- modeller_usage - salilab.org

Re: [modeller_usage] Fwd: Modelling of Chimeric protein
by flavio seixas 10 Dec '12

10 Dec '12

Hi James! I am glad to help. The easier way to include hetatoms to model is to treat them as BLK, with the single letter code "."(dot) In the alignment file, put "." at the position of your hetatms, eg: aaaaaaaa---------.- (dot refers to hetatm of the first template) --------bbbbbbbbb-. (dot refers to hetatm of the second template) ccccccccccccccccc.. (model with hetatm of both templates) To make your life easier, renumber the templates sequentially. E.g., renumber the first template from 1 to 200 (hetatm is 401) and the second from 201 to 400 (hetatm is 402). The hetatm of the first and second templates must be renumbered as they will appear in the final model (as alignment above). Do not forget to put in your script file: # Read in HETATM records from template PDBs env.io.hetatm = True See http://salilab.org/modeller/manual/node18.html for details. Regards, Flavio --- On Mon, 12/10/12, James Starlight <jmsstarlight(a)gmail.com> wrote: > From: James Starlight <jmsstarlight(a)gmail.com> > Subject: Re: [modeller_usage] Fwd: Modelling of Chimeric protein > To: "flavio seixas" <oivalf_nix(a)yahoo.com> > Date: Monday, December 10, 2012, 6:33 PM > Hi, Flavio! > > Thanks for advises! I've used Nedit and exactly the problem > was in the > incorrect alignment of y input data. With the corrections > the modeler > produced very good models. > > Could you also tell me about possible options to include > HETATM groups > from templates to the model? > > E.g both of my templates have two HETATM groups; from GFP > protein its > chromophore group which is covalently bonded to the > polypeptide chain > (like retinal in rhodopsin or HEM in globins) of that > protein. > from the second globular domain- its small cyclic GMP > molecule which > is the diffusive ligand of that protein. > > In the final model I'd like to include both of the groups > from both of > the templates (chromophore to the GFP part as well as cGMP > to the > interior of the second protein). > > By the way should I define chromophore group as the part of > the first > (gfp) as well as 3rd (output fussed chimera) sequence or > there is > another way to its inclusion ? > > Thanks for help again, > > James > > 2012/12/10, flavio seixas <oivalf_nix(a)yahoo.com>: > > Hi James, > > > > Modeller results are reproducible. I see you are > producing just one model. > > Each time you run your script, it will produce the same > model with the same > > error. > > > > Try to run more models and compare them. Try at least > 100. I usually > > produces 1000 and select the best by modeller dope > score and procheck > > evaluation. > > > > First of all, try to correct your alignment file. > > > > Your alignment file still incorrect (see attached). I > see that in your file, > > the sequences are: > > > > > > aaaaaa------* > > ----bbbbbbb* > > ccccccccccccccc* > > > > > > All sequences must have the same length! > > > > Maybe this is a problem with your text editor. Try to > use Nedit (for linux). > > This editor does not have limits for number of columns > and does not break > > the lines. > > > > I suggest you use Uniprot tab for alignment > (www.uniprot.org) > > > > You can display the alignment in fasta or pir format. > > > > regards, > > > > Flavio > > > > > > > > > > --- On Mon, 12/10/12, James Starlight <jmsstarlight(a)gmail.com> > wrote: > > > >> From: James Starlight <jmsstarlight(a)gmail.com> > >> Subject: Re: [modeller_usage] Fwd: Modelling of > Chimeric protein > >> To: "flavio seixas" <oivalf_nix(a)yahoo.com> > >> Date: Monday, December 10, 2012, 7:26 AM > >> Flavio, > >> > >> below you could find my script as well as new > alignment > >> file. That > >> inpud data produces still wrong result in the > conformation > >> of second > >> template > >> > >> # Homology modeling with multiple templates > >> from modeller import * > >> # Load standard Modeller classes > >> from modeller.automodel import * # Load the > >> automodel class > >> > >> 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 = ['.', > '../atom_files'] > >> > >> a = automodel(env, > >> > >> alnfile = 'align-multiple.ali', # alignment > filename > >> > >> knowns = ('1gfl', '3u10'), > >> # codes of the templates > >> sequence = > >> 'seq') > >> # code of the target > >> automodel.initial_malign3d= True > >> 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 > >> > >> > >> >P1;1gfl > >> structureX:1gfl:1 ::238 : :::-1.00:-1.00 > >> > ASKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFSYGVQCFSRYPDHMKRHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITHGMDELYK---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------* > >> > >> >P1;3u10 > >> structureN:3u10:470 :A:671 : :A::-1.00:-1.00 > >> > --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------DSSRRQYQEKYKQVEQYMSFHKLPADFRQKIHDYYEHRYQGKMFDEDSILGELNGPLREEIVNFNCRKLVASM > >> > PLFANADPNFVTAMLTKLKFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKEMKLSDGSYFGEICLLTRGRRTASV > >> RADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVAIDRLDRIGKKNSILL* > >> > >> >P1;seq > >> sequence:seq: : : > >> : ::: 0.00: 0.00 > >> > ASKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFSYGVQCFSRYPDHMKRHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITHGMDELYKDSSRRQYQEKYKQVEQYMSFHKLPADFRQKIHDYYEHRYQGKMFDEDSILGELNGPLREEIVNFNCRKLVASMPLFANADPNFVTAMLTKLKFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKEMKLSDGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVAIDRLDRIGKKNSILLH* > >> > >> > >> by the way do you know any web servers for > produccing such > >> multiple > >> ali files for modeller input like > >> aaaa---- > >> ----bbbb > >> > >> for protein aaaabbbb > >> ? > >> > >> ( the above file I've done manually) > >> > >> James > >> > >> > >> 2012/12/9, flavio seixas <oivalf_nix(a)yahoo.com>: > >> > Hi James. > >> > > >> > Maybe if you post your script, it becomes more > easier > >> to help. > >> > > >> > But, from your post I can see that the lenght > of your > >> target and sequence > >> > alignment are not equal. > >> > > >> > See from http://salilab.org/modeller/9.10/manual/node21.html > >> > > >> > that the differences in the lenght are filled > with "-" > >> > > >> > Maybe you should check this. > >> > > >> > Regards, > >> > > >> > Flavio > >> > > >> > > >> > --- On Sun, 12/9/12, James Starlight <jmsstarlight(a)gmail.com> > >> wrote: > >> > > >> >> From: James Starlight <jmsstarlight(a)gmail.com> > >> >> Subject: Re: [modeller_usage] Fwd: > Modelling of > >> Chimeric protein > >> >> To: "flavio seixas" <oivalf_nix(a)yahoo.com> > >> >> Date: Sunday, December 9, 2012, 6:23 PM > >> >> Hi Flavio! > >> >> > >> >> In the align-multiple.ali file > >> >> structureN:3u10:470 ::203 : > :::-1.00:-1.00 > >> >> 470 is the number of first residue (in pdb > file) > >> and 203 is > >> >> the length > >> >> of the sequence of that protein > >> >> > >> >> I have superimpose both of the templates > and locate > >> them in > >> >> the > >> >> desired location in the initial pdb's > templates. > >> >> > >> >> > >> >> Is there any string that I should add to > my script > >> ? > >> >> ( that example I have used > >> >> http://salilab.org/modeller/9.10/manual/node21.html ) > >> >> > >> >> Also I've added the string > >> automodel.initial_malign3d= True > >> >> but there were no difference in the output > modell > >> >> > >> >> James > >> >> > >> >> 2012/12/9, flavio seixas <oivalf_nix(a)yahoo.com>: > >> >> > Hi James, > >> >> > > >> >> > I have 2 suggestions. > >> >> > > >> >> > 1) The alignment file of your second > template > >> is set: > >> >> >> >P1;3u10 > >> >> >> structureN:3u10:470 ::203 : > >> :::-1.00:-1.00 > >> >> > > >> >> > I think the correct must be (first > residie to > >> last > >> >> residue): > >> >> >> >P1;3u10 > >> >> >> structureN:3u10:203 ::470 : > >> :::-1.00:-1.00 > >> >> > > >> >> > > >> >> > 2) Did you put both templates in the > same > >> coordinated > >> >> system? I mean, did > >> >> > you superpose (Secondary Strucuture > Match > >> supermpose) > >> >> both the templates in > >> >> > a way that generated models will > reflect the > >> template > >> >> structure? > >> >> > > >> >> > Regards > >> >> > > >> >> > Flavio > >> >> > > >> >> > --- On Sun, 12/9/12, James Starlight > <jmsstarlight(a)gmail.com> > >> >> wrote: > >> >> > > >> >> >> From: James Starlight <jmsstarlight(a)gmail.com> > >> >> >> Subject: [modeller_usage] Fwd: > Modelling > >> of > >> >> Chimeric protein > >> >> >> To: "modeller_usage" <modeller_usage(a)salilab.org>, > >> >> "Modeller Caretaker" > >> >> >> <modeller-care(a)salilab.org> > >> >> >> Date: Sunday, December 9, 2012, > 11:25 AM > >> >> >> Dear Modeler Users! > >> >> >> > >> >> >> > >> >> >> Recently I've done my chimeric > protein > >> based on > >> >> two > >> >> >> different > >> >> >> templates in accordance to the > >> >> >> http://salilab.org/modeller/9.10/FAQ.html#1 > >> >> >> > >> >> >> using that script > >> >> >> http://salilab.org/modeller/9.10/manual/node21.html > >> >> >> > >> >> >> below the alignment of my > templates as > >> well as > >> >> sequence > >> >> >> > >> >> >> >P1;1gfl > >> >> >> structureX:1gfl:1 ::238 : > >> :::-1.00:-1.00 > >> >> >> > >> >> > >> > ASKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFSYGVQCFSRYPDHMKRHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITHGMDELYK---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------* > >> >> >> > >> >> >> >P1;3u10 > >> >> >> structureN:3u10:470 ::203 : > >> :::-1.00:-1.00 > >> >> >> > >> >> > >> > --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------DSSRRQYQEKYKQVEQYMSFHKLPADFRQKIHDYYEHRYQGKMFDEDSILGELNGPLREEIVNFNCRKLVASMPLFANADPNFVTAMLTKLKFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKEMKLSDGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVAIDRLDRIGKKNSILL.* > >> >> >> > >> >> >> >P1;seq > >> >> >> sequence:seq: : : > >> >> >> : ::: 0.00: 0.00 > >> >> >> > >> >> > >> > ASKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFSYGVQCFSRYPDHMKRHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITHGMDELYKDSSRRQYQEKYKQVEQYMSFHKLPADFRQKIHDYYEHRYQGKMFDEDSILGELNGPLREEIVNFNCRKLVASMPLFANADPNFVTAMLTKLKFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKEMKLSDGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVAIDRLDRIGKKNSILLH* > >> >> >> > >> >> >> > >> >> >> As the result I've obtain model > where > >> first > >> >> template ( > >> >> >> beta-can GFP) > >> >> >> was in correct form but the > conformation > >> of the > >> >> second > >> >> >> protein was > >> >> >> differ from the used template ( > pdb id > >> 3u10). > >> >> >> > >> >> >> > >> >> >> Could you tell me why my model > was so > >> distorted and > >> >> how I > >> >> >> can improve > >> >> >> it further? > >> >> >> > >> >> >> Thanks for help > >> >> >> > >> >> >> James > >> >> >> > >> >> >> 2012/8/8, Modeller Caretaker > <modeller-care(a)salilab.org>: > >> >> >> > On 8/8/12 6:27 AM, James > Starlight > >> wrote: > >> >> >> >> I want to model chimeric > protein > >> which > >> >> consist of > >> >> >> two fussed proteins > >> >> >> >> ( tail to head fussion C > to N > >> termi). > >> >> It's > >> >> >> important that both of that > >> >> >> >> proteins have known > spatial > >> structures > >> >> which could > >> >> >> be used as the > >> >> >> >> templates. > >> >> >> > > >> >> >> > http://salilab.org/modeller/9.10/FAQ.html#1 > >> >> >> > > >> >> >> >> Is there any way to use > both of > >> the > >> >> templates to > >> >> >> guide such modelling > >> >> >> >> ? In the input option > I've found > >> only > >> >> possibility > >> >> >> to use one template. > >> >> >> > > >> >> >> > 'knowns' can be a list of > multiple > >> templates. > >> >> See > >> >> >> > http://salilab.org/modeller/9.10/manual/node21.html > >> >> >> > > >> >> >> > Ben Webb, Modeller > Caretaker > >> >> >> > -- > >> >> >> > modeller-care(a)salilab.org > >> >> >> http://www.salilab.org/modeller/ > >> >> >> > Modeller mail list: > >> >> >> > http://salilab.org/mailman/listinfo/modeller_usage > >> >> >> > > >> >> >> > >> >> >> > >> _______________________________________________ > >> >> >> modeller_usage mailing list > >> >> >> modeller_usage(a)salilab.org > >> >> >> https://salilab.org/mailman/listinfo/modeller_usage > >> >> >> > >> >> > > >> >> > >> > > >> >

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Re: [modeller_usage] Protein-ligand simulate annealing
by flavio seixas 10 Dec '12

10 Dec '12

Hi Ben? I found the most answers to my previous questions at http://salilab.org/modeller/FAQ.html#8 The Charmm parameter and topology for ligand were successfully generated with all Hydrogens by swissparam server. I follow the instructions and edit the files: top_heav.lib, radii.lib, radii14.lib, solv.lib and restyp.lib, where my ligands were defined has one letter code "8". See the end of the alignment (*.pap): _aln.pos 270 280 290 1HVY KIDDFKAEDFQIEGYNPHPTIKMEMAV8 TS-Tgondii EIDDFTAEDFEVVGYVPHGRIQMEMAV8 _consrvd **** **** ** ** * ****** After build models with "allhmodel" options, i saw that the ligand in models remains unchanged. Its like It was defined it as BLK "." Ligand position and interactions were not optimized. All amino acids residues have hydrogens but the ligand not, in spite of all ligand hydrogens are present in its topology at top_heav.lib. Which file must I edit to set the parameter for lgiand? par.lig, par_all22_prot_b5.inp or par19.inp? What is missing? Regards, Flavio --- On Thu, 12/6/12, flavio seixas <oivalf_nix(a)yahoo.com> wrote: > From: flavio seixas <oivalf_nix(a)yahoo.com> > Subject: [modeller_usage] Protein-ligand simulate annealing > To: "Modeller Usage" <modeller_usage(a)salilab.org> > Date: Thursday, December 6, 2012, 7:17 PM > Hi Ben > > I successfully generate charmm force fields (parameter and > topology files) using swissparam server, for the ligand that > is bonded to my protein template. > > Now I want to built models bonded to this ligand and also > optimize them using Modeller protocol for MD and SA. > > My questions are: > > 1) How can I make modeller reads the parameter and topology > files for the ligand? Is there a command for it? > > 2) Or should I copy and paste the ligand topology data to > top_heav.lib file? > > 3) If the second option is the choice, where to paste the > information regarding the parameters? > > 4) In the alignment file, how to set the symbol for the > ligand? I think if I set it as BLK "." no changes will be > made. Is that right? > > Best regards, > > Flavio > > > _______________________________________________ > modeller_usage mailing list > modeller_usage(a)salilab.org > https://salilab.org/mailman/listinfo/modeller_usage >

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Fwd: modeling with multiple sequence alignment.
by Krupal Jethava 10 Dec '12

10 Dec '12

---------- Forwarded message ---------- From: Krupal Jethava <krupal.jethava(a)gmail.com> Date: Mon, Dec 10, 2012 at 5:12 PM Subject: Re: [modeller_usage] modeling with multiple sequence alignment. To: Rienk Doetjes <rienk(a)stereodax.com> I have these files. 1) *alignment2.ali* file for alignment between target (qseq) and templates (tseq1, tseq2). 2)* pdb* files of templates 2) *script.py* *I tried this script as first step.* from modeller import * log.verbose() env = environ() #-- Prepare the input files #-- Read in the sequence database sdb = sequence_db(env) sdb.read(seq_database_file='pdb_95.pir', seq_database_format='PIR', chains_list='ALL', minmax_db_seq_len=(30, 4000), clean_sequences=True) #-- Write the sequence database in binary form sdb.write(seq_database_file='pdb_95.bin', seq_database_format='BINARY', chains_list='ALL') #-- Now, read in the binary database sdb.read(seq_database_file='pdb_95.bin', seq_database_format='BINARY', chains_list='ALL') #-- Read in the target sequence/alignment aln = alignment(env) aln.append(file='*alignment2.ali*', alignment_format='PIR', align_codes='ALL') #-- Convert the input sequence/alignment into # profile format prf = aln.to_profile() #-- Scan sequence database to pick up homologous sequences prf.build(sdb, matrix_offset=-450, rr_file='${LIB}/blosum62.sim.mat', gap_penalties_1d=(-500, -50), n_prof_iterations=1, check_profile=False, max_aln_evalue=0.01) #-- Write out the profile in text format prf.write(file='build_profile.prf', profile_format='TEXT') #-- Convert the profile back to alignment format aln = prf.to_alignment() #-- Write out the alignment file aln.write(file='build_profile.ali', alignment_format='PIR') *There is error* *cannot open logfile script.log: permission denied.* On Mon, Dec 10, 2012 at 5:04 PM, Rienk Doetjes <rienk(a)stereodax.com> wrote: > Could you provide more information? Could you post your script, the error > you receive, etc? > > On 10 Dec 2012, at 11:26, Krupal Jethava wrote: > > > Dear Sir, > > I am trying to use modeller for multiple sequence alignment but I got > error while running script for DOPE score. will you guide from the > beginning. how to make input file and which script should I use for that. > Thanks. > > _______________________________________________ > > modeller_usage mailing list > > modeller_usage(a)salilab.org > > https://salilab.org/mailman/listinfo/modeller_usage > >

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Fwd: modeling with multiple sequence alignment.
by Krupal Jethava 10 Dec '12

10 Dec '12

---------- Forwarded message ---------- From: Krupal Jethava <krupal.jethava(a)gmail.com> Date: Mon, Dec 10, 2012 at 6:01 PM Subject: Re: [modeller_usage] modeling with multiple sequence alignment. To: flavio seixas <oivalf_nix(a)yahoo.com> *I have* *1) alignment.ali* *2) qseq.fasta* *2) tseq1.pdb and tseq2.pdb* * * *I tried this script by modeller- "C:\ program files (x86)\ modeller 9.11\ bin \ test> mod9.11 script.py"* # Homology modeling with multiple templates from modeller import * # Load standard Modeller classes from modeller.automodel import * # Load the automodel class 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 = ['.', '../atom_files'] a = automodel(env, alnfile = 'alignment.ali', # alignment filename knowns = ('tseq2', 'tseq1'), # codes of the templates sequence = 'qseq') # 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 *Got these errors* *traceback <.......>:* * file "script.py", line 18,in ?* *a.make()* *File ; C:\........\automodel.py, line 424 in homcsr,* *File ; C:\........\**automodel.py, line 406, in check_alignment* * aln.check()* and many....... What to do? On Mon, Dec 10, 2012 at 5:22 PM, flavio seixas <oivalf_nix(a)yahoo.com> wrote: > Hi, > > For multiple templates try to follow this example: > > http://salilab.org/modeller/9.10/manual/node21.html > > Try to put those lines below, at the end of your script model-multiple.py > script. > It will display the top five models at the end of your model-multiple.log > file. > > > # 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 1: %s (DOPE score %.3f)" % (m['name'], m[key]) > m = ok_models[1] > > print "Top model 2: %s (DOPE score %.3f)" % (m['name'], m[key]) > m = ok_models[2] > > print "Top model 3: %s (DOPE score %.3f)" % (m['name'], m[key]) > m = ok_models[3] > > print "Top model 4: %s (DOPE score %.3f)" % (m['name'], m[key]) > m = > ok_models[4] > > print "Top model 5: %s (DOPE score %.3f)" % (m['name'], m[key]) > > > > Regards, > > Flavio > > > > > --- On Mon, 12/10/12, Krupal Jethava <krupal.jethava(a)gmail.com> wrote: > > From: Krupal Jethava <krupal.jethava(a)gmail.com> > Subject: [modeller_usage] modeling with multiple sequence alignment. > To: modeller_usage(a)salilab.org > Date: Monday, December 10, 2012, 11:26 AM > > Dear Sir, I am trying to use modeller for multiple sequence alignment > but I got error while running script for DOPE score. will you guide from > the beginning. how to make input file and which script should I use for > that. Thanks. > > -----Inline Attachment Follows----- > > _______________________________________________ > modeller_usage mailing list > modeller_usage(a)salilab.org > https://salilab.org/mailman/listinfo/modeller_usage > >

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Re: [modeller_usage] modeling with multiple sequence alignment.
by flavio seixas 10 Dec '12

10 Dec '12

Hi, For multiple templates try to follow this example: http://salilab.org/modeller/9.10/manual/node21.html Try to put those lines below, at the end of your script model-multiple.py script. It will display the top five models at the end of your model-multiple.log file. # 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 1: %s (DOPE score %.3f)" % (m['name'], m[key]) m = ok_models[1] print "Top model 2: %s (DOPE score %.3f)" % (m['name'], m[key]) m = ok_models[2] print "Top model 3: %s (DOPE score %.3f)" % (m['name'], m[key]) m = ok_models[3] print "Top model 4: %s (DOPE score %.3f)" % (m['name'], m[key]) m = ok_models[4] print "Top model 5: %s (DOPE score %.3f)" % (m['name'], m[key]) Regards, Flavio --- On Mon, 12/10/12, Krupal Jethava <krupal.jethava(a)gmail.com> wrote: From: Krupal Jethava <krupal.jethava(a)gmail.com> Subject: [modeller_usage] modeling with multiple sequence alignment. To: modeller_usage(a)salilab.org Date: Monday, December 10, 2012, 11:26 AM Dear Sir, I am trying to use modeller for multiple sequence alignment but I got error while running script for DOPE score. will you guide from the beginning. how to make input file and which script should I use for that. Thanks. -----Inline Attachment Follows----- _______________________________________________ modeller_usage mailing list modeller_usage(a)salilab.org https://salilab.org/mailman/listinfo/modeller_usage

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modeling with multiple sequence alignment.
by Krupal Jethava 10 Dec '12

10 Dec '12

Dear Sir, I am trying to use modeller for multiple sequence alignment but I got error while running script for DOPE score. will you guide from the beginning. how to make input file and which script should I use for that. Thanks.

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Re: [modeller_usage] Fwd: Modelling of Chimeric protein
by flavio seixas 09 Dec '12

09 Dec '12

Hi James. Maybe if you post your script, it becomes more easier to help. But, from your post I can see that the lenght of your target and sequence alignment are not equal. See from http://salilab.org/modeller/9.10/manual/node21.html that the differences in the lenght are filled with "-" Maybe you should check this. Regards, Flavio --- On Sun, 12/9/12, James Starlight <jmsstarlight(a)gmail.com> wrote: > From: James Starlight <jmsstarlight(a)gmail.com> > Subject: Re: [modeller_usage] Fwd: Modelling of Chimeric protein > To: "flavio seixas" <oivalf_nix(a)yahoo.com> > Date: Sunday, December 9, 2012, 6:23 PM > Hi Flavio! > > In the align-multiple.ali file > structureN:3u10:470 ::203 : :::-1.00:-1.00 > 470 is the number of first residue (in pdb file) and 203 is > the length > of the sequence of that protein > > I have superimpose both of the templates and locate them in > the > desired location in the initial pdb's templates. > > > Is there any string that I should add to my script ? > ( that example I have used http://salilab.org/modeller/9.10/manual/node21.html ) > > Also I've added the string automodel.initial_malign3d= True > but there were no difference in the output modell > > James > > 2012/12/9, flavio seixas <oivalf_nix(a)yahoo.com>: > > Hi James, > > > > I have 2 suggestions. > > > > 1) The alignment file of your second template is set: > >> >P1;3u10 > >> structureN:3u10:470 ::203 : :::-1.00:-1.00 > > > > I think the correct must be (first residie to last > residue): > >> >P1;3u10 > >> structureN:3u10:203 ::470 : :::-1.00:-1.00 > > > > > > 2) Did you put both templates in the same coordinated > system? I mean, did > > you superpose (Secondary Strucuture Match supermpose) > both the templates in > > a way that generated models will reflect the template > structure? > > > > Regards > > > > Flavio > > > > --- On Sun, 12/9/12, James Starlight <jmsstarlight(a)gmail.com> > wrote: > > > >> From: James Starlight <jmsstarlight(a)gmail.com> > >> Subject: [modeller_usage] Fwd: Modelling of > Chimeric protein > >> To: "modeller_usage" <modeller_usage(a)salilab.org>, > "Modeller Caretaker" > >> <modeller-care(a)salilab.org> > >> Date: Sunday, December 9, 2012, 11:25 AM > >> Dear Modeler Users! > >> > >> > >> Recently I've done my chimeric protein based on > two > >> different > >> templates in accordance to the > >> http://salilab.org/modeller/9.10/FAQ.html#1 > >> > >> using that script > >> http://salilab.org/modeller/9.10/manual/node21.html > >> > >> below the alignment of my templates as well as > sequence > >> > >> >P1;1gfl > >> structureX:1gfl:1 ::238 : :::-1.00:-1.00 > >> > ASKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFSYGVQCFSRYPDHMKRHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITHGMDELYK---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------* > >> > >> >P1;3u10 > >> structureN:3u10:470 ::203 : :::-1.00:-1.00 > >> > --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------DSSRRQYQEKYKQVEQYMSFHKLPADFRQKIHDYYEHRYQGKMFDEDSILGELNGPLREEIVNFNCRKLVASMPLFANADPNFVTAMLTKLKFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKEMKLSDGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVAIDRLDRIGKKNSILL.* > >> > >> >P1;seq > >> sequence:seq: : : > >> : ::: 0.00: 0.00 > >> > ASKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFSYGVQCFSRYPDHMKRHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITHGMDELYKDSSRRQYQEKYKQVEQYMSFHKLPADFRQKIHDYYEHRYQGKMFDEDSILGELNGPLREEIVNFNCRKLVASMPLFANADPNFVTAMLTKLKFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKEMKLSDGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVAIDRLDRIGKKNSILLH* > >> > >> > >> As the result I've obtain model where first > template ( > >> beta-can GFP) > >> was in correct form but the conformation of the > second > >> protein was > >> differ from the used template ( pdb id 3u10). > >> > >> > >> Could you tell me why my model was so distorted and > how I > >> can improve > >> it further? > >> > >> Thanks for help > >> > >> James > >> > >> 2012/8/8, Modeller Caretaker <modeller-care(a)salilab.org>: > >> > On 8/8/12 6:27 AM, James Starlight wrote: > >> >> I want to model chimeric protein which > consist of > >> two fussed proteins > >> >> ( tail to head fussion C to N termi). > It's > >> important that both of that > >> >> proteins have known spatial structures > which could > >> be used as the > >> >> templates. > >> > > >> > http://salilab.org/modeller/9.10/FAQ.html#1 > >> > > >> >> Is there any way to use both of the > templates to > >> guide such modelling > >> >> ? In the input option I've found only > possibility > >> to use one template. > >> > > >> > 'knowns' can be a list of multiple templates. > See > >> > http://salilab.org/modeller/9.10/manual/node21.html > >> > > >> > Ben Webb, Modeller Caretaker > >> > -- > >> > modeller-care(a)salilab.org > >> http://www.salilab.org/modeller/ > >> > Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage > >> > > >> > >> _______________________________________________ > >> modeller_usage mailing list > >> modeller_usage(a)salilab.org > >> https://salilab.org/mailman/listinfo/modeller_usage > >> > > >

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Fwd: Modelling of Chimeric protein
by James Starlight 09 Dec '12

09 Dec '12

Dear Modeler Users! Recently I've done my chimeric protein based on two different templates in accordance to the http://salilab.org/modeller/9.10/FAQ.html#1 using that script http://salilab.org/modeller/9.10/manual/node21.html below the alignment of my templates as well as sequence >P1;1gfl structureX:1gfl:1 ::238 : :::-1.00:-1.00 ASKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFSYGVQCFSRYPDHMKRHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITHGMDELYK---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------* >P1;3u10 structureN:3u10:470 ::203 : :::-1.00:-1.00 --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------DSSRRQYQEKYKQVEQYMSFHKLPADFRQKIHDYYEHRYQGKMFDEDSILGELNGPLREEIVNFNCRKLVASMPLFANADPNFVTAMLTKLKFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKEMKLSDGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVAIDRLDRIGKKNSILL.* >P1;seq sequence:seq: : : : ::: 0.00: 0.00 ASKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFSYGVQCFSRYPDHMKRHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITHGMDELYKDSSRRQYQEKYKQVEQYMSFHKLPADFRQKIHDYYEHRYQGKMFDEDSILGELNGPLREEIVNFNCRKLVASMPLFANADPNFVTAMLTKLKFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKEMKLSDGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVAIDRLDRIGKKNSILLH* As the result I've obtain model where first template ( beta-can GFP) was in correct form but the conformation of the second protein was differ from the used template ( pdb id 3u10). Could you tell me why my model was so distorted and how I can improve it further? Thanks for help James 2012/8/8, Modeller Caretaker <modeller-care(a)salilab.org>: > On 8/8/12 6:27 AM, James Starlight wrote: >> I want to model chimeric protein which consist of two fussed proteins >> ( tail to head fussion C to N termi). It's important that both of that >> proteins have known spatial structures which could be used as the >> templates. > > http://salilab.org/modeller/9.10/FAQ.html#1 > >> Is there any way to use both of the templates to guide such modelling >> ? In the input option I've found only possibility to use one template. > > 'knowns' can be a list of multiple templates. See > http://salilab.org/modeller/9.10/manual/node21.html > > Ben Webb, Modeller Caretaker > -- > modeller-care(a)salilab.org http://www.salilab.org/modeller/ > Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage >

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results analysis
by sdimicco 07 Dec '12

07 Dec '12

Dear Modellers, I am building a multimeric protein. The DOPE and GA341 scores are developed for single chain models. How can I asses the quality of my models? The sole molpdf is sufficient? Moreover, as I changed the optimization protocol, I woul dlike to check if my set up has been done. Where could I check it? Thank you in advance All the best Simone

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loop refinement
by Urszula Uciechowska 01 Dec '12

01 Dec '12

Dear Modeller users, I was trying to use the script for the loop refinement, however I want to use several templates codes. I tried to add them as: knowns = '5fd1', '1tre', '1j8h' , # codes of the templates and received an error: File "loop_model.py", line 13 knowns = '1tcrA','3mbeC','2q86A','3c6lA','1j8hD', #templates SyntaxError: non-keyword arg after keyword arg How should I specify them? # Homology modeling by the automodel class from modeller import * from modeller.automodel import * # Load the automodel class log.verbose() env = environ() # directories for input atom files env.io.atom_files_directory = ['.', '../atom_files'] a = loopmodel(env, alnfile = 'alignment.ali', # alignment filename knowns = '5fd1', # codes of the templates sequence = '1fdx') # 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.md_level = None # No refinement of model a.loop.starting_model = 1 # First loop model a.loop.ending_model = 4 # Last loop model a.loop.md_level = refine.fast # Loop model refinement level a.make() # do homology modeling thanks a lot for your help /Urszula

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