- modeller_usage - salilab.org

modweb
by James Fethiere 05 Jun '07

05 Jun '07

Hi, is there a way to tell modweb to use a specific pdb as template instead of the one he finds by itself. Thanks james

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model-multiple.py error
by Eeson Rajendra 05 Jun '07

05 Jun '07

Hi there I am building a structure from 12 high-resolution crystal structures of high (>75%) sequence homology. When I run model-multiple.py I get the following error: ******************* >mod9v1 model- multiple.py 'import site' failed; use -v for traceback Traceback (most recent call last): File "model-multiple.py", line 35, in ? a.make() # do the actual homology modeling File "C:\Program Files\Modeller9v1\modlib\modeller\automodel\automodel.py", li ne 108, in make self.homcsr(exit_stage) File "C:\Program Files\Modeller9v1\modlib\modeller\automodel\automodel.py", li ne 403, in homcsr aln = self.read_alignment() File "C:\Program Files\Modeller9v1\modlib\modeller\automodel\automodel.py", li ne 397, in read_alignment aln.append(file=self.alnfile, align_codes=self.knowns+[self.sequence]) File "C:\Program Files\Modeller9v1\modlib\modeller\alignment.py", line 76, in append io=io.modpt, libs=self.env.libs.modpt, File "C:\Program Files\Modeller9v1\modlib\modeller\io_data.py", line 35, in __ get_modpt self.atom_files_directory) TypeError: in method 'set_io_data', argument 5 of type 'char const *' ********************************* Any help would be appreciated! Best regards, Eeson -- Eeson Rajendra

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help--model-segment.py
by jinlian05＠lzu.cn 04 Jun '07

04 Jun '07

Hi: My target protein is GPCR, I use bovin rhodopsin as template.And, I alignment the transmenbrane regions between template and target protein.I build model using the fllowing scripts: from modeller import * from modeller.automodel import * log.verbose() class mymodel(automodel): def select_atoms(self): return selection(self.residue_range('37:A','63:A'), self.residue_range('74:A','96:A'), self.residue_range('111:A','133:A'), self.residue_range('153:A','173:A'), self.residue_range('203:A','224:A'), self.residue_range('250:A','274:A'), self.residue_range('287:A','308:A')) env=environ() env.io.atoms_files_directory='./:../atom_files' env.edat.nonbonded_sel_atoms=2 a=mymodel(env, alnfile='1u19-tm.ali', knowns='1u19', sequence='mrg-tm') a.starting_model=1 a.ending_model=1 a.make() But there are some errors: Traceback (most recent call last): File "selection.py", line 23, in ? a.make() File "/usr/lib/modeller9v1/modlib/modeller/automodel/automodel.py", line 118, in make atmsel = self._check_select_atoms() File "/usr/lib/modeller9v1/modlib/modeller/automodel/automodel.py", line 483, in _check_select_atoms atmsel = self.select_atoms() File "selection.py", line 6, in select_atoms return selection(self.residue_range('37:A','63:A'), File "/usr/lib/modeller9v1/modlib/modeller/coordinates.py", line 64, in residue_range start = self.residues[start]._num File "/usr/lib/modeller9v1/modlib/modeller/coordinates.py", line 165, in __getitem__ (self.offset, self.length, self.suffix)) File "/usr/lib/modeller9v1/modlib/modeller/util/modutil.py", line 76, in handle_seq_indx int_indx = lookup_func(*args) File "/usr/lib/modeller9v1/modlib/modeller/coordinates.py", line 50, in _indxres raise KeyError, ("No such residue: %s" % indx) KeyError: 'No such residue: 37:A' How to repair the script? The following is alignment file: >P1;1u19 structureX:1u19: 1 :A:+348 :A:undefined:undefined:-1.00:-1.00 MNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQ--- FSMLAAYMFLLIMLGFPINFLTLYVTV QHKKLRTPLN --YILLNLAVADLFMVFGGFTTTLY TSLHGYFVFGPTGC-- NLEG--FFATLGGEIALWSLVVLAI ---ERYVVVCKPMSNFRFGENH --AIMGVAFTWVMALACAAPPLV GWSRYIPEGMQCSCGIDYYTPHEETNNES FVIYMFVVHFIIPLI---VIFFCYG QLVFTVKEAAAQQQESATTQKAEKE VTRMVIIMVIAFLICWLPYAGVAFY ----IFTHQGSDFGPI- FMTIPAFFAKTSAVYNPVIYIM- -------MNKQFRNCMVTTLCCGKNP-LGDDEASTTVSKTETSQVAPA* >P1;mrg-tm sequence:mrg-tm: : : : ::: 0.00: 0.00 --------------------------------------- LS-LTVLTCIVSLVGLTGNAVVLWLLG ---------- FSIYILNLAAADFLFLSGRLIYSL- ---------------- ILYPVMMFSYFAG-LSFLSAV---- --------------------- HLSAVVCVLLWALSLLRS---IL ----------------------------- FITVAWLIFLCVVLCGSSLVLLI-- ------------------------- -YVTILLTVLVFLLCGLPF-GIQFF ----------------- LVSI--FLSALNSSANPIIYFFV ------------------------------------------------* thank you very much!

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help--model-segment.py
by jinlian05＠lzu.cn 03 Jun '07

03 Jun '07

Hi: I want to use a part structure of template which belongs GPCR family. I write 'model-segment.py' scripts to model, the following is the scripts: from modeller import * log.verbose() class mymodel(automodel): def selection_atoms(self): self.pick_atoms(selection_segment=('37:A','63:A'), selection_search='segment',pick_atoms_set=1, res_types='all',atom_types='all', selection_from='all',selection_status='initialize') self.pick_atoms(selection_segment=('74:A','96:A'), selection_search='segment',pick_atoms_set=2, res_types='all',atom_types='all', selection_from='all',selection_status='initialize') self.pick_atoms(selection_segment=('111:A','133:A'), selection_search='segment',pick_atoms_set=3, res_types='all',atom_types='all', selection_from='all',selection_status='initialize') self.pick_atoms(selection_segment=('153:A','173:A'), selection_search='segment',pick_atoms_set=4, res_types='all',atom_types='all', selection_from='all',selection_status='initialize') self.pick_atoms(selection_segment=('203:A','224:A'), selection_search='segment',pick_atoms_set=5, res_types='all',atom_types='all', selection_from='all',selection_status='initialize') self.pick_atoms(selection_segment=('250:A','274:A'), selection_search='segment',pick_atoms_set=6, res_types='all',atom_types='all', selection_from='all',selection_status='initialize') self.pick_atoms(selection_segment=('287:A','308:A'), selection_search='segment',pick_atoms_set=7, res_types='all',atom_types='all', selection_from='all',selection_status='initialize') env=environ() env.io.atom_files_directory='./:../atom_files' env.edat.nonbonded_sel_atoms=2 a=mymodel(env, alnfile='1u19-tm.ali', knows='1u19', sequence='mrg-tm') a.starting_model=1 a.ending_model=1 a.make() But when I run the mod9v1, there appears some errors: Traceback (most recent call last): File "model-segment.py", line 3, in ? class mymodel(automodel): NameError: name 'automodel' is not define How to define the 'automodel', please? thanks a lot!!

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a question about add hidrogen
by Atila Iamarino 01 Jun '07

01 Jun '07

Hi there, I have this py file to include disulfide bonds: from modeller import * from modeller.automodel import * class mymodel(automodel): def special_patches(self, aln): self.patch(residue_type='DISU', residues=(self.residues['85:B'],self.residues['111:B'])) log.verbose() env = environ() a = mymodel(env, alnfile = 'multiple.ali', knowns = ('1', '2'), sequence = '3', assess_methods=(assess.DOPE, assess.GA341)) a.starting_model= 1 a.ending_model = 10 a.make() # Get a list of all successfully built models from a.outputs ok_models = filter(lambda x: x['failure'] is None, a.outputs) # Rank the models by DOPE score key = 'DOPE score' ok_models.sort(lambda a,b: cmp(a[key], b[key])) # Get top model m = ok_models[0] print "Top model: %s (DOPE score %.3f)" % (m['name'], m[key]) I want to include hidrogens to the protein and a substrate that's on one of the templates to make a simulated annealing. And by the way, modeller does not make simmulated annealing wrigth? -- Atila Iamarino L.E.M.B. - Laboratory of Molecular Evolution and Bioinformatics Av. Prof. Lineu Prestes, 1734 - USP (University of SÃ£o Paulo) - ICB Zip: 05508-000 Phone: +55 11 30917290 / +55 11 30918453

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Model with ligand from template
by hori koshii 31 May '07

31 May '07

Hello all, I have some doubt on modelling with ligand and need your help. I have go over the tutorial on ligand but still I am not able to create my own. I would like to include the ligand from the template pdb for the the models. In my case, the substrate is cellotetraose (4 glucose units). Should one or four dots (....) to be added at the end of the alignment? My other question in how do you build the alignment file (ali)? Do you simply add the dots to the alignment file or is there any tricks? (I am wondering do we need to modify the PDB file to include the BLK or HETATOM, and then create the ali?) When I tried to simply add the dots to the ali file and ran the script to build the model, I got error with the structures not being recognized and it complained about the sequence length. Please kindly give us some advice or share with me your own precious experience if you've already done the same thing. Thank you so much! Sincerely yours, Jas --------------------------------- Get the Yahoo! toolbar and be alerted to new email wherever you're surfing.

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difficult modelling example
by James Fethiere 31 May '07

31 May '07

Hi, I'm trying to reproduce the example for difficult modelling using the genThreader for alignment. This part works fine, and I get a model with ~28% id. Now, how do I get the alignment file from genthreader ready for modeller. There is a nice example but it does not say how one gets from html to the .ali file. Thank you James

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to build a structure from CA coordinate
by Lixia Jin 31 May '07

31 May '07

I ave a pdb file with only CA coodinate. In order to get a complete strutur I used MDELLER to builld a model. However, the CA atomes were shifted a bit in the model. How can I fix those CA atoms when I build a model? thanks!

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residue selection
by Lixia Jin 30 May '07

30 May '07

I have two chains in my model: A chain has 324 residues. I want to modify only part of chain A (193-249) and chain B. How do I select the residues? Thanks!

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define residues
by Lixia Jin 30 May '07

30 May '07

When I use: self.patch(residue_type='DISU', residues=(self.residues['199'], self.residues['205'])) it works. When I use: self.patch(residue_type='DISU', residues=(self.residues ['199:G'], self.residues ['205:G'])) it gives me error information: KeyError: 'No such residue: 199:G' What might be wrong? Thanks! ------ Atila Iamarino wrote: > I'm interested in modeling a protein forcing disulfide bridges but my > protein has two chains. How do I set the residue in the .py file? > > # Redefine the special_patches routine to include the additional disulfides > # (this routine is empty by default): > class mymodel(automodel): > def special_patches(self, aln): > # A disulfide between residues 8 and 45: > self.patch(residue_type='DISU', residues=(self.residues['8'], > self.residues['45'])) That's straightforward - just include a chain ID (see http://salilab.org/modeller/9v1/manual/node153.html) For example, self.patch(residue_type='DISU', residues=(self.residues['8:A'], self.residues['45:A'])) Ben Webb, Modeller Caretaker

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