patches

Patches to add essential features to the CCD.

Module Attributes

ACIDIC_PROTONS

Map from residue name to a list of atom names of abstractable hydrogens.

BASIC_ATOMS

Protonation variants that add an atom to the CCD.

ATOM_NAME_SYNONYMS

Map from residue name and then canonical atom name to a list of synonyms

Functions

fix_caps

Fix "NON-POLYMER" residues so they can be used as caps for peptides.

add_protonation_variants

Add protonation variants from the ACIDIC_PROTONS and BASIC_ATOMS constants.

add_synonyms

Patch a residue definition to include synonyms from ATOM_NAME_SYNONYMS.

disambiguate_alt_ids

CCD patch: put alt atom ids in their own residue definitions if needed

add_disulfide_crosslink

Add a disulfide crosslink to a thiol sulfur atom named "SG".

add_dephosphorylated_5p_terminus

Add a definition representing a dephosphorylated 5' nucleic acid terminus.

set_hop3_leaving

Mark the HOP3 leaving atom in nucleic acid residues as such.

patch_his_sidechain_zwitterion

Patch the histidine side chain so that it is neutral, not zwitterionic.

delete_doubly_deprotonated_arginine

HH12 and HH22 are both acidic, but only one can leave at a time.

add_nh2_leaving_atom

Add the missing leaving atom to the NH3 residue.

strip_linkless_leavers

Set leaving=False on all atoms if res has no linking bond or crosslink.