That seems like exactly what I'm looking for - thanks Tim! Now just need to figure out how to do useful things with that information...
Cheers,
Oliver.
On Wed, 11 Nov 2015 18:12:35 +0100, Tim Gruene <[log in to unmask]> wrote:
>Dear Oliver,
>the mmCIF dictionary contains atom_sites_footnote
>"Data items in the ATOM_SITES_FOOTNOTE category record detailed
> comments about an atom site or a group of atom sites."
>
>This seems to come close what you ask for.
>
>Best,
>Tim
>
>On Wednesday, November 11, 2015 04:48:31 PM Oliver Clarke wrote:
>> Hi all,
>>
>> There has been some discussion recently on the CootBB about the idea of
>> incorporating built-in annotations in a structure, associated with specific
>> residues.
>>
>> I feel like this could be a really helpful addition both for end users of
>> models (e.g the entry author could provide mark-up giving the activity of
>> mutants at a particular position, comments on metal ion coordination,
>> warnings of ambiguity in sequence or rotamer assignment, etc), and to aid
>> collaboration during model building and refinement.
>>
>> I guess this is probably not easily incorporated in a PDB due to limitations
>> of the format, but I wonder does anyone know if this would be possible for
>> mmCIF (or PDBx) files? The idea would be to have REMARKs that are uniquely
>> associated with a particular residue or x,y,z position, and which could
>> therefore be parsed and displayed by Coot, chimera, pymol etc. Preferably
>> such annotations would be persistent - not deleted during refinement by
>> phenix/refmac unless explicitly requested. Thoughts?
>>
>> Cheers,
>> Oliver.
>--
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>Paul Scherrer Institut
>Dr. Tim Gruene
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