- modeller_usage - salilab.org

trouble modeling ligand
by Starr Hazard 18 Jul '07

18 Jul '07

Folks, Awhile back I wanted to get MODELLER 9v1 to place template water molecules into the modeled target sequences. I added "env.io.water = True" to my python script; then in the ali file _temp ERTF/wwwwwww _target ERTY/wwwwwww and incremented the indicated length in fields 3-6 of the structureX line to account for the waters. And all went well. Attempting to generalize to apply to a single ligand, I added "env.io.hetatm = True" to my python script and in the ali file _temp ERTF/. _target ERTY/. The HETATM entries for the ligand ARE in the template PDB file. Modeller refuses to run with this and in the log file it writes that the alignment and the PDB file have different lengths EVEN THOUGH I have incremented the actual length listed in the ALI file StructureX line in fields 3-6. In this particular case, the ligand in the template is covalently attached to a residue but I will want to model non-covalently bound ligands as well.

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DOPE score question
by hori koshii 17 Jul '07

17 Jul '07

Hi all, just a short question to make sure if: the assess_dope method in MODELLER accounts for all atoms when calculating the dope energy profile for each residue? (if so, do you know/think if DOPE may be more accurate than PROSA to some extent since the latter once take into account of the Calpha and/or Cb potential only) Thanks for answering. Good day/night! --------------------------------- Food fight? Enjoy some healthy debate in the Yahoo! Answers Food & Drink Q&A.

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disulphide
by Thijs Beuming 17 Jul '07

17 Jul '07

Hi, I have some problems making a disulphide bridge in MODELLER. Any help would be greatly appreciated. Thanks, Thijs Beuming My script: # Homology modeling by the automodel class from modeller import * # Load standard Modeller classes from modeller.automodel import * # Load the automodel class # 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 176 and 185: self.patch(residue_type='DISU', residues=(self.residues['176'], self.residues ['185'])) log.verbose() # request verbose output env = environ() # create a new MODELLER environment to build this model in # directories for input atom files env.io.atom_files_directory = '~/NTProject2005/NEW_TCA/MODELLER' a = mymodel(env, alnfile = '~/NTProject2005/NEW_TCA/MODELLER/ molpharm.pir', # alignment filename knowns = '2A65-clean', # codes of the templates sequence = 'hNET') # 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 the actual homology modeling The error: Traceback (most recent call last): File "model_hNET_xray2.py", line 26, in ? a.make() # do the actual homology modeling File "/softlib/exe/ia64/pkg/modeller/8v2/dist/modlib/modeller/ automodel/automodel.py", line 100, in make self.homcsr(exit_stage) File "/softlib/exe/ia64/pkg/modeller/8v2/dist/modlib/modeller/ automodel/automodel.py", line 334, in homcsr self.generate_method(self, aln) File "/softlib/exe/ia64/pkg/modeller/8v2/dist/modlib/modeller/ automodel/generate.py", line 24, in transfer_xyz mdl.create_topology(aln) File "/softlib/exe/ia64/pkg/modeller/8v2/dist/modlib/modeller/ automodel/automodel.py", line 483, in create_topology self.special_patches(aln) File "model_hNET_xray2.py", line 10, in special_patches self.patch(residue_type='DISU', residues=(self.residues['176'], File "/softlib/exe/ia64/pkg/modeller/8v2/dist/modlib/modeller/ model.py", line 543, in __getitem__ ret = modutil.handle_seq_indx(self, indx) File "/softlib/exe/ia64/pkg/modeller/8v2/dist/modlib/modeller/util/ modutil.py", line 117, in handle_seq_indx raise TypeError TypeError

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How to optimize a model
by Atila Iamarino 06 Jul '07

06 Jul '07

Dear Ben Webb, Thanks for everything you have been very helpful. I'm trying to include one model I generated in the optimization scrip fro FAQ: from modeller import * from modeller.automodel import * log.verbose() env = environ() a = automodel(env, alnfile='align1.ali', knowns='templ1', sequence='targ1') # Very thorough VTFM optimization: a.library_schedule = autosched.slow a.max_var_iterations = 300 # Very thorough MD optimization: a.md_level = refine.very_slow # Repeat the whole cycle 3-times and do not stop unless obj.func. > 1E6 a.repeat_optimization = 3 a.max_molpdf = 1e6 a.make() How can I do it? And how can I automate it including on this script to optimize only the best model: from modeller import * from modeller.automodel import * log.verbose() env = environ() a = automodel(env, alnfile = '1', knowns = ('2', '3'), sequence = 'bar', 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]) a.make() Thanks again, -- 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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pdb95.fsa
by Bo Yang 06 Jul '07

06 Jul '07

Hello, Modeller: I try to do a search for potentially related sequences of known structure by using the "build_profile.py" from the "command" section of Modeller9v1. But the program complaines that "Cannot open file pdb95.fsa: no such files". I search the Modeller9v1 package, and can't find the file named as "pdb95.fsa". Do you know where can I find the "pdb95.fsa" file? Or is there an alternative file that can be used as the "pdb95.fsa" in the program package? I notice that there is a file called "pdball.pir" from the download section of Modeller. Is this one can be used as a database? If so, how can I change the file format to .fsa? Thank you. I use modeller9v1. Bo --------------------------------- Looking for a deal? Find great prices on flights and hotels with Yahoo! FareChase.

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same values for the models 2
by Atila Iamarino 03 Jul '07

03 Jul '07

Dear Ben Webb, Do you have any example (.py file) of these changes, I can't find any on the examples that came with Modeller. Thanks! -- 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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How to bend a helix?
by "Nadine Töpfer" 03 Jul '07

03 Jul '07

Hi all! I am facing a problem concerning a ringlike alpha-helical structure. My initial crystal-structure has a diameter of 9nm which I want to shrik down to about 7nm, without destroying the helix. Does anybody know how to solve this problem using modeller? thanks -- GMX FreeMail: 1 GB Postfach, 5 E-Mail-Adressen, 10 Free SMS. Alle Infos und kostenlose Anmeldung: http://www.gmx.net/de/go/freemail

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ternary complex in modweb
by James Fethiere 03 Jul '07

03 Jul '07

Hi, I'm trying to generate a model of an interleukine receptor complex using modweb. I have modelled separately 2 of the partners using modweb, and superimposed the models on the the template in pymol. However, modweb cannot find a reliable template of the last partner (which corresponds to a 4 hlx IL). I guess I can use the full ternary complex as a template, but don't see how this can be done within modweb. Any idea? Thanks James

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Same values for the models
by Atila Iamarino 03 Jul '07

03 Jul '07

Hi all, Is there a reason for different runs of the same .py file give exactly the same model, with the same DOPE score and all? Does Modeller make aways the same pathway? thanks very much, -- 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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Help with transfer_xyz method
by Ali Algarrous 02 Jul '07

02 Jul '07

Hello, I have a sequence and a structure aligned in a file in RIP format. Now I want to just copy the coordinates of our structure to our sequence without any changes. I am using transfer-xyz.py but it doesn't copy the coordinates as they are in the structure before or after the loops. Is there a way to transfer the coordinates from structure to sequence as they are? Regards, Ali Algarrous

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