patches
Patches to add essential features to the CCD.
Module Attributes
Map from residue name to a list of atom names of abstractable hydrogens. |
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Protonation variants that add an atom to the CCD. |
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Map from residue name and then canonical atom name to a list of synonyms |
Functions
Fix |
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Add protonation variants from the ACIDIC_PROTONS and BASIC_ATOMS constants. |
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Patch a residue definition to include synonyms from |
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CCD patch: put alt atom ids in their own residue definitions if needed |
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Add a disulfide crosslink to a thiol sulfur atom named "SG". |
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Add a definition representing a dephosphorylated 5' nucleic acid terminus. |
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Mark the HOP3 leaving atom in nucleic acid residues as such. |
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Patch the histidine side chain so that it is neutral, not zwitterionic. |
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HH12 and HH22 are both acidic, but only one can leave at a time. |
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Add the missing leaving atom to the NH3 residue. |
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Set |