AddH: treat UNK as truncated amino acid

[Tristan Croll]

Since UNK is used as a placeholder for "unknown amino acid residue", it would be great if AddH would treat it in the same way it currently treats truncated amino acids (i.e. not add hydrogens to the last sidechain carbon - CB or CG depending on where the authors decided to extend it to). That would allow ISOLDE to work automagically - I have special parameterisations for these.

[pett]

Probably would have to add the condition that the UNK is part of a polymer chain. Lots of non-RCSB PDB files use UNK for any non-standard ligand.

Might do the same kind of thing for 'N' (unknown nucleic acid).

[Tristan Croll]

Fair point - even though they’re not supposed to! Unknown ligands *should* be UNL, I believe.
 

 

[pett]

Okay, implemented.