jjheadd at lbl.gov
Fri Mar 9 20:33:52 PST 2012
Thanks for clarifying, I see now what needs to be added to the PDB header.
I'll add that functionality for when torsion NCS restraints are used.
On Fri, Mar 9, 2012 at 8:20 PM, Rajesh kumar <ccp4_sc at hotmail.com> wrote:
> Dear Pavel,
> With global type, it's written to header but with torsion angle nothing is
> added to pdb though log file suggests about applying NSC. Except the user
> nobody will know about the ncs.
> Sent from my iPhone
> On Mar 9, 2012, at 10:10 PM, "Pavel Afonine" <pafonine at lbl.gov> wrote:
> > Hi Jeff,
> >> This is a great point. There should probably be NCS output in the PDB
> > yes, it's definitely good to have, but can we really say more than
> something like:
> > REMARK 3 NCS RESTRAINTS: TYPE TORSION
> > ?
> >> > 2. What is difference between NCS type, global and torsion angle, and
> when they are preferred over the other?
> >> Global NCS uses Cartesian-based restraints, which force the matching
> chains to be identical.
> > Just a minor correction: what you described are NCS *constraints*, and
> we don't have them in phenix.refine yet. NCS restraints force the
> coordinates and B-factors (residual B-factors if TLS is used) of NCS
> related copies to be *similar* (but not necessarily identical). The degree
> of similarity is determined by a parameter, and this parameter cannot be
> set such that NCS restraints become NCS constraints.
> > All the best,
> > Pavel
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