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Dear Tim， Thank you very much for the suggestions! Flip did the work 😀 Thank you all. On Wed, Sep 13, 2017 at 12:34 AM, Tim Gruene <[log in to unmask]> wrote: > 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? > -- > -- > 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 > >