Seems like a very good solution. Should make things consistent
independently on the program used for structure calculations. I would be
keen to have it in Analysis.
Igor
Wim Vranken wrote:
>Hi all,
>
>I happen to already have a piece of code that does an analysis of
>prochiral violations (ala AQUA) based on the r-6 sum in an ensemble of
>structures. It was using this as part of the RECOORD project and it never
>made it to the GUI stage, but if people think this is what's needed we can
>look into it.
>
>Basically, it will swap resonances that are 'stereospecific' (i.e.
>directly assigned to a atom) if the swapped state has a lower violation in
>a specified fraction of the structures in the ensemble (default is 0.75),
>or if the current state has a large violation (settable, but currently
>1.00 angstrom) in a fraction (settable, currently 0.5) of the structures
>(and not in the swapped state), or if the current state has a very large
>violation (settable, currently 2.00 angstrom) in any of the structures
>(and not in the swapped state). This works well and gives just about the
>same results as what Jurgen Doreleijers is using at BMRB, except that I do
>not use an 'NOE energy'.
>
>When looking at a particular prochiral, it will also take the lowest
>possible violation if the constraint is to another swappable prochiral (so
>it does not assume a particular state for other prochirals). Not sure if
>this is the best way - this behaviour should probably be settable as well.
>
>In any case, it shouldn't be too difficult to modify the script to also
>give you AQUA-like info on which stereospecific assignment is best for a
>given non-stereospecifically assigned prochiral.
>
>
>Wim
>
>
--
Dr. Igor Barsukov
Biological NMR Centre,
University of Leicester
PO Box 138,
University Road,
Henry Wellcome Building,
Leicester LE1 9HN
UK
E-mail: [log in to unmask]
Tel: +44 (0)116 229 7098
FAX: +44 (0)116 229 7053
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