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ReliaSolve / Molprobity2

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Load 4rby.pdb to see if I can load it into my CCTBX programs; let Ken know #131

Closed russell-taylor closed 3 years ago

russell-taylor commented 3 years ago

Otherwise, continue to figure out how to be able to load these files.

russell-taylor commented 3 years ago

@Joymaker I cannot load this into my programs; I get the same error you do about unknown nonbonded energy type symbols. There are 23 unknown ones, and there are 23 atoms in the 2SG structure in the file, which clearly points to that as the problem. When I remove that residue, the file loads okay.

The approach we talked about yesterday of doing a selection that removes HETAM records after loading but before running restraints on the model should sidestep this issue and make it possible to load this and similar files.