Hello,
The lowest energy structures I am getting have different protonation states for a single histidine side-chain. How would one deal with this, since I can't merge all structures into one ensemble. Deleting manually all HD2 or HE2 protons in the pdb files?
Best regards,
Marcel
Marcel Jurk
Leibniz-Institut fuer Molekulare Pharmakologie (FMP)
Solution NMR (AG Schmieder)
Robert-Roessle-Str. 10
13125 Berlin
Germany
eMail: [log in to unmask]
Phone: +49-30-94793223
Fax: +49-30-94793169
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