[Chimera-users] create automatically all alternative protonation states of protein

Thomas Evangelidis tevang3 at gmail.com
Thu Mar 28 07:11:26 PDT 2019

Hello again!

Thanks, PyChimera worked great!

I wrote a script and posted it to a new thread to avoid confusion with this
one. However, I just spotted a flaw. Is it possible to control to which
oxygen of the carboxylate the proton is added? Ideally, I want to get both
alternative protonations. If not then to flip the resulting carboxylic
group by 180 degrees. Could you give me some hints, please?




Dr Thomas Evangelidis

Research Scientist

IOCB - Institute of Organic Chemistry and Biochemistry of the Czech Academy
of Sciences <https://www.uochb.cz/web/structure/31.html?lang=en>
Prague, Czech Republic
CEITEC - Central European Institute of Technology <https://www.ceitec.eu/>
Brno, Czech Republic

email: tevang3 at gmail.com

website: https://sites.google.com/site/thomasevangelidishomepage/
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