Tim, On Thu, 2012-06-07 at 09:18 +0200, Tim Gruene wrote: > - in general, rather than your specific case, I consider it bad > practice to not split the full side chain but restrict the multiple > conformation to a single atom. Maybe this is the reason coot does not > offer this option.
I agree. While I have no evidence to support this, I have the same feeling that sometimes the alternate conformer cannot quite comply with the density unless the backbone is allowed to split too. One way to deal with this would be to verify at the very end of the refinement if some alternate atoms are placed close enough so that a single conformation will suffice, but the question is what distance cutoff to use. > You can still do it with a single line edit of the PDB file and adding > 'A' to the first CE. Absolutely. You just exposed how much we all have been spoiled by coot (sam-atom-in, anyone?) :) Cheers, Ed. -- Coot verendus est
