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

[Thomas Evangelidis]

Hello again!

@Jaime
Thanks, PyChimera worked great!

@Eric
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?

best,
Thomas


-- 

======================================================================

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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