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Commit 63955548 authored by Peter Eastman's avatar Peter Eastman
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Added some PDB residue and atom synonyms used by Tinker

parent d5b80604
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wrappers/python/simtk/openmm/app/data/pdbNames.xml
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......@@ -116,7 +116,7 @@
<Atom name="HB3" alt1="HB1" alt2="1HB" alt3="3HB"/>
<Atom name="HE1" alt1="HNE"/>
</Residue>
<Residue name="HIS" type="Protein" alt1="HSP" alt2="HSH" alt3="HIP" alt4="HIH" alt5="HID" alt6="HIE">
<Residue name="HIS" type="Protein" alt1="HSP" alt2="HSH" alt3="HIP" alt4="HIH" alt5="HID" alt6="HIE" alt7="HSD">
<Atom name="HB2" alt1="2HB"/>
<Atom name="HB3" alt1="HB1" alt2="1HB" alt3="3HB"/>
<Atom name="HD1" alt1="HND" alt2="HND1"/>
......@@ -269,8 +269,8 @@
<Atom name="H72" alt1="2H5M"/>
<Atom name="H73" alt1="3H5M"/>
</Residue>
<Residue name="HOH" alt1="H20" alt2="WAT" alt3="SOL">
<Atom name="O" alt1="OW"/>
<Residue name="HOH" alt1="H20" alt2="WAT" alt3="SOL" alt4="TIP3">
<Atom name="O" alt1="OW" alt2="OH2"/>
<Atom name="H1" alt1="HW1"/>
<Atom name="H2" alt1="HW2"/>
</Residue>
......
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