I put together a simple perl script to take WHATIF optimal hydrogen
bonds from a known structure and generate refmac or cns restraints. You
can limit it to backbone or all h-bonds.
Refmac:
http://hood.icmb.utexas.edu/~paul/ccp4_hbond
CNS:
http://hood.icmb.utexas.edu/~paul/cns_hbond
Phil Evans wrote:
> Does anyone have a good way of imposing secondary structure restraints
> in a low resolution refinement?
>
> I've done this in the past as hydrogen bond distance restraints within
> helices, input to refmac as "LINK"s , with the list generated with a
> little program and certain amount of pain
>
> refmac now accepts an explicit list of external restraints, as does
> phenix.refine, but I'm looking for a way of generating these lists for
> quite a large structure without too much hackery, perhaps from a
> hydrogen-bond or secondary structure assignment program. Helices are
> reasonably straightforward (I can see how to do them from eg DSSP), but
> sheets are more complicated.
>
> Any suggestions? I'm sure that someone must have done this
>
> Phil
>
--
Paul Paukstelis, Ph.D.
Research Associate
Institute for Cellular and Molecular Biology
The University of Texas at Austin
P: 512-471-4778, F: 512-232-3420
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