On 25/03/15 22:27, nih\mayerm wrote:
Deal Paul.
Recently I had an unusual case of dual occupancy of a ligand binding site by
two different ligands. I refined this by giving same resids to the two ligands
(here C1 in coordinates below), refining their occupancy (in Phenix) - worked
very well. Older versions of COOT opened this PBD file just fine.
Now, when I open in coot 0.8.1 I get the following error, and file cannot be
opened.
ERROR 42 READ: Duplicate sequence number and insertion code.
LINE #12921
HETATM 8309 N BGLY C 1 9.972 61.351 43.716 0.24 9.17
N
I realize my solution to the dual occupancy issue is a bit of a cludge (of
which I was quite proud!) but I'm now forced to use an older version of coot
when working with these files. Is the change a feature or a bug?
It was a feature that stopped a bug (crash in a ccp4 library IIRC) in
certain atom selections on chains that include duplicate sequence numbers.
It seems that such files happen more often the I had realised and have
since made it a user-setable option:
Add this to your ~/.coot file
(allow-duplicate-sequence-numbers)
It's in the current 0.8.2-pre and and will be in 0.8.2 and later
releases. It's dangerous though.
Paul.
