[phenixbb] dihedral error
sabine.schneider at cup.uni-muenchen.de
Thu Aug 7 23:35:54 PDT 2008
I had that once too with a cif-file from Prodrg. In my case the problem
was that in the cif-dictionary two different torsion angles where
defined for the same four atoms. Deleting one of the definitions of the
torsion angles in the cif file solved the problem. This also solved the
problem of the ligand falling appart in real space refinement in coot.
Folmer Fredslund wrote:
> Dear Simon
> 2008/8/7 Simon Kolstoe <s.kolstoe at ucl.ac.uk>:
>> phenix.refine keeps on stopping with the error:
>> AssertionError: Conflicting dihedral restraints:
>> tor id: var_002
>> 1. definition from: residue: DRG, conformer A
>> 2. definition from: residue: DRG, conformer A
>> " CB DRG A 500 "
>> " OG1 DRG A 500 "
>> " PAL DRG A 500 "
>> " OAF DRG A 500 "
>> It is for a phospho-threonine residue whose dictionary I made in
>> PRODRG. I've tried all the different charge states of the phosphate
>> however phenix gives the same error every time. Any ideas?
> I guess you could try and use the naming from a phospho-threonine residue?
> try having a look at HIC-Up, a phosphothreonine is tpo
> to start a search
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