March 2012 - modeller_usage

Re: [modeller_usage] Modeller9.10 on Centos 6.2
by Irene Newhouse 07 Mar '12

07 Mar '12

Thanks so much for the quick response. I've tried the suggestions & get similar results to before: [newhoir@hals cpt6short]$ python cps6.py MODELLER 9.10, 2011/09/28, r8346 PROTEIN STRUCTURE MODELLING BY SATISFACTION OF SPATIAL RESTRAINTS Copyright(c) 1989-2011 Andrej Sali All Rights Reserved Written by A. Sali with help from B. Webb, M.S. Madhusudhan, M-Y. Shen, M.A. Marti-Renom, N. Eswar, F. Alber, M. Topf, B. Oliva, A. Fiser, R. Sanchez, B. Yerkovich, A. Badretdinov, F. Melo, J.P. Overington, E. Feyfant University of California, San Francisco, USA Rockefeller University, New York, USA Harvard University, Cambridge, USA Imperial Cancer Research Fund, London, UK Birkbeck College, University of London, London, UK Kind, OS, HostName, Kernel, Processor: 4, Linux hals 2.6.32-220.4.1.el6.x86_64 x86_64 Date and time of compilation : 2011/09/28 18:39:17 MODELLER executable type : x86_64-intel8 Job starting time (YY/MM/DD HH:MM:SS): 2012/03/07 06:52:00 openf___224_> Open $(LIB)/restyp.lib openf___224_> Open ${MODINSTALL9v10}/modlib/resgrp.lib rdresgr_266_> Number of residue groups: 2 openf___224_> Open ${MODINSTALL9v10}/modlib/sstruc.lib Dynamically allocated memory at amaxlibraries [B,KiB,MiB]: 3234076 3158.277 3.084 Dynamically allocated memory at amaxlibraries [B,KiB,MiB]: 3234604 3158.793 3.085 openf___224_> Open ${MODINSTALL9v10}/modlib/resdih.lib Dynamically allocated memory at amaxlibraries [B,KiB,MiB]: 3283204 3206.254 3.131 rdrdih__263_> Number of dihedral angle types : 9 Maximal number of dihedral angle optima: 3 Dihedral angle names : Alph Phi Psi Omeg chi1 chi2 chi3 chi4 chi5 openf___224_> Open ${MODINSTALL9v10}/modlib/radii.lib Dynamically allocated memory at amaxlibraries [B,KiB,MiB]: 3292444 3215.277 3.140 openf___224_> Open ${MODINSTALL9v10}/modlib/radii14.lib openf___224_> Open ${MODINSTALL9v10}/modlib/af_mnchdef.lib rdwilmo_274_> Mainchain residue conformation classes: APBLE openf___224_> Open ${MODINSTALL9v10}/modlib/mnch.lib rdclass_257_> Number of classes: 5 openf___224_> Open ${MODINSTALL9v10}/modlib/mnch1.lib openf___224_> Open ${MODINSTALL9v10}/modlib/mnch2.lib openf___224_> Open ${MODINSTALL9v10}/modlib/mnch3.lib openf___224_> Open ${MODINSTALL9v10}/modlib/xs4.mat rdrrwgh_268_> Number of residue types: 21 openf______E> Cannot open file cp6s.ali: No such file or directory Traceback (most recent call last): File "cps6.py", line 42, in <module> a.make() # do the actual homology modeling File "/usr/lib64/python2.6/site-packages/modeller/automodel/automodel.py", line 96, in make self.homcsr(exit_stage) File "/usr/lib64/python2.6/site-packages/modeller/automodel/automodel.py", line 408, in homcsr aln = self.read_alignment() File "/usr/lib64/python2.6/site-packages/modeller/automodel/automodel.py", line 398, in read_alignment aln.append(file=self.alnfile, align_codes=self.knowns+[self.sequence]) File "/usr/lib64/python2.6/site-packages/modeller/alignment.py", line 78, in append allow_alternates) IOError: openf______E> Cannot open file cp6s.ali: No such file or directory Yes, the ali file is there: [newhoir@hals cpt6short]$ ls *ali My .py file is: cps6.alifrom modeller import * from modeller.automodel import * # build 20 copies of a dimer from a single template log.verbose() # request verbose output # Override the 'special_restraints' and 'user_after_single_model' methods: class MyModel(automodel): def special_restraints(self, aln): # Constrain the A and B chains to be identical (but only restrain # the C-alpha atoms, to reduce the number of interatomic distances # that need to be calculated): s1 = selection(self.chains['A']).only_atom_types('CA') s2 = selection(self.chains['B']).only_atom_types('CA') self.restraints.symmetry.append(symmetry(s1, s2, 1.0)) def user_after_single_model(self): # Report on symmetry violations greater than 1A after building # each model: self.restraints.symmetry.report(1.0) env = environ() # create a new MODELLER environment to build this model in # directories for input atom files env.io.atom_files_directory = ['.', '/home/newhoir/rub-atfiles/'] #read HETATMS in template env.io.hetatm = True # Be sure to use 'MyModel' rather than 'automodel' here! a = MyModel(env, alnfile = 'cp6s.ali' , # alignment filename knowns = ('2x06'), # codes of the templates sequence = 'cps6', # code of the target assess_methods=assess.GA341) # request model assessment a.starting_model= 1 # index of the first model a.ending_model = 20 # index of the last model # (determines how many models to calculate) a.library_schedule = autosched.slow # thorough VTFM opt a.max_var_iterations = 300 a.md_level = refine.very_slow a.make() # do the actual homology modeling It makes no difference if I insert a first line #!/usr/bin/python or not. Thanks again! Irene ----- Original Message ----- From: Modeller Caretaker <modeller-care(a)salilab.org> Date: Tuesday, March 6, 2012 12:03 pm Subject: Re: [modeller_usage] Modeller9.10 on Centos 6.2 To: Irene Newhouse <irenenew(a)hawaii.edu> Cc: modeller_usage(a)salilab.org > On 3/6/12 1:31 PM, Irene Newhouse wrote: > > I've installed Modeller9.10 on my Centos 62. linux station. I > had an > > earlier version working under Centos 5.x. Now I find that if I > set an > > alias I call mod9v10 to point to modeller9.10_x86_64-intel8 in > > analogy to the alias I successfully set to its analog previously > > There's no need to do that - there's already a script called > mod9.10 > which does basically that, which ships as part of Modeller. But > we > generally recommend to use Python instead if you can. > > > Furthermore, I get an error indicating that my > > .ali file can't be found& I've triple-checked to make > sure I've > > entered the name correctly. > > Are you sure it's complaining about the .ali file and not > something > else? Or maybe you're running in the wrong directory. > > > There is no modpy.sh in the directory to which the web pages point. > > If you installed the RPM, there is no modpy.sh because it isn't > necessary. You can just run your regular system Python, e.g. > "python > foo.py". > > > it cannot find the equivalent of foo.py unless I give the full > path to foo.py > > If you're trying to run "foo.py" in the current directory by > just typing > "foo.py", that typically won't work on a Unix system since the > current > directory isn't usually in your path. Try "./foo.py" instead. > > > When I specify the full path, I get error > > messages such as "from: command not found"& > a crash, indicative of > > a massive failure to access python. > > This sounds like you have tried to run the Python script as a > shell > script. Either prefix it with "python", as above, or add > "#!/usr/bin/python" to the first line of your Python script to > tell the > system to use Python to run it. > > 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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Modeller9.10 on Centos 6.2
by Irene Newhouse 06 Mar '12

06 Mar '12

I've installed Modeller9.10 on my Centos 62. linux station. I had an earlier version working under Centos 5.x. Now I find that if I set an alias I call mod9v10 to point to modeller9.10_x86_64-intel8 in analogy to the alias I successfully set to its analog previously, I get the messages about not finding libraries described on the modeller web pages. Furthermore, I get an error indicating that my .ali file can't be found & I've triple-checked to make sure I've entered the name correctly. There is no modpy.sh in the directory to which the web pages point. Instead, there is a file modpy.sh.in. Regardless of whether I use the copy of this script in its installed location, or whether I copy it to my cwd, it cannot find the equivalent of foo.py unless I give the full path to foo.py. When I specify the full path, I get error messages such as "from: command not found" & a crash, indicative of a massive failure to access python. If I try to use the script mod9.10, whether in its original location or a copy in cwd, it fails to find the ali file, whether or not I enter its full path. The inputs I am using are all derived from successful modeller runs, albeit an earlier version running under an earlier Centos, so I did not expect these results. But what really makes me want to tear my hair out is this: a previous modeller manual included a short python code to extract a sequence from a PDB file. I've called it pdb2ali.py. If I type the command: mod9v10 pdb2ali.py, I get the error messages about failing to find platform dep/indep files, but I have output! There is no problem finding the input pdb file in cwd. Please help me debug this! Thanks in advance! Irene

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Regarding BLOSUM MATRICES & MODELLER ALIGNMENT
by Ashish Runthala 04 Mar '12

04 Mar '12

Dear Modellers, I found some interesting results today.Though some of these were much discussed by Sadowsky in some articles since 2007, But still check these out. Target1 molpdf DOPE Z-Score GDT-TS GDT-HA TM-Score RMSD 2P31 Modeling Scores BLOSUM50 924.97821 -19218.93945 -1.37493 89.634 76.22 0.917 0.844 BLOSUM62 924.97821 -19218.93945 -1.37493 89.634 76.22 0.917 0.844 2I3Y Modeling Scores BLOSUM50 1027.70447 -18048.86914 -0.89869 79.268 57.165 0.873 1.568 BLOSUM62 1027.70447 -18048.86914 -0.89869 79.268 57.165 0.873 1.568 2OBI Modeling Scores BLOSUM50 1019.33649 -18713.56836 -1.16924 85.671 68.293 0.914 1.325 BLOSUM62 993.73724 -14176.32422 0.67751 39.482 15.244 0.586 .3.727 Target2 2RIR molpdf DOPE Z-Score GDT-TS GDT-HA TM-Score RMSD BLOSUM50 1528.87537 -34527.82422 -1.28434Complete89.568 68.255 0.973 1.037 Domain1 96.507 83.824 0.972 0.77 Domain2 99.823 89.184 0.985 0.553 BLOSUM62 1528.87537 -34527.82422 -1.28434Complete89.568 68.255 0.973 1.037 Domain1 96.507 83.824 0.972 0.77 Domain2 99.823 89.184 0.985 0.553 2CUK molpdf DOPE Z-Score GDT-TS GDT-HA TM-Score RMSD BLOSUM50 1942.12292 -25812.05664 0.82958 Complete17.356 5.665 0.382 4.106 Domain1 25.735 13.419 0.361 2.613 Domain2 30.674 13.121 0.411 2.93 BLOSUM62 2036.98694 -26931.20703 0.55814 Complete16.277 5.036 0.348 4.12 Domain1 15.625 6.066 0.256 2.82 Domain2 34.752 15.426 0.456 2.747 Target3 molpdf DOPE Z-Score GDT-TS GDT-HA TM-Score RMSD 2Q7B BLOSUM50 1212.10278 -16748.72461 -0.8108 81.414 61.184 0.879 1.283 BLOSUM62 1175.47266 -17014.03516 -0.92678 87.336 66.118 0.925 1.227 2OH1 BLOSUM50 1450.15808 -12735.95215 0.94347 28.947 13.487 0.426 2.797 BLOSUM62 1007.18695 -15380.72852 -0.21275 56.743 33.388 0.73 2.367 1S60 BLOSUM50 836.13391 -13656.52148 0.54102 55.428 35.526 0.674 1.961 BLOSUM62 1039.06799 -13509.62109 0.60524 57.237 37.500 0.698 2.002 So You might have realized there is a huge differences in the alignments. Sometime same and different for quite others. Even the accuracies, molpdf and other scores are different, when it comes to the models created on basis of only this factor keeping all others constant. Even the accuracy of MODELLER single template models also gets inferior sometimes. So I infer that it seems 1. MODELLER pairwise algorithm is not purely biased on local fold alignment, though it uses Smith Waterman based align2d.py module. 2. All algorithmic alignments are almost similar with minimal differences for easy targets. However, when the PDB profile is employed for Pairwise alignments through any BLOSUM matrix, the case may differ much when the employed template shares a negligible sequence identity to the target. 3. Will these results be still different when BLOSUM80 is used for these targets the same way? I hope a good explanatory reply from Sir Ben Webb. Thanks Ashish Ashish Runthala, Lecturer, Structural Biology Cell, Biological Sciences Group, BITS, Pilani Rajasthan, INDIA

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Regarding Usage of BLOSUM Matrix
by Ashish Runthala 03 Mar '12

03 Mar '12

Dear Modellers, I simply want to study the effect of BLOSUM matrix on the alignment for a different work. I want to choose BLOSUM45, BLODSUM80 matrices while computing the pairwise alignment. Is there any tool or server, where such feature can be customized before computing the pairwise alignment between a templates' Chain Sequence and a target sequence. Thanks & Regards, Ashish Ashish Runthala, Lecturer, Structural Biology Cell, Biological Sciences Group, BITS, Pilani Rajasthan, INDIA

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Re: [modeller_usage] modeller_usage Digest, Vol 11, Issue 25
by Ashish Runthala 03 Mar '12

03 Mar '12

Dear Albert, As Sir Ben has told, you may use loop_assess_methods=(assess.DOPE, assess.GA341,assess.normalized_dope) You will get the entire set of assessment data for your compiled set of models. Keep the number higher to best span the features of the utmost possibly traced conformational span of the loop atoms. Ashish Ashish Runthala, Lecturer, Structural Biology Cell, Biological Sciences Group, BITS, Pilani Rajasthan, INDIA ----- Original Message ----- From: "modeller usage-request" <modeller_usage-request(a)salilab.org> To: "modeller usage" <modeller_usage(a)salilab.org> Sent: Saturday, March 3, 2012 10:01:59 PM GMT +05:30 Chennai, Kolkata, Mumbai, New Delhi Subject: modeller_usage Digest, Vol 11, Issue 25 Send modeller_usage mailing list submissions to modeller_usage(a)salilab.org To subscribe or unsubscribe via the World Wide Web, visit https://salilab.org/mailman/listinfo/modeller_usage or, via email, send a message with subject or body 'help' to modeller_usage-request(a)salilab.org You can reach the person managing the list at modeller_usage-owner(a)salilab.org When replying, please edit your Subject line so it is more specific than "Re: Contents of modeller_usage digest..." Today's Topics: 1. Re: PDF score question (albert) 2. Re: PDF score question (Modeller Caretaker) ---------------------------------------------------------------------- Message: 1 Date: Sat, 3 Mar 2012 14:17:07 +0800 (CST) From: albert <leuven(a)yeah.net> To: "Min-yi Shen" <minyishen(a)gmail.com>, modeller_usage <modeller_usage(a)salilab.org> Subject: Re: [modeller_usage] PDF score question Message-ID: <1395e154.a0b.135d7345e05.Coremail.leuven(a)yeah.net> Content-Type: text/plain; charset="gbk" thanks for reply. But I don't think there is a independent script in Modeller to do so. It should be add something in the loop model generating steps. At 2012-03-03 14:14:23,"Min-yi Shen" <minyishen(a)gmail.com> wrote: >Just calculate the DOPE score for all loop models. > >On Fri, Mar 2, 2012 at 9:15 PM, albert <leuven(a)yeah.net> wrote: >> thank you very much for reply. >> but in the loop model protocol, it always use PDF for scoring. How can I use >> DOPE score for loop model assessment? >> >> THX >> At 2012-03-03 02:23:03,"Modeller Caretaker" <modeller-care(a)salilab.org> >> wrote: >>>On 3/2/12 9:59 AM, albert wrote: >>>> As far as we know the lower DOPE score, the better model. I am wondering >>>> how about the PDF score? also the lower score, the better model? eg: >>>> model A PDF=200 is better than model B PDF score=300. >>> >>>The molecular PDF is simply the sum of restraint violations. So the >>>lower the PDF, the less the restraints are violated. This typically >>>means a good model, assuming that the restraints are an accurate >>>description of reality (assessment scores such as DOPE are typically >>>more reliable). >>> >>> 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 >> >> >> >> _______________________________________________ >> modeller_usage mailing list >> modeller_usage(a)salilab.org >> https://salilab.org/mailman/listinfo/modeller_usage >>

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Re: [modeller_usage] PDF score question
by albert 03 Mar '12

03 Mar '12

thanks for reply. But I don't think there is a independent script in Modeller to do so. It should be add something in the loop model generating steps. At 2012-03-03 14:14:23,"Min-yi Shen" <minyishen(a)gmail.com> wrote: >Just calculate the DOPE score for all loop models. > >On Fri, Mar 2, 2012 at 9:15 PM, albert <leuven(a)yeah.net> wrote: >> thank you very much for reply. >> but in the loop model protocol, it always use PDF for scoring. How can I use >> DOPE score for loop model assessment? >> >> THX >> At 2012-03-03 02:23:03,"Modeller Caretaker" <modeller-care(a)salilab.org> >> wrote: >>>On 3/2/12 9:59 AM, albert wrote: >>>> As far as we know the lower DOPE score, the better model. I am wondering >>>> how about the PDF score? also the lower score, the better model? eg: >>>> model A PDF=200 is better than model B PDF score=300. >>> >>>The molecular PDF is simply the sum of restraint violations. So the >>>lower the PDF, the less the restraints are violated. This typically >>>means a good model, assuming that the restraints are an accurate >>>description of reality (assessment scores such as DOPE are typically >>>more reliable). >>> >>> 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 >> >> >> >> _______________________________________________ >> modeller_usage mailing list >> modeller_usage(a)salilab.org >> https://salilab.org/mailman/listinfo/modeller_usage >>

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PDF score question
by albert 02 Mar '12

02 Mar '12

Hello: As far as we know the lower DOPE score, the better model. I am wondering how about the PDF score? also the lower score, the better model? eg: model A PDF=200 is better than model B PDF score=300. I found that sometimes the PDF score can be negative such as: -20. Will this a good model? THX

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a 20 aa loop
by albert 02 Mar '12

02 Mar '12

Hello: I've got a 20 aa loop and I am wondering will the Loop refinement protocol in Modeller can handle such big loop? Is there any parameters can be refined to get more reliable model for such big loop? Thank you very much

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Template selection criteria.
by ARVIND PAL 01 Mar '12

01 Mar '12

I am a new user of the MODELLER package. Plz tell me what is criteria for template selection.

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a question about loop refinement
by mircial＠sjtu.edu.cn 29 Feb '12

29 Feb '12

Dear All: I am a new user of the MODELLER package. I am using the modeller package to refine a loop region of a X-ray crystal structure. I have finished modelling 100 independent structures of that loop and in order to pick out the "good" structures, I need to do cluster analysis on these structures and then compare the representative models from each cluster, am I right? My question is, could MODELLER package do this cluster analysis on the loop structures I got? or I need other softwares to do this analysis? Thanks in advance! R-X Gu

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