qp.protonate.fix

Fix protonation errors in metal coordination sites.

Functions

add_hydrogen_CSO	Add hydrogens to cysteine sulfenic acid (CSO) residues.
adjust_activesites	Deprotonate metal-coordinating residues incorrectly protonated by Protoss.
clean_occupancy	Resolve partial occupancy conflicts by selecting a self-consistent coordinate set.
fix_OXT	Fix corrupted C-terminal OXT atoms by reflecting their coordinates.
flip_coordinated_HIS	Flip a histidine imidazole ring to orient nitrogen toward a metal.
partial_res_info	Format a residue's partial occupancy information as a human-readable string.
res_priority	Compute a priority score for a residue during partial occupancy resolution.