- modeller_usage - salilab.org

Re: [modeller_usage] The results of your email commands
by Mouses Stamboulian 10 Mar '15

10 Mar '15

Sorry I didn't get that. what kind of modeling should I use? like automodel class...? ________________________________________ From: modeller_usage-bounces(a)salilab.org <modeller_usage-bounces(a)salilab.org> Sent: Tuesday, March 10, 2015 7:37 PM To: Mouses Stamboulian Subject: The results of your email commands The results of your email command are provided below. Attached is your original message. - Results: Ignoring non-text/plain MIME parts - Unprocessed: How can I obtain the best comparative model given a target-template alignment and 3D model of the template. I want to get a comparative model, with native overlap with 5 angstroms cutoff between the calculated model and that of the actual structure found in pdb, as high as possible given the alignment. the native overlap is calculated by the superpose method of modeller. Thank you. - Done.

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native overlap
by Mouses Stamboulian 10 Mar '15

10 Mar '15

Hi, How can I obtain the best comparative model given a target-template alignment and 3D model of the template. I want to get a comparative model, with native overlap with 5 angstroms cutoff between the calculated model and that of the actual structure found in pdb, as high as possible given the alignment. the native overlap is calculated by the superpose method of modeller. Thank you.

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Is my model a good one based on these values?
by Arijit Ghosh 03 Mar '15

03 Mar '15

>> Summary of successfully produced models: Filename molpdf DOPE score GA341 score ---------------------------------------------------------------------- qseq1.B99990001.pdb 42902.98828 -324037.96875 1.00000 qseq1.B99990002.pdb 46528.09375 -324130.28125 1.00000 qseq1.B99990003.pdb 48212.83203 -322118.65625 1.00000 qseq1.B99990004.pdb 46319.42969 -321580.65625 1.00000 qseq1.B99990005.pdb 46323.31250 -323706.06250 1.00000 -- *Arijit Ghosh* *4th Year Integrated MSc.* *School of Biological Sciences* *National Institute of Science Education and Research* *Bhubaneswar, Orissa-751005, India* *Alternate electronic contact: arijitghosh2009(a)gmail.com <arijitghosh2009(a)gmail.com>* *Handheld: +91-986-171-9393*

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Problem with tetramer modelling
by Arijit Ghosh 25 Feb '15

25 Feb '15

Hi, I am using the following code for a tetramer modelling: from modeller import * from modeller.automodel import * # Load the automodel class log.verbose() class MyModel(automodel): def special_restraints(self, aln): s1 = selection(self.chains['A']).only_atom_types('CA') s2 = selection(self.chains['B']).only_atom_types('CA') s3 = selection(self.chains['C']).only_atom_types('CA') s4 = selection(self.chains['D']).only_atom_types('CA') self.restraints.symmetry.append(symmetry(s1, s2, s3, s4)) def user_after_single_model(self): self.restraints.symmetry.report(1.0) env = environ() env.io.atom_files_directory = ['.', '../atom_files'] a = MyModel(env, alnfile = 'qseq1-tseq1.ali' , # my alignment filename knowns = 'tseq1', # code of the tetramer template sequence = 'qseq1') # code of the monomer made with modeller a.starting_model= 1 a.ending_model = 1 a.make() but after running it, the console is showing "raise KeyError <"No such chain: %s" % indx> KeyError: 'No such chain: A'" Please help me. Regards, Arijit Ghosh -- *Arijit Ghosh* *4th Year Integrated MSc.* *School of Biological Sciences* *National Institute of Science Education and Research* *Bhubaneswar, Orissa-751005, India* *Alternate electronic contact: arijitghosh2009(a)gmail.com <arijitghosh2009(a)gmail.com>* *Handheld: +91-986-171-9393*

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Homology modelling a loop
by Anjela Manandhar 24 Feb '15

24 Feb '15

Hello, I need to model a missing loop for my protein. I used the sequence of missing loop and aligned with its homologous sequence. Then I modeled my loop from the alignment. Now the problem is my modeled loop is very far away from the place where it needs to be ( due to the template i used). So how can I stitch my loop into the protein. Also, is there a way to homology model the loop such that its position is within the protein. I am attaching my script and alignment files. Sincerely, Anjela Manandhar Graduate Student Biochemistry Program Graduate Center, City University of New York 365 Fifth Avenue, NY-10016, USA

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Ab-initio loop modelling vs. homology loop modelling
by Karolina Markowska 19 Feb '15

19 Feb '15

Dear Modeller-Usage group, I have a problem with my structure. It is lacking 9 amino acids from a loop next to its active center. I've tried to refill it using the loopmodel class script from this tutorial: http://salilab.org/modeller/wiki/Missing%20residues. My script looks like this: # Ab-initio modeling by the loopmodel 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 = 'sEH_AN_A.ali', knowns = 'sEH_AN_A', sequence = 'sEH_AN_A_fill', assess_methods=(assess.DOPE, assess.GA341), loop_assess_methods=(assess.DOPE, assess.normalized_dope, assess.GA341)) a.starting_model= 1 a.ending_model = 10 a.loop.starting_model = 1 a.loop.ending_model = 10 a.loop.md_level = refine.fast a.make() I've also find a homologous structure with a complete amino acid sequence but its sequence has only 34% identity with my structure. So I just cut the loop from the homologous and use it as a template. I think that the loop from my structure will be similar to the loop from the homologous structure. My second script looks like that # 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 = automodel(env, alnfile = 'sEH_AN-homolog.ali', knowns = ('homologue', 'sEH_AN_A'), sequence = 'sEH_AN_A_fill', assess_methods=(assess.DOPE, assess.normalized_dope, assess.GA341)) a.starting_model= 1 a.ending_model = 100 a.make() Then I compared all the models I've build by Z-score (normalized.DOPE) value and by calculating the RMSD of the created models and homologous structure. The RMSD is very high (1,55 to even 5,48) so I think the models are not so good. Which method will give me more accurate and native-like models? Best regards, Karolina Markowska Silesian University of Technology

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Modelling N and C terminal regions
by Anjela Manandhar 17 Feb '15

17 Feb '15

Hello, I need to model N and C terminal residues. For N terminal it is only 1 residue, whereas for C terminal it is 12 residues. Can I use Loop Refinement for this? Thank you. Anjela Manandhar

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Building a model from Fasta file
by Mouses Stamboulian 13 Feb '15

13 Feb '15

?Dear Ben, I'm trying to run this script. import time from modeller import * from modeller.automodel import * from modeller.scripts import complete_pdb #log.level(output=1, notes=1, warnings=1, errors=1, memory=0) log.verbose() env = environ() env.io.atom_files_directory = ['../atom_files'] aln = alignment(env) aln.append(file='5fd1_1fdx_sequence.fasta', align_codes=('5fd1', '1fdx'), alignment_format='FASTA') #aln.append(file='alignment.ali', align_codes=('5fd1', '1fdx')) aln.align() aln.write(file='5fd1_1fdx_output.fasta', alignment_format='FASTA') #aln.write(file='alignment_output.ali') #aln.check() a = automodel(env, alnfile = '5fd1_1fdx_output.fasta', # alignment filename knowns = '5fd1', # codes of the templates sequence = '1fdx') # code of the target a.starting_model= 10 # index of the first model a.ending_model = 10 # index of the last model a.very_fast() # prepare for extremely fast optimization start_time = time.time() a.make() print("duration for model building is: ", time.time()-start_time)?baci basically I'm taking as input from 5fd1_1fdx_sequence.fasta? file (please find attached) two input protein sequences in FASTA format, and then aligning them with the aln.align() function and writing the output in 5fd1_1fdx_output.fasta then eventually use it to build a model using the automodel function. whenever I call the model.make() function I'm getting this error. Traceback (most recent call last): File "/home/mossig/anaconda/scripts/modeller/automodel/align_fasta.py", line 43, in <module> a.make() File "/usr/lib/modeller9.14/modlib/modeller/automodel/automodel.py", line 110, in make self.homcsr(exit_stage) File "/usr/lib/modeller9.14/modlib/modeller/automodel/automodel.py", line 475, in homcsr aln = self.read_alignment() File "/usr/lib/modeller9.14/modlib/modeller/automodel/automodel.py", line 465, in read_alignment aln.append(file=self.alnfile, align_codes=codes) File "/usr/lib/modeller9.14/modlib/modeller/alignment.py", line 79, in append allow_alternates) _modeller.ModellerError: read_al_373E> Protein specified in ALIGN_CODES(i) was not found in the alignment file; ALIGN_CODES( 1) = 5fd1 ?Can't I build a model from a pairwise fasta alignment? Thank you.

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error: Py_InitModule4_64
by meier＠lmb.uni-muenchen.de 10 Feb '15

10 Feb '15

Hi, I have installed Modeller 9.13 (downloaded http://salilab.org/modeller/9.13/modeller-9.13.tar.gz and executed the Install file). Next, I created a shared library for a user defined constraint as follows: gcc -shared -Wall -fPIC .../bin/modeller9.13/bin/mod9.13 --cflags --libs` `pkg-config --cflags glib-2.0` -I/usr/include/pythonXXX my_rsr.c my_rsr_wrap.c -o _my_rsr.so -lm where XXX stands for different python versions I tried (e.g. 2.5,2.6,2.7) When executing my python script via: ...bin/modeller9.13/bin/mod9.13 my_script.py or ...bin/modeller9.13/bin/modpy.sh pythonXXX my_script.py I always get the error: ImportError: .../bin/modeller9.13/modlib/modeller/_my_rsr.so: undefined symbol: Py_InitModule4_64 I tried to set the python path, but it didn't help. How can I fix this?

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Not refining the CAs of certain residues
by Edelmiro Moman 04 Feb '15

04 Feb '15

Hello, I would like to build protein models in which the CA coordinates of certain residues are identical to those of the (single) template. If I have understood it correctly, the following should do precisely that: class MyModel(automodel): def select_atoms(self): # Refine all atoms except the CAs of residues20-40 and 70-80 : return selection(self) - selection(self.residue_range('20', '40')).only_atom_types('CA') return selection(self) - selection(self.residue_range('70', '80')).only_atom_types('CA') Where the residue numbers correspond to those of the model. Is this correct? Or, if it makes more sense restricting the full backbone of the selected residues, would the following work? class MyModel(automodel): def select_atoms(self): # Refine all atoms except the backbone atoms of residue 20-40 and 70-80: return selection(self) - selection(self.residue_range('20', '40')).only_mainchain() return selection(self) - selection(self.residue_range('70', '80')).only_mainchain() Best regards, Miro -- Edelmiro Moman, PhD ProSciens, computer-aided drug design 2-4 rue du Palais de Justice L-1841 Luxembourg Phone : +352 2728-2588 E-mail : moman(a)prosciens.com http://prosciens.com

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