I think this slipped by on the coronation break and I didn't get to see
it until recently.
So... for the record then...
On 10/05/2023 17:23, Karl Herbine wrote:
I am relatively new to model building in coot.
Belated welcome.
I am having trouble finding the correct fitting for the ligand APC (in
Monomer library) which is a non-hydrolyzable analog of ATP. I place the ligand
and manually fit it into the correct density, however, when I use any of the
Ligand functions (IE, jigglefit ligand, find ligands, etc.) nothing changes.
I am a bit confused. If you have already fit the ligand correctly into
the density, then jiggle fit or find ligands won't find a better solution.
I am quite unsure how to validate this fitting such that torsions and
restraints are correct. Are there any tutorials out there on how to do this? I
cannot seem to find any.
Ligand -> Display Ligand Distortions will colour the bonds, angle and
chiral centres with a colour ramp green to red (read means more than 3
esds from the target value).
Ligand -> Tabulate Ligand Distortions will list the bond, angle, chiral
and plane restraints distortions.
I haven't written a tutorial for this - that is a good idea.
Paul.
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