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Computational Crystallography Toolbox
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Reduce2 run in 5NLQ produces conflicting angle restraints #278

Closed russell-taylor closed 9 months ago

russell-taylor commented 9 months ago

When running the command: mmtbx.reduce2 add_flip_movers=True output.overwrite=True 5nlq.pdb

                      ----------Adding Hydrogens----------

Sorry: Conflicting angle restraints:
  1. definition from: residue: HIC%NH3, conformer "A"
  2. definition from: residue: HIC%NH3, conformer "A"
  atoms:
    "HETATM   13  H2  HIC A   1 .*.     H  "
    "HETATM    1  N   HIC A   1 .*.     N  "
    "HETATM    2  CA  HIC A   1 .*.     C  "
russell-taylor commented 9 months ago

Nigel reports that this turned up a fundamental issue that should be solved in a day or two.

nwmoriarty commented 9 months ago

This should be corrected for all amino acids (this was an issue because the non-standard AA was at the N terminal) in the GeoStd.

russell-taylor commented 9 months ago

Works as of commit d57fe7eed2540734b8b2e84049d6848776bcd71f of geostd.