Hi everybody...
I'm comparing a NOE list to a structure using the "Restraints and
Violations" menu.
The problems is that Analysis flags a lot of restraints as violated that
clearly aren't violated in the structure. This seems to stem from the way
non-stereo specific atoms are treated, where as far as I can see it is
flagged as violated if just one of the possible atom combinations is outside
the restraint bounds, even though the "Struc Value" is well inside the bounds.
Is this a correct interpretation and if so is that the way it is intended to
work? (I would think it would be more useful to have it appear as violated,
only if none of the possible atom combinations were within the bounds).
Magnus
Uni. of Copenhagen/The Scripps Research Institute
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