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 <[email protected] <mailto:[email protected]>>: > > Dear All, > > > > Can I correct protonation state in His side chain in Coot? -- -- Paul Scherrer Institut Dr. Tim Gruene - persoenlich - Principal Investigator Biology and Chemistry OFLC/104 CH-5232 Villigen PSI Phone: +41 (0)56 310 5297 GPG Key ID = A46BEE1A
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