[phenixbb] Missing sanity check of duplicate resids within one chain?

Schubert, Carsten [JRDUS] CSCHUBER at its.jnj.com
Tue Aug 26 14:51:48 PDT 2014


this is a bit of an esoteric issue I just stumbled over, but I'd like to flag this up anyhow.

For some reason (most likely boneheaded error on my side) I wound up with duplicate resids for two ion-atoms:


HETATM 9325 CL    CL S   1      10.578  23.153  35.662  1.00 75.71          Cl1-

HETATM 9326 CL    CL S   2      -6.546  32.210  31.507  1.00 80.31          Cl1-

HETATM 9327 CL    CL S   3      21.899  28.037  25.883  1.00 86.22          Cl1-

HETATM 9328  K     K S   3       7.259  -0.149  19.530  1.00 91.09           K1+


Phenix (1.9-1692) seemingly happily accepted the input and proceeded with refinement and validation. After upgrading my coot installation to the latest build the error was flagged.  I think this sort of mistake should have at least been flagged in the validation stage or is this out of scope for phenix?


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