I am doing protein-protein docking. To limit myself to a particular docking site I use the following site constraint:
SiteConstraint CA 521A S FLAT_HARMONIC 0 1 5
This works perfectly fine, and I'm getting poses only around the residue 521A.
Later on, I decided to restrict my poses to only the ones that have a particular
aminoacid contact between chain A and S. I changed the constraint file to:
AtomPair CA 521A CA 13S HARMONIC 6.23 2.0
what I'm getting now is the following error message:
error in constraint (no such atom in pose!) AtomPair 521 218795944098 218795944098 func: 13S
Am I doing something obviously wrong?
Thanks for help