[phenixbb] norleucine (NLE) restraints

[Nigel Moriarty]

Dan

The problem is that NLE restraints file is a legacy from the v2 PDB atom
names. I have attached a restraints file that I created using

phenix.elbow --chemical_component=NLE

I will update the restraints library in Phenix.


Cheers

Nigel

---
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov

On Mon, Dec 1, 2014 at 1:19 PM, Joel Tyndall <joel.tyndall at otago.ac.nz>
wrote:

>  Do you need to define links to define the bonds?
>
>
>
> *From:* phenixbb-bounces at phenix-online.org [mailto:
> phenixbb-bounces at phenix-online.org] *On Behalf Of *Daniel Keedy
> *Sent:* Tuesday, 2 December 2014 8:10 a.m.
> *To:* phenixbb at phenix-online.org
> *Subject:* [phenixbb] norleucine (NLE) restraints
>
>
>
> 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
>
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
>
>
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