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Hi,
I want to use modeller to mutate the
selected residues and obtain multiply models. But modeller usually give just one
model.
Then would you tell me how to redesign the
python to generate multiply models? Here is the script that I have used to
generate the mutant.
Thanks in advance!
Jian
# Example for: selection.mutate()
from modeller import *
env = environ()
env.libs.topology.read(file='$(LIB)/top_heav.lib')
env.libs.parameters.read(file='$(LIB)/par.lib')
code = "t_str.pdb"
aln = alignment(env)
mdl = model(env, file=code)
aln.append_model(mdl, atom_files=code, align_codes=code)
sel_1 = selection(mdl.residues["40:A"])
sel_1.mutate(residue_type="SER")
aln.append_model(mdl, align_codes="1fas-1")
mdl.clear_topology()
mdl.generate_topology(aln['1fas-1'])
mdl.transfer_xyz(aln)
mdl.build(initialize_xyz=False, build_method='INTERNAL_COORDINATES')
mdl.write(file="4lyzT40S_S91V.pdb")
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