[phenixbb] Wrong stereochemical restraint of Hyp

Pavel Afonine pafonine at lbl.gov
Mon Mar 7 11:22:41 PST 2016


thanks for letting us know. Could you please send us the PDB file and 
correct CIF file? Please send files to me and Nigel (not all list).


On 3/7/16 10:44, YANG HAI wrote:
> Dear Phenix Developers,
> I was refining a structure containing L-hydroproline (HYP) and it 
> looks like that the dictionary for HYP in Phenix has the wrong 
> stereochemical restraint. I modeled as L-hydroxylproline (trans) but 
> the phenix.refine always flipped the hydroxyl group and ended up as 
> L-allo-hydroxylproline (cis).
> I created a .cif file and the issue is resolved, but it would be nice 
> if the restraint can be fixed in the next version of Phenix.
> Thanks a lot
> Yang Hai
> Department of Chemistry,
> University of Pennsylvnia
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