Hi Daniel, To rename that hydrogen from HD2 to HD21 in ChimeraX, you could do it with command: setattr :asn@hd2 atom name HD21 I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco
On Apr 24, 2020, at 12:55 AM, Tristan Croll <tic20@cam.ac.uk> wrote:
It’s the naming. Phenix is absolutely strict in its rule that atom names must match their CCD templates. AddH doesn’t use the templates, so in general outside of protein and nucleic acids the hydrogen names won’t be acceptable to Phenix. For now it’s best to just save a file without hydrogens:
sel ~H save file.pdb sel true
I have a tool mostly ready to correct residues against their template... will try to make it ready for the next ISOLDE release.
— Tristan
On 24 Apr 2020, at 08:47, Daniel Asarnow <asarnow@msg.ucsf.edu> wrote:
Hi, Seems like with NAG glycans the addh result is incompatible with phenix real space refinement. It's easy enough to fix by deleting HD2 - the offending hydrogen - manually.
I was wondering if anyone had an opinion about this, before I report a phenix bug.
Error looks like:
Number of atoms with unknown nonbonded energy type symbols: 5 "ATOM 2629 HD2 ASN A 362 .*. H "
(4 more similar lines).
Best, -da