I want to add missing residues to a pdb file using modeller without changing
existing coordinates.
I try select the wanted residues with the select_atoms subroutine,
but it seems to me that it changes the coordinates of other residues as
well, not just the ones selected.
Thanks,
Dan
Below is the top file:
##############################################################################
# Modeller script to add missing residues in rhodopsin X-ray structure
#
##############################################################################
SET OUTPUT_CONTROL = 1 1 1 1 1
INCLUDE
# Include the predefined TOP routines
READ_ALIGNMENT FILE = '1HZX-1HZX.ali', ALIGN_CODES = '1HZXA'
'1HZXA2'
SET ALNFILE = '1HZX-1HZX.ali' #
alignment filename
SET KNOWNS = '1HZXA'
# codes of the templates
SET SEQUENCE = '1HZXA2'
# code of the target
SET ATOM_FILES_DIRECTORY = './:../atom_files' # directories for input
atom files
DESCRIBE
##############################################################################
# Thorough homology modelling by the MODELLER TOP routine 'model'.
# Initial model read from file and not from template
SET OUTPUT = 'LONG'
SET STARTING_MODEL = 1
SET ENDING_MODEL = 1
###############
# Do modeling #
###############
CALL ROUTINE = 'very_fast'
# prepare for extremely fast optimization
CALL ROUTINE = 'model' # do homology
modelling
##############################################################################
##############################################################################
# Select missing loop coordinates for modelling
SUBROUTINE ROUTINE = 'select_atoms'
# Missing segment 235-241
PICK_ATOMS SELECTION_SEGMENT = '236:' '240:', SELECTION_SEARCH
= 'segment',;
SELECTION_STATUS = 'initialize'
# Missing segment 330-334
PICK_ATOMS SELECTION_SEGMENT = '331:' '333:', SELECTION_STATUS
= 'add'
RETURN
END_SUBROUTINE
##############################################################################
-- Dan Thomas Major (at Dr. B. Fischer's lab) Bar-Ilan University Ramat-Gan, Israel Phone: 972-3-5317785 Fax: 972-3-5348730