I am a new user of Coot and I ran into problems with the regularize option
that I cannot figure out. My model consists of 4 fragments that came out of
Resolve. I noticed that the 5 C-terminal residues should actually be
connected between 2 fragments in the middle of the molecule. So, I
renumbered the C-terminal resiudes so that they would fit into the sequence
at the correct position. The geometry does not look too bad for connecting
these residues in their new environment. But if I try to regularize the
border region between the renumbered residues and the surrounding molecule
it doesn't work. I think the program still thinks the renumbered residues
are at the C-terminus.
Error message
click on 2 atoms (in the same molecule)
(0) N /1/chainid=""/77/LYS, occ: 1 with B-factor: 9.99 element: N at
(8.724,45.734,24.316) : 0.118271
(0) N /1/chainid=""/81/ALA, occ: 1 with B-factor: 12.25 element: N at
(9.137,40.656,20.993) : 0.14991
regularize: molecule 0 atom index 412 to 2106
DEBUG:: check_dictionary_for_residues returns OK!
INFO:: 218 residues selected for refined and flanking residues
WARNING:: Hit heuristic fencepost! Too many residues to refine
FYI: 218 > 20 (which is your current maximum).
Use (set-refine-max-residues 40) to increase limit
No restraints: regularize()
What do I need to change the place the C-terminal residues in the middle of
the molecule somewhere?
Thanks
Ursula
