Deal Paul.
Recently I had an unusual case of dual occupancy of a ligand binding site by
two different ligands. I refined this by giving same resids to the two ligands
(here C1 in coordinates below), refining their occupancy (in Phenix) - worked
very well. Older versions of COOT opened this PBD file just fine.
Now, when I open in coot 0.8.1 I get the following error, and file cannot be
opened.
ERROR 42 READ: Duplicate sequence number and insertion code.
LINE #12921
HETATM 8309 N BGLY C 1 9.972 61.351 43.716 0.24 9.17
N
I realize my solution to the dual occupancy issue is a bit of a cludge (of
which I was quite proud!) but I'm now forced to use an older version of coot
when working with these files. Is the change a feature or a bug?
Mark
HETATM 8296 N AALA C 1 10.005 61.460 43.689 0.76 9.91 N
HETATM 8297 CA AALA C 1 8.938 60.469 43.989 0.76 10.45 C
HETATM 8298 CB AALA C 1 9.508 59.082 43.900 0.76 9.90 C
HETATM 8299 C AALA C 1 8.352 60.720 45.369 0.76 8.99 C
HETATM 8300 O AALA C 1 8.861 61.602 46.082 0.76 8.58 O
HETATM 8301 OXTAALA C 1 7.365 60.072 45.773 0.76 7.74 O
HETATM 8302 H1 AALA C 1 10.225 61.407 42.828 0.76 11.89 H
HETATM 8303 H2 AALA C 1 9.708 62.279 43.869 0.76 11.89 H
HETATM 8304 H3 AALA C 1 10.720 61.286 44.189 0.76 11.89 H
HETATM 8305 HA AALA C 1 8.227 60.552 43.334 0.76 12.55 H
HETATM 8306 HB1AALA C 1 8.808 58.440 44.097 0.76 11.88 H
HETATM 8307 HB2AALA C 1 9.848 58.937 43.003 0.76 11.88 H
HETATM 8308 HB3AALA C 1 10.228 58.995 44.545 0.76 11.88 H
HETATM 8309 N BGLY C 1 9.972 61.351 43.716 0.24 9.17 N
HETATM 8310 CA BGLY C 1 8.908 60.406 44.161 0.24 8.67 C
HETATM 8311 C BGLY C 1 8.387 60.749 45.541 0.24 9.01 C
HETATM 8312 O BGLY C 1 8.955 61.602 46.228 0.24 7.55 O
HETATM 8313 OXTBGLY C 1 7.389 60.187 46.002 0.24 9.49 O
HETATM 8314 H1 BGLY C 1 10.152 61.211 42.855 0.24 11.01 H
HETATM 8315 H2 BGLY C 1 9.692 62.188 43.828 0.24 11.01 H
HETATM 8316 H3 BGLY C 1 10.708 61.217 44.198 0.24 11.01 H
HETATM 8317 HA2BGLY C 1 8.167 60.433 43.535 0.24 10.41 H
HETATM 8318 HA3BGLY C 1 9.263 59.503 44.180 0.24 10.41 H
