pdbfixer icon indicating copy to clipboard operation
pdbfixer copied to clipboard

Residues are not recorded correctly

Open Ruibin-Liu opened this issue 3 years ago • 1 comments

An example is 3CBJ chain A. It begins as {'57P': 'PHE', '58P': 'THR', '59P': 'GLU', '60P': 'ASP', '61P':'LEU', '62P':'LYS', '1': 'LEU', '2':'PRO', ...}. P is the insertion code but the residues 57-62 are in the SEQRES record so it's a problem in pdbfixer that the ids will be [58, 60, 62, 64, 66, 68, 7, 8,...], which makes minResidue wrong because pdbfixer uses int type for residue ids. In the end, the residues will begin from residue 7 to end and the added residues in the end will begin at the wrong resid.

Ruibin-Liu avatar Nov 25 '22 17:11 Ruibin-Liu

I don't think I've ever seen a PDB file before where the residue IDs within a single chain weren't even monotonically increasing. How would one match them up to the SEQRES if you can't rely on the residue IDs to indicate sequence?

peastman avatar Nov 28 '22 19:11 peastman