Hi,
I vaguely remember that there was some discussion on calculation of the
distances from the structure for pseudo atoms, but I don't remember the
result of it. So my question is probably a repetition of a previous one.
Currently in the constraint table the Structure Value is reported as an
-1/6 average over all hydrogens in a constraint. This makes it
incompatible with Aria1.2/CNS report that uses -1/6 sum as a distance
value, resulting in restraints reported as violated by Analysis but not
by Aria. Would it be possible to introduce an option for using sum or
average as a distance value? I think both options would be useful.
Cheers
Igor
--
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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