> also as far as I can tell the constraint list is still using r-6 avg rather
> than r-6 sum for eg
>
> 38Hg1a - 40Hd*
>
> (individual distances: -> Hd1 2.797, -> Hd2 5.622
> restraint upper limit = 3, listed 'struc value' = 3.13 ie viol of .13, but
> r-6 sum would give a value less than 2.797 and therefore no violatioin)
In the current version the NOE sum is used on the whole.
What I have not yet added however is the ability to resolve ambiguous
prochiral possibilities 'a' and 'b' based upon structural
information, i.e. 38Hg1a means either 38Hg12 or 38Hg13, but not both.
Coming soon, together with ensemble handling...
T.
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Dr Tim Stevens Email: [log in to unmask]
Department of Biochemistry [log in to unmask]
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