Dear Modeller's users
I want to add a helix restraint to some residues in each monomer of my homodimer model, I followed the example given in Modeller 9v8 Manual but It gives me the following error (Is it a residue numbering problem?):
KeyError: 'No such residue: 29:'
This is my alignment file, which worked well without adding the helix restraint:
>P1; TCP15_dimer2
sequence:TCP15_dimer2:::::::0.00:0.00
-KDRHTKVEGRGRRIRMPAMCAARVFQLTRELGHKSDGE-----------TIEWLLQQAE
P-AVIAA-----
/
-KDRHTKVEGRGRRIRMPAMCAARVFQLTRELGHKSDGE-----------TIEWLLQQAE
P-AVIAA-----
/
..................
/
..................
*
>P1; 1nlw_D_E
structureX:1nlw_D_E:503:D:819:J:::-1.00:-1.00
-RSTHNEMEKN-RRAHLRLSLE-KLKGL-----------VPLGPDSSRHTTL-SLLTKAK
LHIKKLE-----
/
--AHHNALERK-RRDHIKDSFH-SLRDS-----------VPSLQ-GEKASRA-QILDKAT
EYIQYMRR----
/
.................. <--- DNA chain 1
/
.................. <---DNA chain 2
*
This is the script I used:
from modeller import *
from modeller.automodel import * # Load the automodel class
log.verbose()
env = environ()
# directories for input atom files
env.io.atom_files_directory = ['.', '../atom_files']
# Read in HETATM records from template PDBs
env.io.hetatm = True <---- This is added because my model also include a small DNA molecule
class MyModel(automodel):
def special_restraints(self, aln):
rsr = self.restraints
at = self.atoms
# Residues restraints for the first monomer:
rsr.add(secondary_structure.alpha(self.residue_range('29:', '32:')))
rsr.add(secondary_structure.alpha(self.residue_range('38:', '39:')))
# Residues restraints for the second monomer:
rsr.add(secondary_structure.alpha(self.residue_range('111:', '114:')))
rsr.add(secondary_structure.alpha(self.residue_range('121:', '122:')))
a = MyModel(env,
alnfile = 'alignment_2.ali' , # alignment filename
knowns = '1nlw_D_E' , # codes of the templates
sequence = 'TCP15_dimer2') # code of the target
a.starting_model= 1 # index of the first model
a.ending_model = 5 # index of the last model
# (determines how many models to calculate)
a.make() # do homology modeling
Any suggestion will be appreciated
--
Sergio Garay
Dr. en Ciencias Biológicas
Facultad de Bioquimica y Cs. Biológicas
Universidad Nacional del Litoral
Santa Fe - Argentina
C.C. 242 - Ciudad Universitaria - C.P. S3000ZAA
Argentina
Ph. +54 (342) 4575-213
Fax. +54 (342) 4575-221