On Tue, Feb 07, 2012, Olena Dobrovolska wrote:
>
> I have performed a minimization of my protein based on NMR
> restraints. But final output file has lines like this:
>
>
> O ILE 16 -- O HID 17: 4.338 4.110 0.228 1.041 d 135: 0
> Does anybody have a suggesstion where the oxygen atoms come from (I
> expect there protons instead)? I guess this contributes to the energy
> value and distance penalties (which are quite high).
They must be coming from your input NMR restraints in some fashion. If you
add LISTIN=POUT to your run, you will get lots of debugging information about
each restraint. That should help you find out what is happening.
Or, find the atom numbers for O in residues and 17, and look in your restraint
files for those atom numbers. A lot depends on how you creating the DISANG
file in the first place.
....dac
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Received on Tue Feb 07 2012 - 17:00:03 PST
