Tim also suggests a snapshot of the Assignment --> NOE Contributions in
the Peak Assignments tab. So it's possible that there is a lower bound
rather than an upper bound violation because of the way the "NOE sum"
works.
Wayne
On Fri, 2 Oct 2009, Wayne Boucher wrote:
> Hello,
>
> We're not quite sure what is going on, can you send us a screen shot (not via
> the mailing list if you don't want)?
>
> Thanks, Wayne
>
> On Fri, 2 Oct 2009, Magnus Kjaergaard wrote:
>
>> 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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