Re: [phenixbb] secondary structure restraints helices/helixes proline

I'm sorry, phenix.refine seems to be treating the prolines entirely correctly. Cheers, Morten On 4 May 2012 01:17, Nathaniel Echols wrote:

On Wed, May 2, 2012 at 9:20 AM, Morten Groftehauge wrote:

...

How does phenix.refine handle prolines in helices? When I look in high resolution structures it seems that the carbonyl of the residue four positions before the proline (also in the helix) should be more perpendicular than parallel to the helix. This makes sense since there isn't any nitrogen for it to hydrogen bond to. But when I refine my structure it seems as if phenix.refine is trying to push the carbonyl into parallel position. Am I imagining things? It's not the best data and this is a troublesome region.

Are you using the secondary structure restraints? If so, it is likely a bug - could you please send me the input model (no data necessary for this)?

thanks, Nat _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb

-- Morten K Grøftehauge, PhD Pohl Group Durham University