INCLUDE

SET OUTPUT_CONTROL = 1 0 1 1 1
SET SEQUENCE = 'hERG'
SET ATOM_FILES_DIRECTORY = ./
SET HETATM_IO = off
SET LOOP_MODEL = 'hERG.B99990002.modlr1.pdb'
SET LOOP_STARTING_MODEL = 10
SET LOOP_ENDING_MODEL = 23
SET LOOP_MD_LEVEL = 'refine_4'

CALL ROUTINE = 'loop'

SUBROUTINE ROUTINE = 'select_loop_atoms'
 SET SELECTION_SEARCH = 'SPHERE_SEGMENT', SPHERE_RADIUS = 7

 PICK_ATOMS SELECTION_SEGMENT =  '569:A'  '584:A', SELECTION_STATUS = 'initialize'
 PICK_ATOMS SELECTION_SEGMENT =  '594:A'  '603:A', SELECTION_STATUS = 'add'
 PICK_ATOMS SELECTION_SEGMENT =  '569:B'  '584:B', SELECTION_STATUS = 'add'
 PICK_ATOMS SELECTION_SEGMENT =  '594:B'  '603:B', SELECTION_STATUS = 'add'
 PICK_ATOMS SELECTION_SEGMENT =  '569:C'  '584:C', SELECTION_STATUS = 'add'
 PICK_ATOMS SELECTION_SEGMENT =  '594:C'  '603:C', SELECTION_STATUS = 'add'
 PICK_ATOMS SELECTION_SEGMENT =  '569:D'  '584:D', SELECTION_STATUS = 'add'
 PICK_ATOMS SELECTION_SEGMENT =  '594:D'  '603:D', SELECTION_STATUS = 'add'

RETURN
END_SUBROUTINE

SUBROUTINE ROUTINE = 'special_restraints'
  SET ADD_RESTRAINTS = on
  MAKE_RESTRAINTS RESTRAINT_TYPE = 'ALPHA', RESIDUE_IDS = '585:A' '593:A'
  MAKE_RESTRAINTS RESTRAINT_TYPE = 'ALPHA', RESIDUE_IDS = '604:A' '611:A'
  MAKE_RESTRAINTS RESTRAINT_TYPE = 'ALPHA', RESIDUE_IDS = '585:B' '593:B'
  MAKE_RESTRAINTS RESTRAINT_TYPE = 'ALPHA', RESIDUE_IDS = '604:B' '611:B'
  MAKE_RESTRAINTS RESTRAINT_TYPE = 'ALPHA', RESIDUE_IDS = '585:C' '593:C'
  MAKE_RESTRAINTS RESTRAINT_TYPE = 'ALPHA', RESIDUE_IDS = '604:C' '611:C'
  MAKE_RESTRAINTS RESTRAINT_TYPE = 'ALPHA', RESIDUE_IDS = '585:D' '593:D'
  MAKE_RESTRAINTS RESTRAINT_TYPE = 'ALPHA', RESIDUE_IDS = '604:D' '611:D'

  RETURN
END_SUBROUTINE