[phenixbb] norleucine (NLE) restraints

1 Dec 2014

      Hi everybody,

First-time poster!  I'm trying to re-refine 2f4k.pdb, but phenix.refine
chokes on the non-standard norleucine (NLE) amino acid.  I've tried
phenix.elbow and phenix.ready_set using different version of PHENIX, with
the NLE cards as either HETATM or ATOM, all to no avail.  SHELX was used to
refine the structure originally, but I'd like to use PHENIX to re-refine
it.  Any ideas on how to define these restraints?

Daniel Keedy
James Fraser Lab
UCSF