The heteroatom tag . is missing in the Query of your interest. Please place it at the end of your alignment (i.e., after HSP like this HSP.) in query.On Tue, Apr 15, 2014 at 2:35 PM, James Starlight <jmsstarlight@gmail.com> wrote:_______________________________________________Jameshow it could be fixed and obtain models with the ligands in the positions identical to the templates ?now I'm running script for making models (where ligand should be included from the template and obtain error about atom mismatcheswhere Od_r is the modeled protein and 2rh1 is the template consisted of ligand ('.' in aliugn file)Dear Modeller users!I've followed 1st modeller tutorial making alignment of my target against 1 template (with the inclusion of hetatm from the template). As the result I've obtained the below alignment
>P1;2rh1A
structureX:2rh1.pdb: 29 :A:+283 :A:::-1.00:-1.00
---------DEVWVVGMGIVMS----------LIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGL
AVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWI
VSGLTSFLPIQ-MH--WYRATHQE-----AINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEA
KRQLKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYC-RSPDF
RIAFQELLCL------.*
>P1;od_r
sequence:od_r: : : : ::: 0.00: 0.00
MEGKNLTSISECFLLGFSEQLEEQKPLFGSFLFMYLVTVAGNLLIILVIITDTQLHTPMYFFLANLSLADACFVS
TTVPKMLANIQIQSQAISYSGCLLQLYFFMLFVMLEAFLLAVMAYDCYVAICHPLHYILIMSPGLCIFLVSASWI
MNALHSLLHTLLMNSLSFCANHEIPHFFCDINPLLSLSCTDPFTNELVIFITGGLTGLICVLCLIISYTNVFSTI
LKIPSA-QGKRKAFSTCSSHLSVVSLFFGTSFCVDFSSPSTHSAQKDTVASVMYTV--VTPMLNPFIYSLRNQEI
KSSLRKLIWVRKIHSP-*
from modeller import *
from modeller.automodel import *
# Read in HETATM records from template PDBs
env.io.hetatm = True
env.io.hydrogen= True
# directories for input atom files
env.io.atom_files_directory = ['.', './results']
env = environ()
a = automodel(env, alnfile='result.ali',
knowns='2rh1A', sequence='od_r',
assess_methods=(assess.DOPE,
assess.GA341))
a.starting_model = 1
a.ending_model = 10
a.make()
return f(self.modpt, io.modpt, self.env.libs.modpt, eqvdst)
_modeller.ModellerError: read_te_290E> Number of residues in the alignment and pdb files are different: 283 282 For alignment entry: 1 2rh1A
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--
Lalith Kumar K
Research Associate,
CADD Division,
Dr. Reddy's Institute of Life Sciences (Formerly known as Institute of Life Sciences)
University of Hyderabad Campus
Gachibowli, Hyderabad 500046, India
Tel: +91 9502074040