Dear all,
Some problems occurred when coot was dealing with the element symbol
(columns 77-78) for two Mn2+ ions in the PDB file. Here is the
description:
Coot version: 5.0.2, Mac OS X
Problem trigger:
1) I used Phenix to refine the structure. The element symbols for the
two Mn2+ ions were "Mn" in the generated PDB file.
2) I used PDBSET to rename some chains (not affecting the metal ions).
The element symbols for the two ions became blank.
3) I opened coot to real space fine part of the "PDBSETted"
coordinate, and saved a new PDB. The element symbols now became "M",
which could not be recognized by Phenix.refine and caused an error
when I tried to generate metal restraints. After I manually changed
the "M" to "Mn", phenix.refine performed well.
Is this a bug, or did I do something improperly?
Please advise.
Cheers,
Tiancen
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