Hi folks, I am looking at some of the examples provided in the supplementary material, and in particular inclusion of user specified restraints. My question is (i) how are these restraints obtained, (ii) what do the numbers (i.e. RESTRAINT_PARAMETERS)actually refer to. I've looked at the manual but am not much the wiser. Here's the script: -------------------------------------------------------------------------------- INCLUDE SET OUTPUT_CONTROL = 1 1 1 1 1 SET ATOM_FILES_DIRECTORY = '/usr/users/hanlon/Modeller/modeller6v1/atom_files' SET ALNFILE = 'TvLDH-4mdh-1emd_ed.ali' SET KNOWNS = '4mdhA' '1emd_ed' SET SEQUENCE = 'TvLDH' SET STARTING_MODEL = 1 SET ENDING_MODEL = 5 SET HETATM_IO = on CALL ROUTINE = 'model'
SUBROUTINE ROUTINE = 'special_restraints' #ADD_RESTRAINT ATOM_IDS = 'NH1:161' 'O1A:335',; # RESTRAINT_PARAMETERS = 2 1 1 22 2 2 0 3.5 0.1 #ADD_RESTRAINT ATOM_IDS = 'NH2:161' 'O1B:335',; # RESTRAINT_PARAMETERS = 2 1 1 22 2 2 0 3.5 0.1 #ADD_RESTRAINT ATOM_IDS = 'NE2:186' 'O2:335',; # RESTRAINT_PARAMETERS = 2 1 1 22 2 2 0 3.5 0.1 ADD_RESTRAINT ATOM_IDS = 'NH1:161' 'O1A:334',; RESTRAINT_PARAMETERS = 2 1 1 22 2 2 0 3.5 0.1 ADD_RESTRAINT ATOM_IDS = 'NH2:161' 'O1B:334',; RESTRAINT_PARAMETERS = 2 1 1 22 2 2 0 3.5 0.1 ADD_RESTRAINT ATOM_IDS = 'NE2:186' 'O2:334',; RESTRAINT_PARAMETERS = 2 1 1 22 2 2 0 3.5 0.1
RETURN END_SUBROUTINE --------------------------------------------------------------------------------] Any help much appreciated,
Mike