Hi there,
I am aware that the way Analysis handles violations is still fairly
experimental and since it doesn't support ensembles still a bit
meaningless anyway. Nevertheless I try to understand how things like the
problem depicted below can occur. I have a constraint for 6A, the
calculated distances are ~4.9A (NOE sum) and ~5.0A (min Dist). Analysis
reports a violation of 0.7A that it could only derive if it takes the
HE2-HA distance (from a Ha-Hea assignment).
Since Xplor-NIH doesn't think this is violated I think this is a case
where there is something going on within Analysis that should probably
made more transparent to the users...
Anyway in my opinion the assignment software should be faithful to the
ways the structure calculation software handles this, since there is no
way to enforce restraints that don't come up as violated during the
calculations.
Or is there a better explanation?
Christoph
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Dr. Christoph Brockmann
Division of Structural Studies
MRC Laboratory of Molecular Biology
Hills Road
Cambridge, CB2 2QH
phone: +44-1223-40-2261 or +44-1223-40-2068
e-mail: [log in to unmask]
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