Open seb124 opened 1 year ago
Hi. I can't seem to reproduce this issue running a new PyMOL instance with this script:
from pymol import cmd
cmd.fetch("5D38")
cmd.wizard("mutagenesis")
cmd.do("refresh_wizard")
cmd.get_wizard().set_mode("TRP")
cmd.get_wizard().do_select("A/154/")
print(cmd.count_states())
generates 8 instead of 9. I also had to modify the selection string to A/154/
since A/154
(without the trailing slash) did not seem to pick up the atoms
When loading the PDB 5D38 into the PyMOL GUI and using the mutagenesis wizard to mutate ARG 154 to TRP, the GUI displays 8 possible rotamers:
However, when I attempt the same mutagenesis using the Python pymol2 package's cmd functions:
I get:
Which contains a different total number of rotamers and a different lowest strain (25.20 for the pymol2 cmd vs. 35.56 for the GUI).
For comparison, here are all the rotamers for the pymol2 package: