> 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.
To clarify, even though the structural value in the table is an NOE
average, the violation analysis uses an NOE sum. So hopefully you can get
consistent information from the Analysis violations.
I will add in the option to switch calculation types for the structural
value, but for technical reasons it will have to wait until the next
release...
T.
-------------------------------------------------------------------------------
Dr Tim Stevens Email: [log in to unmask]
Department of Biochemistry [log in to unmask]
University of Cambridge Phone: +44 1223 766018 (office)
80 Tennis Court Road +44 7816 338275 (mobile)
Old Addenbrooke's Site +44 1223 364613 (home)
Cambridge CB2 1GA WWWeb: http://www.bio.cam.ac.uk/~tjs23
United Kingdom http://www.pantonia.co.uk
-------------------------------------------------------------------------------
------ +NH3CH(CH(CH3)OH)C(O)NHCH(CH(CH3)CH2CH3)C(O)NHCH(CH2CH2SCH3)CO2- -------
-------------------------------------------------------------------------------
|