Hello,
Tim says:
As long as the His variant with the most atoms is entered into Analysis
you can probably load both types of structure (some coords will be missing
for the lost H+), but making an ensemble is another matter (atoms must be
the same - a PDB rule not just us).
You could have a different ensemble for each state, and yes deleting the
extra atoms would probably work.
Wayne
On Fri, 5 Aug 2011, Marcel Jurk wrote:
> 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]
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