Hello-
I just wanted to make sure the below script looks correct for telling modeller to make a certain proline (in my case, residue 10) in the cis-conformation.
I've seen a few ways of either doing it directly (as below) or making a constraint file after the fact (or before?).
I tried to use the below script, and I'm not sure if it's doing it correctly (so I wanted to check to see if the script was OK).
Thanks for your input, Doug Kojetin
################################################## model-cis.top ################################################## INCLUDE SET ALNFILE = 'beta4_1be9_align.ali' SET KNOWNS = '1be9' SET SEQUENCE = 'beta4' SET STARTING_MODEL = 10 SET ENDING_MODEL = 15
CALL ROUTINE = 'model'
SUBROUTINE ROUTINE = 'special_restraints' CALL ROUTINE = 'cispeptide', ATOM_IDS1 = 'O:10' 'C:10' 'N:11' 'CA:11',; ATOM_IDS2 = 'CA:10' 'C:10' 'N:11' 'CA:11' RETURN END_SUBROUTINE