Hello Yuan-- > > Thank you for the update! Now it is not complaining about finding the C atom. > But I think the updated psfGen.py is patching the wrong residue somehow. I > understand that the resid number should correspond to (Pro-1) residue. In my > case the Pro202 is in cis, so I put in resid 201. And I double checked that I > used the following line: > > psfGen.cisPeptide(201) > > However the output structures still have all prolines in trans conformation. I > looked at the logfile, and found the following: >
Thank you very much. You are 100% correct about this, of course. I have updated http:///nmr.cit.nih.gov/xplor-nih/updates/current/psfGen.py with the corrected logic so that the omega *before* the proline is cis. I really should have checked the resulting structures. best regards-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
