[phenixbb] dihedral restraints problem with alternate conformations
Benoît Masquida
b.masquida at ibmc-cnrs.unistra.fr
Sun Jun 24 23:49:51 PDT 2012
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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