On 13/06/2026 16:11, Chip Lesburg wrote:
In Coot 1.3.1 on MacOS 15.7.7, I noticed that the Rotamer validation
graph seems to show problems with many sidechains when there are
hydrogens present, but not so much without hydrogens. [...]
Upon closer inspection, it seems that many of the “bad rotamers” that
appear in the presence of hydrogens are actually alanines. This seems
interesting.
Yes, ALA and GLY as it turns out. There was a mismatch in the code about
what to do in these cases, now they are filtered out.
Fixed in cd89727e5a0b350c2de08e226ee5226cdecf6511
Paul.
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