Dear Modeller
I am repeating my question again regarding multi chain modeling, i have been successful in developing two chain alignment by giving model-multichain.py command but when i want to create pentamer model it shows error, can you tell me which py file i can use for it or how i can change this py file given below
# Homology modeling by the automodel class # # Demonstrates how to build multi-chain models, and symmetry restraints # from modeller import * from modeller.automodel import * # Load the automodel class
log.verbose()
# Override the 'special_restraints' and 'user_after_single_model' methods: class MyModel(automodel): def special_restraints(self, aln): # Constrain the A and B chains to be identical (but only restrain # the C-alpha atoms, to reduce the number of interatomic distances # that need to be calculated): s1 = selection(self.chains['A']).only_atom_types('CA') s2 = selection(self.chains['B']).only_atom_types('CA') self.restraints.symmetry.append(symmetry(s1, s2, 1.0)) def user_after_single_model(self): # Report on symmetry violations greater than 1A after building # each model: self.restraints.symmetry.report(1.0)
env = environ() # directories for input atom files env.io.atom_files_directory = ['.', '../atom_files']
# Be sure to use 'MyModel' rather than 'automodel' here! a = MyModel(env, alnfile = 'multchain.ali' , # alignment filename knowns = '3EAM', # codes of the templates sequence = 'hGLR') # code of the target
a.starting_model= 1 # index of the first model a.ending_model = 1 # index of the last model # (determines how many models to calculate) a.make() # do homology modeling model-multichain.py lines 1-37/37 (END)
The above given python is used for dimer to be produce help me generate pentamer structure directly by given any python file.
Regards
On 7/14/11 11:19 PM, MUSTAFA BUGHIO wrote: > I am repeating my question again regarding multi chain modeling, i have > been successful in developing two chain alignment by giving > model-multichain.py command but when i want to create pentamer model it > shows error
There's nothing wrong with your script - it should work fine for modeling any number of chains. You need to fix your alignment - see my answer to the first time you asked this question.
If you want to force all five chains to be symmetric, however, you will need to add additional symmetry restraints. Currently you add a single symmetry restraint between the A and B chains. Since each symmetry restraint restrains a pair of chains, you can simply add additional restraints between A and C, A and D, and A and E.
Ben Webb, Modeller Caretaker
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Modeller Caretaker
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MUSTAFA BUGHIO