 -16.752   4.623  1.00  0.00           C  
+ATOM    908 DCG  MET K   2       4.586 -16.752   4.623  1.00  0.00          EP  
+ATOM    909  HG3 MET K   2       5.577 -17.202   4.854  1.00  0.00           H  
+ATOM    910  HG2 MET K   2       3.963 -17.558   4.179  1.00  0.00           H  
+ATOM    911  SD  MET K   2       3.804 -16.202   6.172  1.00  0.00           S  
+ATOM    912 DSD  MET K   2       3.804 -16.202   6.172  1.00  0.00          EP  
+ATOM    913  CE  MET K   2       5.253 -15.328   6.834  1.00  0.00           C  
+ATOM    914 DCE  MET K   2       5.253 -15.328   6.834  1.00  0.00          EP  
+ATOM    915  HE1 MET K   2       5.056 -14.956   7.862  1.00  0.00           H  
+ATOM    916  HE2 MET K   2       6.138 -15.999   6.876  1.00  0.00           H  
+ATOM    917  HE3 MET K   2       5.521 -14.454   6.204  1.00  0.00           H  
+ATOM    918 LP1A MET K   2       3.985 -16.724   6.602  1.00  0.00          EP  
+ATOM    919 LP1B MET K   2       3.511 -15.697   5.786  1.00  0.00          EP  
+ATOM    920  N   MET K   3       7.829 -16.525   1.464  1.00  0.00           N  
+ATOM    921 DN   MET K   3       7.829 -16.525   1.464  1.00  0.00          EP  
+ATOM    922  H   MET K   3       8.773 -16.733   1.700  1.00  0.00           H  
+ATOM    923  CA  MET K   3       7.572 -16.511   0.033  1.00  0.00           C  
+ATOM    924 DCA  MET K   3       7.572 -16.511   0.033  1.00  0.00          EP  
+ATOM    925  HA  MET K   3       6.936 -15.662  -0.169  1.00  0.00           H  
+ATOM    926  C   MET K   3       6.826 -17.749  -0.534  1.00  0.00           C  
+ATOM    927 DC   MET K   3       6.826 -17.749  -0.534  1.00  0.00          EP  
+ATOM    928  CB  MET K   3       8.885 -16.310  -0.774  1.00  0.00           C  
+ATOM    929 DCB  MET K   3       8.885 -16.310  -0.774  1.00  0.00          EP  
+ATOM    930  HB3 MET K   3       9.350 -15.355  -0.447  1.00  0.00           H  
+ATOM    931  HB2 MET K   3       8.607 -16.191  -1.846  1.00  0.00           H  
+ATOM    932  CG  MET K   3       9.942 -17.439  -0.678  1.00  0.00           C  
+ATOM    933 DCG  MET K   3       9.942 -17.439  -0.678  1.00  0.00          EP  
+ATOM    934  HG3 MET K   3      10.686 -17.250  -1.484  1.00  0.00           H  
+ATOM    935  HG2 MET K   3       9.454 -18.406  -0.930  1.00  0.00           H  
+ATOM    936  SD  MET K   3      10.849 -17.573   0.900  1.00  0.00           S  
+ATOM    937 DSD  MET K   3      10.849 -17.573   0.900  1.00  0.00          EP  
+ATOM    938  CE  MET K   3      10.080 -19.132   1.430  1.00  0.00           C  
+ATOM    939 DCE  MET K   3      10.080 -19.132   1.430  1.00  0.00          EP  
+ATOM    940  HE1 MET K   3      10.416 -19.415   2.450  1.00  0.00           H  
+ATOM    941  HE2 MET K   3       8.971 -19.052   1.445  1.00  0.00           H  
+ATOM    942  HE3 MET K   3      10.345 -19.960   0.739  1.00  0.00           H  
+ATOM    943 LP1A MET K   3      10.400 -17.261   1.336  1.00  0.00          EP  
+ATOM    944 LP1B MET K   3      11.383 -17.814   0.516  1.00  0.00          EP  
+ATOM    945  O   MET K   3       6.285 -17.638  -1.666  1.00  0.00           O  
+ATOM    946 DOT1 MET K   3       6.285 -17.638  -1.666  1.00  0.00          EP  
+ATOM    947  OXT MET K   3       6.655 -18.783   0.166  1.00  0.00           O  
+ATOM    948 DOT2 MET K   3       6.655 -18.783   0.166  1.00  0.00          EP  
+ATOM    949 LPT1 MET K   3       6.097 -17.925  -1.738  1.00  0.00          EP  
+ATOM    950 LPT2 MET K   3       6.370 -17.331  -1.810  1.00  0.00          EP  
+ATOM    951 LPT3 MET K   3       6.448 -19.009  -0.003  1.00  0.00          EP  
+ATOM    952 LPT4 MET K   3       6.830 -18.754   0.467  1.00  0.00          EP  
+TER     953      MET K   3
+ATOM    954  N   ASN L   1      -6.371 -12.381  22.511  1.00  0.00           N  
+ATOM    955 DN   ASN L   1      -6.371 -12.381  22.511  1.00  0.00          EP  
+ATOM    956  H   ASN L   1      -6.466 -13.419  22.598  1.00  0.00           H  
+ATOM    957  H2  ASN L   1      -6.428 -11.894  23.423  1.00  0.00           H  
+ATOM    958  H3  ASN L   1      -7.136 -11.979  21.888  1.00  0.00           H  
+ATOM    959  CA  ASN L   1      -5.111 -12.054  21.777  1.00  0.00           C  
+ATOM    960 DCA  ASN L   1      -5.111 -12.054  21.777  1.00  0.00          EP  
+ATOM    961  HA  ASN L   1      -5.270 -11.077  21.340  1.00  0.00           H  
+ATOM    962  C   ASN L   1      -3.884 -11.902  22.645  1.00  0.00           C  
+ATOM    963 DC   ASN L   1      -3.884 -11.902  22.645  1.00  0.00          EP  
+ATOM    964  O   ASN L   1      -3.800 -12.424  23.751  1.00  0.00           O  
+ATOM    965 DO   ASN L   1      -3.800 -12.424  23.751  1.00  0.00          EP  
+ATOM    966 LPOA ASN L   1      -4.074 -12.542  23.722  1.00  0.00          EP  
+ATOM    967 LPOB ASN L   1      -3.525 -12.311  23.789  1.00  0.00          EP  
+ATOM    968  CB  ASN L   1      -4.869 -13.074  20.618  1.00  0.00           C  
+ATOM    969 DCB  ASN L   1      -4.869 -13.074  20.618  1.00  0.00          EP  
+ATOM    970  HB3 ASN L   1      -5.750 -13.063  19.939  1.00  0.00           H  
+ATOM    971  HB2 ASN L   1      -3.982 -12.786  20.019  1.00  0.00           H  
+ATOM    972  CG  ASN L   1      -4.716 -14.499  21.153  1.00  0.00           C  
+ATOM    973 DCG  ASN L   1      -4.716 -14.499  21.153  1.00  0.00          EP  
+ATOM    974  OD1 ASN L   1      -5.605 -14.962  21.871  1.00  0.00           O  
+ATOM    975 DOD1 ASN L   1      -5.605 -14.962  21.871  1.00  0.00          EP  
+ATOM    976  ND2 ASN L   1      -3.590 -15.176  20.861  1.00  0.00           N  
+ATOM    977 DND2 ASN L   1      -3.590 -15.176  20.861  1.00  0.00          EP  
+ATOM    978 HD21 ASN L   1      -2.810 -14.693  20.448  1.00  0.00           H  
+ATOM    979 HD22 ASN L   1      -3.503 -16.105  21.211  1.00  0.00           H  
+ATOM    980 LPDA ASN L   1      -5.762 -14.707  21.850  1.00  0.00          EP  
+ATOM    981 LPDB ASN L   1      -5.456 -15.221  21.898  1.00  0.00          EP  
+ATOM    982  N   ASN L   2      -2.896 -11.157  22.133  1.00  0.00           N  
+ATOM    983 DN   ASN L   2      -2.896 -11.157  22.133  1.00  0.00          EP  
+ATOM    984  H   ASN L   2      -3.014 -10.628  21.292  1.00  0.00           H  
+ATOM    985  CA  ASN L   2      -1.579 -11.032  22.699  1.00  0.00           C  
+ATOM    986 DCA  ASN L   2      -1.579 -11.032  22.699  1.00  0.00          EP  
+ATOM    987  HA  ASN L   2      -1.653 -10.924  23.774  1.00  0.00           H  
+ATOM    988  C   ASN L   2      -1.058  -9.734  22.128  1.00  0.00           C  
+ATOM    989 DC   ASN L   2      -1.058  -9.734  22.128  1.00  0.00          EP  
+ATOM    990  O   ASN L   2      -1.653  -9.209  21.186  1.00  0.00           O  
+ATOM    991 DO   ASN L   2      -1.653  -9.209  21.186  1.00  0.00          EP  
+ATOM    992 LPOA ASN L   2      -1.855  -9.431  21.183  1.00  0.00          EP  
+ATOM    993 LPOB ASN L   2      -1.456  -8.983  21.180  1.00  0.00          EP  
+ATOM    994  CB  ASN L   2      -0.663 -12.232  22.304  1.00  0.00           C  
+ATOM    995 DCB  ASN L   2      -0.663 -12.232  22.304  1.00  0.00          EP  
+ATOM    996  HB3 ASN L   2      -1.040 -13.139  22.825  1.00  0.00           H  
+ATOM    997  HB2 ASN L   2       0.385 -12.069  22.625  1.00  0.00           H  
+ATOM    998  CG  ASN L   2      -0.703 -12.543  20.804  1.00  0.00           C  
+ATOM    999 DCG  ASN L   2      -0.703 -12.543  20.804  1.00  0.00          EP  
+ATOM   1000  OD1 ASN L   2      -1.422 -13.445  20.371  1.00  0.00           O  
+ATOM   1001 DOD1 ASN L   2      -1.422 -13.445  20.371  1.00  0.00          EP  
+ATOM   1002  ND2 ASN L   2       0.081 -11.819  19.976  1.00  0.00           N  
+ATOM   1003 DND2 ASN L   2       0.081 -11.819  19.976  1.00  0.00          EP  
+ATOM   1004 HD21 ASN L   2       0.073 -12.074  19.014  1.00  0.00           H  
+ATOM   1005 HD22 ASN L   2       0.592 -11.014  20.296  1.00  0.00           H  
+ATOM   1006 LPDA ASN L   2      -1.519 -13.508  20.648  1.00  0.00          EP  
+ATOM   1007 LPDB ASN L   2      -1.331 -13.390  20.090  1.00  0.00          EP  
+ATOM   1008  N   ASN L   3       0.057  -9.203  22.659  1.00  0.00           N  
+ATOM   1009 DN   ASN L   3       0.057  -9.203  22.659  1.00  0.00          EP  
+ATOM   1010  H   ASN L   3       0.525  -9.636  23.423  1.00  0.00           H  
+ATOM   1011  CA  ASN L   3       0.697  -8.016  22.123  1.00  0.00           C  
+ATOM   1012 DCA  ASN L   3       0.697  -8.016  22.123  1.00  0.00          EP  
+ATOM   1013  HA  ASN L   3      -0.014  -7.206  22.224  1.00  0.00           H  
+ATOM   1014  C   ASN L   3       1.020  -8.106  20.604  1.00  0.00           C  
+ATOM   1015 DC   ASN L   3       1.020  -8.106  20.604  1.00  0.00          EP  
+ATOM   1016  CB  ASN L   3       1.965  -7.632  22.935  1.00  0.00           C  
+ATOM   1017 DCB  ASN L   3       1.965  -7.632  22.935  1.00  0.00          EP  
+ATOM   1018  HB3 ASN L   3       1.648  -7.286  23.943  1.00  0.00           H  
+ATOM   1019  HB2 ASN L   3       2.509  -6.800  22.444  1.00  0.00           H  
+ATOM   1020  CG  ASN L   3       2.934  -8.793  23.161  1.00  0.00           C  
+ATOM   1021 DCG  ASN L   3       2.934  -8.793  23.161  1.00  0.00          EP  
+ATOM   1022  OD1 ASN L   3       3.350  -9.039  24.293  1.00  0.00           O  
+ATOM   1023 DOD1 ASN L   3       3.350  -9.039  24.293  1.00  0.00          EP  
+ATOM   1024  ND2 ASN L   3       3.268  -9.559  22.102  1.00  0.00           N  
+ATOM   1025 DND2 ASN L   3       3.268  -9.559  22.102  1.00  0.00          EP  
+ATOM   1026 HD21 ASN L   3       2.770  -9.421  21.236  1.00  0.00           H  
+ATOM   1027 HD22 ASN L   3       3.920 -10.295  22.247  1.00  0.00           H  
+ATOM   1028 LPDA ASN L   3       3.191  -8.812  24.406  1.00  0.00          EP  
+ATOM   1029 LPDB ASN L   3       3.513  -9.269  24.189  1.00  0.00          EP  
+ATOM   1030  O   ASN L   3       1.328  -9.220  20.102  1.00  0.00           O  
+ATOM   1031 DOT1 ASN L   3       1.328  -9.220  20.102  1.00  0.00          EP  
+ATOM   1032  OXT ASN L   3       0.908  -7.063  19.912  1.00  0.00           O  
+ATOM   1033 DOT2 ASN L   3       0.908  -7.063  19.912  1.00  0.00          EP  
+ATOM   1034 LPT1 ASN L   3       1.374  -9.187  19.756  1.00  0.00          EP  
+ATOM   1035 LPT2 ASN L   3       1.341  -9.465  20.352  1.00  0.00          EP  
+ATOM   1036 LPT3 ASN L   3       0.974  -7.135  19.576  1.00  0.00          EP  
+ATOM   1037 LPT4 ASN L   3       0.821  -6.793  20.116  1.00  0.00          EP  
+TER    1038      ASN L   3
+ATOM   1039  N   PRO M   1       2.225   0.673 -19.709  1.00  0.00           N  
+ATOM   1040 DN   PRO M   1       2.225   0.673 -19.709  1.00  0.00          EP  
+ATOM   1041  H2  PRO M   1       2.588  -0.024 -19.077  1.00  0.00           H  
+ATOM   1042  H3  PRO M   1       3.047   1.002 -20.224  1.00  0.00           H  
+ATOM   1043  CD  PRO M   1       1.147   0.113 -20.589  1.00  0.00           C  
+ATOM   1044 DCD  PRO M   1       1.147   0.113 -20.589  1.00  0.00          EP  
+ATOM   1045  HD3 PRO M   1       1.348   0.372 -21.651  1.00  0.00           H  
+ATOM   1046  HD2 PRO M   1       1.115  -0.992 -20.475  1.00  0.00           H  
+ATOM   1047  CA  PRO M   1       1.672   1.781 -18.886  1.00  0.00           C  
+ATOM   1048 DCA  PRO M   1       1.672   1.781 -18.886  1.00  0.00          EP  
+ATOM   1049  HA  PRO M   1       1.823   2.667 -19.482  1.00  0.00           H  
+ATOM   1050  C   PRO M   1       2.553   1.789 -17.662  1.00  0.00           C  
+ATOM   1051 DC   PRO M   1       2.553   1.789 -17.662  1.00  0.00          EP  
+ATOM   1052  O   PRO M   1       2.760   0.688 -17.152  1.00  0.00           O  
+ATOM   1053 DO   PRO M   1       2.760   0.688 -17.152  1.00  0.00          EP  
+ATOM   1054 LPOA PRO M   1       2.591   0.554 -17.361  1.00  0.00          EP  
+ATOM   1055 LPOB PRO M   1       2.931   0.813 -16.940  1.00  0.00          EP  
+ATOM   1056  CB  PRO M   1       0.213   1.350 -18.700  1.00  0.00           C  
+ATOM   1057 DCB  PRO M   1       0.213   1.350 -18.700  1.00  0.00          EP  
+ATOM   1058  HB3 PRO M   1      -0.438   2.204 -18.418  1.00  0.00           H  
+ATOM   1059  HB2 PRO M   1       0.126   0.558 -17.921  1.00  0.00           H  
+ATOM   1060  CG  PRO M   1      -0.150   0.771 -20.079  1.00  0.00           C  
+ATOM   1061 DCG  PRO M   1      -0.150   0.771 -20.079  1.00  0.00          EP  
+ATOM   1062  HG3 PRO M   1      -0.992   0.051 -20.023  1.00  0.00           H  
+ATOM   1063  HG2 PRO M   1      -0.432   1.600 -20.767  1.00  0.00           H  
+ATOM   1064  N   PRO M   2       3.095   2.892 -17.163  1.00  0.00           N  
+ATOM   1065 DN   PRO M   2       3.095   2.892 -17.163  1.00  0.00          EP  
+ATOM   1066  CA  PRO M   2       4.276   2.855 -16.315  1.00  0.00           C  
+ATOM   1067 DCA  PRO M   2       4.276   2.855 -16.315  1.00  0.00          EP  
+ATOM   1068  HA  PRO M   2       4.160   2.089 -15.561  1.00  0.00           H  
+ATOM   1069  CD  PRO M   2       2.714   4.257 -17.538  1.00  0.00           C  
+ATOM   1070 DCD  PRO M   2       2.714   4.257 -17.538  1.00  0.00          EP  
+ATOM   1071  HD3 PRO M   2       1.655   4.442 -17.253  1.00  0.00           H  
+ATOM   1072  HD2 PRO M   2       2.860   4.419 -18.631  1.00  0.00           H  
+ATOM   1073  CB  PRO M   2       4.291   4.262 -15.691  1.00  0.00           C  
+ATOM   1074 DCB  PRO M   2       4.291   4.262 -15.691  1.00  0.00          EP  
+ATOM   1075  HB3 PRO M   2       3.635   4.250 -14.792  1.00  0.00           H  
+ATOM   1076  HB2 PRO M   2       5.304   4.592 -15.383  1.00  0.00           H  
+ATOM   1077  CG  PRO M   2       3.658   5.178 -16.751  1.00  0.00           C  
+ATOM   1078 DCG  PRO M   2       3.658   5.178 -16.751  1.00  0.00          EP  
+ATOM   1079  HG3 PRO M   2       3.128   6.040 -16.298  1.00  0.00           H  
+ATOM   1080  HG2 PRO M   2       4.443   5.559 -17.439  1.00  0.00           H  
+ATOM   1081  C   PRO M   2       5.558   2.497 -17.079  1.00  0.00           C  
+ATOM   1082 DC   PRO M   2       5.558   2.497 -17.079  1.00  0.00          EP  
+ATOM   1083  O   PRO M   2       6.256   1.610 -16.587  1.00  0.00           O  
+ATOM   1084 DO   PRO M   2       6.256   1.610 -16.587  1.00  0.00          EP  
+ATOM   1085 LPOA PRO M   2       6.064   1.577 -16.360  1.00  0.00          EP  
+ATOM   1086 LPOB PRO M   2       6.455   1.635 -16.811  1.00  0.00          EP  
+ATOM   1087  N   PRO M   3       5.944   3.131 -18.184  1.00  0.00           N  
+ATOM   1088 DN   PRO M   3       5.944   3.131 -18.184  1.00  0.00          EP  
+ATOM   1089  CA  PRO M   3       6.200   2.337 -19.390  1.00  0.00           C  
+ATOM   1090 DCA  PRO M   3       6.200   2.337 -19.390  1.00  0.00          EP  
+ATOM   1091  HA  PRO M   3       6.740   1.436 -19.130  1.00  0.00           H  
+ATOM   1092  CD  PRO M   3       7.038   4.110 -18.031  1.00  0.00           C  
+ATOM   1093 DCD  PRO M   3       7.038   4.110 -18.031  1.00  0.00          EP  
+ATOM   1094  HD3 PRO M   3       7.587   4.007 -17.065  1.00  0.00           H  
+ATOM   1095  HD2 PRO M   3       6.593   5.126 -18.096  1.00  0.00           H  
+ATOM   1096  CB  PRO M   3       7.063   3.263 -20.250  1.00  0.00           C  
+ATOM   1097 DCB  PRO M   3       7.063   3.263 -20.250  1.00  0.00          EP  
+ATOM   1098  HB3 PRO M   3       6.428   4.047 -20.719  1.00  0.00           H  
+ATOM   1099  HB2 PRO M   3       7.605   2.703 -21.039  1.00  0.00           H  
+ATOM   1100  CG  PRO M   3       7.987   3.889 -19.213  1.00  0.00           C  
+ATOM   1101 DCG  PRO M   3       7.987   3.889 -19.213  1.00  0.00          EP  
+ATOM   1102  HG3 PRO M   3       8.773   3.155 -18.924  1.00  0.00           H  
+ATOM   1103  HG2 PRO M   3       8.462   4.826 -19.566  1.00  0.00           H  
+ATOM   1104  C   PRO M   3       4.937   1.932 -20.119  1.00  0.00           C  
+ATOM   1105 DC   PRO M   3       4.937   1.932 -20.119  1.00  0.00          EP  
+ATOM   1106  O   PRO M   3       4.781   0.725 -20.452  1.00  0.00           O  
+ATOM   1107 DOT1 PRO M   3       4.781   0.725 -20.452  1.00  0.00          EP  
+ATOM   1108  OXT PRO M   3       4.044   2.792 -20.354  1.00  0.00           O  
+ATOM   1109 DOT2 PRO M   3       4.044   2.792 -20.354  1.00  0.00          EP  
+ATOM   1110 LPT1 PRO M   3       4.470   0.683 -20.608  1.00  0.00          EP  
+ATOM   1111 LPT2 PRO M   3       5.062   0.538 -20.360  1.00  0.00          EP  
+ATOM   1112 LPT3 PRO M   3       3.772   2.641 -20.515  1.00  0.00          EP  
+ATOM   1113 LPT4 PRO M   3       4.147   3.106 -20.238  1.00  0.00          EP  
+TER    1114      PRO M   3
+ATOM   1115  N   GLN N   1       4.248   1.190   0.404  1.00  0.00           N  
+ATOM   1116 DN   GLN N   1       4.248   1.190   0.404  1.00  0.00          EP  
+ATOM   1117  H   GLN N   1       5.046   1.180   1.103  1.00  0.00           H  
+ATOM   1118  H2  GLN N   1       4.121   2.180   0.078  1.00  0.00           H  
+ATOM   1119  H3  GLN N   1       4.498   0.560  -0.393  1.00  0.00           H  
+ATOM   1120  CA  GLN N   1       3.015   0.676   1.096  1.00  0.00           C  
+ATOM   1121 DCA  GLN N   1       3.015   0.676   1.096  1.00  0.00          EP  
+ATOM   1122  HA  GLN N   1       2.243   0.574   0.346  1.00  0.00           H  
+ATOM   1123  C   GLN N   1       2.471   1.670   2.108  1.00  0.00           C  
+ATOM   1124 DC   GLN N   1       2.471   1.670   2.108  1.00  0.00          EP  
+ATOM   1125  O   GLN N   1       1.266   1.834   2.267  1.00  0.00           O  
+ATOM   1126 DO   GLN N   1       1.266   1.834   2.267  1.00  0.00          EP  
+ATOM   1127 LPOA GLN N   1       1.205   1.629   2.057  1.00  0.00          EP  
+ATOM   1128 LPOB GLN N   1       1.317   2.040   2.478  1.00  0.00          EP  
+ATOM   1129  CB  GLN N   1       3.273  -0.717   1.762  1.00  0.00           C  
+ATOM   1130 DCB  GLN N   1       3.273  -0.717   1.762  1.00  0.00          EP  
+ATOM   1131  HB3 GLN N   1       2.427  -0.926   2.460  1.00  0.00           H  
+ATOM   1132  HB2 GLN N   1       4.192  -0.688   2.387  1.00  0.00           H  
+ATOM   1133  CG  GLN N   1       3.327  -1.939   0.801  1.00  0.00           C  
+ATOM   1134 DCG  GLN N   1       3.327  -1.939   0.801  1.00  0.00          EP  
+ATOM   1135  HG3 GLN N   1       2.387  -1.989   0.211  1.00  0.00           H  
+ATOM   1136  HG2 GLN N   1       3.402  -2.874   1.396  1.00  0.00           H  
+ATOM   1137  CD  GLN N   1       4.488  -1.862  -0.196  1.00  0.00           C  
+ATOM   1138 DCD  GLN N   1       4.488  -1.862  -0.196  1.00  0.00          EP  
+ATOM   1139  OE1 GLN N   1       4.468  -1.039  -1.114  1.00  0.00           O  
+ATOM   1140 DOE1 GLN N   1       4.468  -1.039  -1.114  1.00  0.00          EP  
+ATOM   1141  NE2 GLN N   1       5.537  -2.689  -0.005  1.00  0.00           N  
+ATOM   1142 DNE2 GLN N   1       5.537  -2.689  -0.005  1.00  0.00          EP  
+ATOM   1143 HE21 GLN N   1       5.572  -3.274   0.799  1.00  0.00           H  
+ATOM   1144 HE22 GLN N   1       6.296  -2.623  -0.647  1.00  0.00           H  
+ATOM   1145 LPEA GLN N   1       4.202  -0.936  -1.023  1.00  0.00          EP  
+ATOM   1146 LPEB GLN N   1       4.734  -1.136  -1.214  1.00  0.00          EP  
+ATOM   1147  N   GLN N   2       3.392   2.405   2.746  1.00  0.00           N  
+ATOM   1148 DN   GLN N   2       3.392   2.405   2.746  1.00  0.00          EP  
+ATOM   1149  H   GLN N   2       4.354   2.093   2.710  1.00  0.00           H  
+ATOM   1150  CA  GLN N   2       3.190   3.569   3.575  1.00  0.00           C  
+ATOM   1151 DCA  GLN N   2       3.190   3.569   3.575  1.00  0.00          EP  
+ATOM   1152  HA  GLN N   2       2.374   3.395   4.264  1.00  0.00           H  
+ATOM   1153  C   GLN N   2       4.493   3.598   4.346  1.00  0.00           C  
+ATOM   1154 DC   GLN N   2       4.493   3.598   4.346  1.00  0.00          EP  
+ATOM   1155  O   GLN N   2       4.540   3.570   5.572  1.00  0.00           O  
+ATOM   1156 DO   GLN N   2       4.540   3.570   5.572  1.00  0.00          EP  
+ATOM   1157 LPOA GLN N   2       4.241   3.558   5.588  1.00  0.00          EP  
+ATOM   1158 LPOB GLN N   2       4.840   3.581   5.566  1.00  0.00          EP  
+ATOM   1159  CB  GLN N   2       3.033   4.901   2.765  1.00  0.00           C  
+ATOM   1160 DCB  GLN N   2       3.033   4.901   2.765  1.00  0.00          EP  
+ATOM   1161  HB3 GLN N   2       3.965   5.142   2.207  1.00  0.00           H  
+ATOM   1162  HB2 GLN N   2       2.886   5.710   3.518  1.00  0.00           H  
+ATOM   1163  CG  GLN N   2       1.846   4.983   1.761  1.00  0.00           C  
+ATOM   1164 DCG  GLN N   2       1.846   4.983   1.761  1.00  0.00          EP  
+ATOM   1165  HG3 GLN N   2       1.613   6.058   1.598  1.00  0.00           H  
+ATOM   1166  HG2 GLN N   2       0.954   4.499   2.211  1.00  0.00           H  
+ATOM   1167  CD  GLN N   2       2.102   4.365   0.376  1.00  0.00           C  
+ATOM   1168 DCD  GLN N   2       2.102   4.365   0.376  1.00  0.00          EP  
+ATOM   1169  OE1 GLN N   2       3.130   3.763   0.059  1.00  0.00           O  
+ATOM   1170 DOE1 GLN N   2       3.130   3.763   0.059  1.00  0.00          EP  
+ATOM   1171  NE2 GLN N   2       1.093   4.511  -0.516  1.00  0.00           N  
+ATOM   1172 DNE2 GLN N   2       1.093   4.511  -0.516  1.00  0.00          EP  
+ATOM   1173 HE21 GLN N   2       1.237   4.152  -1.433  1.00  0.00           H  
+ATOM   1174 HE22 GLN N   2       0.250   4.965  -0.243  1.00  0.00           H  
+ATOM   1175 LPEA GLN N   2       3.246   3.806   0.332  1.00  0.00          EP  
+ATOM   1176 LPEB GLN N   2       3.023   3.715  -0.217  1.00  0.00          EP  
+ATOM   1177  N   GLN N   3       5.583   3.543   3.558  1.00  0.00           N  
+ATOM   1178 DN   GLN N   3       5.583   3.543   3.558  1.00  0.00          EP  
+ATOM   1179  H   GLN N   3       5.493   3.708   2.582  1.00  0.00           H  
+ATOM   1180  CA  GLN N   3       6.814   2.867   3.882  1.00  0.00           C  
+ATOM   1181 DCA  GLN N   3       6.814   2.867   3.882  1.00  0.00          EP  
+ATOM   1182  HA  GLN N   3       6.894   2.734   4.953  1.00  0.00           H  
+ATOM   1183  C   GLN N   3       6.797   1.447   3.248  1.00  0.00           C  
+ATOM   1184 DC   GLN N   3       6.797   1.447   3.248  1.00  0.00          EP  
+ATOM   1185  CB  GLN N   3       8.023   3.691   3.355  1.00  0.00           C  
+ATOM   1186 DCB  GLN N   3       8.023   3.691   3.355  1.00  0.00          EP  
+ATOM   1187  HB3 GLN N   3       8.125   4.588   4.004  1.00  0.00           H  
+ATOM   1188  HB2 GLN N   3       8.940   3.077   3.501  1.00  0.00           H  
+ATOM   1189  CG  GLN N   3       7.961   4.176   1.875  1.00  0.00           C  
+ATOM   1190 DCG  GLN N   3       7.961   4.176   1.875  1.00  0.00          EP  
+ATOM   1191  HG3 GLN N   3       7.229   5.009   1.805  1.00  0.00           H  
+ATOM   1192  HG2 GLN N   3       8.950   4.577   1.572  1.00  0.00           H  
+ATOM   1193  CD  GLN N   3       7.519   3.131   0.843  1.00  0.00           C  
+ATOM   1194 DCD  GLN N   3       7.519   3.131   0.843  1.00  0.00          EP  
+ATOM   1195  OE1 GLN N   3       6.438   3.219   0.254  1.00  0.00           O  
+ATOM   1196 DOE1 GLN N   3       6.438   3.219   0.254  1.00  0.00          EP  
+ATOM   1197  NE2 GLN N   3       8.365   2.102   0.622  1.00  0.00           N  
+ATOM   1198 DNE2 GLN N   3       8.365   2.102   0.622  1.00  0.00          EP  
+ATOM   1199 HE21 GLN N   3       8.058   1.401  -0.009  1.00  0.00           H  
+ATOM   1200 HE22 GLN N   3       8.993   1.864   1.360  1.00  0.00           H  
+ATOM   1201 LPEA GLN N   3       6.373   3.472   0.400  1.00  0.00          EP  
+ATOM   1202 LPEB GLN N   3       6.494   2.966   0.102  1.00  0.00          EP  
+ATOM   1203  O   GLN N   3       7.789   0.699   3.427  1.00  0.00           O  
+ATOM   1204 DOT1 GLN N   3       7.789   0.699   3.427  1.00  0.00          EP  
+ATOM   1205  OXT GLN N   3       5.816   1.118   2.520  1.00  0.00           O  
+ATOM   1206 DOT2 GLN N   3       5.816   1.118   2.520  1.00  0.00          EP  
+ATOM   1207 LPT1 GLN N   3       7.748   0.400   3.249  1.00  0.00          EP  
+ATOM   1208 LPT2 GLN N   3       8.020   0.855   3.639  1.00  0.00          EP  
+ATOM   1209 LPT3 GLN N   3       5.869   0.799   2.385  1.00  0.00          EP  
+ATOM   1210 LPT4 GLN N   3       5.578   1.374   2.516  1.00  0.00          EP  
+TER    1211      GLN N   3
+ATOM   1212  N   ARG O   1      -1.021  -5.331  19.434  1.00  0.00           N  
+ATOM   1213 DN   ARG O   1      -1.021  -5.331  19.434  1.00  0.00          EP  
+ATOM   1214  H   ARG O   1      -1.219  -4.717  20.252  1.00  0.00           H  
+ATOM   1215  H2  ARG O   1      -1.949  -5.658  19.064  1.00  0.00           H  
+ATOM   1216  H3  ARG O   1      -0.468  -6.165  19.773  1.00  0.00           H  
+ATOM   1217  CA  ARG O   1      -0.152  -4.598  18.467  1.00  0.00           C  
+ATOM   1218 DCA  ARG O   1      -0.152  -4.598  18.467  1.00  0.00          EP  
+ATOM   1219  HA  ARG O   1       0.708  -5.222  18.273  1.00  0.00           H  
+ATOM   1220  C   ARG O   1       0.385  -3.372  19.174  1.00  0.00           C  
+ATOM   1221 DC   ARG O   1       0.385  -3.372  19.174  1.00  0.00          EP  
+ATOM   1222  O   ARG O   1       0.045  -3.138  20.332  1.00  0.00           O  
+ATOM   1223 DO   ARG O   1       0.045  -3.138  20.332  1.00  0.00          EP  
+ATOM   1224 LPOA ARG O   1      -0.126  -3.384  20.337  1.00  0.00          EP  
+ATOM   1225 LPOB ARG O   1       0.214  -2.890  20.337  1.00  0.00          EP  
+ATOM   1226  CB  ARG O   1      -0.884  -4.283  17.120  1.00  0.00           C  
+ATOM   1227 DCB  ARG O   1      -0.884  -4.283  17.120  1.00  0.00          EP  
+ATOM   1228  HB3 ARG O   1      -1.978  -4.391  17.252  1.00  0.00           H  
+ATOM   1229  HB2 ARG O   1      -0.763  -3.212  16.842  1.00  0.00           H  
+ATOM   1230  CG  ARG O   1      -0.447  -5.105  15.871  1.00  0.00           C  
+ATOM   1231 DCG  ARG O   1      -0.447  -5.105  15.871  1.00  0.00          EP  
+ATOM   1232  HG3 ARG O   1       0.482  -4.651  15.457  1.00  0.00           H  
+ATOM   1233  HG2 ARG O   1      -1.236  -4.979  15.093  1.00  0.00           H  
+ATOM   1234  CD  ARG O   1      -0.172  -6.617  16.021  1.00  0.00           C  
+ATOM   1235 DCD  ARG O   1      -0.172  -6.617  16.021  1.00  0.00          EP  
+ATOM   1236  HD3 ARG O   1       0.789  -6.759  16.568  1.00  0.00           H  
+ATOM   1237  HD2 ARG O   1      -0.089  -7.096  15.017  1.00  0.00           H  
+ATOM   1238  NE  ARG O   1      -1.303  -7.258  16.760  1.00  0.00           N  
+ATOM   1239 DNE  ARG O   1      -1.303  -7.258  16.760  1.00  0.00          EP  
+ATOM   1240  HE  ARG O   1      -2.201  -6.780  16.848  1.00  0.00           H  
+ATOM   1241  CZ  ARG O   1      -1.152  -8.223  17.661  1.00  0.00           C  
+ATOM   1242 DCZ  ARG O   1      -1.152  -8.223  17.661  1.00  0.00          EP  
+ATOM   1243  NH1 ARG O   1      -0.056  -8.940  17.738  1.00  0.00           N  
+ATOM   1244 DNH1 ARG O   1      -0.056  -8.940  17.738  1.00  0.00          EP  
+ATOM   1245 HH11 ARG O   1       0.288  -9.113  18.679  1.00  0.00           H  
+ATOM   1246 HH12 ARG O   1       0.638  -8.757  17.068  1.00  0.00           H  
+ATOM   1247  NH2 ARG O   1      -2.079  -8.366  18.581  1.00  0.00           N  
+ATOM   1248 DNH2 ARG O   1      -2.079  -8.366  18.581  1.00  0.00          EP  
+ATOM   1249 HH21 ARG O   1      -2.831  -7.683  18.617  1.00  0.00           H  
+ATOM   1250 HH22 ARG O   1      -1.847  -8.823  19.443  1.00  0.00           H  
+ATOM   1251  N   ARG O   2       1.243  -2.559  18.528  1.00  0.00           N  
+ATOM   1252 DN   ARG O   2       1.243  -2.559  18.528  1.00  0.00          EP  
+ATOM   1253  H   ARG O   2       1.533  -2.736  17.594  1.00  0.00           H  
+ATOM   1254  CA  ARG O   2       1.857  -1.432  19.204  1.00  0.00           C  
+ATOM   1255 DCA  ARG O   2       1.857  -1.432  19.204  1.00  0.00          EP  
+ATOM   1256  HA  ARG O   2       1.679  -1.505  20.268  1.00  0.00           H  
+ATOM   1257  C   ARG O   2       3.369  -1.514  19.089  1.00  0.00           C  
+ATOM   1258 DC   ARG O   2       3.369  -1.514  19.089  1.00  0.00          EP  
+ATOM   1259  O   ARG O   2       3.997  -2.299  19.794  1.00  0.00           O  
+ATOM   1260 DO   ARG O   2       3.997  -2.299  19.794  1.00  0.00          EP  
+ATOM   1261 LPOA ARG O   2       3.744  -2.395  19.922  1.00  0.00          EP  
+ATOM   1262 LPOB ARG O   2       4.256  -2.210  19.671  1.00  0.00          EP  
+ATOM   1263  CB  ARG O   2       1.217  -0.103  18.719  1.00  0.00           C  
+ATOM   1264 DCB  ARG O   2       1.217  -0.103  18.719  1.00  0.00          EP  
+ATOM   1265  HB3 ARG O   2       0.121  -0.212  18.909  1.00  0.00           H  
+ATOM   1266  HB2 ARG O   2       1.332  -0.010  17.617  1.00  0.00           H  
+ATOM   1267  CG  ARG O   2       1.667   1.218  19.395  1.00  0.00           C  
+ATOM   1268 DCG  ARG O   2       1.667   1.218  19.395  1.00  0.00          EP  
+ATOM   1269  HG3 ARG O   2       2.627   1.572  18.959  1.00  0.00           H  
+ATOM   1270  HG2 ARG O   2       0.908   1.984  19.111  1.00  0.00           H  
+ATOM   1271  CD  ARG O   2       1.744   1.212  20.935  1.00  0.00           C  
+ATOM   1272 DCD  ARG O   2       1.744   1.212  20.935  1.00  0.00          EP  
+ATOM   1273  HD3 ARG O   2       1.581   2.244  21.323  1.00  0.00           H  
+ATOM   1274  HD2 ARG O   2       0.970   0.537  21.362  1.00  0.00           H  
+ATOM   1275  NE  ARG O   2       3.134   0.805  21.317  1.00  0.00           N  
+ATOM   1276 DNE  ARG O   2       3.134   0.805  21.317  1.00  0.00          EP  
+ATOM   1277  HE  ARG O   2       3.903   1.140  20.730  1.00  0.00           H  
+ATOM   1278  CZ  ARG O   2       3.492  -0.098  22.218  1.00  0.00           C  
+ATOM   1279 DCZ  ARG O   2       3.492  -0.098  22.218  1.00  0.00          EP  
+ATOM   1280  NH1 ARG O   2       4.761  -0.442  22.295  1.00  0.00           N  
+ATOM   1281 DNH1 ARG O   2       4.761  -0.442  22.295  1.00  0.00          EP  
+ATOM   1282 HH11 ARG O   2       5.001  -1.297  22.723  1.00  0.00           H  
+ATOM   1283 HH12 ARG O   2       5.379  -0.108  21.558  1.00  0.00           H  
+ATOM   1284  NH2 ARG O   2       2.635  -0.696  23.015  1.00  0.00           N  
+ATOM   1285 DNH2 ARG O   2       2.635  -0.696  23.015  1.00  0.00          EP  
+ATOM   1286 HH21 ARG O   2       2.976  -1.342  23.682  1.00  0.00           H  
+ATOM   1287 HH22 ARG O   2       1.684  -0.431  22.960  1.00  0.00           H  
+ATOM   1288  N   ARG O   3       3.996  -0.703  18.219  1.00  0.00           N  
+ATOM   1289 DN   ARG O   3       3.996  -0.703  18.219  1.00  0.00          EP  
+ATOM   1290  H   ARG O   3       3.488  -0.067  17.653  1.00  0.00           H  
+ATOM   1291  CA  ARG O   3       5.427  -0.482  18.273  1.00  0.00           C  
+ATOM   1292 DCA  ARG O   3       5.427  -0.482  18.273  1.00  0.00          EP  
+ATOM   1293  HA  ARG O   3       5.930  -1.424  18.453  1.00  0.00           H  
+ATOM   1294  C   ARG O   3       5.758   0.457  19.454  1.00  0.00           C  
+ATOM   1295 DC   ARG O   3       5.758   0.457  19.454  1.00  0.00          EP  
+ATOM   1296  CB  ARG O   3       5.957   0.125  16.947  1.00  0.00           C  
+ATOM   1297 DCB  ARG O   3       5.957   0.125  16.947  1.00  0.00          EP  
+ATOM   1298  HB3 ARG O   3       5.776  -0.634  16.152  1.00  0.00           H  
+ATOM   1299  HB2 ARG O   3       5.369   1.032  16.688  1.00  0.00           H  
+ATOM   1300  CG  ARG O   3       7.465   0.470  16.969  1.00  0.00           C  
+ATOM   1301 DCG  ARG O   3       7.465   0.470  16.969  1.00  0.00          EP  
+ATOM   1302  HG3 ARG O   3       7.974  -0.277  17.619  1.00  0.00           H  
+ATOM   1303  HG2 ARG O   3       7.877   0.350  15.941  1.00  0.00           H  
+ATOM   1304  CD  ARG O   3       7.772   1.904  17.436  1.00  0.00           C  
+ATOM   1305 DCD  ARG O   3       7.772   1.904  17.436  1.00  0.00          EP  
+ATOM   1306  HD3 ARG O   3       7.197   2.214  18.334  1.00  0.00           H  
+ATOM   1307  HD2 ARG O   3       7.513   2.624  16.626  1.00  0.00           H  
+ATOM   1308  NE  ARG O   3       9.242   1.996  17.715  1.00  0.00           N  
+ATOM   1309 DNE  ARG O   3       9.242   1.996  17.715  1.00  0.00          EP  
+ATOM   1310  HE  ARG O   3       9.848   2.309  16.996  1.00  0.00           H  
+ATOM   1311  CZ  ARG O   3       9.787   1.720  18.895  1.00  0.00           C  
+ATOM   1312 DCZ  ARG O   3       9.787   1.720  18.895  1.00  0.00          EP  
+ATOM   1313  NH1 ARG O   3       9.116   1.269  19.931  1.00  0.00           N  
+ATOM   1314 DNH1 ARG O   3       9.116   1.269  19.931  1.00  0.00          EP  
+ATOM   1315 HH11 ARG O   3       9.567   1.035  20.775  1.00  0.00           H  
+ATOM   1316 HH12 ARG O   3       8.136   1.005  19.847  1.00  0.00           H  
+ATOM   1317  NH2 ARG O   3      11.087   1.900  19.046  1.00  0.00           N  
+ATOM   1318 DNH2 ARG O   3      11.087   1.900  19.046  1.00  0.00          EP  
+ATOM   1319 HH21 ARG O   3      11.493   1.707  19.928  1.00  0.00           H  
+ATOM   1320 HH22 ARG O   3      11.621   2.250  18.290  1.00  0.00           H  
+ATOM   1321  O   ARG O   3       6.639   0.114  20.284  1.00  0.00           O  
+ATOM   1322 DOT1 ARG O   3       6.639   0.114  20.284  1.00  0.00          EP  
+ATOM   1323  OXT ARG O   3       5.127   1.537  19.572  1.00  0.00           O  
+ATOM   1324 DOT2 ARG O   3       5.127   1.537  19.572  1.00  0.00          EP  
+ATOM   1325 LPT1 ARG O   3       6.671   0.358  20.532  1.00  0.00          EP  
+ATOM   1326 LPT2 ARG O   3       6.775  -0.196  20.193  1.00  0.00          EP  
+ATOM   1327 LPT3 ARG O   3       5.236   1.708  19.857  1.00  0.00          EP  
+ATOM   1328 LPT4 ARG O   3       4.898   1.571  19.309  1.00  0.00          EP  
+TER    1329      ARG O   3
+ATOM   1330  N   SER P   1       1.924  19.223 -18.966  1.00  0.00           N  
+ATOM   1331 DN   SER P   1       1.924  19.223 -18.966  1.00  0.00          EP  
+ATOM   1332  H   SER P   1       2.836  18.984 -19.431  1.00  0.00           H  
+ATOM   1333  H2  SER P   1       1.225  18.474 -19.109  1.00  0.00           H  
+ATOM   1334  H3  SER P   1       1.585  20.134 -19.369  1.00  0.00           H  
+ATOM   1335  CA  SER P   1       2.309  19.397 -17.515  1.00  0.00           C  
+ATOM   1336 DCA  SER P   1       2.309  19.397 -17.515  1.00  0.00          EP  
+ATOM   1337  HA  SER P   1       1.914  18.542 -16.984  1.00  0.00           H  
+ATOM   1338  C   SER P   1       1.664  20.599 -16.860  1.00  0.00           C  
+ATOM   1339 DC   SER P   1       1.664  20.599 -16.860  1.00  0.00          EP  
+ATOM   1340  O   SER P   1       0.897  20.434 -15.924  1.00  0.00           O  
+ATOM   1341 DO   SER P   1       0.897  20.434 -15.924  1.00  0.00          EP  
+ATOM   1342 LPOA SER P   1       0.934  20.136 -15.939  1.00  0.00          EP  
+ATOM   1343 LPOB SER P   1       0.853  20.730 -15.901  1.00  0.00          EP  
+ATOM   1344  CB  SER P   1       3.867  19.379 -17.309  1.00  0.00           C  
+ATOM   1345 DCB  SER P   1       3.867  19.379 -17.309  1.00  0.00          EP  
+ATOM   1346  HB3 SER P   1       4.213  20.236 -16.687  1.00  0.00           H  
+ATOM   1347  HB2 SER P   1       4.148  18.459 -16.748  1.00  0.00           H  
+ATOM   1348  OG  SER P   1       4.583  19.376 -18.550  1.00  0.00           O  
+ATOM   1349 DOG  SER P   1       4.583  19.376 -18.550  1.00  0.00          EP  
+ATOM   1350  HG  SER P   1       5.460  19.817 -18.360  1.00  0.00           H  
+ATOM   1351 LPGA SER P   1       4.771  19.082 -18.585  1.00  0.00          EP  
+ATOM   1352 LPGB SER P   1       4.511  19.663 -18.736  1.00  0.00          EP  
+ATOM   1353  N   SER P   2       1.891  21.846 -17.314  1.00  0.00           N  
+ATOM   1354 DN   SER P   2       1.891  21.846 -17.314  1.00  0.00          EP  
+ATOM   1355  H   SER P   2       1.490  22.589 -16.779  1.00  0.00           H  
+ATOM   1356  CA  SER P   2       2.701  22.263 -18.453  1.00  0.00           C  
+ATOM   1357 DCA  SER P   2       2.701  22.263 -18.453  1.00  0.00          EP  
+ATOM   1358  HA  SER P   2       3.284  21.437 -18.816  1.00  0.00           H  
+ATOM   1359  C   SER P   2       3.725  23.268 -18.010  1.00  0.00           C  
+ATOM   1360 DC   SER P   2       3.725  23.268 -18.010  1.00  0.00          EP  
+ATOM   1361  O   SER P   2       3.432  24.171 -17.233  1.00  0.00           O  
+ATOM   1362 DO   SER P   2       3.432  24.171 -17.233  1.00  0.00          EP  
+ATOM   1363 LPOA SER P   2       3.149  24.073 -17.219  1.00  0.00          EP  
+ATOM   1364 LPOB SER P   2       3.713  24.276 -17.241  1.00  0.00          EP  
+ATOM   1365  CB  SER P   2       1.873  22.771 -19.650  1.00  0.00           C  
+ATOM   1366 DCB  SER P   2       1.873  22.771 -19.650  1.00  0.00          EP  
+ATOM   1367  HB3 SER P   2       2.541  23.193 -20.437  1.00  0.00           H  
+ATOM   1368  HB2 SER P   2       1.179  23.575 -19.307  1.00  0.00           H  
+ATOM   1369  OG  SER P   2       1.133  21.675 -20.202  1.00  0.00           O  
+ATOM   1370 DOG  SER P   2       1.133  21.675 -20.202  1.00  0.00          EP  
+ATOM   1371  HG  SER P   2       0.560  22.059 -20.884  1.00  0.00           H  
+ATOM   1372 LPGA SER P   2       1.306  21.530 -20.470  1.00  0.00          EP  
+ATOM   1373 LPGB SER P   2       0.837  21.622 -20.024  1.00  0.00          EP  
+ATOM   1374  N   SER P   3       4.971  23.039 -18.444  1.00  0.00           N  
+ATOM   1375 DN   SER P   3       4.971  23.039 -18.444  1.00  0.00          EP  
+ATOM   1376  H   SER P   3       5.184  22.392 -19.168  1.00  0.00           H  
+ATOM   1377  CA  SER P   3       6.120  23.188 -17.580  1.00  0.00           C  
+ATOM   1378 DCA  SER P   3       6.120  23.188 -17.580  1.00  0.00          EP  
+ATOM   1379  HA  SER P   3       5.871  23.739 -16.683  1.00  0.00           H  
+ATOM   1380  C   SER P   3       6.442  21.733 -17.191  1.00  0.00           C  
+ATOM   1381 DC   SER P   3       6.442  21.733 -17.191  1.00  0.00          EP  
+ATOM   1382  CB  SER P   3       7.360  23.800 -18.276  1.00  0.00           C  
+ATOM   1383 DCB  SER P   3       7.360  23.800 -18.276  1.00  0.00          EP  
+ATOM   1384  HB3 SER P   3       7.656  23.163 -19.140  1.00  0.00           H  
+ATOM   1385  HB2 SER P   3       8.214  23.828 -17.562  1.00  0.00           H  
+ATOM   1386  OG  SER P   3       7.081  25.117 -18.754  1.00  0.00           O  
+ATOM   1387 DOG  SER P   3       7.081  25.117 -18.754  1.00  0.00          EP  
+ATOM   1388  HG  SER P   3       6.747  25.614 -18.001  1.00  0.00           H  
+ATOM   1389 LPGA SER P   3       7.363  25.322 -18.727  1.00  0.00          EP  
+ATOM   1390 LPGB SER P   3       6.754  25.139 -18.876  1.00  0.00          EP  
+ATOM   1391  O   SER P   3       6.638  20.907 -18.126  1.00  0.00           O  
+ATOM   1392 DOT1 SER P   3       6.638  20.907 -18.126  1.00  0.00          EP  
+ATOM   1393  OXT SER P   3       6.387  21.403 -15.982  1.00  0.00           O  
+ATOM   1394 DOT2 SER P   3       6.387  21.403 -15.982  1.00  0.00          EP  
+ATOM   1395 LPT1 SER P   3       6.673  20.584 -17.996  1.00  0.00          EP  
+ATOM   1396 LPT2 SER P   3       6.641  21.073 -18.434  1.00  0.00          EP  
+ATOM   1397 LPT3 SER P   3       6.433  21.057 -15.950  1.00  0.00          EP  
+ATOM   1398 LPT4 SER P   3       6.330  21.685 -15.784  1.00  0.00          EP  
+TER    1399      SER P   3
+ATOM   1400  N   THR Q   1       3.426  21.129  -2.979  1.00  0.00           N  
+ATOM   1401 DN   THR Q   1       3.426  21.129  -2.979  1.00  0.00          EP  
+ATOM   1402  H   THR Q   1       2.967  20.194  -2.938  1.00  0.00           H  
+ATOM   1403  H2  THR Q   1       2.809  21.782  -2.425  1.00  0.00           H  
+ATOM   1404  H3  THR Q   1       3.524  21.457  -3.956  1.00  0.00           H  
+ATOM   1405  CA  THR Q   1       4.748  21.034  -2.257  1.00  0.00           C  
+ATOM   1406 DCA  THR Q   1       4.748  21.034  -2.257  1.00  0.00          EP  
+ATOM   1407  HA  THR Q   1       5.217  22.008  -2.273  1.00  0.00           H  
+ATOM   1408  C   THR Q   1       4.343  20.706  -0.859  1.00  0.00           C  
+ATOM   1409 DC   THR Q   1       4.343  20.706  -0.859  1.00  0.00          EP  
+ATOM   1410  O   THR Q   1       3.604  19.745  -0.688  1.00  0.00           O  
+ATOM   1411 DO   THR Q   1       3.604  19.745  -0.688  1.00  0.00          EP  
+ATOM   1412 LPOA THR Q   1       3.597  19.691  -0.983  1.00  0.00          EP  
+ATOM   1413 LPOB THR Q   1       3.605  19.791  -0.392  1.00  0.00          EP  
+ATOM   1414  CB  THR Q   1       5.697  19.966  -2.802  1.00  0.00           C  
+ATOM   1415 DCB  THR Q   1       5.697  19.966  -2.802  1.00  0.00          EP  
+ATOM   1416  HB  THR Q   1       5.372  18.934  -2.520  1.00  0.00           H  
+ATOM   1417  OG1 THR Q   1       6.999  20.218  -2.297  1.00  0.00           O  
+ATOM   1418 DOG1 THR Q   1       6.999  20.218  -2.297  1.00  0.00          EP  
+ATOM   1419  HG1 THR Q   1       7.548  19.450  -2.503  1.00  0.00           H  
+ATOM   1420 LPGA THR Q   1       7.196  20.382  -2.536  1.00  0.00          EP  
+ATOM   1421 LPGB THR Q   1       7.028  20.109  -1.966  1.00  0.00          EP  
+ATOM   1422  CG2 THR Q   1       5.808  20.056  -4.333  1.00  0.00           C  
+ATOM   1423 DCG2 THR Q   1       5.808  20.056  -4.333  1.00  0.00          EP  
+ATOM   1424 HG21 THR Q   1       6.126  21.073  -4.649  1.00  0.00           H  
+ATOM   1425 HG22 THR Q   1       4.854  19.797  -4.835  1.00  0.00           H  
+ATOM   1426 HG23 THR Q   1       6.574  19.339  -4.702  1.00  0.00           H  
+ATOM   1427  N   THR Q   2       4.660  21.600   0.095  1.00  0.00           N  
+ATOM   1428 DN   THR Q   2       4.660  21.600   0.095  1.00  0.00          EP  
+ATOM   1429  H   THR Q   2       5.565  22.017   0.150  1.00  0.00           H  
+ATOM   1430  CA  THR Q   2       3.659  22.256   0.944  1.00  0.00           C  
+ATOM   1431 DCA  THR Q   2       3.659  22.256   0.944  1.00  0.00          EP  
+ATOM   1432  HA  THR Q   2       4.214  22.961   1.537  1.00  0.00           H  
+ATOM   1433  C   THR Q   2       2.903  21.369   1.921  1.00  0.00           C  
+ATOM   1434 DC   THR Q   2       2.903  21.369   1.921  1.00  0.00          EP  
+ATOM   1435  O   THR Q   2       1.967  20.681   1.518  1.00  0.00           O  
+ATOM   1436 DO   THR Q   2       1.967  20.681   1.518  1.00  0.00          EP  
+ATOM   1437 LPOA THR Q   2       2.005  20.784   1.238  1.00  0.00          EP  
+ATOM   1438 LPOB THR Q   2       1.921  20.572   1.794  1.00  0.00          EP  
+ATOM   1439  CB  THR Q   2       2.627  23.107   0.181  1.00  0.00           C  
+ATOM   1440 DCB  THR Q   2       2.627  23.107   0.181  1.00  0.00          EP  
+ATOM   1441  HB  THR Q   2       1.880  23.543   0.890  1.00  0.00           H  
+ATOM   1442  OG1 THR Q   2       1.938  22.354  -0.819  1.00  0.00           O  
+ATOM   1443 DOG1 THR Q   2       1.938  22.354  -0.819  1.00  0.00          EP  
+ATOM   1444  HG1 THR Q   2       1.510  21.656  -0.284  1.00  0.00           H  
+ATOM   1445 LPGA THR Q   2       1.617  22.482  -0.873  1.00  0.00          EP  
+ATOM   1446 LPGB THR Q   2       2.143  22.101  -0.949  1.00  0.00          EP  
+ATOM   1447  CG2 THR Q   2       3.339  24.275  -0.519  1.00  0.00           C  
+ATOM   1448 DCG2 THR Q   2       3.339  24.275  -0.519  1.00  0.00          EP  
+ATOM   1449 HG21 THR Q   2       4.082  23.920  -1.259  1.00  0.00           H  
+ATOM   1450 HG22 THR Q   2       3.862  24.908   0.231  1.00  0.00           H  
+ATOM   1451 HG23 THR Q   2       2.594  24.912  -1.044  1.00  0.00           H  
+ATOM   1452  N   THR Q   3       3.210  21.401   3.224  1.00  0.00           N  
+ATOM   1453 DN   THR Q   3       3.210  21.401   3.224  1.00  0.00          EP  
+ATOM   1454  H   THR Q   3       2.676  20.874   3.889  1.00  0.00           H  
+ATOM   1455  CA  THR Q   3       4.151  22.264   3.924  1.00  0.00           C  
+ATOM   1456 DCA  THR Q   3       4.151  22.264   3.924  1.00  0.00          EP  
+ATOM   1457  HA  THR Q   3       4.066  23.274   3.558  1.00  0.00           H  
+ATOM   1458  C   THR Q   3       3.675  22.319   5.386  1.00  0.00           C  
+ATOM   1459 DC   THR Q   3       3.675  22.319   5.386  1.00  0.00          EP  
+ATOM   1460  CB  THR Q   3       5.621  21.825   3.942  1.00  0.00           C  
+ATOM   1461 DCB  THR Q   3       5.621  21.825   3.942  1.00  0.00          EP  
+ATOM   1462  HB  THR Q   3       6.175  22.442   4.691  1.00  0.00           H  
+ATOM   1463  OG1 THR Q   3       6.260  22.006   2.681  1.00  0.00           O  
+ATOM   1464 DOG1 THR Q   3       6.260  22.006   2.681  1.00  0.00          EP  
+ATOM   1465  HG1 THR Q   3       7.183  21.813   2.868  1.00  0.00           H  
+ATOM   1466 LPGA THR Q   3       6.260  21.708   2.497  1.00  0.00          EP  
+ATOM   1467 LPGB THR Q   3       6.363  22.338   2.639  1.00  0.00          EP  
+ATOM   1468  CG2 THR Q   3       5.752  20.340   4.314  1.00  0.00           C  
+ATOM   1469 DCG2 THR Q   3       5.752  20.340   4.314  1.00  0.00          EP  
+ATOM   1470 HG21 THR Q   3       5.261  20.150   5.294  1.00  0.00           H  
+ATOM   1471 HG22 THR Q   3       5.262  19.700   3.551  1.00  0.00           H  
+ATOM   1472 HG23 THR Q   3       6.817  20.045   4.397  1.00  0.00           H  
+ATOM   1473  O   THR Q   3       4.218  23.167   6.140  1.00  0.00           O  
+ATOM   1474 DOT1 THR Q   3       4.218  23.167   6.140  1.00  0.00          EP  
+ATOM   1475  OXT THR Q   3       2.775  21.516   5.757  1.00  0.00           O  
+ATOM   1476 DOT2 THR Q   3       2.775  21.516   5.757  1.00  0.00          EP  
+ATOM   1477 LPT1 THR Q   3       4.083  23.145   6.462  1.00  0.00          EP  
+ATOM   1478 LPT2 THR Q   3       4.457  23.350   5.961  1.00  0.00          EP  
+ATOM   1479 LPT3 THR Q   3       2.702  21.566   6.095  1.00  0.00          EP  
+ATOM   1480 LPT4 THR Q   3       2.677  21.314   5.488  1.00  0.00          EP  
+TER    1481      THR Q   3
+ATOM   1482  N   VAL R   1       4.688  19.445  20.996  1.00  0.00           N  
+ATOM   1483 DN   VAL R   1       4.688  19.445  20.996  1.00  0.00          EP  
+ATOM   1484  H   VAL R   1       5.366  18.973  20.361  1.00  0.00           H  
+ATOM   1485  H2  VAL R   1       5.319  19.741  21.802  1.00  0.00           H  
+ATOM   1486  H3  VAL R   1       3.934  18.820  21.316  1.00  0.00           H  
+ATOM   1487  CA  VAL R   1       4.206  20.691  20.333  1.00  0.00           C  
+ATOM   1488 DCA  VAL R   1       4.206  20.691  20.333  1.00  0.00          EP  
+ATOM   1489  HA  VAL R   1       5.079  21.286  20.161  1.00  0.00           H  
+ATOM   1490  C   VAL R   1       3.242  21.501  21.202  1.00  0.00           C  
+ATOM   1491 DC   VAL R   1       3.242  21.501  21.202  1.00  0.00          EP  
+ATOM   1492  O   VAL R   1       2.080  21.137  21.344  1.00  0.00           O  
+ATOM   1493 DO   VAL R   1       2.080  21.137  21.344  1.00  0.00          EP  
+ATOM   1494 LPOA VAL R   1       2.128  20.899  21.167  1.00  0.00          EP  
+ATOM   1495 LPOB VAL R   1       2.023  21.372  21.521  1.00  0.00          EP  
+ATOM   1496  CB  VAL R   1       3.672  20.384  18.921  1.00  0.00           C  
+ATOM   1497 DCB  VAL R   1       3.672  20.384  18.921  1.00  0.00          EP  
+ATOM   1498  HB  VAL R   1       4.538  20.035  18.305  1.00  0.00           H  
+ATOM   1499  CG1 VAL R   1       2.609  19.261  18.898  1.00  0.00           C  
+ATOM   1500 DCG1 VAL R   1       2.609  19.261  18.898  1.00  0.00          EP  
+ATOM   1501 HG11 VAL R   1       3.008  18.296  19.270  1.00  0.00           H  
+ATOM   1502 HG12 VAL R   1       2.269  19.099  17.851  1.00  0.00           H  
+ATOM   1503 HG13 VAL R   1       1.716  19.541  19.496  1.00  0.00           H  
+ATOM   1504  CG2 VAL R   1       3.139  21.668  18.248  1.00  0.00           C  
+ATOM   1505 DCG2 VAL R   1       3.139  21.668  18.248  1.00  0.00          EP  
+ATOM   1506 HG21 VAL R   1       2.889  21.465  17.184  1.00  0.00           H  
+ATOM   1507 HG22 VAL R   1       2.217  22.037  18.745  1.00  0.00           H  
+ATOM   1508 HG23 VAL R   1       3.903  22.476  18.271  1.00  0.00           H  
+ATOM   1509  N   VAL R   2       3.626  22.603  21.888  1.00  0.00           N  
+ATOM   1510 DN   VAL R   2       3.626  22.603  21.888  1.00  0.00          EP  
+ATOM   1511  H   VAL R   2       2.879  23.070  22.350  1.00  0.00           H  
+ATOM   1512  CA  VAL R   2       4.940  23.195  22.144  1.00  0.00           C  
+ATOM   1513 DCA  VAL R   2       4.940  23.195  22.144  1.00  0.00          EP  
+ATOM   1514  HA  VAL R   2       5.459  22.479  22.755  1.00  0.00           H  
+ATOM   1515  C   VAL R   2       5.809  23.481  20.911  1.00  0.00           C  
+ATOM   1516 DC   VAL R   2       5.809  23.481  20.911  1.00  0.00          EP  
+ATOM   1517  O   VAL R   2       5.340  24.014  19.910  1.00  0.00           O  
+ATOM   1518 DO   VAL R   2       5.340  24.014  19.910  1.00  0.00          EP  
+ATOM   1519 LPOA VAL R   2       5.070  24.030  20.039  1.00  0.00          EP  
+ATOM   1520 LPOB VAL R   2       5.607  24.002  19.772  1.00  0.00          EP  
+ATOM   1521  CB  VAL R   2       4.788  24.441  23.029  1.00  0.00           C  
+ATOM   1522 DCB  VAL R   2       4.788  24.441  23.029  1.00  0.00          EP  
+ATOM   1523  HB  VAL R   2       4.215  24.133  23.937  1.00  0.00           H  
+ATOM   1524  CG1 VAL R   2       3.980  25.549  22.320  1.00  0.00           C  
+ATOM   1525 DCG1 VAL R   2       3.980  25.549  22.320  1.00  0.00          EP  
+ATOM   1526 HG11 VAL R   2       2.984  25.188  21.994  1.00  0.00           H  
+ATOM   1527 HG12 VAL R   2       4.524  25.924  21.427  1.00  0.00           H  
+ATOM   1528 HG13 VAL R   2       3.829  26.408  23.008  1.00  0.00           H  
+ATOM   1529  CG2 VAL R   2       6.154  24.975  23.510  1.00  0.00           C  
+ATOM   1530 DCG2 VAL R   2       6.154  24.975  23.510  1.00  0.00          EP  
+ATOM   1531 HG21 VAL R   2       6.721  24.185  24.046  1.00  0.00           H  
+ATOM   1532 HG22 VAL R   2       6.003  25.825  24.209  1.00  0.00           H  
+ATOM   1533 HG23 VAL R   2       6.766  25.343  22.659  1.00  0.00           H  
+ATOM   1534  N   VAL R   3       7.103  23.104  20.891  1.00  0.00           N  
+ATOM   1535 DN   VAL R   3       7.103  23.104  20.891  1.00  0.00          EP  
+ATOM   1536  H   VAL R   3       7.629  23.332  20.080  1.00  0.00           H  
+ATOM   1537  CA  VAL R   3       7.782  22.214  21.823  1.00  0.00           C  
+ATOM   1538 DCA  VAL R   3       7.782  22.214  21.823  1.00  0.00          EP  
+ATOM   1539  HA  VAL R   3       7.567  22.549  22.826  1.00  0.00           H  
+ATOM   1540  C   VAL R   3       7.208  20.777  21.717  1.00  0.00           C  
+ATOM   1541 DC   VAL R   3       7.208  20.777  21.717  1.00  0.00          EP  
+ATOM   1542  CB  VAL R   3       9.306  22.251  21.687  1.00  0.00           C  
+ATOM   1543 DCB  VAL R   3       9.306  22.251  21.687  1.00  0.00          EP  
+ATOM   1544  HB  VAL R   3       9.742  21.463  22.346  1.00  0.00           H  
+ATOM   1545  CG1 VAL R   3       9.775  21.992  20.239  1.00  0.00           C  
+ATOM   1546 DCG1 VAL R   3       9.775  21.992  20.239  1.00  0.00          EP  
+ATOM   1547 HG11 VAL R   3      10.885  21.995  20.196  1.00  0.00           H  
+ATOM   1548 HG12 VAL R   3       9.403  22.772  19.545  1.00  0.00           H  
+ATOM   1549 HG13 VAL R   3       9.423  21.002  19.881  1.00  0.00           H  
+ATOM   1550  CG2 VAL R   3       9.810  23.623  22.182  1.00  0.00           C  
+ATOM   1551 DCG2 VAL R   3       9.810  23.623  22.182  1.00  0.00          EP  
+ATOM   1552 HG21 VAL R   3      10.919  23.659  22.138  1.00  0.00           H  
+ATOM   1553 HG22 VAL R   3       9.409  24.442  21.549  1.00  0.00           H  
+ATOM   1554 HG23 VAL R   3       9.495  23.799  23.232  1.00  0.00           H  
+ATOM   1555  O   VAL R   3       7.286  20.124  20.644  1.00  0.00           O  
+ATOM   1556 DOT1 VAL R   3       7.286  20.124  20.644  1.00  0.00          EP  
+ATOM   1557  OXT VAL R   3       6.516  20.351  22.686  1.00  0.00           O  
+ATOM   1558 DOT2 VAL R   3       6.516  20.351  22.686  1.00  0.00          EP  
+ATOM   1559 LPT1 VAL R   3       7.096  19.831  20.668  1.00  0.00          EP  
+ATOM   1560 LPT2 VAL R   3       7.491  20.293  20.416  1.00  0.00          EP  
+ATOM   1561 LPT3 VAL R   3       6.367  20.046  22.601  1.00  0.00          EP  
+ATOM   1562 LPT4 VAL R   3       6.534  20.575  22.954  1.00  0.00          EP  
+TER    1563      VAL R   3
+ATOM   1564  N   TRP S   1      23.377 -18.215 -17.866  1.00  0.00           N  
+ATOM   1565 DN   TRP S   1      23.377 -18.215 -17.866  1.00  0.00          EP  
+ATOM   1566  H   TRP S   1      24.061 -17.543 -17.416  1.00  0.00           H  
+ATOM   1567  H2  TRP S   1      22.441 -18.003 -17.486  1.00  0.00           H  
+ATOM   1568  H3  TRP S   1      23.721 -19.122 -17.485  1.00  0.00           H  
+ATOM   1569  CA  TRP S   1      23.442 -18.232 -19.357  1.00  0.00           C  
+ATOM   1570 DCA  TRP S   1      23.442 -18.232 -19.357  1.00  0.00          EP  
+ATOM   1571  HA  TRP S   1      22.577 -18.818 -19.639  1.00  0.00           H  
+ATOM   1572  C   TRP S   1      23.190 -16.948 -20.160  1.00  0.00           C  
+ATOM   1573 DC   TRP S   1      23.190 -16.948 -20.160  1.00  0.00          EP  
+ATOM   1574  O   TRP S   1      22.368 -16.991 -21.067  1.00  0.00           O  
+ATOM   1575 DO   TRP S   1      22.368 -16.991 -21.067  1.00  0.00          EP  
+ATOM   1576 LPOA TRP S   1      22.314 -17.281 -21.011  1.00  0.00          EP  
+ATOM   1577 LPOB TRP S   1      22.416 -16.702 -21.131  1.00  0.00          EP  
+ATOM   1578  CB  TRP S   1      24.669 -19.057 -19.860  1.00  0.00           C  
+ATOM   1579 DCB  TRP S   1      24.669 -19.057 -19.860  1.00  0.00          EP  
+ATOM   1580  HB3 TRP S   1      25.064 -18.610 -20.800  1.00  0.00           H  
+ATOM   1581  HB2 TRP S   1      25.504 -18.996 -19.130  1.00  0.00           H  
+ATOM   1582  CG  TRP S   1      24.377 -20.499 -20.146  1.00  0.00           C  
+ATOM   1583 DCG  TRP S   1      24.377 -20.499 -20.146  1.00  0.00          EP  
+ATOM   1584  CD1 TRP S   1      24.029 -20.998 -21.375  1.00  0.00           C  
+ATOM   1585 DCD1 TRP S   1      24.029 -20.998 -21.375  1.00  0.00          EP  
+ATOM   1586  HD1 TRP S   1      23.968 -20.400 -22.279  1.00  0.00           H  
+ATOM   1587  NE1 TRP S   1      23.782 -22.346 -21.271  1.00  0.00           N  
+ATOM   1588 DNE1 TRP S   1      23.782 -22.346 -21.271  1.00  0.00          EP  
+ATOM   1589  HE1 TRP S   1      23.534 -22.963 -21.987  1.00  0.00           H  
+ATOM   1590  CE2 TRP S   1      23.971 -22.748 -19.983  1.00  0.00           C  
+ATOM   1591 DCE2 TRP S   1      23.971 -22.748 -19.983  1.00  0.00          EP  
+ATOM   1592  CD2 TRP S   1      24.354 -21.611 -19.232  1.00  0.00           C  
+ATOM   1593 DCD2 TRP S   1      24.354 -21.611 -19.232  1.00  0.00          EP  
+ATOM   1594  CE3 TRP S   1      24.624 -21.750 -17.869  1.00  0.00           C  
+ATOM   1595 DCE3 TRP S   1      24.624 -21.750 -17.869  1.00  0.00          EP  
+ATOM   1596  HE3 TRP S   1      24.960 -20.919 -17.268  1.00  0.00           H  
+ATOM   1597  CZ3 TRP S   1      24.496 -23.014 -17.286  1.00  0.00           C  
+ATOM   1598 DCZ3 TRP S   1      24.496 -23.014 -17.286  1.00  0.00          EP  
+ATOM   1599  HZ3 TRP S   1      24.710 -23.137 -16.232  1.00  0.00           H  
+ATOM   1600  CZ2 TRP S   1      23.838 -23.999 -19.404  1.00  0.00           C  
+ATOM   1601 DCZ2 TRP S   1      23.838 -23.999 -19.404  1.00  0.00          EP  
+ATOM   1602  HZ2 TRP S   1      23.542 -24.861 -19.981  1.00  0.00           H  
+ATOM   1603  CH2 TRP S   1      24.106 -24.118 -18.038  1.00  0.00           C  
+ATOM   1604 DCH2 TRP S   1      24.106 -24.118 -18.038  1.00  0.00          EP  
+ATOM   1605  HH2 TRP S   1      24.018 -25.084 -17.557  1.00  0.00           H  
+ATOM   1606 LP   TRP S   1      24.232 -22.888 -18.631  1.00  0.00          EP  
+ATOM   1607  N   TRP S   2      23.775 -15.750 -19.931  1.00  0.00           N  
+ATOM   1608 DN   TRP S   2      23.775 -15.750 -19.931  1.00  0.00          EP  
+ATOM   1609  H   TRP S   2      23.465 -15.042 -20.560  1.00  0.00           H  
+ATOM   1610  CA  TRP S   2      24.743 -15.268 -18.956  1.00  0.00           C  
+ATOM   1611 DCA  TRP S   2      24.743 -15.268 -18.956  1.00  0.00          EP  
+ATOM   1612  HA  TRP S   2      24.286 -15.419 -17.992  1.00  0.00           H  
+ATOM   1613  C   TRP S   2      26.076 -15.998 -18.892  1.00  0.00           C  
+ATOM   1614 DC   TRP S   2      26.076 -15.998 -18.892  1.00  0.00          EP  
+ATOM   1615  O   TRP S   2      26.418 -16.756 -19.787  1.00  0.00           O  
+ATOM   1616 DO   TRP S   2      26.418 -16.756 -19.787  1.00  0.00          EP  
+ATOM   1617 LPOA TRP S   2      26.164 -16.703 -19.937  1.00  0.00          EP  
+ATOM   1618 LPOB TRP S   2      26.676 -16.816 -19.645  1.00  0.00          EP  
+ATOM   1619  CB  TRP S   2      24.966 -13.740 -19.119  1.00  0.00           C  
+ATOM   1620 DCB  TRP S   2      24.966 -13.740 -19.119  1.00  0.00          EP  
+ATOM   1621  HB3 TRP S   2      25.647 -13.362 -18.327  1.00  0.00           H  
+ATOM   1622  HB2 TRP S   2      25.457 -13.552 -20.100  1.00  0.00           H  
+ATOM   1623  CG  TRP S   2      23.696 -12.952 -19.037  1.00  0.00           C  
+ATOM   1624 DCG  TRP S   2      23.696 -12.952 -19.037  1.00  0.00          EP  
+ATOM   1625  CD1 TRP S   2      23.131 -12.192 -20.030  1.00  0.00           C  
+ATOM   1626 DCD1 TRP S   2      23.131 -12.192 -20.030  1.00  0.00          EP  
+ATOM   1627  HD1 TRP S   2      23.583 -12.023 -21.001  1.00  0.00           H  
+ATOM   1628  NE1 TRP S   2      21.929 -11.686 -19.592  1.00  0.00           N  
+ATOM   1629 DNE1 TRP S   2      21.929 -11.686 -19.592  1.00  0.00          EP  
+ATOM   1630  HE1 TRP S   2      21.313 -11.104 -20.078  1.00  0.00           H  
+ATOM   1631  CE2 TRP S   2      21.692 -12.106 -18.316  1.00  0.00           C  
+ATOM   1632 DCE2 TRP S   2      21.692 -12.106 -18.316  1.00  0.00          EP  
+ATOM   1633  CD2 TRP S   2      22.786 -12.912 -17.921  1.00  0.00           C  
+ATOM   1634 DCD2 TRP S   2      22.786 -12.912 -17.921  1.00  0.00          EP  
+ATOM   1635  CE3 TRP S   2      22.793 -13.484 -16.646  1.00  0.00           C  
+ATOM   1636 DCE3 TRP S   2      22.793 -13.484 -16.646  1.00  0.00          EP  
+ATOM   1637  HE3 TRP S   2      23.612 -14.102 -16.302  1.00  0.00           H  
+ATOM   1638  CZ3 TRP S   2      21.709 -13.240 -15.798  1.00  0.00           C  
+ATOM   1639 DCZ3 TRP S   2      21.709 -13.240 -15.798  1.00  0.00          EP  
+ATOM   1640  HZ3 TRP S   2      21.701 -13.674 -14.805  1.00  0.00           H  
+ATOM   1641  CZ2 TRP S   2      20.618 -11.866 -17.475  1.00  0.00           C  
+ATOM   1642 DCZ2 TRP S   2      20.618 -11.866 -17.475  1.00  0.00          EP  
+ATOM   1643  HZ2 TRP S   2      19.787 -11.251 -17.781  1.00  0.00           H  
+ATOM   1644  CH2 TRP S   2      20.642 -12.445 -16.204  1.00  0.00           C  
+ATOM   1645 DCH2 TRP S   2      20.642 -12.445 -16.204  1.00  0.00          EP  
+ATOM   1646  HH2 TRP S   2      19.818 -12.273 -15.523  1.00  0.00           H  
+ATOM   1647 LP   TRP S   2      21.697 -12.671 -17.053  1.00  0.00          EP  
+ATOM   1648  N   TRP S   3      26.807 -15.785 -17.777  1.00  0.00           N  
+ATOM   1649 DN   TRP S   3      26.807 -15.785 -17.777  1.00  0.00          EP  
+ATOM   1650  H   TRP S   3      26.702 -14.920 -17.310  1.00  0.00           H  
+ATOM   1651  CA  TRP S   3      27.123 -16.848 -16.826  1.00  0.00           C  
+ATOM   1652 DCA  TRP S   3      27.123 -16.848 -16.826  1.00  0.00          EP  
+ATOM   1653  HA  TRP S   3      27.429 -16.318 -15.936  1.00  0.00           H  
+ATOM   1654  C   TRP S   3      25.812 -17.556 -16.384  1.00  0.00           C  
+ATOM   1655 DC   TRP S   3      25.812 -17.556 -16.384  1.00  0.00          EP  
+ATOM   1656  CB  TRP S   3      28.344 -17.779 -17.146  1.00  0.00           C  
+ATOM   1657 DCB  TRP S   3      28.344 -17.779 -17.146  1.00  0.00          EP  
+ATOM   1658  HB3 TRP S   3      29.229 -17.123 -17.287  1.00  0.00           H  
+ATOM   1659  HB2 TRP S   3      28.533 -18.378 -16.227  1.00  0.00           H  
+ATOM   1660  CG  TRP S   3      28.284 -18.727 -18.308  1.00  0.00           C  
+ATOM   1661 DCG  TRP S   3      28.284 -18.727 -18.308  1.00  0.00          EP  
+ATOM   1662  CD1 TRP S   3      27.819 -20.015 -18.235  1.00  0.00           C  
+ATOM   1663 DCD1 TRP S   3      27.819 -20.015 -18.235  1.00  0.00          EP  
+ATOM   1664  HD1 TRP S   3      27.362 -20.430 -17.343  1.00  0.00           H  
+ATOM   1665  NE1 TRP S   3      27.958 -20.631 -19.456  1.00  0.00           N  
+ATOM   1666 DNE1 TRP S   3      27.958 -20.631 -19.456  1.00  0.00          EP  
+ATOM   1667  HE1 TRP S   3      27.627 -21.514 -19.708  1.00  0.00           H  
+ATOM   1668  CE2 TRP S   3      28.550 -19.770 -20.333  1.00  0.00           C  
+ATOM   1669 DCE2 TRP S   3      28.550 -19.770 -20.333  1.00  0.00          EP  
+ATOM   1670  CD2 TRP S   3      28.790 -18.556 -19.646  1.00  0.00           C  
+ATOM   1671 DCD2 TRP S   3      28.790 -18.556 -19.646  1.00  0.00          EP  
+ATOM   1672  CE3 TRP S   3      29.424 -17.506 -20.315  1.00  0.00           C  
+ATOM   1673 DCE3 TRP S   3      29.424 -17.506 -20.315  1.00  0.00          EP  
+ATOM   1674  HE3 TRP S   3      29.602 -16.566 -19.816  1.00  0.00           H  
+ATOM   1675  CZ3 TRP S   3      29.789 -17.683 -21.653  1.00  0.00           C  
+ATOM   1676 DCZ3 TRP S   3      29.789 -17.683 -21.653  1.00  0.00          EP  
+ATOM   1677  HZ3 TRP S   3      30.270 -16.872 -22.185  1.00  0.00           H  
+ATOM   1678  CZ2 TRP S   3      28.912 -19.947 -21.659  1.00  0.00           C  
+ATOM   1679 DCZ2 TRP S   3      28.912 -19.947 -21.659  1.00  0.00          EP  
+ATOM   1680  HZ2 TRP S   3      28.727 -20.875 -22.173  1.00  0.00           H  
+ATOM   1681  CH2 TRP S   3      29.538 -18.882 -22.314  1.00  0.00           C  
+ATOM   1682 DCH2 TRP S   3      29.538 -18.882 -22.314  1.00  0.00          EP  
+ATOM   1683  HH2 TRP S   3      29.834 -18.989 -23.350  1.00  0.00           H  
+ATOM   1684 LP   TRP S   3      29.171 -18.728 -21.001  1.00  0.00          EP  
+ATOM   1685  O   TRP S   3      24.820 -16.808 -16.143  1.00  0.00           O  
+ATOM   1686 DOT1 TRP S   3      24.820 -16.808 -16.143  1.00  0.00          EP  
+ATOM   1687  OXT TRP S   3      25.696 -18.805 -16.381  1.00  0.00           O  
+ATOM   1688 DOT2 TRP S   3      25.696 -18.805 -16.381  1.00  0.00          EP  
+ATOM   1689 LPT1 TRP S   3      24.536 -17.003 -16.082  1.00  0.00          EP  
+ATOM   1690 LPT2 TRP S   3      24.917 -16.472 -16.159  1.00  0.00          EP  
+ATOM   1691 LPT3 TRP S   3      25.366 -18.895 -16.307  1.00  0.00          EP  
+ATOM   1692 LPT4 TRP S   3      26.004 -18.954 -16.455  1.00  0.00          EP  
+TER    1693      TRP S   3
+ATOM   1694  N   TYR T   1      24.986 -17.799  -1.768  1.00  0.00           N  
+ATOM   1695 DN   TYR T   1      24.986 -17.799  -1.768  1.00  0.00          EP  
+ATOM   1696  H   TYR T   1      25.803 -18.430  -1.638  1.00  0.00           H  
+ATOM   1697  H2  TYR T   1      25.309 -16.825  -1.515  1.00  0.00           H  
+ATOM   1698  H3  TYR T   1      24.654 -17.832  -2.750  1.00  0.00           H  
+ATOM   1699  CA  TYR T   1      23.911 -18.208  -0.797  1.00  0.00           C  
+ATOM   1700 DCA  TYR T   1      23.911 -18.208  -0.797  1.00  0.00          EP  
+ATOM   1701  HA  TYR T   1      23.057 -17.559  -0.936  1.00  0.00           H  
+ATOM   1702  C   TYR T   1      24.497 -17.931   0.558  1.00  0.00           C  
+ATOM   1703 DC   TYR T   1      24.497 -17.931   0.558  1.00  0.00          EP  
+ATOM   1704  O   TYR T   1      25.494 -18.548   0.911  1.00  0.00           O  
+ATOM   1705 DO   TYR T   1      25.494 -18.548   0.911  1.00  0.00          EP  
+ATOM   1706 LPOA TYR T   1      25.500 -18.698   0.651  1.00  0.00          EP  
+ATOM   1707 LPOB TYR T   1      25.497 -18.404   1.174  1.00  0.00          EP  
+ATOM   1708  CB  TYR T   1      23.531 -19.709  -0.953  1.00  0.00           C  
+ATOM   1709 DCB  TYR T   1      23.531 -19.709  -0.953  1.00  0.00          EP  
+ATOM   1710  HB3 TYR T   1      22.761 -19.993  -0.202  1.00  0.00           H  
+ATOM   1711  HB2 TYR T   1      24.413 -20.369  -0.796  1.00  0.00           H  
+ATOM   1712  CG  TYR T   1      22.944 -19.973  -2.315  1.00  0.00           C  
+ATOM   1713 DCG  TYR T   1      22.944 -19.973  -2.315  1.00  0.00          EP  
+ATOM   1714  CD1 TYR T   1      23.591 -20.826  -3.227  1.00  0.00           C  
+ATOM   1715 DCD1 TYR T   1      23.591 -20.826  -3.227  1.00  0.00          EP  
+ATOM   1716  HD1 TYR T   1      24.514 -21.316  -2.951  1.00  0.00           H  
+ATOM   1717  CD2 TYR T   1      21.728 -19.375  -2.688  1.00  0.00           C  
+ATOM   1718 DCD2 TYR T   1      21.728 -19.375  -2.688  1.00  0.00          EP  
+ATOM   1719  HD2 TYR T   1      21.195 -18.741  -1.994  1.00  0.00           H  
+ATOM   1720  CE1 TYR T   1      23.045 -21.058  -4.498  1.00  0.00           C  
+ATOM   1721 DCE1 TYR T   1      23.045 -21.058  -4.498  1.00  0.00          EP  
+ATOM   1722  HE1 TYR T   1      23.551 -21.715  -5.190  1.00  0.00           H  
+ATOM   1723  CE2 TYR T   1      21.184 -19.604  -3.959  1.00  0.00           C  
+ATOM   1724 DCE2 TYR T   1      21.184 -19.604  -3.959  1.00  0.00          EP  
+ATOM   1725  HE2 TYR T   1      20.248 -19.145  -4.246  1.00  0.00           H  
+ATOM   1726  CZ  TYR T   1      21.843 -20.441  -4.862  1.00  0.00           C  
+ATOM   1727 DCZ  TYR T   1      21.843 -20.441  -4.862  1.00  0.00          EP  
+ATOM   1728  OH  TYR T   1      21.279 -20.658  -6.132  1.00  0.00           O  
+ATOM   1729 DOH  TYR T   1      21.279 -20.658  -6.132  1.00  0.00          EP  
+ATOM   1730  HH  TYR T   1      21.818 -21.299  -6.600  1.00  0.00           H  
+ATOM   1731 LP1A TYR T   1      21.043 -20.916  -6.122  1.00  0.00          EP  
+ATOM   1732 LP1B TYR T   1      21.407 -20.431  -6.366  1.00  0.00          EP  
+ATOM   1733 LP   TYR T   1      22.378 -20.227  -3.594  1.00  0.00          EP  
+ATOM   1734  N   TYR T   2      24.000 -16.869   1.233  1.00  0.00           N  
+ATOM   1735 DN   TYR T   2      24.000 -16.869   1.233  1.00  0.00          EP  
+ATOM   1736  H   TYR T   2      23.063 -16.557   1.122  1.00  0.00           H  
+ATOM   1737  CA  TYR T   2      24.878 -15.865   1.834  1.00  0.00           C  
+ATOM   1738 DCA  TYR T   2      24.878 -15.865   1.834  1.00  0.00          EP  
+ATOM   1739  HA  TYR T   2      24.239 -15.043   2.125  1.00  0.00           H  
+ATOM   1740  C   TYR T   2      25.848 -15.255   0.809  1.00  0.00           C  
+ATOM   1741 DC   TYR T   2      25.848 -15.255   0.809  1.00  0.00          EP  
+ATOM   1742  O   TYR T   2      25.761 -15.534  -0.396  1.00  0.00           O  
+ATOM   1743 DO   TYR T   2      25.761 -15.534  -0.396  1.00  0.00          EP  
+ATOM   1744 LPOA TYR T   2      25.527 -15.715  -0.343  1.00  0.00          EP  
+ATOM   1745 LPOB TYR T   2      25.994 -15.356  -0.460  1.00  0.00          EP  
+ATOM   1746  CB  TYR T   2      25.610 -16.348   3.120  1.00  0.00           C  
+ATOM   1747 DCB  TYR T   2      25.610 -16.348   3.120  1.00  0.00          EP  
+ATOM   1748  HB3 TYR T   2      26.304 -17.185   2.895  1.00  0.00           H  
+ATOM   1749  HB2 TYR T   2      26.206 -15.533   3.586  1.00  0.00           H  
+ATOM   1750  CG  TYR T   2      24.600 -16.803   4.137  1.00  0.00           C  
+ATOM   1751 DCG  TYR T   2      24.600 -16.803   4.137  1.00  0.00          EP  
+ATOM   1752  CD1 TYR T   2      24.337 -18.170   4.332  1.00  0.00           C  
+ATOM   1753 DCD1 TYR T   2      24.337 -18.170   4.332  1.00  0.00          EP  
+ATOM   1754  HD1 TYR T   2      24.865 -18.902   3.737  1.00  0.00           H  
+ATOM   1755  CD2 TYR T   2      23.927 -15.860   4.934  1.00  0.00           C  
+ATOM   1756 DCD2 TYR T   2      23.927 -15.860   4.934  1.00  0.00          EP  
+ATOM   1757  HD2 TYR T   2      24.142 -14.808   4.809  1.00  0.00           H  
+ATOM   1758  CE1 TYR T   2      23.396 -18.585   5.284  1.00  0.00           C  
+ATOM   1759 DCE1 TYR T   2      23.396 -18.585   5.284  1.00  0.00          EP  
+ATOM   1760  HE1 TYR T   2      23.195 -19.636   5.430  1.00  0.00           H  
+ATOM   1761  CE2 TYR T   2      22.990 -16.274   5.891  1.00  0.00           C  
+ATOM   1762 DCE2 TYR T   2      22.990 -16.274   5.891  1.00  0.00          EP  
+ATOM   1763  HE2 TYR T   2      22.482 -15.536   6.494  1.00  0.00           H  
+ATOM   1764  CZ  TYR T   2      22.723 -17.637   6.061  1.00  0.00           C  
+ATOM   1765 DCZ  TYR T   2      22.723 -17.637   6.061  1.00  0.00          EP  
+ATOM   1766  OH  TYR T   2      21.784 -18.064   7.018  1.00  0.00           O  
+ATOM   1767 DOH  TYR T   2      21.784 -18.064   7.018  1.00  0.00          EP  
+ATOM   1768  HH  TYR T   2      21.497 -17.292   7.507  1.00  0.00           H  
+ATOM   1769 LP1A TYR T   2      21.460 -18.061   6.885  1.00  0.00          EP  
+ATOM   1770 LP1B TYR T   2      21.943 -18.154   7.316  1.00  0.00          EP  
+ATOM   1771 LP   TYR T   2      23.669 -17.225   5.124  1.00  0.00          EP  
+ATOM   1772  N   TYR T   3      26.758 -14.403   1.270  1.00  0.00           N  
+ATOM   1773 DN   TYR T   3      26.758 -14.403   1.270  1.00  0.00          EP  
+ATOM   1774  H   TYR T   3      26.832 -14.070   2.215  1.00  0.00           H  
+ATOM   1775  CA  TYR T   3      27.795 -13.764   0.513  1.00  0.00           C  
+ATOM   1776 DCA  TYR T   3      27.795 -13.764   0.513  1.00  0.00          EP  
+ATOM   1777  HA  TYR T   3      27.365 -13.276  -0.349  1.00  0.00           H  
+ATOM   1778  C   TYR T   3      28.316 -12.638   1.438  1.00  0.00           C  
+ATOM   1779 DC   TYR T   3      28.316 -12.638   1.438  1.00  0.00          EP  
+ATOM   1780  CB  TYR T   3      28.931 -14.743   0.083  1.00  0.00           C  
+ATOM   1781 DCB  TYR T   3      28.931 -14.743   0.083  1.00  0.00          EP  
+ATOM   1782  HB3 TYR T   3      28.566 -15.376  -0.750  1.00  0.00           H  
+ATOM   1783  HB2 TYR T   3      29.808 -14.161  -0.277  1.00  0.00           H  
+ATOM   1784  CG  TYR T   3      29.381 -15.641   1.214  1.00  0.00           C  
+ATOM   1785 DCG  TYR T   3      29.381 -15.641   1.214  1.00  0.00          EP  
+ATOM   1786  CD1 TYR T   3      30.232 -15.150   2.218  1.00  0.00           C  
+ATOM   1787 DCD1 TYR T   3      30.232 -15.150   2.218  1.00  0.00          EP  
+ATOM   1788  HD1 TYR T   3      30.546 -14.114   2.183  1.00  0.00           H  
+ATOM   1789  CD2 TYR T   3      28.970 -16.986   1.274  1.00  0.00           C  
+ATOM   1790 DCD2 TYR T   3      28.970 -16.986   1.274  1.00  0.00          EP  
+ATOM   1791  HD2 TYR T   3      28.315 -17.376   0.512  1.00  0.00           H  
+ATOM   1792  CE1 TYR T   3      30.642 -15.972   3.276  1.00  0.00           C  
+ATOM   1793 DCE1 TYR T   3      30.642 -15.972   3.276  1.00  0.00          EP  
+ATOM   1794  HE1 TYR T   3      31.281 -15.564   4.044  1.00  0.00           H  
+ATOM   1795  CE2 TYR T   3      29.379 -17.812   2.331  1.00  0.00           C  
+ATOM   1796 DCE2 TYR T   3      29.379 -17.812   2.331  1.00  0.00          EP  
+ATOM   1797  HE2 TYR T   3      29.050 -18.839   2.382  1.00  0.00           H  
+ATOM   1798  CZ  TYR T   3      30.213 -17.303   3.330  1.00  0.00           C  
+ATOM   1799 DCZ  TYR T   3      30.213 -17.303   3.330  1.00  0.00          EP  
+ATOM   1800  OH  TYR T   3      30.613 -18.132   4.395  1.00  0.00           O  
+ATOM   1801 DOH  TYR T   3      30.613 -18.132   4.395  1.00  0.00          EP  
+ATOM   1802  HH  TYR T   3      31.135 -17.589   4.990  1.00  0.00           H  
+ATOM   1803 LP1A TYR T   3      30.375 -18.130   4.651  1.00  0.00          EP  
+ATOM   1804 LP1B TYR T   3      30.917 -18.291   4.322  1.00  0.00          EP  
+ATOM   1805 LP   TYR T   3      29.817 -16.488   2.268  1.00  0.00          EP  
+ATOM   1806  O   TYR T   3      27.842 -12.571   2.609  1.00  0.00           O  
+ATOM   1807 DOT1 TYR T   3      27.842 -12.571   2.609  1.00  0.00          EP  
+ATOM   1808  OXT TYR T   3      29.179 -11.848   0.980  1.00  0.00           O  
+ATOM   1809 DOT2 TYR T   3      29.179 -11.848   0.980  1.00  0.00          EP  
+ATOM   1810 LPT1 TYR T   3      27.987 -12.303   2.781  1.00  0.00          EP  
+ATOM   1811 LPT2 TYR T   3      27.608 -12.827   2.658  1.00  0.00          EP  
+ATOM   1812 LPT3 TYR T   3      29.266 -11.612   1.223  1.00  0.00          EP  
+ATOM   1813 LPT4 TYR T   3      29.257 -11.934   0.650  1.00  0.00          EP  
+TER    1814      TYR T   3
+END
diff --git a/wrappers/python/tests/systems/test_charmm_peptide_3.pdb b/wrappers/python/tests/systems/test_charmm_peptide_3.pdb
new file mode 100644
index 0000000000..83fb12ec83
--- /dev/null
+++ b/wrappers/python/tests/systems/test_charmm_peptide_3.pdb
@@ -0,0 +1,1142 @@
+REMARK   1 CREATED WITH OPENMM 8.3, 2025-07-01
+CRYST1   24.000   24.000   24.000  90.00  90.00  90.00 P 1           1 
+ATOM      1  N   GLY A   1      -6.274  -1.954   4.174  1.00  0.00           N  
+ATOM      2  CA  GLY A   1      -6.600  -1.462   2.797  1.00  0.00           C  
+ATOM      3  C   GLY A   1      -5.465  -1.599   1.823  1.00  0.00           C  
+ATOM      4  O   GLY A   1      -4.649  -2.500   1.958  1.00  0.00           O  
+ATOM      5  H   GLY A   1      -5.496  -1.418   4.630  1.00  0.00           H  
+ATOM      6  H2  GLY A   1      -5.943  -2.956   4.190  1.00  0.00           H  
+ATOM      7  H3  GLY A   1      -7.112  -1.843   4.800  1.00  0.00           H  
+ATOM      8  HA2 GLY A   1      -7.410  -2.070   2.428  1.00  0.00           H  
+ATOM      9  HA3 GLY A   1      -6.850  -0.414   2.880  1.00  0.00           H  
+ATOM     10  N   TYR A   2      -5.371  -0.720   0.809  1.00  0.00           N  
+ATOM     11  CA  TYR A   2      -4.230  -0.674  -0.093  1.00  0.00           C  
+ATOM     12  C   TYR A   2      -3.463   0.617   0.174  1.00  0.00           C  
+ATOM     13  O   TYR A   2      -4.013   1.720   0.097  1.00  0.00           O  
+ATOM     14  CB  TYR A   2      -4.675  -0.812  -1.581  1.00  0.00           C  
+ATOM     15  CG  TYR A   2      -3.519  -0.744  -2.554  1.00  0.00           C  
+ATOM     16  CD1 TYR A   2      -2.895  -1.910  -3.034  1.00  0.00           C  
+ATOM     17  CD2 TYR A   2      -3.072   0.501  -3.024  1.00  0.00           C  
+ATOM     18  CE1 TYR A   2      -1.832  -1.825  -3.948  1.00  0.00           C  
+ATOM     19  CE2 TYR A   2      -2.004   0.591  -3.923  1.00  0.00           C  
+ATOM     20  CZ  TYR A   2      -1.385  -0.573  -4.387  1.00  0.00           C  
+ATOM     21  OH  TYR A   2      -0.316  -0.471  -5.298  1.00  0.00           O  
+ATOM     22  H   TYR A   2      -6.085  -0.031   0.647  1.00  0.00           H  
+ATOM     23  HA  TYR A   2      -3.549  -1.489   0.122  1.00  0.00           H  
+ATOM     24  HB2 TYR A   2      -5.184  -1.790  -1.715  1.00  0.00           H  
+ATOM     25  HB3 TYR A   2      -5.401  -0.010  -1.835  1.00  0.00           H  
+ATOM     26  HD1 TYR A   2      -3.234  -2.877  -2.691  1.00  0.00           H  
+ATOM     27  HD2 TYR A   2      -3.545   1.404  -2.672  1.00  0.00           H  
+ATOM     28  HE1 TYR A   2      -1.347  -2.721  -4.309  1.00  0.00           H  
+ATOM     29  HE2 TYR A   2      -1.671   1.562  -4.257  1.00  0.00           H  
+ATOM     30  HH  TYR A   2      -0.007   0.453  -5.271  1.00  0.00           H  
+ATOM     31  N   ASP A   3      -2.169   0.498   0.522  1.00  0.00           N  
+ATOM     32  CA  ASP A   3      -1.368   1.602   1.002  1.00  0.00           C  
+ATOM     33  C   ASP A   3      -0.444   2.119  -0.108  1.00  0.00           C  
+ATOM     34  O   ASP A   3       0.309   1.327  -0.683  1.00  0.00           O  
+ATOM     35  CB  ASP A   3      -0.589   1.125   2.261  1.00  0.00           C  
+ATOM     36  CG  ASP A   3       0.254   2.181   2.948  1.00  0.00           C  
+ATOM     37  OD1 ASP A   3       0.313   3.347   2.481  1.00  0.00           O  
+ATOM     38  OD2 ASP A   3       0.843   1.853   4.007  1.00  0.00           O  
+ATOM     39  H   ASP A   3      -1.713  -0.394   0.509  1.00  0.00           H  
+ATOM     40  HA  ASP A   3      -2.028   2.392   1.327  1.00  0.00           H  
+ATOM     41  HB2 ASP A   3      -1.326   0.748   3.001  1.00  0.00           H  
+ATOM     42  HB3 ASP A   3       0.077   0.281   1.990  1.00  0.00           H  
+ATOM     43  N   PRO A   4      -0.421   3.407  -0.468  1.00  0.00           N  
+ATOM     44  CA  PRO A   4       0.523   3.917  -1.451  1.00  0.00           C  
+ATOM     45  C   PRO A   4       1.936   4.056  -0.894  1.00  0.00           C  
+ATOM     46  O   PRO A   4       2.826   4.393  -1.677  1.00  0.00           O  
+ATOM     47  CB  PRO A   4      -0.079   5.283  -1.835  1.00  0.00           C  
+ATOM     48  CG  PRO A   4      -0.797   5.747  -0.565  1.00  0.00           C  
+ATOM     49  CD  PRO A   4      -1.358   4.438  -0.009  1.00  0.00           C  
+ATOM     50  HA  PRO A   4       0.575   3.234  -2.287  1.00  0.00           H  
+ATOM     51  HB2 PRO A   4       0.670   6.015  -2.196  1.00  0.00           H  
+ATOM     52  HB3 PRO A   4      -0.834   5.124  -2.638  1.00  0.00           H  
+ATOM     53  HG2 PRO A   4      -0.057   6.166   0.152  1.00  0.00           H  
+ATOM     54  HG3 PRO A   4      -1.586   6.497  -0.769  1.00  0.00           H  
+ATOM     55  HD2 PRO A   4      -1.420   4.470   1.100  1.00  0.00           H  
+ATOM     56  HD3 PRO A   4      -2.358   4.222  -0.441  1.00  0.00           H  
+ATOM     57  N   GLU A   5       2.208   3.789   0.404  1.00  0.00           N  
+ATOM     58  CA  GLU A   5       3.575   3.720   0.907  1.00  0.00           C  
+ATOM     59  C   GLU A   5       4.167   2.385   0.491  1.00  0.00           C  
+ATOM     60  O   GLU A   5       5.100   2.323  -0.311  1.00  0.00           O  
+ATOM     61  CB  GLU A   5       3.623   3.859   2.458  1.00  0.00           C  
+ATOM     62  CG  GLU A   5       4.941   4.475   3.016  1.00  0.00           C  
+ATOM     63  CD  GLU A   5       6.166   3.568   3.104  1.00  0.00           C  
+ATOM     64  OE1 GLU A   5       6.123   2.356   2.791  1.00  0.00           O  
+ATOM     65  OE2 GLU A   5       7.228   4.108   3.518  1.00  0.00           O  
+ATOM     66  H   GLU A   5       1.469   3.588   1.066  1.00  0.00           H  
+ATOM     67  HA  GLU A   5       4.163   4.506   0.457  1.00  0.00           H  
+ATOM     68  HB2 GLU A   5       2.796   4.558   2.719  1.00  0.00           H  
+ATOM     69  HB3 GLU A   5       3.379   2.916   2.991  1.00  0.00           H  
+ATOM     70  HG2 GLU A   5       5.230   5.358   2.408  1.00  0.00           H  
+ATOM     71  HG3 GLU A   5       4.753   4.809   4.061  1.00  0.00           H  
+ATOM     72  N   THR A   6       3.591   1.274   0.992  1.00  0.00           N  
+ATOM     73  CA  THR A   6       4.025  -0.081   0.690  1.00  0.00           C  
+ATOM     74  C   THR A   6       3.861  -0.453  -0.774  1.00  0.00           C  
+ATOM     75  O   THR A   6       4.703  -1.128  -1.367  1.00  0.00           O  
+ATOM     76  CB  THR A   6       3.349  -1.151   1.555  1.00  0.00           C  
+ATOM     77  OG1 THR A   6       1.959  -1.285   1.287  1.00  0.00           O  
+ATOM     78  CG2 THR A   6       3.485  -0.794   3.042  1.00  0.00           C  
+ATOM     79  H   THR A   6       2.834   1.352   1.638  1.00  0.00           H  
+ATOM     80  HA  THR A   6       5.081  -0.120   0.905  1.00  0.00           H  
+ATOM     81  HB  THR A   6       3.850  -2.132   1.383  1.00  0.00           H  
+ATOM     82  HG1 THR A   6       1.746  -2.222   1.446  1.00  0.00           H  
+ATOM     83 HG21 THR A   6       4.548  -0.623   3.308  1.00  0.00           H  
+ATOM     84 HG22 THR A   6       3.092  -1.616   3.677  1.00  0.00           H  
+ATOM     85 HG23 THR A   6       2.911   0.125   3.290  1.00  0.00           H  
+ATOM     86  N   GLY A   7       2.732  -0.043  -1.394  1.00  0.00           N  
+ATOM     87  CA  GLY A   7       2.294  -0.524  -2.698  1.00  0.00           C  
+ATOM     88  C   GLY A   7       1.749  -1.925  -2.606  1.00  0.00           C  
+ATOM     89  O   GLY A   7       1.874  -2.720  -3.537  1.00  0.00           O  
+ATOM     90  H   GLY A   7       2.077   0.525  -0.885  1.00  0.00           H  
+ATOM     91  HA2 GLY A   7       1.485   0.111  -3.025  1.00  0.00           H  
+ATOM     92  HA3 GLY A   7       3.133  -0.535  -3.378  1.00  0.00           H  
+ATOM     93  N   THR A   8       1.164  -2.268  -1.443  1.00  0.00           N  
+ATOM     94  CA  THR A   8       0.659  -3.596  -1.128  1.00  0.00           C  
+ATOM     95  C   THR A   8      -0.714  -3.461  -0.520  1.00  0.00           C  
+ATOM     96  O   THR A   8      -1.117  -2.416  -0.012  1.00  0.00           O  
+ATOM     97  CB  THR A   8       1.524  -4.433  -0.142  1.00  0.00           C  
+ATOM     98  OG1 THR A   8       1.450  -4.052   1.238  1.00  0.00           O  
+ATOM     99  CG2 THR A   8       2.998  -4.389  -0.556  1.00  0.00           C  
+ATOM    100  H   THR A   8       1.101  -1.590  -0.707  1.00  0.00           H  
+ATOM    101  HA  THR A   8       0.553  -4.152  -2.049  1.00  0.00           H  
+ATOM    102  HB  THR A   8       1.192  -5.496  -0.208  1.00  0.00           H  
+ATOM    103  HG1 THR A   8       0.585  -4.376   1.558  1.00  0.00           H  
+ATOM    104 HG21 THR A   8       3.107  -4.694  -1.616  1.00  0.00           H  
+ATOM    105 HG22 THR A   8       3.601  -5.075   0.075  1.00  0.00           H  
+ATOM    106 HG23 THR A   8       3.411  -3.367  -0.446  1.00  0.00           H  
+ATOM    107  N   TRP A   9      -1.462  -4.578  -0.508  1.00  0.00           N  
+ATOM    108  CA  TRP A   9      -2.525  -4.792   0.454  1.00  0.00           C  
+ATOM    109  C   TRP A   9      -2.001  -4.857   1.883  1.00  0.00           C  
+ATOM    110  O   TRP A   9      -0.888  -5.328   2.130  1.00  0.00           O  
+ATOM    111  CB  TRP A   9      -3.350  -6.057   0.104  1.00  0.00           C  
+ATOM    112  CG  TRP A   9      -4.143  -5.868  -1.151  1.00  0.00           C  
+ATOM    113  CD1 TRP A   9      -3.856  -6.312  -2.418  1.00  0.00           C  
+ATOM    114  CD2 TRP A   9      -5.318  -5.049  -1.263  1.00  0.00           C  
+ATOM    115  NE1 TRP A   9      -4.778  -5.798  -3.300  1.00  0.00           N  
+ATOM    116  CE2 TRP A   9      -5.671  -5.021  -2.629  1.00  0.00           C  
+ATOM    117  CE3 TRP A   9      -6.093  -4.351  -0.338  1.00  0.00           C  
+ATOM    118  CZ2 TRP A   9      -6.740  -4.269  -3.089  1.00  0.00           C  
+ATOM    119  CZ3 TRP A   9      -7.168  -3.590  -0.803  1.00  0.00           C  
+ATOM    120  CH2 TRP A   9      -7.476  -3.534  -2.159  1.00  0.00           C  
+ATOM    121  H   TRP A   9      -1.187  -5.386  -1.019  1.00  0.00           H  
+ATOM    122  HA  TRP A   9      -3.179  -3.929   0.412  1.00  0.00           H  
+ATOM    123  HB2 TRP A   9      -2.666  -6.925  -0.011  1.00  0.00           H  
+ATOM    124  HB3 TRP A   9      -4.055  -6.294   0.927  1.00  0.00           H  
+ATOM    125  HD1 TRP A   9      -3.027  -6.967  -2.668  1.00  0.00           H  
+ATOM    126  HE1 TRP A   9      -4.916  -6.066  -4.233  1.00  0.00           H  
+ATOM    127  HE3 TRP A   9      -5.853  -4.369   0.717  1.00  0.00           H  
+ATOM    128  HZ2 TRP A   9      -6.984  -4.220  -4.136  1.00  0.00           H  
+ATOM    129  HZ3 TRP A   9      -7.753  -3.012  -0.097  1.00  0.00           H  
+ATOM    130  HH2 TRP A   9      -8.282  -2.899  -2.504  1.00  0.00           H  
+ATOM    131  N   GLY A  10      -2.783  -4.355   2.843  1.00  0.00           N  
+ATOM    132  CA  GLY A  10      -2.436  -4.301   4.245  1.00  0.00           C  
+ATOM    133  C   GLY A  10      -3.699  -4.095   5.082  1.00  0.00           C  
+ATOM    134  O   GLY A  10      -3.551  -3.810   6.300  1.00  0.00           O  
+ATOM    135  OXT GLY A  10      -4.845  -4.199   4.566  1.00  0.00           O  
+ATOM    136  H   GLY A  10      -3.656  -3.912   2.620  1.00  0.00           H  
+ATOM    137  HA2 GLY A  10      -1.986  -5.233   4.552  1.00  0.00           H  
+ATOM    138  HA3 GLY A  10      -1.800  -3.438   4.395  1.00  0.00           H  
+TER     139      GLY A  10
+HETATM  140  O   HOH B   1       5.537   2.848  -8.373  1.00  0.00           O  
+HETATM  141  H1  HOH B   1       5.578   2.076  -8.939  1.00  0.00           H  
+HETATM  142  H2  HOH B   1       4.698   3.257  -8.585  1.00  0.00           H  
+HETATM  143  O   HOH B   2       5.119  -9.650   9.219  1.00  0.00           O  
+HETATM  144  H1  HOH B   2       5.020 -10.379   8.606  1.00  0.00           H  
+HETATM  145  H2  HOH B   2       4.405  -9.052   8.998  1.00  0.00           H  
+HETATM  146  O   HOH B   3      -6.058   6.083  10.429  1.00  0.00           O  
+HETATM  147  H1  HOH B   3      -6.940   5.720  10.349  1.00  0.00           H  
+HETATM  148  H2  HOH B   3      -5.477   5.338  10.276  1.00  0.00           H  
+HETATM  149  O   HOH B   4     -10.533  -0.449  -2.899  1.00  0.00           O  
+HETATM  150  H1  HOH B   4     -10.613   0.471  -3.149  1.00  0.00           H  
+HETATM  151  H2  HOH B   4     -10.545  -0.925  -3.730  1.00  0.00           H  
+HETATM  152  O   HOH B   5       4.857   6.167  -1.839  1.00  0.00           O  
+HETATM  153  H1  HOH B   5       4.230   5.458  -1.698  1.00  0.00           H  
+HETATM  154  H2  HOH B   5       4.893   6.269  -2.790  1.00  0.00           H  
+HETATM  155  O   HOH B   6       7.885  -1.776  -4.397  1.00  0.00           O  
+HETATM  156  H1  HOH B   6       7.796  -1.088  -5.056  1.00  0.00           H  
+HETATM  157  H2  HOH B   6       7.975  -1.306  -3.569  1.00  0.00           H  
+HETATM  158  O   HOH B   7       5.952   8.895  -8.581  1.00  0.00           O  
+HETATM  159  H1  HOH B   7       5.794   9.752  -8.183  1.00  0.00           H  
+HETATM  160  H2  HOH B   7       6.902   8.850  -8.684  1.00  0.00           H  
+HETATM  161  O   HOH B   8      -8.922   8.767  -7.817  1.00  0.00           O  
+HETATM  162  H1  HOH B   8      -7.991   8.991  -7.809  1.00  0.00           H  
+HETATM  163  H2  HOH B   8      -8.974   7.941  -7.337  1.00  0.00           H  
+HETATM  164  O   HOH B   9      -0.118   2.251 -10.674  1.00  0.00           O  
+HETATM  165  H1  HOH B   9      -0.009   2.429 -11.608  1.00  0.00           H  
+HETATM  166  H2  HOH B   9       0.669   2.612 -10.267  1.00  0.00           H  
+HETATM  167  O   HOH B  10       4.631   8.796   1.859  1.00  0.00           O  
+HETATM  168  H1  HOH B  10       5.343   9.077   2.433  1.00  0.00           H  
+HETATM  169  H2  HOH B  10       5.042   8.686   1.002  1.00  0.00           H  
+HETATM  170  O   HOH B  11       0.775  10.971  -2.895  1.00  0.00           O  
+HETATM  171  H1  HOH B  11       0.907  11.806  -3.344  1.00  0.00           H  
+HETATM  172  H2  HOH B  11       0.524  10.362  -3.590  1.00  0.00           H  
+HETATM  173  O   HOH B  12      -9.453  -5.591  -5.442  1.00  0.00           O  
+HETATM  174  H1  HOH B  12      -9.991  -5.766  -6.214  1.00  0.00           H  
+HETATM  175  H2  HOH B  12      -8.674  -5.154  -5.786  1.00  0.00           H  
+HETATM  176  O   HOH B  13      -7.625 -11.557   4.412  1.00  0.00           O  
+HETATM  177  H1  HOH B  13      -7.176 -11.719   5.241  1.00  0.00           H  
+HETATM  178  H2  HOH B  13      -7.877 -12.427   4.102  1.00  0.00           H  
+HETATM  179  O   HOH B  14      -0.215  -8.012   4.986  1.00  0.00           O  
+HETATM  180  H1  HOH B  14       0.375  -7.301   5.236  1.00  0.00           H  
+HETATM  181  H2  HOH B  14       0.056  -8.751   5.532  1.00  0.00           H  
+HETATM  182  O   HOH B  15       1.536 -10.442  -3.799  1.00  0.00           O  
+HETATM  183  H1  HOH B  15       2.447 -10.338  -3.526  1.00  0.00           H  
+HETATM  184  H2  HOH B  15       1.493 -10.020  -4.657  1.00  0.00           H  
+HETATM  185  O   HOH B  16      -3.760  -5.920  -8.515  1.00  0.00           O  
+HETATM  186  H1  HOH B  16      -3.398  -5.033  -8.517  1.00  0.00           H  
+HETATM  187  H2  HOH B  16      -3.358  -6.342  -7.756  1.00  0.00           H  
+HETATM  188  O   HOH B  17      -2.693  -9.855   1.082  1.00  0.00           O  
+HETATM  189  H1  HOH B  17      -2.488  -9.862   0.147  1.00  0.00           H  
+HETATM  190  H2  HOH B  17      -2.003  -9.320   1.475  1.00  0.00           H  
+HETATM  191  O   HOH B  18       6.678  -8.152  -7.878  1.00  0.00           O  
+HETATM  192  H1  HOH B  18       6.086  -8.263  -8.622  1.00  0.00           H  
+HETATM  193  H2  HOH B  18       6.982  -7.247  -7.947  1.00  0.00           H  
+HETATM  194  O   HOH B  19       6.849   9.206   3.500  1.00  0.00           O  
+HETATM  195  H1  HOH B  19       7.332   9.528   4.261  1.00  0.00           H  
+HETATM  196  H2  HOH B  19       7.527   8.964   2.870  1.00  0.00           H  
+HETATM  197  O   HOH B  20      -6.563  -7.490   0.689  1.00  0.00           O  
+HETATM  198  H1  HOH B  20      -6.786  -6.686   0.219  1.00  0.00           H  
+HETATM  199  H2  HOH B  20      -5.944  -7.941   0.115  1.00  0.00           H  
+HETATM  200  O   HOH B  21       0.862  -6.872  10.573  1.00  0.00           O  
+HETATM  201  H1  HOH B  21       1.480  -7.063  11.279  1.00  0.00           H  
+HETATM  202  H2  HOH B  21       1.342  -7.082   9.772  1.00  0.00           H  
+HETATM  203  O   HOH B  22       2.392   6.752  -4.198  1.00  0.00           O  
+HETATM  204  H1  HOH B  22       2.263   5.812  -4.323  1.00  0.00           H  
+HETATM  205  H2  HOH B  22       2.032   7.151  -4.990  1.00  0.00           H  
+HETATM  206  O   HOH B  23      -6.306   1.397  -4.615  1.00  0.00           O  
+HETATM  207  H1  HOH B  23      -6.233   0.447  -4.519  1.00  0.00           H  
+HETATM  208  H2  HOH B  23      -6.945   1.656  -3.951  1.00  0.00           H  
+HETATM  209  O   HOH B  24      -6.524   6.577   1.057  1.00  0.00           O  
+HETATM  210  H1  HOH B  24      -7.057   5.994   1.598  1.00  0.00           H  
+HETATM  211  H2  HOH B  24      -5.838   6.892   1.647  1.00  0.00           H  
+HETATM  212  O   HOH B  25       2.146   5.045  -6.932  1.00  0.00           O  
+HETATM  213  H1  HOH B  25       2.321   4.580  -7.750  1.00  0.00           H  
+HETATM  214  H2  HOH B  25       2.584   4.523  -6.260  1.00  0.00           H  
+HETATM  215  O   HOH B  26      -6.602 -11.097  -6.482  1.00  0.00           O  
+HETATM  216  H1  HOH B  26      -6.426 -12.011  -6.257  1.00  0.00           H  
+HETATM  217  H2  HOH B  26      -6.436 -10.614  -5.672  1.00  0.00           H  
+HETATM  218  O   HOH B  27      -2.022  10.663  -5.937  1.00  0.00           O  
+HETATM  219  H1  HOH B  27      -1.845  10.139  -5.156  1.00  0.00           H  
+HETATM  220  H2  HOH B  27      -1.221  10.597  -6.457  1.00  0.00           H  
+HETATM  221  O   HOH B  28      -0.632  -7.785  -5.019  1.00  0.00           O  
+HETATM  222  H1  HOH B  28      -0.605  -8.054  -4.101  1.00  0.00           H  
+HETATM  223  H2  HOH B  28       0.157  -8.165  -5.404  1.00  0.00           H  
+HETATM  224  O   HOH B  29      -8.405  -7.943  -1.758  1.00  0.00           O  
+HETATM  225  H1  HOH B  29      -7.812  -8.223  -2.456  1.00  0.00           H  
+HETATM  226  H2  HOH B  29      -9.141  -7.537  -2.217  1.00  0.00           H  
+HETATM  227  O   HOH B  30      -1.445  -8.169 -10.454  1.00  0.00           O  
+HETATM  228  H1  HOH B  30      -1.200  -7.249 -10.552  1.00  0.00           H  
+HETATM  229  H2  HOH B  30      -0.618  -8.646 -10.517  1.00  0.00           H  
+HETATM  230  O   HOH B  31      -8.227  -0.672   5.665  1.00  0.00           O  
+HETATM  231  H1  HOH B  31      -8.691  -1.152   6.352  1.00  0.00           H  
+HETATM  232  H2  HOH B  31      -8.225   0.236   5.967  1.00  0.00           H  
+HETATM  233  O   HOH B  32       0.662  -1.876  -9.602  1.00  0.00           O  
+HETATM  234  H1  HOH B  32       0.736  -2.785  -9.312  1.00  0.00           H  
+HETATM  235  H2  HOH B  32       1.546  -1.521  -9.510  1.00  0.00           H  
+HETATM  236  O   HOH B  33      -2.358   0.465 -10.111  1.00  0.00           O  
+HETATM  237  H1  HOH B  33      -1.604   0.991 -10.379  1.00  0.00           H  
+HETATM  238  H2  HOH B  33      -2.040  -0.051  -9.371  1.00  0.00           H  
+HETATM  239  O   HOH B  34       2.781   8.262  -1.923  1.00  0.00           O  
+HETATM  240  H1  HOH B  34       2.507   7.875  -2.754  1.00  0.00           H  
+HETATM  241  H2  HOH B  34       3.318   7.586  -1.509  1.00  0.00           H  
+HETATM  242  O   HOH B  35       8.445  -0.056  -2.328  1.00  0.00           O  
+HETATM  243  H1  HOH B  35       8.027   0.798  -2.220  1.00  0.00           H  
+HETATM  244  H2  HOH B  35       9.383   0.131  -2.305  1.00  0.00           H  
+HETATM  245  O   HOH B  36      -2.142   0.300   6.816  1.00  0.00           O  
+HETATM  246  H1  HOH B  36      -1.485   0.157   6.135  1.00  0.00           H  
+HETATM  247  H2  HOH B  36      -1.696   0.072   7.632  1.00  0.00           H  
+HETATM  248  O   HOH B  37      -2.880  -3.270  -8.784  1.00  0.00           O  
+HETATM  249  H1  HOH B  37      -2.495  -3.274  -9.660  1.00  0.00           H  
+HETATM  250  H2  HOH B  37      -2.475  -2.521  -8.347  1.00  0.00           H  
+HETATM  251  O   HOH B  38      -7.329   2.233  11.246  1.00  0.00           O  
+HETATM  252  H1  HOH B  38      -7.637   2.883  11.879  1.00  0.00           H  
+HETATM  253  H2  HOH B  38      -6.433   2.037  11.520  1.00  0.00           H  
+HETATM  254  O   HOH B  39      -9.130   2.689   1.982  1.00  0.00           O  
+HETATM  255  H1  HOH B  39      -8.591   3.407   2.314  1.00  0.00           H  
+HETATM  256  H2  HOH B  39      -9.952   2.762   2.467  1.00  0.00           H  
+HETATM  257  O   HOH B  40      -2.662  -9.832  -1.733  1.00  0.00           O  
+HETATM  258  H1  HOH B  40      -1.833  -9.442  -2.009  1.00  0.00           H  
+HETATM  259  H2  HOH B  40      -2.883 -10.446  -2.433  1.00  0.00           H  
+HETATM  260  O   HOH B  41      -6.472  -6.184   8.321  1.00  0.00           O  
+HETATM  261  H1  HOH B  41      -6.069  -6.263   9.186  1.00  0.00           H  
+HETATM  262  H2  HOH B  41      -6.160  -5.342   7.988  1.00  0.00           H  
+HETATM  263  O   HOH B  42       3.401  -3.002   9.083  1.00  0.00           O  
+HETATM  264  H1  HOH B  42       2.475  -3.062   8.849  1.00  0.00           H  
+HETATM  265  H2  HOH B  42       3.653  -3.900   9.296  1.00  0.00           H  
+HETATM  266  O   HOH B  43       4.809  -8.333   6.013  1.00  0.00           O  
+HETATM  267  H1  HOH B  43       5.448  -7.722   6.380  1.00  0.00           H  
+HETATM  268  H2  HOH B  43       4.089  -8.335   6.643  1.00  0.00           H  
+HETATM  269  O   HOH B  44       8.437  -3.519   6.096  1.00  0.00           O  
+HETATM  270  H1  HOH B  44       7.504  -3.682   6.230  1.00  0.00           H  
+HETATM  271  H2  HOH B  44       8.742  -3.168   6.933  1.00  0.00           H  
+HETATM  272  O   HOH B  45      -5.105   3.529  -9.986  1.00  0.00           O  
+HETATM  273  H1  HOH B  45      -5.150   2.580  -9.878  1.00  0.00           H  
+HETATM  274  H2  HOH B  45      -4.256   3.683 -10.402  1.00  0.00           H  
+HETATM  275  O   HOH B  46      -2.952  -7.663  -6.468  1.00  0.00           O  
+HETATM  276  H1  HOH B  46      -2.155  -7.714  -5.941  1.00  0.00           H  
+HETATM  277  H2  HOH B  46      -2.879  -8.392  -7.085  1.00  0.00           H  
+HETATM  278  O   HOH B  47      -0.777  -5.026   9.216  1.00  0.00           O  
+HETATM  279  H1  HOH B  47      -0.149  -4.655   8.598  1.00  0.00           H  
+HETATM  280  H2  HOH B  47      -0.272  -5.669   9.714  1.00  0.00           H  
+HETATM  281  O   HOH B  48       7.919   5.148  -4.905  1.00  0.00           O  
+HETATM  282  H1  HOH B  48       8.686   5.121  -5.478  1.00  0.00           H  
+HETATM  283  H2  HOH B  48       7.174   5.200  -5.504  1.00  0.00           H  
+HETATM  284  O   HOH B  49      -7.810   0.856   0.369  1.00  0.00           O  
+HETATM  285  H1  HOH B  49      -8.253   1.392   1.028  1.00  0.00           H  
+HETATM  286  H2  HOH B  49      -7.675   1.448  -0.370  1.00  0.00           H  
+HETATM  287  O   HOH B  50      -7.736 -10.987  -1.071  1.00  0.00           O  
+HETATM  288  H1  HOH B  50      -7.417 -10.648  -1.908  1.00  0.00           H  
+HETATM  289  H2  HOH B  50      -7.821 -11.930  -1.210  1.00  0.00           H  
+HETATM  290  O   HOH B  51      -9.496   3.246  -0.710  1.00  0.00           O  
+HETATM  291  H1  HOH B  51      -9.511   3.071   0.231  1.00  0.00           H  
+HETATM  292  H2  HOH B  51      -9.773   4.158  -0.789  1.00  0.00           H  
+HETATM  293  O   HOH B  52      -3.852   2.604  -7.264  1.00  0.00           O  
+HETATM  294  H1  HOH B  52      -3.752   2.717  -6.318  1.00  0.00           H  
+HETATM  295  H2  HOH B  52      -3.242   3.235  -7.646  1.00  0.00           H  
+HETATM  296  O   HOH B  53      -3.530   4.597   5.301  1.00  0.00           O  
+HETATM  297  H1  HOH B  53      -3.742   3.734   5.656  1.00  0.00           H  
+HETATM  298  H2  HOH B  53      -2.634   4.509   4.976  1.00  0.00           H  
+HETATM  299  O   HOH B  54      -4.326  -8.608   2.985  1.00  0.00           O  
+HETATM  300  H1  HOH B  54      -3.749  -9.019   2.341  1.00  0.00           H  
+HETATM  301  H2  HOH B  54      -3.743  -8.349   3.699  1.00  0.00           H  
+HETATM  302  O   HOH B  55      -0.068  10.265  -7.904  1.00  0.00           O  
+HETATM  303  H1  HOH B  55      -0.236   9.647  -8.617  1.00  0.00           H  
+HETATM  304  H2  HOH B  55       0.836  10.547  -8.039  1.00  0.00           H  
+HETATM  305  O   HOH B  56      -8.063   9.449   7.308  1.00  0.00           O  
+HETATM  306  H1  HOH B  56      -7.491   9.331   6.550  1.00  0.00           H  
+HETATM  307  H2  HOH B  56      -8.755   8.799   7.190  1.00  0.00           H  
+HETATM  308  O   HOH B  57       5.676  -3.028  -5.767  1.00  0.00           O  
+HETATM  309  H1  HOH B  57       6.106  -2.639  -5.005  1.00  0.00           H  
+HETATM  310  H2  HOH B  57       6.110  -3.874  -5.882  1.00  0.00           H  
+HETATM  311  O   HOH B  58      -6.607   2.906  -6.919  1.00  0.00           O  
+HETATM  312  H1  HOH B  58      -5.717   2.843  -7.266  1.00  0.00           H  
+HETATM  313  H2  HOH B  58      -6.615   2.309  -6.170  1.00  0.00           H  
+HETATM  314  O   HOH B  59       3.070  -0.637  -8.770  1.00  0.00           O  
+HETATM  315  H1  HOH B  59       3.790  -0.575  -8.141  1.00  0.00           H  
+HETATM  316  H2  HOH B  59       2.399  -0.048  -8.425  1.00  0.00           H  
+HETATM  317  O   HOH B  60      -2.867   6.758  10.544  1.00  0.00           O  
+HETATM  318  H1  HOH B  60      -3.063   5.822  10.498  1.00  0.00           H  
+HETATM  319  H2  HOH B  60      -1.948   6.823  10.283  1.00  0.00           H  
+HETATM  320  O   HOH B  61      -3.050   7.296  -8.490  1.00  0.00           O  
+HETATM  321  H1  HOH B  61      -3.894   6.845  -8.519  1.00  0.00           H  
+HETATM  322  H2  HOH B  61      -3.265   8.189  -8.218  1.00  0.00           H  
+HETATM  323  O   HOH B  62       1.716  -8.908  -6.133  1.00  0.00           O  
+HETATM  324  H1  HOH B  62       2.252  -8.328  -6.674  1.00  0.00           H  
+HETATM  325  H2  HOH B  62       1.078  -9.282  -6.741  1.00  0.00           H  
+HETATM  326  O   HOH B  63      -4.472   3.706  -1.928  1.00  0.00           O  
+HETATM  327  H1  HOH B  63      -4.698   4.577  -1.602  1.00  0.00           H  
+HETATM  328  H2  HOH B  63      -4.374   3.172  -1.139  1.00  0.00           H  
+HETATM  329  O   HOH B  64      -1.462  -3.097 -11.162  1.00  0.00           O  
+HETATM  330  H1  HOH B  64      -1.783  -2.862 -12.032  1.00  0.00           H  
+HETATM  331  H2  HOH B  64      -0.831  -2.410 -10.945  1.00  0.00           H  
+HETATM  332  O   HOH B  65       1.441   7.910   7.320  1.00  0.00           O  
+HETATM  333  H1  HOH B  65       0.772   7.603   7.931  1.00  0.00           H  
+HETATM  334  H2  HOH B  65       1.132   7.624   6.461  1.00  0.00           H  
+HETATM  335  O   HOH B  66       2.354  -5.799  -4.170  1.00  0.00           O  
+HETATM  336  H1  HOH B  66       2.932  -6.096  -4.873  1.00  0.00           H  
+HETATM  337  H2  HOH B  66       2.666  -6.261  -3.392  1.00  0.00           H  
+HETATM  338  O   HOH B  67      -8.482 -11.757  -4.033  1.00  0.00           O  
+HETATM  339  H1  HOH B  67      -7.908 -12.519  -3.950  1.00  0.00           H  
+HETATM  340  H2  HOH B  67      -7.893 -11.005  -3.975  1.00  0.00           H  
+HETATM  341  O   HOH B  68      -8.287   2.260  -2.914  1.00  0.00           O  
+HETATM  342  H1  HOH B  68      -8.963   2.088  -3.570  1.00  0.00           H  
+HETATM  343  H2  HOH B  68      -8.774   2.515  -2.130  1.00  0.00           H  
+HETATM  344  O   HOH B  69      -5.824   0.251   7.810  1.00  0.00           O  
+HETATM  345  H1  HOH B  69      -5.481   1.070   7.450  1.00  0.00           H  
+HETATM  346  H2  HOH B  69      -5.416  -0.433   7.279  1.00  0.00           H  
+HETATM  347  O   HOH B  70      -7.198 -10.088   2.083  1.00  0.00           O  
+HETATM  348  H1  HOH B  70      -7.446 -10.602   2.851  1.00  0.00           H  
+HETATM  349  H2  HOH B  70      -6.442 -10.549   1.718  1.00  0.00           H  
+HETATM  350  O   HOH B  71       7.949 -10.460   2.716  1.00  0.00           O  
+HETATM  351  H1  HOH B  71       8.212 -11.011   3.454  1.00  0.00           H  
+HETATM  352  H2  HOH B  71       7.898  -9.577   3.082  1.00  0.00           H  
+HETATM  353  O   HOH B  72      -0.405   4.742  -5.899  1.00  0.00           O  
+HETATM  354  H1  HOH B  72      -0.754   5.514  -5.454  1.00  0.00           H  
+HETATM  355  H2  HOH B  72       0.441   5.026  -6.245  1.00  0.00           H  
+HETATM  356  O   HOH B  73      -7.610   4.233 -10.748  1.00  0.00           O  
+HETATM  357  H1  HOH B  73      -6.716   3.941 -10.566  1.00  0.00           H  
+HETATM  358  H2  HOH B  73      -7.585   5.180 -10.610  1.00  0.00           H  
+HETATM  359  O   HOH B  74      -5.210  -9.114  -1.016  1.00  0.00           O  
+HETATM  360  H1  HOH B  74      -4.273  -9.231  -1.173  1.00  0.00           H  
+HETATM  361  H2  HOH B  74      -5.603  -9.123  -1.889  1.00  0.00           H  
+HETATM  362  O   HOH B  75       0.275   3.001   6.307  1.00  0.00           O  
+HETATM  363  H1  HOH B  75       0.801   2.554   6.971  1.00  0.00           H  
+HETATM  364  H2  HOH B  75       0.521   2.580   5.484  1.00  0.00           H  
+HETATM  365  O   HOH B  76       2.709  -7.439 -11.450  1.00  0.00           O  
+HETATM  366  H1  HOH B  76       2.792  -6.673 -10.882  1.00  0.00           H  
+HETATM  367  H2  HOH B  76       3.595  -7.797 -11.501  1.00  0.00           H  
+HETATM  368  O   HOH B  77      -6.967  -0.995  -8.864  1.00  0.00           O  
+HETATM  369  H1  HOH B  77      -7.791  -0.537  -9.030  1.00  0.00           H  
+HETATM  370  H2  HOH B  77      -6.291  -0.331  -8.999  1.00  0.00           H  
+HETATM  371  O   HOH B  78       6.990   0.128   3.839  1.00  0.00           O  
+HETATM  372  H1  HOH B  78       6.652   0.895   3.377  1.00  0.00           H  
+HETATM  373  H2  HOH B  78       6.800   0.300   4.761  1.00  0.00           H  
+HETATM  374  O   HOH B  79      -1.376  -1.052  -7.961  1.00  0.00           O  
+HETATM  375  H1  HOH B  79      -1.095  -0.916  -7.056  1.00  0.00           H  
+HETATM  376  H2  HOH B  79      -0.577  -1.307  -8.424  1.00  0.00           H  
+HETATM  377  O   HOH B  80       3.322   7.069   3.555  1.00  0.00           O  
+HETATM  378  H1  HOH B  80       3.676   6.213   3.314  1.00  0.00           H  
+HETATM  379  H2  HOH B  80       3.671   7.668   2.895  1.00  0.00           H  
+HETATM  380  O   HOH B  81      -5.542  -7.204  -5.808  1.00  0.00           O  
+HETATM  381  H1  HOH B  81      -5.760  -7.850  -5.135  1.00  0.00           H  
+HETATM  382  H2  HOH B  81      -4.620  -7.367  -6.007  1.00  0.00           H  
+HETATM  383  O   HOH B  82       8.261   3.477  -8.370  1.00  0.00           O  
+HETATM  384  H1  HOH B  82       8.216   4.277  -8.894  1.00  0.00           H  
+HETATM  385  H2  HOH B  82       7.351   3.192  -8.289  1.00  0.00           H  
+HETATM  386  O   HOH B  83       5.378  -0.734  -7.265  1.00  0.00           O  
+HETATM  387  H1  HOH B  83       6.021  -0.222  -6.775  1.00  0.00           H  
+HETATM  388  H2  HOH B  83       5.367  -1.586  -6.829  1.00  0.00           H  
+HETATM  389  O   HOH B  84      -5.663   6.335  -1.532  1.00  0.00           O  
+HETATM  390  H1  HOH B  84      -5.949   6.398  -0.620  1.00  0.00           H  
+HETATM  391  H2  HOH B  84      -6.375   5.874  -1.975  1.00  0.00           H  
+HETATM  392  O   HOH B  85      -5.244  10.344   2.234  1.00  0.00           O  
+HETATM  393  H1  HOH B  85      -4.790  10.666   3.013  1.00  0.00           H  
+HETATM  394  H2  HOH B  85      -5.196  11.070   1.612  1.00  0.00           H  
+HETATM  395  O   HOH B  86      -4.902   0.840  -9.110  1.00  0.00           O  
+HETATM  396  H1  HOH B  86      -4.523   1.314  -8.370  1.00  0.00           H  
+HETATM  397  H2  HOH B  86      -4.150   0.601  -9.652  1.00  0.00           H  
+HETATM  398  O   HOH B  87       4.391  -5.827  -5.912  1.00  0.00           O  
+HETATM  399  H1  HOH B  87       5.332  -5.902  -5.753  1.00  0.00           H  
+HETATM  400  H2  HOH B  87       4.219  -6.439  -6.629  1.00  0.00           H  
+HETATM  401  O   HOH B  88       4.693  -1.203   7.408  1.00  0.00           O  
+HETATM  402  H1  HOH B  88       4.102  -1.730   7.945  1.00  0.00           H  
+HETATM  403  H2  HOH B  88       4.675  -0.336   7.811  1.00  0.00           H  
+HETATM  404  O   HOH B  89       3.062  -5.419   6.201  1.00  0.00           O  
+HETATM  405  H1  HOH B  89       3.885  -5.036   6.505  1.00  0.00           H  
+HETATM  406  H2  HOH B  89       2.921  -6.171   6.777  1.00  0.00           H  
+HETATM  407  O   HOH B  90      -5.577  -3.265  -8.137  1.00  0.00           O  
+HETATM  408  H1  HOH B  90      -4.652  -3.244  -8.385  1.00  0.00           H  
+HETATM  409  H2  HOH B  90      -5.935  -2.444  -8.473  1.00  0.00           H  
+HETATM  410  O   HOH B  91      -5.824  -3.660   7.544  1.00  0.00           O  
+HETATM  411  H1  HOH B  91      -5.505  -3.369   8.398  1.00  0.00           H  
+HETATM  412  H2  HOH B  91      -5.040  -3.704   6.997  1.00  0.00           H  
+HETATM  413  O   HOH B  92      -6.975  -4.962  -6.611  1.00  0.00           O  
+HETATM  414  H1  HOH B  92      -6.357  -4.412  -7.092  1.00  0.00           H  
+HETATM  415  H2  HOH B  92      -6.445  -5.687  -6.281  1.00  0.00           H  
+HETATM  416  O   HOH B  93       7.139   7.204  10.468  1.00  0.00           O  
+HETATM  417  H1  HOH B  93       6.533   7.942  10.403  1.00  0.00           H  
+HETATM  418  H2  HOH B  93       7.068   6.759   9.623  1.00  0.00           H  
+HETATM  419  O   HOH B  94       6.624   0.600   6.498  1.00  0.00           O  
+HETATM  420  H1  HOH B  94       6.152  -0.227   6.594  1.00  0.00           H  
+HETATM  421  H2  HOH B  94       6.223   1.181   7.145  1.00  0.00           H  
+HETATM  422  O   HOH B  95       4.904   1.364   8.545  1.00  0.00           O  
+HETATM  423  H1  HOH B  95       5.244   2.081   9.080  1.00  0.00           H  
+HETATM  424  H2  HOH B  95       3.953   1.432   8.629  1.00  0.00           H  
+HETATM  425  O   HOH B  96       3.420  -7.526  -7.910  1.00  0.00           O  
+HETATM  426  H1  HOH B  96       3.917  -8.105  -8.488  1.00  0.00           H  
+HETATM  427  H2  HOH B  96       3.178  -6.784  -8.464  1.00  0.00           H  
+HETATM  428  O   HOH B  97      -0.708  -0.378   9.161  1.00  0.00           O  
+HETATM  429  H1  HOH B  97       0.096   0.140   9.139  1.00  0.00           H  
+HETATM  430  H2  HOH B  97      -1.326   0.158   9.660  1.00  0.00           H  
+HETATM  431  O   HOH B  98       6.489  -6.451   7.120  1.00  0.00           O  
+HETATM  432  H1  HOH B  98       6.639  -6.393   8.064  1.00  0.00           H  
+HETATM  433  H2  HOH B  98       6.275  -5.557   6.856  1.00  0.00           H  
+HETATM  434  O   HOH B  99      -0.740   4.764   4.409  1.00  0.00           O  
+HETATM  435  H1  HOH B  99      -0.392   4.297   3.650  1.00  0.00           H  
+HETATM  436  H2  HOH B  99      -0.453   4.247   5.162  1.00  0.00           H  
+HETATM  437  O   HOH B 100       7.196  -2.470   2.989  1.00  0.00           O  
+HETATM  438  H1  HOH B 100       7.019  -1.555   3.207  1.00  0.00           H  
+HETATM  439  H2  HOH B 100       6.804  -2.590   2.124  1.00  0.00           H  
+HETATM  440  O   HOH B 101      -6.665   9.518 -10.509  1.00  0.00           O  
+HETATM  441  H1  HOH B 101      -6.402   9.647  -9.597  1.00  0.00           H  
+HETATM  442  H2  HOH B 101      -7.504   9.974 -10.583  1.00  0.00           H  
+HETATM  443  O   HOH B 102     -10.343   5.429 -10.217  1.00  0.00           O  
+HETATM  444  H1  HOH B 102     -10.271   6.293 -10.623  1.00  0.00           H  
+HETATM  445  H2  HOH B 102      -9.752   4.874 -10.727  1.00  0.00           H  
+HETATM  446  O   HOH B 103      -5.546  -6.196  11.064  1.00  0.00           O  
+HETATM  447  H1  HOH B 103      -5.414  -7.118  10.840  1.00  0.00           H  
+HETATM  448  H2  HOH B 103      -5.713  -6.200  12.007  1.00  0.00           H  
+HETATM  449  O   HOH B 104      -9.558   0.010  -9.123  1.00  0.00           O  
+HETATM  450  H1  HOH B 104     -10.434   0.000  -8.736  1.00  0.00           H  
+HETATM  451  H2  HOH B 104      -9.298   0.931  -9.105  1.00  0.00           H  
+HETATM  452  O   HOH B 105       7.461  -7.964   3.774  1.00  0.00           O  
+HETATM  453  H1  HOH B 105       7.879  -7.120   3.600  1.00  0.00           H  
+HETATM  454  H2  HOH B 105       6.545  -7.832   3.530  1.00  0.00           H  
+HETATM  455  O   HOH B 106      -2.171  -2.792  10.167  1.00  0.00           O  
+HETATM  456  H1  HOH B 106      -1.742  -3.556   9.782  1.00  0.00           H  
+HETATM  457  H2  HOH B 106      -1.757  -2.043   9.739  1.00  0.00           H  
+HETATM  458  O   HOH B 107      -9.865  -4.849   1.616  1.00  0.00           O  
+HETATM  459  H1  HOH B 107      -9.935  -3.972   1.992  1.00  0.00           H  
+HETATM  460  H2  HOH B 107     -10.170  -4.748   0.714  1.00  0.00           H  
+HETATM  461  O   HOH B 108      -2.856  -9.508  -8.520  1.00  0.00           O  
+HETATM  462  H1  HOH B 108      -3.555  -9.959  -8.994  1.00  0.00           H  
+HETATM  463  H2  HOH B 108      -2.414  -8.983  -9.187  1.00  0.00           H  
+HETATM  464  O   HOH B 109      -0.928  -8.979   9.784  1.00  0.00           O  
+HETATM  465  H1  HOH B 109      -0.443  -8.235  10.143  1.00  0.00           H  
+HETATM  466  H2  HOH B 109      -0.272  -9.670   9.691  1.00  0.00           H  
+HETATM  467  O   HOH B 110      -7.999  -9.346  10.292  1.00  0.00           O  
+HETATM  468  H1  HOH B 110      -7.058  -9.181  10.357  1.00  0.00           H  
+HETATM  469  H2  HOH B 110      -8.403  -8.628  10.780  1.00  0.00           H  
+HETATM  470  O   HOH B 111      -4.291   3.287  -4.626  1.00  0.00           O  
+HETATM  471  H1  HOH B 111      -4.948   2.592  -4.626  1.00  0.00           H  
+HETATM  472  H2  HOH B 111      -4.186   3.519  -3.703  1.00  0.00           H  
+HETATM  473  O   HOH B 112      -0.095  -0.330   5.159  1.00  0.00           O  
+HETATM  474  H1  HOH B 112       0.624  -0.684   5.683  1.00  0.00           H  
+HETATM  475  H2  HOH B 112       0.297   0.396   4.673  1.00  0.00           H  
+HETATM  476  O   HOH B 113      -4.986  -3.533  10.177  1.00  0.00           O  
+HETATM  477  H1  HOH B 113      -4.989  -4.403  10.576  1.00  0.00           H  
+HETATM  478  H2  HOH B 113      -4.086  -3.224  10.282  1.00  0.00           H  
+HETATM  479  O   HOH B 114       1.025   1.147  -8.056  1.00  0.00           O  
+HETATM  480  H1  HOH B 114       1.583   1.835  -8.419  1.00  0.00           H  
+HETATM  481  H2  HOH B 114       0.305   1.068  -8.681  1.00  0.00           H  
+HETATM  482  O   HOH B 115      -4.268  -1.205   5.953  1.00  0.00           O  
+HETATM  483  H1  HOH B 115      -3.525  -0.647   6.181  1.00  0.00           H  
+HETATM  484  H2  HOH B 115      -3.945  -2.098   6.072  1.00  0.00           H  
+HETATM  485  O   HOH B 116      -4.695   1.855  11.630  1.00  0.00           O  
+HETATM  486  H1  HOH B 116      -4.436   2.569  11.047  1.00  0.00           H  
+HETATM  487  H2  HOH B 116      -3.910   1.313  11.708  1.00  0.00           H  
+HETATM  488  O   HOH B 117       7.289  -2.891  -9.164  1.00  0.00           O  
+HETATM  489  H1  HOH B 117       7.787  -2.943  -8.348  1.00  0.00           H  
+HETATM  490  H2  HOH B 117       7.321  -1.965  -9.406  1.00  0.00           H  
+HETATM  491  O   HOH B 118      -6.969   5.307  -5.534  1.00  0.00           O  
+HETATM  492  H1  HOH B 118      -6.100   5.707  -5.554  1.00  0.00           H  
+HETATM  493  H2  HOH B 118      -6.882   4.517  -6.067  1.00  0.00           H  
+HETATM  494  O   HOH B 119      -5.552  -6.711   4.948  1.00  0.00           O  
+HETATM  495  H1  HOH B 119      -5.409  -5.775   4.810  1.00  0.00           H  
+HETATM  496  H2  HOH B 119      -4.673  -7.075   5.058  1.00  0.00           H  
+HETATM  497  O   HOH B 120       2.544   3.931  -4.415  1.00  0.00           O  
+HETATM  498  H1  HOH B 120       2.008   3.160  -4.599  1.00  0.00           H  
+HETATM  499  H2  HOH B 120       2.788   3.839  -3.494  1.00  0.00           H  
+HETATM  500  O   HOH B 121       4.080 -10.165   1.896  1.00  0.00           O  
+HETATM  501  H1  HOH B 121       4.853 -10.364   1.367  1.00  0.00           H  
+HETATM  502  H2  HOH B 121       4.332  -9.397   2.409  1.00  0.00           H  
+HETATM  503  O   HOH B 122      -7.734  -0.061   9.781  1.00  0.00           O  
+HETATM  504  H1  HOH B 122      -7.600   0.672  10.382  1.00  0.00           H  
+HETATM  505  H2  HOH B 122      -7.061   0.054   9.110  1.00  0.00           H  
+HETATM  506  O   HOH B 123       3.894  11.747  -1.937  1.00  0.00           O  
+HETATM  507  H1  HOH B 123       4.724  11.327  -2.160  1.00  0.00           H  
+HETATM  508  H2  HOH B 123       3.978  12.639  -2.275  1.00  0.00           H  
+HETATM  509  O   HOH B 124       7.179   4.872  11.912  1.00  0.00           O  
+HETATM  510  H1  HOH B 124       7.450   5.080  12.806  1.00  0.00           H  
+HETATM  511  H2  HOH B 124       7.214   5.709  11.449  1.00  0.00           H  
+HETATM  512  O   HOH B 125      -2.437   3.858 -10.596  1.00  0.00           O  
+HETATM  513  H1  HOH B 125      -1.689   3.276 -10.734  1.00  0.00           H  
+HETATM  514  H2  HOH B 125      -2.309   4.207  -9.714  1.00  0.00           H  
+HETATM  515  O   HOH B 126      -9.389  -2.095   7.783  1.00  0.00           O  
+HETATM  516  H1  HOH B 126      -9.908  -1.339   8.058  1.00  0.00           H  
+HETATM  517  H2  HOH B 126      -8.869  -2.323   8.554  1.00  0.00           H  
+HETATM  518  O   HOH B 127       1.810   8.202  -9.416  1.00  0.00           O  
+HETATM  519  H1  HOH B 127       0.900   8.146  -9.709  1.00  0.00           H  
+HETATM  520  H2  HOH B 127       2.258   7.498  -9.885  1.00  0.00           H  
+HETATM  521  O   HOH B 128       3.175   4.362   9.161  1.00  0.00           O  
+HETATM  522  H1  HOH B 128       4.044   4.080   9.447  1.00  0.00           H  
+HETATM  523  H2  HOH B 128       2.740   3.555   8.885  1.00  0.00           H  
+HETATM  524  O   HOH B 129       1.063  -9.309 -10.267  1.00  0.00           O  
+HETATM  525  H1  HOH B 129       1.725  -9.923  -9.949  1.00  0.00           H  
+HETATM  526  H2  HOH B 129       1.559  -8.659 -10.765  1.00  0.00           H  
+HETATM  527  O   HOH B 130     -10.686  -6.615   7.868  1.00  0.00           O  
+HETATM  528  H1  HOH B 130     -11.607  -6.423   8.044  1.00  0.00           H  
+HETATM  529  H2  HOH B 130     -10.204  -6.032   8.455  1.00  0.00           H  
+HETATM  530  O   HOH B 131       0.864   7.024   4.781  1.00  0.00           O  
+HETATM  531  H1  HOH B 131       0.427   6.179   4.673  1.00  0.00           H  
+HETATM  532  H2  HOH B 131       1.733   6.895   4.401  1.00  0.00           H  
+HETATM  533  O   HOH B 132     -11.705  -6.858  -0.803  1.00  0.00           O  
+HETATM  534  H1  HOH B 132     -11.377  -6.844  -1.702  1.00  0.00           H  
+HETATM  535  H2  HOH B 132     -12.303  -6.112  -0.754  1.00  0.00           H  
+HETATM  536  O   HOH B 133      -2.010   8.183   7.532  1.00  0.00           O  
+HETATM  537  H1  HOH B 133      -1.376   7.764   8.114  1.00  0.00           H  
+HETATM  538  H2  HOH B 133      -2.778   7.612   7.562  1.00  0.00           H  
+HETATM  539  O   HOH B 134      -9.701   6.047  -1.331  1.00  0.00           O  
+HETATM  540  H1  HOH B 134      -9.329   6.860  -0.990  1.00  0.00           H  
+HETATM  541  H2  HOH B 134      -9.019   5.690  -1.899  1.00  0.00           H  
+HETATM  542  O   HOH B 135       0.623   2.152  -5.514  1.00  0.00           O  
+HETATM  543  H1  HOH B 135       0.821   1.857  -6.403  1.00  0.00           H  
+HETATM  544  H2  HOH B 135       0.141   2.970  -5.634  1.00  0.00           H  
+HETATM  545  O   HOH B 136      -9.927  -7.731   1.054  1.00  0.00           O  
+HETATM  546  H1  HOH B 136     -10.645  -7.567   0.443  1.00  0.00           H  
+HETATM  547  H2  HOH B 136      -9.840  -6.914   1.546  1.00  0.00           H  
+HETATM  548  O   HOH B 137      -0.307   6.795   9.237  1.00  0.00           O  
+HETATM  549  H1  HOH B 137      -0.490   5.920   8.894  1.00  0.00           H  
+HETATM  550  H2  HOH B 137       0.361   6.654   9.908  1.00  0.00           H  
+HETATM  551  O   HOH B 138       0.610  -4.462  -8.609  1.00  0.00           O  
+HETATM  552  H1  HOH B 138       0.083  -4.943  -9.247  1.00  0.00           H  
+HETATM  553  H2  HOH B 138       0.326  -4.801  -7.759  1.00  0.00           H  
+HETATM  554  O   HOH B 139      -1.830   6.956  -4.906  1.00  0.00           O  
+HETATM  555  H1  HOH B 139      -2.620   6.573  -5.288  1.00  0.00           H  
+HETATM  556  H2  HOH B 139      -2.154   7.645  -4.326  1.00  0.00           H  
+HETATM  557  O   HOH B 140       0.257  -5.386  -6.059  1.00  0.00           O  
+HETATM  558  H1  HOH B 140       0.907  -5.280  -5.364  1.00  0.00           H  
+HETATM  559  H2  HOH B 140      -0.271  -6.134  -5.781  1.00  0.00           H  
+HETATM  560  O   HOH B 141     -11.715   8.495  -7.381  1.00  0.00           O  
+HETATM  561  H1  HOH B 141     -10.812   8.669  -7.646  1.00  0.00           H  
+HETATM  562  H2  HOH B 141     -11.855   7.573  -7.597  1.00  0.00           H  
+HETATM  563  O   HOH B 142       5.053   8.938   9.711  1.00  0.00           O  
+HETATM  564  H1  HOH B 142       4.385   9.537  10.045  1.00  0.00           H  
+HETATM  565  H2  HOH B 142       4.557   8.226   9.307  1.00  0.00           H  
+HETATM  566  O   HOH B 143      -6.033   9.274   5.485  1.00  0.00           O  
+HETATM  567  H1  HOH B 143      -5.294   9.794   5.168  1.00  0.00           H  
+HETATM  568  H2  HOH B 143      -5.709   8.373   5.485  1.00  0.00           H  
+HETATM  569  O   HOH B 144      -6.683   9.963  -5.065  1.00  0.00           O  
+HETATM  570  H1  HOH B 144      -6.083   9.585  -4.422  1.00  0.00           H  
+HETATM  571  H2  HOH B 144      -7.541   9.611  -4.830  1.00  0.00           H  
+HETATM  572  O   HOH B 145      -9.308   6.465  -6.342  1.00  0.00           O  
+HETATM  573  H1  HOH B 145      -9.737   6.601  -5.497  1.00  0.00           H  
+HETATM  574  H2  HOH B 145      -8.477   6.044  -6.125  1.00  0.00           H  
+HETATM  575  O   HOH B 146      -5.353   5.757  -8.395  1.00  0.00           O  
+HETATM  576  H1  HOH B 146      -6.111   6.178  -8.800  1.00  0.00           H  
+HETATM  577  H2  HOH B 146      -5.239   4.943  -8.886  1.00  0.00           H  
+HETATM  578  O   HOH B 147       3.837   6.895   8.273  1.00  0.00           O  
+HETATM  579  H1  HOH B 147       3.593   6.014   8.557  1.00  0.00           H  
+HETATM  580  H2  HOH B 147       3.045   7.243   7.864  1.00  0.00           H  
+HETATM  581  O   HOH B 148      -3.542  10.001  -8.066  1.00  0.00           O  
+HETATM  582  H1  HOH B 148      -3.043  10.475  -8.731  1.00  0.00           H  
+HETATM  583  H2  HOH B 148      -3.129  10.244  -7.237  1.00  0.00           H  
+HETATM  584  O   HOH B 149      -1.900   9.236   4.971  1.00  0.00           O  
+HETATM  585  H1  HOH B 149      -1.797   8.945   5.877  1.00  0.00           H  
+HETATM  586  H2  HOH B 149      -1.955   8.425   4.464  1.00  0.00           H  
+HETATM  587  O   HOH B 150      -8.482   8.174  -0.048  1.00  0.00           O  
+HETATM  588  H1  HOH B 150      -9.036   8.404   0.698  1.00  0.00           H  
+HETATM  589  H2  HOH B 150      -7.745   7.701   0.337  1.00  0.00           H  
+HETATM  590  O   HOH B 151      -8.680   2.626  -8.719  1.00  0.00           O  
+HETATM  591  H1  HOH B 151      -8.427   3.173  -9.462  1.00  0.00           H  
+HETATM  592  H2  HOH B 151      -7.956   2.713  -8.099  1.00  0.00           H  
+HETATM  593  O   HOH B 152      -7.679   5.010  -2.888  1.00  0.00           O  
+HETATM  594  H1  HOH B 152      -7.471   5.206  -3.801  1.00  0.00           H  
+HETATM  595  H2  HOH B 152      -7.733   4.055  -2.854  1.00  0.00           H  
+HETATM  596  O   HOH B 153     -11.486   5.578  -7.772  1.00  0.00           O  
+HETATM  597  H1  HOH B 153     -10.700   5.848  -7.297  1.00  0.00           H  
+HETATM  598  H2  HOH B 153     -11.201   5.498  -8.682  1.00  0.00           H  
+HETATM  599  O   HOH B 154      -0.273  -8.811  -2.506  1.00  0.00           O  
+HETATM  600  H1  HOH B 154       0.370  -9.444  -2.826  1.00  0.00           H  
+HETATM  601  H2  HOH B 154       0.091  -8.497  -1.679  1.00  0.00           H  
+HETATM  602  O   HOH B 155      -0.905   8.295  -9.907  1.00  0.00           O  
+HETATM  603  H1  HOH B 155      -1.565   7.869  -9.359  1.00  0.00           H  
+HETATM  604  H2  HOH B 155      -1.221   8.173 -10.802  1.00  0.00           H  
+HETATM  605  O   HOH B 156     -10.943   2.866  -7.169  1.00  0.00           O  
+HETATM  606  H1  HOH B 156     -11.283   3.749  -7.315  1.00  0.00           H  
+HETATM  607  H2  HOH B 156     -10.171   2.810  -7.731  1.00  0.00           H  
+HETATM  608  O   HOH B 157      -4.062   2.260   6.713  1.00  0.00           O  
+HETATM  609  H1  HOH B 157      -3.982   2.722   7.547  1.00  0.00           H  
+HETATM  610  H2  HOH B 157      -3.366   1.603   6.735  1.00  0.00           H  
+HETATM  611  O   HOH B 158      -7.791  10.144  -1.843  1.00  0.00           O  
+HETATM  612  H1  HOH B 158      -8.044   9.548  -1.138  1.00  0.00           H  
+HETATM  613  H2  HOH B 158      -8.365   9.910  -2.572  1.00  0.00           H  
+HETATM  614  O   HOH B 159      -7.761   9.833   3.364  1.00  0.00           O  
+HETATM  615  H1  HOH B 159      -7.056   9.959   2.729  1.00  0.00           H  
+HETATM  616  H2  HOH B 159      -7.330   9.454   4.129  1.00  0.00           H  
+HETATM  617  O   HOH B 160       4.926  -8.853  -9.909  1.00  0.00           O  
+HETATM  618  H1  HOH B 160       5.433  -9.016 -10.705  1.00  0.00           H  
+HETATM  619  H2  HOH B 160       4.379  -9.632  -9.809  1.00  0.00           H  
+HETATM  620  O   HOH B 161     -11.426   3.929   3.116  1.00  0.00           O  
+HETATM  621  H1  HOH B 161     -12.371   3.871   3.259  1.00  0.00           H  
+HETATM  622  H2  HOH B 161     -11.320   4.657   2.504  1.00  0.00           H  
+HETATM  623  O   HOH B 162      -1.142  -8.063   2.413  1.00  0.00           O  
+HETATM  624  H1  HOH B 162      -0.777  -8.158   3.293  1.00  0.00           H  
+HETATM  625  H2  HOH B 162      -0.977  -7.148   2.183  1.00  0.00           H  
+HETATM  626  O   HOH B 163      -8.245   6.175   5.286  1.00  0.00           O  
+HETATM  627  H1  HOH B 163      -8.671   6.561   6.051  1.00  0.00           H  
+HETATM  628  H2  HOH B 163      -7.308   6.261   5.463  1.00  0.00           H  
+HETATM  629  O   HOH B 164      -9.172   9.221  -4.095  1.00  0.00           O  
+HETATM  630  H1  HOH B 164      -9.563   8.351  -4.012  1.00  0.00           H  
+HETATM  631  H2  HOH B 164      -9.863   9.758  -4.483  1.00  0.00           H  
+HETATM  632  O   HOH B 165       3.154  10.031   7.105  1.00  0.00           O  
+HETATM  633  H1  HOH B 165       3.745   9.637   6.463  1.00  0.00           H  
+HETATM  634  H2  HOH B 165       2.446   9.394   7.202  1.00  0.00           H  
+HETATM  635  O   HOH B 166      -5.431   8.850  -2.782  1.00  0.00           O  
+HETATM  636  H1  HOH B 166      -6.112   9.320  -2.301  1.00  0.00           H  
+HETATM  637  H2  HOH B 166      -5.432   7.971  -2.403  1.00  0.00           H  
+HETATM  638  O   HOH B 167      -2.175   4.694  -7.998  1.00  0.00           O  
+HETATM  639  H1  HOH B 167      -2.347   5.629  -8.108  1.00  0.00           H  
+HETATM  640  H2  HOH B 167      -1.519   4.651  -7.302  1.00  0.00           H  
+HETATM  641  O   HOH B 168      -0.161  -9.789  -7.808  1.00  0.00           O  
+HETATM  642  H1  HOH B 168      -1.100  -9.951  -7.900  1.00  0.00           H  
+HETATM  643  H2  HOH B 168       0.155  -9.691  -8.706  1.00  0.00           H  
+HETATM  644  O   HOH B 169      -9.095 -10.646  -7.684  1.00  0.00           O  
+HETATM  645  H1  HOH B 169      -8.255 -10.929  -7.324  1.00  0.00           H  
+HETATM  646  H2  HOH B 169      -9.733 -10.867  -7.006  1.00  0.00           H  
+HETATM  647  O   HOH B 170      -2.738   9.069  -3.432  1.00  0.00           O  
+HETATM  648  H1  HOH B 170      -3.685   9.024  -3.295  1.00  0.00           H  
+HETATM  649  H2  HOH B 170      -2.414   9.584  -2.693  1.00  0.00           H  
+HETATM  650  O   HOH B 171      -4.663   7.660   2.784  1.00  0.00           O  
+HETATM  651  H1  HOH B 171      -3.722   7.488   2.827  1.00  0.00           H  
+HETATM  652  H2  HOH B 171      -4.728   8.567   2.486  1.00  0.00           H  
+HETATM  653  O   HOH B 172       1.316 -10.097   1.714  1.00  0.00           O  
+HETATM  654  H1  HOH B 172       2.247 -10.298   1.809  1.00  0.00           H  
+HETATM  655  H2  HOH B 172       0.937 -10.309   2.568  1.00  0.00           H  
+HETATM  656  O   HOH B 173       2.125   9.747   0.994  1.00  0.00           O  
+HETATM  657  H1  HOH B 173       1.460   9.571   1.661  1.00  0.00           H  
+HETATM  658  H2  HOH B 173       2.949   9.483   1.402  1.00  0.00           H  
+HETATM  659  O   HOH B 174      -6.299 -12.041   6.853  1.00  0.00           O  
+HETATM  660  H1  HOH B 174      -6.160 -12.978   6.713  1.00  0.00           H  
+HETATM  661  H2  HOH B 174      -6.757 -11.990   7.692  1.00  0.00           H  
+HETATM  662  O   HOH B 175       4.699   1.031 -10.368  1.00  0.00           O  
+HETATM  663  H1  HOH B 175       4.207   1.835 -10.535  1.00  0.00           H  
+HETATM  664  H2  HOH B 175       4.040   0.404 -10.072  1.00  0.00           H  
+HETATM  665  O   HOH B 176      -2.152   1.596  10.344  1.00  0.00           O  
+HETATM  666  H1  HOH B 176      -1.410   2.115  10.654  1.00  0.00           H  
+HETATM  667  H2  HOH B 176      -2.749   2.237   9.958  1.00  0.00           H  
+HETATM  668  O   HOH B 177       7.644   2.423  -4.449  1.00  0.00           O  
+HETATM  669  H1  HOH B 177       7.773   3.352  -4.640  1.00  0.00           H  
+HETATM  670  H2  HOH B 177       7.467   2.393  -3.509  1.00  0.00           H  
+HETATM  671  O   HOH B 178      -5.379   6.565   5.198  1.00  0.00           O  
+HETATM  672  H1  HOH B 178      -5.255   6.878   4.303  1.00  0.00           H  
+HETATM  673  H2  HOH B 178      -4.819   5.791   5.262  1.00  0.00           H  
+HETATM  674  O   HOH B 179      -5.655  -7.024 -10.069  1.00  0.00           O  
+HETATM  675  H1  HOH B 179      -4.981  -6.545  -9.586  1.00  0.00           H  
+HETATM  676  H2  HOH B 179      -5.913  -7.734  -9.480  1.00  0.00           H  
+HETATM  677  O   HOH B 180       7.364   2.400  -1.724  1.00  0.00           O  
+HETATM  678  H1  HOH B 180       6.515   2.303  -1.292  1.00  0.00           H  
+HETATM  679  H2  HOH B 180       7.873   2.952  -1.130  1.00  0.00           H  
+HETATM  680  O   HOH B 181     -10.655   5.953   1.391  1.00  0.00           O  
+HETATM  681  H1  HOH B 181     -10.636   6.868   1.669  1.00  0.00           H  
+HETATM  682  H2  HOH B 181     -10.604   5.991   0.435  1.00  0.00           H  
+HETATM  683  O   HOH B 182       0.302   9.099   3.035  1.00  0.00           O  
+HETATM  684  H1  HOH B 182      -0.342   9.610   3.524  1.00  0.00           H  
+HETATM  685  H2  HOH B 182       0.632   8.461   3.668  1.00  0.00           H  
+HETATM  686  O   HOH B 183       0.160   9.035  -4.783  1.00  0.00           O  
+HETATM  687  H1  HOH B 183       0.718   8.845  -5.538  1.00  0.00           H  
+HETATM  688  H2  HOH B 183      -0.459   8.305  -4.752  1.00  0.00           H  
+HETATM  689  O   HOH B 184      -8.035  -6.237  -8.789  1.00  0.00           O  
+HETATM  690  H1  HOH B 184      -7.276  -6.337  -9.364  1.00  0.00           H  
+HETATM  691  H2  HOH B 184      -7.718  -5.698  -8.065  1.00  0.00           H  
+HETATM  692  O   HOH B 185       5.373  11.348  -7.528  1.00  0.00           O  
+HETATM  693  H1  HOH B 185       4.815  11.944  -7.028  1.00  0.00           H  
+HETATM  694  H2  HOH B 185       6.116  11.887  -7.800  1.00  0.00           H  
+HETATM  695  O   HOH B 186     -11.820  -8.699  -5.105  1.00  0.00           O  
+HETATM  696  H1  HOH B 186     -11.377  -9.538  -5.231  1.00  0.00           H  
+HETATM  697  H2  HOH B 186     -12.704  -8.934  -4.822  1.00  0.00           H  
+HETATM  698  O   HOH B 187       3.153  11.256   9.606  1.00  0.00           O  
+HETATM  699  H1  HOH B 187       2.943  10.771   8.808  1.00  0.00           H  
+HETATM  700  H2  HOH B 187       3.939  11.755   9.385  1.00  0.00           H  
+HETATM  701  O   HOH B 188      -6.975   3.184   8.681  1.00  0.00           O  
+HETATM  702  H1  HOH B 188      -7.111   2.724   9.510  1.00  0.00           H  
+HETATM  703  H2  HOH B 188      -6.039   3.384   8.669  1.00  0.00           H  
+HETATM  704  O   HOH B 189       0.125   3.132  10.704  1.00  0.00           O  
+HETATM  705  H1  HOH B 189       0.774   2.566  10.286  1.00  0.00           H  
+HETATM  706  H2  HOH B 189      -0.255   3.635   9.984  1.00  0.00           H  
+HETATM  707  O   HOH B 190       1.500   5.574  10.940  1.00  0.00           O  
+HETATM  708  H1  HOH B 190       1.027   4.789  11.216  1.00  0.00           H  
+HETATM  709  H2  HOH B 190       2.168   5.251  10.334  1.00  0.00           H  
+HETATM  710  O   HOH B 191      -7.370   6.892 -10.040  1.00  0.00           O  
+HETATM  711  H1  HOH B 191      -8.290   7.134 -10.153  1.00  0.00           H  
+HETATM  712  H2  HOH B 191      -6.882   7.670 -10.310  1.00  0.00           H  
+HETATM  713  O   HOH B 192      -1.951   7.067   3.221  1.00  0.00           O  
+HETATM  714  H1  HOH B 192      -1.679   6.235   3.610  1.00  0.00           H  
+HETATM  715  H2  HOH B 192      -1.176   7.376   2.752  1.00  0.00           H  
+HETATM  716  O   HOH B 193      -3.323  -8.604   8.504  1.00  0.00           O  
+HETATM  717  H1  HOH B 193      -3.176  -7.713   8.187  1.00  0.00           H  
+HETATM  718  H2  HOH B 193      -2.499  -8.849   8.923  1.00  0.00           H  
+HETATM  719  O   HOH B 194      -6.233   9.601  -7.747  1.00  0.00           O  
+HETATM  720  H1  HOH B 194      -5.294   9.725  -7.885  1.00  0.00           H  
+HETATM  721  H2  HOH B 194      -6.353   9.707  -6.803  1.00  0.00           H  
+HETATM  722  O   HOH B 195      -9.264  10.478  -9.943  1.00  0.00           O  
+HETATM  723  H1  HOH B 195      -9.252   9.955  -9.142  1.00  0.00           H  
+HETATM  724  H2  HOH B 195      -9.478  11.364  -9.649  1.00  0.00           H  
+HETATM  725  O   HOH B 196      -8.919   7.819  10.226  1.00  0.00           O  
+HETATM  726  H1  HOH B 196      -8.728   6.883  10.161  1.00  0.00           H  
+HETATM  727  H2  HOH B 196      -8.062   8.243  10.183  1.00  0.00           H  
+HETATM  728  O   HOH B 197       1.290 -10.613   9.419  1.00  0.00           O  
+HETATM  729  H1  HOH B 197       1.847 -11.353   9.660  1.00  0.00           H  
+HETATM  730  H2  HOH B 197       1.903  -9.898   9.248  1.00  0.00           H  
+HETATM  731  O   HOH B 198      -4.385   6.769   7.858  1.00  0.00           O  
+HETATM  732  H1  HOH B 198      -4.786   6.655   6.996  1.00  0.00           H  
+HETATM  733  H2  HOH B 198      -4.253   5.878   8.181  1.00  0.00           H  
+HETATM  734  O   HOH B 199       6.459   5.856   8.146  1.00  0.00           O  
+HETATM  735  H1  HOH B 199       6.898   5.773   7.300  1.00  0.00           H  
+HETATM  736  H2  HOH B 199       5.634   6.298   7.946  1.00  0.00           H  
+HETATM  737  O   HOH B 200       0.807  -9.819   6.712  1.00  0.00           O  
+HETATM  738  H1  HOH B 200       0.653 -10.450   7.415  1.00  0.00           H  
+HETATM  739  H2  HOH B 200       1.427  -9.191   7.083  1.00  0.00           H  
+HETATM  740  O   HOH B 201      -3.443   9.753   9.312  1.00  0.00           O  
+HETATM  741  H1  HOH B 201      -2.834   9.437   8.645  1.00  0.00           H  
+HETATM  742  H2  HOH B 201      -3.148  10.643   9.505  1.00  0.00           H  
+HETATM  743  O   HOH B 202       4.396  -3.131  -9.147  1.00  0.00           O  
+HETATM  744  H1  HOH B 202       5.350  -3.080  -9.208  1.00  0.00           H  
+HETATM  745  H2  HOH B 202       4.097  -2.236  -9.306  1.00  0.00           H  
+HETATM  746  O   HOH B 203       1.669   7.685  -6.699  1.00  0.00           O  
+HETATM  747  H1  HOH B 203       1.707   8.128  -7.547  1.00  0.00           H  
+HETATM  748  H2  HOH B 203       1.878   6.772  -6.895  1.00  0.00           H  
+HETATM  749  O   HOH B 204      -3.955  -8.917 -11.276  1.00  0.00           O  
+HETATM  750  H1  HOH B 204      -3.036  -8.670 -11.171  1.00  0.00           H  
+HETATM  751  H2  HOH B 204      -4.444  -8.193 -10.885  1.00  0.00           H  
+HETATM  752  O   HOH B 205      -7.629 -11.951   9.309  1.00  0.00           O  
+HETATM  753  H1  HOH B 205      -7.720 -11.098   9.733  1.00  0.00           H  
+HETATM  754  H2  HOH B 205      -8.528 -12.252   9.180  1.00  0.00           H  
+HETATM  755  O   HOH B 206       5.733  -5.206   2.308  1.00  0.00           O  
+HETATM  756  H1  HOH B 206       5.768  -4.440   1.735  1.00  0.00           H  
+HETATM  757  H2  HOH B 206       4.855  -5.181   2.688  1.00  0.00           H  
+HETATM  758  O   HOH B 207      10.482  -3.139   1.984  1.00  0.00           O  
+HETATM  759  H1  HOH B 207      10.465  -2.226   1.696  1.00  0.00           H  
+HETATM  760  H2  HOH B 207      10.669  -3.638   1.189  1.00  0.00           H  
+HETATM  761  O   HOH B 208      10.945  -4.299  -0.635  1.00  0.00           O  
+HETATM  762  H1  HOH B 208      10.444  -3.974  -1.383  1.00  0.00           H  
+HETATM  763  H2  HOH B 208      11.846  -4.028  -0.813  1.00  0.00           H  
+HETATM  764  O   HOH B 209      -8.837  -6.244   5.814  1.00  0.00           O  
+HETATM  765  H1  HOH B 209      -8.632  -5.310   5.864  1.00  0.00           H  
+HETATM  766  H2  HOH B 209      -9.594  -6.355   6.390  1.00  0.00           H  
+HETATM  767  O   HOH B 210       7.012  -0.173  -9.452  1.00  0.00           O  
+HETATM  768  H1  HOH B 210       6.468   0.257 -10.112  1.00  0.00           H  
+HETATM  769  H2  HOH B 210       6.430  -0.286  -8.700  1.00  0.00           H  
+HETATM  770  O   HOH B 211       6.061  -7.294   0.554  1.00  0.00           O  
+HETATM  771  H1  HOH B 211       6.367  -6.796  -0.204  1.00  0.00           H  
+HETATM  772  H2  HOH B 211       6.053  -6.660   1.271  1.00  0.00           H  
+HETATM  773  O   HOH B 212       2.973  -5.428  -9.628  1.00  0.00           O  
+HETATM  774  H1  HOH B 212       2.135  -5.052  -9.358  1.00  0.00           H  
+HETATM  775  H2  HOH B 212       3.585  -4.691  -9.607  1.00  0.00           H  
+HETATM  776  O   HOH B 213     -10.006   8.543   2.200  1.00  0.00           O  
+HETATM  777  H1  HOH B 213     -10.853   8.661   2.630  1.00  0.00           H  
+HETATM  778  H2  HOH B 213      -9.393   9.046   2.736  1.00  0.00           H  
+HETATM  779  O   HOH B 214       1.326  -1.268   7.383  1.00  0.00           O  
+HETATM  780  H1  HOH B 214       0.524  -1.174   7.897  1.00  0.00           H  
+HETATM  781  H2  HOH B 214       1.829  -0.477   7.577  1.00  0.00           H  
+HETATM  782  O   HOH B 215       6.249  10.467  -2.549  1.00  0.00           O  
+HETATM  783  H1  HOH B 215       7.018  11.024  -2.424  1.00  0.00           H  
+HETATM  784  H2  HOH B 215       6.484   9.893  -3.278  1.00  0.00           H  
+HETATM  785  O   HOH B 216       2.693  -3.386  -6.945  1.00  0.00           O  
+HETATM  786  H1  HOH B 216       3.328  -3.318  -7.658  1.00  0.00           H  
+HETATM  787  H2  HOH B 216       1.879  -3.650  -7.373  1.00  0.00           H  
+HETATM  788  O   HOH B 217      -5.504  -9.333   6.925  1.00  0.00           O  
+HETATM  789  H1  HOH B 217      -4.686  -9.222   7.408  1.00  0.00           H  
+HETATM  790  H2  HOH B 217      -5.645 -10.280   6.905  1.00  0.00           H  
+HETATM  791  O   HOH B 218      -2.791  -6.036   7.559  1.00  0.00           O  
+HETATM  792  H1  HOH B 218      -3.096  -5.243   7.118  1.00  0.00           H  
+HETATM  793  H2  HOH B 218      -2.114  -5.729   8.163  1.00  0.00           H  
+HETATM  794  O   HOH B 219       7.816   5.305   5.794  1.00  0.00           O  
+HETATM  795  H1  HOH B 219       7.446   5.043   4.951  1.00  0.00           H  
+HETATM  796  H2  HOH B 219       8.265   4.522   6.113  1.00  0.00           H  
+HETATM  797  O   HOH B 220     -10.144  -8.107 -10.131  1.00  0.00           O  
+HETATM  798  H1  HOH B 220     -10.366  -7.182 -10.237  1.00  0.00           H  
+HETATM  799  H2  HOH B 220      -9.974  -8.417 -11.020  1.00  0.00           H  
+HETATM  800  O   HOH B 221       7.659   0.309  -6.133  1.00  0.00           O  
+HETATM  801  H1  HOH B 221       7.622   1.072  -5.557  1.00  0.00           H  
+HETATM  802  H2  HOH B 221       8.326   0.530  -6.783  1.00  0.00           H  
+HETATM  803  O   HOH B 222     -10.202   1.683  -4.763  1.00  0.00           O  
+HETATM  804  H1  HOH B 222     -10.519   2.234  -5.478  1.00  0.00           H  
+HETATM  805  H2  HOH B 222     -10.211   0.795  -5.122  1.00  0.00           H  
+HETATM  806  O   HOH B 223       7.735   5.899  -9.517  1.00  0.00           O  
+HETATM  807  H1  HOH B 223       6.797   6.028  -9.379  1.00  0.00           H  
+HETATM  808  H2  HOH B 223       8.128   6.745  -9.302  1.00  0.00           H  
+HETATM  809  O   HOH B 224       7.445 -10.136  -2.138  1.00  0.00           O  
+HETATM  810  H1  HOH B 224       6.986 -10.098  -1.299  1.00  0.00           H  
+HETATM  811  H2  HOH B 224       7.979 -10.929  -2.084  1.00  0.00           H  
+HETATM  812  O   HOH B 225       8.848  -5.674   0.461  1.00  0.00           O  
+HETATM  813  H1  HOH B 225       9.636  -5.270   0.098  1.00  0.00           H  
+HETATM  814  H2  HOH B 225       8.214  -5.649  -0.256  1.00  0.00           H  
+HETATM  815  O   HOH B 226      11.468   8.518   3.250  1.00  0.00           O  
+HETATM  816  H1  HOH B 226      11.097   8.061   4.005  1.00  0.00           H  
+HETATM  817  H2  HOH B 226      10.709   8.766   2.723  1.00  0.00           H  
+HETATM  818  O   HOH B 227      -9.650  -1.123  -0.407  1.00  0.00           O  
+HETATM  819  H1  HOH B 227      -8.992  -0.459  -0.200  1.00  0.00           H  
+HETATM  820  H2  HOH B 227     -10.019  -0.842  -1.245  1.00  0.00           H  
+HETATM  821  O   HOH B 228       8.899  11.557  -1.548  1.00  0.00           O  
+HETATM  822  H1  HOH B 228       9.362  12.060  -0.878  1.00  0.00           H  
+HETATM  823  H2  HOH B 228       8.735  10.707  -1.140  1.00  0.00           H  
+HETATM  824  O   HOH B 229     -10.510  -6.963  -3.318  1.00  0.00           O  
+HETATM  825  H1  HOH B 229     -10.986  -7.583  -3.870  1.00  0.00           H  
+HETATM  826  H2  HOH B 229     -10.185  -6.300  -3.928  1.00  0.00           H  
+HETATM  827  O   HOH B 230      -5.037 -11.262   0.853  1.00  0.00           O  
+HETATM  828  H1  HOH B 230      -4.177 -10.891   1.051  1.00  0.00           H  
+HETATM  829  H2  HOH B 230      -5.309 -10.821   0.049  1.00  0.00           H  
+HETATM  830  O   HOH B 231      -0.444  -5.648 -10.970  1.00  0.00           O  
+HETATM  831  H1  HOH B 231      -0.880  -4.808 -11.114  1.00  0.00           H  
+HETATM  832  H2  HOH B 231      -0.050  -5.861 -11.816  1.00  0.00           H  
+HETATM  833  O   HOH B 232      -2.947  -7.634   5.268  1.00  0.00           O  
+HETATM  834  H1  HOH B 232      -2.933  -7.138   6.087  1.00  0.00           H  
+HETATM  835  H2  HOH B 232      -2.028  -7.837   5.095  1.00  0.00           H  
+HETATM  836  O   HOH B 233       6.487 -10.005   0.460  1.00  0.00           O  
+HETATM  837  H1  HOH B 233       7.069 -10.259   1.176  1.00  0.00           H  
+HETATM  838  H2  HOH B 233       6.444  -9.051   0.511  1.00  0.00           H  
+HETATM  839  O   HOH B 234      -8.282   5.265   2.674  1.00  0.00           O  
+HETATM  840  H1  HOH B 234      -9.140   5.520   2.336  1.00  0.00           H  
+HETATM  841  H2  HOH B 234      -8.272   5.591   3.574  1.00  0.00           H  
+HETATM  842  O   HOH B 235      -9.174  -7.036  11.357  1.00  0.00           O  
+HETATM  843  H1  HOH B 235      -9.074  -6.469  10.593  1.00  0.00           H  
+HETATM  844  H2  HOH B 235      -9.397  -6.438  12.071  1.00  0.00           H  
+HETATM  845  O   HOH B 236       7.432  -0.781   0.137  1.00  0.00           O  
+HETATM  846  H1  HOH B 236       7.422   0.096   0.519  1.00  0.00           H  
+HETATM  847  H2  HOH B 236       7.618  -0.637  -0.791  1.00  0.00           H  
+HETATM  848  O   HOH B 237     -10.405  -3.760  -0.923  1.00  0.00           O  
+HETATM  849  H1  HOH B 237      -9.683  -4.103  -1.450  1.00  0.00           H  
+HETATM  850  H2  HOH B 237     -10.171  -2.846  -0.763  1.00  0.00           H  
+HETATM  851  O   HOH B 238      -8.053  -3.693   6.021  1.00  0.00           O  
+HETATM  852  H1  HOH B 238      -7.233  -3.674   6.513  1.00  0.00           H  
+HETATM  853  H2  HOH B 238      -8.653  -3.151   6.533  1.00  0.00           H  
+HETATM  854  O   HOH B 239      -6.520  -8.731  -8.017  1.00  0.00           O  
+HETATM  855  H1  HOH B 239      -6.237  -8.182  -7.286  1.00  0.00           H  
+HETATM  856  H2  HOH B 239      -6.441  -9.627  -7.689  1.00  0.00           H  
+HETATM  857  O   HOH B 240       7.719  -7.860  -3.613  1.00  0.00           O  
+HETATM  858  H1  HOH B 240       7.730  -8.670  -3.103  1.00  0.00           H  
+HETATM  859  H2  HOH B 240       7.534  -7.175  -2.970  1.00  0.00           H  
+HETATM  860  O   HOH B 241       9.201  -3.637  -2.654  1.00  0.00           O  
+HETATM  861  H1  HOH B 241       8.459  -4.189  -2.406  1.00  0.00           H  
+HETATM  862  H2  HOH B 241       8.849  -3.046  -3.320  1.00  0.00           H  
+HETATM  863  O   HOH B 242       6.979  -5.468  -4.992  1.00  0.00           O  
+HETATM  864  H1  HOH B 242       6.833  -5.250  -4.072  1.00  0.00           H  
+HETATM  865  H2  HOH B 242       7.487  -6.279  -4.969  1.00  0.00           H  
+HETATM  866  O   HOH B 243      -8.601   5.144   9.718  1.00  0.00           O  
+HETATM  867  H1  HOH B 243      -9.509   5.056   9.425  1.00  0.00           H  
+HETATM  868  H2  HOH B 243      -8.133   4.445   9.261  1.00  0.00           H  
+HETATM  869  O   HOH B 244       0.717  -8.056  -0.108  1.00  0.00           O  
+HETATM  870  H1  HOH B 244       1.649  -7.842  -0.069  1.00  0.00           H  
+HETATM  871  H2  HOH B 244       0.588  -8.693   0.595  1.00  0.00           H  
+HETATM  872  O   HOH B 245      -8.048  -6.169   3.140  1.00  0.00           O  
+HETATM  873  H1  HOH B 245      -8.383  -6.101   4.035  1.00  0.00           H  
+HETATM  874  H2  HOH B 245      -8.635  -5.619   2.622  1.00  0.00           H  
+HETATM  875  O   HOH B 246     -10.609   6.863  -3.955  1.00  0.00           O  
+HETATM  876  H1  HOH B 246     -10.633   6.476  -3.080  1.00  0.00           H  
+HETATM  877  H2  HOH B 246     -11.521   6.858  -4.245  1.00  0.00           H  
+HETATM  878  O   HOH B 247      -0.950   4.310   8.435  1.00  0.00           O  
+HETATM  879  H1  HOH B 247      -0.619   3.820   7.682  1.00  0.00           H  
+HETATM  880  H2  HOH B 247      -1.884   4.104   8.464  1.00  0.00           H  
+HETATM  881  O   HOH B 248       8.333  -5.373   3.102  1.00  0.00           O  
+HETATM  882  H1  HOH B 248       7.400  -5.206   2.968  1.00  0.00           H  
+HETATM  883  H2  HOH B 248       8.673  -5.548   2.225  1.00  0.00           H  
+HETATM  884  O   HOH B 249      -9.199  -2.646 -10.176  1.00  0.00           O  
+HETATM  885  H1  HOH B 249      -9.560  -1.798  -9.917  1.00  0.00           H  
+HETATM  886  H2  HOH B 249      -8.250  -2.521 -10.153  1.00  0.00           H  
+HETATM  887  O   HOH B 250       2.936   6.103 -10.728  1.00  0.00           O  
+HETATM  888  H1  HOH B 250       2.865   5.218 -10.372  1.00  0.00           H  
+HETATM  889  H2  HOH B 250       2.551   6.042 -11.602  1.00  0.00           H  
+HETATM  890  O   HOH B 251       8.440   2.588   5.465  1.00  0.00           O  
+HETATM  891  H1  HOH B 251       8.012   2.921   4.676  1.00  0.00           H  
+HETATM  892  H2  HOH B 251       7.862   1.891   5.776  1.00  0.00           H  
+HETATM  893  O   HOH B 252       8.223 -11.360   5.438  1.00  0.00           O  
+HETATM  894  H1  HOH B 252       7.273 -11.281   5.346  1.00  0.00           H  
+HETATM  895  H2  HOH B 252       8.476 -10.608   5.972  1.00  0.00           H  
+HETATM  896  O   HOH B 253      -4.198   5.784  -5.821  1.00  0.00           O  
+HETATM  897  H1  HOH B 253      -4.144   4.893  -5.475  1.00  0.00           H  
+HETATM  898  H2  HOH B 253      -4.452   5.671  -6.737  1.00  0.00           H  
+HETATM  899  O   HOH B 254     -11.966   0.343  -7.707  1.00  0.00           O  
+HETATM  900  H1  HOH B 254     -11.735   1.241  -7.471  1.00  0.00           H  
+HETATM  901  H2  HOH B 254     -12.891   0.389  -7.950  1.00  0.00           H  
+HETATM  902  O   HOH B 255       8.668  -3.183  -6.763  1.00  0.00           O  
+HETATM  903  H1  HOH B 255       9.618  -3.079  -6.709  1.00  0.00           H  
+HETATM  904  H2  HOH B 255       8.340  -2.837  -5.933  1.00  0.00           H  
+HETATM  905  O   HOH B 256       3.958 -10.525  -6.497  1.00  0.00           O  
+HETATM  906  H1  HOH B 256       3.164 -10.091  -6.185  1.00  0.00           H  
+HETATM  907  H2  HOH B 256       4.673 -10.046  -6.079  1.00  0.00           H  
+HETATM  908  O   HOH B 257       6.166  -3.203   0.485  1.00  0.00           O  
+HETATM  909  H1  HOH B 257       6.487  -2.350   0.192  1.00  0.00           H  
+HETATM  910  H2  HOH B 257       6.337  -3.790  -0.251  1.00  0.00           H  
+HETATM  911  O   HOH B 258       8.934   5.793   2.467  1.00  0.00           O  
+HETATM  912  H1  HOH B 258       9.260   6.229   3.254  1.00  0.00           H  
+HETATM  913  H2  HOH B 258       8.308   5.146   2.792  1.00  0.00           H  
+HETATM  914  O   HOH B 259     -10.407  -0.906  -5.687  1.00  0.00           O  
+HETATM  915  H1  HOH B 259     -10.970  -0.727  -6.440  1.00  0.00           H  
+HETATM  916  H2  HOH B 259      -9.701  -1.448  -6.038  1.00  0.00           H  
+HETATM  917  O   HOH B 260       4.872  -3.201  -3.050  1.00  0.00           O  
+HETATM  918  H1  HOH B 260       5.414  -3.842  -2.590  1.00  0.00           H  
+HETATM  919  H2  HOH B 260       4.831  -2.451  -2.456  1.00  0.00           H  
+HETATM  920  O   HOH B 261       3.451  -7.993   0.171  1.00  0.00           O  
+HETATM  921  H1  HOH B 261       4.326  -7.690   0.413  1.00  0.00           H  
+HETATM  922  H2  HOH B 261       3.357  -8.835   0.617  1.00  0.00           H  
+HETATM  923  O   HOH B 262       7.368  -5.512  -8.031  1.00  0.00           O  
+HETATM  924  H1  HOH B 262       7.764  -5.043  -7.297  1.00  0.00           H  
+HETATM  925  H2  HOH B 262       7.206  -4.836  -8.689  1.00  0.00           H  
+HETATM  926  O   HOH B 263       8.088  -8.614   6.411  1.00  0.00           O  
+HETATM  927  H1  HOH B 263       8.037  -8.551   5.457  1.00  0.00           H  
+HETATM  928  H2  HOH B 263       7.631  -7.835   6.728  1.00  0.00           H  
+HETATM  929  O   HOH B 264       9.327   0.909  -8.297  1.00  0.00           O  
+HETATM  930  H1  HOH B 264       9.137   1.843  -8.385  1.00  0.00           H  
+HETATM  931  H2  HOH B 264       8.693   0.480  -8.871  1.00  0.00           H  
+HETATM  932  O   HOH B 265      -7.708  -2.780   9.975  1.00  0.00           O  
+HETATM  933  H1  HOH B 265      -7.737  -1.830  10.092  1.00  0.00           H  
+HETATM  934  H2  HOH B 265      -6.793  -3.013  10.131  1.00  0.00           H  
+HETATM  935  O   HOH B 266      -8.861  -5.204   9.338  1.00  0.00           O  
+HETATM  936  H1  HOH B 266      -8.632  -4.327   9.645  1.00  0.00           H  
+HETATM  937  H2  HOH B 266      -8.065  -5.527   8.917  1.00  0.00           H  
+HETATM  938  O   HOH B 267       5.779   5.044  -6.672  1.00  0.00           O  
+HETATM  939  H1  HOH B 267       5.734   4.148  -7.006  1.00  0.00           H  
+HETATM  940  H2  HOH B 267       5.530   5.591  -7.417  1.00  0.00           H  
+HETATM  941  O   HOH B 268       6.938  -3.670  12.173  1.00  0.00           O  
+HETATM  942  H1  HOH B 268       7.763  -4.021  11.838  1.00  0.00           H  
+HETATM  943  H2  HOH B 268       7.118  -3.468  13.091  1.00  0.00           H  
+HETATM  944  O   HOH B 269     -10.966  -7.202  -7.276  1.00  0.00           O  
+HETATM  945  H1  HOH B 269     -11.753  -7.087  -7.809  1.00  0.00           H  
+HETATM  946  H2  HOH B 269     -11.266  -7.681  -6.504  1.00  0.00           H  
+HETATM  947  O   HOH B 270       4.335  -5.503   9.507  1.00  0.00           O  
+HETATM  948  H1  HOH B 270       3.893  -6.308   9.238  1.00  0.00           H  
+HETATM  949  H2  HOH B 270       5.214  -5.784   9.761  1.00  0.00           H  
+HETATM  950  O   HOH B 271       7.041  -6.220   9.796  1.00  0.00           O  
+HETATM  951  H1  HOH B 271       7.422  -7.098   9.825  1.00  0.00           H  
+HETATM  952  H2  HOH B 271       7.723  -5.651  10.154  1.00  0.00           H  
+HETATM  953  O   HOH B 272       6.136  -2.892   9.677  1.00  0.00           O  
+HETATM  954  H1  HOH B 272       6.291  -3.171  10.579  1.00  0.00           H  
+HETATM  955  H2  HOH B 272       5.200  -2.693   9.645  1.00  0.00           H  
+HETATM  956  O   HOH B 273       9.873  -0.480   1.384  1.00  0.00           O  
+HETATM  957  H1  HOH B 273       9.117  -0.877   0.951  1.00  0.00           H  
+HETATM  958  H2  HOH B 273       9.664   0.453   1.425  1.00  0.00           H  
+HETATM  959  O   HOH B 274       9.119  -4.448  10.559  1.00  0.00           O  
+HETATM  960  H1  HOH B 274       8.994  -3.783   9.881  1.00  0.00           H  
+HETATM  961  H2  HOH B 274      10.056  -4.421  10.751  1.00  0.00           H  
+HETATM  962  O   HOH B 275      -9.976  -2.151   2.138  1.00  0.00           O  
+HETATM  963  H1  HOH B 275     -10.604  -1.635   2.645  1.00  0.00           H  
+HETATM  964  H2  HOH B 275      -9.965  -1.736   1.276  1.00  0.00           H  
+HETATM  965  O   HOH B 276       8.150   1.739   1.211  1.00  0.00           O  
+HETATM  966  H1  HOH B 276       8.408   2.593   0.863  1.00  0.00           H  
+HETATM  967  H2  HOH B 276       7.427   1.932   1.808  1.00  0.00           H  
+HETATM  968  O   HOH B 277      -9.593   3.729   5.206  1.00  0.00           O  
+HETATM  969  H1  HOH B 277      -9.203   4.603   5.222  1.00  0.00           H  
+HETATM  970  H2  HOH B 277     -10.309   3.797   4.575  1.00  0.00           H  
+HETATM  971  O   HOH B 278      -8.512   1.822   6.781  1.00  0.00           O  
+HETATM  972  H1  HOH B 278      -7.905   2.312   7.335  1.00  0.00           H  
+HETATM  973  H2  HOH B 278      -8.904   2.483   6.210  1.00  0.00           H  
+HETATM  974  O   HOH B 279       5.784  -3.767   7.009  1.00  0.00           O  
+HETATM  975  H1  HOH B 279       5.380  -2.935   6.761  1.00  0.00           H  
+HETATM  976  H2  HOH B 279       5.889  -3.708   7.959  1.00  0.00           H  
+HETATM  977  O   HOH B 280       4.606  -7.911   3.352  1.00  0.00           O  
+HETATM  978  H1  HOH B 280       4.586  -8.036   4.301  1.00  0.00           H  
+HETATM  979  H2  HOH B 280       4.104  -7.109   3.205  1.00  0.00           H  
+HETATM  980  O   HOH B 281      -5.310  -8.857  10.379  1.00  0.00           O  
+HETATM  981  H1  HOH B 281      -4.652  -8.861   9.683  1.00  0.00           H  
+HETATM  982  H2  HOH B 281      -4.827  -9.107  11.166  1.00  0.00           H  
+HETATM  983  O   HOH B 282     -11.974   2.557   7.978  1.00  0.00           O  
+HETATM  984  H1  HOH B 282     -12.641   2.223   7.377  1.00  0.00           H  
+HETATM  985  H2  HOH B 282     -11.480   1.781   8.243  1.00  0.00           H  
+HETATM  986  O   HOH B 283     -10.150   0.488   8.504  1.00  0.00           O  
+HETATM  987  H1  HOH B 283      -9.503   0.338   9.193  1.00  0.00           H  
+HETATM  988  H2  HOH B 283      -9.672   0.962   7.824  1.00  0.00           H  
+HETATM  989  O   HOH B 284      -8.276  -2.321  -6.710  1.00  0.00           O  
+HETATM  990  H1  HOH B 284      -7.823  -1.859  -7.416  1.00  0.00           H  
+HETATM  991  H2  HOH B 284      -7.806  -3.150  -6.625  1.00  0.00           H  
+HETATM  992  O   HOH B 285       1.088  -3.975   7.540  1.00  0.00           O  
+HETATM  993  H1  HOH B 285       1.152  -3.061   7.266  1.00  0.00           H  
+HETATM  994  H2  HOH B 285       1.699  -4.441   6.969  1.00  0.00           H  
+HETATM  995  O   HOH B 286       5.786   3.716   9.792  1.00  0.00           O  
+HETATM  996  H1  HOH B 286       6.215   3.895  10.629  1.00  0.00           H  
+HETATM  997  H2  HOH B 286       6.138   4.377   9.196  1.00  0.00           H  
+HETATM  998  O   HOH B 287      -7.917  -8.854   4.708  1.00  0.00           O  
+HETATM  999  H1  HOH B 287      -7.893  -9.811   4.708  1.00  0.00           H  
+HETATM 1000  H2  HOH B 287      -8.830  -8.638   4.897  1.00  0.00           H  
+HETATM 1001  O   HOH B 288      -8.540  -8.191  -5.837  1.00  0.00           O  
+HETATM 1002  H1  HOH B 288      -7.985  -8.613  -5.181  1.00  0.00           H  
+HETATM 1003  H2  HOH B 288      -8.799  -7.362  -5.435  1.00  0.00           H  
+HETATM 1004  O   HOH B 289       8.621  -2.427   8.685  1.00  0.00           O  
+HETATM 1005  H1  HOH B 289       8.781  -1.485   8.620  1.00  0.00           H  
+HETATM 1006  H2  HOH B 289       7.716  -2.496   8.987  1.00  0.00           H  
+HETATM 1007  O   HOH B 290      10.009   4.920  -6.732  1.00  0.00           O  
+HETATM 1008  H1  HOH B 290       9.484   4.350  -7.293  1.00  0.00           H  
+HETATM 1009  H2  HOH B 290      10.806   5.085  -7.236  1.00  0.00           H  
+HETATM 1010  O   HOH B 291       5.565 -10.786   5.014  1.00  0.00           O  
+HETATM 1011  H1  HOH B 291       5.184 -10.855   4.139  1.00  0.00           H  
+HETATM 1012  H2  HOH B 291       5.326  -9.908   5.312  1.00  0.00           H  
+HETATM 1013  O   HOH B 292       4.153  -9.761  -3.250  1.00  0.00           O  
+HETATM 1014  H1  HOH B 292       4.850  -9.717  -3.904  1.00  0.00           H  
+HETATM 1015  H2  HOH B 292       4.087  -8.868  -2.909  1.00  0.00           H  
+HETATM 1016  O   HOH B 293       4.009  -7.119  -2.362  1.00  0.00           O  
+HETATM 1017  H1  HOH B 293       4.815  -6.613  -2.259  1.00  0.00           H  
+HETATM 1018  H2  HOH B 293       3.766  -7.368  -1.471  1.00  0.00           H  
+HETATM 1019  O   HOH B 294       4.694 -11.685   7.467  1.00  0.00           O  
+HETATM 1020  H1  HOH B 294       4.154 -12.452   7.277  1.00  0.00           H  
+HETATM 1021  H2  HOH B 294       5.092 -11.458   6.626  1.00  0.00           H  
+HETATM 1022  O   HOH B 295       5.923  -8.999  -5.362  1.00  0.00           O  
+HETATM 1023  H1  HOH B 295       6.576  -8.646  -4.758  1.00  0.00           H  
+HETATM 1024  H2  HOH B 295       6.218  -8.714  -6.227  1.00  0.00           H  
+HETATM 1025  O   HOH B 296       9.582  -1.016   4.095  1.00  0.00           O  
+HETATM 1026  H1  HOH B 296       9.899  -0.708   3.246  1.00  0.00           H  
+HETATM 1027  H2  HOH B 296       8.793  -0.500   4.258  1.00  0.00           H  
+HETATM 1028  O   HOH B 297      -9.618   7.166   7.538  1.00  0.00           O  
+HETATM 1029  H1  HOH B 297      -9.526   7.513   8.426  1.00  0.00           H  
+HETATM 1030  H2  HOH B 297     -10.231   6.436   7.628  1.00  0.00           H  
+HETATM 1031  O   HOH B 298       5.101   6.592  -4.522  1.00  0.00           O  
+HETATM 1032  H1  HOH B 298       4.164   6.778  -4.571  1.00  0.00           H  
+HETATM 1033  H2  HOH B 298       5.273   6.023  -5.273  1.00  0.00           H  
+HETATM 1034  O   HOH B 299       9.128   8.981  -5.998  1.00  0.00           O  
+HETATM 1035  H1  HOH B 299       8.264   8.831  -5.616  1.00  0.00           H  
+HETATM 1036  H2  HOH B 299       9.530   9.640  -5.432  1.00  0.00           H  
+HETATM 1037  O   HOH B 300       9.008   8.522   1.903  1.00  0.00           O  
+HETATM 1038  H1  HOH B 300       8.915   8.738   0.975  1.00  0.00           H  
+HETATM 1039  H2  HOH B 300       8.980   7.566   1.931  1.00  0.00           H  
+HETATM 1040  O   HOH B 301      10.166  10.113  -3.664  1.00  0.00           O  
+HETATM 1041  H1  HOH B 301       9.969   9.280  -3.234  1.00  0.00           H  
+HETATM 1042  H2  HOH B 301       9.826  10.778  -3.065  1.00  0.00           H  
+HETATM 1043  O   HOH B 302      -6.626   9.353   9.611  1.00  0.00           O  
+HETATM 1044  H1  HOH B 302      -7.121   9.370   8.792  1.00  0.00           H  
+HETATM 1045  H2  HOH B 302      -6.674  10.251   9.939  1.00  0.00           H  
+HETATM 1046  O   HOH B 303       7.608   5.607  -2.157  1.00  0.00           O  
+HETATM 1047  H1  HOH B 303       6.678   5.661  -1.937  1.00  0.00           H  
+HETATM 1048  H2  HOH B 303       7.623   5.291  -3.060  1.00  0.00           H  
+HETATM 1049  O   HOH B 304       8.464   9.017  -0.705  1.00  0.00           O  
+HETATM 1050  H1  HOH B 304       7.539   8.783  -0.628  1.00  0.00           H  
+HETATM 1051  H2  HOH B 304       8.805   8.429  -1.379  1.00  0.00           H  
+HETATM 1052  O   HOH B 305       9.481   7.314   4.842  1.00  0.00           O  
+HETATM 1053  H1  HOH B 305       9.194   8.183   5.122  1.00  0.00           H  
+HETATM 1054  H2  HOH B 305       8.935   6.708   5.341  1.00  0.00           H  
+HETATM 1055  O   HOH B 306       7.098   8.432  -4.182  1.00  0.00           O  
+HETATM 1056  H1  HOH B 306       6.384   7.828  -4.386  1.00  0.00           H  
+HETATM 1057  H2  HOH B 306       7.758   7.886  -3.754  1.00  0.00           H  
+HETATM 1058  O   HOH B 307       8.636   4.232   0.067  1.00  0.00           O  
+HETATM 1059  H1  HOH B 307       8.795   4.779   0.836  1.00  0.00           H  
+HETATM 1060  H2  HOH B 307       8.366   4.847  -0.615  1.00  0.00           H  
+HETATM 1061  O   HOH B 308       4.771   8.683   5.334  1.00  0.00           O  
+HETATM 1062  H1  HOH B 308       4.214   8.040   4.896  1.00  0.00           H  
+HETATM 1063  H2  HOH B 308       5.468   8.866   4.705  1.00  0.00           H  
+HETATM 1064  O   HOH B 309     -11.155   5.082   8.605  1.00  0.00           O  
+HETATM 1065  H1  HOH B 309     -11.352   4.198   8.297  1.00  0.00           H  
+HETATM 1066  H2  HOH B 309     -11.973   5.387   8.999  1.00  0.00           H  
+HETATM 1067  O   HOH B 310      -3.991  10.931   4.616  1.00  0.00           O  
+HETATM 1068  H1  HOH B 310      -3.779  11.796   4.966  1.00  0.00           H  
+HETATM 1069  H2  HOH B 310      -3.184  10.426   4.721  1.00  0.00           H  
+HETATM 1070  O   HOH B 311       2.739  10.592  -8.534  1.00  0.00           O  
+HETATM 1071  H1  HOH B 311       2.581   9.741  -8.942  1.00  0.00           H  
+HETATM 1072  H2  HOH B 311       3.633  10.534  -8.197  1.00  0.00           H  
+HETATM 1073  O   HOH B 312       3.201  -5.461   3.320  1.00  0.00           O  
+HETATM 1074  H1  HOH B 312       2.969  -5.317   4.237  1.00  0.00           H  
+HETATM 1075  H2  HOH B 312       2.538  -4.979   2.826  1.00  0.00           H  
+HETATM 1076  O   HOH B 313       9.437   7.511  -2.768  1.00  0.00           O  
+HETATM 1077  H1  HOH B 313       8.981   6.723  -2.472  1.00  0.00           H  
+HETATM 1078  H2  HOH B 313      10.001   7.208  -3.480  1.00  0.00           H  
+HETATM 1079  O   HOH B 314       5.767   8.475  -0.639  1.00  0.00           O  
+HETATM 1080  H1  HOH B 314       5.471   7.665  -1.056  1.00  0.00           H  
+HETATM 1081  H2  HOH B 314       5.689   9.139  -1.324  1.00  0.00           H  
+HETATM 1082  O   HOH B 315     -10.689 -11.184  -5.468  1.00  0.00           O  
+HETATM 1083  H1  HOH B 315     -11.114 -12.041  -5.475  1.00  0.00           H  
+HETATM 1084  H2  HOH B 315      -9.935 -11.295  -4.889  1.00  0.00           H  
+HETATM 1085  O   HOH B 316       3.108 -10.767  -9.120  1.00  0.00           O  
+HETATM 1086  H1  HOH B 316       3.407 -10.641  -8.220  1.00  0.00           H  
+HETATM 1087  H2  HOH B 316       2.894 -11.699  -9.174  1.00  0.00           H  
+HETATM 1088  O   HOH B 317       8.734   8.396  -8.658  1.00  0.00           O  
+HETATM 1089  H1  HOH B 317       9.493   8.733  -9.134  1.00  0.00           H  
+HETATM 1090  H2  HOH B 317       8.927   8.580  -7.739  1.00  0.00           H  
+HETATM 1091  O   HOH B 318     -11.541  10.220  -5.225  1.00  0.00           O  
+HETATM 1092  H1  HOH B 318     -11.723   9.636  -5.961  1.00  0.00           H  
+HETATM 1093  H2  HOH B 318     -12.323  10.166  -4.677  1.00  0.00           H  
+HETATM 1094  O   HOH B 319       5.076   6.380  -8.948  1.00  0.00           O  
+HETATM 1095  H1  HOH B 319       4.389   6.300  -9.610  1.00  0.00           H  
+HETATM 1096  H2  HOH B 319       5.220   7.323  -8.865  1.00  0.00           H  
+HETATM 1097  O   HOH B 320       6.561   9.311   7.404  1.00  0.00           O  
+HETATM 1098  H1  HOH B 320       6.181   9.282   8.282  1.00  0.00           H  
+HETATM 1099  H2  HOH B 320       5.863   8.998   6.829  1.00  0.00           H  
+HETATM 1100  O   HOH B 321       7.761  -8.826   9.260  1.00  0.00           O  
+HETATM 1101  H1  HOH B 321       8.141  -8.941   8.389  1.00  0.00           H  
+HETATM 1102  H2  HOH B 321       6.876  -9.182   9.185  1.00  0.00           H  
+HETATM 1103  O   HOH B 322      -9.748   7.951 -11.137  1.00  0.00           O  
+HETATM 1104  H1  HOH B 322      -9.745   8.864 -10.851  1.00  0.00           H  
+HETATM 1105  H2  HOH B 322      -9.612   7.995 -12.084  1.00  0.00           H  
+HETATM 1106  O   HOH B 323       6.216  -9.331  11.740  1.00  0.00           O  
+HETATM 1107  H1  HOH B 323       5.672  -9.550  10.983  1.00  0.00           H  
+HETATM 1108  H2  HOH B 323       7.086  -9.175  11.373  1.00  0.00           H  
+HETATM 1109  O   HOH B 324      10.826   6.911  -5.024  1.00  0.00           O  
+HETATM 1110  H1  HOH B 324      10.624   6.130  -5.540  1.00  0.00           H  
+HETATM 1111  H2  HOH B 324      10.469   7.636  -5.537  1.00  0.00           H  
+HETATM 1112  O   HOH B 325       8.505   9.847   5.600  1.00  0.00           O  
+HETATM 1113  H1  HOH B 325       7.951   9.689   6.364  1.00  0.00           H  
+HETATM 1114  H2  HOH B 325       8.616  10.797   5.576  1.00  0.00           H  
+HETATM 1115  O   HOH B 326       7.288 -10.838  -8.306  1.00  0.00           O  
+HETATM 1116  H1  HOH B 326       7.175  -9.926  -8.038  1.00  0.00           H  
+HETATM 1117  H2  HOH B 326       7.665 -10.785  -9.184  1.00  0.00           H  
+HETATM 1118  O   HOH B 327      -8.740  -8.620   7.734  1.00  0.00           O  
+HETATM 1119  H1  HOH B 327      -8.564  -8.989   8.599  1.00  0.00           H  
+HETATM 1120  H2  HOH B 327      -9.552  -8.124   7.845  1.00  0.00           H  
+HETATM 1121  O   HOH B 328      -9.897  -5.326 -10.561  1.00  0.00           O  
+HETATM 1122  H1  HOH B 328      -9.880  -4.369 -10.604  1.00  0.00           H  
+HETATM 1123  H2  HOH B 328      -9.279  -5.546  -9.865  1.00  0.00           H  
+TER    1124      HOH B 328
+HETATM 1125 Na    NA C   1       2.203  10.375  -1.212  1.00  0.00          Na  
+HETATM 1126 Na    NA C   2      -6.508  -7.871   3.038  1.00  0.00          Na  
+HETATM 1127 Na    NA C   3      -8.301  -9.121   0.227  1.00  0.00          Na  
+HETATM 1128 Na    NA C   4      -4.783   7.949   9.928  1.00  0.00          Na  
+HETATM 1129 Na    NA C   5      -7.004  -7.629   6.549  1.00  0.00          Na  
+HETATM 1130 Na    NA C   6       3.495  -3.739  -4.837  1.00  0.00          Na  
+HETATM 1131 Na    NA C   7       9.139  -3.314   3.904  1.00  0.00          Na  
+HETATM 1132 Na    NA C   8      -8.987  -8.343  -8.114  1.00  0.00          Na  
+HETATM 1133 Cl    CL C   9       1.781   1.549   8.681  1.00  0.00          Cl  
+HETATM 1134 Cl    CL C  10      -3.965   3.977   9.320  1.00  0.00          Cl  
+HETATM 1135 Cl    CL C  11       2.718  -7.893   8.256  1.00  0.00          Cl  
+HETATM 1136 Cl    CL C  12       2.612   3.308  -9.470  1.00  0.00          Cl  
+HETATM 1137 Cl    CL C  13       6.699  -5.398  -1.848  1.00  0.00          Cl  
+HETATM 1138 Cl    CL C  14      -6.529  -9.408  -3.794  1.00  0.00          Cl  
+TER    1139       CL C  14
+END
diff --git a/wrappers/python/tests/systems/test_charmm_peptide_4.pdb b/wrappers/python/tests/systems/test_charmm_peptide_4.pdb
new file mode 100644
index 0000000000..0e91cafca5
--- /dev/null
+++ b/wrappers/python/tests/systems/test_charmm_peptide_4.pdb
@@ -0,0 +1,1470 @@
+REMARK   1 CREATED WITH OPENMM 8.3, 2025-07-01
+CRYST1   24.000   24.000   24.000  90.00  90.00  90.00 P 1           1 
+ATOM      1  N   GLY A   1      -6.191  -2.039   4.188  1.00  0.00           N  
+ATOM      2  CA  GLY A   1      -6.574  -1.518   2.835  1.00  0.00           C  
+ATOM      3  C   GLY A   1      -5.473  -1.646   1.823  1.00  0.00           C  
+ATOM      4  O   GLY A   1      -4.677  -2.572   1.903  1.00  0.00           O  
+ATOM      5  H   GLY A   1      -5.431  -1.491   4.651  1.00  0.00           H  
+ATOM      6  H2  GLY A   1      -5.835  -3.033   4.159  1.00  0.00           H  
+ATOM      7  H3  GLY A   1      -7.016  -1.993   4.837  1.00  0.00           H  
+ATOM      8  HA2 GLY A   1      -7.400  -2.118   2.484  1.00  0.00           H  
+ATOM      9  HA3 GLY A   1      -6.818  -0.470   2.946  1.00  0.00           H  
+ATOM     10  N   TYR A   2      -5.379  -0.733   0.839  1.00  0.00           N  
+ATOM     11  CA  TYR A   2      -4.240  -0.662  -0.063  1.00  0.00           C  
+ATOM     12  C   TYR A   2      -3.482   0.623   0.248  1.00  0.00           C  
+ATOM     13  O   TYR A   2      -4.062   1.712   0.284  1.00  0.00           O  
+ATOM     14  CB  TYR A   2      -4.695  -0.745  -1.551  1.00  0.00           C  
+ATOM     15  CG  TYR A   2      -3.549  -0.650  -2.533  1.00  0.00           C  
+ATOM     16  CD1 TYR A   2      -2.939  -1.803  -3.061  1.00  0.00           C  
+ATOM     17  CD2 TYR A   2      -3.104   0.608  -2.969  1.00  0.00           C  
+ATOM     18  CE1 TYR A   2      -1.889  -1.691  -3.988  1.00  0.00           C  
+ATOM     19  CE2 TYR A   2      -2.051   0.724  -3.882  1.00  0.00           C  
+ATOM     20  CZ  TYR A   2      -1.447  -0.426  -4.393  1.00  0.00           C  
+ATOM     21  OH  TYR A   2      -0.404  -0.301  -5.330  1.00  0.00           O  
+ATOM     22  H   TYR A   2      -6.087  -0.036   0.692  1.00  0.00           H  
+ATOM     23  HA  TYR A   2      -3.557  -1.481   0.125  1.00  0.00           H  
+ATOM     24  HB2 TYR A   2      -5.211  -1.713  -1.717  1.00  0.00           H  
+ATOM     25  HB3 TYR A   2      -5.418   0.069  -1.769  1.00  0.00           H  
+ATOM     26  HD1 TYR A   2      -3.279  -2.779  -2.749  1.00  0.00           H  
+ATOM     27  HD2 TYR A   2      -3.570   1.499  -2.582  1.00  0.00           H  
+ATOM     28  HE1 TYR A   2      -1.418  -2.577  -4.389  1.00  0.00           H  
+ATOM     29  HE2 TYR A   2      -1.721   1.705  -4.193  1.00  0.00           H  
+ATOM     30  HH  TYR A   2      -0.102   0.626  -5.304  1.00  0.00           H  
+ATOM     31  N   ASP A   3      -2.166   0.517   0.508  1.00  0.00           N  
+ATOM     32  CA  ASP A   3      -1.372   1.605   1.037  1.00  0.00           C  
+ATOM     33  C   ASP A   3      -0.423   2.141  -0.041  1.00  0.00           C  
+ATOM     34  O   ASP A   3       0.328   1.357  -0.630  1.00  0.00           O  
+ATOM     35  CB  ASP A   3      -0.626   1.085   2.298  1.00  0.00           C  
+ATOM     36  CG  ASP A   3       0.189   2.117   3.052  1.00  0.00           C  
+ATOM     37  OD1 ASP A   3       0.360   3.268   2.576  1.00  0.00           O  
+ATOM     38  OD2 ASP A   3       0.661   1.778   4.167  1.00  0.00           O  
+ATOM     39  H   ASP A   3      -1.691  -0.360   0.411  1.00  0.00           H  
+ATOM     40  HA  ASP A   3      -2.032   2.392   1.367  1.00  0.00           H  
+ATOM     41  HB2 ASP A   3      -1.387   0.685   3.002  1.00  0.00           H  
+ATOM     42  HB3 ASP A   3       0.048   0.251   2.023  1.00  0.00           H  
+ATOM     43  N   PRO A   4      -0.382   3.440  -0.363  1.00  0.00           N  
+ATOM     44  CA  PRO A   4       0.552   3.962  -1.349  1.00  0.00           C  
+ATOM     45  C   PRO A   4       1.974   4.066  -0.812  1.00  0.00           C  
+ATOM     46  O   PRO A   4       2.859   4.420  -1.595  1.00  0.00           O  
+ATOM     47  CB  PRO A   4      -0.039   5.346  -1.681  1.00  0.00           C  
+ATOM     48  CG  PRO A   4      -0.713   5.789  -0.381  1.00  0.00           C  
+ATOM     49  CD  PRO A   4      -1.289   4.476   0.145  1.00  0.00           C  
+ATOM     50  HA  PRO A   4       0.579   3.303  -2.204  1.00  0.00           H  
+ATOM     51  HB2 PRO A   4       0.710   6.077  -2.040  1.00  0.00           H  
+ATOM     52  HB3 PRO A   4      -0.819   5.221  -2.466  1.00  0.00           H  
+ATOM     53  HG2 PRO A   4       0.052   6.171   0.333  1.00  0.00           H  
+ATOM     54  HG3 PRO A   4      -1.492   6.562  -0.538  1.00  0.00           H  
+ATOM     55  HD2 PRO A   4      -1.335   4.474   1.256  1.00  0.00           H  
+ATOM     56  HD3 PRO A   4      -2.302   4.297  -0.274  1.00  0.00           H  
+ATOM     57  N   GLU A   5       2.254   3.753   0.473  1.00  0.00           N  
+ATOM     58  CA  GLU A   5       3.621   3.669   0.969  1.00  0.00           C  
+ATOM     59  C   GLU A   5       4.192   2.323   0.555  1.00  0.00           C  
+ATOM     60  O   GLU A   5       5.140   2.244  -0.227  1.00  0.00           O  
+ATOM     61  CB  GLU A   5       3.667   3.813   2.519  1.00  0.00           C  
+ATOM     62  CG  GLU A   5       4.984   4.426   3.079  1.00  0.00           C  
+ATOM     63  CD  GLU A   5       6.212   3.526   3.148  1.00  0.00           C  
+ATOM     64  OE1 GLU A   5       6.170   2.311   2.847  1.00  0.00           O  
+ATOM     65  OE2 GLU A   5       7.281   4.077   3.530  1.00  0.00           O  
+ATOM     66  H   GLU A   5       1.518   3.535   1.131  1.00  0.00           H  
+ATOM     67  HA  GLU A   5       4.221   4.445   0.515  1.00  0.00           H  
+ATOM     68  HB2 GLU A   5       2.846   4.523   2.774  1.00  0.00           H  
+ATOM     69  HB3 GLU A   5       3.414   2.874   3.053  1.00  0.00           H  
+ATOM     70  HG2 GLU A   5       5.268   5.314   2.475  1.00  0.00           H  
+ATOM     71  HG3 GLU A   5       4.803   4.744   4.130  1.00  0.00           H  
+ATOM     72  N   THR A   6       3.579   1.221   1.034  1.00  0.00           N  
+ATOM     73  CA  THR A   6       3.987  -0.141   0.719  1.00  0.00           C  
+ATOM     74  C   THR A   6       3.840  -0.485  -0.752  1.00  0.00           C  
+ATOM     75  O   THR A   6       4.681  -1.168  -1.343  1.00  0.00           O  
+ATOM     76  CB  THR A   6       3.272  -1.212   1.556  1.00  0.00           C  
+ATOM     77  OG1 THR A   6       1.889  -1.330   1.245  1.00  0.00           O  
+ATOM     78  CG2 THR A   6       3.369  -0.873   3.049  1.00  0.00           C  
+ATOM     79  H   THR A   6       2.805   1.308   1.657  1.00  0.00           H  
+ATOM     80  HA  THR A   6       5.038  -0.208   0.951  1.00  0.00           H  
+ATOM     81  HB  THR A   6       3.767  -2.197   1.384  1.00  0.00           H  
+ATOM     82  HG1 THR A   6       1.657  -2.261   1.404  1.00  0.00           H  
+ATOM     83 HG21 THR A   6       4.424  -0.720   3.349  1.00  0.00           H  
+ATOM     84 HG22 THR A   6       2.947  -1.697   3.661  1.00  0.00           H  
+ATOM     85 HG23 THR A   6       2.798   0.049   3.292  1.00  0.00           H  
+ATOM     86  N   GLY A   7       2.732  -0.041  -1.385  1.00  0.00           N  
+ATOM     87  CA  GLY A   7       2.302  -0.493  -2.702  1.00  0.00           C  
+ATOM     88  C   GLY A   7       1.750  -1.894  -2.643  1.00  0.00           C  
+ATOM     89  O   GLY A   7       1.892  -2.675  -3.579  1.00  0.00           O  
+ATOM     90  H   GLY A   7       2.078   0.531  -0.876  1.00  0.00           H  
+ATOM     91  HA2 GLY A   7       1.499   0.151  -3.025  1.00  0.00           H  
+ATOM     92  HA3 GLY A   7       3.147  -0.494  -3.376  1.00  0.00           H  
+ATOM     93  N   THR A   8       1.141  -2.254  -1.498  1.00  0.00           N  
+ATOM     94  CA  THR A   8       0.625  -3.588  -1.230  1.00  0.00           C  
+ATOM     95  C   THR A   8      -0.757  -3.456  -0.639  1.00  0.00           C  
+ATOM     96  O   THR A   8      -1.149  -2.430  -0.089  1.00  0.00           O  
+ATOM     97  CB  THR A   8       1.470  -4.455  -0.255  1.00  0.00           C  
+ATOM     98  OG1 THR A   8       1.363  -4.125   1.136  1.00  0.00           O  
+ATOM     99  CG2 THR A   8       2.952  -4.400  -0.639  1.00  0.00           C  
+ATOM    100  H   THR A   8       1.070  -1.594  -0.748  1.00  0.00           H  
+ATOM    101  HA  THR A   8       0.526  -4.117  -2.167  1.00  0.00           H  
+ATOM    102  HB  THR A   8       1.138  -5.515  -0.366  1.00  0.00           H  
+ATOM    103  HG1 THR A   8       0.495  -4.474   1.420  1.00  0.00           H  
+ATOM    104 HG21 THR A   8       3.089  -4.702  -1.697  1.00  0.00           H  
+ATOM    105 HG22 THR A   8       3.545  -5.084   0.004  1.00  0.00           H  
+ATOM    106 HG23 THR A   8       3.359  -3.377  -0.512  1.00  0.00           H  
+ATOM    107  N   TRP A   9      -1.528  -4.559  -0.691  1.00  0.00           N  
+ATOM    108  CA  TRP A   9      -2.595  -4.799   0.257  1.00  0.00           C  
+ATOM    109  C   TRP A   9      -2.062  -4.963   1.681  1.00  0.00           C  
+ATOM    110  O   TRP A   9      -0.974  -5.504   1.901  1.00  0.00           O  
+ATOM    111  CB  TRP A   9      -3.447  -6.025  -0.153  1.00  0.00           C  
+ATOM    112  CG  TRP A   9      -4.210  -5.810  -1.420  1.00  0.00           C  
+ATOM    113  CD1 TRP A   9      -3.956  -6.325  -2.664  1.00  0.00           C  
+ATOM    114  CD2 TRP A   9      -5.368  -4.971  -1.551  1.00  0.00           C  
+ATOM    115  NE1 TRP A   9      -4.890  -5.842  -3.556  1.00  0.00           N  
+ATOM    116  CE2 TRP A   9      -5.750  -5.007  -2.911  1.00  0.00           C  
+ATOM    117  CE3 TRP A   9      -6.122  -4.226  -0.644  1.00  0.00           C  
+ATOM    118  CZ2 TRP A   9      -6.823  -4.270  -3.384  1.00  0.00           C  
+ATOM    119  CZ3 TRP A   9      -7.203  -3.484  -1.123  1.00  0.00           C  
+ATOM    120  CH2 TRP A   9      -7.538  -3.490  -2.472  1.00  0.00           C  
+ATOM    121  H   TRP A   9      -1.270  -5.342  -1.246  1.00  0.00           H  
+ATOM    122  HA  TRP A   9      -3.229  -3.922   0.265  1.00  0.00           H  
+ATOM    123  HB2 TRP A   9      -2.787  -6.916  -0.255  1.00  0.00           H  
+ATOM    124  HB3 TRP A   9      -4.182  -6.247   0.649  1.00  0.00           H  
+ATOM    125  HD1 TRP A   9      -3.159  -7.020  -2.896  1.00  0.00           H  
+ATOM    126  HE1 TRP A   9      -5.114  -6.222  -4.435  1.00  0.00           H  
+ATOM    127  HE3 TRP A   9      -5.864  -4.205   0.404  1.00  0.00           H  
+ATOM    128  HZ2 TRP A   9      -7.091  -4.279  -4.430  1.00  0.00           H  
+ATOM    129  HZ3 TRP A   9      -7.772  -2.872  -0.432  1.00  0.00           H  
+ATOM    130  HH2 TRP A   9      -8.359  -2.874  -2.827  1.00  0.00           H  
+ATOM    131  N   GLY A  10      -2.809  -4.465   2.675  1.00  0.00           N  
+ATOM    132  CA  GLY A  10      -2.426  -4.476   4.071  1.00  0.00           C  
+ATOM    133  C   GLY A  10      -3.648  -4.236   4.957  1.00  0.00           C  
+ATOM    134  O   GLY A  10      -3.453  -3.944   6.166  1.00  0.00           O  
+ATOM    135  OXT GLY A  10      -4.818  -4.338   4.490  1.00  0.00           O  
+ATOM    136  H   GLY A  10      -3.662  -3.971   2.483  1.00  0.00           H  
+ATOM    137  HA2 GLY A  10      -2.015  -5.440   4.333  1.00  0.00           H  
+ATOM    138  HA3 GLY A  10      -1.745  -3.651   4.231  1.00  0.00           H  
+TER     139      GLY A  10
+HETATM  140  O   HOH B   1       5.842   2.828  -7.968  1.00  0.00           O  
+HETATM  141  H1  HOH B   1       6.062   2.010  -8.412  1.00  0.00           H  
+HETATM  142  H2  HOH B   1       5.015   3.101  -8.365  1.00  0.00           H  
+HETATM  143 OM   HOH B   1       5.777   2.770  -8.057  1.00  0.00          EP  
+HETATM  144  O   HOH B   2       5.088  -9.709   9.042  1.00  0.00           O  
+HETATM  145  H1  HOH B   2       4.906 -10.365   8.369  1.00  0.00           H  
+HETATM  146  H2  HOH B   2       4.427  -9.032   8.903  1.00  0.00           H  
+HETATM  147 OM   HOH B   2       4.998  -9.707   8.955  1.00  0.00          EP  
+HETATM  148  O   HOH B   3      -5.915   6.231  10.326  1.00  0.00           O  
+HETATM  149  H1  HOH B   3      -6.797   5.862  10.356  1.00  0.00           H  
+HETATM  150  H2  HOH B   3      -5.356   5.497  10.072  1.00  0.00           H  
+HETATM  151 OM   HOH B   3      -5.949   6.114  10.302  1.00  0.00          EP  
+HETATM  152  O   HOH B   4     -10.746  -0.382  -3.096  1.00  0.00           O  
+HETATM  153  H1  HOH B   4     -10.769   0.558  -3.274  1.00  0.00           H  
+HETATM  154  H2  HOH B   4     -10.529  -0.780  -3.939  1.00  0.00           H  
+HETATM  155 OM   HOH B   4     -10.725  -0.325  -3.205  1.00  0.00          EP  
+HETATM  156  O   HOH B   5       4.958   6.074  -1.815  1.00  0.00           O  
+HETATM  157  H1  HOH B   5       4.310   5.383  -1.683  1.00  0.00           H  
+HETATM  158  H2  HOH B   5       4.931   6.253  -2.755  1.00  0.00           H  
+HETATM  159 OM   HOH B   5       4.886   6.020  -1.901  1.00  0.00          EP  
+HETATM  160  O   HOH B   6       7.952  -1.734  -4.429  1.00  0.00           O  
+HETATM  161  H1  HOH B   6       7.791  -1.027  -5.055  1.00  0.00           H  
+HETATM  162  H2  HOH B   6       8.050  -1.291  -3.587  1.00  0.00           H  
+HETATM  163 OM   HOH B   6       7.946  -1.611  -4.406  1.00  0.00          EP  
+HETATM  164  O   HOH B   7       6.849   8.946  -9.342  1.00  0.00           O  
+HETATM  165  H1  HOH B   7       6.647   9.802  -8.963  1.00  0.00           H  
+HETATM  166  H2  HOH B   7       7.798   8.859  -9.245  1.00  0.00           H  
+HETATM  167 OM   HOH B   7       6.929   9.028  -9.291  1.00  0.00          EP  
+HETATM  168  O   HOH B   8      -8.905   8.941  -7.411  1.00  0.00           O  
+HETATM  169  H1  HOH B   8      -8.008   9.226  -7.240  1.00  0.00           H  
+HETATM  170  H2  HOH B   8      -9.000   8.132  -6.907  1.00  0.00           H  
+HETATM  171 OM   HOH B   8      -8.820   8.885  -7.339  1.00  0.00          EP  
+HETATM  172  O   HOH B   9       0.740   2.395 -10.734  1.00  0.00           O  
+HETATM  173  H1  HOH B   9       1.037   2.203 -11.624  1.00  0.00           H  
+HETATM  174  H2  HOH B   9       1.456   2.896 -10.345  1.00  0.00           H  
+HETATM  175 OM   HOH B   9       0.848   2.428 -10.788  1.00  0.00          EP  
+HETATM  176  O   HOH B  10       4.606   8.811   1.851  1.00  0.00           O  
+HETATM  177  H1  HOH B  10       5.335   9.147   2.373  1.00  0.00           H  
+HETATM  178  H2  HOH B  10       4.978   8.674   0.980  1.00  0.00           H  
+HETATM  179 OM   HOH B  10       4.723   8.832   1.813  1.00  0.00          EP  
+HETATM  180  O   HOH B  11       0.355  10.462  -2.761  1.00  0.00           O  
+HETATM  181  H1  HOH B  11       0.493  11.337  -3.122  1.00  0.00           H  
+HETATM  182  H2  HOH B  11       0.321   9.889  -3.527  1.00  0.00           H  
+HETATM  183 OM   HOH B  11       0.366  10.494  -2.881  1.00  0.00          EP  
+HETATM  184  O   HOH B  12      -9.476  -5.983  -5.436  1.00  0.00           O  
+HETATM  185  H1  HOH B  12     -10.006  -6.201  -6.203  1.00  0.00           H  
+HETATM  186  H2  HOH B  12      -8.672  -5.610  -5.798  1.00  0.00           H  
+HETATM  187 OM   HOH B  12      -9.446  -5.967  -5.556  1.00  0.00          EP  
+HETATM  188  O   HOH B  13      -6.767 -11.861   4.899  1.00  0.00           O  
+HETATM  189  H1  HOH B  13      -6.466 -12.159   5.757  1.00  0.00           H  
+HETATM  190  H2  HOH B  13      -7.259 -12.602   4.547  1.00  0.00           H  
+HETATM  191 OM   HOH B  13      -6.787 -11.972   4.953  1.00  0.00          EP  
+HETATM  192  O   HOH B  14      -0.294  -7.964   5.056  1.00  0.00           O  
+HETATM  193  H1  HOH B  14       0.123  -7.143   5.315  1.00  0.00           H  
+HETATM  194  H2  HOH B  14       0.138  -8.632   5.588  1.00  0.00           H  
+HETATM  195 OM   HOH B  14      -0.204  -7.948   5.140  1.00  0.00          EP  
+HETATM  196  O   HOH B  15       1.029 -10.881  -3.463  1.00  0.00           O  
+HETATM  197  H1  HOH B  15       1.961 -10.664  -3.445  1.00  0.00           H  
+HETATM  198  H2  HOH B  15       0.747 -10.649  -4.348  1.00  0.00           H  
+HETATM  199 OM   HOH B  15       1.098 -10.833  -3.556  1.00  0.00          EP  
+HETATM  200  O   HOH B  16      -4.397  -5.767  -8.191  1.00  0.00           O  
+HETATM  201  H1  HOH B  16      -4.029  -4.890  -8.301  1.00  0.00           H  
+HETATM  202  H2  HOH B  16      -3.791  -6.209  -7.596  1.00  0.00           H  
+HETATM  203 OM   HOH B  16      -4.293  -5.721  -8.139  1.00  0.00          EP  
+HETATM  204  O   HOH B  17      -2.894 -10.357   1.134  1.00  0.00           O  
+HETATM  205  H1  HOH B  17      -2.685 -10.384   0.201  1.00  0.00           H  
+HETATM  206  H2  HOH B  17      -2.142  -9.922   1.536  1.00  0.00           H  
+HETATM  207 OM   HOH B  17      -2.792 -10.314   1.078  1.00  0.00          EP  
+HETATM  208  O   HOH B  18       7.269  -7.812  -8.603  1.00  0.00           O  
+HETATM  209  H1  HOH B  18       6.561  -8.036  -9.208  1.00  0.00           H  
+HETATM  210  H2  HOH B  18       7.366  -6.864  -8.688  1.00  0.00           H  
+HETATM  211 OM   HOH B  18       7.204  -7.735  -8.677  1.00  0.00          EP  
+HETATM  212  O   HOH B  19       6.880   9.356   3.406  1.00  0.00           O  
+HETATM  213  H1  HOH B  19       7.412   9.647   4.147  1.00  0.00           H  
+HETATM  214  H2  HOH B  19       7.515   9.018   2.774  1.00  0.00           H  
+HETATM  215 OM   HOH B  19       7.005   9.351   3.418  1.00  0.00          EP  
+HETATM  216  O   HOH B  20      -6.635  -7.362   0.247  1.00  0.00           O  
+HETATM  217  H1  HOH B  20      -6.755  -6.596  -0.314  1.00  0.00           H  
+HETATM  218  H2  HOH B  20      -6.041  -7.929  -0.246  1.00  0.00           H  
+HETATM  219 OM   HOH B  20      -6.584  -7.341   0.134  1.00  0.00          EP  
+HETATM  220  O   HOH B  21       1.148  -6.867  10.795  1.00  0.00           O  
+HETATM  221  H1  HOH B  21       1.766  -7.034  11.507  1.00  0.00           H  
+HETATM  222  H2  HOH B  21       1.637  -7.075   9.999  1.00  0.00           H  
+HETATM  223 OM   HOH B  21       1.266  -6.907  10.786  1.00  0.00          EP  
+HETATM  224  O   HOH B  22       2.295   6.992  -3.964  1.00  0.00           O  
+HETATM  225  H1  HOH B  22       2.068   6.080  -4.141  1.00  0.00           H  
+HETATM  226  H2  HOH B  22       1.598   7.499  -4.382  1.00  0.00           H  
+HETATM  227 OM   HOH B  22       2.197   6.949  -4.028  1.00  0.00          EP  
+HETATM  228  O   HOH B  23      -6.301   1.635  -4.318  1.00  0.00           O  
+HETATM  229  H1  HOH B  23      -6.054   0.710  -4.299  1.00  0.00           H  
+HETATM  230  H2  HOH B  23      -6.882   1.743  -3.565  1.00  0.00           H  
+HETATM  231 OM   HOH B  23      -6.337   1.548  -4.236  1.00  0.00          EP  
+HETATM  232  O   HOH B  24      -6.605   6.566   1.107  1.00  0.00           O  
+HETATM  233  H1  HOH B  24      -7.084   5.951   1.662  1.00  0.00           H  
+HETATM  234  H2  HOH B  24      -5.896   6.890   1.663  1.00  0.00           H  
+HETATM  235 OM   HOH B  24      -6.580   6.535   1.225  1.00  0.00          EP  
+HETATM  236  O   HOH B  25       2.071   5.474  -6.828  1.00  0.00           O  
+HETATM  237  H1  HOH B  25       2.412   4.995  -7.584  1.00  0.00           H  
+HETATM  238  H2  HOH B  25       2.395   4.989  -6.070  1.00  0.00           H  
+HETATM  239 OM   HOH B  25       2.142   5.372  -6.828  1.00  0.00          EP  
+HETATM  240  O   HOH B  26      -6.792 -11.426  -6.549  1.00  0.00           O  
+HETATM  241  H1  HOH B  26      -6.447 -12.319  -6.566  1.00  0.00           H  
+HETATM  242  H2  HOH B  26      -6.630 -11.123  -5.655  1.00  0.00           H  
+HETATM  243 OM   HOH B  26      -6.738 -11.489  -6.455  1.00  0.00          EP  
+HETATM  244  O   HOH B  27      -2.262  10.593  -5.446  1.00  0.00           O  
+HETATM  245  H1  HOH B  27      -2.258   9.989  -4.703  1.00  0.00           H  
+HETATM  246  H2  HOH B  27      -1.451  10.400  -5.917  1.00  0.00           H  
+HETATM  247 OM   HOH B  27      -2.175  10.508  -5.417  1.00  0.00          EP  
+HETATM  248  O   HOH B  28      -1.161  -7.945  -4.801  1.00  0.00           O  
+HETATM  249  H1  HOH B  28      -0.989  -8.127  -3.877  1.00  0.00           H  
+HETATM  250  H2  HOH B  28      -0.712  -8.648  -5.271  1.00  0.00           H  
+HETATM  251 OM   HOH B  28      -1.094  -8.040  -4.753  1.00  0.00          EP  
+HETATM  252  O   HOH B  29      -8.777  -7.922  -2.129  1.00  0.00           O  
+HETATM  253  H1  HOH B  29      -8.199  -8.369  -2.747  1.00  0.00           H  
+HETATM  254  H2  HOH B  29      -9.586  -7.774  -2.620  1.00  0.00           H  
+HETATM  255 OM   HOH B  29      -8.802  -7.954  -2.247  1.00  0.00          EP  
+HETATM  256  O   HOH B  30      -1.087  -8.172 -10.219  1.00  0.00           O  
+HETATM  257  H1  HOH B  30      -0.911  -7.242 -10.363  1.00  0.00           H  
+HETATM  258  H2  HOH B  30      -0.221  -8.580 -10.198  1.00  0.00           H  
+HETATM  259 OM   HOH B  30      -0.976  -8.116 -10.232  1.00  0.00          EP  
+HETATM  260  O   HOH B  31      -8.062  -0.643   5.749  1.00  0.00           O  
+HETATM  261  H1  HOH B  31      -8.333  -1.135   6.524  1.00  0.00           H  
+HETATM  262  H2  HOH B  31      -8.027   0.267   6.043  1.00  0.00           H  
+HETATM  263 OM   HOH B  31      -8.087  -0.598   5.863  1.00  0.00          EP  
+HETATM  264  O   HOH B  32       0.388  -2.076  -9.237  1.00  0.00           O  
+HETATM  265  H1  HOH B  32       0.555  -2.943  -8.869  1.00  0.00           H  
+HETATM  266  H2  HOH B  32       1.204  -1.596  -9.100  1.00  0.00           H  
+HETATM  267 OM   HOH B  32       0.493  -2.117  -9.183  1.00  0.00          EP  
+HETATM  268  O   HOH B  33      -3.142   0.100  -9.642  1.00  0.00           O  
+HETATM  269  H1  HOH B  33      -2.664   0.887  -9.906  1.00  0.00           H  
+HETATM  270  H2  HOH B  33      -2.587  -0.305  -8.976  1.00  0.00           H  
+HETATM  271 OM   HOH B  33      -3.032   0.141  -9.599  1.00  0.00          EP  
+HETATM  272  O   HOH B  34       2.655   8.097  -1.531  1.00  0.00           O  
+HETATM  273  H1  HOH B  34       2.491   7.722  -2.396  1.00  0.00           H  
+HETATM  274  H2  HOH B  34       3.261   7.484  -1.114  1.00  0.00           H  
+HETATM  275 OM   HOH B  34       2.702   7.992  -1.579  1.00  0.00          EP  
+HETATM  276  O   HOH B  35       8.431  -0.234  -2.179  1.00  0.00           O  
+HETATM  277  H1  HOH B  35       8.045   0.638  -2.099  1.00  0.00           H  
+HETATM  278  H2  HOH B  35       9.373  -0.087  -2.100  1.00  0.00           H  
+HETATM  279 OM   HOH B  35       8.490  -0.125  -2.162  1.00  0.00          EP  
+HETATM  280  O   HOH B  36      -2.184   0.248   6.923  1.00  0.00           O  
+HETATM  281  H1  HOH B  36      -1.532   0.073   6.244  1.00  0.00           H  
+HETATM  282  H2  HOH B  36      -1.716   0.110   7.746  1.00  0.00           H  
+HETATM  283 OM   HOH B  36      -2.064   0.214   6.938  1.00  0.00          EP  
+HETATM  284  O   HOH B  37      -3.561  -3.178  -8.702  1.00  0.00           O  
+HETATM  285  H1  HOH B  37      -3.115  -3.221  -9.547  1.00  0.00           H  
+HETATM  286  H2  HOH B  37      -3.047  -2.554  -8.190  1.00  0.00           H  
+HETATM  287 OM   HOH B  37      -3.459  -3.116  -8.738  1.00  0.00          EP  
+HETATM  288  O   HOH B  38      -6.788   2.635  11.374  1.00  0.00           O  
+HETATM  289  H1  HOH B  38      -7.290   3.274  11.880  1.00  0.00           H  
+HETATM  290  H2  HOH B  38      -5.883   2.761  11.659  1.00  0.00           H  
+HETATM  291 OM   HOH B  38      -6.745   2.717  11.458  1.00  0.00          EP  
+HETATM  292  O   HOH B  39      -9.076   2.546   1.780  1.00  0.00           O  
+HETATM  293  H1  HOH B  39      -8.535   3.264   2.110  1.00  0.00           H  
+HETATM  294  H2  HOH B  39      -9.877   2.589   2.303  1.00  0.00           H  
+HETATM  295 OM   HOH B  39      -9.104   2.627   1.871  1.00  0.00          EP  
+HETATM  296  O   HOH B  40      -2.743 -10.274  -1.614  1.00  0.00           O  
+HETATM  297  H1  HOH B  40      -1.972  -9.769  -1.873  1.00  0.00           H  
+HETATM  298  H2  HOH B  40      -2.837 -10.937  -2.298  1.00  0.00           H  
+HETATM  299 OM   HOH B  40      -2.671 -10.291  -1.715  1.00  0.00          EP  
+HETATM  300  O   HOH B  41      -6.379  -6.445   8.337  1.00  0.00           O  
+HETATM  301  H1  HOH B  41      -5.875  -6.477   9.150  1.00  0.00           H  
+HETATM  302  H2  HOH B  41      -6.177  -5.588   7.963  1.00  0.00           H  
+HETATM  303 OM   HOH B  41      -6.303  -6.357   8.384  1.00  0.00          EP  
+HETATM  304  O   HOH B  42       3.959  -3.229   9.388  1.00  0.00           O  
+HETATM  305  H1  HOH B  42       3.106  -3.383   8.982  1.00  0.00           H  
+HETATM  306  H2  HOH B  42       4.256  -4.098   9.658  1.00  0.00           H  
+HETATM  307 OM   HOH B  42       3.900  -3.338   9.373  1.00  0.00          EP  
+HETATM  308  O   HOH B  43       4.762  -8.266   5.877  1.00  0.00           O  
+HETATM  309  H1  HOH B  43       5.185  -7.411   5.963  1.00  0.00           H  
+HETATM  310  H2  HOH B  43       4.124  -8.290   6.590  1.00  0.00           H  
+HETATM  311 OM   HOH B  43       4.739  -8.177   5.962  1.00  0.00          EP  
+HETATM  312  O   HOH B  44       8.799  -3.434   5.907  1.00  0.00           O  
+HETATM  313  H1  HOH B  44       7.861  -3.334   6.072  1.00  0.00           H  
+HETATM  314  H2  HOH B  44       9.219  -3.094   6.696  1.00  0.00           H  
+HETATM  315 OM   HOH B  44       8.744  -3.387   6.009  1.00  0.00          EP  
+HETATM  316  O   HOH B  45      -5.582   3.282  -9.567  1.00  0.00           O  
+HETATM  317  H1  HOH B  45      -5.554   2.392  -9.216  1.00  0.00           H  
+HETATM  318  H2  HOH B  45      -4.989   3.262 -10.318  1.00  0.00           H  
+HETATM  319 OM   HOH B  45      -5.516   3.185  -9.609  1.00  0.00          EP  
+HETATM  320  O   HOH B  46      -3.203  -7.706  -6.558  1.00  0.00           O  
+HETATM  321  H1  HOH B  46      -2.517  -7.754  -5.893  1.00  0.00           H  
+HETATM  322  H2  HOH B  46      -3.001  -8.420  -7.163  1.00  0.00           H  
+HETATM  323 OM   HOH B  46      -3.108  -7.787  -6.552  1.00  0.00          EP  
+HETATM  324  O   HOH B  47      -0.385  -4.885   9.323  1.00  0.00           O  
+HETATM  325  H1  HOH B  47       0.319  -4.488   8.811  1.00  0.00           H  
+HETATM  326  H2  HOH B  47       0.049  -5.560   9.845  1.00  0.00           H  
+HETATM  327 OM   HOH B  47      -0.264  -4.915   9.324  1.00  0.00          EP  
+HETATM  328  O   HOH B  48       7.858   5.117  -4.825  1.00  0.00           O  
+HETATM  329  H1  HOH B  48       8.665   5.076  -5.338  1.00  0.00           H  
+HETATM  330  H2  HOH B  48       7.167   5.245  -5.475  1.00  0.00           H  
+HETATM  331 OM   HOH B  48       7.870   5.126  -4.949  1.00  0.00          EP  
+HETATM  332  O   HOH B  49      -7.936   0.643   0.049  1.00  0.00           O  
+HETATM  333  H1  HOH B  49      -8.308   1.259   0.680  1.00  0.00           H  
+HETATM  334  H2  HOH B  49      -7.893   1.135  -0.771  1.00  0.00           H  
+HETATM  335 OM   HOH B  49      -7.971   0.761   0.029  1.00  0.00          EP  
+HETATM  336  O   HOH B  50      -8.000 -10.722  -1.075  1.00  0.00           O  
+HETATM  337  H1  HOH B  50      -7.441 -10.478  -1.813  1.00  0.00           H  
+HETATM  338  H2  HOH B  50      -8.664 -11.296  -1.455  1.00  0.00           H  
+HETATM  339 OM   HOH B  50      -8.011 -10.757  -1.194  1.00  0.00          EP  
+HETATM  340  O   HOH B  51     -10.035   3.235  -0.688  1.00  0.00           O  
+HETATM  341  H1  HOH B  51      -9.800   3.059   0.223  1.00  0.00           H  
+HETATM  342  H2  HOH B  51     -10.164   4.183  -0.724  1.00  0.00           H  
+HETATM  343 OM   HOH B  51     -10.024   3.317  -0.595  1.00  0.00          EP  
+HETATM  344  O   HOH B  52      -4.014   2.796  -6.947  1.00  0.00           O  
+HETATM  345  H1  HOH B  52      -3.836   3.002  -6.029  1.00  0.00           H  
+HETATM  346  H2  HOH B  52      -3.376   3.315  -7.436  1.00  0.00           H  
+HETATM  347 OM   HOH B  52      -3.927   2.873  -6.901  1.00  0.00          EP  
+HETATM  348  O   HOH B  53      -3.507   4.329   5.241  1.00  0.00           O  
+HETATM  349  H1  HOH B  53      -3.695   3.498   5.678  1.00  0.00           H  
+HETATM  350  H2  HOH B  53      -2.610   4.233   4.920  1.00  0.00           H  
+HETATM  351 OM   HOH B  53      -3.431   4.230   5.254  1.00  0.00          EP  
+HETATM  352  O   HOH B  54      -4.117  -8.247   2.321  1.00  0.00           O  
+HETATM  353  H1  HOH B  54      -3.854  -9.015   1.814  1.00  0.00           H  
+HETATM  354  H2  HOH B  54      -3.312  -7.956   2.751  1.00  0.00           H  
+HETATM  355 OM   HOH B  54      -4.003  -8.298   2.313  1.00  0.00          EP  
+HETATM  356  O   HOH B  55      -0.444  10.199  -7.525  1.00  0.00           O  
+HETATM  357  H1  HOH B  55      -0.484   9.654  -8.311  1.00  0.00           H  
+HETATM  358  H2  HOH B  55      -0.309  11.088  -7.855  1.00  0.00           H  
+HETATM  359 OM   HOH B  55      -0.434  10.236  -7.644  1.00  0.00          EP  
+HETATM  360  O   HOH B  56      -8.208   9.523   7.310  1.00  0.00           O  
+HETATM  361  H1  HOH B  56      -7.527   9.341   6.662  1.00  0.00           H  
+HETATM  362  H2  HOH B  56      -8.837   8.810   7.204  1.00  0.00           H  
+HETATM  363 OM   HOH B  56      -8.202   9.428   7.230  1.00  0.00          EP  
+HETATM  364  O   HOH B  57       5.601  -2.910  -5.823  1.00  0.00           O  
+HETATM  365  H1  HOH B  57       5.950  -2.557  -5.005  1.00  0.00           H  
+HETATM  366  H2  HOH B  57       6.060  -3.742  -5.940  1.00  0.00           H  
+HETATM  367 OM   HOH B  57       5.687  -2.961  -5.748  1.00  0.00          EP  
+HETATM  368  O   HOH B  58      -6.750   3.143  -6.587  1.00  0.00           O  
+HETATM  369  H1  HOH B  58      -5.841   3.124  -6.887  1.00  0.00           H  
+HETATM  370  H2  HOH B  58      -6.776   2.522  -5.860  1.00  0.00           H  
+HETATM  371 OM   HOH B  58      -6.656   3.074  -6.542  1.00  0.00          EP  
+HETATM  372  O   HOH B  59       2.779  -0.506  -8.772  1.00  0.00           O  
+HETATM  373  H1  HOH B  59       3.455  -0.537  -8.095  1.00  0.00           H  
+HETATM  374  H2  HOH B  59       2.191   0.194  -8.491  1.00  0.00           H  
+HETATM  375 OM   HOH B  59       2.789  -0.435  -8.670  1.00  0.00          EP  
+HETATM  376  O   HOH B  60      -2.763   7.112  10.361  1.00  0.00           O  
+HETATM  377  H1  HOH B  60      -2.954   6.175  10.308  1.00  0.00           H  
+HETATM  378  H2  HOH B  60      -1.839   7.182  10.124  1.00  0.00           H  
+HETATM  379 OM   HOH B  60      -2.685   7.019  10.330  1.00  0.00          EP  
+HETATM  380  O   HOH B  61      -2.964   7.059  -8.586  1.00  0.00           O  
+HETATM  381  H1  HOH B  61      -3.823   6.640  -8.634  1.00  0.00           H  
+HETATM  382  H2  HOH B  61      -3.120   7.874  -8.110  1.00  0.00           H  
+HETATM  383 OM   HOH B  61      -3.072   7.101  -8.541  1.00  0.00          EP  
+HETATM  384  O   HOH B  62       0.293  -9.949  -5.906  1.00  0.00           O  
+HETATM  385  H1  HOH B  62       0.865  -9.278  -6.279  1.00  0.00           H  
+HETATM  386  H2  HOH B  62       0.045 -10.495  -6.651  1.00  0.00           H  
+HETATM  387 OM   HOH B  62       0.328  -9.936  -6.025  1.00  0.00          EP  
+HETATM  388  O   HOH B  63      -4.355   3.709  -1.641  1.00  0.00           O  
+HETATM  389  H1  HOH B  63      -4.748   4.536  -1.361  1.00  0.00           H  
+HETATM  390  H2  HOH B  63      -4.353   3.165  -0.854  1.00  0.00           H  
+HETATM  391 OM   HOH B  63      -4.397   3.739  -1.527  1.00  0.00          EP  
+HETATM  392  O   HOH B  64      -1.701  -3.253 -10.866  1.00  0.00           O  
+HETATM  393  H1  HOH B  64      -1.815  -2.966 -11.772  1.00  0.00           H  
+HETATM  394  H2  HOH B  64      -1.053  -2.649 -10.502  1.00  0.00           H  
+HETATM  395 OM   HOH B  64      -1.644  -3.158 -10.923  1.00  0.00          EP  
+HETATM  396  O   HOH B  65       1.559   7.934   7.256  1.00  0.00           O  
+HETATM  397  H1  HOH B  65       0.952   7.612   7.923  1.00  0.00           H  
+HETATM  398  H2  HOH B  65       1.266   7.521   6.445  1.00  0.00           H  
+HETATM  399 OM   HOH B  65       1.463   7.856   7.241  1.00  0.00          EP  
+HETATM  400  O   HOH B  66       2.416  -5.794  -4.425  1.00  0.00           O  
+HETATM  401  H1  HOH B  66       2.894  -6.047  -5.214  1.00  0.00           H  
+HETATM  402  H2  HOH B  66       2.788  -6.340  -3.733  1.00  0.00           H  
+HETATM  403 OM   HOH B  66       2.507  -5.879  -4.435  1.00  0.00          EP  
+HETATM  404  O   HOH B  67      -9.332 -11.496  -3.593  1.00  0.00           O  
+HETATM  405  H1  HOH B  67      -9.092 -12.418  -3.691  1.00  0.00           H  
+HETATM  406  H2  HOH B  67      -8.513 -11.019  -3.725  1.00  0.00           H  
+HETATM  407 OM   HOH B  67      -9.219 -11.544  -3.617  1.00  0.00          EP  
+HETATM  408  O   HOH B  68      -8.301   2.194  -2.416  1.00  0.00           O  
+HETATM  409  H1  HOH B  68      -8.807   2.064  -3.218  1.00  0.00           H  
+HETATM  410  H2  HOH B  68      -8.937   2.531  -1.784  1.00  0.00           H  
+HETATM  411 OM   HOH B  68      -8.423   2.216  -2.434  1.00  0.00          EP  
+HETATM  412  O   HOH B  69      -5.674   0.114   8.146  1.00  0.00           O  
+HETATM  413  H1  HOH B  69      -5.335   0.911   7.738  1.00  0.00           H  
+HETATM  414  H2  HOH B  69      -5.327  -0.598   7.608  1.00  0.00           H  
+HETATM  415 OM   HOH B  69      -5.601   0.123   8.045  1.00  0.00          EP  
+HETATM  416  O   HOH B  70      -7.483  -9.591   1.996  1.00  0.00           O  
+HETATM  417  H1  HOH B  70      -7.709  -9.733   2.915  1.00  0.00           H  
+HETATM  418  H2  HOH B  70      -6.869 -10.295   1.788  1.00  0.00           H  
+HETATM  419 OM   HOH B  70      -7.442  -9.681   2.072  1.00  0.00          EP  
+HETATM  420  O   HOH B  71       7.350 -10.318   2.645  1.00  0.00           O  
+HETATM  421  H1  HOH B  71       7.989 -10.763   3.202  1.00  0.00           H  
+HETATM  422  H2  HOH B  71       7.400  -9.399   2.908  1.00  0.00           H  
+HETATM  423 OM   HOH B  71       7.423 -10.268   2.733  1.00  0.00          EP  
+HETATM  424  O   HOH B  72      -0.499   4.768  -6.157  1.00  0.00           O  
+HETATM  425  H1  HOH B  72      -0.915   5.511  -5.720  1.00  0.00           H  
+HETATM  426  H2  HOH B  72       0.344   5.107  -6.458  1.00  0.00           H  
+HETATM  427 OM   HOH B  72      -0.453   4.883  -6.142  1.00  0.00          EP  
+HETATM  428  O   HOH B  73      -7.761   4.442 -10.588  1.00  0.00           O  
+HETATM  429  H1  HOH B  73      -6.987   3.991 -10.251  1.00  0.00           H  
+HETATM  430  H2  HOH B  73      -7.546   5.372 -10.520  1.00  0.00           H  
+HETATM  431 OM   HOH B  73      -7.655   4.493 -10.545  1.00  0.00          EP  
+HETATM  432  O   HOH B  74      -5.248  -9.221  -1.206  1.00  0.00           O  
+HETATM  433  H1  HOH B  74      -4.342  -9.506  -1.319  1.00  0.00           H  
+HETATM  434  H2  HOH B  74      -5.635  -9.298  -2.078  1.00  0.00           H  
+HETATM  435 OM   HOH B  74      -5.193  -9.259  -1.311  1.00  0.00          EP  
+HETATM  436  O   HOH B  75       0.260   3.100   6.348  1.00  0.00           O  
+HETATM  437  H1  HOH B  75       0.770   2.671   7.035  1.00  0.00           H  
+HETATM  438  H2  HOH B  75       0.454   2.599   5.556  1.00  0.00           H  
+HETATM  439 OM   HOH B  75       0.335   3.001   6.337  1.00  0.00          EP  
+HETATM  440  O   HOH B  76       2.859  -7.403 -11.010  1.00  0.00           O  
+HETATM  441  H1  HOH B  76       2.954  -6.687 -10.382  1.00  0.00           H  
+HETATM  442  H2  HOH B  76       3.699  -7.861 -10.981  1.00  0.00           H  
+HETATM  443 OM   HOH B  76       2.959  -7.376 -10.940  1.00  0.00          EP  
+HETATM  444  O   HOH B  77      -7.575  -0.650  -7.584  1.00  0.00           O  
+HETATM  445  H1  HOH B  77      -8.216  -0.384  -8.243  1.00  0.00           H  
+HETATM  446  H2  HOH B  77      -6.806  -0.110  -7.766  1.00  0.00           H  
+HETATM  447 OM   HOH B  77      -7.561  -0.564  -7.674  1.00  0.00          EP  
+HETATM  448  O   HOH B  78       6.828   0.088   3.942  1.00  0.00           O  
+HETATM  449  H1  HOH B  78       6.541   0.882   3.492  1.00  0.00           H  
+HETATM  450  H2  HOH B  78       6.697   0.277   4.871  1.00  0.00           H  
+HETATM  451 OM   HOH B  78       6.784   0.193   3.993  1.00  0.00          EP  
+HETATM  452  O   HOH B  79      -1.705  -1.265  -7.703  1.00  0.00           O  
+HETATM  453  H1  HOH B  79      -1.363  -1.013  -6.845  1.00  0.00           H  
+HETATM  454  H2  HOH B  79      -0.931  -1.514  -8.207  1.00  0.00           H  
+HETATM  455 OM   HOH B  79      -1.586  -1.265  -7.665  1.00  0.00          EP  
+HETATM  456  O   HOH B  80       3.490   7.055   3.642  1.00  0.00           O  
+HETATM  457  H1  HOH B  80       3.913   6.213   3.474  1.00  0.00           H  
+HETATM  458  H2  HOH B  80       3.808   7.628   2.944  1.00  0.00           H  
+HETATM  459 OM   HOH B  80       3.569   7.027   3.550  1.00  0.00          EP  
+HETATM  460  O   HOH B  81      -5.765  -7.522  -5.794  1.00  0.00           O  
+HETATM  461  H1  HOH B  81      -5.963  -8.174  -5.122  1.00  0.00           H  
+HETATM  462  H2  HOH B  81      -4.842  -7.664  -6.002  1.00  0.00           H  
+HETATM  463 OM   HOH B  81      -5.688  -7.607  -5.745  1.00  0.00          EP  
+HETATM  464  O   HOH B  82       8.483   3.611  -8.077  1.00  0.00           O  
+HETATM  465  H1  HOH B  82       8.460   4.326  -8.713  1.00  0.00           H  
+HETATM  466  H2  HOH B  82       7.565   3.365  -7.960  1.00  0.00           H  
+HETATM  467 OM   HOH B  82       8.382   3.661  -8.132  1.00  0.00          EP  
+HETATM  468  O   HOH B  83       5.046  -0.548  -7.115  1.00  0.00           O  
+HETATM  469  H1  HOH B  83       5.662  -0.024  -6.603  1.00  0.00           H  
+HETATM  470  H2  HOH B  83       5.172  -1.443  -6.800  1.00  0.00           H  
+HETATM  471 OM   HOH B  83       5.125  -0.588  -7.027  1.00  0.00          EP  
+HETATM  472  O   HOH B  84      -5.657   6.115  -1.377  1.00  0.00           O  
+HETATM  473  H1  HOH B  84      -5.959   6.258  -0.480  1.00  0.00           H  
+HETATM  474  H2  HOH B  84      -6.401   5.708  -1.819  1.00  0.00           H  
+HETATM  475 OM   HOH B  84      -5.768   6.087  -1.328  1.00  0.00          EP  
+HETATM  476  O   HOH B  85      -5.421  10.207   2.308  1.00  0.00           O  
+HETATM  477  H1  HOH B  85      -4.989  10.469   3.120  1.00  0.00           H  
+HETATM  478  H2  HOH B  85      -5.463  11.010   1.788  1.00  0.00           H  
+HETATM  479 OM   HOH B  85      -5.379  10.321   2.339  1.00  0.00          EP  
+HETATM  480  O   HOH B  86      -5.359   0.830  -8.311  1.00  0.00           O  
+HETATM  481  H1  HOH B  86      -4.852   1.364  -7.698  1.00  0.00           H  
+HETATM  482  H2  HOH B  86      -4.701   0.419  -8.871  1.00  0.00           H  
+HETATM  483 OM   HOH B  86      -5.234   0.843  -8.305  1.00  0.00          EP  
+HETATM  484  O   HOH B  87       4.214  -5.710  -6.410  1.00  0.00           O  
+HETATM  485  H1  HOH B  87       5.164  -5.805  -6.343  1.00  0.00           H  
+HETATM  486  H2  HOH B  87       4.031  -5.789  -7.346  1.00  0.00           H  
+HETATM  487 OM   HOH B  87       4.296  -5.728  -6.503  1.00  0.00          EP  
+HETATM  488  O   HOH B  88       4.673  -1.062   7.679  1.00  0.00           O  
+HETATM  489  H1  HOH B  88       4.260  -1.605   8.351  1.00  0.00           H  
+HETATM  490  H2  HOH B  88       4.616  -0.171   8.023  1.00  0.00           H  
+HETATM  491 OM   HOH B  88       4.622  -1.025   7.788  1.00  0.00          EP  
+HETATM  492  O   HOH B  89       2.914  -5.498   6.157  1.00  0.00           O  
+HETATM  493  H1  HOH B  89       3.869  -5.436   6.169  1.00  0.00           H  
+HETATM  494  H2  HOH B  89       2.710  -6.176   6.801  1.00  0.00           H  
+HETATM  495 OM   HOH B  89       2.994  -5.564   6.227  1.00  0.00          EP  
+HETATM  496  O   HOH B  90      -6.454  -3.115  -8.272  1.00  0.00           O  
+HETATM  497  H1  HOH B  90      -5.526  -2.991  -8.471  1.00  0.00           H  
+HETATM  498  H2  HOH B  90      -6.755  -2.253  -7.987  1.00  0.00           H  
+HETATM  499 OM   HOH B  90      -6.387  -3.010  -8.263  1.00  0.00          EP  
+HETATM  500  O   HOH B  91      -5.658  -4.026   7.475  1.00  0.00           O  
+HETATM  501  H1  HOH B  91      -5.286  -3.721   8.303  1.00  0.00           H  
+HETATM  502  H2  HOH B  91      -4.915  -4.045   6.871  1.00  0.00           H  
+HETATM  503 OM   HOH B  91      -5.539  -3.995   7.499  1.00  0.00          EP  
+HETATM  504  O   HOH B  92      -7.256  -5.349  -6.898  1.00  0.00           O  
+HETATM  505  H1  HOH B  92      -6.860  -4.578  -7.304  1.00  0.00           H  
+HETATM  506  H2  HOH B  92      -6.513  -5.898  -6.649  1.00  0.00           H  
+HETATM  507 OM   HOH B  92      -7.135  -5.325  -6.915  1.00  0.00          EP  
+HETATM  508  O   HOH B  93       7.216   7.176  10.196  1.00  0.00           O  
+HETATM  509  H1  HOH B  93       6.541   7.854  10.177  1.00  0.00           H  
+HETATM  510  H2  HOH B  93       7.101   6.699   9.374  1.00  0.00           H  
+HETATM  511 OM   HOH B  93       7.132   7.197  10.106  1.00  0.00          EP  
+HETATM  512  O   HOH B  94       6.667   0.729   6.583  1.00  0.00           O  
+HETATM  513  H1  HOH B  94       6.369  -0.127   6.891  1.00  0.00           H  
+HETATM  514  H2  HOH B  94       6.105   1.356   7.037  1.00  0.00           H  
+HETATM  515 OM   HOH B  94       6.575   0.704   6.664  1.00  0.00          EP  
+HETATM  516  O   HOH B  95       4.738   1.583   8.458  1.00  0.00           O  
+HETATM  517  H1  HOH B  95       5.114   2.233   9.051  1.00  0.00           H  
+HETATM  518  H2  HOH B  95       3.792   1.676   8.568  1.00  0.00           H  
+HETATM  519 OM   HOH B  95       4.677   1.662   8.533  1.00  0.00          EP  
+HETATM  520  O   HOH B  96       1.828  -8.086  -7.048  1.00  0.00           O  
+HETATM  521  H1  HOH B  96       2.669  -8.449  -6.769  1.00  0.00           H  
+HETATM  522  H2  HOH B  96       1.750  -8.343  -7.967  1.00  0.00           H  
+HETATM  523 OM   HOH B  96       1.910  -8.152  -7.117  1.00  0.00          EP  
+HETATM  524  O   HOH B  97      -0.700  -0.202   9.271  1.00  0.00           O  
+HETATM  525  H1  HOH B  97       0.088   0.338   9.208  1.00  0.00           H  
+HETATM  526  H2  HOH B  97      -1.336   0.353   9.722  1.00  0.00           H  
+HETATM  527 OM   HOH B  97      -0.684  -0.085   9.312  1.00  0.00          EP  
+HETATM  528  O   HOH B  98       5.716  -5.732   6.352  1.00  0.00           O  
+HETATM  529  H1  HOH B  98       6.242  -6.021   7.098  1.00  0.00           H  
+HETATM  530  H2  HOH B  98       5.857  -4.786   6.312  1.00  0.00           H  
+HETATM  531 OM   HOH B  98       5.788  -5.662   6.428  1.00  0.00          EP  
+HETATM  532  O   HOH B  99      -0.681   4.784   4.367  1.00  0.00           O  
+HETATM  533  H1  HOH B  99      -0.319   4.274   3.642  1.00  0.00           H  
+HETATM  534  H2  HOH B  99      -0.401   4.315   5.153  1.00  0.00           H  
+HETATM  535 OM   HOH B  99      -0.612   4.679   4.374  1.00  0.00          EP  
+HETATM  536  O   HOH B 100       6.905  -2.501   3.032  1.00  0.00           O  
+HETATM  537  H1  HOH B 100       6.769  -1.592   3.300  1.00  0.00           H  
+HETATM  538  H2  HOH B 100       6.662  -2.517   2.106  1.00  0.00           H  
+HETATM  539 OM   HOH B 100       6.865  -2.406   2.962  1.00  0.00          EP  
+HETATM  540  O   HOH B 101      -6.389   9.714  -9.784  1.00  0.00           O  
+HETATM  541  H1  HOH B 101      -6.228   9.821  -8.847  1.00  0.00           H  
+HETATM  542  H2  HOH B 101      -7.247  10.113  -9.928  1.00  0.00           H  
+HETATM  543 OM   HOH B 101      -6.463   9.768  -9.700  1.00  0.00          EP  
+HETATM  544  O   HOH B 102     -10.363   5.658  -9.964  1.00  0.00           O  
+HETATM  545  H1  HOH B 102     -10.251   6.514 -10.376  1.00  0.00           H  
+HETATM  546  H2  HOH B 102      -9.713   5.099 -10.390  1.00  0.00           H  
+HETATM  547 OM   HOH B 102     -10.282   5.689 -10.053  1.00  0.00          EP  
+HETATM  548  O   HOH B 103      -5.259  -6.005  10.810  1.00  0.00           O  
+HETATM  549  H1  HOH B 103      -5.162  -6.929  11.040  1.00  0.00           H  
+HETATM  550  H2  HOH B 103      -6.027  -5.715  11.303  1.00  0.00           H  
+HETATM  551 OM   HOH B 103      -5.331  -6.073  10.887  1.00  0.00          EP  
+HETATM  552  O   HOH B 104      -9.525   0.403  -9.219  1.00  0.00           O  
+HETATM  553  H1  HOH B 104     -10.412   0.380  -8.859  1.00  0.00           H  
+HETATM  554  H2  HOH B 104      -9.226   1.299  -9.063  1.00  0.00           H  
+HETATM  555 OM   HOH B 104      -9.588   0.496  -9.164  1.00  0.00          EP  
+HETATM  556  O   HOH B 105       7.070  -7.778   3.588  1.00  0.00           O  
+HETATM  557  H1  HOH B 105       7.495  -6.958   3.336  1.00  0.00           H  
+HETATM  558  H2  HOH B 105       6.144  -7.639   3.389  1.00  0.00           H  
+HETATM  559 OM   HOH B 105       7.017  -7.676   3.540  1.00  0.00          EP  
+HETATM  560  O   HOH B 106      -1.827  -2.728  10.383  1.00  0.00           O  
+HETATM  561  H1  HOH B 106      -1.304  -3.434  10.005  1.00  0.00           H  
+HETATM  562  H2  HOH B 106      -1.435  -1.926  10.035  1.00  0.00           H  
+HETATM  563 OM   HOH B 106      -1.729  -2.718  10.306  1.00  0.00          EP  
+HETATM  564  O   HOH B 107      -9.859  -4.745   1.515  1.00  0.00           O  
+HETATM  565  H1  HOH B 107      -9.937  -3.878   1.912  1.00  0.00           H  
+HETATM  566  H2  HOH B 107     -10.053  -4.604   0.589  1.00  0.00           H  
+HETATM  567 OM   HOH B 107      -9.888  -4.638   1.459  1.00  0.00          EP  
+HETATM  568  O   HOH B 108      -2.538  -9.572  -8.436  1.00  0.00           O  
+HETATM  569  H1  HOH B 108      -3.212  -9.852  -9.056  1.00  0.00           H  
+HETATM  570  H2  HOH B 108      -1.992  -8.963  -8.933  1.00  0.00           H  
+HETATM  571 OM   HOH B 108      -2.552  -9.537  -8.555  1.00  0.00          EP  
+HETATM  572  O   HOH B 109      -0.638  -8.967  10.027  1.00  0.00           O  
+HETATM  573  H1  HOH B 109      -0.097  -8.257  10.373  1.00  0.00           H  
+HETATM  574  H2  HOH B 109      -0.013  -9.652   9.790  1.00  0.00           H  
+HETATM  575 OM   HOH B 109      -0.514  -8.965  10.039  1.00  0.00          EP  
+HETATM  576  O   HOH B 110      -7.631  -9.333   9.957  1.00  0.00           O  
+HETATM  577  H1  HOH B 110      -6.720  -9.191  10.213  1.00  0.00           H  
+HETATM  578  H2  HOH B 110      -8.078  -8.521  10.200  1.00  0.00           H  
+HETATM  579 OM   HOH B 110      -7.582  -9.231  10.010  1.00  0.00          EP  
+HETATM  580  O   HOH B 111      -4.342   3.574  -4.349  1.00  0.00           O  
+HETATM  581  H1  HOH B 111      -5.026   2.904  -4.354  1.00  0.00           H  
+HETATM  582  H2  HOH B 111      -4.164   3.728  -3.422  1.00  0.00           H  
+HETATM  583 OM   HOH B 111      -4.396   3.519  -4.251  1.00  0.00          EP  
+HETATM  584  O   HOH B 112      -0.215  -0.432   5.215  1.00  0.00           O  
+HETATM  585  H1  HOH B 112       0.443  -0.695   5.858  1.00  0.00           H  
+HETATM  586  H2  HOH B 112       0.161   0.339   4.789  1.00  0.00           H  
+HETATM  587 OM   HOH B 112      -0.105  -0.378   5.239  1.00  0.00          EP  
+HETATM  588  O   HOH B 113      -4.528  -3.457   9.908  1.00  0.00           O  
+HETATM  589  H1  HOH B 113      -4.543  -4.334  10.291  1.00  0.00           H  
+HETATM  590  H2  HOH B 113      -3.636  -3.144  10.060  1.00  0.00           H  
+HETATM  591 OM   HOH B 113      -4.434  -3.517   9.965  1.00  0.00          EP  
+HETATM  592  O   HOH B 114       1.195   1.563  -8.040  1.00  0.00           O  
+HETATM  593  H1  HOH B 114       1.862   2.224  -8.223  1.00  0.00           H  
+HETATM  594  H2  HOH B 114       0.625   1.577  -8.809  1.00  0.00           H  
+HETATM  595 OM   HOH B 114       1.205   1.635  -8.141  1.00  0.00          EP  
+HETATM  596  O   HOH B 115      -4.247  -1.387   6.151  1.00  0.00           O  
+HETATM  597  H1  HOH B 115      -3.501  -0.831   6.378  1.00  0.00           H  
+HETATM  598  H2  HOH B 115      -3.900  -2.278   6.180  1.00  0.00           H  
+HETATM  599 OM   HOH B 115      -4.130  -1.422   6.178  1.00  0.00          EP  
+HETATM  600  O   HOH B 116      -4.186   3.248  12.130  1.00  0.00           O  
+HETATM  601  H1  HOH B 116      -3.975   3.589  11.261  1.00  0.00           H  
+HETATM  602  H2  HOH B 116      -3.366   2.868  12.444  1.00  0.00           H  
+HETATM  603 OM   HOH B 116      -4.076   3.244  12.071  1.00  0.00          EP  
+HETATM  604  O   HOH B 117       6.823  -2.425  -9.115  1.00  0.00           O  
+HETATM  605  H1  HOH B 117       7.375  -2.511  -8.338  1.00  0.00           H  
+HETATM  606  H2  HOH B 117       6.907  -1.506  -9.369  1.00  0.00           H  
+HETATM  607 OM   HOH B 117       6.891  -2.336  -9.059  1.00  0.00          EP  
+HETATM  608  O   HOH B 118      -7.167   5.431  -5.189  1.00  0.00           O  
+HETATM  609  H1  HOH B 118      -6.359   5.937  -5.279  1.00  0.00           H  
+HETATM  610  H2  HOH B 118      -7.023   4.652  -5.726  1.00  0.00           H  
+HETATM  611 OM   HOH B 118      -7.066   5.402  -5.256  1.00  0.00          EP  
+HETATM  612  O   HOH B 119      -5.379  -6.863   4.745  1.00  0.00           O  
+HETATM  613  H1  HOH B 119      -5.242  -5.920   4.663  1.00  0.00           H  
+HETATM  614  H2  HOH B 119      -4.520  -7.211   4.986  1.00  0.00           H  
+HETATM  615 OM   HOH B 119      -5.273  -6.800   4.762  1.00  0.00          EP  
+HETATM  616  O   HOH B 120       2.303   4.220  -4.374  1.00  0.00           O  
+HETATM  617  H1  HOH B 120       1.818   3.438  -4.637  1.00  0.00           H  
+HETATM  618  H2  HOH B 120       2.639   4.012  -3.502  1.00  0.00           H  
+HETATM  619 OM   HOH B 120       2.287   4.114  -4.309  1.00  0.00          EP  
+HETATM  620  O   HOH B 121       3.520  -9.989   1.501  1.00  0.00           O  
+HETATM  621  H1  HOH B 121       4.355 -10.191   1.079  1.00  0.00           H  
+HETATM  622  H2  HOH B 121       3.745  -9.365   2.191  1.00  0.00           H  
+HETATM  623 OM   HOH B 121       3.633  -9.944   1.529  1.00  0.00          EP  
+HETATM  624  O   HOH B 122      -7.280   0.123  10.411  1.00  0.00           O  
+HETATM  625  H1  HOH B 122      -7.077   0.953  10.842  1.00  0.00           H  
+HETATM  626  H2  HOH B 122      -6.691   0.093   9.657  1.00  0.00           H  
+HETATM  627 OM   HOH B 122      -7.195   0.208  10.377  1.00  0.00          EP  
+HETATM  628  O   HOH B 123       3.514  11.576  -1.964  1.00  0.00           O  
+HETATM  629  H1  HOH B 123       4.320  11.149  -2.254  1.00  0.00           H  
+HETATM  630  H2  HOH B 123       3.563  12.458  -2.332  1.00  0.00           H  
+HETATM  631 OM   HOH B 123       3.605  11.625  -2.034  1.00  0.00          EP  
+HETATM  632  O   HOH B 124       7.230   5.000  11.835  1.00  0.00           O  
+HETATM  633  H1  HOH B 124       7.629   5.220  12.677  1.00  0.00           H  
+HETATM  634  H2  HOH B 124       7.263   5.814  11.333  1.00  0.00           H  
+HETATM  635 OM   HOH B 124       7.276   5.110  11.871  1.00  0.00          EP  
+HETATM  636  O   HOH B 125      -1.971   2.532 -10.313  1.00  0.00           O  
+HETATM  637  H1  HOH B 125      -1.051   2.507 -10.576  1.00  0.00           H  
+HETATM  638  H2  HOH B 125      -2.007   3.202  -9.630  1.00  0.00           H  
+HETATM  639 OM   HOH B 125      -1.877   2.601 -10.268  1.00  0.00          EP  
+HETATM  640  O   HOH B 126      -8.875  -2.100   7.970  1.00  0.00           O  
+HETATM  641  H1  HOH B 126      -9.283  -1.298   8.298  1.00  0.00           H  
+HETATM  642  H2  HOH B 126      -8.279  -2.368   8.669  1.00  0.00           H  
+HETATM  643 OM   HOH B 126      -8.855  -2.043   8.080  1.00  0.00          EP  
+HETATM  644  O   HOH B 127       1.909   8.636  -9.650  1.00  0.00           O  
+HETATM  645  H1  HOH B 127       0.973   8.492  -9.783  1.00  0.00           H  
+HETATM  646  H2  HOH B 127       2.327   7.860 -10.023  1.00  0.00           H  
+HETATM  647 OM   HOH B 127       1.854   8.538  -9.704  1.00  0.00          EP  
+HETATM  648  O   HOH B 128       3.150   4.556   9.323  1.00  0.00           O  
+HETATM  649  H1  HOH B 128       4.014   4.275   9.624  1.00  0.00           H  
+HETATM  650  H2  HOH B 128       2.710   3.745   9.068  1.00  0.00           H  
+HETATM  651 OM   HOH B 128       3.195   4.439   9.328  1.00  0.00          EP  
+HETATM  652  O   HOH B 129       1.510  -9.262  -9.570  1.00  0.00           O  
+HETATM  653  H1  HOH B 129       2.221  -9.856  -9.330  1.00  0.00           H  
+HETATM  654  H2  HOH B 129       1.920  -8.615 -10.144  1.00  0.00           H  
+HETATM  655 OM   HOH B 129       1.629  -9.257  -9.606  1.00  0.00          EP  
+HETATM  656  O   HOH B 130     -10.335  -7.010   7.783  1.00  0.00           O  
+HETATM  657  H1  HOH B 130     -11.263  -6.904   7.993  1.00  0.00           H  
+HETATM  658  H2  HOH B 130      -9.879  -6.799   8.597  1.00  0.00           H  
+HETATM  659 OM   HOH B 130     -10.386  -6.977   7.892  1.00  0.00          EP  
+HETATM  660  O   HOH B 131       1.022   6.905   4.799  1.00  0.00           O  
+HETATM  661  H1  HOH B 131       0.572   6.077   4.627  1.00  0.00           H  
+HETATM  662  H2  HOH B 131       1.892   6.788   4.419  1.00  0.00           H  
+HETATM  663 OM   HOH B 131       1.066   6.804   4.740  1.00  0.00          EP  
+HETATM  664  O   HOH B 132     -12.129  -7.059  -1.135  1.00  0.00           O  
+HETATM  665  H1  HOH B 132     -11.847  -7.142  -2.046  1.00  0.00           H  
+HETATM  666  H2  HOH B 132     -12.572  -6.212  -1.097  1.00  0.00           H  
+HETATM  667 OM   HOH B 132     -12.146  -6.978  -1.228  1.00  0.00          EP  
+HETATM  668  O   HOH B 133      -1.930   8.484   7.494  1.00  0.00           O  
+HETATM  669  H1  HOH B 133      -1.245   8.119   8.054  1.00  0.00           H  
+HETATM  670  H2  HOH B 133      -2.597   7.798   7.453  1.00  0.00           H  
+HETATM  671 OM   HOH B 133      -1.929   8.372   7.549  1.00  0.00          EP  
+HETATM  672  O   HOH B 134      -9.834   6.033  -1.130  1.00  0.00           O  
+HETATM  673  H1  HOH B 134      -9.439   6.817  -0.750  1.00  0.00           H  
+HETATM  674  H2  HOH B 134      -9.138   5.647  -1.662  1.00  0.00           H  
+HETATM  675 OM   HOH B 134      -9.717   6.075  -1.146  1.00  0.00          EP  
+HETATM  676  O   HOH B 135       0.589   2.320  -5.492  1.00  0.00           O  
+HETATM  677  H1  HOH B 135       0.855   2.032  -6.366  1.00  0.00           H  
+HETATM  678  H2  HOH B 135       0.070   3.109  -5.647  1.00  0.00           H  
+HETATM  679 OM   HOH B 135       0.562   2.373  -5.602  1.00  0.00          EP  
+HETATM  680  O   HOH B 136     -10.321  -7.464   0.831  1.00  0.00           O  
+HETATM  681  H1  HOH B 136     -11.022  -7.374   0.186  1.00  0.00           H  
+HETATM  682  H2  HOH B 136     -10.266  -6.604   1.248  1.00  0.00           H  
+HETATM  683 OM   HOH B 136     -10.390  -7.363   0.807  1.00  0.00          EP  
+HETATM  684  O   HOH B 137      -0.194   7.059   9.209  1.00  0.00           O  
+HETATM  685  H1  HOH B 137      -0.430   6.235   8.782  1.00  0.00           H  
+HETATM  686  H2  HOH B 137       0.427   6.806   9.892  1.00  0.00           H  
+HETATM  687 OM   HOH B 137      -0.153   6.944   9.236  1.00  0.00          EP  
+HETATM  688  O   HOH B 138       0.715  -4.654  -8.228  1.00  0.00           O  
+HETATM  689  H1  HOH B 138       0.260  -5.076  -8.957  1.00  0.00           H  
+HETATM  690  H2  HOH B 138       0.332  -5.050  -7.445  1.00  0.00           H  
+HETATM  691 OM   HOH B 138       0.625  -4.741  -8.223  1.00  0.00          EP  
+HETATM  692  O   HOH B 139      -1.911   6.924  -5.072  1.00  0.00           O  
+HETATM  693  H1  HOH B 139      -2.761   6.634  -5.404  1.00  0.00           H  
+HETATM  694  H2  HOH B 139      -2.124   7.499  -4.337  1.00  0.00           H  
+HETATM  695 OM   HOH B 139      -2.024   6.954  -5.029  1.00  0.00          EP  
+HETATM  696  O   HOH B 140      -0.018  -5.589  -5.749  1.00  0.00           O  
+HETATM  697  H1  HOH B 140       0.798  -5.609  -5.249  1.00  0.00           H  
+HETATM  698  H2  HOH B 140      -0.486  -6.378  -5.477  1.00  0.00           H  
+HETATM  699 OM   HOH B 140       0.019  -5.675  -5.667  1.00  0.00          EP  
+HETATM  700  O   HOH B 141     -11.742   8.551  -7.526  1.00  0.00           O  
+HETATM  701  H1  HOH B 141     -10.816   8.757  -7.651  1.00  0.00           H  
+HETATM  702  H2  HOH B 141     -11.778   7.594  -7.533  1.00  0.00           H  
+HETATM  703 OM   HOH B 141     -11.647   8.470  -7.540  1.00  0.00          EP  
+HETATM  704  O   HOH B 142       5.066   8.859   9.510  1.00  0.00           O  
+HETATM  705  H1  HOH B 142       4.400   9.526   9.675  1.00  0.00           H  
+HETATM  706  H2  HOH B 142       4.594   8.151   9.072  1.00  0.00           H  
+HETATM  707 OM   HOH B 142       4.945   8.855   9.481  1.00  0.00          EP  
+HETATM  708  O   HOH B 143      -6.247   8.868   5.575  1.00  0.00           O  
+HETATM  709  H1  HOH B 143      -5.504   9.426   5.345  1.00  0.00           H  
+HETATM  710  H2  HOH B 143      -5.927   7.976   5.445  1.00  0.00           H  
+HETATM  711 OM   HOH B 143      -6.134   8.833   5.536  1.00  0.00          EP  
+HETATM  712  O   HOH B 144      -6.890   8.571  -4.833  1.00  0.00           O  
+HETATM  713  H1  HOH B 144      -6.301   8.530  -4.080  1.00  0.00           H  
+HETATM  714  H2  HOH B 144      -7.712   8.909  -4.477  1.00  0.00           H  
+HETATM  715 OM   HOH B 144      -6.915   8.603  -4.715  1.00  0.00          EP  
+HETATM  716  O   HOH B 145      -9.438   6.660  -5.991  1.00  0.00           O  
+HETATM  717  H1  HOH B 145      -9.838   6.849  -5.142  1.00  0.00           H  
+HETATM  718  H2  HOH B 145      -8.603   6.244  -5.776  1.00  0.00           H  
+HETATM  719 OM   HOH B 145      -9.391   6.636  -5.878  1.00  0.00          EP  
+HETATM  720  O   HOH B 146      -5.348   5.728  -8.332  1.00  0.00           O  
+HETATM  721  H1  HOH B 146      -6.048   6.204  -8.778  1.00  0.00           H  
+HETATM  722  H2  HOH B 146      -5.369   4.852  -8.719  1.00  0.00           H  
+HETATM  723 OM   HOH B 146      -5.425   5.685  -8.421  1.00  0.00          EP  
+HETATM  724  O   HOH B 147       3.935   6.826   8.013  1.00  0.00           O  
+HETATM  725  H1  HOH B 147       3.649   6.012   8.429  1.00  0.00           H  
+HETATM  726  H2  HOH B 147       3.131   7.214   7.668  1.00  0.00           H  
+HETATM  727 OM   HOH B 147       3.819   6.780   8.020  1.00  0.00          EP  
+HETATM  728  O   HOH B 148      -3.533   9.581  -7.596  1.00  0.00           O  
+HETATM  729  H1  HOH B 148      -3.152  10.107  -8.298  1.00  0.00           H  
+HETATM  730  H2  HOH B 148      -3.111   9.902  -6.799  1.00  0.00           H  
+HETATM  731 OM   HOH B 148      -3.447   9.671  -7.586  1.00  0.00          EP  
+HETATM  732  O   HOH B 149      -1.798   9.295   4.880  1.00  0.00           O  
+HETATM  733  H1  HOH B 149      -1.685   9.052   5.799  1.00  0.00           H  
+HETATM  734  H2  HOH B 149      -1.937   8.464   4.427  1.00  0.00           H  
+HETATM  735 OM   HOH B 149      -1.801   9.181   4.929  1.00  0.00          EP  
+HETATM  736  O   HOH B 150      -8.597   8.123   0.087  1.00  0.00           O  
+HETATM  737  H1  HOH B 150      -9.116   8.387   0.846  1.00  0.00           H  
+HETATM  738  H2  HOH B 150      -7.849   7.655   0.457  1.00  0.00           H  
+HETATM  739 OM   HOH B 150      -8.573   8.101   0.207  1.00  0.00          EP  
+HETATM  740  O   HOH B 151      -8.710   2.901  -8.482  1.00  0.00           O  
+HETATM  741  H1  HOH B 151      -8.483   3.507  -9.187  1.00  0.00           H  
+HETATM  742  H2  HOH B 151      -7.983   2.968  -7.863  1.00  0.00           H  
+HETATM  743 OM   HOH B 151      -8.608   2.973  -8.491  1.00  0.00          EP  
+HETATM  744  O   HOH B 152      -7.797   4.937  -2.594  1.00  0.00           O  
+HETATM  745  H1  HOH B 152      -7.608   5.132  -3.512  1.00  0.00           H  
+HETATM  746  H2  HOH B 152      -7.853   3.982  -2.558  1.00  0.00           H  
+HETATM  747 OM   HOH B 152      -7.783   4.856  -2.688  1.00  0.00          EP  
+HETATM  748  O   HOH B 153     -11.491   5.751  -7.514  1.00  0.00           O  
+HETATM  749  H1  HOH B 153     -10.724   5.995  -6.996  1.00  0.00           H  
+HETATM  750  H2  HOH B 153     -11.162   5.679  -8.410  1.00  0.00           H  
+HETATM  751 OM   HOH B 153     -11.374   5.769  -7.554  1.00  0.00          EP  
+HETATM  752  O   HOH B 154      -0.542  -8.901  -2.329  1.00  0.00           O  
+HETATM  753  H1  HOH B 154       0.070  -9.583  -2.605  1.00  0.00           H  
+HETATM  754  H2  HOH B 154      -0.175  -8.565  -1.512  1.00  0.00           H  
+HETATM  755 OM   HOH B 154      -0.438  -8.938  -2.271  1.00  0.00          EP  
+HETATM  756  O   HOH B 155      -0.875   8.481  -9.757  1.00  0.00           O  
+HETATM  757  H1  HOH B 155      -1.494   7.869  -9.358  1.00  0.00           H  
+HETATM  758  H2  HOH B 155      -1.134   8.519 -10.677  1.00  0.00           H  
+HETATM  759 OM   HOH B 155      -0.969   8.420  -9.812  1.00  0.00          EP  
+HETATM  760  O   HOH B 156     -10.886   3.090  -6.892  1.00  0.00           O  
+HETATM  761  H1  HOH B 156     -11.257   3.959  -7.043  1.00  0.00           H  
+HETATM  762  H2  HOH B 156     -10.118   3.054  -7.462  1.00  0.00           H  
+HETATM  763 OM   HOH B 156     -10.843   3.179  -6.969  1.00  0.00          EP  
+HETATM  764  O   HOH B 157      -4.120   2.179   6.892  1.00  0.00           O  
+HETATM  765  H1  HOH B 157      -3.949   2.755   7.637  1.00  0.00           H  
+HETATM  766  H2  HOH B 157      -3.399   1.549   6.906  1.00  0.00           H  
+HETATM  767 OM   HOH B 157      -4.025   2.173   6.973  1.00  0.00          EP  
+HETATM  768  O   HOH B 158      -7.558   9.789  -1.820  1.00  0.00           O  
+HETATM  769  H1  HOH B 158      -7.926   9.304  -1.081  1.00  0.00           H  
+HETATM  770  H2  HOH B 158      -8.258   9.801  -2.473  1.00  0.00           H  
+HETATM  771 OM   HOH B 158      -7.672   9.739  -1.811  1.00  0.00          EP  
+HETATM  772  O   HOH B 159      -7.854   9.897   3.605  1.00  0.00           O  
+HETATM  773  H1  HOH B 159      -7.160  10.022   2.958  1.00  0.00           H  
+HETATM  774  H2  HOH B 159      -7.447   9.372   4.294  1.00  0.00           H  
+HETATM  775 OM   HOH B 159      -7.737   9.854   3.609  1.00  0.00          EP  
+HETATM  776  O   HOH B 160       5.171  -8.761 -10.211  1.00  0.00           O  
+HETATM  777  H1  HOH B 160       5.590  -9.126 -10.990  1.00  0.00           H  
+HETATM  778  H2  HOH B 160       4.771  -9.516  -9.778  1.00  0.00           H  
+HETATM  779 OM   HOH B 160       5.173  -8.881 -10.248  1.00  0.00          EP  
+HETATM  780  O   HOH B 161     -11.297   3.573   3.178  1.00  0.00           O  
+HETATM  781  H1  HOH B 161     -12.234   3.468   3.341  1.00  0.00           H  
+HETATM  782  H2  HOH B 161     -11.229   4.399   2.697  1.00  0.00           H  
+HETATM  783 OM   HOH B 161     -11.390   3.650   3.144  1.00  0.00          EP  
+HETATM  784  O   HOH B 162      -1.272  -8.316   2.548  1.00  0.00           O  
+HETATM  785  H1  HOH B 162      -0.912  -8.228   3.430  1.00  0.00           H  
+HETATM  786  H2  HOH B 162      -0.977  -7.530   2.089  1.00  0.00           H  
+HETATM  787 OM   HOH B 162      -1.202  -8.223   2.593  1.00  0.00          EP  
+HETATM  788  O   HOH B 163      -8.127   5.805   5.348  1.00  0.00           O  
+HETATM  789  H1  HOH B 163      -8.488   6.286   6.093  1.00  0.00           H  
+HETATM  790  H2  HOH B 163      -7.179   5.902   5.437  1.00  0.00           H  
+HETATM  791 OM   HOH B 163      -8.064   5.867   5.437  1.00  0.00          EP  
+HETATM  792  O   HOH B 164      -9.385   9.608  -3.931  1.00  0.00           O  
+HETATM  793  H1  HOH B 164      -9.747   8.764  -3.663  1.00  0.00           H  
+HETATM  794  H2  HOH B 164     -10.047   9.978  -4.516  1.00  0.00           H  
+HETATM  795 OM   HOH B 164      -9.494   9.558  -3.965  1.00  0.00          EP  
+HETATM  796  O   HOH B 165       2.943  10.211   6.715  1.00  0.00           O  
+HETATM  797  H1  HOH B 165       3.624   9.822   6.166  1.00  0.00           H  
+HETATM  798  H2  HOH B 165       2.326   9.497   6.873  1.00  0.00           H  
+HETATM  799 OM   HOH B 165       2.950  10.093   6.673  1.00  0.00          EP  
+HETATM  800  O   HOH B 166      -5.238   8.551  -2.597  1.00  0.00           O  
+HETATM  801  H1  HOH B 166      -5.936   9.079  -2.210  1.00  0.00           H  
+HETATM  802  H2  HOH B 166      -5.329   7.692  -2.184  1.00  0.00           H  
+HETATM  803 OM   HOH B 166      -5.322   8.515  -2.512  1.00  0.00          EP  
+HETATM  804  O   HOH B 167      -2.180   4.388  -8.253  1.00  0.00           O  
+HETATM  805  H1  HOH B 167      -2.394   5.299  -8.457  1.00  0.00           H  
+HETATM  806  H2  HOH B 167      -1.519   4.445  -7.563  1.00  0.00           H  
+HETATM  807 OM   HOH B 167      -2.132   4.491  -8.201  1.00  0.00          EP  
+HETATM  808  O   HOH B 168      -0.318 -11.149  -8.297  1.00  0.00           O  
+HETATM  809  H1  HOH B 168      -1.165 -10.705  -8.338  1.00  0.00           H  
+HETATM  810  H2  HOH B 168       0.248 -10.641  -8.877  1.00  0.00           H  
+HETATM  811 OM   HOH B 168      -0.348 -11.048  -8.363  1.00  0.00          EP  
+HETATM  812  O   HOH B 169      -9.169 -11.107  -7.902  1.00  0.00           O  
+HETATM  813  H1  HOH B 169      -8.357 -11.305  -7.434  1.00  0.00           H  
+HETATM  814  H2  HOH B 169      -9.845 -11.120  -7.225  1.00  0.00           H  
+HETATM  815 OM   HOH B 169      -9.154 -11.129  -7.780  1.00  0.00          EP  
+HETATM  816  O   HOH B 170      -2.561   8.880  -3.268  1.00  0.00           O  
+HETATM  817  H1  HOH B 170      -3.484   8.811  -3.023  1.00  0.00           H  
+HETATM  818  H2  HOH B 170      -2.140   9.280  -2.507  1.00  0.00           H  
+HETATM  819 OM   HOH B 170      -2.615   8.916  -3.161  1.00  0.00          EP  
+HETATM  820  O   HOH B 171      -4.675   7.555   2.745  1.00  0.00           O  
+HETATM  821  H1  HOH B 171      -3.726   7.435   2.763  1.00  0.00           H  
+HETATM  822  H2  HOH B 171      -4.796   8.475   2.512  1.00  0.00           H  
+HETATM  823 OM   HOH B 171      -4.587   7.640   2.722  1.00  0.00          EP  
+HETATM  824  O   HOH B 172       0.763 -10.343   1.391  1.00  0.00           O  
+HETATM  825  H1  HOH B 172       1.714 -10.410   1.480  1.00  0.00           H  
+HETATM  826  H2  HOH B 172       0.448 -10.205   2.284  1.00  0.00           H  
+HETATM  827 OM   HOH B 172       0.831 -10.335   1.496  1.00  0.00          EP  
+HETATM  828  O   HOH B 173       2.082   9.833   1.221  1.00  0.00           O  
+HETATM  829  H1  HOH B 173       1.456   9.513   1.871  1.00  0.00           H  
+HETATM  830  H2  HOH B 173       2.938   9.576   1.565  1.00  0.00           H  
+HETATM  831 OM   HOH B 173       2.107   9.771   1.327  1.00  0.00          EP  
+HETATM  832  O   HOH B 174      -5.514 -12.232   7.414  1.00  0.00           O  
+HETATM  833  H1  HOH B 174      -4.907 -12.860   7.807  1.00  0.00           H  
+HETATM  834  H2  HOH B 174      -6.217 -12.142   8.057  1.00  0.00           H  
+HETATM  835 OM   HOH B 174      -5.524 -12.290   7.524  1.00  0.00          EP  
+HETATM  836  O   HOH B 175       4.357   1.106 -10.405  1.00  0.00           O  
+HETATM  837  H1  HOH B 175       4.038   1.991 -10.224  1.00  0.00           H  
+HETATM  838  H2  HOH B 175       3.718   0.530  -9.985  1.00  0.00           H  
+HETATM  839 OM   HOH B 175       4.255   1.139 -10.341  1.00  0.00          EP  
+HETATM  840  O   HOH B 176      -2.188   1.802  10.295  1.00  0.00           O  
+HETATM  841  H1  HOH B 176      -1.450   2.377  10.497  1.00  0.00           H  
+HETATM  842  H2  HOH B 176      -2.837   2.377   9.890  1.00  0.00           H  
+HETATM  843 OM   HOH B 176      -2.178   1.924  10.273  1.00  0.00          EP  
+HETATM  844  O   HOH B 177       7.317   2.468  -4.405  1.00  0.00           O  
+HETATM  845  H1  HOH B 177       7.513   3.389  -4.579  1.00  0.00           H  
+HETATM  846  H2  HOH B 177       7.260   2.411  -3.451  1.00  0.00           H  
+HETATM  847 OM   HOH B 177       7.332   2.560  -4.322  1.00  0.00          EP  
+HETATM  848  O   HOH B 178      -5.312   6.325   5.099  1.00  0.00           O  
+HETATM  849  H1  HOH B 178      -5.132   6.703   4.238  1.00  0.00           H  
+HETATM  850  H2  HOH B 178      -4.760   5.544   5.137  1.00  0.00           H  
+HETATM  851 OM   HOH B 178      -5.234   6.282   5.011  1.00  0.00          EP  
+HETATM  852  O   HOH B 179      -5.499  -7.526  -9.908  1.00  0.00           O  
+HETATM  853  H1  HOH B 179      -5.074  -6.846  -9.386  1.00  0.00           H  
+HETATM  854  H2  HOH B 179      -5.815  -8.160  -9.265  1.00  0.00           H  
+HETATM  855 OM   HOH B 179      -5.488  -7.521  -9.784  1.00  0.00          EP  
+HETATM  856  O   HOH B 180       7.359   2.234  -1.681  1.00  0.00           O  
+HETATM  857  H1  HOH B 180       6.529   2.170  -1.209  1.00  0.00           H  
+HETATM  858  H2  HOH B 180       7.899   2.810  -1.141  1.00  0.00           H  
+HETATM  859 OM   HOH B 180       7.328   2.289  -1.573  1.00  0.00          EP  
+HETATM  860  O   HOH B 181     -10.543   5.847   1.720  1.00  0.00           O  
+HETATM  861  H1  HOH B 181     -10.501   6.747   2.042  1.00  0.00           H  
+HETATM  862  H2  HOH B 181     -10.560   5.933   0.767  1.00  0.00           H  
+HETATM  863 OM   HOH B 181     -10.540   5.952   1.652  1.00  0.00          EP  
+HETATM  864  O   HOH B 182       0.252   8.790   3.009  1.00  0.00           O  
+HETATM  865  H1  HOH B 182      -0.280   9.367   3.556  1.00  0.00           H  
+HETATM  866  H2  HOH B 182       0.639   8.167   3.624  1.00  0.00           H  
+HETATM  867 OM   HOH B 182       0.236   8.785   3.133  1.00  0.00          EP  
+HETATM  868  O   HOH B 183       0.317   8.635  -4.913  1.00  0.00           O  
+HETATM  869  H1  HOH B 183       0.786   8.740  -5.741  1.00  0.00           H  
+HETATM  870  H2  HOH B 183      -0.437   8.088  -5.133  1.00  0.00           H  
+HETATM  871 OM   HOH B 183       0.287   8.588  -5.025  1.00  0.00          EP  
+HETATM  872  O   HOH B 184      -8.029  -6.717  -9.133  1.00  0.00           O  
+HETATM  873  H1  HOH B 184      -7.201  -6.844  -9.595  1.00  0.00           H  
+HETATM  874  H2  HOH B 184      -7.808  -6.146  -8.397  1.00  0.00           H  
+HETATM  875 OM   HOH B 184      -7.917  -6.670  -9.103  1.00  0.00          EP  
+HETATM  876  O   HOH B 185       5.966  11.258  -8.197  1.00  0.00           O  
+HETATM  877  H1  HOH B 185       5.058  10.955  -8.197  1.00  0.00           H  
+HETATM  878  H2  HOH B 185       5.912  12.181  -8.444  1.00  0.00           H  
+HETATM  879 OM   HOH B 185       5.863  11.324  -8.223  1.00  0.00          EP  
+HETATM  880  O   HOH B 186     -12.293  -8.659  -5.907  1.00  0.00           O  
+HETATM  881  H1  HOH B 186     -11.855  -9.509  -5.867  1.00  0.00           H  
+HETATM  882  H2  HOH B 186     -13.140  -8.844  -6.313  1.00  0.00           H  
+HETATM  883 OM   HOH B 186     -12.336  -8.769  -5.946  1.00  0.00          EP  
+HETATM  884  O   HOH B 187       3.254  11.060   9.334  1.00  0.00           O  
+HETATM  885  H1  HOH B 187       3.012  10.696   8.483  1.00  0.00           H  
+HETATM  886  H2  HOH B 187       4.020  11.606   9.152  1.00  0.00           H  
+HETATM  887 OM   HOH B 187       3.310  11.080   9.224  1.00  0.00          EP  
+HETATM  888  O   HOH B 188      -6.844   3.352   8.740  1.00  0.00           O  
+HETATM  889  H1  HOH B 188      -6.860   2.967   9.616  1.00  0.00           H  
+HETATM  890  H2  HOH B 188      -5.931   3.608   8.608  1.00  0.00           H  
+HETATM  891 OM   HOH B 188      -6.748   3.338   8.820  1.00  0.00          EP  
+HETATM  892  O   HOH B 189      -0.110   3.570  10.422  1.00  0.00           O  
+HETATM  893  H1  HOH B 189       0.525   2.968  10.034  1.00  0.00           H  
+HETATM  894  H2  HOH B 189      -0.483   4.038   9.675  1.00  0.00           H  
+HETATM  895 OM   HOH B 189      -0.082   3.556  10.301  1.00  0.00          EP  
+HETATM  896  O   HOH B 190       1.454   5.794  11.048  1.00  0.00           O  
+HETATM  897  H1  HOH B 190       0.860   5.050  11.148  1.00  0.00           H  
+HETATM  898  H2  HOH B 190       2.157   5.465  10.488  1.00  0.00           H  
+HETATM  899 OM   HOH B 190       1.466   5.680  10.999  1.00  0.00          EP  
+HETATM  900  O   HOH B 191      -7.192   7.105  -9.987  1.00  0.00           O  
+HETATM  901  H1  HOH B 191      -8.078   7.355 -10.251  1.00  0.00           H  
+HETATM  902  H2  HOH B 191      -6.707   7.930  -9.964  1.00  0.00           H  
+HETATM  903 OM   HOH B 191      -7.235   7.219 -10.013  1.00  0.00          EP  
+HETATM  904  O   HOH B 192      -1.959   7.090   3.231  1.00  0.00           O  
+HETATM  905  H1  HOH B 192      -1.626   6.270   3.597  1.00  0.00           H  
+HETATM  906  H2  HOH B 192      -1.184   7.529   2.882  1.00  0.00           H  
+HETATM  907 OM   HOH B 192      -1.841   7.049   3.233  1.00  0.00          EP  
+HETATM  908  O   HOH B 193      -3.079  -8.350   8.866  1.00  0.00           O  
+HETATM  909  H1  HOH B 193      -2.927  -7.457   8.559  1.00  0.00           H  
+HETATM  910  H2  HOH B 193      -2.241  -8.621   9.241  1.00  0.00           H  
+HETATM  911 OM   HOH B 193      -2.973  -8.284   8.873  1.00  0.00          EP  
+HETATM  912  O   HOH B 194      -6.146   9.906  -7.006  1.00  0.00           O  
+HETATM  913  H1  HOH B 194      -5.209   9.789  -7.162  1.00  0.00           H  
+HETATM  914  H2  HOH B 194      -6.321   9.409  -6.207  1.00  0.00           H  
+HETATM  915 OM   HOH B 194      -6.065   9.841  -6.937  1.00  0.00          EP  
+HETATM  916  O   HOH B 195      -9.049  10.537  -9.616  1.00  0.00           O  
+HETATM  917  H1  HOH B 195      -9.091   9.963  -8.852  1.00  0.00           H  
+HETATM  918  H2  HOH B 195      -9.187  11.416  -9.264  1.00  0.00           H  
+HETATM  919 OM   HOH B 195      -9.068  10.570  -9.497  1.00  0.00          EP  
+HETATM  920  O   HOH B 196      -8.998   7.824  10.268  1.00  0.00           O  
+HETATM  921  H1  HOH B 196      -8.749   6.900  10.293  1.00  0.00           H  
+HETATM  922  H2  HOH B 196      -8.171   8.293  10.158  1.00  0.00           H  
+HETATM  923 OM   HOH B 196      -8.883   7.775  10.259  1.00  0.00          EP  
+HETATM  924  O   HOH B 197       1.473 -10.698   9.269  1.00  0.00           O  
+HETATM  925  H1  HOH B 197       2.025 -11.467   9.410  1.00  0.00           H  
+HETATM  926  H2  HOH B 197       2.090  -9.975   9.160  1.00  0.00           H  
+HETATM  927 OM   HOH B 197       1.597 -10.703   9.272  1.00  0.00          EP  
+HETATM  928  O   HOH B 198      -4.163   6.882   7.597  1.00  0.00           O  
+HETATM  929  H1  HOH B 198      -4.531   6.713   6.729  1.00  0.00           H  
+HETATM  930  H2  HOH B 198      -4.027   6.013   7.974  1.00  0.00           H  
+HETATM  931 OM   HOH B 198      -4.187   6.771   7.544  1.00  0.00          EP  
+HETATM  932  O   HOH B 199       6.483   5.654   7.996  1.00  0.00           O  
+HETATM  933  H1  HOH B 199       6.968   5.557   7.176  1.00  0.00           H  
+HETATM  934  H2  HOH B 199       5.684   6.119   7.748  1.00  0.00           H  
+HETATM  935 OM   HOH B 199       6.450   5.694   7.882  1.00  0.00          EP  
+HETATM  936  O   HOH B 200       1.078  -9.609   6.677  1.00  0.00           O  
+HETATM  937  H1  HOH B 200       0.966 -10.305   7.325  1.00  0.00           H  
+HETATM  938  H2  HOH B 200       1.629  -8.960   7.115  1.00  0.00           H  
+HETATM  939 OM   HOH B 200       1.125  -9.614   6.793  1.00  0.00          EP  
+HETATM  940  O   HOH B 201      -3.691  10.097   8.794  1.00  0.00           O  
+HETATM  941  H1  HOH B 201      -3.007   9.668   8.280  1.00  0.00           H  
+HETATM  942  H2  HOH B 201      -3.229  10.765   9.299  1.00  0.00           H  
+HETATM  943 OM   HOH B 201      -3.569  10.122   8.793  1.00  0.00          EP  
+HETATM  944  O   HOH B 202       4.146  -3.018  -9.149  1.00  0.00           O  
+HETATM  945  H1  HOH B 202       5.091  -2.868  -9.172  1.00  0.00           H  
+HETATM  946  H2  HOH B 202       3.765  -2.193  -9.451  1.00  0.00           H  
+HETATM  947 OM   HOH B 202       4.206  -2.914  -9.184  1.00  0.00          EP  
+HETATM  948  O   HOH B 203       2.131   8.232  -6.971  1.00  0.00           O  
+HETATM  949  H1  HOH B 203       2.023   8.384  -7.910  1.00  0.00           H  
+HETATM  950  H2  HOH B 203       2.230   7.283  -6.892  1.00  0.00           H  
+HETATM  951 OM   HOH B 203       2.130   8.147  -7.063  1.00  0.00          EP  
+HETATM  952  O   HOH B 204      -3.695  -9.232 -10.995  1.00  0.00           O  
+HETATM  953  H1  HOH B 204      -2.828  -8.826 -11.004  1.00  0.00           H  
+HETATM  954  H2  HOH B 204      -4.272  -8.559 -10.634  1.00  0.00           H  
+HETATM  955 OM   HOH B 204      -3.664  -9.117 -10.957  1.00  0.00          EP  
+HETATM  956  O   HOH B 205      -7.468 -12.005   9.328  1.00  0.00           O  
+HETATM  957  H1  HOH B 205      -7.567 -11.117   9.672  1.00  0.00           H  
+HETATM  958  H2  HOH B 205      -8.307 -12.193   8.906  1.00  0.00           H  
+HETATM  959 OM   HOH B 205      -7.568 -11.930   9.319  1.00  0.00          EP  
+HETATM  960  O   HOH B 206       5.541  -5.212   2.183  1.00  0.00           O  
+HETATM  961  H1  HOH B 206       5.608  -4.432   1.632  1.00  0.00           H  
+HETATM  962  H2  HOH B 206       4.680  -5.143   2.594  1.00  0.00           H  
+HETATM  963 OM   HOH B 206       5.457  -5.121   2.168  1.00  0.00          EP  
+HETATM  964  O   HOH B 207      10.468  -3.100   1.701  1.00  0.00           O  
+HETATM  965  H1  HOH B 207      10.497  -2.187   1.415  1.00  0.00           H  
+HETATM  966  H2  HOH B 207      10.623  -3.606   0.904  1.00  0.00           H  
+HETATM  967 OM   HOH B 207      10.487  -3.056   1.585  1.00  0.00          EP  
+HETATM  968  O   HOH B 208      10.869  -4.449  -0.785  1.00  0.00           O  
+HETATM  969  H1  HOH B 208      10.368  -4.128  -1.535  1.00  0.00           H  
+HETATM  970  H2  HOH B 208      11.771  -4.187  -0.970  1.00  0.00           H  
+HETATM  971 OM   HOH B 208      10.912  -4.387  -0.885  1.00  0.00          EP  
+HETATM  972  O   HOH B 209      -8.487  -6.331   5.795  1.00  0.00           O  
+HETATM  973  H1  HOH B 209      -8.306  -5.394   5.869  1.00  0.00           H  
+HETATM  974  H2  HOH B 209      -9.240  -6.476   6.368  1.00  0.00           H  
+HETATM  975 OM   HOH B 209      -8.548  -6.246   5.864  1.00  0.00          EP  
+HETATM  976  O   HOH B 210       6.636   0.340  -9.154  1.00  0.00           O  
+HETATM  977  H1  HOH B 210       5.998   0.601  -9.818  1.00  0.00           H  
+HETATM  978  H2  HOH B 210       6.107  -0.019  -8.441  1.00  0.00           H  
+HETATM  979 OM   HOH B 210       6.511   0.329  -9.149  1.00  0.00          EP  
+HETATM  980  O   HOH B 211       5.683  -7.159   0.310  1.00  0.00           O  
+HETATM  981  H1  HOH B 211       6.018  -6.679  -0.447  1.00  0.00           H  
+HETATM  982  H2  HOH B 211       5.708  -6.525   1.027  1.00  0.00           H  
+HETATM  983 OM   HOH B 211       5.721  -7.040   0.305  1.00  0.00          EP  
+HETATM  984  O   HOH B 212       3.198  -5.582  -9.013  1.00  0.00           O  
+HETATM  985  H1  HOH B 212       2.328  -5.358  -8.682  1.00  0.00           H  
+HETATM  986  H2  HOH B 212       3.598  -4.739  -9.225  1.00  0.00           H  
+HETATM  987 OM   HOH B 212       3.147  -5.468  -9.001  1.00  0.00          EP  
+HETATM  988  O   HOH B 213      -9.982   8.485   2.396  1.00  0.00           O  
+HETATM  989  H1  HOH B 213     -10.868   8.680   2.703  1.00  0.00           H  
+HETATM  990  H2  HOH B 213      -9.415   9.041   2.929  1.00  0.00           H  
+HETATM  991 OM   HOH B 213     -10.016   8.565   2.485  1.00  0.00          EP  
+HETATM  992  O   HOH B 214       1.253  -1.111   7.438  1.00  0.00           O  
+HETATM  993  H1  HOH B 214       0.488  -1.034   8.007  1.00  0.00           H  
+HETATM  994  H2  HOH B 214       1.766  -0.323   7.616  1.00  0.00           H  
+HETATM  995 OM   HOH B 214       1.226  -1.019   7.517  1.00  0.00          EP  
+HETATM  996  O   HOH B 215       5.854  10.338  -2.641  1.00  0.00           O  
+HETATM  997  H1  HOH B 215       6.591  10.930  -2.488  1.00  0.00           H  
+HETATM  998  H2  HOH B 215       6.131   9.796  -3.380  1.00  0.00           H  
+HETATM  999 OM   HOH B 215       5.962  10.343  -2.703  1.00  0.00          EP  
+HETATM 1000  O   HOH B 216       2.573  -3.083  -6.884  1.00  0.00           O  
+HETATM 1001  H1  HOH B 216       3.187  -3.039  -7.617  1.00  0.00           H  
+HETATM 1002  H2  HOH B 216       1.831  -3.584  -7.223  1.00  0.00           H  
+HETATM 1003 OM   HOH B 216       2.559  -3.132  -6.998  1.00  0.00          EP  
+HETATM 1004  O   HOH B 217      -5.167  -9.441   7.201  1.00  0.00           O  
+HETATM 1005  H1  HOH B 217      -4.343  -9.163   7.601  1.00  0.00           H  
+HETATM 1006  H2  HOH B 217      -5.162 -10.395   7.281  1.00  0.00           H  
+HETATM 1007 OM   HOH B 217      -5.078  -9.513   7.252  1.00  0.00          EP  
+HETATM 1008  O   HOH B 218      -2.511  -5.842   7.744  1.00  0.00           O  
+HETATM 1009  H1  HOH B 218      -2.825  -5.095   7.233  1.00  0.00           H  
+HETATM 1010  H2  HOH B 218      -1.778  -5.495   8.252  1.00  0.00           H  
+HETATM 1011 OM   HOH B 218      -2.467  -5.725   7.744  1.00  0.00          EP  
+HETATM 1012  O   HOH B 219       8.010   5.203   5.755  1.00  0.00           O  
+HETATM 1013  H1  HOH B 219       7.617   4.928   4.926  1.00  0.00           H  
+HETATM 1014  H2  HOH B 219       8.481   4.430   6.065  1.00  0.00           H  
+HETATM 1015 OM   HOH B 219       8.018   5.091   5.699  1.00  0.00          EP  
+HETATM 1016  O   HOH B 220     -10.294  -8.750 -10.176  1.00  0.00           O  
+HETATM 1017  H1  HOH B 220     -10.449  -7.843 -10.443  1.00  0.00           H  
+HETATM 1018  H2  HOH B 220     -11.015  -9.242 -10.570  1.00  0.00           H  
+HETATM 1019 OM   HOH B 220     -10.388  -8.705 -10.247  1.00  0.00          EP  
+HETATM 1020  O   HOH B 221       7.462   0.362  -6.069  1.00  0.00           O  
+HETATM 1021  H1  HOH B 221       7.398   1.128  -5.499  1.00  0.00           H  
+HETATM 1022  H2  HOH B 221       8.140   0.592  -6.705  1.00  0.00           H  
+HETATM 1023 OM   HOH B 221       7.527   0.468  -6.076  1.00  0.00          EP  
+HETATM 1024  O   HOH B 222      -9.798   1.891  -4.640  1.00  0.00           O  
+HETATM 1025  H1  HOH B 222     -10.218   2.458  -5.286  1.00  0.00           H  
+HETATM 1026  H2  HOH B 222      -9.718   1.044  -5.080  1.00  0.00           H  
+HETATM 1027 OM   HOH B 222      -9.835   1.861  -4.756  1.00  0.00          EP  
+HETATM 1028  O   HOH B 223       8.127   5.812  -9.624  1.00  0.00           O  
+HETATM 1029  H1  HOH B 223       7.215   6.058  -9.470  1.00  0.00           H  
+HETATM 1030  H2  HOH B 223       8.627   6.600  -9.411  1.00  0.00           H  
+HETATM 1031 OM   HOH B 223       8.083   5.923  -9.585  1.00  0.00          EP  
+HETATM 1032  O   HOH B 224       6.406 -10.321  -2.403  1.00  0.00           O  
+HETATM 1033  H1  HOH B 224       6.255 -10.170  -1.470  1.00  0.00           H  
+HETATM 1034  H2  HOH B 224       7.117 -10.961  -2.431  1.00  0.00           H  
+HETATM 1035 OM   HOH B 224       6.466 -10.373  -2.306  1.00  0.00          EP  
+HETATM 1036  O   HOH B 225       8.650  -5.720   0.265  1.00  0.00           O  
+HETATM 1037  H1  HOH B 225       9.466  -5.357  -0.081  1.00  0.00           H  
+HETATM 1038  H2  HOH B 225       8.082  -5.807  -0.501  1.00  0.00           H  
+HETATM 1039 OM   HOH B 225       8.676  -5.690   0.146  1.00  0.00          EP  
+HETATM 1040  O   HOH B 226      11.378   8.552   3.064  1.00  0.00           O  
+HETATM 1041  H1  HOH B 226      11.022   8.072   3.812  1.00  0.00           H  
+HETATM 1042  H2  HOH B 226      10.618   8.737   2.513  1.00  0.00           H  
+HETATM 1043 OM   HOH B 226      11.259   8.520   3.085  1.00  0.00          EP  
+HETATM 1044  O   HOH B 227      -9.884  -1.213  -0.616  1.00  0.00           O  
+HETATM 1045  H1  HOH B 227      -9.188  -0.589  -0.411  1.00  0.00           H  
+HETATM 1046  H2  HOH B 227     -10.262  -0.891  -1.434  1.00  0.00           H  
+HETATM 1047 OM   HOH B 227      -9.850  -1.112  -0.682  1.00  0.00          EP  
+HETATM 1048  O   HOH B 228       8.378  11.692  -1.989  1.00  0.00           O  
+HETATM 1049  H1  HOH B 228       8.944  12.299  -1.512  1.00  0.00           H  
+HETATM 1050  H2  HOH B 228       8.368  10.900  -1.451  1.00  0.00           H  
+HETATM 1051 OM   HOH B 228       8.437  11.672  -1.881  1.00  0.00          EP  
+HETATM 1052  O   HOH B 229     -11.044  -7.335  -3.659  1.00  0.00           O  
+HETATM 1053  H1  HOH B 229     -11.556  -7.826  -4.300  1.00  0.00           H  
+HETATM 1054  H2  HOH B 229     -10.535  -6.716  -4.182  1.00  0.00           H  
+HETATM 1055 OM   HOH B 229     -11.044  -7.321  -3.783  1.00  0.00          EP  
+HETATM 1056  O   HOH B 230      -5.508 -11.307   1.073  1.00  0.00           O  
+HETATM 1057  H1  HOH B 230      -4.589 -11.048   1.141  1.00  0.00           H  
+HETATM 1058  H2  HOH B 230      -5.756 -11.079   0.177  1.00  0.00           H  
+HETATM 1059 OM   HOH B 230      -5.437 -11.255   0.984  1.00  0.00          EP  
+HETATM 1060  O   HOH B 231      -0.313  -5.592 -10.654  1.00  0.00           O  
+HETATM 1061  H1  HOH B 231      -0.875  -4.830 -10.796  1.00  0.00           H  
+HETATM 1062  H2  HOH B 231       0.164  -5.696 -11.477  1.00  0.00           H  
+HETATM 1063 OM   HOH B 231      -0.322  -5.522 -10.757  1.00  0.00          EP  
+HETATM 1064  O   HOH B 232      -2.948  -7.606   5.676  1.00  0.00           O  
+HETATM 1065  H1  HOH B 232      -2.826  -7.004   6.411  1.00  0.00           H  
+HETATM 1066  H2  HOH B 232      -2.063  -7.888   5.447  1.00  0.00           H  
+HETATM 1067 OM   HOH B 232      -2.841  -7.572   5.730  1.00  0.00          EP  
+HETATM 1068  O   HOH B 233       6.023  -9.882   0.272  1.00  0.00           O  
+HETATM 1069  H1  HOH B 233       6.558 -10.142   1.022  1.00  0.00           H  
+HETATM 1070  H2  HOH B 233       5.994  -8.927   0.318  1.00  0.00           H  
+HETATM 1071 OM   HOH B 233       6.077  -9.808   0.357  1.00  0.00          EP  
+HETATM 1072  O   HOH B 234      -8.149   5.001   2.682  1.00  0.00           O  
+HETATM 1073  H1  HOH B 234      -8.997   5.317   2.369  1.00  0.00           H  
+HETATM 1074  H2  HOH B 234      -8.119   5.267   3.601  1.00  0.00           H  
+HETATM 1075 OM   HOH B 234      -8.236   5.063   2.747  1.00  0.00          EP  
+HETATM 1076  O   HOH B 235      -8.623  -6.715   9.883  1.00  0.00           O  
+HETATM 1077  H1  HOH B 235      -7.877  -6.572   9.300  1.00  0.00           H  
+HETATM 1078  H2  HOH B 235      -8.483  -6.104  10.606  1.00  0.00           H  
+HETATM 1079 OM   HOH B 235      -8.529  -6.634   9.898  1.00  0.00          EP  
+HETATM 1080  O   HOH B 236       7.465  -0.796   0.289  1.00  0.00           O  
+HETATM 1081  H1  HOH B 236       7.445   0.085   0.663  1.00  0.00           H  
+HETATM 1082  H2  HOH B 236       7.686  -0.661  -0.633  1.00  0.00           H  
+HETATM 1083 OM   HOH B 236       7.486  -0.687   0.230  1.00  0.00          EP  
+HETATM 1084  O   HOH B 237     -10.451  -3.897  -1.047  1.00  0.00           O  
+HETATM 1085  H1  HOH B 237      -9.788  -4.222  -1.656  1.00  0.00           H  
+HETATM 1086  H2  HOH B 237     -10.244  -2.969  -0.939  1.00  0.00           H  
+HETATM 1087 OM   HOH B 237     -10.358  -3.833  -1.100  1.00  0.00          EP  
+HETATM 1088  O   HOH B 238      -7.874  -3.726   5.996  1.00  0.00           O  
+HETATM 1089  H1  HOH B 238      -7.045  -3.814   6.466  1.00  0.00           H  
+HETATM 1090  H2  HOH B 238      -8.430  -3.215   6.584  1.00  0.00           H  
+HETATM 1091 OM   HOH B 238      -7.845  -3.681   6.109  1.00  0.00          EP  
+HETATM 1092  O   HOH B 239      -6.540  -9.077  -7.923  1.00  0.00           O  
+HETATM 1093  H1  HOH B 239      -6.345  -8.495  -7.188  1.00  0.00           H  
+HETATM 1094  H2  HOH B 239      -6.496  -9.958  -7.550  1.00  0.00           H  
+HETATM 1095 OM   HOH B 239      -6.514  -9.109  -7.805  1.00  0.00          EP  
+HETATM 1096  O   HOH B 240       7.274  -8.122  -3.870  1.00  0.00           O  
+HETATM 1097  H1  HOH B 240       7.025  -8.875  -3.335  1.00  0.00           H  
+HETATM 1098  H2  HOH B 240       7.182  -7.370  -3.284  1.00  0.00           H  
+HETATM 1099 OM   HOH B 240       7.238  -8.122  -3.751  1.00  0.00          EP  
+HETATM 1100  O   HOH B 241       9.083  -3.792  -2.774  1.00  0.00           O  
+HETATM 1101  H1  HOH B 241       8.329  -4.361  -2.623  1.00  0.00           H  
+HETATM 1102  H2  HOH B 241       8.774  -3.146  -3.410  1.00  0.00           H  
+HETATM 1103 OM   HOH B 241       8.970  -3.784  -2.826  1.00  0.00          EP  
+HETATM 1104  O   HOH B 242       6.797  -5.387  -5.343  1.00  0.00           O  
+HETATM 1105  H1  HOH B 242       6.697  -5.443  -4.393  1.00  0.00           H  
+HETATM 1106  H2  HOH B 242       7.546  -5.950  -5.539  1.00  0.00           H  
+HETATM 1107 OM   HOH B 242       6.867  -5.453  -5.263  1.00  0.00          EP  
+HETATM 1108  O   HOH B 243      -8.461   5.152  10.013  1.00  0.00           O  
+HETATM 1109  H1  HOH B 243      -9.372   5.056   9.737  1.00  0.00           H  
+HETATM 1110  H2  HOH B 243      -7.976   4.541   9.459  1.00  0.00           H  
+HETATM 1111 OM   HOH B 243      -8.506   5.077   9.925  1.00  0.00          EP  
+HETATM 1112  O   HOH B 244       0.392  -8.009   0.019  1.00  0.00           O  
+HETATM 1113  H1  HOH B 244       1.317  -7.767  -0.011  1.00  0.00           H  
+HETATM 1114  H2  HOH B 244       0.368  -8.804   0.551  1.00  0.00           H  
+HETATM 1115 OM   HOH B 244       0.488  -8.068   0.073  1.00  0.00          EP  
+HETATM 1116  O   HOH B 245      -8.029  -6.136   3.041  1.00  0.00           O  
+HETATM 1117  H1  HOH B 245      -8.345  -6.142   3.944  1.00  0.00           H  
+HETATM 1118  H2  HOH B 245      -8.676  -5.615   2.564  1.00  0.00           H  
+HETATM 1119 OM   HOH B 245      -8.132  -6.081   3.086  1.00  0.00          EP  
+HETATM 1120  O   HOH B 246     -10.619   7.204  -3.575  1.00  0.00           O  
+HETATM 1121  H1  HOH B 246     -10.585   6.734  -2.742  1.00  0.00           H  
+HETATM 1122  H2  HOH B 246     -11.530   7.128  -3.857  1.00  0.00           H  
+HETATM 1123 OM   HOH B 246     -10.712   7.146  -3.516  1.00  0.00          EP  
+HETATM 1124  O   HOH B 247      -1.002   4.761   8.125  1.00  0.00           O  
+HETATM 1125  H1  HOH B 247      -0.632   4.137   7.500  1.00  0.00           H  
+HETATM 1126  H2  HOH B 247      -1.911   4.481   8.235  1.00  0.00           H  
+HETATM 1127 OM   HOH B 247      -1.059   4.664   8.070  1.00  0.00          EP  
+HETATM 1128  O   HOH B 248       8.166  -5.326   2.907  1.00  0.00           O  
+HETATM 1129  H1  HOH B 248       7.237  -5.107   2.830  1.00  0.00           H  
+HETATM 1130  H2  HOH B 248       8.444  -5.513   2.011  1.00  0.00           H  
+HETATM 1131 OM   HOH B 248       8.097  -5.322   2.804  1.00  0.00          EP  
+HETATM 1132  O   HOH B 249      -8.632  -1.158 -11.307  1.00  0.00           O  
+HETATM 1133  H1  HOH B 249      -8.994  -0.545 -10.667  1.00  0.00           H  
+HETATM 1134  H2  HOH B 249      -8.209  -0.601 -11.960  1.00  0.00           H  
+HETATM 1135 OM   HOH B 249      -8.625  -1.033 -11.308  1.00  0.00          EP  
+HETATM 1136  O   HOH B 250       3.022   6.335 -10.623  1.00  0.00           O  
+HETATM 1137  H1  HOH B 250       3.040   5.486 -10.181  1.00  0.00           H  
+HETATM 1138  H2  HOH B 250       2.566   6.166 -11.447  1.00  0.00           H  
+HETATM 1139 OM   HOH B 250       2.975   6.227 -10.664  1.00  0.00          EP  
+HETATM 1140  O   HOH B 251       8.618   2.490   5.340  1.00  0.00           O  
+HETATM 1141  H1  HOH B 251       8.121   2.850   4.606  1.00  0.00           H  
+HETATM 1142  H2  HOH B 251       8.017   1.874   5.758  1.00  0.00           H  
+HETATM 1143 OM   HOH B 251       8.501   2.462   5.306  1.00  0.00          EP  
+HETATM 1144  O   HOH B 252       8.547 -11.294   5.129  1.00  0.00           O  
+HETATM 1145  H1  HOH B 252       7.605 -11.194   5.263  1.00  0.00           H  
+HETATM 1146  H2  HOH B 252       8.929 -10.505   5.513  1.00  0.00           H  
+HETATM 1147 OM   HOH B 252       8.487 -11.199   5.184  1.00  0.00          EP  
+HETATM 1148  O   HOH B 253      -4.446   6.003  -5.691  1.00  0.00           O  
+HETATM 1149  H1  HOH B 253      -4.404   5.145  -5.268  1.00  0.00           H  
+HETATM 1150  H2  HOH B 253      -4.704   5.814  -6.593  1.00  0.00           H  
+HETATM 1151 OM   HOH B 253      -4.469   5.891  -5.742  1.00  0.00          EP  
+HETATM 1152  O   HOH B 254     -11.838   0.602  -7.643  1.00  0.00           O  
+HETATM 1153  H1  HOH B 254     -11.647   1.495  -7.356  1.00  0.00           H  
+HETATM 1154  H2  HOH B 254     -12.775   0.608  -7.837  1.00  0.00           H  
+HETATM 1155 OM   HOH B 254     -11.918   0.698  -7.633  1.00  0.00          EP  
+HETATM 1156  O   HOH B 255       8.556  -2.996  -6.959  1.00  0.00           O  
+HETATM 1157  H1  HOH B 255       9.478  -2.746  -7.030  1.00  0.00           H  
+HETATM 1158  H2  HOH B 255       8.301  -2.722  -6.078  1.00  0.00           H  
+HETATM 1159 OM   HOH B 255       8.627  -2.940  -6.873  1.00  0.00          EP  
+HETATM 1160  O   HOH B 256       3.951  -9.618  -6.165  1.00  0.00           O  
+HETATM 1161  H1  HOH B 256       3.826  -9.864  -5.248  1.00  0.00           H  
+HETATM 1162  H2  HOH B 256       4.886  -9.428  -6.237  1.00  0.00           H  
+HETATM 1163 OM   HOH B 256       4.037  -9.624  -6.075  1.00  0.00          EP  
+HETATM 1164  O   HOH B 257       6.158  -3.235   0.381  1.00  0.00           O  
+HETATM 1165  H1  HOH B 257       6.470  -2.365   0.132  1.00  0.00           H  
+HETATM 1166  H2  HOH B 257       6.437  -3.805  -0.335  1.00  0.00           H  
+HETATM 1167 OM   HOH B 257       6.221  -3.203   0.278  1.00  0.00          EP  
+HETATM 1168  O   HOH B 258       8.868   5.743   2.357  1.00  0.00           O  
+HETATM 1169  H1  HOH B 258       9.258   6.187   3.109  1.00  0.00           H  
+HETATM 1170  H2  HOH B 258       8.267   5.104   2.741  1.00  0.00           H  
+HETATM 1171 OM   HOH B 258       8.845   5.722   2.478  1.00  0.00          EP  
+HETATM 1172  O   HOH B 259      -9.831  -0.519  -5.873  1.00  0.00           O  
+HETATM 1173  H1  HOH B 259     -10.515  -0.349  -6.520  1.00  0.00           H  
+HETATM 1174  H2  HOH B 259      -9.041  -0.670  -6.393  1.00  0.00           H  
+HETATM 1175 OM   HOH B 259      -9.820  -0.517  -5.998  1.00  0.00          EP  
+HETATM 1176  O   HOH B 260       4.931  -3.163  -3.087  1.00  0.00           O  
+HETATM 1177  H1  HOH B 260       5.443  -3.860  -2.676  1.00  0.00           H  
+HETATM 1178  H2  HOH B 260       4.888  -2.474  -2.424  1.00  0.00           H  
+HETATM 1179 OM   HOH B 260       4.981  -3.164  -2.972  1.00  0.00          EP  
+HETATM 1180  O   HOH B 261       3.116  -7.835  -0.092  1.00  0.00           O  
+HETATM 1181  H1  HOH B 261       3.960  -7.438   0.126  1.00  0.00           H  
+HETATM 1182  H2  HOH B 261       3.119  -8.672   0.371  1.00  0.00           H  
+HETATM 1183 OM   HOH B 261       3.207  -7.882  -0.019  1.00  0.00          EP  
+HETATM 1184  O   HOH B 262       7.624  -5.126  -8.559  1.00  0.00           O  
+HETATM 1185  H1  HOH B 262       7.986  -4.545  -7.889  1.00  0.00           H  
+HETATM 1186  H2  HOH B 262       7.319  -4.536  -9.249  1.00  0.00           H  
+HETATM 1187 OM   HOH B 262       7.630  -5.001  -8.561  1.00  0.00          EP  
+HETATM 1188  O   HOH B 263       8.353  -8.378   5.974  1.00  0.00           O  
+HETATM 1189  H1  HOH B 263       7.833  -8.222   5.185  1.00  0.00           H  
+HETATM 1190  H2  HOH B 263       8.721  -7.522   6.192  1.00  0.00           H  
+HETATM 1191 OM   HOH B 263       8.337  -8.270   5.913  1.00  0.00          EP  
+HETATM 1192  O   HOH B 264       9.264   0.962  -8.100  1.00  0.00           O  
+HETATM 1193  H1  HOH B 264       9.167   1.914  -8.125  1.00  0.00           H  
+HETATM 1194  H2  HOH B 264       8.585   0.636  -8.690  1.00  0.00           H  
+HETATM 1195 OM   HOH B 264       9.181   1.029  -8.166  1.00  0.00          EP  
+HETATM 1196  O   HOH B 265      -7.147  -2.654  10.089  1.00  0.00           O  
+HETATM 1197  H1  HOH B 265      -7.214  -1.756  10.414  1.00  0.00           H  
+HETATM 1198  H2  HOH B 265      -6.206  -2.825  10.048  1.00  0.00           H  
+HETATM 1199 OM   HOH B 265      -7.054  -2.577  10.119  1.00  0.00          EP  
+HETATM 1200  O   HOH B 266      -7.654  -4.856  11.650  1.00  0.00           O  
+HETATM 1201  H1  HOH B 266      -7.547  -4.072  11.113  1.00  0.00           H  
+HETATM 1202  H2  HOH B 266      -7.942  -4.527  12.501  1.00  0.00           H  
+HETATM 1203 OM   HOH B 266      -7.673  -4.738  11.684  1.00  0.00          EP  
+HETATM 1204  O   HOH B 267       5.783   5.279  -6.638  1.00  0.00           O  
+HETATM 1205  H1  HOH B 267       5.707   4.373  -6.936  1.00  0.00           H  
+HETATM 1206  H2  HOH B 267       5.655   5.803  -7.429  1.00  0.00           H  
+HETATM 1207 OM   HOH B 267       5.761   5.238  -6.754  1.00  0.00          EP  
+HETATM 1208  O   HOH B 268       7.138  -4.679  11.557  1.00  0.00           O  
+HETATM 1209  H1  HOH B 268       7.888  -5.023  11.073  1.00  0.00           H  
+HETATM 1210  H2  HOH B 268       6.408  -5.243  11.301  1.00  0.00           H  
+HETATM 1211 OM   HOH B 268       7.140  -4.776  11.478  1.00  0.00          EP  
+HETATM 1212  O   HOH B 269     -10.733  -7.122  -7.567  1.00  0.00           O  
+HETATM 1213  H1  HOH B 269     -11.149  -6.730  -8.335  1.00  0.00           H  
+HETATM 1214  H2  HOH B 269     -11.438  -7.599  -7.129  1.00  0.00           H  
+HETATM 1215 OM   HOH B 269     -10.853  -7.131  -7.602  1.00  0.00          EP  
+HETATM 1216  O   HOH B 270       4.904  -5.776   9.906  1.00  0.00           O  
+HETATM 1217  H1  HOH B 270       4.235  -6.356   9.543  1.00  0.00           H  
+HETATM 1218  H2  HOH B 270       5.691  -5.969   9.395  1.00  0.00           H  
+HETATM 1219 OM   HOH B 270       4.917  -5.859   9.813  1.00  0.00          EP  
+HETATM 1220  O   HOH B 271       7.237  -6.304   8.565  1.00  0.00           O  
+HETATM 1221  H1  HOH B 271       7.419  -7.237   8.675  1.00  0.00           H  
+HETATM 1222  H2  HOH B 271       8.014  -5.865   8.912  1.00  0.00           H  
+HETATM 1223 OM   HOH B 271       7.339  -6.357   8.614  1.00  0.00          EP  
+HETATM 1224  O   HOH B 272       6.725  -2.893   9.555  1.00  0.00           O  
+HETATM 1225  H1  HOH B 272       6.892  -3.407  10.345  1.00  0.00           H  
+HETATM 1226  H2  HOH B 272       5.784  -2.723   9.574  1.00  0.00           H  
+HETATM 1227 OM   HOH B 272       6.643  -2.929   9.641  1.00  0.00          EP  
+HETATM 1228  O   HOH B 273      10.017  -0.423   1.112  1.00  0.00           O  
+HETATM 1229  H1  HOH B 273       9.168  -0.736   0.800  1.00  0.00           H  
+HETATM 1230  H2  HOH B 273       9.903   0.522   1.211  1.00  0.00           H  
+HETATM 1231 OM   HOH B 273       9.915  -0.356   1.089  1.00  0.00          EP  
+HETATM 1232  O   HOH B 274       9.358  -4.990   9.770  1.00  0.00           O  
+HETATM 1233  H1  HOH B 274       9.398  -4.136   9.340  1.00  0.00           H  
+HETATM 1234  H2  HOH B 274      10.160  -5.033  10.292  1.00  0.00           H  
+HETATM 1235 OM   HOH B 274       9.448  -4.904   9.780  1.00  0.00          EP  
+HETATM 1236  O   HOH B 275      -9.974  -2.048   2.055  1.00  0.00           O  
+HETATM 1237  H1  HOH B 275     -10.686  -1.640   2.548  1.00  0.00           H  
+HETATM 1238  H2  HOH B 275     -10.063  -1.697   1.169  1.00  0.00           H  
+HETATM 1239 OM   HOH B 275     -10.059  -1.967   2.013  1.00  0.00          EP  
+HETATM 1240  O   HOH B 276       8.176   1.730   1.312  1.00  0.00           O  
+HETATM 1241  H1  HOH B 276       8.402   2.565   0.901  1.00  0.00           H  
+HETATM 1242  H2  HOH B 276       7.456   1.942   1.905  1.00  0.00           H  
+HETATM 1243 OM   HOH B 276       8.124   1.842   1.331  1.00  0.00          EP  
+HETATM 1244  O   HOH B 277      -9.805   3.600   5.524  1.00  0.00           O  
+HETATM 1245  H1  HOH B 277      -9.263   4.384   5.438  1.00  0.00           H  
+HETATM 1246  H2  HOH B 277     -10.340   3.589   4.731  1.00  0.00           H  
+HETATM 1247 OM   HOH B 277      -9.804   3.682   5.431  1.00  0.00          EP  
+HETATM 1248  O   HOH B 278      -8.244   1.851   6.875  1.00  0.00           O  
+HETATM 1249  H1  HOH B 278      -7.689   2.405   7.425  1.00  0.00           H  
+HETATM 1250  H2  HOH B 278      -8.802   2.467   6.400  1.00  0.00           H  
+HETATM 1251 OM   HOH B 278      -8.244   1.976   6.883  1.00  0.00          EP  
+HETATM 1252  O   HOH B 279       6.244  -3.121   6.810  1.00  0.00           O  
+HETATM 1253  H1  HOH B 279       5.596  -2.417   6.800  1.00  0.00           H  
+HETATM 1254  H2  HOH B 279       6.479  -3.218   7.733  1.00  0.00           H  
+HETATM 1255 OM   HOH B 279       6.200  -3.056   6.907  1.00  0.00          EP  
+HETATM 1256  O   HOH B 280       4.223  -7.971   3.240  1.00  0.00           O  
+HETATM 1257  H1  HOH B 280       4.255  -8.138   4.182  1.00  0.00           H  
+HETATM 1258  H2  HOH B 280       3.745  -7.145   3.159  1.00  0.00           H  
+HETATM 1259 OM   HOH B 280       4.175  -7.900   3.332  1.00  0.00          EP  
+HETATM 1260  O   HOH B 281      -5.052  -8.759  10.696  1.00  0.00           O  
+HETATM 1261  H1  HOH B 281      -4.364  -8.657  10.039  1.00  0.00           H  
+HETATM 1262  H2  HOH B 281      -4.595  -9.070  11.477  1.00  0.00           H  
+HETATM 1263 OM   HOH B 281      -4.930  -8.781  10.709  1.00  0.00          EP  
+HETATM 1264  O   HOH B 282     -11.410   2.411   8.395  1.00  0.00           O  
+HETATM 1265  H1  HOH B 282     -11.626   2.234   7.479  1.00  0.00           H  
+HETATM 1266  H2  HOH B 282     -10.849   1.681   8.655  1.00  0.00           H  
+HETATM 1267 OM   HOH B 282     -11.373   2.314   8.325  1.00  0.00          EP  
+HETATM 1268  O   HOH B 283      -9.507   0.440   8.798  1.00  0.00           O  
+HETATM 1269  H1  HOH B 283      -8.842   0.379   9.484  1.00  0.00           H  
+HETATM 1270  H2  HOH B 283      -9.078   0.921   8.090  1.00  0.00           H  
+HETATM 1271 OM   HOH B 283      -9.390   0.485   8.796  1.00  0.00          EP  
+HETATM 1272  O   HOH B 284      -8.514  -3.600 -10.104  1.00  0.00           O  
+HETATM 1273  H1  HOH B 284      -8.591  -2.746 -10.531  1.00  0.00           H  
+HETATM 1274  H2  HOH B 284      -7.805  -3.489  -9.471  1.00  0.00           H  
+HETATM 1275 OM   HOH B 284      -8.447  -3.497 -10.082  1.00  0.00          EP  
+HETATM 1276  O   HOH B 285       1.689  -3.754   7.946  1.00  0.00           O  
+HETATM 1277  H1  HOH B 285       1.588  -2.860   7.618  1.00  0.00           H  
+HETATM 1278  H2  HOH B 285       2.100  -4.229   7.224  1.00  0.00           H  
+HETATM 1279 OM   HOH B 285       1.722  -3.709   7.834  1.00  0.00          EP  
+HETATM 1280  O   HOH B 286       5.705   3.789   9.859  1.00  0.00           O  
+HETATM 1281  H1  HOH B 286       6.177   4.032  10.655  1.00  0.00           H  
+HETATM 1282  H2  HOH B 286       6.074   4.354   9.180  1.00  0.00           H  
+HETATM 1283 OM   HOH B 286       5.795   3.875   9.871  1.00  0.00          EP  
+HETATM 1284  O   HOH B 287      -7.541  -9.319   4.725  1.00  0.00           O  
+HETATM 1285  H1  HOH B 287      -7.161 -10.194   4.812  1.00  0.00           H  
+HETATM 1286  H2  HOH B 287      -8.285  -9.319   5.327  1.00  0.00           H  
+HETATM 1287 OM   HOH B 287      -7.579  -9.413   4.798  1.00  0.00          EP  
+HETATM 1288  O   HOH B 288      -8.778  -8.634  -5.881  1.00  0.00           O  
+HETATM 1289  H1  HOH B 288      -8.169  -8.991  -5.234  1.00  0.00           H  
+HETATM 1290  H2  HOH B 288      -8.969  -7.750  -5.568  1.00  0.00           H  
+HETATM 1291 OM   HOH B 288      -8.733  -8.578  -5.779  1.00  0.00          EP  
+HETATM 1292  O   HOH B 289       9.253  -2.505   8.563  1.00  0.00           O  
+HETATM 1293  H1  HOH B 289       9.594  -1.616   8.663  1.00  0.00           H  
+HETATM 1294  H2  HOH B 289       8.358  -2.458   8.900  1.00  0.00           H  
+HETATM 1295 OM   HOH B 289       9.193  -2.405   8.609  1.00  0.00          EP  
+HETATM 1296  O   HOH B 290      10.131   4.935  -6.372  1.00  0.00           O  
+HETATM 1297  H1  HOH B 290       9.592   4.419  -6.971  1.00  0.00           H  
+HETATM 1298  H2  HOH B 290      10.872   5.225  -6.906  1.00  0.00           H  
+HETATM 1299 OM   HOH B 290      10.153   4.911  -6.493  1.00  0.00          EP  
+HETATM 1300  O   HOH B 291       5.900 -10.637   5.037  1.00  0.00           O  
+HETATM 1301  H1  HOH B 291       6.074 -10.551   4.100  1.00  0.00           H  
+HETATM 1302  H2  HOH B 291       5.562  -9.780   5.298  1.00  0.00           H  
+HETATM 1303 OM   HOH B 291       5.883 -10.536   4.965  1.00  0.00          EP  
+HETATM 1304  O   HOH B 292       3.815 -10.003  -3.369  1.00  0.00           O  
+HETATM 1305  H1  HOH B 292       4.733 -10.193  -3.176  1.00  0.00           H  
+HETATM 1306  H2  HOH B 292       3.719  -9.069  -3.184  1.00  0.00           H  
+HETATM 1307 OM   HOH B 292       3.903  -9.924  -3.329  1.00  0.00          EP  
+HETATM 1308  O   HOH B 293       3.831  -7.337  -2.663  1.00  0.00           O  
+HETATM 1309  H1  HOH B 293       4.659  -6.867  -2.567  1.00  0.00           H  
+HETATM 1310  H2  HOH B 293       3.536  -7.490  -1.765  1.00  0.00           H  
+HETATM 1311 OM   HOH B 293       3.888  -7.303  -2.557  1.00  0.00          EP  
+HETATM 1312  O   HOH B 294       4.519 -11.549   7.171  1.00  0.00           O  
+HETATM 1313  H1  HOH B 294       3.893 -12.218   6.894  1.00  0.00           H  
+HETATM 1314  H2  HOH B 294       5.027 -11.354   6.384  1.00  0.00           H  
+HETATM 1315 OM   HOH B 294       4.506 -11.600   7.058  1.00  0.00          EP  
+HETATM 1316  O   HOH B 295       6.595  -9.150  -6.335  1.00  0.00           O  
+HETATM 1317  H1  HOH B 295       6.891  -8.685  -5.552  1.00  0.00           H  
+HETATM 1318  H2  HOH B 295       6.831  -8.572  -7.061  1.00  0.00           H  
+HETATM 1319 OM   HOH B 295       6.652  -9.038  -6.329  1.00  0.00          EP  
+HETATM 1320  O   HOH B 296       9.452  -0.916   3.752  1.00  0.00           O  
+HETATM 1321  H1  HOH B 296       9.724  -0.613   2.886  1.00  0.00           H  
+HETATM 1322  H2  HOH B 296       8.668  -0.404   3.950  1.00  0.00           H  
+HETATM 1323 OM   HOH B 296       9.397  -0.829   3.681  1.00  0.00          EP  
+HETATM 1324  O   HOH B 297      -9.442   7.025   7.598  1.00  0.00           O  
+HETATM 1325  H1  HOH B 297      -9.339   7.389   8.477  1.00  0.00           H  
+HETATM 1326  H2  HOH B 297     -10.080   6.320   7.704  1.00  0.00           H  
+HETATM 1327 OM   HOH B 297      -9.499   6.989   7.703  1.00  0.00          EP  
+HETATM 1328  O   HOH B 298       4.959   6.704  -4.455  1.00  0.00           O  
+HETATM 1329  H1  HOH B 298       4.024   6.908  -4.479  1.00  0.00           H  
+HETATM 1330  H2  HOH B 298       5.109   6.173  -5.237  1.00  0.00           H  
+HETATM 1331 OM   HOH B 298       4.875   6.669  -4.541  1.00  0.00          EP  
+HETATM 1332  O   HOH B 299       9.133   8.790  -6.043  1.00  0.00           O  
+HETATM 1333  H1  HOH B 299       8.227   8.666  -5.760  1.00  0.00           H  
+HETATM 1334  H2  HOH B 299       9.425   9.573  -5.575  1.00  0.00           H  
+HETATM 1335 OM   HOH B 299       9.067   8.860  -5.963  1.00  0.00          EP  
+HETATM 1336  O   HOH B 300       8.884   8.473   1.769  1.00  0.00           O  
+HETATM 1337  H1  HOH B 300       8.757   8.714   0.851  1.00  0.00           H  
+HETATM 1338  H2  HOH B 300       8.826   7.517   1.776  1.00  0.00           H  
+HETATM 1339 OM   HOH B 300       8.864   8.396   1.672  1.00  0.00          EP  
+HETATM 1340  O   HOH B 301      10.037  10.230  -3.825  1.00  0.00           O  
+HETATM 1341  H1  HOH B 301       9.799   9.414  -3.384  1.00  0.00           H  
+HETATM 1342  H2  HOH B 301       9.544  10.906  -3.361  1.00  0.00           H  
+HETATM 1343 OM   HOH B 301       9.959  10.215  -3.728  1.00  0.00          EP  
+HETATM 1344  O   HOH B 302      -6.780   9.305   9.569  1.00  0.00           O  
+HETATM 1345  H1  HOH B 302      -7.245   9.315   8.732  1.00  0.00           H  
+HETATM 1346  H2  HOH B 302      -6.877  10.195   9.908  1.00  0.00           H  
+HETATM 1347 OM   HOH B 302      -6.840   9.401   9.516  1.00  0.00          EP  
+HETATM 1348  O   HOH B 303       7.645   5.540  -2.103  1.00  0.00           O  
+HETATM 1349  H1  HOH B 303       6.708   5.591  -1.916  1.00  0.00           H  
+HETATM 1350  H2  HOH B 303       7.692   5.253  -3.016  1.00  0.00           H  
+HETATM 1351 OM   HOH B 303       7.550   5.515  -2.181  1.00  0.00          EP  
+HETATM 1352  O   HOH B 304       8.293   9.269  -0.751  1.00  0.00           O  
+HETATM 1353  H1  HOH B 304       7.387   8.980  -0.646  1.00  0.00           H  
+HETATM 1354  H2  HOH B 304       8.657   8.681  -1.413  1.00  0.00           H  
+HETATM 1355 OM   HOH B 304       8.235   9.175  -0.810  1.00  0.00          EP  
+HETATM 1356  O   HOH B 305       9.568   7.228   4.722  1.00  0.00           O  
+HETATM 1357  H1  HOH B 305       9.242   8.075   5.026  1.00  0.00           H  
+HETATM 1358  H2  HOH B 305       9.067   6.584   5.223  1.00  0.00           H  
+HETATM 1359 OM   HOH B 305       9.480   7.249   4.808  1.00  0.00          EP  
+HETATM 1360  O   HOH B 306       6.928   8.563  -4.396  1.00  0.00           O  
+HETATM 1361  H1  HOH B 306       6.244   7.904  -4.508  1.00  0.00           H  
+HETATM 1362  H2  HOH B 306       7.601   8.126  -3.874  1.00  0.00           H  
+HETATM 1363 OM   HOH B 306       6.927   8.446  -4.353  1.00  0.00          EP  
+HETATM 1364  O   HOH B 307       8.703   4.113   0.013  1.00  0.00           O  
+HETATM 1365  H1  HOH B 307       8.833   4.680   0.774  1.00  0.00           H  
+HETATM 1366  H2  HOH B 307       8.391   4.702  -0.674  1.00  0.00           H  
+HETATM 1367 OM   HOH B 307       8.683   4.236   0.021  1.00  0.00          EP  
+HETATM 1368  O   HOH B 308       4.835   8.871   5.234  1.00  0.00           O  
+HETATM 1369  H1  HOH B 308       4.353   8.148   4.834  1.00  0.00           H  
+HETATM 1370  H2  HOH B 308       5.532   9.070   4.608  1.00  0.00           H  
+HETATM 1371 OM   HOH B 308       4.858   8.815   5.124  1.00  0.00          EP  
+HETATM 1372  O   HOH B 309     -10.976   5.032   8.919  1.00  0.00           O  
+HETATM 1373  H1  HOH B 309     -11.121   4.111   8.702  1.00  0.00           H  
+HETATM 1374  H2  HOH B 309     -11.808   5.324   9.292  1.00  0.00           H  
+HETATM 1375 OM   HOH B 309     -11.080   4.965   8.936  1.00  0.00          EP  
+HETATM 1376  O   HOH B 310      -4.207  10.485   4.752  1.00  0.00           O  
+HETATM 1377  H1  HOH B 310      -4.165  11.365   5.127  1.00  0.00           H  
+HETATM 1378  H2  HOH B 310      -3.306  10.163   4.794  1.00  0.00           H  
+HETATM 1379 OM   HOH B 310      -4.106  10.545   4.796  1.00  0.00          EP  
+HETATM 1380  O   HOH B 311       3.263  10.639  -8.246  1.00  0.00           O  
+HETATM 1381  H1  HOH B 311       2.912  10.107  -8.961  1.00  0.00           H  
+HETATM 1382  H2  HOH B 311       3.050  10.146  -7.453  1.00  0.00           H  
+HETATM 1383 OM   HOH B 311       3.203  10.529  -8.238  1.00  0.00          EP  
+HETATM 1384  O   HOH B 312       3.036  -5.444   3.248  1.00  0.00           O  
+HETATM 1385  H1  HOH B 312       2.783  -5.296   4.160  1.00  0.00           H  
+HETATM 1386  H2  HOH B 312       2.392  -4.951   2.738  1.00  0.00           H  
+HETATM 1387 OM   HOH B 312       2.940  -5.376   3.291  1.00  0.00          EP  
+HETATM 1388  O   HOH B 313       9.073   7.693  -2.823  1.00  0.00           O  
+HETATM 1389  H1  HOH B 313       8.629   6.912  -2.493  1.00  0.00           H  
+HETATM 1390  H2  HOH B 313       9.727   7.357  -3.435  1.00  0.00           H  
+HETATM 1391 OM   HOH B 313       9.095   7.574  -2.853  1.00  0.00          EP  
+HETATM 1392  O   HOH B 314       5.704   8.444  -0.643  1.00  0.00           O  
+HETATM 1393  H1  HOH B 314       5.496   7.597  -1.037  1.00  0.00           H  
+HETATM 1394  H2  HOH B 314       5.557   9.078  -1.345  1.00  0.00           H  
+HETATM 1395 OM   HOH B 314       5.666   8.422  -0.760  1.00  0.00          EP  
+HETATM 1396  O   HOH B 315     -10.943 -11.069  -5.804  1.00  0.00           O  
+HETATM 1397  H1  HOH B 315     -11.335 -11.941  -5.767  1.00  0.00           H  
+HETATM 1398  H2  HOH B 315     -10.390 -11.021  -5.025  1.00  0.00           H  
+HETATM 1399 OM   HOH B 315     -10.926 -11.157  -5.717  1.00  0.00          EP  
+HETATM 1400  O   HOH B 316       3.682 -10.668  -8.686  1.00  0.00           O  
+HETATM 1401  H1  HOH B 316       3.783 -10.368  -7.782  1.00  0.00           H  
+HETATM 1402  H2  HOH B 316       3.480 -11.600  -8.608  1.00  0.00           H  
+HETATM 1403 OM   HOH B 316       3.671 -10.735  -8.581  1.00  0.00          EP  
+HETATM 1404  O   HOH B 317       9.475   8.162  -8.692  1.00  0.00           O  
+HETATM 1405  H1  HOH B 317      10.386   8.416  -8.836  1.00  0.00           H  
+HETATM 1406  H2  HOH B 317       9.312   8.365  -7.771  1.00  0.00           H  
+HETATM 1407 OM   HOH B 317       9.555   8.211  -8.609  1.00  0.00          EP  
+HETATM 1408  O   HOH B 318     -11.648  10.320  -5.382  1.00  0.00           O  
+HETATM 1409  H1  HOH B 318     -11.821   9.703  -6.093  1.00  0.00           H  
+HETATM 1410  H2  HOH B 318     -12.427  10.272  -4.828  1.00  0.00           H  
+HETATM 1411 OM   HOH B 318     -11.749  10.249  -5.399  1.00  0.00          EP  
+HETATM 1412  O   HOH B 319       5.535   6.614  -9.038  1.00  0.00           O  
+HETATM 1413  H1  HOH B 319       4.821   6.520  -9.669  1.00  0.00           H  
+HETATM 1414  H2  HOH B 319       5.861   7.503  -9.176  1.00  0.00           H  
+HETATM 1415 OM   HOH B 319       5.493   6.699  -9.120  1.00  0.00          EP  
+HETATM 1416  O   HOH B 320       6.625   9.362   7.274  1.00  0.00           O  
+HETATM 1417  H1  HOH B 320       6.227   9.257   8.138  1.00  0.00           H  
+HETATM 1418  H2  HOH B 320       5.939   9.097   6.660  1.00  0.00           H  
+HETATM 1419 OM   HOH B 320       6.509   9.323   7.300  1.00  0.00          EP  
+HETATM 1420  O   HOH B 321       7.684  -8.938   8.631  1.00  0.00           O  
+HETATM 1421  H1  HOH B 321       7.871  -8.965   7.692  1.00  0.00           H  
+HETATM 1422  H2  HOH B 321       6.792  -9.275   8.707  1.00  0.00           H  
+HETATM 1423 OM   HOH B 321       7.609  -8.977   8.539  1.00  0.00          EP  
+HETATM 1424  O   HOH B 322      -9.558   8.072 -11.023  1.00  0.00           O  
+HETATM 1425  H1  HOH B 322      -9.563   8.990 -10.751  1.00  0.00           H  
+HETATM 1426  H2  HOH B 322      -9.489   8.105 -11.977  1.00  0.00           H  
+HETATM 1427 OM   HOH B 322      -9.551   8.174 -11.096  1.00  0.00          EP  
+HETATM 1428  O   HOH B 323       6.314  -9.675  11.503  1.00  0.00           O  
+HETATM 1429  H1  HOH B 323       5.766  -9.730  10.720  1.00  0.00           H  
+HETATM 1430  H2  HOH B 323       7.211  -9.682  11.169  1.00  0.00           H  
+HETATM 1431 OM   HOH B 323       6.351  -9.682  11.384  1.00  0.00          EP  
+HETATM 1432  O   HOH B 324      10.842   7.030  -4.740  1.00  0.00           O  
+HETATM 1433  H1  HOH B 324      10.690   6.189  -5.170  1.00  0.00           H  
+HETATM 1434  H2  HOH B 324      10.400   7.669  -5.300  1.00  0.00           H  
+HETATM 1435 OM   HOH B 324      10.779   7.009  -4.846  1.00  0.00          EP  
+HETATM 1436  O   HOH B 325       8.575   9.885   5.456  1.00  0.00           O  
+HETATM 1437  H1  HOH B 325       8.017   9.759   6.224  1.00  0.00           H  
+HETATM 1438  H2  HOH B 325       8.734  10.829   5.428  1.00  0.00           H  
+HETATM 1439 OM   HOH B 325       8.533   9.972   5.535  1.00  0.00          EP  
+HETATM 1440  O   HOH B 326       9.377  -9.225  -7.262  1.00  0.00           O  
+HETATM 1441  H1  HOH B 326       8.939  -8.686  -7.921  1.00  0.00           H  
+HETATM 1442  H2  HOH B 326       8.668  -9.706  -6.835  1.00  0.00           H  
+HETATM 1443 OM   HOH B 326       9.255  -9.219  -7.287  1.00  0.00          EP  
+HETATM 1444  O   HOH B 327      -8.519  -9.036   7.370  1.00  0.00           O  
+HETATM 1445  H1  HOH B 327      -8.198  -9.248   8.246  1.00  0.00           H  
+HETATM 1446  H2  HOH B 327      -9.279  -8.474   7.522  1.00  0.00           H  
+HETATM 1447 OM   HOH B 327      -8.566  -8.999   7.479  1.00  0.00          EP  
+HETATM 1448  O   HOH B 328     -10.399  -5.952 -10.240  1.00  0.00           O  
+HETATM 1449  H1  HOH B 328     -10.384  -5.012 -10.416  1.00  0.00           H  
+HETATM 1450  H2  HOH B 328      -9.528  -6.145  -9.892  1.00  0.00           H  
+HETATM 1451 OM   HOH B 328     -10.304  -5.872 -10.221  1.00  0.00          EP  
+TER    1452      HOH B 328
+HETATM 1453 Na    NA C   1       1.890  10.225  -1.030  1.00  0.00          Na  
+HETATM 1454 Na    NA C   2      -6.298  -7.598   2.667  1.00  0.00          Na  
+HETATM 1455 Na    NA C   3      -8.580  -8.752   0.050  1.00  0.00          Na  
+HETATM 1456 Na    NA C   4      -4.766   8.110   9.595  1.00  0.00          Na  
+HETATM 1457 Na    NA C   5      -6.672  -7.830   6.444  1.00  0.00          Na  
+HETATM 1458 Na    NA C   6       3.494  -3.691  -4.871  1.00  0.00          Na  
+HETATM 1459 Na    NA C   7       9.050  -3.228   3.597  1.00  0.00          Na  
+HETATM 1460 Na    NA C   8      -8.970  -8.727  -8.217  1.00  0.00          Na  
+HETATM 1461 Cl    CL C   9       1.681   1.786   8.787  1.00  0.00          Cl  
+HETATM 1462 Cl    CL C  10      -3.849   4.249   9.189  1.00  0.00          Cl  
+HETATM 1463 Cl    CL C  11       2.861  -7.733   8.355  1.00  0.00          Cl  
+HETATM 1464 Cl    CL C  12       3.080   3.665  -9.112  1.00  0.00          Cl  
+HETATM 1465 Cl    CL C  13       6.575  -5.587  -2.154  1.00  0.00          Cl  
+HETATM 1466 Cl    CL C  14      -6.793  -9.728  -3.822  1.00  0.00          Cl  
+TER    1467       CL C  14
+END
diff --git a/wrappers/python/tests/systems/test_charmm_peptide_5.pdb b/wrappers/python/tests/systems/test_charmm_peptide_5.pdb
new file mode 100644
index 0000000000..ac03fcf5dc
--- /dev/null
+++ b/wrappers/python/tests/systems/test_charmm_peptide_5.pdb
@@ -0,0 +1,1798 @@
+REMARK   1 CREATED WITH OPENMM 8.3, 2025-07-01
+CRYST1   24.000   24.000   24.000  90.00  90.00  90.00 P 1           1 
+ATOM      1  N   GLY A   1      -6.286  -1.896   3.998  1.00  0.00           N  
+ATOM      2  CA  GLY A   1      -6.591  -1.285   2.662  1.00  0.00           C  
+ATOM      3  C   GLY A   1      -5.431  -1.333   1.708  1.00  0.00           C  
+ATOM      4  O   GLY A   1      -4.439  -1.988   1.994  1.00  0.00           O  
+ATOM      5  H   GLY A   1      -5.604  -1.349   4.587  1.00  0.00           H  
+ATOM      6  H2  GLY A   1      -5.852  -2.854   3.933  1.00  0.00           H  
+ATOM      7  H3  GLY A   1      -7.179  -1.992   4.577  1.00  0.00           H  
+ATOM      8  HA2 GLY A   1      -7.396  -1.856   2.223  1.00  0.00           H  
+ATOM      9  HA3 GLY A   1      -6.843  -0.248   2.828  1.00  0.00           H  
+ATOM     10  N   TYR A   2      -5.504  -0.668   0.537  1.00  0.00           N  
+ATOM     11  CA  TYR A   2      -4.352  -0.545  -0.350  1.00  0.00           C  
+ATOM     12  C   TYR A   2      -3.556   0.728  -0.025  1.00  0.00           C  
+ATOM     13  O   TYR A   2      -4.072   1.846  -0.107  1.00  0.00           O  
+ATOM     14  CB  TYR A   2      -4.794  -0.606  -1.840  1.00  0.00           C  
+ATOM     15  CG  TYR A   2      -3.617  -0.538  -2.783  1.00  0.00           C  
+ATOM     16  CD1 TYR A   2      -2.954  -1.708  -3.195  1.00  0.00           C  
+ATOM     17  CD2 TYR A   2      -3.167   0.701  -3.264  1.00  0.00           C  
+ATOM     18  CE1 TYR A   2      -1.846  -1.633  -4.052  1.00  0.00           C  
+ATOM     19  CE2 TYR A   2      -2.054   0.782  -4.108  1.00  0.00           C  
+ATOM     20  CZ  TYR A   2      -1.394  -0.386  -4.499  1.00  0.00           C  
+ATOM     21  OH  TYR A   2      -0.278  -0.309  -5.350  1.00  0.00           O  
+ATOM     22  H   TYR A   2      -6.361  -0.230   0.228  1.00  0.00           H  
+ATOM     23  HA  TYR A   2      -3.683  -1.380  -0.185  1.00  0.00           H  
+ATOM     24  HB2 TYR A   2      -5.333  -1.560  -2.023  1.00  0.00           H  
+ATOM     25  HB3 TYR A   2      -5.489   0.232  -2.064  1.00  0.00           H  
+ATOM     26  HD1 TYR A   2      -3.291  -2.669  -2.835  1.00  0.00           H  
+ATOM     27  HD2 TYR A   2      -3.662   1.606  -2.951  1.00  0.00           H  
+ATOM     28  HE1 TYR A   2      -1.329  -2.532  -4.358  1.00  0.00           H  
+ATOM     29  HE2 TYR A   2      -1.706   1.746  -4.449  1.00  0.00           H  
+ATOM     30  HH  TYR A   2       0.019   0.633  -5.381  1.00  0.00           H  
+ATOM     31  N   ASP A   3      -2.274   0.577   0.365  1.00  0.00           N  
+ATOM     32  CA  ASP A   3      -1.483   1.641   0.959  1.00  0.00           C  
+ATOM     33  C   ASP A   3      -0.505   2.276  -0.054  1.00  0.00           C  
+ATOM     34  O   ASP A   3       0.286   1.554  -0.669  1.00  0.00           O  
+ATOM     35  CB  ASP A   3      -0.795   1.045   2.221  1.00  0.00           C  
+ATOM     36  CG  ASP A   3       0.075   1.990   3.030  1.00  0.00           C  
+ATOM     37  OD1 ASP A   3       0.460   3.081   2.542  1.00  0.00           O  
+ATOM     38  OD2 ASP A   3       0.400   1.619   4.183  1.00  0.00           O  
+ATOM     39  H   ASP A   3      -1.834  -0.325   0.347  1.00  0.00           H  
+ATOM     40  HA  ASP A   3      -2.161   2.397   1.319  1.00  0.00           H  
+ATOM     41  HB2 ASP A   3      -1.587   0.660   2.898  1.00  0.00           H  
+ATOM     42  HB3 ASP A   3      -0.165   0.183   1.926  1.00  0.00           H  
+ATOM     43  N   PRO A   4      -0.501   3.600  -0.293  1.00  0.00           N  
+ATOM     44  CA  PRO A   4       0.437   4.238  -1.212  1.00  0.00           C  
+ATOM     45  C   PRO A   4       1.840   4.426  -0.638  1.00  0.00           C  
+ATOM     46  O   PRO A   4       2.662   5.064  -1.299  1.00  0.00           O  
+ATOM     47  CB  PRO A   4      -0.251   5.590  -1.468  1.00  0.00           C  
+ATOM     48  CG  PRO A   4      -0.868   5.949  -0.115  1.00  0.00           C  
+ATOM     49  CD  PRO A   4      -1.339   4.587   0.402  1.00  0.00           C  
+ATOM     50  HA  PRO A   4       0.535   3.636  -2.104  1.00  0.00           H  
+ATOM     51  HB2 PRO A   4       0.428   6.368  -1.865  1.00  0.00           H  
+ATOM     52  HB3 PRO A   4      -1.072   5.428  -2.205  1.00  0.00           H  
+ATOM     53  HG2 PRO A   4      -0.082   6.352   0.562  1.00  0.00           H  
+ATOM     54  HG3 PRO A   4      -1.697   6.679  -0.202  1.00  0.00           H  
+ATOM     55  HD2 PRO A   4      -1.215   4.515   1.504  1.00  0.00           H  
+ATOM     56  HD3 PRO A   4      -2.403   4.410   0.142  1.00  0.00           H  
+ATOM     57  N   GLU A   5       2.179   3.896   0.552  1.00  0.00           N  
+ATOM     58  CA  GLU A   5       3.550   3.880   1.035  1.00  0.00           C  
+ATOM     59  C   GLU A   5       4.121   2.536   0.634  1.00  0.00           C  
+ATOM     60  O   GLU A   5       5.025   2.441  -0.196  1.00  0.00           O  
+ATOM     61  CB  GLU A   5       3.606   4.058   2.578  1.00  0.00           C  
+ATOM     62  CG  GLU A   5       4.888   4.764   3.102  1.00  0.00           C  
+ATOM     63  CD  GLU A   5       6.185   3.958   3.143  1.00  0.00           C  
+ATOM     64  OE1 GLU A   5       6.267   2.782   2.715  1.00  0.00           O  
+ATOM     65  OE2 GLU A   5       7.174   4.559   3.639  1.00  0.00           O  
+ATOM     66  H   GLU A   5       1.482   3.485   1.164  1.00  0.00           H  
+ATOM     67  HA  GLU A   5       4.136   4.653   0.558  1.00  0.00           H  
+ATOM     68  HB2 GLU A   5       2.757   4.737   2.830  1.00  0.00           H  
+ATOM     69  HB3 GLU A   5       3.413   3.121   3.141  1.00  0.00           H  
+ATOM     70  HG2 GLU A   5       5.082   5.674   2.496  1.00  0.00           H  
+ATOM     71  HG3 GLU A   5       4.693   5.080   4.151  1.00  0.00           H  
+ATOM     72  N   THR A   6       3.553   1.438   1.172  1.00  0.00           N  
+ATOM     73  CA  THR A   6       3.998   0.081   0.891  1.00  0.00           C  
+ATOM     74  C   THR A   6       3.866  -0.292  -0.576  1.00  0.00           C  
+ATOM     75  O   THR A   6       4.740  -0.951  -1.142  1.00  0.00           O  
+ATOM     76  CB  THR A   6       3.303  -0.994   1.734  1.00  0.00           C  
+ATOM     77  OG1 THR A   6       1.921  -1.109   1.430  1.00  0.00           O  
+ATOM     78  CG2 THR A   6       3.405  -0.658   3.228  1.00  0.00           C  
+ATOM     79  H   THR A   6       2.793   1.530   1.813  1.00  0.00           H  
+ATOM     80  HA  THR A   6       5.050   0.048   1.132  1.00  0.00           H  
+ATOM     81  HB  THR A   6       3.798  -1.980   1.556  1.00  0.00           H  
+ATOM     82  HG1 THR A   6       1.697  -2.048   1.569  1.00  0.00           H  
+ATOM     83 HG21 THR A   6       4.462  -0.524   3.530  1.00  0.00           H  
+ATOM     84 HG22 THR A   6       2.967  -1.477   3.837  1.00  0.00           H  
+ATOM     85 HG23 THR A   6       2.846   0.271   3.469  1.00  0.00           H  
+ATOM     86  N   GLY A   7       2.753   0.119  -1.224  1.00  0.00           N  
+ATOM     87  CA  GLY A   7       2.343  -0.349  -2.541  1.00  0.00           C  
+ATOM     88  C   GLY A   7       1.801  -1.748  -2.464  1.00  0.00           C  
+ATOM     89  O   GLY A   7       1.986  -2.555  -3.373  1.00  0.00           O  
+ATOM     90  H   GLY A   7       2.089   0.693  -0.732  1.00  0.00           H  
+ATOM     91  HA2 GLY A   7       1.538   0.288  -2.881  1.00  0.00           H  
+ATOM     92  HA3 GLY A   7       3.197  -0.352  -3.205  1.00  0.00           H  
+ATOM     93  N   THR A   8       1.163  -2.084  -1.332  1.00  0.00           N  
+ATOM     94  CA  THR A   8       0.666  -3.416  -1.028  1.00  0.00           C  
+ATOM     95  C   THR A   8      -0.718  -3.288  -0.459  1.00  0.00           C  
+ATOM     96  O   THR A   8      -1.162  -2.226  -0.023  1.00  0.00           O  
+ATOM     97  CB  THR A   8       1.508  -4.242  -0.020  1.00  0.00           C  
+ATOM     98  OG1 THR A   8       1.431  -3.825   1.348  1.00  0.00           O  
+ATOM     99  CG2 THR A   8       2.978  -4.229  -0.440  1.00  0.00           C  
+ATOM    100  H   THR A   8       1.050  -1.399  -0.609  1.00  0.00           H  
+ATOM    101  HA  THR A   8       0.581  -3.975  -1.949  1.00  0.00           H  
+ATOM    102  HB  THR A   8       1.167  -5.301  -0.050  1.00  0.00           H  
+ATOM    103  HG1 THR A   8       0.574  -4.154   1.684  1.00  0.00           H  
+ATOM    104 HG21 THR A   8       3.088  -4.587  -1.484  1.00  0.00           H  
+ATOM    105 HG22 THR A   8       3.570  -4.892   0.225  1.00  0.00           H  
+ATOM    106 HG23 THR A   8       3.402  -3.207  -0.367  1.00  0.00           H  
+ATOM    107  N   TRP A   9      -1.435  -4.423  -0.398  1.00  0.00           N  
+ATOM    108  CA  TRP A   9      -2.504  -4.583   0.560  1.00  0.00           C  
+ATOM    109  C   TRP A   9      -1.994  -4.600   1.998  1.00  0.00           C  
+ATOM    110  O   TRP A   9      -0.909  -5.109   2.292  1.00  0.00           O  
+ATOM    111  CB  TRP A   9      -3.327  -5.855   0.262  1.00  0.00           C  
+ATOM    112  CG  TRP A   9      -4.066  -5.764  -1.034  1.00  0.00           C  
+ATOM    113  CD1 TRP A   9      -3.746  -6.357  -2.226  1.00  0.00           C  
+ATOM    114  CD2 TRP A   9      -5.244  -4.976  -1.269  1.00  0.00           C  
+ATOM    115  NE1 TRP A   9      -4.670  -5.993  -3.179  1.00  0.00           N  
+ATOM    116  CE2 TRP A   9      -5.584  -5.146  -2.629  1.00  0.00           C  
+ATOM    117  CE3 TRP A   9      -6.039  -4.168  -0.452  1.00  0.00           C  
+ATOM    118  CZ2 TRP A   9      -6.669  -4.499  -3.191  1.00  0.00           C  
+ATOM    119  CZ3 TRP A   9      -7.140  -3.522  -1.020  1.00  0.00           C  
+ATOM    120  CH2 TRP A   9      -7.445  -3.676  -2.370  1.00  0.00           C  
+ATOM    121  H   TRP A   9      -1.121  -5.263  -0.837  1.00  0.00           H  
+ATOM    122  HA  TRP A   9      -3.156  -3.722   0.476  1.00  0.00           H  
+ATOM    123  HB2 TRP A   9      -2.647  -6.735   0.241  1.00  0.00           H  
+ATOM    124  HB3 TRP A   9      -4.069  -6.022   1.072  1.00  0.00           H  
+ATOM    125  HD1 TRP A   9      -2.898  -7.015  -2.381  1.00  0.00           H  
+ATOM    126  HE1 TRP A   9      -4.828  -6.470  -4.039  1.00  0.00           H  
+ATOM    127  HE3 TRP A   9      -5.802  -4.032   0.592  1.00  0.00           H  
+ATOM    128  HZ2 TRP A   9      -6.902  -4.613  -4.238  1.00  0.00           H  
+ATOM    129  HZ3 TRP A   9      -7.758  -2.877  -0.408  1.00  0.00           H  
+ATOM    130  HH2 TRP A   9      -8.290  -3.149  -2.795  1.00  0.00           H  
+ATOM    131  N   GLY A  10      -2.776  -4.031   2.919  1.00  0.00           N  
+ATOM    132  CA  GLY A  10      -2.531  -4.015   4.345  1.00  0.00           C  
+ATOM    133  C   GLY A  10      -3.866  -3.998   5.090  1.00  0.00           C  
+ATOM    134  O   GLY A  10      -3.837  -3.788   6.329  1.00  0.00           O  
+ATOM    135  OXT GLY A  10      -4.949  -4.177   4.465  1.00  0.00           O  
+ATOM    136  H   GLY A  10      -3.597  -3.527   2.642  1.00  0.00           H  
+ATOM    137  HA2 GLY A  10      -2.000  -4.907   4.645  1.00  0.00           H  
+ATOM    138  HA3 GLY A  10      -2.008  -3.097   4.579  1.00  0.00           H  
+TER     139      GLY A  10
+HETATM  140  O   HOH B   1       5.801   3.536  -7.223  1.00  0.00           O  
+HETATM  141  H1  HOH B   1       5.589   2.814  -6.632  1.00  0.00           H  
+HETATM  142  H2  HOH B   1       5.132   3.493  -7.906  1.00  0.00           H  
+HETATM  143 LP1  HOH B   1       6.440   3.452  -7.497  1.00  0.00          EP  
+HETATM  144 LP2  HOH B   1       5.771   4.149  -6.886  1.00  0.00          EP  
+HETATM  145  O   HOH B   2       5.254  -9.417   9.199  1.00  0.00           O  
+HETATM  146  H1  HOH B   2       4.957 -10.210   8.752  1.00  0.00           H  
+HETATM  147  H2  HOH B   2       4.514  -8.813   9.134  1.00  0.00           H  
+HETATM  148 LP1  HOH B   2       5.818  -9.151   8.882  1.00  0.00          EP  
+HETATM  149 LP2  HOH B   2       5.404  -9.552   9.869  1.00  0.00          EP  
+HETATM  150  O   HOH B   3      -5.979   6.425   9.959  1.00  0.00           O  
+HETATM  151  H1  HOH B   3      -6.851   6.155   9.671  1.00  0.00           H  
+HETATM  152  H2  HOH B   3      -5.450   5.629   9.905  1.00  0.00           H  
+HETATM  153 LP1  HOH B   3      -5.999   6.664  10.617  1.00  0.00          EP  
+HETATM  154 LP2  HOH B   3      -5.722   6.922   9.538  1.00  0.00          EP  
+HETATM  155  O   HOH B   4     -11.933  -0.344  -2.385  1.00  0.00           O  
+HETATM  156  H1  HOH B   4     -11.728   0.575  -2.557  1.00  0.00           H  
+HETATM  157  H2  HOH B   4     -11.860  -0.769  -3.240  1.00  0.00           H  
+HETATM  158 LP1  HOH B   4     -12.582  -0.409  -2.131  1.00  0.00          EP  
+HETATM  159 LP2  HOH B   4     -11.476  -0.619  -1.932  1.00  0.00          EP  
+HETATM  160  O   HOH B   5       5.513   6.360  -1.845  1.00  0.00           O  
+HETATM  161  H1  HOH B   5       4.837   5.729  -1.597  1.00  0.00           H  
+HETATM  162  H2  HOH B   5       5.318   6.576  -2.756  1.00  0.00           H  
+HETATM  163 LP1  HOH B   5       6.150   6.074  -1.789  1.00  0.00          EP  
+HETATM  164 LP2  HOH B   5       5.478   6.931  -1.442  1.00  0.00          EP  
+HETATM  165  O   HOH B   6       7.766  -1.882  -4.856  1.00  0.00           O  
+HETATM  166  H1  HOH B   6       7.519  -1.032  -5.221  1.00  0.00           H  
+HETATM  167  H2  HOH B   6       8.097  -1.681  -3.981  1.00  0.00           H  
+HETATM  168 LP1  HOH B   6       8.264  -2.183  -5.246  1.00  0.00          EP  
+HETATM  169 LP2  HOH B   6       7.211  -2.306  -4.819  1.00  0.00          EP  
+HETATM  170  O   HOH B   7       6.099   9.618  -9.718  1.00  0.00           O  
+HETATM  171  H1  HOH B   7       6.464  10.251  -9.100  1.00  0.00           H  
+HETATM  172  H2  HOH B   7       6.747   9.569 -10.421  1.00  0.00           H  
+HETATM  173 LP1  HOH B   7       5.483   9.840  -9.965  1.00  0.00          EP  
+HETATM  174 LP2  HOH B   7       6.018   8.993  -9.413  1.00  0.00          EP  
+HETATM  175  O   HOH B   8      -9.207   8.908  -6.802  1.00  0.00           O  
+HETATM  176  H1  HOH B   8      -8.276   8.781  -6.615  1.00  0.00           H  
+HETATM  177  H2  HOH B   8      -9.630   8.124  -6.451  1.00  0.00           H  
+HETATM  178 LP1  HOH B   8      -9.316   8.960  -7.492  1.00  0.00          EP  
+HETATM  179 LP2  HOH B   8      -9.447   9.483  -6.483  1.00  0.00          EP  
+HETATM  180  O   HOH B   9       0.740   2.388 -10.541  1.00  0.00           O  
+HETATM  181  H1  HOH B   9       0.958   2.042 -11.407  1.00  0.00           H  
+HETATM  182  H2  HOH B   9       1.385   3.078 -10.389  1.00  0.00           H  
+HETATM  183 LP1  HOH B   9       0.793   1.887 -10.054  1.00  0.00          EP  
+HETATM  184 LP2  HOH B   9       0.091   2.650 -10.536  1.00  0.00          EP  
+HETATM  185  O   HOH B  10       4.699   9.280   1.687  1.00  0.00           O  
+HETATM  186  H1  HOH B  10       5.378   9.808   2.109  1.00  0.00           H  
+HETATM  187  H2  HOH B  10       5.109   8.963   0.882  1.00  0.00           H  
+HETATM  188 LP1  HOH B  10       4.137   9.671   1.541  1.00  0.00          EP  
+HETATM  189 LP2  HOH B  10       4.512   8.745   2.097  1.00  0.00          EP  
+HETATM  190  O   HOH B  11       0.464  10.040  -3.067  1.00  0.00           O  
+HETATM  191  H1  HOH B  11       0.545  10.857  -3.561  1.00  0.00           H  
+HETATM  192  H2  HOH B  11       0.512   9.353  -3.731  1.00  0.00           H  
+HETATM  193 LP1  HOH B  11      -0.149  10.016  -2.730  1.00  0.00          EP  
+HETATM  194 LP2  HOH B  11       0.987   9.977  -2.607  1.00  0.00          EP  
+HETATM  195  O   HOH B  12      -9.303  -5.439  -5.238  1.00  0.00           O  
+HETATM  196  H1  HOH B  12      -9.654  -5.993  -5.935  1.00  0.00           H  
+HETATM  197  H2  HOH B  12      -8.382  -5.315  -5.469  1.00  0.00           H  
+HETATM  198 LP1  HOH B  12      -9.361  -5.756  -4.617  1.00  0.00          EP  
+HETATM  199 LP2  HOH B  12      -9.638  -4.824  -5.218  1.00  0.00          EP  
+HETATM  200  O   HOH B  13      -7.306 -11.452   4.205  1.00  0.00           O  
+HETATM  201  H1  HOH B  13      -8.069 -12.015   4.335  1.00  0.00           H  
+HETATM  202  H2  HOH B  13      -6.575 -11.948   4.574  1.00  0.00           H  
+HETATM  203 LP1  HOH B  13      -7.387 -10.843   4.542  1.00  0.00          EP  
+HETATM  204 LP2  HOH B  13      -7.202 -11.329   3.523  1.00  0.00          EP  
+HETATM  205  O   HOH B  14      -0.429  -7.758   5.660  1.00  0.00           O  
+HETATM  206  H1  HOH B  14       0.118  -7.029   5.953  1.00  0.00           H  
+HETATM  207  H2  HOH B  14      -0.031  -8.532   6.057  1.00  0.00           H  
+HETATM  208 LP1  HOH B  14      -0.423  -7.807   4.961  1.00  0.00          EP  
+HETATM  209 LP2  HOH B  14      -1.088  -7.677   5.882  1.00  0.00          EP  
+HETATM  210  O   HOH B  15       1.203 -10.313  -3.995  1.00  0.00           O  
+HETATM  211  H1  HOH B  15       2.117 -10.110  -3.796  1.00  0.00           H  
+HETATM  212  H2  HOH B  15       1.129 -10.188  -4.941  1.00  0.00           H  
+HETATM  213 LP1  HOH B  15       0.774  -9.878  -3.653  1.00  0.00          EP  
+HETATM  214 LP2  HOH B  15       1.053 -10.974  -3.820  1.00  0.00          EP  
+HETATM  215  O   HOH B  16      -4.221  -5.699  -7.913  1.00  0.00           O  
+HETATM  216  H1  HOH B  16      -3.756  -4.893  -8.139  1.00  0.00           H  
+HETATM  217  H2  HOH B  16      -3.562  -6.242  -7.480  1.00  0.00           H  
+HETATM  218 LP1  HOH B  16      -4.462  -6.015  -8.489  1.00  0.00          EP  
+HETATM  219 LP2  HOH B  16      -4.754  -5.564  -7.480  1.00  0.00          EP  
+HETATM  220  O   HOH B  17      -2.581 -10.192   0.642  1.00  0.00           O  
+HETATM  221  H1  HOH B  17      -2.578 -10.077  -0.308  1.00  0.00           H  
+HETATM  222  H2  HOH B  17      -1.658 -10.154   0.892  1.00  0.00           H  
+HETATM  223 LP1  HOH B  17      -2.859 -10.811   0.816  1.00  0.00          EP  
+HETATM  224 LP2  HOH B  17      -2.942  -9.679   0.953  1.00  0.00          EP  
+HETATM  225  O   HOH B  18       6.709  -8.371  -7.887  1.00  0.00           O  
+HETATM  226  H1  HOH B  18       6.150  -8.497  -8.654  1.00  0.00           H  
+HETATM  227  H2  HOH B  18       7.076  -7.494  -7.999  1.00  0.00           H  
+HETATM  228 LP1  HOH B  18       7.217  -8.852  -7.869  1.00  0.00          EP  
+HETATM  229 LP2  HOH B  18       6.332  -8.408  -7.298  1.00  0.00          EP  
+HETATM  230  O   HOH B  19       7.002  10.111   2.895  1.00  0.00           O  
+HETATM  231  H1  HOH B  19       7.183   9.928   3.817  1.00  0.00           H  
+HETATM  232  H2  HOH B  19       7.714   9.680   2.421  1.00  0.00           H  
+HETATM  233 LP1  HOH B  19       7.007  10.801   2.775  1.00  0.00          EP  
+HETATM  234 LP2  HOH B  19       6.383   9.845   2.706  1.00  0.00          EP  
+HETATM  235  O   HOH B  20      -6.327  -7.447   0.602  1.00  0.00           O  
+HETATM  236  H1  HOH B  20      -6.442  -6.578   0.217  1.00  0.00           H  
+HETATM  237  H2  HOH B  20      -5.657  -7.863   0.059  1.00  0.00           H  
+HETATM  238 LP1  HOH B  20      -6.925  -7.809   0.577  1.00  0.00          EP  
+HETATM  239 LP2  HOH B  20      -6.111  -7.397   1.266  1.00  0.00          EP  
+HETATM  240  O   HOH B  21       0.827  -6.395  10.754  1.00  0.00           O  
+HETATM  241  H1  HOH B  21       1.486  -6.557  11.429  1.00  0.00           H  
+HETATM  242  H2  HOH B  21       1.250  -6.659   9.937  1.00  0.00           H  
+HETATM  243 LP1  HOH B  21       0.654  -5.717  10.735  1.00  0.00          EP  
+HETATM  244 LP2  HOH B  21       0.253  -6.778  10.871  1.00  0.00          EP  
+HETATM  245  O   HOH B  22       2.468   6.673  -3.823  1.00  0.00           O  
+HETATM  246  H1  HOH B  22       2.261   5.740  -3.871  1.00  0.00           H  
+HETATM  247  H2  HOH B  22       1.758   7.101  -4.301  1.00  0.00           H  
+HETATM  248 LP1  HOH B  22       3.085   6.806  -4.125  1.00  0.00          EP  
+HETATM  249 LP2  HOH B  22       2.482   6.889  -3.157  1.00  0.00          EP  
+HETATM  250  O   HOH B  23      -6.392   2.121  -4.289  1.00  0.00           O  
+HETATM  251  H1  HOH B  23      -6.063   1.222  -4.307  1.00  0.00           H  
+HETATM  252  H2  HOH B  23      -7.106   2.102  -3.651  1.00  0.00           H  
+HETATM  253 LP1  HOH B  23      -6.629   2.311  -4.920  1.00  0.00          EP  
+HETATM  254 LP2  HOH B  23      -5.890   2.564  -4.085  1.00  0.00          EP  
+HETATM  255  O   HOH B  24      -6.124   6.194   0.960  1.00  0.00           O  
+HETATM  256  H1  HOH B  24      -6.591   5.497   1.421  1.00  0.00           H  
+HETATM  257  H2  HOH B  24      -5.437   6.465   1.569  1.00  0.00           H  
+HETATM  258 LP1  HOH B  24      -6.554   6.728   0.818  1.00  0.00          EP  
+HETATM  259 LP2  HOH B  24      -5.845   5.954   0.365  1.00  0.00          EP  
+HETATM  260  O   HOH B  25       2.214   5.239  -6.896  1.00  0.00           O  
+HETATM  261  H1  HOH B  25       2.562   4.799  -7.672  1.00  0.00           H  
+HETATM  262  H2  HOH B  25       2.621   4.784  -6.159  1.00  0.00           H  
+HETATM  263 LP1  HOH B  25       1.517   5.178  -6.869  1.00  0.00          EP  
+HETATM  264 LP2  HOH B  25       2.389   5.917  -6.896  1.00  0.00          EP  
+HETATM  265  O   HOH B  26      -6.389 -11.379  -6.627  1.00  0.00           O  
+HETATM  266  H1  HOH B  26      -6.215 -12.311  -6.757  1.00  0.00           H  
+HETATM  267  H2  HOH B  26      -6.131 -11.211  -5.720  1.00  0.00           H  
+HETATM  268 LP1  HOH B  26      -7.069 -11.239  -6.720  1.00  0.00          EP  
+HETATM  269 LP2  HOH B  26      -6.008 -10.991  -7.068  1.00  0.00          EP  
+HETATM  270  O   HOH B  27      -2.186  10.305  -5.614  1.00  0.00           O  
+HETATM  271  H1  HOH B  27      -2.214   9.708  -4.866  1.00  0.00           H  
+HETATM  272  H2  HOH B  27      -1.276  10.280  -5.908  1.00  0.00           H  
+HETATM  273 LP1  HOH B  27      -2.366  10.953  -5.421  1.00  0.00          EP  
+HETATM  274 LP2  HOH B  27      -2.616  10.085  -6.122  1.00  0.00          EP  
+HETATM  275  O   HOH B  28      -0.629  -7.698  -5.587  1.00  0.00           O  
+HETATM  276  H1  HOH B  28      -0.713  -7.981  -4.677  1.00  0.00           H  
+HETATM  277  H2  HOH B  28      -0.018  -8.324  -5.977  1.00  0.00           H  
+HETATM  278 LP1  HOH B  28      -0.373  -7.048  -5.622  1.00  0.00          EP  
+HETATM  279 LP2  HOH B  28      -1.249  -7.723  -5.912  1.00  0.00          EP  
+HETATM  280  O   HOH B  29      -7.881  -8.062  -1.834  1.00  0.00           O  
+HETATM  281  H1  HOH B  29      -7.413  -8.566  -2.499  1.00  0.00           H  
+HETATM  282  H2  HOH B  29      -8.632  -7.693  -2.299  1.00  0.00           H  
+HETATM  283 LP1  HOH B  29      -7.475  -7.554  -1.577  1.00  0.00          EP  
+HETATM  284 LP2  HOH B  29      -8.093  -8.478  -1.312  1.00  0.00          EP  
+HETATM  285  O   HOH B  30      -0.083  -7.936  -9.304  1.00  0.00           O  
+HETATM  286  H1  HOH B  30      -0.262  -7.194  -9.880  1.00  0.00           H  
+HETATM  287  H2  HOH B  30       0.594  -8.437  -9.760  1.00  0.00           H  
+HETATM  288 LP1  HOH B  30      -0.659  -8.324  -9.213  1.00  0.00          EP  
+HETATM  289 LP2  HOH B  30       0.150  -7.716  -8.681  1.00  0.00          EP  
+HETATM  290  O   HOH B  31      -8.465  -2.074   5.456  1.00  0.00           O  
+HETATM  291  H1  HOH B  31      -8.358  -2.591   6.254  1.00  0.00           H  
+HETATM  292  H2  HOH B  31      -8.748  -1.213   5.764  1.00  0.00           H  
+HETATM  293 LP1  HOH B  31      -8.951  -2.359   5.040  1.00  0.00          EP  
+HETATM  294 LP2  HOH B  31      -7.859  -2.025   5.109  1.00  0.00          EP  
+HETATM  295  O   HOH B  32       0.598  -2.249  -9.226  1.00  0.00           O  
+HETATM  296  H1  HOH B  32       0.811  -3.134  -8.932  1.00  0.00           H  
+HETATM  297  H2  HOH B  32       1.433  -1.782  -9.207  1.00  0.00           H  
+HETATM  298 LP1  HOH B  32       0.137  -1.948  -8.792  1.00  0.00          EP  
+HETATM  299 LP2  HOH B  32       0.335  -2.259  -9.874  1.00  0.00          EP  
+HETATM  300  O   HOH B  33      -2.926   0.219  -9.710  1.00  0.00           O  
+HETATM  301  H1  HOH B  33      -2.421   0.985  -9.987  1.00  0.00           H  
+HETATM  302  H2  HOH B  33      -2.358  -0.228  -9.082  1.00  0.00           H  
+HETATM  303 LP1  HOH B  33      -3.065  -0.195 -10.256  1.00  0.00          EP  
+HETATM  304 LP2  HOH B  33      -3.525   0.415  -9.406  1.00  0.00          EP  
+HETATM  305  O   HOH B  34       2.823   7.901  -1.527  1.00  0.00           O  
+HETATM  306  H1  HOH B  34       2.726   7.468  -2.376  1.00  0.00           H  
+HETATM  307  H2  HOH B  34       2.700   7.201  -0.886  1.00  0.00           H  
+HETATM  308 LP1  HOH B  34       2.337   8.398  -1.446  1.00  0.00          EP  
+HETATM  309 LP2  HOH B  34       3.459   8.184  -1.465  1.00  0.00          EP  
+HETATM  310  O   HOH B  35       8.523  -0.803  -2.439  1.00  0.00           O  
+HETATM  311  H1  HOH B  35       8.018   0.009  -2.388  1.00  0.00           H  
+HETATM  312  H2  HOH B  35       9.436  -0.522  -2.381  1.00  0.00           H  
+HETATM  313 LP1  HOH B  35       8.403  -1.131  -3.046  1.00  0.00          EP  
+HETATM  314 LP2  HOH B  35       8.361  -1.228  -1.908  1.00  0.00          EP  
+HETATM  315  O   HOH B  36      -2.472   0.012   6.828  1.00  0.00           O  
+HETATM  316  H1  HOH B  36      -1.737  -0.136   6.233  1.00  0.00           H  
+HETATM  317  H2  HOH B  36      -2.124  -0.192   7.696  1.00  0.00           H  
+HETATM  318 LP1  HOH B  36      -3.007  -0.411   6.670  1.00  0.00          EP  
+HETATM  319 LP2  HOH B  36      -2.685   0.678   6.797  1.00  0.00          EP  
+HETATM  320  O   HOH B  37      -3.385  -3.232  -8.772  1.00  0.00           O  
+HETATM  321  H1  HOH B  37      -2.945  -3.232  -9.623  1.00  0.00           H  
+HETATM  322  H2  HOH B  37      -2.896  -2.597  -8.249  1.00  0.00           H  
+HETATM  323 LP1  HOH B  37      -3.358  -3.867  -8.480  1.00  0.00          EP  
+HETATM  324 LP2  HOH B  37      -4.053  -3.034  -8.840  1.00  0.00          EP  
+HETATM  325  O   HOH B  38      -7.039   2.024  11.168  1.00  0.00           O  
+HETATM  326  H1  HOH B  38      -7.564   2.217  11.944  1.00  0.00           H  
+HETATM  327  H2  HOH B  38      -6.133   2.082  11.471  1.00  0.00           H  
+HETATM  328 LP1  HOH B  38      -7.161   2.494  10.663  1.00  0.00          EP  
+HETATM  329 LP2  HOH B  38      -7.179   1.382  10.928  1.00  0.00          EP  
+HETATM  330  O   HOH B  39      -8.895   2.395   1.201  1.00  0.00           O  
+HETATM  331  H1  HOH B  39      -8.245   2.987   1.579  1.00  0.00           H  
+HETATM  332  H2  HOH B  39      -9.554   2.292   1.889  1.00  0.00           H  
+HETATM  333 LP1  HOH B  39      -8.605   1.777   1.043  1.00  0.00          EP  
+HETATM  334 LP2  HOH B  39      -9.180   2.673   0.626  1.00  0.00          EP  
+HETATM  335  O   HOH B  40      -2.690  -9.821  -2.025  1.00  0.00           O  
+HETATM  336  H1  HOH B  40      -1.967  -9.363  -2.454  1.00  0.00           H  
+HETATM  337  H2  HOH B  40      -2.959 -10.489  -2.656  1.00  0.00           H  
+HETATM  338 LP1  HOH B  40      -3.217  -9.381  -1.891  1.00  0.00          EP  
+HETATM  339 LP2  HOH B  40      -2.476 -10.117  -1.428  1.00  0.00          EP  
+HETATM  340  O   HOH B  41      -6.143  -6.826   8.555  1.00  0.00           O  
+HETATM  341  H1  HOH B  41      -5.419  -7.220   9.042  1.00  0.00           H  
+HETATM  342  H2  HOH B  41      -5.904  -5.903   8.473  1.00  0.00           H  
+HETATM  343 LP1  HOH B  41      -6.744  -6.895   8.907  1.00  0.00          EP  
+HETATM  344 LP2  HOH B  41      -6.207  -7.122   7.924  1.00  0.00          EP  
+HETATM  345  O   HOH B  42       3.654  -2.924   9.727  1.00  0.00           O  
+HETATM  346  H1  HOH B  42       2.808  -3.124   9.327  1.00  0.00           H  
+HETATM  347  H2  HOH B  42       4.049  -3.779   9.894  1.00  0.00           H  
+HETATM  348 LP1  HOH B  42       3.567  -2.570  10.325  1.00  0.00          EP  
+HETATM  349 LP2  HOH B  42       4.052  -2.549   9.290  1.00  0.00          EP  
+HETATM  350  O   HOH B  43       4.059  -8.662   5.942  1.00  0.00           O  
+HETATM  351  H1  HOH B  43       4.848  -8.214   6.248  1.00  0.00           H  
+HETATM  352  H2  HOH B  43       3.438  -8.573   6.665  1.00  0.00           H  
+HETATM  353 LP1  HOH B  43       4.192  -9.336   5.812  1.00  0.00          EP  
+HETATM  354 LP2  HOH B  43       3.810  -8.357   5.364  1.00  0.00          EP  
+HETATM  355  O   HOH B  44       8.723  -3.045   5.856  1.00  0.00           O  
+HETATM  356  H1  HOH B  44       7.822  -2.870   6.126  1.00  0.00           H  
+HETATM  357  H2  HOH B  44       9.260  -2.678   6.559  1.00  0.00           H  
+HETATM  358 LP1  HOH B  44       8.865  -2.730   5.247  1.00  0.00          EP  
+HETATM  359 LP2  HOH B  44       8.834  -3.733   5.795  1.00  0.00          EP  
+HETATM  360  O   HOH B  45      -5.684   3.567  -9.908  1.00  0.00           O  
+HETATM  361  H1  HOH B  45      -5.561   2.729  -9.463  1.00  0.00           H  
+HETATM  362  H2  HOH B  45      -5.216   3.471 -10.737  1.00  0.00           H  
+HETATM  363 LP1  HOH B  45      -5.412   4.090  -9.529  1.00  0.00          EP  
+HETATM  364 LP2  HOH B  45      -6.364   3.690 -10.020  1.00  0.00          EP  
+HETATM  365  O   HOH B  46      -2.900  -7.795  -6.866  1.00  0.00           O  
+HETATM  366  H1  HOH B  46      -2.072  -7.706  -6.394  1.00  0.00           H  
+HETATM  367  H2  HOH B  46      -2.743  -8.498  -7.496  1.00  0.00           H  
+HETATM  368 LP1  HOH B  46      -3.063  -7.199  -7.195  1.00  0.00          EP  
+HETATM  369 LP2  HOH B  46      -3.418  -7.968  -6.427  1.00  0.00          EP  
+HETATM  370  O   HOH B  47      -0.509  -4.321   9.351  1.00  0.00           O  
+HETATM  371  H1  HOH B  47       0.208  -3.950   8.837  1.00  0.00           H  
+HETATM  372  H2  HOH B  47      -0.081  -4.918   9.965  1.00  0.00           H  
+HETATM  373 LP1  HOH B  47      -0.955  -4.669   8.938  1.00  0.00          EP  
+HETATM  374 LP2  HOH B  47      -0.854  -3.818   9.694  1.00  0.00          EP  
+HETATM  375  O   HOH B  48       7.873   4.715  -4.486  1.00  0.00           O  
+HETATM  376  H1  HOH B  48       8.690   4.672  -4.984  1.00  0.00           H  
+HETATM  377  H2  HOH B  48       7.306   5.286  -5.004  1.00  0.00           H  
+HETATM  378 LP1  HOH B  48       7.984   4.987  -3.851  1.00  0.00          EP  
+HETATM  379 LP2  HOH B  48       7.590   4.078  -4.421  1.00  0.00          EP  
+HETATM  380  O   HOH B  49      -8.047   0.314  -0.324  1.00  0.00           O  
+HETATM  381  H1  HOH B  49      -8.352   0.987   0.285  1.00  0.00           H  
+HETATM  382  H2  HOH B  49      -7.996   0.761  -1.169  1.00  0.00           H  
+HETATM  383 LP1  HOH B  49      -8.500  -0.218  -0.352  1.00  0.00          EP  
+HETATM  384 LP2  HOH B  49      -7.417   0.075  -0.133  1.00  0.00          EP  
+HETATM  385  O   HOH B  50      -7.577 -10.947  -0.797  1.00  0.00           O  
+HETATM  386  H1  HOH B  50      -6.923 -10.822  -1.485  1.00  0.00           H  
+HETATM  387  H2  HOH B  50      -8.287 -11.424  -1.225  1.00  0.00           H  
+HETATM  388 LP1  HOH B  50      -7.804 -10.329  -0.556  1.00  0.00          EP  
+HETATM  389 LP2  HOH B  50      -7.311 -11.320  -0.268  1.00  0.00          EP  
+HETATM  390  O   HOH B  51      -9.899   3.302  -1.042  1.00  0.00           O  
+HETATM  391  H1  HOH B  51      -9.628   3.019  -0.168  1.00  0.00           H  
+HETATM  392  H2  HOH B  51      -9.942   4.257  -0.981  1.00  0.00           H  
+HETATM  393 LP1  HOH B  51     -10.525   3.036  -1.206  1.00  0.00          EP  
+HETATM  394 LP2  HOH B  51      -9.429   3.106  -1.522  1.00  0.00          EP  
+HETATM  395  O   HOH B  52      -4.170   3.078  -7.076  1.00  0.00           O  
+HETATM  396  H1  HOH B  52      -3.882   3.124  -6.164  1.00  0.00           H  
+HETATM  397  H2  HOH B  52      -3.502   3.560  -7.563  1.00  0.00           H  
+HETATM  398 LP1  HOH B  52      -4.797   3.379  -7.153  1.00  0.00          EP  
+HETATM  399 LP2  HOH B  52      -4.202   2.413  -7.292  1.00  0.00          EP  
+HETATM  400  O   HOH B  53      -3.998   3.532   4.629  1.00  0.00           O  
+HETATM  401  H1  HOH B  53      -4.201   2.954   5.365  1.00  0.00           H  
+HETATM  402  H2  HOH B  53      -3.058   3.421   4.489  1.00  0.00           H  
+HETATM  403 LP1  HOH B  53      -4.148   4.197   4.789  1.00  0.00          EP  
+HETATM  404 LP2  HOH B  53      -4.358   3.343   4.059  1.00  0.00          EP  
+HETATM  405  O   HOH B  54      -3.759  -8.381   2.305  1.00  0.00           O  
+HETATM  406  H1  HOH B  54      -3.494  -9.048   1.672  1.00  0.00           H  
+HETATM  407  H2  HOH B  54      -2.951  -8.152   2.764  1.00  0.00           H  
+HETATM  408 LP1  HOH B  54      -4.232  -8.638   2.752  1.00  0.00          EP  
+HETATM  409 LP2  HOH B  54      -4.025  -7.822   1.979  1.00  0.00          EP  
+HETATM  410  O   HOH B  55       0.050  10.306  -7.119  1.00  0.00           O  
+HETATM  411  H1  HOH B  55      -0.004   9.724  -7.878  1.00  0.00           H  
+HETATM  412  H2  HOH B  55       0.138  11.182  -7.494  1.00  0.00           H  
+HETATM  413 LP1  HOH B  55       0.608  10.148  -6.726  1.00  0.00          EP  
+HETATM  414 LP2  HOH B  55      -0.530  10.259  -6.730  1.00  0.00          EP  
+HETATM  415  O   HOH B  56      -8.188   8.904   6.730  1.00  0.00           O  
+HETATM  416  H1  HOH B  56      -7.579   8.815   5.997  1.00  0.00           H  
+HETATM  417  H2  HOH B  56      -8.738   8.122   6.680  1.00  0.00           H  
+HETATM  418 LP1  HOH B  56      -8.575   9.483   6.662  1.00  0.00          EP  
+HETATM  419 LP2  HOH B  56      -7.842   8.925   7.338  1.00  0.00          EP  
+HETATM  420  O   HOH B  57       5.656  -3.334  -5.697  1.00  0.00           O  
+HETATM  421  H1  HOH B  57       6.325  -2.936  -5.139  1.00  0.00           H  
+HETATM  422  H2  HOH B  57       6.018  -4.188  -5.934  1.00  0.00           H  
+HETATM  423 LP1  HOH B  57       5.547  -2.945  -6.268  1.00  0.00          EP  
+HETATM  424 LP2  HOH B  57       5.055  -3.409  -5.347  1.00  0.00          EP  
+HETATM  425  O   HOH B  58      -6.857   3.469  -6.574  1.00  0.00           O  
+HETATM  426  H1  HOH B  58      -6.007   3.487  -7.014  1.00  0.00           H  
+HETATM  427  H2  HOH B  58      -6.721   2.903  -5.814  1.00  0.00           H  
+HETATM  428 LP1  HOH B  58      -7.349   3.204  -6.995  1.00  0.00          EP  
+HETATM  429 LP2  HOH B  58      -7.045   4.113  -6.372  1.00  0.00          EP  
+HETATM  430  O   HOH B  59       2.942  -0.794  -8.771  1.00  0.00           O  
+HETATM  431  H1  HOH B  59       3.609  -1.020  -8.122  1.00  0.00           H  
+HETATM  432  H2  HOH B  59       2.436  -0.092  -8.361  1.00  0.00           H  
+HETATM  433 LP1  HOH B  59       2.534  -1.345  -8.909  1.00  0.00          EP  
+HETATM  434 LP2  HOH B  59       3.240  -0.570  -9.364  1.00  0.00          EP  
+HETATM  435  O   HOH B  60      -2.954   7.453  10.052  1.00  0.00           O  
+HETATM  436  H1  HOH B  60      -3.085   6.629  10.522  1.00  0.00           H  
+HETATM  437  H2  HOH B  60      -2.141   7.325   9.564  1.00  0.00           H  
+HETATM  438 LP1  HOH B  60      -2.893   7.986  10.501  1.00  0.00          EP  
+HETATM  439 LP2  HOH B  60      -3.488   7.576   9.616  1.00  0.00          EP  
+HETATM  440  O   HOH B  61      -2.732   7.151  -8.583  1.00  0.00           O  
+HETATM  441  H1  HOH B  61      -3.535   6.658  -8.753  1.00  0.00           H  
+HETATM  442  H2  HOH B  61      -3.026   7.939  -8.126  1.00  0.00           H  
+HETATM  443 LP1  HOH B  61      -2.412   7.317  -9.183  1.00  0.00          EP  
+HETATM  444 LP2  HOH B  61      -2.295   6.780  -8.180  1.00  0.00          EP  
+HETATM  445  O   HOH B  62       1.104  -9.467  -6.517  1.00  0.00           O  
+HETATM  446  H1  HOH B  62       1.859  -9.062  -6.944  1.00  0.00           H  
+HETATM  447  H2  HOH B  62       0.770 -10.092  -7.161  1.00  0.00           H  
+HETATM  448 LP1  HOH B  62       0.619  -8.986  -6.364  1.00  0.00          EP  
+HETATM  449 LP2  HOH B  62       1.299  -9.796  -5.931  1.00  0.00          EP  
+HETATM  450  O   HOH B  63      -3.609   4.037  -2.023  1.00  0.00           O  
+HETATM  451  H1  HOH B  63      -4.187   4.756  -1.766  1.00  0.00           H  
+HETATM  452  H2  HOH B  63      -3.772   3.354  -1.373  1.00  0.00           H  
+HETATM  453 LP1  HOH B  63      -2.939   4.240  -2.006  1.00  0.00          EP  
+HETATM  454 LP2  HOH B  63      -3.768   3.810  -2.666  1.00  0.00          EP  
+HETATM  455  O   HOH B  64      -1.653  -3.102 -10.856  1.00  0.00           O  
+HETATM  456  H1  HOH B  64      -1.888  -2.772 -11.724  1.00  0.00           H  
+HETATM  457  H2  HOH B  64      -0.955  -2.519 -10.558  1.00  0.00           H  
+HETATM  458 LP1  HOH B  64      -1.423  -3.762 -10.897  1.00  0.00          EP  
+HETATM  459 LP2  HOH B  64      -2.202  -3.072 -10.423  1.00  0.00          EP  
+HETATM  460  O   HOH B  65       1.364   7.819   7.001  1.00  0.00           O  
+HETATM  461  H1  HOH B  65       0.602   7.446   7.444  1.00  0.00           H  
+HETATM  462  H2  HOH B  65       1.193   7.677   6.070  1.00  0.00           H  
+HETATM  463 LP1  HOH B  65       1.950   7.490   7.198  1.00  0.00          EP  
+HETATM  464 LP2  HOH B  65       1.422   8.502   7.141  1.00  0.00          EP  
+HETATM  465  O   HOH B  66       2.810  -5.564  -4.563  1.00  0.00           O  
+HETATM  466  H1  HOH B  66       3.333  -5.973  -5.253  1.00  0.00           H  
+HETATM  467  H2  HOH B  66       2.961  -6.112  -3.792  1.00  0.00           H  
+HETATM  468 LP1  HOH B  66       2.132  -5.561  -4.735  1.00  0.00          EP  
+HETATM  469 LP2  HOH B  66       3.024  -4.908  -4.446  1.00  0.00          EP  
+HETATM  470  O   HOH B  67      -8.559 -11.980  -3.138  1.00  0.00           O  
+HETATM  471  H1  HOH B  67      -8.401 -12.919  -3.238  1.00  0.00           H  
+HETATM  472  H2  HOH B  67      -7.736 -11.569  -3.402  1.00  0.00           H  
+HETATM  473 LP1  HOH B  67      -8.711 -11.825  -2.472  1.00  0.00          EP  
+HETATM  474 LP2  HOH B  67      -9.083 -11.772  -3.552  1.00  0.00          EP  
+HETATM  475  O   HOH B  68      -8.467   1.830  -2.642  1.00  0.00           O  
+HETATM  476  H1  HOH B  68      -9.139   1.520  -3.250  1.00  0.00           H  
+HETATM  477  H2  HOH B  68      -8.911   2.491  -2.111  1.00  0.00           H  
+HETATM  478 LP1  HOH B  68      -7.930   2.113  -2.991  1.00  0.00          EP  
+HETATM  479 LP2  HOH B  68      -8.235   1.305  -2.242  1.00  0.00          EP  
+HETATM  480  O   HOH B  69      -6.312   0.459   7.372  1.00  0.00           O  
+HETATM  481  H1  HOH B  69      -5.740   1.214   7.235  1.00  0.00           H  
+HETATM  482  H2  HOH B  69      -5.805  -0.287   7.052  1.00  0.00           H  
+HETATM  483 LP1  HOH B  69      -6.906   0.529   7.008  1.00  0.00          EP  
+HETATM  484 LP2  HOH B  69      -6.463   0.383   8.051  1.00  0.00          EP  
+HETATM  485  O   HOH B  70      -6.709  -9.946   1.989  1.00  0.00           O  
+HETATM  486  H1  HOH B  70      -7.101 -10.517   2.651  1.00  0.00           H  
+HETATM  487  H2  HOH B  70      -6.029 -10.483   1.582  1.00  0.00           H  
+HETATM  488 LP1  HOH B  70      -6.431  -9.377   2.287  1.00  0.00          EP  
+HETATM  489 LP2  HOH B  70      -7.187  -9.752   1.516  1.00  0.00          EP  
+HETATM  490  O   HOH B  71       6.414 -10.302   2.994  1.00  0.00           O  
+HETATM  491  H1  HOH B  71       7.251 -10.703   3.229  1.00  0.00           H  
+HETATM  492  H2  HOH B  71       6.528  -9.373   3.192  1.00  0.00           H  
+HETATM  493 LP1  HOH B  71       5.894 -10.574   3.375  1.00  0.00          EP  
+HETATM  494 LP2  HOH B  71       6.278 -10.395   2.314  1.00  0.00          EP  
+HETATM  495  O   HOH B  72      -0.316   4.563  -6.362  1.00  0.00           O  
+HETATM  496  H1  HOH B  72      -0.674   5.201  -5.745  1.00  0.00           H  
+HETATM  497  H2  HOH B  72       0.522   4.937  -6.635  1.00  0.00           H  
+HETATM  498 LP1  HOH B  72      -0.742   4.484  -6.912  1.00  0.00          EP  
+HETATM  499 LP2  HOH B  72      -0.220   3.944  -6.050  1.00  0.00          EP  
+HETATM  500  O   HOH B  73      -8.246   4.102 -10.099  1.00  0.00           O  
+HETATM  501  H1  HOH B  73      -7.307   3.918 -10.085  1.00  0.00           H  
+HETATM  502  H2  HOH B  73      -8.303   5.057 -10.133  1.00  0.00           H  
+HETATM  503 LP1  HOH B  73      -8.555   3.855  -9.522  1.00  0.00          EP  
+HETATM  504 LP2  HOH B  73      -8.545   3.816 -10.664  1.00  0.00          EP  
+HETATM  505  O   HOH B  74      -5.048  -9.138  -0.972  1.00  0.00           O  
+HETATM  506  H1  HOH B  74      -4.121  -9.117  -1.211  1.00  0.00           H  
+HETATM  507  H2  HOH B  74      -5.508  -9.251  -1.804  1.00  0.00           H  
+HETATM  508 LP1  HOH B  74      -5.237  -8.538  -0.664  1.00  0.00          EP  
+HETATM  509 LP2  HOH B  74      -5.180  -9.673  -0.541  1.00  0.00          EP  
+HETATM  510  O   HOH B  75       0.322   3.366   6.116  1.00  0.00           O  
+HETATM  511  H1  HOH B  75       1.036   3.062   6.676  1.00  0.00           H  
+HETATM  512  H2  HOH B  75       0.213   2.671   5.466  1.00  0.00           H  
+HETATM  513 LP1  HOH B  75       0.490   3.970   5.806  1.00  0.00          EP  
+HETATM  514 LP2  HOH B  75      -0.265   3.450   6.488  1.00  0.00          EP  
+HETATM  515  O   HOH B  76       2.776  -7.168 -11.594  1.00  0.00           O  
+HETATM  516  H1  HOH B  76       2.873  -6.715 -10.757  1.00  0.00           H  
+HETATM  517  H2  HOH B  76       3.629  -7.075 -12.018  1.00  0.00           H  
+HETATM  518 LP1  HOH B  76       2.274  -6.870 -11.981  1.00  0.00          EP  
+HETATM  519 LP2  HOH B  76       2.622  -7.844 -11.493  1.00  0.00          EP  
+HETATM  520  O   HOH B  77      -6.917  -0.544  -8.412  1.00  0.00           O  
+HETATM  521  H1  HOH B  77      -7.376  -0.249  -7.626  1.00  0.00           H  
+HETATM  522  H2  HOH B  77      -6.254   0.128  -8.570  1.00  0.00           H  
+HETATM  523 LP1  HOH B  77      -7.359  -0.589  -8.954  1.00  0.00          EP  
+HETATM  524 LP2  HOH B  77      -6.617  -1.167  -8.304  1.00  0.00          EP  
+HETATM  525  O   HOH B  78       6.839   0.459   3.803  1.00  0.00           O  
+HETATM  526  H1  HOH B  78       6.627   1.244   3.297  1.00  0.00           H  
+HETATM  527  H2  HOH B  78       6.458   0.620   4.666  1.00  0.00           H  
+HETATM  528 LP1  HOH B  78       7.532   0.375   3.849  1.00  0.00          EP  
+HETATM  529 LP2  HOH B  78       6.554  -0.109   3.509  1.00  0.00          EP  
+HETATM  530  O   HOH B  79      -1.523  -1.315  -7.944  1.00  0.00           O  
+HETATM  531  H1  HOH B  79      -1.264  -1.054  -7.060  1.00  0.00           H  
+HETATM  532  H2  HOH B  79      -0.711  -1.613  -8.354  1.00  0.00           H  
+HETATM  533 LP1  HOH B  79      -1.791  -0.771  -8.293  1.00  0.00          EP  
+HETATM  534 LP2  HOH B  79      -1.993  -1.833  -7.921  1.00  0.00          EP  
+HETATM  535  O   HOH B  80       3.996   8.019   3.922  1.00  0.00           O  
+HETATM  536  H1  HOH B  80       4.681   7.385   4.135  1.00  0.00           H  
+HETATM  537  H2  HOH B  80       4.199   8.301   3.030  1.00  0.00           H  
+HETATM  538 LP1  HOH B  80       4.015   8.562   4.364  1.00  0.00          EP  
+HETATM  539 LP2  HOH B  80       3.364   7.719   3.949  1.00  0.00          EP  
+HETATM  540  O   HOH B  81      -4.987  -7.734  -5.271  1.00  0.00           O  
+HETATM  541  H1  HOH B  81      -5.006  -8.556  -4.781  1.00  0.00           H  
+HETATM  542  H2  HOH B  81      -4.218  -7.809  -5.836  1.00  0.00           H  
+HETATM  543 LP1  HOH B  81      -4.923  -7.189  -4.837  1.00  0.00          EP  
+HETATM  544 LP2  HOH B  81      -5.568  -7.660  -5.654  1.00  0.00          EP  
+HETATM  545  O   HOH B  82       8.233   3.743  -8.237  1.00  0.00           O  
+HETATM  546  H1  HOH B  82       8.124   4.267  -9.031  1.00  0.00           H  
+HETATM  547  H2  HOH B  82       7.349   3.661  -7.880  1.00  0.00           H  
+HETATM  548 LP1  HOH B  82       8.655   4.068  -7.783  1.00  0.00          EP  
+HETATM  549 LP2  HOH B  82       8.497   3.113  -8.391  1.00  0.00          EP  
+HETATM  550  O   HOH B  83       5.303  -1.174  -7.329  1.00  0.00           O  
+HETATM  551  H1  HOH B  83       5.627  -0.543  -6.686  1.00  0.00           H  
+HETATM  552  H2  HOH B  83       5.376  -2.022  -6.891  1.00  0.00           H  
+HETATM  553 LP1  HOH B  83       5.695  -1.160  -7.908  1.00  0.00          EP  
+HETATM  554 LP2  HOH B  83       4.637  -1.038  -7.494  1.00  0.00          EP  
+HETATM  555  O   HOH B  84      -5.443   5.867  -1.568  1.00  0.00           O  
+HETATM  556  H1  HOH B  84      -5.657   5.976  -0.641  1.00  0.00           H  
+HETATM  557  H2  HOH B  84      -6.239   5.503  -1.956  1.00  0.00           H  
+HETATM  558 LP1  HOH B  84      -4.905   5.426  -1.647  1.00  0.00          EP  
+HETATM  559 LP2  HOH B  84      -5.285   6.483  -1.860  1.00  0.00          EP  
+HETATM  560  O   HOH B  85      -5.335  10.056   2.205  1.00  0.00           O  
+HETATM  561  H1  HOH B  85      -5.056  10.351   3.072  1.00  0.00           H  
+HETATM  562  H2  HOH B  85      -5.167  10.804   1.632  1.00  0.00           H  
+HETATM  563 LP1  HOH B  85      -6.015   9.893   2.206  1.00  0.00          EP  
+HETATM  564 LP2  HOH B  85      -4.962   9.500   2.001  1.00  0.00          EP  
+HETATM  565  O   HOH B  86      -5.091   1.252  -8.748  1.00  0.00           O  
+HETATM  566  H1  HOH B  86      -4.691   1.647  -7.973  1.00  0.00           H  
+HETATM  567  H2  HOH B  86      -4.368   0.806  -9.190  1.00  0.00           H  
+HETATM  568 LP1  HOH B  86      -5.368   1.744  -9.161  1.00  0.00          EP  
+HETATM  569 LP2  HOH B  86      -5.588   0.795  -8.564  1.00  0.00          EP  
+HETATM  570  O   HOH B  87       4.476  -6.393  -6.319  1.00  0.00           O  
+HETATM  571  H1  HOH B  87       5.357  -6.481  -5.956  1.00  0.00           H  
+HETATM  572  H2  HOH B  87       4.289  -7.248  -6.706  1.00  0.00           H  
+HETATM  573 LP1  HOH B  87       4.458  -5.891  -6.807  1.00  0.00          EP  
+HETATM  574 LP2  HOH B  87       4.015  -6.244  -5.814  1.00  0.00          EP  
+HETATM  575  O   HOH B  88       4.292  -1.083   7.818  1.00  0.00           O  
+HETATM  576  H1  HOH B  88       4.095  -1.651   8.564  1.00  0.00           H  
+HETATM  577  H2  HOH B  88       4.432  -0.219   8.205  1.00  0.00           H  
+HETATM  578 LP1  HOH B  88       3.755  -1.070   7.369  1.00  0.00          EP  
+HETATM  579 LP2  HOH B  88       4.868  -1.302   7.487  1.00  0.00          EP  
+HETATM  580  O   HOH B  89       2.895  -5.159   6.464  1.00  0.00           O  
+HETATM  581  H1  HOH B  89       3.841  -5.038   6.543  1.00  0.00           H  
+HETATM  582  H2  HOH B  89       2.714  -5.959   6.959  1.00  0.00           H  
+HETATM  583 LP1  HOH B  89       2.710  -5.237   5.794  1.00  0.00          EP  
+HETATM  584 LP2  HOH B  89       2.552  -4.615   6.740  1.00  0.00          EP  
+HETATM  585  O   HOH B  90      -6.139  -3.066  -8.599  1.00  0.00           O  
+HETATM  586  H1  HOH B  90      -5.208  -3.084  -8.820  1.00  0.00           H  
+HETATM  587  H2  HOH B  90      -6.340  -2.138  -8.482  1.00  0.00           H  
+HETATM  588 LP1  HOH B  90      -6.261  -3.422  -8.009  1.00  0.00          EP  
+HETATM  589 LP2  HOH B  90      -6.522  -3.339  -9.119  1.00  0.00          EP  
+HETATM  590  O   HOH B  91      -5.543  -4.326   8.171  1.00  0.00           O  
+HETATM  591  H1  HOH B  91      -5.168  -3.905   8.944  1.00  0.00           H  
+HETATM  592  H2  HOH B  91      -4.905  -4.165   7.476  1.00  0.00           H  
+HETATM  593 LP1  HOH B  91      -6.162  -4.041   8.010  1.00  0.00          EP  
+HETATM  594 LP2  HOH B  91      -5.624  -5.013   8.279  1.00  0.00          EP  
+HETATM  595  O   HOH B  92      -6.607  -4.945  -6.785  1.00  0.00           O  
+HETATM  596  H1  HOH B  92      -6.521  -4.101  -7.229  1.00  0.00           H  
+HETATM  597  H2  HOH B  92      -5.718  -5.299  -6.768  1.00  0.00           H  
+HETATM  598 LP1  HOH B  92      -7.035  -5.369  -7.141  1.00  0.00          EP  
+HETATM  599 LP2  HOH B  92      -6.852  -4.859  -6.135  1.00  0.00          EP  
+HETATM  600  O   HOH B  93       7.005   7.200  10.234  1.00  0.00           O  
+HETATM  601  H1  HOH B  93       6.420   7.919   9.995  1.00  0.00           H  
+HETATM  602  H2  HOH B  93       7.060   6.662   9.444  1.00  0.00           H  
+HETATM  603 LP1  HOH B  93       6.739   6.832  10.767  1.00  0.00          EP  
+HETATM  604 LP2  HOH B  93       7.637   7.444  10.412  1.00  0.00          EP  
+HETATM  605  O   HOH B  94       6.461   1.093   6.399  1.00  0.00           O  
+HETATM  606  H1  HOH B  94       6.755   0.409   7.000  1.00  0.00           H  
+HETATM  607  H2  HOH B  94       5.723   1.506   6.848  1.00  0.00           H  
+HETATM  608 LP1  HOH B  94       6.255   0.815   5.790  1.00  0.00          EP  
+HETATM  609 LP2  HOH B  94       6.971   1.558   6.283  1.00  0.00          EP  
+HETATM  610  O   HOH B  95       4.779   1.561   8.483  1.00  0.00           O  
+HETATM  611  H1  HOH B  95       5.068   2.224   9.110  1.00  0.00           H  
+HETATM  612  H2  HOH B  95       3.833   1.690   8.417  1.00  0.00           H  
+HETATM  613 LP1  HOH B  95       4.925   0.918   8.717  1.00  0.00          EP  
+HETATM  614 LP2  HOH B  95       5.086   1.658   7.861  1.00  0.00          EP  
+HETATM  615  O   HOH B  96       3.225  -8.315  -7.781  1.00  0.00           O  
+HETATM  616  H1  HOH B  96       3.650  -8.925  -8.384  1.00  0.00           H  
+HETATM  617  H2  HOH B  96       3.025  -7.548  -8.317  1.00  0.00           H  
+HETATM  618 LP1  HOH B  96       3.655  -8.145  -7.257  1.00  0.00          EP  
+HETATM  619 LP2  HOH B  96       2.638  -8.595  -7.521  1.00  0.00          EP  
+HETATM  620  O   HOH B  97      -1.349  -0.181   9.264  1.00  0.00           O  
+HETATM  621  H1  HOH B  97      -0.420   0.036   9.187  1.00  0.00           H  
+HETATM  622  H2  HOH B  97      -1.725   0.547   9.758  1.00  0.00           H  
+HETATM  623 LP1  HOH B  97      -1.434  -0.785   9.608  1.00  0.00          EP  
+HETATM  624 LP2  HOH B  97      -1.645  -0.230   8.631  1.00  0.00          EP  
+HETATM  625  O   HOH B  98       5.522  -5.011   6.579  1.00  0.00           O  
+HETATM  626  H1  HOH B  98       5.939  -5.417   7.339  1.00  0.00           H  
+HETATM  627  H2  HOH B  98       5.819  -4.101   6.600  1.00  0.00           H  
+HETATM  628 LP1  HOH B  98       4.824  -5.044   6.632  1.00  0.00          EP  
+HETATM  629 LP2  HOH B  98       5.726  -5.324   5.988  1.00  0.00          EP  
+HETATM  630  O   HOH B  99       0.154   5.174   4.070  1.00  0.00           O  
+HETATM  631  H1  HOH B  99       0.326   4.498   3.414  1.00  0.00           H  
+HETATM  632  H2  HOH B  99       0.196   4.712   4.907  1.00  0.00           H  
+HETATM  633 LP1  HOH B  99      -0.480   5.455   3.974  1.00  0.00          EP  
+HETATM  634 LP2  HOH B  99       0.639   5.677   4.040  1.00  0.00          EP  
+HETATM  635  O   HOH B 100       7.066  -2.020   2.774  1.00  0.00           O  
+HETATM  636  H1  HOH B 100       6.805  -1.193   3.180  1.00  0.00           H  
+HETATM  637  H2  HOH B 100       7.018  -1.851   1.833  1.00  0.00           H  
+HETATM  638 LP1  HOH B 100       6.628  -2.534   2.956  1.00  0.00          EP  
+HETATM  639 LP2  HOH B 100       7.718  -2.192   2.961  1.00  0.00          EP  
+HETATM  640  O   HOH B 101      -6.898   9.775  -9.609  1.00  0.00           O  
+HETATM  641  H1  HOH B 101      -6.662   9.957  -8.699  1.00  0.00           H  
+HETATM  642  H2  HOH B 101      -7.846   9.903  -9.641  1.00  0.00           H  
+HETATM  643 LP1  HOH B 101      -6.732   9.117  -9.781  1.00  0.00          EP  
+HETATM  644 LP2  HOH B 101      -6.574  10.219 -10.042  1.00  0.00          EP  
+HETATM  645  O   HOH B 102     -11.056   5.508  -9.714  1.00  0.00           O  
+HETATM  646  H1  HOH B 102     -10.400   6.138 -10.012  1.00  0.00           H  
+HETATM  647  H2  HOH B 102     -10.826   4.692 -10.158  1.00  0.00           H  
+HETATM  648 LP1  HOH B 102     -11.699   5.716  -9.896  1.00  0.00          EP  
+HETATM  649 LP2  HOH B 102     -11.025   5.429  -9.019  1.00  0.00          EP  
+HETATM  650  O   HOH B 103      -5.253  -5.669  11.601  1.00  0.00           O  
+HETATM  651  H1  HOH B 103      -5.156  -6.160  12.417  1.00  0.00           H  
+HETATM  652  H2  HOH B 103      -6.186  -5.460  11.556  1.00  0.00           H  
+HETATM  653 LP1  HOH B 103      -5.061  -6.060  11.053  1.00  0.00          EP  
+HETATM  654 LP2  HOH B 103      -4.869  -5.084  11.616  1.00  0.00          EP  
+HETATM  655  O   HOH B 104     -10.075   0.017  -8.099  1.00  0.00           O  
+HETATM  656  H1  HOH B 104     -11.021   0.154  -8.039  1.00  0.00           H  
+HETATM  657  H2  HOH B 104      -9.705   0.900  -8.110  1.00  0.00           H  
+HETATM  658 LP1  HOH B 104      -9.911  -0.327  -8.686  1.00  0.00          EP  
+HETATM  659 LP2  HOH B 104      -9.842  -0.341  -7.545  1.00  0.00          EP  
+HETATM  660  O   HOH B 105       6.293  -7.750   3.605  1.00  0.00           O  
+HETATM  661  H1  HOH B 105       6.573  -6.994   3.088  1.00  0.00           H  
+HETATM  662  H2  HOH B 105       5.336  -7.716   3.581  1.00  0.00           H  
+HETATM  663 LP1  HOH B 105       6.526  -7.699   4.263  1.00  0.00          EP  
+HETATM  664 LP2  HOH B 105       6.527  -8.345   3.320  1.00  0.00          EP  
+HETATM  665  O   HOH B 106      -2.048  -2.493  10.538  1.00  0.00           O  
+HETATM  666  H1  HOH B 106      -1.497  -3.124  10.076  1.00  0.00           H  
+HETATM  667  H2  HOH B 106      -1.827  -1.648  10.146  1.00  0.00           H  
+HETATM  668 LP1  HOH B 106      -1.904  -2.493  11.223  1.00  0.00          EP  
+HETATM  669 LP2  HOH B 106      -2.726  -2.640  10.443  1.00  0.00          EP  
+HETATM  670  O   HOH B 107      -9.324  -5.176   1.094  1.00  0.00           O  
+HETATM  671  H1  HOH B 107      -9.694  -4.414   1.539  1.00  0.00           H  
+HETATM  672  H2  HOH B 107      -9.459  -4.999   0.163  1.00  0.00           H  
+HETATM  673 LP1  HOH B 107      -9.657  -5.761   1.285  1.00  0.00          EP  
+HETATM  674 LP2  HOH B 107      -8.641  -5.239   1.237  1.00  0.00          EP  
+HETATM  675  O   HOH B 108      -2.095  -9.470  -8.835  1.00  0.00           O  
+HETATM  676  H1  HOH B 108      -2.596  -9.457  -9.650  1.00  0.00           H  
+HETATM  677  H2  HOH B 108      -1.359  -8.880  -8.997  1.00  0.00           H  
+HETATM  678 LP1  HOH B 108      -1.867 -10.117  -8.695  1.00  0.00          EP  
+HETATM  679 LP2  HOH B 108      -2.484  -9.240  -8.301  1.00  0.00          EP  
+HETATM  680  O   HOH B 109      -1.307  -8.043  10.933  1.00  0.00           O  
+HETATM  681  H1  HOH B 109      -0.692  -7.312  10.993  1.00  0.00           H  
+HETATM  682  H2  HOH B 109      -0.772  -8.784  10.647  1.00  0.00           H  
+HETATM  683 LP1  HOH B 109      -1.810  -7.906  10.466  1.00  0.00          EP  
+HETATM  684 LP2  HOH B 109      -1.597  -8.174  11.557  1.00  0.00          EP  
+HETATM  685  O   HOH B 110      -7.404  -9.960   9.729  1.00  0.00           O  
+HETATM  686  H1  HOH B 110      -6.569  -9.607  10.037  1.00  0.00           H  
+HETATM  687  H2  HOH B 110      -8.011  -9.809  10.454  1.00  0.00           H  
+HETATM  688 LP1  HOH B 110      -7.348 -10.644   9.592  1.00  0.00          EP  
+HETATM  689 LP2  HOH B 110      -7.617  -9.623   9.153  1.00  0.00          EP  
+HETATM  690  O   HOH B 111      -4.324   3.817  -4.527  1.00  0.00           O  
+HETATM  691  H1  HOH B 111      -5.112   3.319  -4.310  1.00  0.00           H  
+HETATM  692  H2  HOH B 111      -3.856   3.900  -3.697  1.00  0.00           H  
+HETATM  693 LP1  HOH B 111      -4.492   4.448  -4.781  1.00  0.00          EP  
+HETATM  694 LP2  HOH B 111      -3.935   3.473  -4.997  1.00  0.00          EP  
+HETATM  695  O   HOH B 112      -0.411  -0.590   5.330  1.00  0.00           O  
+HETATM  696  H1  HOH B 112       0.357  -0.823   5.851  1.00  0.00           H  
+HETATM  697  H2  HOH B 112      -0.125   0.155   4.801  1.00  0.00           H  
+HETATM  698 LP1  HOH B 112      -0.946  -0.408   5.744  1.00  0.00          EP  
+HETATM  699 LP2  HOH B 112      -0.604  -1.124   4.920  1.00  0.00          EP  
+HETATM  700  O   HOH B 113      -4.610  -3.271  10.375  1.00  0.00           O  
+HETATM  701  H1  HOH B 113      -4.599  -3.989  11.008  1.00  0.00           H  
+HETATM  702  H2  HOH B 113      -3.735  -2.887  10.432  1.00  0.00           H  
+HETATM  703 LP1  HOH B 113      -5.098  -2.798  10.544  1.00  0.00          EP  
+HETATM  704 LP2  HOH B 113      -4.733  -3.512   9.729  1.00  0.00          EP  
+HETATM  705  O   HOH B 114       1.554   1.388  -8.115  1.00  0.00           O  
+HETATM  706  H1  HOH B 114       2.236   2.022  -8.338  1.00  0.00           H  
+HETATM  707  H2  HOH B 114       0.921   1.454  -8.830  1.00  0.00           H  
+HETATM  708 LP1  HOH B 114       1.255   1.552  -7.504  1.00  0.00          EP  
+HETATM  709 LP2  HOH B 114       1.820   0.741  -8.078  1.00  0.00          EP  
+HETATM  710  O   HOH B 115      -4.695  -1.230   6.100  1.00  0.00           O  
+HETATM  711  H1  HOH B 115      -3.872  -0.750   6.195  1.00  0.00           H  
+HETATM  712  H2  HOH B 115      -4.475  -2.132   6.336  1.00  0.00           H  
+HETATM  713 LP1  HOH B 115      -4.926  -1.197   5.440  1.00  0.00          EP  
+HETATM  714 LP2  HOH B 115      -5.183  -0.973   6.531  1.00  0.00          EP  
+HETATM  715  O   HOH B 116      -4.589   2.744  11.855  1.00  0.00           O  
+HETATM  716  H1  HOH B 116      -4.334   3.330  11.142  1.00  0.00           H  
+HETATM  717  H2  HOH B 116      -3.830   2.175  11.981  1.00  0.00           H  
+HETATM  718 LP1  HOH B 116      -5.152   2.368  11.676  1.00  0.00          EP  
+HETATM  719 LP2  HOH B 116      -4.726   3.107  12.437  1.00  0.00          EP  
+HETATM  720  O   HOH B 117       6.840  -3.545  -9.304  1.00  0.00           O  
+HETATM  721  H1  HOH B 117       7.343  -3.093  -8.627  1.00  0.00           H  
+HETATM  722  H2  HOH B 117       7.068  -3.091 -10.116  1.00  0.00           H  
+HETATM  723 LP1  HOH B 117       6.154  -3.495  -9.177  1.00  0.00          EP  
+HETATM  724 LP2  HOH B 117       7.022  -4.220  -9.339  1.00  0.00          EP  
+HETATM  725  O   HOH B 118      -7.748   5.673  -5.304  1.00  0.00           O  
+HETATM  726  H1  HOH B 118      -7.192   6.433  -5.479  1.00  0.00           H  
+HETATM  727  H2  HOH B 118      -7.419   4.995  -5.894  1.00  0.00           H  
+HETATM  728 LP1  HOH B 118      -8.418   5.819  -5.444  1.00  0.00          EP  
+HETATM  729 LP2  HOH B 118      -7.687   5.471  -4.637  1.00  0.00          EP  
+HETATM  730  O   HOH B 119      -5.092  -6.838   4.844  1.00  0.00           O  
+HETATM  731  H1  HOH B 119      -5.082  -5.887   4.733  1.00  0.00           H  
+HETATM  732  H2  HOH B 119      -4.214  -7.052   5.159  1.00  0.00           H  
+HETATM  733 LP1  HOH B 119      -5.220  -7.156   4.234  1.00  0.00          EP  
+HETATM  734 LP2  HOH B 119      -5.576  -7.027   5.313  1.00  0.00          EP  
+HETATM  735  O   HOH B 120       2.503   3.864  -4.552  1.00  0.00           O  
+HETATM  736  H1  HOH B 120       1.870   3.160  -4.697  1.00  0.00           H  
+HETATM  737  H2  HOH B 120       3.231   3.442  -4.095  1.00  0.00           H  
+HETATM  738 LP1  HOH B 120       2.223   4.370  -4.157  1.00  0.00          EP  
+HETATM  739 LP2  HOH B 120       2.716   4.134  -5.161  1.00  0.00          EP  
+HETATM  740  O   HOH B 121       2.531  -9.404   1.640  1.00  0.00           O  
+HETATM  741  H1  HOH B 121       3.025 -10.223   1.657  1.00  0.00           H  
+HETATM  742  H2  HOH B 121       2.898  -8.887   2.357  1.00  0.00           H  
+HETATM  743 LP1  HOH B 121       1.849  -9.524   1.745  1.00  0.00          EP  
+HETATM  744 LP2  HOH B 121       2.618  -9.075   1.028  1.00  0.00          EP  
+HETATM  745  O   HOH B 122      -7.746  -0.003   9.621  1.00  0.00           O  
+HETATM  746  H1  HOH B 122      -7.519   0.651  10.282  1.00  0.00           H  
+HETATM  747  H2  HOH B 122      -7.166   0.188   8.884  1.00  0.00           H  
+HETATM  748 LP1  HOH B 122      -8.417   0.059   9.431  1.00  0.00          EP  
+HETATM  749 LP2  HOH B 122      -7.632  -0.650   9.864  1.00  0.00          EP  
+HETATM  750  O   HOH B 123       3.061  11.541  -2.591  1.00  0.00           O  
+HETATM  751  H1  HOH B 123       3.994  11.327  -2.583  1.00  0.00           H  
+HETATM  752  H2  HOH B 123       3.034  12.497  -2.545  1.00  0.00           H  
+HETATM  753 LP1  HOH B 123       2.737  11.258  -2.039  1.00  0.00          EP  
+HETATM  754 LP2  HOH B 123       2.760  11.313  -3.181  1.00  0.00          EP  
+HETATM  755  O   HOH B 124       5.943   5.508  11.923  1.00  0.00           O  
+HETATM  756  H1  HOH B 124       6.596   5.325  12.599  1.00  0.00           H  
+HETATM  757  H2  HOH B 124       6.331   6.210  11.399  1.00  0.00           H  
+HETATM  758 LP1  HOH B 124       5.341   5.719  12.211  1.00  0.00          EP  
+HETATM  759 LP2  HOH B 124       5.828   4.941  11.530  1.00  0.00          EP  
+HETATM  760  O   HOH B 125      -1.899   2.625 -10.253  1.00  0.00           O  
+HETATM  761  H1  HOH B 125      -0.963   2.644 -10.454  1.00  0.00           H  
+HETATM  762  H2  HOH B 125      -2.005   3.259  -9.544  1.00  0.00           H  
+HETATM  763 LP1  HOH B 125      -2.094   1.986 -10.045  1.00  0.00          EP  
+HETATM  764 LP2  HOH B 125      -2.276   2.813 -10.812  1.00  0.00          EP  
+HETATM  765  O   HOH B 126      -7.957  -3.576   7.592  1.00  0.00           O  
+HETATM  766  H1  HOH B 126      -8.292  -3.250   8.427  1.00  0.00           H  
+HETATM  767  H2  HOH B 126      -7.025  -3.729   7.751  1.00  0.00           H  
+HETATM  768 LP1  HOH B 126      -8.046  -3.100   7.086  1.00  0.00          EP  
+HETATM  769 LP2  HOH B 126      -8.278  -4.171   7.412  1.00  0.00          EP  
+HETATM  770  O   HOH B 127       2.389   8.360  -9.381  1.00  0.00           O  
+HETATM  771  H1  HOH B 127       1.442   8.327  -9.520  1.00  0.00           H  
+HETATM  772  H2  HOH B 127       2.735   7.644  -9.914  1.00  0.00           H  
+HETATM  773 LP1  HOH B 127       2.543   8.262  -8.705  1.00  0.00          EP  
+HETATM  774 LP2  HOH B 127       2.649   8.974  -9.593  1.00  0.00          EP  
+HETATM  775  O   HOH B 128       2.860   4.671   9.136  1.00  0.00           O  
+HETATM  776  H1  HOH B 128       3.685   4.346   9.497  1.00  0.00           H  
+HETATM  777  H2  HOH B 128       2.431   3.893   8.780  1.00  0.00           H  
+HETATM  778 LP1  HOH B 128       2.979   5.141   8.632  1.00  0.00          EP  
+HETATM  779 LP2  HOH B 128       2.469   4.961   9.638  1.00  0.00          EP  
+HETATM  780  O   HOH B 129       1.705  -9.429 -10.578  1.00  0.00           O  
+HETATM  781  H1  HOH B 129       2.346  -9.929 -10.072  1.00  0.00           H  
+HETATM  782  H2  HOH B 129       2.230  -8.802 -11.076  1.00  0.00           H  
+HETATM  783 LP1  HOH B 129       1.260  -9.097 -10.153  1.00  0.00          EP  
+HETATM  784 LP2  HOH B 129       1.347  -9.849 -11.008  1.00  0.00          EP  
+HETATM  785  O   HOH B 130     -10.167  -7.390   7.927  1.00  0.00           O  
+HETATM  786  H1  HOH B 130     -11.008  -7.619   8.323  1.00  0.00           H  
+HETATM  787  H2  HOH B 130      -9.677  -6.967   8.632  1.00  0.00           H  
+HETATM  788 LP1  HOH B 130     -10.259  -6.950   7.391  1.00  0.00          EP  
+HETATM  789 LP2  HOH B 130      -9.835  -7.964   7.704  1.00  0.00          EP  
+HETATM  790  O   HOH B 131       1.415   7.478   4.359  1.00  0.00           O  
+HETATM  791  H1  HOH B 131       1.147   6.583   4.153  1.00  0.00           H  
+HETATM  792  H2  HOH B 131       2.361   7.485   4.215  1.00  0.00           H  
+HETATM  793 LP1  HOH B 131       1.265   7.635   5.024  1.00  0.00          EP  
+HETATM  794 LP2  HOH B 131       1.097   7.935   3.934  1.00  0.00          EP  
+HETATM  795  O   HOH B 132     -11.397  -7.187  -0.982  1.00  0.00           O  
+HETATM  796  H1  HOH B 132     -10.900  -7.071  -1.792  1.00  0.00           H  
+HETATM  797  H2  HOH B 132     -11.825  -6.343  -0.840  1.00  0.00           H  
+HETATM  798 LP1  HOH B 132     -10.969  -7.341  -0.450  1.00  0.00          EP  
+HETATM  799 LP2  HOH B 132     -11.871  -7.697  -1.055  1.00  0.00          EP  
+HETATM  800  O   HOH B 133      -2.097   8.444   7.155  1.00  0.00           O  
+HETATM  801  H1  HOH B 133      -1.340   8.072   7.608  1.00  0.00           H  
+HETATM  802  H2  HOH B 133      -2.734   7.730   7.125  1.00  0.00           H  
+HETATM  803 LP1  HOH B 133      -1.923   8.648   6.508  1.00  0.00          EP  
+HETATM  804 LP2  HOH B 133      -2.355   8.990   7.510  1.00  0.00          EP  
+HETATM  805  O   HOH B 134      -9.473   6.028  -1.226  1.00  0.00           O  
+HETATM  806  H1  HOH B 134      -9.070   6.684  -0.657  1.00  0.00           H  
+HETATM  807  H2  HOH B 134      -8.747   5.681  -1.744  1.00  0.00           H  
+HETATM  808 LP1  HOH B 134      -9.954   6.322  -1.641  1.00  0.00          EP  
+HETATM  809 LP2  HOH B 134      -9.771   5.521  -0.847  1.00  0.00          EP  
+HETATM  810  O   HOH B 135       0.669   2.092  -5.743  1.00  0.00           O  
+HETATM  811  H1  HOH B 135       1.053   1.887  -6.596  1.00  0.00           H  
+HETATM  812  H2  HOH B 135       0.092   2.837  -5.913  1.00  0.00           H  
+HETATM  813 LP1  HOH B 135       1.167   2.265  -5.283  1.00  0.00          EP  
+HETATM  814 LP2  HOH B 135       0.304   1.547  -5.499  1.00  0.00          EP  
+HETATM  815  O   HOH B 136      -9.778  -7.871   0.980  1.00  0.00           O  
+HETATM  816  H1  HOH B 136     -10.466  -7.800   0.318  1.00  0.00           H  
+HETATM  817  H2  HOH B 136      -9.644  -6.973   1.284  1.00  0.00           H  
+HETATM  818 LP1  HOH B 136      -9.190  -8.127   0.699  1.00  0.00          EP  
+HETATM  819 LP2  HOH B 136      -9.984  -8.283   1.507  1.00  0.00          EP  
+HETATM  820  O   HOH B 137      -0.606   6.803   8.766  1.00  0.00           O  
+HETATM  821  H1  HOH B 137      -0.756   5.898   8.494  1.00  0.00           H  
+HETATM  822  H2  HOH B 137       0.031   6.737   9.478  1.00  0.00           H  
+HETATM  823 LP1  HOH B 137      -1.200   7.095   8.993  1.00  0.00          EP  
+HETATM  824 LP2  HOH B 137      -0.347   7.181   8.237  1.00  0.00          EP  
+HETATM  825  O   HOH B 138       0.836  -4.802  -8.454  1.00  0.00           O  
+HETATM  826  H1  HOH B 138       0.145  -5.181  -8.998  1.00  0.00           H  
+HETATM  827  H2  HOH B 138       0.576  -5.011  -7.557  1.00  0.00           H  
+HETATM  828 LP1  HOH B 138       0.872  -4.110  -8.547  1.00  0.00          EP  
+HETATM  829 LP2  HOH B 138       1.456  -5.090  -8.606  1.00  0.00          EP  
+HETATM  830  O   HOH B 139      -1.713   6.757  -5.349  1.00  0.00           O  
+HETATM  831  H1  HOH B 139      -2.540   6.607  -5.807  1.00  0.00           H  
+HETATM  832  H2  HOH B 139      -1.964   7.205  -4.541  1.00  0.00           H  
+HETATM  833 LP1  HOH B 139      -1.287   7.159  -5.733  1.00  0.00          EP  
+HETATM  834 LP2  HOH B 139      -1.396   6.149  -5.207  1.00  0.00          EP  
+HETATM  835  O   HOH B 140       0.397  -5.290  -5.894  1.00  0.00           O  
+HETATM  836  H1  HOH B 140       1.181  -5.360  -5.349  1.00  0.00           H  
+HETATM  837  H2  HOH B 140      -0.055  -6.125  -5.773  1.00  0.00           H  
+HETATM  838 LP1  HOH B 140       0.571  -5.199  -6.566  1.00  0.00          EP  
+HETATM  839 LP2  HOH B 140      -0.005  -4.758  -5.683  1.00  0.00          EP  
+HETATM  840  O   HOH B 141     -12.240   8.818  -6.421  1.00  0.00           O  
+HETATM  841  H1  HOH B 141     -11.623   8.093  -6.511  1.00  0.00           H  
+HETATM  842  H2  HOH B 141     -13.051   8.407  -6.121  1.00  0.00           H  
+HETATM  843 LP1  HOH B 141     -12.338   9.138  -7.036  1.00  0.00          EP  
+HETATM  844 LP2  HOH B 141     -12.010   9.282  -5.950  1.00  0.00          EP  
+HETATM  845  O   HOH B 142       5.163   8.668   8.989  1.00  0.00           O  
+HETATM  846  H1  HOH B 142       4.562   9.275   9.421  1.00  0.00           H  
+HETATM  847  H2  HOH B 142       4.598   7.980   8.637  1.00  0.00           H  
+HETATM  848 LP1  HOH B 142       5.619   8.403   9.449  1.00  0.00          EP  
+HETATM  849 LP2  HOH B 142       5.511   8.989   8.474  1.00  0.00          EP  
+HETATM  850  O   HOH B 143      -6.487   8.454   4.809  1.00  0.00           O  
+HETATM  851  H1  HOH B 143      -5.752   9.067   4.819  1.00  0.00           H  
+HETATM  852  H2  HOH B 143      -6.080   7.591   4.878  1.00  0.00           H  
+HETATM  853 LP1  HOH B 143      -6.847   8.511   4.212  1.00  0.00          EP  
+HETATM  854 LP2  HOH B 143      -6.914   8.570   5.351  1.00  0.00          EP  
+HETATM  855  O   HOH B 144      -6.878   8.306  -5.098  1.00  0.00           O  
+HETATM  856  H1  HOH B 144      -6.142   8.215  -4.492  1.00  0.00           H  
+HETATM  857  H2  HOH B 144      -7.584   8.671  -4.565  1.00  0.00           H  
+HETATM  858 LP1  HOH B 144      -7.061   7.682  -5.358  1.00  0.00          EP  
+HETATM  859 LP2  HOH B 144      -6.714   8.739  -5.622  1.00  0.00          EP  
+HETATM  860  O   HOH B 145     -10.171   6.668  -5.685  1.00  0.00           O  
+HETATM  861  H1  HOH B 145     -10.504   6.795  -4.797  1.00  0.00           H  
+HETATM  862  H2  HOH B 145      -9.353   6.183  -5.568  1.00  0.00           H  
+HETATM  863 LP1  HOH B 145     -10.051   7.284  -5.995  1.00  0.00          EP  
+HETATM  864 LP2  HOH B 145     -10.624   6.298  -6.069  1.00  0.00          EP  
+HETATM  865  O   HOH B 146      -5.011   5.785  -8.573  1.00  0.00           O  
+HETATM  866  H1  HOH B 146      -5.655   6.342  -9.011  1.00  0.00           H  
+HETATM  867  H2  HOH B 146      -5.118   4.927  -8.983  1.00  0.00           H  
+HETATM  868 LP1  HOH B 146      -5.142   5.749  -7.886  1.00  0.00          EP  
+HETATM  869 LP2  HOH B 146      -4.363   6.029  -8.675  1.00  0.00          EP  
+HETATM  870  O   HOH B 147       3.703   6.800   7.766  1.00  0.00           O  
+HETATM  871  H1  HOH B 147       3.407   6.025   8.244  1.00  0.00           H  
+HETATM  872  H2  HOH B 147       2.899   7.193   7.426  1.00  0.00           H  
+HETATM  873 LP1  HOH B 147       4.131   6.619   7.242  1.00  0.00          EP  
+HETATM  874 LP2  HOH B 147       4.033   7.244   8.195  1.00  0.00          EP  
+HETATM  875  O   HOH B 148      -3.568   9.537  -7.635  1.00  0.00           O  
+HETATM  876  H1  HOH B 148      -3.319  10.193  -8.286  1.00  0.00           H  
+HETATM  877  H2  HOH B 148      -3.086   9.787  -6.846  1.00  0.00           H  
+HETATM  878 LP1  HOH B 148      -3.383   8.896  -7.845  1.00  0.00          EP  
+HETATM  879 LP2  HOH B 148      -4.258   9.554  -7.519  1.00  0.00          EP  
+HETATM  880  O   HOH B 149      -2.106   9.348   4.666  1.00  0.00           O  
+HETATM  881  H1  HOH B 149      -1.895   9.104   5.567  1.00  0.00           H  
+HETATM  882  H2  HOH B 149      -1.989   8.541   4.165  1.00  0.00           H  
+HETATM  883 LP1  HOH B 149      -1.671   9.847   4.437  1.00  0.00          EP  
+HETATM  884 LP2  HOH B 149      -2.766   9.575   4.619  1.00  0.00          EP  
+HETATM  885  O   HOH B 150      -8.037   7.781   0.152  1.00  0.00           O  
+HETATM  886  H1  HOH B 150      -8.379   8.205   0.938  1.00  0.00           H  
+HETATM  887  H2  HOH B 150      -7.276   7.287   0.457  1.00  0.00           H  
+HETATM  888 LP1  HOH B 150      -7.847   8.258  -0.324  1.00  0.00          EP  
+HETATM  889 LP2  HOH B 150      -8.515   7.351  -0.126  1.00  0.00          EP  
+HETATM  890  O   HOH B 151      -8.975   2.588  -7.973  1.00  0.00           O  
+HETATM  891  H1  HOH B 151      -8.915   3.098  -8.782  1.00  0.00           H  
+HETATM  892  H2  HOH B 151      -8.195   2.834  -7.476  1.00  0.00           H  
+HETATM  893 LP1  HOH B 151      -8.974   1.902  -8.113  1.00  0.00          EP  
+HETATM  894 LP2  HOH B 151      -9.556   2.753  -7.620  1.00  0.00          EP  
+HETATM  895  O   HOH B 152      -7.616   4.960  -2.757  1.00  0.00           O  
+HETATM  896  H1  HOH B 152      -7.662   5.269  -3.662  1.00  0.00           H  
+HETATM  897  H2  HOH B 152      -7.706   4.009  -2.823  1.00  0.00           H  
+HETATM  898 LP1  HOH B 152      -8.136   5.232  -2.376  1.00  0.00          EP  
+HETATM  899 LP2  HOH B 152      -7.001   5.131  -2.469  1.00  0.00          EP  
+HETATM  900  O   HOH B 153     -11.741   5.115  -7.142  1.00  0.00           O  
+HETATM  901  H1  HOH B 153     -11.218   5.751  -6.654  1.00  0.00           H  
+HETATM  902  H2  HOH B 153     -11.535   5.289  -8.061  1.00  0.00           H  
+HETATM  903 LP1  HOH B 153     -12.424   5.209  -7.020  1.00  0.00          EP  
+HETATM  904 LP2  HOH B 153     -11.561   4.461  -6.969  1.00  0.00          EP  
+HETATM  905  O   HOH B 154      -0.612  -8.661  -3.092  1.00  0.00           O  
+HETATM  906  H1  HOH B 154       0.070  -9.309  -3.269  1.00  0.00           H  
+HETATM  907  H2  HOH B 154      -0.254  -8.121  -2.388  1.00  0.00           H  
+HETATM  908 LP1  HOH B 154      -1.204  -8.974  -2.888  1.00  0.00          EP  
+HETATM  909 LP2  HOH B 154      -0.738  -8.273  -3.661  1.00  0.00          EP  
+HETATM  910  O   HOH B 155      -0.337   8.550  -9.264  1.00  0.00           O  
+HETATM  911  H1  HOH B 155      -0.869   7.814  -8.961  1.00  0.00           H  
+HETATM  912  H2  HOH B 155      -0.764   8.837 -10.072  1.00  0.00           H  
+HETATM  913 LP1  HOH B 155       0.320   8.344  -9.391  1.00  0.00          EP  
+HETATM  914 LP2  HOH B 155      -0.334   9.064  -8.790  1.00  0.00          EP  
+HETATM  915  O   HOH B 156     -11.159   2.661  -6.495  1.00  0.00           O  
+HETATM  916  H1  HOH B 156     -11.481   3.555  -6.604  1.00  0.00           H  
+HETATM  917  H2  HOH B 156     -10.371   2.622  -7.037  1.00  0.00           H  
+HETATM  918 LP1  HOH B 156     -11.635   2.198  -6.717  1.00  0.00          EP  
+HETATM  919 LP2  HOH B 156     -11.005   2.533  -5.824  1.00  0.00          EP  
+HETATM  920  O   HOH B 157      -4.207   2.053   6.807  1.00  0.00           O  
+HETATM  921  H1  HOH B 157      -4.052   2.641   7.546  1.00  0.00           H  
+HETATM  922  H2  HOH B 157      -3.483   1.427   6.843  1.00  0.00           H  
+HETATM  923 LP1  HOH B 157      -4.198   2.406   6.203  1.00  0.00          EP  
+HETATM  924 LP2  HOH B 157      -4.821   1.724   6.877  1.00  0.00          EP  
+HETATM  925  O   HOH B 158      -7.217   9.429  -1.735  1.00  0.00           O  
+HETATM  926  H1  HOH B 158      -7.529   8.915  -0.990  1.00  0.00           H  
+HETATM  927  H2  HOH B 158      -7.953   9.434  -2.347  1.00  0.00           H  
+HETATM  928 LP1  HOH B 158      -6.656   9.128  -2.026  1.00  0.00          EP  
+HETATM  929 LP2  HOH B 158      -7.057  10.080  -1.537  1.00  0.00          EP  
+HETATM  930  O   HOH B 159      -7.830   9.088   2.567  1.00  0.00           O  
+HETATM  931  H1  HOH B 159      -7.063   9.563   2.247  1.00  0.00           H  
+HETATM  932  H2  HOH B 159      -7.539   8.687   3.386  1.00  0.00           H  
+HETATM  933 LP1  HOH B 159      -8.028   8.598   2.108  1.00  0.00          EP  
+HETATM  934 LP2  HOH B 159      -8.362   9.528   2.683  1.00  0.00          EP  
+HETATM  935  O   HOH B 160       5.162  -8.995  -9.997  1.00  0.00           O  
+HETATM  936  H1  HOH B 160       5.599  -9.179 -10.829  1.00  0.00           H  
+HETATM  937  H2  HOH B 160       4.709  -9.809  -9.779  1.00  0.00           H  
+HETATM  938 LP1  HOH B 160       4.706  -8.469 -10.069  1.00  0.00          EP  
+HETATM  939 LP2  HOH B 160       5.630  -8.832  -9.503  1.00  0.00          EP  
+HETATM  940  O   HOH B 161     -10.717   3.238   3.091  1.00  0.00           O  
+HETATM  941  H1  HOH B 161     -11.628   3.033   3.300  1.00  0.00           H  
+HETATM  942  H2  HOH B 161     -10.739   4.147   2.790  1.00  0.00           H  
+HETATM  943 LP1  HOH B 161     -10.477   2.816   2.587  1.00  0.00          EP  
+HETATM  944 LP2  HOH B 161     -10.312   3.176   3.659  1.00  0.00          EP  
+HETATM  945  O   HOH B 162      -1.237  -7.712   3.119  1.00  0.00           O  
+HETATM  946  H1  HOH B 162      -0.923  -7.838   4.014  1.00  0.00           H  
+HETATM  947  H2  HOH B 162      -1.098  -6.781   2.944  1.00  0.00           H  
+HETATM  948 LP1  HOH B 162      -1.917  -7.874   3.070  1.00  0.00          EP  
+HETATM  949 LP2  HOH B 162      -0.871  -8.105   2.670  1.00  0.00          EP  
+HETATM  950  O   HOH B 163      -7.708   4.961   4.893  1.00  0.00           O  
+HETATM  951  H1  HOH B 163      -8.265   5.519   5.435  1.00  0.00           H  
+HETATM  952  H2  HOH B 163      -6.815   5.227   5.113  1.00  0.00           H  
+HETATM  953 LP1  HOH B 163      -7.837   5.067   4.213  1.00  0.00          EP  
+HETATM  954 LP2  HOH B 163      -7.810   4.286   5.047  1.00  0.00          EP  
+HETATM  955  O   HOH B 164      -9.123   9.216  -3.696  1.00  0.00           O  
+HETATM  956  H1  HOH B 164      -9.681   8.487  -3.426  1.00  0.00           H  
+HETATM  957  H2  HOH B 164      -9.723   9.839  -4.106  1.00  0.00           H  
+HETATM  958 LP1  HOH B 164      -8.639   9.001  -4.153  1.00  0.00          EP  
+HETATM  959 LP2  HOH B 164      -8.808   9.505  -3.141  1.00  0.00          EP  
+HETATM  960  O   HOH B 165       2.030  10.326   7.335  1.00  0.00           O  
+HETATM  961  H1  HOH B 165       2.704  10.344   6.655  1.00  0.00           H  
+HETATM  962  H2  HOH B 165       1.671   9.440   7.293  1.00  0.00           H  
+HETATM  963 LP1  HOH B 165       1.533  10.801   7.202  1.00  0.00          EP  
+HETATM  964 LP2  HOH B 165       2.310  10.451   7.964  1.00  0.00          EP  
+HETATM  965  O   HOH B 166      -5.208   8.159  -2.965  1.00  0.00           O  
+HETATM  966  H1  HOH B 166      -5.726   8.738  -2.405  1.00  0.00           H  
+HETATM  967  H2  HOH B 166      -5.199   7.321  -2.502  1.00  0.00           H  
+HETATM  968 LP1  HOH B 166      -4.558   8.406  -3.043  1.00  0.00          EP  
+HETATM  969 LP2  HOH B 166      -5.508   8.090  -3.594  1.00  0.00          EP  
+HETATM  970  O   HOH B 167      -2.151   4.340  -8.209  1.00  0.00           O  
+HETATM  971  H1  HOH B 167      -2.279   5.260  -8.441  1.00  0.00           H  
+HETATM  972  H2  HOH B 167      -1.418   4.348  -7.594  1.00  0.00           H  
+HETATM  973 LP1  HOH B 167      -1.994   3.962  -8.777  1.00  0.00          EP  
+HETATM  974 LP2  HOH B 167      -2.726   4.079  -7.906  1.00  0.00          EP  
+HETATM  975  O   HOH B 168       0.023 -11.181  -8.274  1.00  0.00           O  
+HETATM  976  H1  HOH B 168      -0.869 -10.849  -8.384  1.00  0.00           H  
+HETATM  977  H2  HOH B 168       0.409 -11.124  -9.148  1.00  0.00           H  
+HETATM  978 LP1  HOH B 168       0.014 -11.844  -8.050  1.00  0.00          EP  
+HETATM  979 LP2  HOH B 168       0.379 -10.785  -7.820  1.00  0.00          EP  
+HETATM  980  O   HOH B 169      -8.826 -10.564  -7.170  1.00  0.00           O  
+HETATM  981  H1  HOH B 169      -7.985 -10.976  -6.973  1.00  0.00           H  
+HETATM  982  H2  HOH B 169      -9.383 -10.787  -6.424  1.00  0.00           H  
+HETATM  983 LP1  HOH B 169      -9.094 -10.819  -7.764  1.00  0.00          EP  
+HETATM  984 LP2  HOH B 169      -8.754  -9.870  -7.226  1.00  0.00          EP  
+HETATM  985  O   HOH B 170      -2.608   8.581  -3.583  1.00  0.00           O  
+HETATM  986  H1  HOH B 170      -3.553   8.497  -3.453  1.00  0.00           H  
+HETATM  987  H2  HOH B 170      -2.264   8.790  -2.714  1.00  0.00           H  
+HETATM  988 LP1  HOH B 170      -2.466   9.096  -4.036  1.00  0.00          EP  
+HETATM  989 LP2  HOH B 170      -2.337   7.981  -3.819  1.00  0.00          EP  
+HETATM  990  O   HOH B 171      -4.376   7.246   2.719  1.00  0.00           O  
+HETATM  991  H1  HOH B 171      -3.425   7.138   2.684  1.00  0.00           H  
+HETATM  992  H2  HOH B 171      -4.517   8.179   2.559  1.00  0.00           H  
+HETATM  993 LP1  HOH B 171      -4.623   7.062   3.347  1.00  0.00          EP  
+HETATM  994 LP2  HOH B 171      -4.687   6.860   2.224  1.00  0.00          EP  
+HETATM  995  O   HOH B 172      -0.140  -9.078   1.158  1.00  0.00           O  
+HETATM  996  H1  HOH B 172       0.735  -9.379   1.403  1.00  0.00           H  
+HETATM  997  H2  HOH B 172      -0.462  -8.618   1.933  1.00  0.00           H  
+HETATM  998 LP1  HOH B 172      -0.554  -9.621   1.002  1.00  0.00          EP  
+HETATM  999 LP2  HOH B 172      -0.107  -8.645   0.609  1.00  0.00          EP  
+HETATM 1000  O   HOH B 173       2.248  10.174   0.842  1.00  0.00           O  
+HETATM 1001  H1  HOH B 173       1.626   9.782   1.455  1.00  0.00           H  
+HETATM 1002  H2  HOH B 173       3.108   9.942   1.193  1.00  0.00           H  
+HETATM 1003 LP1  HOH B 173       2.169  10.869   0.820  1.00  0.00          EP  
+HETATM 1004 LP2  HOH B 173       2.163   9.909   0.200  1.00  0.00          EP  
+HETATM 1005  O   HOH B 174      -4.916 -12.143   6.929  1.00  0.00           O  
+HETATM 1006  H1  HOH B 174      -4.367 -12.621   7.551  1.00  0.00           H  
+HETATM 1007  H2  HOH B 174      -5.785 -12.139   7.331  1.00  0.00           H  
+HETATM 1008 LP1  HOH B 174      -4.931 -12.469   6.310  1.00  0.00          EP  
+HETATM 1009 LP2  HOH B 174      -4.681 -11.489   6.843  1.00  0.00          EP  
+HETATM 1010  O   HOH B 175       4.740   0.692 -10.381  1.00  0.00           O  
+HETATM 1011  H1  HOH B 175       4.489   1.594 -10.183  1.00  0.00           H  
+HETATM 1012  H2  HOH B 175       4.009   0.163 -10.061  1.00  0.00           H  
+HETATM 1013 LP1  HOH B 175       5.333   0.521 -10.049  1.00  0.00          EP  
+HETATM 1014 LP2  HOH B 175       4.825   0.604 -11.070  1.00  0.00          EP  
+HETATM 1015  O   HOH B 176      -2.241   1.963  10.514  1.00  0.00           O  
+HETATM 1016  H1  HOH B 176      -1.483   2.440  10.854  1.00  0.00           H  
+HETATM 1017  H2  HOH B 176      -2.670   2.583   9.925  1.00  0.00           H  
+HETATM 1018 LP1  HOH B 176      -2.671   1.778  11.035  1.00  0.00          EP  
+HETATM 1019 LP2  HOH B 176      -2.037   1.391  10.166  1.00  0.00          EP  
+HETATM 1020  O   HOH B 177       6.623   2.401  -4.225  1.00  0.00           O  
+HETATM 1021  H1  HOH B 177       7.111   3.219  -4.320  1.00  0.00           H  
+HETATM 1022  H2  HOH B 177       6.804   2.116  -3.329  1.00  0.00           H  
+HETATM 1023 LP1  HOH B 177       6.847   1.924  -4.686  1.00  0.00          EP  
+HETATM 1024 LP2  HOH B 177       5.938   2.509  -4.317  1.00  0.00          EP  
+HETATM 1025  O   HOH B 178      -5.090   5.904   4.963  1.00  0.00           O  
+HETATM 1026  H1  HOH B 178      -4.835   6.362   4.162  1.00  0.00           H  
+HETATM 1027  H2  HOH B 178      -4.680   5.043   4.888  1.00  0.00           H  
+HETATM 1028 LP1  HOH B 178      -5.786   5.844   5.003  1.00  0.00          EP  
+HETATM 1029 LP2  HOH B 178      -4.853   6.243   5.528  1.00  0.00          EP  
+HETATM 1030  O   HOH B 179      -4.980  -7.123  -9.990  1.00  0.00           O  
+HETATM 1031  H1  HOH B 179      -4.693  -6.554  -9.276  1.00  0.00           H  
+HETATM 1032  H2  HOH B 179      -5.495  -7.807  -9.561  1.00  0.00           H  
+HETATM 1033 LP1  HOH B 179      -4.430  -7.399 -10.323  1.00  0.00          EP  
+HETATM 1034 LP2  HOH B 179      -5.374  -6.767 -10.447  1.00  0.00          EP  
+HETATM 1035  O   HOH B 180       7.081   1.423  -1.754  1.00  0.00           O  
+HETATM 1036  H1  HOH B 180       6.178   1.346  -1.447  1.00  0.00           H  
+HETATM 1037  H2  HOH B 180       7.538   1.873  -1.044  1.00  0.00           H  
+HETATM 1038 LP1  HOH B 180       7.111   1.797  -2.345  1.00  0.00          EP  
+HETATM 1039 LP2  HOH B 180       7.359   0.790  -1.865  1.00  0.00          EP  
+HETATM 1040  O   HOH B 181     -10.302   5.623   1.778  1.00  0.00           O  
+HETATM 1041  H1  HOH B 181     -10.446   6.534   2.035  1.00  0.00           H  
+HETATM 1042  H2  HOH B 181     -10.593   5.582   0.867  1.00  0.00           H  
+HETATM 1043 LP1  HOH B 181     -10.680   5.191   2.178  1.00  0.00          EP  
+HETATM 1044 LP2  HOH B 181      -9.624   5.456   1.829  1.00  0.00          EP  
+HETATM 1045  O   HOH B 182       0.447   9.150   2.581  1.00  0.00           O  
+HETATM 1046  H1  HOH B 182      -0.005   9.844   3.061  1.00  0.00           H  
+HETATM 1047  H2  HOH B 182       0.825   8.594   3.263  1.00  0.00           H  
+HETATM 1048 LP1  HOH B 182       0.949   9.418   2.174  1.00  0.00          EP  
+HETATM 1049 LP2  HOH B 182      -0.004   8.787   2.188  1.00  0.00          EP  
+HETATM 1050  O   HOH B 183       0.669   8.201  -4.982  1.00  0.00           O  
+HETATM 1051  H1  HOH B 183       1.208   8.485  -5.720  1.00  0.00           H  
+HETATM 1052  H2  HOH B 183      -0.134   7.871  -5.385  1.00  0.00           H  
+HETATM 1053 LP1  HOH B 183       0.529   8.739  -4.556  1.00  0.00          EP  
+HETATM 1054 LP2  HOH B 183       0.991   7.695  -4.621  1.00  0.00          EP  
+HETATM 1055  O   HOH B 184      -7.852  -6.374  -8.528  1.00  0.00           O  
+HETATM 1056  H1  HOH B 184      -7.194  -6.321  -9.222  1.00  0.00           H  
+HETATM 1057  H2  HOH B 184      -7.496  -5.839  -7.819  1.00  0.00           H  
+HETATM 1058 LP1  HOH B 184      -7.937  -7.037  -8.319  1.00  0.00          EP  
+HETATM 1059 LP2  HOH B 184      -8.465  -6.118  -8.748  1.00  0.00          EP  
+HETATM 1060  O   HOH B 185       6.924  11.239  -7.793  1.00  0.00           O  
+HETATM 1061  H1  HOH B 185       6.137  11.592  -7.379  1.00  0.00           H  
+HETATM 1062  H2  HOH B 185       7.495  11.999  -7.910  1.00  0.00           H  
+HETATM 1063 LP1  HOH B 185       6.769  10.949  -8.411  1.00  0.00          EP  
+HETATM 1064 LP2  HOH B 185       7.228  10.762  -7.381  1.00  0.00          EP  
+HETATM 1065  O   HOH B 186     -11.299  -8.726  -4.820  1.00  0.00           O  
+HETATM 1066  H1  HOH B 186     -10.925  -9.606  -4.869  1.00  0.00           H  
+HETATM 1067  H2  HOH B 186     -12.211  -8.867  -4.567  1.00  0.00           H  
+HETATM 1068 LP1  HOH B 186     -11.261  -8.406  -5.441  1.00  0.00          EP  
+HETATM 1069 LP2  HOH B 186     -10.966  -8.342  -4.339  1.00  0.00          EP  
+HETATM 1070  O   HOH B 187       3.464  10.626   9.525  1.00  0.00           O  
+HETATM 1071  H1  HOH B 187       2.762  10.510   8.886  1.00  0.00           H  
+HETATM 1072  H2  HOH B 187       3.924  11.414   9.236  1.00  0.00           H  
+HETATM 1073 LP1  HOH B 187       3.895  10.074   9.524  1.00  0.00          EP  
+HETATM 1074 LP2  HOH B 187       3.202  10.716  10.168  1.00  0.00          EP  
+HETATM 1075  O   HOH B 188      -7.122   3.499   8.978  1.00  0.00           O  
+HETATM 1076  H1  HOH B 188      -7.179   2.944   9.756  1.00  0.00           H  
+HETATM 1077  H2  HOH B 188      -6.183   3.633   8.847  1.00  0.00           H  
+HETATM 1078 LP1  HOH B 188      -7.446   4.110   9.086  1.00  0.00          EP  
+HETATM 1079 LP2  HOH B 188      -7.406   3.179   8.424  1.00  0.00          EP  
+HETATM 1080  O   HOH B 189       0.025   3.432  10.460  1.00  0.00           O  
+HETATM 1081  H1  HOH B 189       0.707   2.828  10.165  1.00  0.00           H  
+HETATM 1082  H2  HOH B 189      -0.340   3.795   9.653  1.00  0.00           H  
+HETATM 1083 LP1  HOH B 189       0.299   3.939  10.857  1.00  0.00          EP  
+HETATM 1084 LP2  HOH B 189      -0.467   3.091  10.822  1.00  0.00          EP  
+HETATM 1085  O   HOH B 190       1.055   5.976  10.642  1.00  0.00           O  
+HETATM 1086  H1  HOH B 190       0.664   5.185  11.013  1.00  0.00           H  
+HETATM 1087  H2  HOH B 190       1.856   5.671  10.216  1.00  0.00           H  
+HETATM 1088 LP1  HOH B 190       1.204   6.439  11.146  1.00  0.00          EP  
+HETATM 1089 LP2  HOH B 190       0.624   6.270  10.176  1.00  0.00          EP  
+HETATM 1090  O   HOH B 191      -6.560   7.214 -10.141  1.00  0.00           O  
+HETATM 1091  H1  HOH B 191      -7.493   7.050 -10.281  1.00  0.00           H  
+HETATM 1092  H2  HOH B 191      -6.500   8.160 -10.011  1.00  0.00           H  
+HETATM 1093 LP1  HOH B 191      -6.187   7.017 -10.699  1.00  0.00          EP  
+HETATM 1094 LP2  HOH B 191      -6.332   6.872  -9.574  1.00  0.00          EP  
+HETATM 1095  O   HOH B 192      -1.663   7.140   3.211  1.00  0.00           O  
+HETATM 1096  H1  HOH B 192      -1.263   6.370   3.614  1.00  0.00           H  
+HETATM 1097  H2  HOH B 192      -1.029   7.423   2.552  1.00  0.00           H  
+HETATM 1098 LP1  HOH B 192      -1.767   7.643   3.687  1.00  0.00          EP  
+HETATM 1099 LP2  HOH B 192      -2.273   6.973   2.911  1.00  0.00          EP  
+HETATM 1100  O   HOH B 193      -3.460  -7.613   9.452  1.00  0.00           O  
+HETATM 1101  H1  HOH B 193      -3.339  -6.708   9.164  1.00  0.00           H  
+HETATM 1102  H2  HOH B 193      -2.675  -7.809   9.964  1.00  0.00           H  
+HETATM 1103 LP1  HOH B 193      -3.510  -8.043   8.902  1.00  0.00          EP  
+HETATM 1104 LP2  HOH B 193      -4.034  -7.672   9.847  1.00  0.00          EP  
+HETATM 1105  O   HOH B 194      -6.084   9.972  -7.049  1.00  0.00           O  
+HETATM 1106  H1  HOH B 194      -5.175   9.730  -7.226  1.00  0.00           H  
+HETATM 1107  H2  HOH B 194      -6.366   9.362  -6.368  1.00  0.00           H  
+HETATM 1108 LP1  HOH B 194      -6.476   9.899  -7.624  1.00  0.00          EP  
+HETATM 1109 LP2  HOH B 194      -6.124  10.633  -6.821  1.00  0.00          EP  
+HETATM 1110  O   HOH B 195      -9.557   9.507  -9.320  1.00  0.00           O  
+HETATM 1111  H1  HOH B 195      -9.528   9.277  -8.391  1.00  0.00           H  
+HETATM 1112  H2  HOH B 195     -10.283  10.126  -9.392  1.00  0.00           H  
+HETATM 1113 LP1  HOH B 195      -9.676   8.939  -9.711  1.00  0.00          EP  
+HETATM 1114 LP2  HOH B 195      -8.956   9.806  -9.520  1.00  0.00          EP  
+HETATM 1115  O   HOH B 196      -8.846   7.738  10.734  1.00  0.00           O  
+HETATM 1116  H1  HOH B 196      -8.771   6.961  10.180  1.00  0.00           H  
+HETATM 1117  H2  HOH B 196      -8.087   8.273  10.500  1.00  0.00           H  
+HETATM 1118 LP1  HOH B 196      -8.824   7.562  11.411  1.00  0.00          EP  
+HETATM 1119 LP2  HOH B 196      -9.441   8.081  10.601  1.00  0.00          EP  
+HETATM 1120  O   HOH B 197       0.690  -9.628  10.046  1.00  0.00           O  
+HETATM 1121  H1  HOH B 197       1.080 -10.224  10.684  1.00  0.00           H  
+HETATM 1122  H2  HOH B 197       1.399  -9.029   9.812  1.00  0.00           H  
+HETATM 1123 LP1  HOH B 197       0.154  -9.278  10.330  1.00  0.00          EP  
+HETATM 1124 LP2  HOH B 197       0.467  -9.979   9.483  1.00  0.00          EP  
+HETATM 1125  O   HOH B 198      -4.180   6.799   7.330  1.00  0.00           O  
+HETATM 1126  H1  HOH B 198      -4.596   6.569   6.500  1.00  0.00           H  
+HETATM 1127  H2  HOH B 198      -4.047   5.961   7.773  1.00  0.00           H  
+HETATM 1128 LP1  HOH B 198      -4.596   7.216   7.708  1.00  0.00          EP  
+HETATM 1129 LP2  HOH B 198      -3.568   7.120   7.219  1.00  0.00          EP  
+HETATM 1130  O   HOH B 199       6.458   5.713   8.080  1.00  0.00           O  
+HETATM 1131  H1  HOH B 199       7.076   5.538   7.371  1.00  0.00           H  
+HETATM 1132  H2  HOH B 199       5.704   6.114   7.647  1.00  0.00           H  
+HETATM 1133 LP1  HOH B 199       6.737   6.153   8.548  1.00  0.00          EP  
+HETATM 1134 LP2  HOH B 199       6.273   5.119   8.399  1.00  0.00          EP  
+HETATM 1135  O   HOH B 200       0.855  -9.564   7.067  1.00  0.00           O  
+HETATM 1136  H1  HOH B 200       0.389 -10.067   7.735  1.00  0.00           H  
+HETATM 1137  H2  HOH B 200       1.488  -9.040   7.558  1.00  0.00           H  
+HETATM 1138 LP1  HOH B 200       0.412  -9.151   6.715  1.00  0.00          EP  
+HETATM 1139 LP2  HOH B 200       1.182  -9.991   6.619  1.00  0.00          EP  
+HETATM 1140  O   HOH B 201      -3.622  10.068   8.553  1.00  0.00           O  
+HETATM 1141  H1  HOH B 201      -2.942   9.678   8.002  1.00  0.00           H  
+HETATM 1142  H2  HOH B 201      -3.144  10.451   9.288  1.00  0.00           H  
+HETATM 1143 LP1  HOH B 201      -4.070   9.578   8.776  1.00  0.00          EP  
+HETATM 1144 LP2  HOH B 201      -3.972  10.561   8.201  1.00  0.00          EP  
+HETATM 1145  O   HOH B 202       4.214  -3.703  -8.962  1.00  0.00           O  
+HETATM 1146  H1  HOH B 202       5.170  -3.662  -8.968  1.00  0.00           H  
+HETATM 1147  H2  HOH B 202       3.943  -3.070  -9.628  1.00  0.00           H  
+HETATM 1148 LP1  HOH B 202       3.962  -3.524  -8.334  1.00  0.00          EP  
+HETATM 1149 LP2  HOH B 202       3.992  -4.346  -9.128  1.00  0.00          EP  
+HETATM 1150  O   HOH B 203       2.662   7.867  -6.795  1.00  0.00           O  
+HETATM 1151  H1  HOH B 203       2.663   8.176  -7.700  1.00  0.00           H  
+HETATM 1152  H2  HOH B 203       2.569   6.916  -6.866  1.00  0.00           H  
+HETATM 1153 LP1  HOH B 203       2.124   8.141  -6.440  1.00  0.00          EP  
+HETATM 1154 LP2  HOH B 203       3.262   8.034  -6.475  1.00  0.00          EP  
+HETATM 1155  O   HOH B 204      -3.171  -8.754 -11.188  1.00  0.00           O  
+HETATM 1156  H1  HOH B 204      -2.481  -8.407 -11.754  1.00  0.00           H  
+HETATM 1157  H2  HOH B 204      -3.665  -7.982 -10.911  1.00  0.00           H  
+HETATM 1158 LP1  HOH B 204      -2.895  -9.082 -10.634  1.00  0.00          EP  
+HETATM 1159 LP2  HOH B 204      -3.582  -9.197 -11.541  1.00  0.00          EP  
+HETATM 1160  O   HOH B 205      -7.161 -12.216   8.340  1.00  0.00           O  
+HETATM 1161  H1  HOH B 205      -7.184 -11.482   8.954  1.00  0.00           H  
+HETATM 1162  H2  HOH B 205      -7.994 -12.163   7.871  1.00  0.00           H  
+HETATM 1163 LP1  HOH B 205      -7.109 -12.824   8.683  1.00  0.00          EP  
+HETATM 1164 LP2  HOH B 205      -6.624 -12.152   7.896  1.00  0.00          EP  
+HETATM 1165  O   HOH B 206       5.708  -5.236   2.462  1.00  0.00           O  
+HETATM 1166  H1  HOH B 206       5.734  -4.520   1.827  1.00  0.00           H  
+HETATM 1167  H2  HOH B 206       4.931  -5.058   2.992  1.00  0.00           H  
+HETATM 1168 LP1  HOH B 206       6.284  -5.236   2.859  1.00  0.00          EP  
+HETATM 1169 LP2  HOH B 206       5.649  -5.853   2.136  1.00  0.00          EP  
+HETATM 1170  O   HOH B 207      10.572  -2.513   1.849  1.00  0.00           O  
+HETATM 1171  H1  HOH B 207      10.450  -1.647   1.459  1.00  0.00           H  
+HETATM 1172  H2  HOH B 207      10.578  -3.113   1.103  1.00  0.00           H  
+HETATM 1173 LP1  HOH B 207      10.045  -2.665   2.284  1.00  0.00          EP  
+HETATM 1174 LP2  HOH B 207      11.179  -2.544   2.196  1.00  0.00          EP  
+HETATM 1175  O   HOH B 208      10.753  -4.084  -0.334  1.00  0.00           O  
+HETATM 1176  H1  HOH B 208      10.255  -3.845  -1.116  1.00  0.00           H  
+HETATM 1177  H2  HOH B 208      11.656  -4.164  -0.641  1.00  0.00           H  
+HETATM 1178 LP1  HOH B 208      10.526  -4.692  -0.072  1.00  0.00          EP  
+HETATM 1179 LP2  HOH B 208      10.701  -3.586   0.155  1.00  0.00          EP  
+HETATM 1180  O   HOH B 209      -9.521  -7.325   4.640  1.00  0.00           O  
+HETATM 1181  H1  HOH B 209      -9.265  -6.800   5.398  1.00  0.00           H  
+HETATM 1182  H2  HOH B 209     -10.461  -7.467   4.752  1.00  0.00           H  
+HETATM 1183 LP1  HOH B 209      -9.177  -7.935   4.634  1.00  0.00          EP  
+HETATM 1184 LP2  HOH B 209      -9.392  -6.980   4.044  1.00  0.00          EP  
+HETATM 1185  O   HOH B 210       6.954  -0.397  -9.293  1.00  0.00           O  
+HETATM 1186  H1  HOH B 210       6.359   0.081  -9.870  1.00  0.00           H  
+HETATM 1187  H2  HOH B 210       6.387  -0.770  -8.619  1.00  0.00           H  
+HETATM 1188 LP1  HOH B 210       7.424   0.037  -9.009  1.00  0.00          EP  
+HETATM 1189 LP2  HOH B 210       7.287  -0.903  -9.644  1.00  0.00          EP  
+HETATM 1190  O   HOH B 211       5.354  -7.177   0.571  1.00  0.00           O  
+HETATM 1191  H1  HOH B 211       5.853  -6.783  -0.144  1.00  0.00           H  
+HETATM 1192  H2  HOH B 211       5.538  -6.621   1.328  1.00  0.00           H  
+HETATM 1193 LP1  HOH B 211       5.567  -7.834   0.688  1.00  0.00          EP  
+HETATM 1194 LP2  HOH B 211       4.669  -7.177   0.425  1.00  0.00          EP  
+HETATM 1195  O   HOH B 212       2.969  -6.084  -9.221  1.00  0.00           O  
+HETATM 1196  H1  HOH B 212       2.170  -5.631  -8.952  1.00  0.00           H  
+HETATM 1197  H2  HOH B 212       3.664  -5.437  -9.102  1.00  0.00           H  
+HETATM 1198 LP1  HOH B 212       2.927  -6.282  -9.892  1.00  0.00          EP  
+HETATM 1199 LP2  HOH B 212       3.082  -6.646  -8.819  1.00  0.00          EP  
+HETATM 1200  O   HOH B 213     -10.621   8.214   2.058  1.00  0.00           O  
+HETATM 1201  H1  HOH B 213     -11.409   8.494   2.521  1.00  0.00           H  
+HETATM 1202  H2  HOH B 213      -9.916   8.732   2.446  1.00  0.00           H  
+HETATM 1203 LP1  HOH B 213     -10.676   8.346   1.372  1.00  0.00          EP  
+HETATM 1204 LP2  HOH B 213     -10.507   7.530   2.155  1.00  0.00          EP  
+HETATM 1205  O   HOH B 214       1.637  -0.976   7.001  1.00  0.00           O  
+HETATM 1206  H1  HOH B 214       1.483  -0.228   7.578  1.00  0.00           H  
+HETATM 1207  H2  HOH B 214       2.560  -0.906   6.757  1.00  0.00           H  
+HETATM 1208 LP1  HOH B 214       1.228  -0.940   6.434  1.00  0.00          EP  
+HETATM 1209 LP2  HOH B 214       1.515  -1.578   7.338  1.00  0.00          EP  
+HETATM 1210  O   HOH B 215       5.531  10.882  -2.367  1.00  0.00           O  
+HETATM 1211  H1  HOH B 215       6.076  11.647  -2.185  1.00  0.00           H  
+HETATM 1212  H2  HOH B 215       5.928  10.484  -3.142  1.00  0.00           H  
+HETATM 1213 LP1  HOH B 215       4.871  11.075  -2.499  1.00  0.00          EP  
+HETATM 1214 LP2  HOH B 215       5.541  10.437  -1.827  1.00  0.00          EP  
+HETATM 1215  O   HOH B 216       2.797  -3.183  -6.749  1.00  0.00           O  
+HETATM 1216  H1  HOH B 216       3.387  -3.393  -7.473  1.00  0.00           H  
+HETATM 1217  H2  HOH B 216       1.979  -3.629  -6.969  1.00  0.00           H  
+HETATM 1218 LP1  HOH B 216       2.698  -2.492  -6.703  1.00  0.00          EP  
+HETATM 1219 LP2  HOH B 216       3.054  -3.423  -6.144  1.00  0.00          EP  
+HETATM 1220  O   HOH B 217      -4.887  -9.268   7.088  1.00  0.00           O  
+HETATM 1221  H1  HOH B 217      -4.030  -8.844   7.030  1.00  0.00           H  
+HETATM 1222  H2  HOH B 217      -4.723 -10.176   6.832  1.00  0.00           H  
+HETATM 1223 LP1  HOH B 217      -5.342  -8.966   6.650  1.00  0.00          EP  
+HETATM 1224 LP2  HOH B 217      -5.135  -9.237   7.742  1.00  0.00          EP  
+HETATM 1225  O   HOH B 218      -2.556  -5.441   8.038  1.00  0.00           O  
+HETATM 1226  H1  HOH B 218      -2.959  -4.712   7.566  1.00  0.00           H  
+HETATM 1227  H2  HOH B 218      -1.773  -5.063   8.438  1.00  0.00           H  
+HETATM 1228 LP1  HOH B 218      -2.384  -5.957   7.597  1.00  0.00          EP  
+HETATM 1229 LP2  HOH B 218      -2.990  -5.688   8.528  1.00  0.00          EP  
+HETATM 1230  O   HOH B 219       8.065   5.255   6.017  1.00  0.00           O  
+HETATM 1231  H1  HOH B 219       7.572   5.150   5.202  1.00  0.00           H  
+HETATM 1232  H2  HOH B 219       8.492   4.408   6.149  1.00  0.00           H  
+HETATM 1233 LP1  HOH B 219       7.634   5.401   6.549  1.00  0.00          EP  
+HETATM 1234 LP2  HOH B 219       8.540   5.765   5.955  1.00  0.00          EP  
+HETATM 1235  O   HOH B 220      -9.809  -8.469  -9.645  1.00  0.00           O  
+HETATM 1236  H1  HOH B 220     -10.160  -7.594  -9.810  1.00  0.00           H  
+HETATM 1237  H2  HOH B 220      -9.487  -8.763 -10.497  1.00  0.00           H  
+HETATM 1238 LP1  HOH B 220     -10.311  -8.897  -9.410  1.00  0.00          EP  
+HETATM 1239 LP2  HOH B 220      -9.287  -8.443  -9.179  1.00  0.00          EP  
+HETATM 1240  O   HOH B 221       7.043   0.399  -5.881  1.00  0.00           O  
+HETATM 1241  H1  HOH B 221       6.890   1.141  -5.295  1.00  0.00           H  
+HETATM 1242  H2  HOH B 221       7.683   0.722  -6.515  1.00  0.00           H  
+HETATM 1243 LP1  HOH B 221       6.450   0.211  -6.202  1.00  0.00          EP  
+HETATM 1244 LP2  HOH B 221       7.300  -0.147  -5.526  1.00  0.00          EP  
+HETATM 1245  O   HOH B 222     -10.571   1.382  -4.187  1.00  0.00           O  
+HETATM 1246  H1  HOH B 222     -10.769   2.033  -4.860  1.00  0.00           H  
+HETATM 1247  H2  HOH B 222     -10.722   0.540  -4.617  1.00  0.00           H  
+HETATM 1248 LP1  HOH B 222     -10.997   1.458  -3.636  1.00  0.00          EP  
+HETATM 1249 LP2  HOH B 222      -9.906   1.437  -3.977  1.00  0.00          EP  
+HETATM 1250  O   HOH B 223       7.643   5.719  -9.947  1.00  0.00           O  
+HETATM 1251  H1  HOH B 223       6.961   6.171  -9.450  1.00  0.00           H  
+HETATM 1252  H2  HOH B 223       8.331   6.375 -10.061  1.00  0.00           H  
+HETATM 1253 LP1  HOH B 223       7.398   5.506 -10.567  1.00  0.00          EP  
+HETATM 1254 LP2  HOH B 223       7.885   5.168  -9.590  1.00  0.00          EP  
+HETATM 1255  O   HOH B 224       6.964 -10.975  -1.704  1.00  0.00           O  
+HETATM 1256  H1  HOH B 224       6.546 -10.602  -0.928  1.00  0.00           H  
+HETATM 1257  H2  HOH B 224       7.806 -11.303  -1.388  1.00  0.00           H  
+HETATM 1258 LP1  HOH B 224       7.058 -10.484  -2.194  1.00  0.00          EP  
+HETATM 1259 LP2  HOH B 224       6.578 -11.496  -1.966  1.00  0.00          EP  
+HETATM 1260  O   HOH B 225       8.892  -5.830   0.639  1.00  0.00           O  
+HETATM 1261  H1  HOH B 225       9.659  -5.380   0.284  1.00  0.00           H  
+HETATM 1262  H2  HOH B 225       8.267  -5.846  -0.086  1.00  0.00           H  
+HETATM 1263 LP1  HOH B 225       8.629  -5.478   1.184  1.00  0.00          EP  
+HETATM 1264 LP2  HOH B 225       9.056  -6.480   0.839  1.00  0.00          EP  
+HETATM 1265  O   HOH B 226      11.199   8.911   3.355  1.00  0.00           O  
+HETATM 1266  H1  HOH B 226      10.906   8.278   4.010  1.00  0.00           H  
+HETATM 1267  H2  HOH B 226      10.456   9.001   2.758  1.00  0.00           H  
+HETATM 1268 LP1  HOH B 226      11.762   8.672   3.014  1.00  0.00          EP  
+HETATM 1269 LP2  HOH B 226      11.352   9.525   3.655  1.00  0.00          EP  
+HETATM 1270  O   HOH B 227     -10.194  -1.510  -0.627  1.00  0.00           O  
+HETATM 1271  H1  HOH B 227      -9.422  -0.945  -0.626  1.00  0.00           H  
+HETATM 1272  H2  HOH B 227     -10.855  -1.012  -1.108  1.00  0.00           H  
+HETATM 1273 LP1  HOH B 227     -10.408  -1.637   0.028  1.00  0.00          EP  
+HETATM 1274 LP2  HOH B 227     -10.058  -2.116  -0.949  1.00  0.00          EP  
+HETATM 1275  O   HOH B 228       9.173  11.689  -0.983  1.00  0.00           O  
+HETATM 1276  H1  HOH B 228       9.692  11.951  -0.223  1.00  0.00           H  
+HETATM 1277  H2  HOH B 228       8.842  10.819  -0.759  1.00  0.00           H  
+HETATM 1278 LP1  HOH B 228       9.572  11.661  -1.558  1.00  0.00          EP  
+HETATM 1279 LP2  HOH B 228       8.644  12.135  -1.088  1.00  0.00          EP  
+HETATM 1280  O   HOH B 229      -9.913  -7.086  -3.218  1.00  0.00           O  
+HETATM 1281  H1  HOH B 229     -10.359  -7.710  -3.790  1.00  0.00           H  
+HETATM 1282  H2  HOH B 229      -9.643  -6.376  -3.801  1.00  0.00           H  
+HETATM 1283 LP1  HOH B 229      -9.356  -7.383  -2.915  1.00  0.00          EP  
+HETATM 1284 LP2  HOH B 229     -10.348  -6.848  -2.724  1.00  0.00          EP  
+HETATM 1285  O   HOH B 230      -4.918 -11.596   0.948  1.00  0.00           O  
+HETATM 1286  H1  HOH B 230      -4.022 -11.261   0.967  1.00  0.00           H  
+HETATM 1287  H2  HOH B 230      -5.147 -11.615   0.019  1.00  0.00           H  
+HETATM 1288 LP1  HOH B 230      -5.349 -11.171   1.300  1.00  0.00          EP  
+HETATM 1289 LP2  HOH B 230      -4.948 -12.238   1.223  1.00  0.00          EP  
+HETATM 1290  O   HOH B 231      -0.598  -5.536 -10.703  1.00  0.00           O  
+HETATM 1291  H1  HOH B 231      -1.153  -4.759 -10.763  1.00  0.00           H  
+HETATM 1292  H2  HOH B 231      -0.095  -5.535 -11.517  1.00  0.00           H  
+HETATM 1293 LP1  HOH B 231      -0.987  -6.116 -10.653  1.00  0.00          EP  
+HETATM 1294 LP2  HOH B 231      -0.172  -5.493 -10.149  1.00  0.00          EP  
+HETATM 1295  O   HOH B 232      -2.953  -7.478   6.312  1.00  0.00           O  
+HETATM 1296  H1  HOH B 232      -2.839  -6.807   6.985  1.00  0.00           H  
+HETATM 1297  H2  HOH B 232      -2.064  -7.669   6.011  1.00  0.00           H  
+HETATM 1298 LP1  HOH B 232      -3.346  -7.237   5.786  1.00  0.00          EP  
+HETATM 1299 LP2  HOH B 232      -3.250  -8.051   6.583  1.00  0.00          EP  
+HETATM 1300  O   HOH B 233       5.673  -9.949   0.437  1.00  0.00           O  
+HETATM 1301  H1  HOH B 233       5.959 -10.235   1.305  1.00  0.00           H  
+HETATM 1302  H2  HOH B 233       5.630  -8.995   0.501  1.00  0.00           H  
+HETATM 1303 LP1  HOH B 233       5.044 -10.215   0.283  1.00  0.00          EP  
+HETATM 1304 LP2  HOH B 233       6.135 -10.143  -0.052  1.00  0.00          EP  
+HETATM 1305  O   HOH B 234      -7.879   4.694   2.249  1.00  0.00           O  
+HETATM 1306  H1  HOH B 234      -8.719   5.111   2.056  1.00  0.00           H  
+HETATM 1307  H2  HOH B 234      -7.791   4.762   3.200  1.00  0.00           H  
+HETATM 1308 LP1  HOH B 234      -7.356   5.031   1.928  1.00  0.00          EP  
+HETATM 1309 LP2  HOH B 234      -7.884   4.024   2.049  1.00  0.00          EP  
+HETATM 1310  O   HOH B 235      -8.470  -6.902   9.919  1.00  0.00           O  
+HETATM 1311  H1  HOH B 235      -7.619  -6.935   9.483  1.00  0.00           H  
+HETATM 1312  H2  HOH B 235      -8.401  -6.164  10.525  1.00  0.00           H  
+HETATM 1313 LP1  HOH B 235      -8.593  -7.497  10.267  1.00  0.00          EP  
+HETATM 1314 LP2  HOH B 235      -8.982  -6.793   9.455  1.00  0.00          EP  
+HETATM 1315  O   HOH B 236       7.288  -1.409  -0.129  1.00  0.00           O  
+HETATM 1316  H1  HOH B 236       6.499  -0.936  -0.393  1.00  0.00           H  
+HETATM 1317  H2  HOH B 236       7.820  -1.452  -0.923  1.00  0.00           H  
+HETATM 1318 LP1  HOH B 236       7.128  -2.052   0.097  1.00  0.00          EP  
+HETATM 1319 LP2  HOH B 236       7.627  -1.062   0.377  1.00  0.00          EP  
+HETATM 1320  O   HOH B 237     -10.612  -4.129  -1.177  1.00  0.00           O  
+HETATM 1321  H1  HOH B 237     -10.373  -4.327  -2.083  1.00  0.00           H  
+HETATM 1322  H2  HOH B 237     -10.371  -3.210  -1.061  1.00  0.00           H  
+HETATM 1323 LP1  HOH B 237     -10.255  -4.536  -0.733  1.00  0.00          EP  
+HETATM 1324 LP2  HOH B 237     -11.299  -4.220  -1.077  1.00  0.00          EP  
+HETATM 1325  O   HOH B 238      -7.763  -5.846   6.076  1.00  0.00           O  
+HETATM 1326  H1  HOH B 238      -7.334  -5.287   5.428  1.00  0.00           H  
+HETATM 1327  H2  HOH B 238      -8.009  -5.249   6.783  1.00  0.00           H  
+HETATM 1328 LP1  HOH B 238      -7.322  -6.337   6.309  1.00  0.00          EP  
+HETATM 1329 LP2  HOH B 238      -8.330  -6.152   5.802  1.00  0.00          EP  
+HETATM 1330  O   HOH B 239      -6.223  -8.892  -8.068  1.00  0.00           O  
+HETATM 1331  H1  HOH B 239      -5.723  -8.567  -7.320  1.00  0.00           H  
+HETATM 1332  H2  HOH B 239      -6.085  -9.839  -8.056  1.00  0.00           H  
+HETATM 1333 LP1  HOH B 239      -5.984  -8.615  -8.665  1.00  0.00          EP  
+HETATM 1334 LP2  HOH B 239      -6.903  -8.740  -7.996  1.00  0.00          EP  
+HETATM 1335  O   HOH B 240       7.276  -9.065  -3.563  1.00  0.00           O  
+HETATM 1336  H1  HOH B 240       7.195  -9.812  -2.970  1.00  0.00           H  
+HETATM 1337  H2  HOH B 240       7.091  -8.302  -3.015  1.00  0.00           H  
+HETATM 1338 LP1  HOH B 240       6.812  -9.112  -4.085  1.00  0.00          EP  
+HETATM 1339 LP2  HOH B 240       7.923  -9.028  -3.828  1.00  0.00          EP  
+HETATM 1340  O   HOH B 241       9.164  -3.769  -2.419  1.00  0.00           O  
+HETATM 1341  H1  HOH B 241       8.462  -4.417  -2.364  1.00  0.00           H  
+HETATM 1342  H2  HOH B 241       8.710  -2.935  -2.545  1.00  0.00           H  
+HETATM 1343 LP1  HOH B 241       9.585  -3.905  -2.961  1.00  0.00          EP  
+HETATM 1344 LP2  HOH B 241       9.539  -3.759  -1.828  1.00  0.00          EP  
+HETATM 1345  O   HOH B 242       6.795  -5.869  -5.030  1.00  0.00           O  
+HETATM 1346  H1  HOH B 242       6.693  -5.822  -4.079  1.00  0.00           H  
+HETATM 1347  H2  HOH B 242       7.652  -6.274  -5.160  1.00  0.00           H  
+HETATM 1348 LP1  HOH B 242       6.779  -5.228  -5.312  1.00  0.00          EP  
+HETATM 1349 LP2  HOH B 242       6.289  -6.261  -5.314  1.00  0.00          EP  
+HETATM 1350  O   HOH B 243      -8.699   5.565   9.045  1.00  0.00           O  
+HETATM 1351  H1  HOH B 243      -9.576   5.214   9.202  1.00  0.00           H  
+HETATM 1352  H2  HOH B 243      -8.126   4.799   9.064  1.00  0.00           H  
+HETATM 1353 LP1  HOH B 243      -8.521   6.019   9.548  1.00  0.00          EP  
+HETATM 1354 LP2  HOH B 243      -8.667   5.883   8.422  1.00  0.00          EP  
+HETATM 1355  O   HOH B 244       0.118  -7.392  -0.889  1.00  0.00           O  
+HETATM 1356  H1  HOH B 244       1.057  -7.240  -0.776  1.00  0.00           H  
+HETATM 1357  H2  HOH B 244      -0.115  -7.990  -0.180  1.00  0.00           H  
+HETATM 1358 LP1  HOH B 244      -0.011  -7.684  -1.512  1.00  0.00          EP  
+HETATM 1359 LP2  HOH B 244      -0.238  -6.792  -0.834  1.00  0.00          EP  
+HETATM 1360  O   HOH B 245      -7.630  -6.247   2.982  1.00  0.00           O  
+HETATM 1361  H1  HOH B 245      -8.404  -6.543   3.461  1.00  0.00           H  
+HETATM 1362  H2  HOH B 245      -7.980  -5.824   2.198  1.00  0.00           H  
+HETATM 1363 LP1  HOH B 245      -7.224  -6.791   2.810  1.00  0.00          EP  
+HETATM 1364 LP2  HOH B 245      -7.260  -5.792   3.365  1.00  0.00          EP  
+HETATM 1365  O   HOH B 246     -10.805   7.249  -3.138  1.00  0.00           O  
+HETATM 1366  H1  HOH B 246     -10.462   6.710  -2.425  1.00  0.00           H  
+HETATM 1367  H2  HOH B 246     -11.705   7.445  -2.878  1.00  0.00           H  
+HETATM 1368 LP1  HOH B 246     -10.792   6.896  -3.742  1.00  0.00          EP  
+HETATM 1369 LP2  HOH B 246     -10.432   7.838  -3.203  1.00  0.00          EP  
+HETATM 1370  O   HOH B 247      -1.031   4.308   8.226  1.00  0.00           O  
+HETATM 1371  H1  HOH B 247      -0.678   3.897   7.437  1.00  0.00           H  
+HETATM 1372  H2  HOH B 247      -1.967   4.109   8.202  1.00  0.00           H  
+HETATM 1373 LP1  HOH B 247      -0.924   5.000   8.213  1.00  0.00          EP  
+HETATM 1374 LP2  HOH B 247      -0.735   4.038   8.800  1.00  0.00          EP  
+HETATM 1375  O   HOH B 248       8.352  -4.852   3.061  1.00  0.00           O  
+HETATM 1376  H1  HOH B 248       7.400  -4.945   3.102  1.00  0.00           H  
+HETATM 1377  H2  HOH B 248       8.591  -5.207   2.205  1.00  0.00           H  
+HETATM 1378 LP1  HOH B 248       8.658  -5.216   3.575  1.00  0.00          EP  
+HETATM 1379 LP2  HOH B 248       8.536  -4.178   3.110  1.00  0.00          EP  
+HETATM 1380  O   HOH B 249      -8.824  -1.211 -10.134  1.00  0.00           O  
+HETATM 1381  H1  HOH B 249      -9.522  -0.897  -9.560  1.00  0.00           H  
+HETATM 1382  H2  HOH B 249      -8.018  -0.884  -9.734  1.00  0.00           H  
+HETATM 1383 LP1  HOH B 249      -8.901  -0.953 -10.781  1.00  0.00          EP  
+HETATM 1384 LP2  HOH B 249      -8.821  -1.910 -10.161  1.00  0.00          EP  
+HETATM 1385  O   HOH B 250       3.905   6.239 -10.347  1.00  0.00           O  
+HETATM 1386  H1  HOH B 250       3.621   5.370 -10.063  1.00  0.00           H  
+HETATM 1387  H2  HOH B 250       4.377   6.081 -11.164  1.00  0.00           H  
+HETATM 1388 LP1  HOH B 250       4.326   6.530  -9.870  1.00  0.00          EP  
+HETATM 1389 LP2  HOH B 250       3.353   6.656 -10.456  1.00  0.00          EP  
+HETATM 1390  O   HOH B 251       8.395   2.672   5.375  1.00  0.00           O  
+HETATM 1391  H1  HOH B 251       8.019   2.938   4.536  1.00  0.00           H  
+HETATM 1392  H2  HOH B 251       7.725   2.115   5.772  1.00  0.00           H  
+HETATM 1393 LP1  HOH B 251       8.523   3.231   5.777  1.00  0.00          EP  
+HETATM 1394 LP2  HOH B 251       8.988   2.314   5.277  1.00  0.00          EP  
+HETATM 1395  O   HOH B 252       8.688 -10.431   4.523  1.00  0.00           O  
+HETATM 1396  H1  HOH B 252       8.757 -11.086   5.218  1.00  0.00           H  
+HETATM 1397  H2  HOH B 252       8.531  -9.608   4.985  1.00  0.00           H  
+HETATM 1398 LP1  HOH B 252       8.155 -10.580   4.094  1.00  0.00          EP  
+HETATM 1399 LP2  HOH B 252       9.282 -10.398   4.154  1.00  0.00          EP  
+HETATM 1400  O   HOH B 253      -4.298   6.144  -5.923  1.00  0.00           O  
+HETATM 1401  H1  HOH B 253      -4.407   5.322  -5.444  1.00  0.00           H  
+HETATM 1402  H2  HOH B 253      -4.613   5.950  -6.806  1.00  0.00           H  
+HETATM 1403 LP1  HOH B 253      -3.625   6.335  -5.937  1.00  0.00          EP  
+HETATM 1404 LP2  HOH B 253      -4.679   6.653  -5.631  1.00  0.00          EP  
+HETATM 1405  O   HOH B 254     -12.671   0.537  -7.207  1.00  0.00           O  
+HETATM 1406  H1  HOH B 254     -12.391   1.414  -6.946  1.00  0.00           H  
+HETATM 1407  H2  HOH B 254     -13.584   0.645  -7.473  1.00  0.00           H  
+HETATM 1408 LP1  HOH B 254     -12.621   0.091  -6.670  1.00  0.00          EP  
+HETATM 1409 LP2  HOH B 254     -12.284   0.302  -7.741  1.00  0.00          EP  
+HETATM 1410  O   HOH B 255       8.539  -3.335  -7.072  1.00  0.00           O  
+HETATM 1411  H1  HOH B 255       9.446  -3.073  -7.230  1.00  0.00           H  
+HETATM 1412  H2  HOH B 255       8.305  -2.905  -6.250  1.00  0.00           H  
+HETATM 1413 LP1  HOH B 255       8.490  -4.031  -7.010  1.00  0.00          EP  
+HETATM 1414 LP2  HOH B 255       8.124  -3.117  -7.592  1.00  0.00          EP  
+HETATM 1415  O   HOH B 256       4.773 -11.615  -6.746  1.00  0.00           O  
+HETATM 1416  H1  HOH B 256       4.283 -12.119  -6.096  1.00  0.00           H  
+HETATM 1417  H2  HOH B 256       5.060 -10.832  -6.276  1.00  0.00           H  
+HETATM 1418 LP1  HOH B 256       4.363 -11.443  -7.287  1.00  0.00          EP  
+HETATM 1419 LP2  HOH B 256       5.324 -11.980  -6.978  1.00  0.00          EP  
+HETATM 1420  O   HOH B 257       5.955  -3.656   0.377  1.00  0.00           O  
+HETATM 1421  H1  HOH B 257       6.587  -2.942   0.290  1.00  0.00           H  
+HETATM 1422  H2  HOH B 257       6.185  -4.266  -0.325  1.00  0.00           H  
+HETATM 1423 LP1  HOH B 257       5.301  -3.419   0.294  1.00  0.00          EP  
+HETATM 1424 LP2  HOH B 257       6.014  -3.964   1.002  1.00  0.00          EP  
+HETATM 1425  O   HOH B 258       8.827   6.100   2.316  1.00  0.00           O  
+HETATM 1426  H1  HOH B 258       9.418   6.173   3.066  1.00  0.00           H  
+HETATM 1427  H2  HOH B 258       8.076   5.610   2.650  1.00  0.00           H  
+HETATM 1428 LP1  HOH B 258       9.135   5.753   1.792  1.00  0.00          EP  
+HETATM 1429 LP2  HOH B 258       8.631   6.733   2.093  1.00  0.00          EP  
+HETATM 1430  O   HOH B 259     -11.478  -0.853  -5.236  1.00  0.00           O  
+HETATM 1431  H1  HOH B 259     -12.089  -0.526  -5.896  1.00  0.00           H  
+HETATM 1432  H2  HOH B 259     -10.941  -1.493  -5.703  1.00  0.00           H  
+HETATM 1433 LP1  HOH B 259     -11.823  -1.158  -4.708  1.00  0.00          EP  
+HETATM 1434 LP2  HOH B 259     -11.082  -0.333  -4.986  1.00  0.00          EP  
+HETATM 1435  O   HOH B 260       5.037  -3.095  -2.913  1.00  0.00           O  
+HETATM 1436  H1  HOH B 260       5.433  -3.854  -2.486  1.00  0.00           H  
+HETATM 1437  H2  HOH B 260       4.826  -2.498  -2.195  1.00  0.00           H  
+HETATM 1438 LP1  HOH B 260       4.457  -3.280  -3.259  1.00  0.00          EP  
+HETATM 1439 LP2  HOH B 260       5.489  -2.797  -3.357  1.00  0.00          EP  
+HETATM 1440  O   HOH B 261       2.848  -7.556  -0.240  1.00  0.00           O  
+HETATM 1441  H1  HOH B 261       3.632  -7.217   0.191  1.00  0.00           H  
+HETATM 1442  H2  HOH B 261       2.681  -8.394   0.190  1.00  0.00           H  
+HETATM 1443 LP1  HOH B 261       2.962  -7.648  -0.925  1.00  0.00          EP  
+HETATM 1444 LP2  HOH B 261       2.307  -7.120  -0.151  1.00  0.00          EP  
+HETATM 1445  O   HOH B 262       7.804  -5.907  -8.277  1.00  0.00           O  
+HETATM 1446  H1  HOH B 262       8.065  -5.330  -7.559  1.00  0.00           H  
+HETATM 1447  H2  HOH B 262       7.347  -5.333  -8.892  1.00  0.00           H  
+HETATM 1448 LP1  HOH B 262       7.378  -6.412  -8.047  1.00  0.00          EP  
+HETATM 1449 LP2  HOH B 262       8.366  -6.195  -8.580  1.00  0.00          EP  
+HETATM 1450  O   HOH B 263       7.905  -8.153   5.684  1.00  0.00           O  
+HETATM 1451  H1  HOH B 263       7.190  -7.944   5.082  1.00  0.00           H  
+HETATM 1452  H2  HOH B 263       8.486  -7.394   5.638  1.00  0.00           H  
+HETATM 1453 LP1  HOH B 263       8.239  -8.733   5.479  1.00  0.00          EP  
+HETATM 1454 LP2  HOH B 263       7.662  -8.240   6.334  1.00  0.00          EP  
+HETATM 1455  O   HOH B 264       8.727   1.091  -7.845  1.00  0.00           O  
+HETATM 1456  H1  HOH B 264       8.668   1.998  -8.147  1.00  0.00           H  
+HETATM 1457  H2  HOH B 264       8.295   0.582  -8.532  1.00  0.00           H  
+HETATM 1458 LP1  HOH B 264       8.396   1.012  -7.234  1.00  0.00          EP  
+HETATM 1459 LP2  HOH B 264       9.395   0.896  -7.776  1.00  0.00          EP  
+HETATM 1460  O   HOH B 265      -7.317  -2.586  10.086  1.00  0.00           O  
+HETATM 1461  H1  HOH B 265      -7.589  -1.670  10.147  1.00  0.00           H  
+HETATM 1462  H2  HOH B 265      -6.366  -2.561  10.189  1.00  0.00           H  
+HETATM 1463 LP1  HOH B 265      -7.491  -2.855   9.463  1.00  0.00          EP  
+HETATM 1464 LP2  HOH B 265      -7.611  -2.966  10.594  1.00  0.00          EP  
+HETATM 1465  O   HOH B 266      -7.753  -4.813  11.484  1.00  0.00           O  
+HETATM 1466  H1  HOH B 266      -7.728  -4.005  10.972  1.00  0.00           H  
+HETATM 1467  H2  HOH B 266      -8.070  -4.541  12.346  1.00  0.00           H  
+HETATM 1468 LP1  HOH B 266      -7.114  -5.095  11.533  1.00  0.00          EP  
+HETATM 1469 LP2  HOH B 266      -8.190  -5.276  11.194  1.00  0.00          EP  
+HETATM 1470  O   HOH B 267       6.125   5.973  -6.340  1.00  0.00           O  
+HETATM 1471  H1  HOH B 267       5.893   5.082  -6.603  1.00  0.00           H  
+HETATM 1472  H2  HOH B 267       6.027   6.493  -7.138  1.00  0.00           H  
+HETATM 1473 LP1  HOH B 267       6.785   5.998  -6.108  1.00  0.00          EP  
+HETATM 1474 LP2  HOH B 267       5.693   6.203  -5.840  1.00  0.00          EP  
+HETATM 1475  O   HOH B 268       6.879  -3.565  11.391  1.00  0.00           O  
+HETATM 1476  H1  HOH B 268       7.595  -4.113  11.069  1.00  0.00           H  
+HETATM 1477  H2  HOH B 268       6.105  -4.126  11.338  1.00  0.00           H  
+HETATM 1478 LP1  HOH B 268       6.801  -2.998  10.988  1.00  0.00          EP  
+HETATM 1479 LP2  HOH B 268       6.996  -3.367  12.052  1.00  0.00          EP  
+HETATM 1480  O   HOH B 269     -10.360  -7.288  -6.872  1.00  0.00           O  
+HETATM 1481  H1  HOH B 269     -11.022  -7.025  -7.513  1.00  0.00           H  
+HETATM 1482  H2  HOH B 269     -10.841  -7.815  -6.234  1.00  0.00           H  
+HETATM 1483 LP1  HOH B 269     -10.076  -6.726  -6.566  1.00  0.00          EP  
+HETATM 1484 LP2  HOH B 269      -9.857  -7.667  -7.177  1.00  0.00          EP  
+HETATM 1485  O   HOH B 270       4.533  -5.447  10.101  1.00  0.00           O  
+HETATM 1486  H1  HOH B 270       3.905  -6.051   9.705  1.00  0.00           H  
+HETATM 1487  H2  HOH B 270       5.357  -5.626   9.649  1.00  0.00           H  
+HETATM 1488 LP1  HOH B 270       4.595  -5.570  10.788  1.00  0.00          EP  
+HETATM 1489 LP2  HOH B 270       4.334  -4.783  10.000  1.00  0.00          EP  
+HETATM 1490  O   HOH B 271       6.757  -5.858   8.748  1.00  0.00           O  
+HETATM 1491  H1  HOH B 271       7.062  -6.762   8.673  1.00  0.00           H  
+HETATM 1492  H2  HOH B 271       7.527  -5.368   9.036  1.00  0.00           H  
+HETATM 1493 LP1  HOH B 271       6.242  -5.809   9.220  1.00  0.00          EP  
+HETATM 1494 LP2  HOH B 271       6.530  -5.621   8.130  1.00  0.00          EP  
+HETATM 1495  O   HOH B 272       6.996  -1.656   9.553  1.00  0.00           O  
+HETATM 1496  H1  HOH B 272       6.886  -2.277  10.274  1.00  0.00           H  
+HETATM 1497  H2  HOH B 272       6.537  -0.868   9.844  1.00  0.00           H  
+HETATM 1498 LP1  HOH B 272       6.710  -1.906   8.966  1.00  0.00          EP  
+HETATM 1499 LP2  HOH B 272       7.674  -1.521   9.444  1.00  0.00          EP  
+HETATM 1500  O   HOH B 273       9.221  -0.015   1.189  1.00  0.00           O  
+HETATM 1501  H1  HOH B 273       8.458  -0.477   0.841  1.00  0.00           H  
+HETATM 1502  H2  HOH B 273       9.048   0.908   1.002  1.00  0.00           H  
+HETATM 1503 LP1  HOH B 273       9.806  -0.227   0.869  1.00  0.00          EP  
+HETATM 1504 LP2  HOH B 273       9.280  -0.121   1.878  1.00  0.00          EP  
+HETATM 1505  O   HOH B 274       8.851  -4.576   9.733  1.00  0.00           O  
+HETATM 1506  H1  HOH B 274       9.126  -3.805   9.237  1.00  0.00           H  
+HETATM 1507  H2  HOH B 274       9.663  -5.054   9.903  1.00  0.00           H  
+HETATM 1508 LP1  HOH B 274       8.408  -4.967   9.358  1.00  0.00          EP  
+HETATM 1509 LP2  HOH B 274       8.545  -4.387  10.334  1.00  0.00          EP  
+HETATM 1510  O   HOH B 275     -10.174  -2.723   1.810  1.00  0.00           O  
+HETATM 1511  H1  HOH B 275     -10.980  -2.596   2.310  1.00  0.00           H  
+HETATM 1512  H2  HOH B 275     -10.312  -2.227   1.002  1.00  0.00           H  
+HETATM 1513 LP1  HOH B 275     -10.073  -3.401   1.670  1.00  0.00          EP  
+HETATM 1514 LP2  HOH B 275      -9.623  -2.473   2.162  1.00  0.00          EP  
+HETATM 1515  O   HOH B 276       8.073   2.320   0.578  1.00  0.00           O  
+HETATM 1516  H1  HOH B 276       8.570   3.133   0.491  1.00  0.00           H  
+HETATM 1517  H2  HOH B 276       7.395   2.520   1.223  1.00  0.00           H  
+HETATM 1518 LP1  HOH B 276       8.485   1.801   0.804  1.00  0.00          EP  
+HETATM 1519 LP2  HOH B 276       7.786   2.139  -0.035  1.00  0.00          EP  
+HETATM 1520  O   HOH B 277      -8.592   2.385   4.554  1.00  0.00           O  
+HETATM 1521  H1  HOH B 277      -8.159   3.186   4.849  1.00  0.00           H  
+HETATM 1522  H2  HOH B 277      -9.416   2.685   4.170  1.00  0.00           H  
+HETATM 1523 LP1  HOH B 277      -8.712   1.956   5.093  1.00  0.00          EP  
+HETATM 1524 LP2  HOH B 277      -8.202   2.055   4.075  1.00  0.00          EP  
+HETATM 1525  O   HOH B 278      -8.705   0.417   6.326  1.00  0.00           O  
+HETATM 1526  H1  HOH B 278      -7.837   0.541   6.710  1.00  0.00           H  
+HETATM 1527  H2  HOH B 278      -8.793   1.132   5.695  1.00  0.00           H  
+HETATM 1528 LP1  HOH B 278      -9.202   0.459   6.817  1.00  0.00          EP  
+HETATM 1529 LP2  HOH B 278      -8.747  -0.203   6.004  1.00  0.00          EP  
+HETATM 1530  O   HOH B 279       6.372  -2.552   7.072  1.00  0.00           O  
+HETATM 1531  H1  HOH B 279       5.650  -1.943   6.919  1.00  0.00           H  
+HETATM 1532  H2  HOH B 279       6.611  -2.415   7.989  1.00  0.00           H  
+HETATM 1533 LP1  HOH B 279       6.912  -2.406   6.652  1.00  0.00          EP  
+HETATM 1534 LP2  HOH B 279       6.166  -3.213   6.967  1.00  0.00          EP  
+HETATM 1535  O   HOH B 280       3.629  -7.797   3.480  1.00  0.00           O  
+HETATM 1536  H1  HOH B 280       3.501  -8.080   4.386  1.00  0.00           H  
+HETATM 1537  H2  HOH B 280       3.290  -6.903   3.458  1.00  0.00           H  
+HETATM 1538 LP1  HOH B 280       3.273  -8.208   3.040  1.00  0.00          EP  
+HETATM 1539 LP2  HOH B 280       4.309  -7.808   3.312  1.00  0.00          EP  
+HETATM 1540  O   HOH B 281      -5.358  -8.814  10.973  1.00  0.00           O  
+HETATM 1541  H1  HOH B 281      -4.775  -8.288  10.425  1.00  0.00           H  
+HETATM 1542  H2  HOH B 281      -4.776  -9.247  11.597  1.00  0.00           H  
+HETATM 1543 LP1  HOH B 281      -5.702  -9.286  10.586  1.00  0.00          EP  
+HETATM 1544 LP2  HOH B 281      -5.819  -8.406  11.306  1.00  0.00          EP  
+HETATM 1545  O   HOH B 282     -11.893   2.202   9.021  1.00  0.00           O  
+HETATM 1546  H1  HOH B 282     -12.542   1.962   8.360  1.00  0.00           H  
+HETATM 1547  H2  HOH B 282     -11.210   1.537   8.941  1.00  0.00           H  
+HETATM 1548 LP1  HOH B 282     -12.177   2.190   9.661  1.00  0.00          EP  
+HETATM 1549 LP2  HOH B 282     -11.634   2.840   8.893  1.00  0.00          EP  
+HETATM 1550  O   HOH B 283     -10.210   0.239   8.514  1.00  0.00           O  
+HETATM 1551  H1  HOH B 283      -9.465   0.114   9.102  1.00  0.00           H  
+HETATM 1552  H2  HOH B 283      -9.818   0.318   7.644  1.00  0.00           H  
+HETATM 1553 LP1  HOH B 283     -10.561   0.821   8.680  1.00  0.00          EP  
+HETATM 1554 LP2  HOH B 283     -10.642  -0.311   8.541  1.00  0.00          EP  
+HETATM 1555  O   HOH B 284      -8.311  -3.778 -10.168  1.00  0.00           O  
+HETATM 1556  H1  HOH B 284      -8.639  -2.883 -10.257  1.00  0.00           H  
+HETATM 1557  H2  HOH B 284      -7.508  -3.688  -9.654  1.00  0.00           H  
+HETATM 1558 LP1  HOH B 284      -8.173  -4.054 -10.796  1.00  0.00          EP  
+HETATM 1559 LP2  HOH B 284      -8.776  -4.179  -9.833  1.00  0.00          EP  
+HETATM 1560  O   HOH B 285       1.601  -3.391   8.088  1.00  0.00           O  
+HETATM 1561  H1  HOH B 285       1.473  -2.532   7.686  1.00  0.00           H  
+HETATM 1562  H2  HOH B 285       1.951  -3.937   7.384  1.00  0.00           H  
+HETATM 1563 LP1  HOH B 285       0.993  -3.649   8.321  1.00  0.00          EP  
+HETATM 1564 LP2  HOH B 285       2.056  -3.351   8.619  1.00  0.00          EP  
+HETATM 1565  O   HOH B 286       5.290   3.942   9.788  1.00  0.00           O  
+HETATM 1566  H1  HOH B 286       5.538   4.220  10.670  1.00  0.00           H  
+HETATM 1567  H2  HOH B 286       5.849   4.458   9.208  1.00  0.00           H  
+HETATM 1568 LP1  HOH B 286       4.614   4.079   9.667  1.00  0.00          EP  
+HETATM 1569 LP2  HOH B 286       5.409   3.258   9.702  1.00  0.00          EP  
+HETATM 1570  O   HOH B 287      -7.293  -8.797   4.599  1.00  0.00           O  
+HETATM 1571  H1  HOH B 287      -7.346  -9.752   4.638  1.00  0.00           H  
+HETATM 1572  H2  HOH B 287      -8.204  -8.508   4.548  1.00  0.00           H  
+HETATM 1573 LP1  HOH B 287      -6.936  -8.592   4.033  1.00  0.00          EP  
+HETATM 1574 LP2  HOH B 287      -6.985  -8.542   5.174  1.00  0.00          EP  
+HETATM 1575  O   HOH B 288      -7.660  -8.035  -5.611  1.00  0.00           O  
+HETATM 1576  H1  HOH B 288      -7.605  -8.793  -5.029  1.00  0.00           H  
+HETATM 1577  H2  HOH B 288      -6.785  -7.648  -5.585  1.00  0.00           H  
+HETATM 1578 LP1  HOH B 288      -8.139  -7.580  -5.380  1.00  0.00          EP  
+HETATM 1579 LP2  HOH B 288      -7.823  -8.234  -6.262  1.00  0.00          EP  
+HETATM 1580  O   HOH B 289       9.419  -2.261   8.477  1.00  0.00           O  
+HETATM 1581  H1  HOH B 289      10.151  -1.696   8.722  1.00  0.00           H  
+HETATM 1582  H2  HOH B 289       8.645  -1.810   8.814  1.00  0.00           H  
+HETATM 1583 LP1  HOH B 289       9.485  -2.893   8.770  1.00  0.00          EP  
+HETATM 1584 LP2  HOH B 289       9.382  -2.329   7.781  1.00  0.00          EP  
+HETATM 1585  O   HOH B 290       9.684   5.071  -6.463  1.00  0.00           O  
+HETATM 1586  H1  HOH B 290       9.210   4.633  -7.170  1.00  0.00           H  
+HETATM 1587  H2  HOH B 290      10.607   4.976  -6.699  1.00  0.00           H  
+HETATM 1588 LP1  HOH B 290       9.553   4.763  -5.849  1.00  0.00          EP  
+HETATM 1589 LP2  HOH B 290       9.506   5.747  -6.428  1.00  0.00          EP  
+HETATM 1590  O   HOH B 291       4.594 -11.139   4.809  1.00  0.00           O  
+HETATM 1591  H1  HOH B 291       5.207 -10.946   4.100  1.00  0.00           H  
+HETATM 1592  H2  HOH B 291       4.324 -10.280   5.134  1.00  0.00           H  
+HETATM 1593 LP1  HOH B 291       4.908 -11.508   5.314  1.00  0.00          EP  
+HETATM 1594 LP2  HOH B 291       4.042 -11.497   4.568  1.00  0.00          EP  
+HETATM 1595  O   HOH B 292       3.694  -9.635  -3.632  1.00  0.00           O  
+HETATM 1596  H1  HOH B 292       4.224  -9.602  -4.428  1.00  0.00           H  
+HETATM 1597  H2  HOH B 292       3.763  -8.756  -3.261  1.00  0.00           H  
+HETATM 1598 LP1  HOH B 292       3.946 -10.112  -3.186  1.00  0.00          EP  
+HETATM 1599 LP2  HOH B 292       3.028  -9.787  -3.785  1.00  0.00          EP  
+HETATM 1600  O   HOH B 293       3.826  -7.169  -2.670  1.00  0.00           O  
+HETATM 1601  H1  HOH B 293       4.687  -6.811  -2.452  1.00  0.00           H  
+HETATM 1602  H2  HOH B 293       3.395  -7.288  -1.825  1.00  0.00           H  
+HETATM 1603 LP1  HOH B 293       3.890  -7.781  -3.004  1.00  0.00          EP  
+HETATM 1604 LP2  HOH B 293       3.467  -6.721  -3.071  1.00  0.00          EP  
+HETATM 1605  O   HOH B 294       4.452 -11.509   7.810  1.00  0.00           O  
+HETATM 1606  H1  HOH B 294       3.762 -11.361   7.163  1.00  0.00           H  
+HETATM 1607  H2  HOH B 294       5.156 -11.931   7.317  1.00  0.00           H  
+HETATM 1608 LP1  HOH B 294       4.224 -11.927   8.323  1.00  0.00          EP  
+HETATM 1609 LP2  HOH B 294       4.670 -10.902   8.082  1.00  0.00          EP  
+HETATM 1610  O   HOH B 295       5.604  -9.379  -5.607  1.00  0.00           O  
+HETATM 1611  H1  HOH B 295       6.297  -9.329  -4.949  1.00  0.00           H  
+HETATM 1612  H2  HOH B 295       5.939  -8.875  -6.348  1.00  0.00           H  
+HETATM 1613 LP1  HOH B 295       5.011  -9.097  -5.364  1.00  0.00          EP  
+HETATM 1614 LP2  HOH B 295       5.486 -10.044  -5.792  1.00  0.00          EP  
+HETATM 1615  O   HOH B 296       9.375  -0.524   3.794  1.00  0.00           O  
+HETATM 1616  H1  HOH B 296       9.537  -0.192   2.911  1.00  0.00           H  
+HETATM 1617  H2  HOH B 296       8.610  -0.036   4.098  1.00  0.00           H  
+HETATM 1618 LP1  HOH B 296       9.926  -0.404   4.209  1.00  0.00          EP  
+HETATM 1619 LP2  HOH B 296       9.240  -1.211   3.779  1.00  0.00          EP  
+HETATM 1620  O   HOH B 297      -9.170   6.429   6.614  1.00  0.00           O  
+HETATM 1621  H1  HOH B 297      -8.924   6.134   7.490  1.00  0.00           H  
+HETATM 1622  H2  HOH B 297     -10.109   6.255   6.556  1.00  0.00           H  
+HETATM 1623 LP1  HOH B 297      -8.821   6.069   6.125  1.00  0.00          EP  
+HETATM 1624 LP2  HOH B 297      -9.040   7.113   6.537  1.00  0.00          EP  
+HETATM 1625  O   HOH B 298       5.046   7.168  -4.285  1.00  0.00           O  
+HETATM 1626  H1  HOH B 298       4.093   7.195  -4.373  1.00  0.00           H  
+HETATM 1627  H2  HOH B 298       5.343   6.670  -5.047  1.00  0.00           H  
+HETATM 1628 LP1  HOH B 298       5.230   6.846  -3.692  1.00  0.00          EP  
+HETATM 1629 LP2  HOH B 298       5.313   7.815  -4.293  1.00  0.00          EP  
+HETATM 1630  O   HOH B 299       7.781   8.770  -7.171  1.00  0.00           O  
+HETATM 1631  H1  HOH B 299       6.901   8.412  -7.056  1.00  0.00           H  
+HETATM 1632  H2  HOH B 299       7.664   9.718  -7.115  1.00  0.00           H  
+HETATM 1633 LP1  HOH B 299       8.042   8.589  -7.795  1.00  0.00          EP  
+HETATM 1634 LP2  HOH B 299       8.208   8.543  -6.665  1.00  0.00          EP  
+HETATM 1635  O   HOH B 300       8.975   8.701   1.855  1.00  0.00           O  
+HETATM 1636  H1  HOH B 300       8.978   8.839   0.908  1.00  0.00           H  
+HETATM 1637  H2  HOH B 300       8.791   7.768   1.961  1.00  0.00           H  
+HETATM 1638 LP1  HOH B 300       8.478   9.088   2.160  1.00  0.00          EP  
+HETATM 1639 LP2  HOH B 300       9.598   8.863   2.130  1.00  0.00          EP  
+HETATM 1640  O   HOH B 301      10.217  10.696  -3.350  1.00  0.00           O  
+HETATM 1641  H1  HOH B 301       9.691   9.903  -3.251  1.00  0.00           H  
+HETATM 1642  H2  HOH B 301       9.985  11.234  -2.593  1.00  0.00           H  
+HETATM 1643 LP1  HOH B 301      10.057  11.026  -3.946  1.00  0.00          EP  
+HETATM 1644 LP2  HOH B 301      10.900  10.543  -3.344  1.00  0.00          EP  
+HETATM 1645  O   HOH B 302      -6.924   9.198   8.989  1.00  0.00           O  
+HETATM 1646  H1  HOH B 302      -7.427   8.994   8.201  1.00  0.00           H  
+HETATM 1647  H2  HOH B 302      -6.931  10.154   9.038  1.00  0.00           H  
+HETATM 1648 LP1  HOH B 302      -6.269   8.958   8.934  1.00  0.00          EP  
+HETATM 1649 LP2  HOH B 302      -7.228   8.919   9.555  1.00  0.00          EP  
+HETATM 1650  O   HOH B 303       8.112   5.832  -2.041  1.00  0.00           O  
+HETATM 1651  H1  HOH B 303       7.191   5.937  -1.801  1.00  0.00           H  
+HETATM 1652  H2  HOH B 303       8.100   5.230  -2.784  1.00  0.00           H  
+HETATM 1653 LP1  HOH B 303       8.477   5.560  -1.508  1.00  0.00          EP  
+HETATM 1654 LP2  HOH B 303       8.391   6.447  -2.225  1.00  0.00          EP  
+HETATM 1655  O   HOH B 304       8.412   9.210  -0.653  1.00  0.00           O  
+HETATM 1656  H1  HOH B 304       7.467   9.072  -0.601  1.00  0.00           H  
+HETATM 1657  H2  HOH B 304       8.684   8.721  -1.429  1.00  0.00           H  
+HETATM 1658 LP1  HOH B 304       8.731   8.963  -0.081  1.00  0.00          EP  
+HETATM 1659 LP2  HOH B 304       8.559   9.891  -0.726  1.00  0.00          EP  
+HETATM 1660  O   HOH B 305       9.488   7.210   4.816  1.00  0.00           O  
+HETATM 1661  H1  HOH B 305       8.876   7.934   4.947  1.00  0.00           H  
+HETATM 1662  H2  HOH B 305       9.204   6.540   5.438  1.00  0.00           H  
+HETATM 1663 LP1  HOH B 305      10.144   7.413   4.953  1.00  0.00          EP  
+HETATM 1664 LP2  HOH B 305       9.451   6.970   4.160  1.00  0.00          EP  
+HETATM 1665  O   HOH B 306       6.558   9.346  -4.200  1.00  0.00           O  
+HETATM 1666  H1  HOH B 306       5.938   8.621  -4.283  1.00  0.00           H  
+HETATM 1667  H2  HOH B 306       7.356   8.942  -3.861  1.00  0.00           H  
+HETATM 1668 LP1  HOH B 306       6.316   9.828  -3.754  1.00  0.00          EP  
+HETATM 1669 LP2  HOH B 306       6.676   9.643  -4.823  1.00  0.00          EP  
+HETATM 1670  O   HOH B 307       9.334   4.619   0.135  1.00  0.00           O  
+HETATM 1671  H1  HOH B 307       9.245   5.214   0.880  1.00  0.00           H  
+HETATM 1672  H2  HOH B 307       8.963   5.103  -0.603  1.00  0.00           H  
+HETATM 1673 LP1  HOH B 307       8.978   4.027   0.248  1.00  0.00          EP  
+HETATM 1674 LP2  HOH B 307      10.007   4.468   0.018  1.00  0.00          EP  
+HETATM 1675  O   HOH B 308       3.996  10.167   5.550  1.00  0.00           O  
+HETATM 1676  H1  HOH B 308       3.936   9.424   4.950  1.00  0.00           H  
+HETATM 1677  H2  HOH B 308       4.067  10.932   4.979  1.00  0.00           H  
+HETATM 1678 LP1  HOH B 308       4.562  10.110   5.958  1.00  0.00          EP  
+HETATM 1679 LP2  HOH B 308       3.423  10.209   5.950  1.00  0.00          EP  
+HETATM 1680  O   HOH B 309     -11.194   4.735   8.944  1.00  0.00           O  
+HETATM 1681  H1  HOH B 309     -11.360   3.793   8.920  1.00  0.00           H  
+HETATM 1682  H2  HOH B 309     -11.846   5.077   9.557  1.00  0.00           H  
+HETATM 1683 LP1  HOH B 309     -11.279   5.018   8.310  1.00  0.00          EP  
+HETATM 1684 LP2  HOH B 309     -10.546   4.866   9.174  1.00  0.00          EP  
+HETATM 1685  O   HOH B 310      -4.581  10.299   4.752  1.00  0.00           O  
+HETATM 1686  H1  HOH B 310      -4.630  10.954   5.448  1.00  0.00           H  
+HETATM 1687  H2  HOH B 310      -3.661  10.035   4.736  1.00  0.00           H  
+HETATM 1688 LP1  HOH B 310      -4.769  10.577   4.137  1.00  0.00          EP  
+HETATM 1689 LP2  HOH B 310      -4.993   9.752   4.897  1.00  0.00          EP  
+HETATM 1690  O   HOH B 311       3.647  10.593 -10.165  1.00  0.00           O  
+HETATM 1691  H1  HOH B 311       3.095   9.880  -9.844  1.00  0.00           H  
+HETATM 1692  H2  HOH B 311       4.535  10.237 -10.147  1.00  0.00           H  
+HETATM 1693 LP1  HOH B 311       3.597  11.153  -9.748  1.00  0.00          EP  
+HETATM 1694 LP2  HOH B 311       3.466  10.772 -10.817  1.00  0.00          EP  
+HETATM 1695  O   HOH B 312       3.172  -5.171   3.642  1.00  0.00           O  
+HETATM 1696  H1  HOH B 312       2.999  -4.958   4.559  1.00  0.00           H  
+HETATM 1697  H2  HOH B 312       2.525  -4.665   3.152  1.00  0.00           H  
+HETATM 1698 LP1  HOH B 312       3.088  -5.857   3.528  1.00  0.00          EP  
+HETATM 1699 LP2  HOH B 312       3.822  -4.983   3.463  1.00  0.00          EP  
+HETATM 1700  O   HOH B 313       8.763   8.119  -3.235  1.00  0.00           O  
+HETATM 1701  H1  HOH B 313       8.628   7.286  -2.782  1.00  0.00           H  
+HETATM 1702  H2  HOH B 313       9.196   7.879  -4.054  1.00  0.00           H  
+HETATM 1703 LP1  HOH B 313       9.170   8.544  -2.855  1.00  0.00          EP  
+HETATM 1704 LP2  HOH B 313       8.151   8.434  -3.361  1.00  0.00          EP  
+HETATM 1705  O   HOH B 314       5.829   8.761  -0.651  1.00  0.00           O  
+HETATM 1706  H1  HOH B 314       5.598   7.920  -1.046  1.00  0.00           H  
+HETATM 1707  H2  HOH B 314       5.482   9.414  -1.258  1.00  0.00           H  
+HETATM 1708 LP1  HOH B 314       6.523   8.824  -0.590  1.00  0.00          EP  
+HETATM 1709 LP2  HOH B 314       5.532   8.827  -0.020  1.00  0.00          EP  
+HETATM 1710  O   HOH B 315     -10.228 -11.120  -4.980  1.00  0.00           O  
+HETATM 1711  H1  HOH B 315     -10.790 -11.892  -5.041  1.00  0.00           H  
+HETATM 1712  H2  HOH B 315      -9.649 -11.303  -4.240  1.00  0.00           H  
+HETATM 1713 LP1  HOH B 315     -10.609 -10.546  -4.860  1.00  0.00          EP  
+HETATM 1714 LP2  HOH B 315      -9.859 -11.036  -5.569  1.00  0.00          EP  
+HETATM 1715  O   HOH B 316       3.640 -10.980  -9.123  1.00  0.00           O  
+HETATM 1716  H1  HOH B 316       3.913 -11.198  -8.232  1.00  0.00           H  
+HETATM 1717  H2  HOH B 316       3.607 -11.822  -9.577  1.00  0.00           H  
+HETATM 1718 LP1  HOH B 316       4.105 -10.553  -9.426  1.00  0.00          EP  
+HETATM 1719 LP2  HOH B 316       3.010 -10.675  -9.121  1.00  0.00          EP  
+HETATM 1720  O   HOH B 317       8.875   8.116  -9.498  1.00  0.00           O  
+HETATM 1721  H1  HOH B 317       9.806   8.306  -9.386  1.00  0.00           H  
+HETATM 1722  H2  HOH B 317       8.480   8.346  -8.657  1.00  0.00           H  
+HETATM 1723 LP1  HOH B 317       8.776   7.437  -9.639  1.00  0.00          EP  
+HETATM 1724 LP2  HOH B 317       8.603   8.503 -10.013  1.00  0.00          EP  
+HETATM 1725  O   HOH B 318     -11.368  10.527  -4.615  1.00  0.00           O  
+HETATM 1726  H1  HOH B 318     -11.661  10.010  -5.365  1.00  0.00           H  
+HETATM 1727  H2  HOH B 318     -12.139  10.592  -4.052  1.00  0.00           H  
+HETATM 1728 LP1  HOH B 318     -11.157  11.162  -4.819  1.00  0.00          EP  
+HETATM 1729 LP2  HOH B 318     -10.845  10.203  -4.281  1.00  0.00          EP  
+HETATM 1730  O   HOH B 319       5.782   7.153  -8.766  1.00  0.00           O  
+HETATM 1731  H1  HOH B 319       4.979   6.850  -9.190  1.00  0.00           H  
+HETATM 1732  H2  HOH B 319       5.856   8.072  -9.019  1.00  0.00           H  
+HETATM 1733 LP1  HOH B 319       6.334   6.788  -8.993  1.00  0.00          EP  
+HETATM 1734 LP2  HOH B 319       5.732   7.091  -8.070  1.00  0.00          EP  
+HETATM 1735  O   HOH B 320       6.173  10.085   7.013  1.00  0.00           O  
+HETATM 1736  H1  HOH B 320       5.982   9.548   7.782  1.00  0.00           H  
+HETATM 1737  H2  HOH B 320       5.360  10.079   6.508  1.00  0.00           H  
+HETATM 1738 LP1  HOH B 320       6.697   9.806   6.641  1.00  0.00          EP  
+HETATM 1739 LP2  HOH B 320       6.343  10.737   7.202  1.00  0.00          EP  
+HETATM 1740  O   HOH B 321       7.501  -8.299   8.363  1.00  0.00           O  
+HETATM 1741  H1  HOH B 321       7.598  -8.449   7.423  1.00  0.00           H  
+HETATM 1742  H2  HOH B 321       6.750  -8.837   8.615  1.00  0.00           H  
+HETATM 1743 LP1  HOH B 321       7.376  -7.623   8.494  1.00  0.00          EP  
+HETATM 1744 LP2  HOH B 321       8.076  -8.501   8.706  1.00  0.00          EP  
+HETATM 1745  O   HOH B 322      -9.183   7.197 -10.649  1.00  0.00           O  
+HETATM 1746  H1  HOH B 322      -9.430   8.041 -10.271  1.00  0.00           H  
+HETATM 1747  H2  HOH B 322      -9.173   7.351 -11.594  1.00  0.00           H  
+HETATM 1748 LP1  HOH B 322      -9.653   6.705 -10.484  1.00  0.00          EP  
+HETATM 1749 LP2  HOH B 322      -8.550   7.000 -10.424  1.00  0.00          EP  
+HETATM 1750  O   HOH B 323       6.194  -9.845  11.670  1.00  0.00           O  
+HETATM 1751  H1  HOH B 323       5.740  -9.705  10.839  1.00  0.00           H  
+HETATM 1752  H2  HOH B 323       7.117  -9.687  11.468  1.00  0.00           H  
+HETATM 1753 LP1  HOH B 323       6.100 -10.501  11.895  1.00  0.00          EP  
+HETATM 1754 LP2  HOH B 323       5.967  -9.396  12.156  1.00  0.00          EP  
+HETATM 1755  O   HOH B 324       9.566   7.596  -5.685  1.00  0.00           O  
+HETATM 1756  H1  HOH B 324       9.518   6.691  -5.991  1.00  0.00           H  
+HETATM 1757  H2  HOH B 324       8.889   8.054  -6.184  1.00  0.00           H  
+HETATM 1758 LP1  HOH B 324      10.197   7.869  -5.817  1.00  0.00          EP  
+HETATM 1759 LP2  HOH B 324       9.435   7.633  -4.998  1.00  0.00          EP  
+HETATM 1760  O   HOH B 325       8.036   9.453   5.290  1.00  0.00           O  
+HETATM 1761  H1  HOH B 325       7.384   9.523   5.987  1.00  0.00           H  
+HETATM 1762  H2  HOH B 325       8.720  10.074   5.537  1.00  0.00           H  
+HETATM 1763 LP1  HOH B 325       7.756   9.626   4.672  1.00  0.00          EP  
+HETATM 1764 LP2  HOH B 325       8.293   8.803   5.255  1.00  0.00          EP  
+HETATM 1765  O   HOH B 326       8.316 -10.500  -7.906  1.00  0.00           O  
+HETATM 1766  H1  HOH B 326       7.761  -9.721  -7.945  1.00  0.00           H  
+HETATM 1767  H2  HOH B 326       8.892 -10.346  -7.156  1.00  0.00           H  
+HETATM 1768 LP1  HOH B 326       8.689 -10.568  -8.494  1.00  0.00          EP  
+HETATM 1769 LP2  HOH B 326       7.929 -11.075  -7.806  1.00  0.00          EP  
+HETATM 1770  O   HOH B 327      -8.154  -9.039   7.371  1.00  0.00           O  
+HETATM 1771  H1  HOH B 327      -7.898  -9.343   8.242  1.00  0.00           H  
+HETATM 1772  H2  HOH B 327      -8.973  -8.563   7.515  1.00  0.00           H  
+HETATM 1773 LP1  HOH B 327      -8.256  -9.581   6.940  1.00  0.00          EP  
+HETATM 1774 LP2  HOH B 327      -7.666  -8.615   7.103  1.00  0.00          EP  
+HETATM 1775  O   HOH B 328     -10.252  -5.795  -9.481  1.00  0.00           O  
+HETATM 1776  H1  HOH B 328     -10.218  -5.008 -10.025  1.00  0.00           H  
+HETATM 1777  H2  HOH B 328      -9.398  -5.824  -9.048  1.00  0.00           H  
+HETATM 1778 LP1  HOH B 328     -10.348  -6.365  -9.876  1.00  0.00          EP  
+HETATM 1779 LP2  HOH B 328     -10.767  -5.748  -9.010  1.00  0.00          EP  
+TER    1780      HOH B 328
+HETATM 1781 Na    NA C   1       1.968   9.986  -1.390  1.00  0.00          Na  
+HETATM 1782 Na    NA C   2      -5.965  -7.867   2.917  1.00  0.00          Na  
+HETATM 1783 Na    NA C   3      -7.977  -8.998   0.259  1.00  0.00          Na  
+HETATM 1784 Na    NA C   4      -4.898   8.187   9.077  1.00  0.00          Na  
+HETATM 1785 Na    NA C   5      -6.503  -7.754   6.490  1.00  0.00          Na  
+HETATM 1786 Na    NA C   6       3.617  -3.455  -4.677  1.00  0.00          Na  
+HETATM 1787 Na    NA C   7       9.065  -2.767   3.619  1.00  0.00          Na  
+HETATM 1788 Na    NA C   8      -8.524  -8.403  -7.725  1.00  0.00          Na  
+HETATM 1789 Cl    CL C   9       1.679   1.733   8.540  1.00  0.00          Cl  
+HETATM 1790 Cl    CL C  10      -4.027   4.212   9.047  1.00  0.00          Cl  
+HETATM 1791 Cl    CL C  11       2.743  -7.604   8.563  1.00  0.00          Cl  
+HETATM 1792 Cl    CL C  12       3.455   3.453  -9.133  1.00  0.00          Cl  
+HETATM 1793 Cl    CL C  13       6.638  -5.663  -1.890  1.00  0.00          Cl  
+HETATM 1794 Cl    CL C  14      -6.207 -10.120  -3.654  1.00  0.00          Cl  
+TER    1795       CL C  14
+END