Dear Xiao Lei, hi Paul,
unless you have data from neutron diffraction, isn't this simply flipping
around the imidazole head by 180 degrees? That's something Coot can do.
Best regards,
Tim
On Wednesday, September 13, 2017 7:40:11 AM CEST Paul Emsley wrote:
> I don't think that that's what Xiao Lei means.
>
> I think that Xiao Lei refers to the problem of assignment of rotamer,
> tautomer and ionisation state described here:
>
> https://www.chemcomp.com/journal/proton.htm
>
> Coot can't do that
>
> (yet).
>
> Regards,
>
> Paul.
>
> On 13/09/2017 02:27, Murpholino Peligro wrote:
> > Not sure if coot, but maybe molprobity can help.
> > http://molprobity.biochem.duke.edu/help/reduce_guide/reduce_guide.html
> >
> > 2017-09-12 19:10 GMT-05:00 Xiao Lei <[log in to unmask]
<mailto:[log in to unmask]>>:
> > Dear All,
> >
> > Can I correct protonation state in His side chain in Coot?
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