[phenixbb] dihedral restraints problem with alternate conformations

[Nigel Moriarty]

Ben

Can you send me the inputs directly? In the meantime, can you also try
the attached restraints file for MES.

Nigel

NB. Any files sent to me will be held in strictest confidence.


On Sun, Jun 24, 2012 at 11:49 PM, Benoît Masquida
<b.masquida at ibmc-cnrs.unistra.fr> wrote:
> I am having an issue refining 2 superimposed MES molecules A and B
> (morpholino ethane sulfonic acid, buffer seen in the density). phenix.refine
> works fine up to the end where it crashes because of the following error:
>
> Duplicate dihedral restraints:
>   tor id: var_10
>   residue: MES, conformer "A"
>   atoms:
>     "HETATM 3993  O1 AMES T   1 .*.     O  "
>     "HETATM 3994  C2 AMES T   1 .*.     C  "
>     "HETATM 3995  C3 AMES T   1 .*.     C  "
>     "HETATM 3996  N4 AMES T   1 .*.     N+1"
>
>
> I can't see where is the conflict since all atoms have distinct labels and I
> provided the CIF file generated with phenix.elbow. What should I change to
> circumvent this problem?
>
> Thanks
>
> Ben
>
>
>
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-- 
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov
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