On Fri, Aug 13, 2010 at 10:02 AM, Nigel Moriarty
To get a restraints file, if you have the non-standard amino acid in the model PDB, you can do several different things depending on you needs. Using eLBOW directly
phenix.elbow --residue NSA model.pdb phenix.elbow --do-all model.pdb
FYI, in the GUI, this is equivalent to running eLBOW with these parameters: Chemical file input: model.pdb Residue selection in PDB file: NSA I am working on documentation today, so I will try to add something about generating restraints in the GUI. You can also get a similar results from ReadySet!
phenix.ready_set model.pdb
. . . which can be automatically run from the toolbar button in phenix.refine, and will automatically add the resulting CIF file to the input list when finished. -Nat