Subject: [modeller_usage] Problems with cis proline
From: Eva María Priego <>
Date: Wed, 21 Sep 2005 16:46:53 +0200
Dear all,
I need to build models of a protien with a disulphide bond beetween
monomers, four cis Proline and an aditional helix. I am using Modller 7v7.
This is the top file I have used:
INCLUDE
SET ATOM_FILES_DIRECTORY ='/home/evamaria/CTLA-4/Dimer/Model9/'
SET PDB_EXT = '.pdb'
SET SEQUENCE = 'CTLA4-D'
SET STARTING_MODEL = 1
SET ENDING_MODEL = 40
SET DEVIATION = 4.0
SET KNOWNS = '1i8lc' '1i8ld' '1i85cd' '1ah1a' '1ah1b'
SET HETATM_IO = off
SET WATER_IO = off
SET HYDROGEN_IO = off
SET ALIGNMENT_FORMAT = 'PIR'
SET ALNFILE ='CTLA4-D.ali'
CALL ROUTINE = 'model'
STOP
SUBROUTINE ROUTINE = 'special_restraints'
SET ADD_RESTRAINTS = 'on'
MAKE_RESTRAINTS RESTRAINT_TYPE = 'alpha', RESIDUE_IDS = '127:' '149:'
MAKE_RESTRAINTS RESTRAINT_TYPE = 'alpha', RESIDUE_IDS = '284:' '306:'
RETURN
END_SUBROUTINE
SUBROUTINE ROUTINE = 'special_patches'
PATCH RESIDUE_TYPE = 'DISU', RESIDUE_IDS = '122:' '279:'
RETURN
END_SUBROUTINE
SUBROUTINE ROUTINE = 'special_restraints'
The problem is the models obtained don't fit this script, I mean, none of
them have the alpha helix and none have the four correct cis proline( or
have more residues in cis) but they have the disulphide bond.What am I
doing wrong?.