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.
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