- Chimera-users - RBVI Mailing Lists

selection based on ring names
by Bala subramanian 02 Feb '12

02 Feb '12

Friends, I have two ligands with a common benzoxadiazole ring. I want to do the rmsd comparison only on the ring, but the names of the atoms forming the benzoxadiazole ring are different in both the ligands. Is there any way to use ring name as a string the compare the rmsd. ie. rmsd of benzoxadiazole of ligand 1 and benzoxadiazole ring of ligand 2 -- C. Balasubramanian

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stereo with zalman monitor
by Jose Miguel Mancheno 01 Feb '12

01 Feb '12

Dear colleagues, I am trying to see stereo images with chimera (candidate version 1.6 for mac) using a Zalman monitor ZM240W which works OK with COOT, which is connected to an iMac. As far as I know, I have to select (within the camera mode) the option: row stereo, right eye even (or odd). However, none of these options provided stereo images. If I select sequential stereo (or reverse sequential stereo) I see the image flickering, as expected, but this is not synchronized with the zalman glasses. Any suggestion about how to proceed to see in stereo mode? Thank you very much in advance. José Miguel --

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Selecting equivalent surfaces
by Ankush Aggarwal 01 Feb '12

01 Feb '12

Hi, I am opening up a viperDB file of a T=3 virus in Chimera. I want to select the 60 equivalent copies of a protein, so that I can change their color together. I am able to select selecting each of them separately. Is there a smarter way to do it? Also, after I rotate the view, is there a command to reset it to the default. Right now, I am "undoing" the move, but it can be a pain if I have moved the model a few times. Thanks, Ankush.

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Notebook
by Miguel Ortiz Lombardía 01 Feb '12

01 Feb '12

Dear all, Was the notebook feature implemented in Chimera? I found a message from some time ago but nothing else? Any plans to include a session notebook? I would ask for something really simple, just apt for text notes. Currently, I create text files with the same name than sessions but with .txt extension, however I think it would be useful to have this built-in in Chimera. Best regards, -- Miguel Architecture et Fonction des Macromolécules Biologiques (UMR7257) CNRS, Aix-Marseille Université Case 932, 163 Avenue de Luminy, 13288 Marseille cedex 9, France Tel: +33(0) 491 82 55 93 Fax: +33(0) 491 26 67 20 mailto:miguel.ortiz-lombardia@afmb.univ-mrs.fr http://www.afmb.univ-mrs.fr/Miguel-Ortiz-Lombardia

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Re: [Chimera-users] HIV ligands
by Eric Pettersen 31 Jan '12

31 Jan '12

On Jan 30, 2012, at 5:27 PM, Forbes J. Burkowski wrote: > Hi: > > I think I have found a bug or least a small inconsistency... > > If you fetch 3NDW and do the menu invocation: > > Select... Residue... > > The list in the submenu offerings includes RIT. > > In a command line, I can use: > > sel :RIT > > to get the same selection. > > Now, repeat the above invocations for 2FDE. > > The Select... Residue... leads us to believe that the ligand can be > accessed as 385. But when I use: > > sel :385 > > I do not get a selection. > > This alternate strategy to do the selection is important for me > because I > am getting the same problem when I put this command into the > runCommand > string within a script. > > The same problem seems to exist for 3SM2 and 3SO9. Both have the > ligand > designated by a number so I have a suspicion that one must do > something > different in the sel command when a number is used to designate the > ligand > instead of a character triplet (such as RIT). > > Is this a bug or am I missing something in the syntax of the sel > command? Hi Forbes, Pedantically speaking, the single-colon (e.g ":532") syntax takes a residue sequence number afterward, whereas the lesser-known double- colon syntax (e.g. "::ala") takes the residue name. Now, as a convenience, if you type something that is not an integer after the single colon, then it assumes you mean the residue name and switches over to interpreting it like the double colon does. But in your case you have character strings that you always want interpreted as residues names regardless of whether they look like integers, so you should just use "::" all the time. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu

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Re: [Chimera-users] how2 select named selections using command-line [chimera1.5.3]
by Eric Pettersen 31 Jan '12

31 Jan '12

On Jan 31, 2012, at 2:34 PM, frederick lee wrote: > thanks VERY much eric and elaine. > > last question: how do i find out about the alias definitions, if > any, stored > in a session from within chimera instead of looking inside the > python script > (of that stored session). Hi Fred, "alias" with no arguments will list all current aliases in the reply log. --Eric

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how2 select named selections using command-line [chimera1.5.3]
by frederick lee 31 Jan '12

31 Jan '12

dear chimera users, i can defined named selections and they work under the select menu. however, i canNOT use the command line to select them; e.g., i have 4 named selections 0a,0b,1a,1b dis 0a | 1a works sel 1a NOT working sel :1a NOT working (said selection cleared) i like to be able to select multiple named selections and further apply filters on them; e.g., "select 1a and 1b and atoms=side chain atoms" how do i accomplish this? as always thank you very much. fred

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Re: [Chimera-users] structural movement when removing ligand
by Elaine Meng 31 Jan '12

31 Jan '12

On Jan 30, 2012, at 6:24 PM, Benny Lo wrote: > Hi, Elaine: > I am using chimera to remove ligand from the protein structure and am curious why there are structural movement of the protein? > Thank you for your response, > Ben Hi Ben, If you are just deleting some atoms, the other atoms should not move. To say anything else, would need more details on what you actually did. Questions should be sent to chimera-users(a)cgl.ucsf.edu, or if you believe it is a bug, you should use Help... Report a Bug in the Chimera menu to send us everything needed to reproduce the problem (for example attaching your input file and describing each step that you did). Best, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco

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Biology infrastructure at the XFEL
by Tim Wiegels 31 Jan '12

31 Jan '12

The European Molecular Biology Laboratory (EMBL) and the European X-ray Free Electron Laser (XFEL) at DESY, Hamburg, Germany, have a keen interest in the development of FEL-based applications in structural biology. Within this framework the EMBL, together with international collaborators from Russia, Sweden and Germany, propose to construct a biology infrastructure at the XFEL facility (expected completion in 2016) to enable biological experiments using the high brilliance, ultrashort pulse duration and high repetition rate coherent X-ray radiation. The proposed biological sample infrastructure facility will provide: - support to the international life-science community in generation and handling of challenging samples in immediate proximity to XFEL instruments. - appropriate selection, quality control and evaluation of samples, including correlative imaging, immediately prior to XFEL experiments. - standardized technology for data interpretation, including computation and validation of structural models. In order to ensure efficient operation of the facility and provide optimal services for the international biological community we seek your input to identify the requirements necessary to support these novel biological imaging experiments. We would appreciate your input in the web-based questionnaire available at http://www.embl-hamburg.de/xfel_cgi-bin/questionnaire The results of this survey will be used to identify the most pressing needs that should be taken into account during planning and construction of the infrastructure. We thank you in advance for your cooperation. __________________________________ Tim Wiegels Predoc @ Lamzin Group, EMBL Hamburg __________________________________ EMBL Hamburg c/o DESY Notkestrasse 85 DE-22603 HAMBURG GERMANY Phone 0049 40 89902-184 Fax 0049 40 89902-149

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Regarding Bonding Pattern and all residue
by Vivek Keshri 30 Jan '12

30 Jan '12

Dear Sir / Madam, I Vivek Keshri writing from Uttar Pradesh India, I am opening docked PDB file in Chimera 1.5.3 and want to identify all residue of receptor and ligand which are involved in binding. Waiting for favorable response... Yours Sincerely, Vivek Keshri +91-8005261512

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Minimisation error
by Kyle Morris 30 Jan '12

30 Jan '12

Hi, I get a minimisation error - Atom type "Br" is not supported by MMTK - when trying to minimise a PDB that contains a bromonaphthalene covalently bound ligand. I have read the post by neelagiri.d at gmail.com and note the Cl substitution does make this work but my Br is part of the molecule and so GAFF/Antechamber should be able to handle it I thought? Really appreciate any help. Best wishes, Kyle

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Re: [Chimera-users] pythonw.exe error
by Gutheil, William 30 Jan '12

30 Jan '12

Im am getting the same error as noted in this post: http://plato.cgl.ucsf.edu/pipermail/chimera-users/2010-December/005790.html Is this a graphics problem? Any suggestions to fix? THanks

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Images
by George Tzotzos 30 Jan '12

30 Jan '12

Hi everybody, When I'm saving images either as tiff or pgn, the void around the image can ON OCCASIONS be quite large. The example attached below. Is there a way of reducing the void space? Regards George

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Chimera output into Collada .dae file format
by Evan Kantrowitz 30 Jan '12

30 Jan '12

Hi, This is the way I got it to work, I exported Chimera scene to VRML (.wrl). Next you need blender. You can download it from http://www.blender.org/download/get-blender/ Then Open Blender. In the upper right corner in the Scene section right click on Lamp and delete it right click on Cube and delete it right click on Camera and delete it Save this file so you don't have to do this every time. I called mine empty_blender_file.blend Either open empty_blender_file.blend or continue from above and read in the the .wrl file from Chimera File -> import->X3D Extensible 3D (.x3d/.wrl) this reads in the file In Blender you need to delete the three lights that came in from Chimera called TOPO, TOPO.001 and TOPO.002 In the upper right corner in the Scene section right click on TOPO and delete it right click on TOPO.001 and delete it right click on TOPO.002 and delete it Now you need to move around the viewport to get it centered In the upper right corner in the Scene section click on the Viewport then press number pad 0 Press the cube icon below the Scene section Now in the transform section move the location x,y,z. When you have it the way you want it is ready for export. File->export->collada (.dae) Done. This file will read into iBooks Author and have somewhat uniform lighting. By the way, .dae files can be opened an checked in Preview. Its easier than going back and forth into the iPad, since you can rotate the image in Preview. Here is a link to a .dae file of 1crn that you can import into iBooks Author or Preview http://dl.dropbox.com/u/4300550/1crn2_mod.dae Hope this helps, let me know if it works for you and if you have any suggestions. Finally, someone needs to write a one step VRML and/or X3D to collada converter that will work with PyMol and Chimera etc. PS It was a little easier from PyMol, if your interested see the post at https://discussions.apple.com/thread/3670156?start=0&tstart=0 PSS. Okino Computer Graphics makes a .wrl and .x3d to .dae converter http://www.okino.com Have fun! ------------------------------------------------------------------- Evan R. Kantrowitz, Ph.D evan.kantrowitz(a)bc.edu<mailto:evan.kantrowitz@bc.edu> Boston College Tel. 617-552-4558 Department of Chemistry FAX 617-552-2705 Merkert Chemistry Center, Rm 239 www2.bc.edu/~kantrow<http://www2.bc.edu/~kantrow> Chestnut Hill, MA 02467 -------------------------------------------------------------------

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Re: [Chimera-users] Chimera output into Collada .dae file format
by Chris Tomlinson 28 Jan '12

28 Jan '12

Hello, I've tried generating several Collada dae files via Meshlab from stl files exported from Chimera and consistently get: The 3D file “benzene.dae” wasn’t added. The scene couldn’t be loaded. I've tried very simple ones as above and more complex ones such as 1CRN.pdb with no success. I also tried generating an xsd file and then converting to dae via Meshlab and got the message: The 3D file “2HHB.pdb.dae” wasn’t added. The files assets could not be consolidated Perhaps the iBooks Author isn't ready to handle these sorts of files as of yet. Chris

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Re: [Chimera-users] Chimera output into Collada .dae file format
by Chris Tomlinson 28 Jan '12

28 Jan '12

Hello, I've tried generating several Collada dae files via Meshlab from stl files exported from Chimera and consistently get: The 3D file “benzene.dae” wasn’t added. The scene couldn’t be loaded. I've tried very simple ones as above and more complex ones such as 1CRN.pdb with no success. I also tried generating an xsd file and then converting to dae via Meshlab and got the message: The 3D file “2HHB.pdb.dae” wasn’t added. The files assets could not be consolidated Perhaps the iBooks Author isn't ready to handle these sorts of files as of yet. Chris

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Re-order models in function of their rmsd regarding a given structure
by Jean Didier Pie Marechal 27 Jan '12

27 Jan '12

Hi everyone, I have a set of protein and would like to morph between them in the smoothy manner. I'd like then, to re-order following the rmsd regarding a given structure. What would be the command-line, script that could do this relatively easily? All the best. JD Dr. Jean-Didier Maréchal Lecturer The Computational Biotechnological Chemistry Team Unitat de Química Física Departament de Química Universitat Autònoma de Barcelona Edifici C.n. 08193 Cerdanyola (Barcelona) Tel: +34.935814936 e-mail: JeanDidier.Marechal(a)uab.es www: http://asklipio.qf.uab.es

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Re: [Chimera-users] Morph conformation: Starting all movies in the same time
by Elaine Meng 27 Jan '12

27 Jan '12

Hi Damien, You would use the "movie" command to control the recording. That is, your script would include movie commands to start recording before the coordset command, stop recording, and then encode into movie file. Command documentation and example movie command scripts: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/movie.html> <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/movies.html#moviecommands> <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/movies.html#examples> I hope this helps, Elaine On Jan 27, 2012, at 5:16 AM, Damien Larivière wrote: > Dear Elaine, Tom and Eric, > > Many many many thanks for that! That's perfect! I have been able to clearly see a real difference between two of the 4 morph conformations. RMSD also indicates differences but it is more difficult to interpret. > > Great! > > I have another question: Since it is possible to display the deformation for the 4 models, can we record a movie of all the morph conformations? > > Damien > > ps: Tom, for your information, I tried coordset #0-3 1,100 but it retrurned "Must specify 1 molecule, got 4". I probably downloaded the daily build (windows 64bits) too early ? > > > On 26/01/2012 20:16, Tom Goddard wrote: >> Hi Damien, >> >> I improved the coordset command so you can say >> >> coordset #0-3 1,100 >> >> in tonight's Chimera daily builds. (Will not be in the Chimera 1.6 release candidate though.) Using multiple commands separated by semicolons or the above single command will play all trajectories in sync. >> >> Tom >> >>> On Jan 26, 2012, at 10:03 AM, Elaine Meng wrote: >>> >>>> You could try putting four coordset commands together with semicolons, e.g. something like: >>>> >>>> coordset #0 1,100; coordset #1 1,100; coordset #2 1,100; coordset #3 1,100 >>>> >>>> That should all be one line... the e-mail program may break it up. You would substitute the model numbers of your morph trajectories and frame numbers as appropriate, and you could include other "coordset" options. >>>> <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/coordset.html> >>>> >>>> I'm not completely sure they would start simultaneously, but that's my best guess of what to try. >>> >>> As far as I know, they should start at the same time. If they don't, let us know! >>> >>> --Eric >>> >> >

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Trajectory analysis: RMSD
by George Tzotzos 27 Jan '12

27 Jan '12

Hi everybody, I'm wondering if there's a way to find out per-residue RMSD fluctuation in a trajectory. I'm trying to find the parts of the backbone that show the greatest RMSD fluctuation against a reference structure. A good weekend to you all George

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HDMI connection to 3D-TV and Chimera
by Jani 26 Jan '12

26 Jan '12

Hi, Has anyone tried running Chimera in a system where the monitor is a 3D capable TV connected with an HDMI (version 1.4a) cable? In principle the synchronization signal for the 3D-glasses should be transmitted along the image through the HDMI cable to the TV, like in 3D blu-ray players. We are planning on purchasing a system like this, but before we do I would like to find out if this setup works well with Chimera. --Jani Jani Seitsonen Aalto University Espoo Finland jani.seitsonen(a)aalto.fi

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CC calculation
by Qing Xie 26 Jan '12

26 Jan '12

Hi, Can anyone help me with calculating correlation coefficient from a .pdb model to a .mrc map? Thank you! Qing

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Morph conformation: Starting all movies in the same time
by Damien Larivière 26 Jan '12

26 Jan '12

Dear all, I have 4 MD movies (corresponding to 4 morph conformations) in the viewport like in the image below. Is it possible to start all the movies in the same time? It would be thus possible to better appreciate visually how much far or close are the different deformations. Thanks Damien Chimera

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Creating a single pdb file from multiple pdb files
by Steven Bottomley 25 Jan '12

25 Jan '12

Hi It is possible to create a single (preferably weighted) protein structure (pdb file) from two or more related protein structures (pdb files)? I guess that this would be something like creating a single (weighted average) of NMR ensemble structures but using any chosen pdb file. Thanks for any help! Regards Steven

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how to make rotation slabs smaller
by Moumita Dutta 25 Jan '12

25 Jan '12

Hello, I am trying to measure rotation using the "measure rotation showslabs t" command in chimera which gives very large slabs. How can I make the slabs smaller ? Any help gratefully appreciated. Thanks

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show viewdock models via command line
by Eric Pettersen 24 Jan '12

24 Jan '12

On Jan 24, 2012, at 6:59 AM, Alex Schneider wrote: > Is there a way to activate/show (...not only select) a loaded > dockview frame using the chimera COMMAND LINE (show frame 1, show > frame 10, show frame 20 ...)? I tried different commands, using > models.submodels combinations, no success, I can select different > submodels, but, I cannot bring them on the screen without clicking > on the dockviewe window. You can show a viewdock model with the 'modeldisp' command, e.g.: modeldisp #0.5 modeldisp turns display of the entire model on without changing the display state of individual atoms, so that if you had undisplayed hydrogens previously for instance, hiding the model with ~modeldisp and then showing it with modeldisp would keep the hydrogens hidden. With tonight's daily build you can activate a model for motion with select 0.5 (and deactivate it with ~select). Prior to tonight's build there was a problem parsing submodel numbers in the select command and you would have to use this kludgey alternative: select 0.5-5 --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu

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Intersurf
by George Tzotzos 24 Jan '12

24 Jan '12

've used intersurf to show the interface area between two different protein sub-units. I'm attaching an image. Is it possible to increase the transparency of the interface area shown in red? I found no way to do so. Many thanks in advance for any suggestions Regards George PS. No attachment as it is 33.5 Mb. By the way, is there a way to reduce the size of tiff images without compromising the quality?

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Intersurf + one more question
by George Tzotzos 24 Jan '12

24 Jan '12

've used intersurf to show the interface area between two different protein sub-units. I'm attaching an image. Is it possible to increase the transparency of the interface area shown in red? I found no way to do so. Many thanks in advance for any suggestions Regards George PS. No attachment as it is 33.5 Mb. By the way, is there a way to reduce the size of tiff images without compromising the quality?

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Re: [Chimera-users] Chimera-Viewer IDEA
by Eric Pettersen 23 Jan '12

23 Jan '12

On Jan 20, 2012, at 6:00 AM, Alex Schneider wrote: > Is there a standalone Chimera-Session-viewer or a way to create such > an viewer? It should be a small tool which can only display, zoom, > rotate a chimera-py-session-file with its bondstyle, background > color AND dockview conformers WITHOUT having the comprehensive > options of the full chimera package, f.e. (options just imaginary): > > chimera-viewer.exe peptidewithhbonds.py -fullscreen > chimera-viewer.exe peptide_10conf_20picosec.py -startmovie > > The idea is to use the small tool just to view a chimera-session > without changing the style or without manipulating bonds or anything > else, JUST VIEW (o:. You could use that tool for presentations at a > conference. > > Normally I manipulate my molecules with chimera and export a vrml- > file for that task. BUT: > > I want to view my dynamic results as rotatable trajectory. I use the > dockview tool for that task. > > Ok, I know, I can just use the full chimera package to visualize my > results, but I just want to tell you my idea. Hi Alex, We don't have plans for the "Chimera Lite" you describe, but we do have some plans that nonetheless may be of some help. One thing we have right now (in the 1.6 daily build) is "WebGL" export [under File...Export], which modern browsers can show directly without any plug-ins (though many browsers currently need to have this cutting- edge capability explicitly "turned on" by the user, see: get.webgl.org) This may be more convenient than showing VRML. The generated HTML file, when shown in a browser, supports the normal "embedded trackball" Chimera mouse motions for rotating and scaling. We are actively working on improving the performance of exported WebGL, but it still can be slow for large systems. We also intend to leverage WebGL further and implement a subset of Chimera directly as HTML displayable in modern web browsers. This will take some time to get going and even then display of trajectories is doubtful. It's a lot closer to your Chimera Lite idea though. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu P.S. Thanks for the compliments in the original mail! I trimmed them off the above so that other people just got the "meat". :-)

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Procedure for modelling a homo-dimer?
by Ashfield, Thomas 23 Jan '12

23 Jan '12

hi, As a novice Chimera user I'm just wondering if it's possible to model a homo-dimer using Modeller with Chimera as the user interface? I'm familiar with the steps required to model the structure of a single chain but I'm not sure how to alter the procedure for a homo-dimer.. Any help is much appreciated, Tom Ashfield / Indiana University

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inertia axis
by Luca Pellegrini 23 Jan '12

23 Jan '12

Hello, Can you please explain how the inertia axis is calculated in: Tools -> Structural analysis -> Structure Measurements -> Define Axes when one uses the 'Selected atoms' and 'Mass weighting' option? Formally one can define three principal axes of inertia for an object, but only one axis seems to be calculated. Thanks, Luca Luca Pellegrini Department of Biochemistry University of Cambridge 80 Tennis Court Road Cambridge CB2 1GA - UK Email: lp212(a)cam.ac.uk Tel: 0044-1223-760469 Fax: 0044-1223-766002 Sanger building, room 3.59

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save / restore camera angles
by Greenberg, Charles 22 Jan '12

22 Jan '12

I'd like to be able to manipulate things at various angles and be able to return back to a fixed camera view for when I want to save an image. I want to take a series of images with things colored differently, but they won't look quite the same if I have to manually try to move the camera each images. Does that make sense? Thanks. --Charles

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matchmaker
by David Stokes 20 Jan '12

20 Jan '12

Is there a way to align two models based on a subset of residues selected from each model (or even just a subset of residues from the reference molecule). I haven't found it and this would really be helpful. Thanks, David -- David L. Stokes Skirball Institute, NYU Medical Center tel: 212-263-1580 http://saturn.med.nyu.edu/~stokes ---- New York Structural Biology Center tel: 212-939-0660 x9116 http://nysbc.org/ fax: 646-219-0300

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Chimera output into Collada .dae file format
by Evan Kantrowitz 20 Jan '12

20 Jan '12

Hi, The new iBooks Author system uses the collada .dae for its 3D widget. Chimera does not seem to output this format, is that correct? Does anyone know the best way to convert one of the available save scene formats to a collada .dae file. Thanks Evan R. Kantrowitz, Ph.D Boston College

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Is it possible to change the protonation state of only one residue (histidine) of a protein ....
by Sergio Garay 19 Jan '12

19 Jan '12

Hi all I'd like to know if it is possible to change the protonatation state of only one particular residue (histidine) in my protein.. I've been trying to do it using addh tool but with no success, I think it can only work with the protein as a whole, isn' it ? Please, any suggestion is welcomed Sergio -- Sergio Garay Dr. en Ciencias Biológicas Facultad de Bioquimica y Cs. Biológicas Universidad Nacional del Litoral Santa Fe - Argentina C.C. 242 - Ciudad Universitaria - C.P. S3000ZAA Argentina Ph. +54 (342) 4575-213 Fax. +54 (342) 4575-221

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Distance label
by Damien Larivière 19 Jan '12

19 Jan '12

Dear all, I often use the distance tool in order to display the distance between two atoms. It is possible to set several parameters to render the distance (line, stick, color, display the Angstrom symbol or not,...). I would like to increase the size of the label indicating the distance in Angstrom, and eventually to move the label somewhere else in the viewport. Is it possible to do that? Thanks Damien

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DNA Ribbon
by Yoshus Kumka 18 Jan '12

18 Jan '12

Hello, Does anyone know how to assign ribbon attributes to DNA... So I created a stretch of DNA in Spartan and converted the file to pdb which does not contain any attributes such as helical information to automatically have chimera show backbone as a ribbon... I would like to display the DNA backbone as a ribbon and show the bases... But I don't know how to assign the backbone atoms a ribbon property... Please help Thanks

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Minimizing RNA, no MMTK name for H3"
by Tom Goddard 18 Jan '12

18 Jan '12

I'm trying to minimize a few RNA nucleotides using Chimera (Tools / Structure Editing / Minimize Structure) but I get the error message No MMTK name for atom H3" in standard residue C. Chimera adds hydrogens and creates this H3" atom on the 3' terminus (O3' atom) of the RNA. Is there some trick to terminate the 3' end of the RNA so MMTK minimization will work? Here's an example of the problem open 2d1b del ~ :39.B min spec #0 nogui true Thanks! Tom

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Using local PDB file for homology modelling
by Steven Bottomley 18 Jan '12

18 Jan '12

Hi Is there any way to use a pdb structure file stored locally for homology modelling using the Chimera interface to Modeller? Presently the only option seems to be an automatic association from the pdb database. I simply want to use my own structure file as a template and not the one in the pdb database. Thanks for your help.

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morph and 2dlabels
by Brunner,Matthias 17 Jan '12

17 Jan '12

Hi, I have generated a movie in which a morph "loop" between volume A and B is running while the volume is rotating...this works fine. Is there a convenient way to fade in a 2D label whenever the volume B endpoint is reached during morphing (at exactly this frame and maybe a few adjacent ones to make it smoother)? Even better would be if it were possible to label both endpoints (as "volume A" and "volume B"). In effect, this should result in a 2dlabels fade-in/out loop that is synchronous with the morph loop. I would greatly appreciate your help! Best regards -- Matthias Brunner <matthias.brunner(a)imba.oeaw.ac.at> PhD student, Marlovits Lab -Research Institute of Molecular Pathology (IMP) -Inst of Molecular Biotechnology of the Austrian Academy of Sciences (IMBA) Dr. Bohr-Gasse 3, A-1030 Vienna, Austria Phone: +43 1 79044 4791

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MD simulation
by Suda Ravindran 16 Jan '12

16 Jan '12

Dear list, I am new to MD simulation, so please forgive me.. I am working on membrane proteins and would like to know if Chimera can be used to do MD simulation right from scratch. If yes, can you guide me on how to do it for a protein in (a) free state (i.,e., only with the protein of interest) and (b) protein docked with its ligand... please help me out..!! Best, Suda

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Re: [Chimera-users] modeller chimera interface
by Mahmoud Soliman 15 Jan '12

15 Jan '12

Dear Eric, Thanks so much for your prompt response. Your suggestion, in deed, sorted the problem out. Best Wishes Mahmoud ************************************ Mahmoud E. Soliman B.Pharm, M.Pharm, MPhil/PhD (Bath, UK) Senior Lecturer - Pharmaceutical Chemistry School of Pharmacy and Pharmacology Faculty of Health Science University of KwaZulu Natal Westville Campus Private Bag X54001 Durban 4000 South Africa Tel. 0312607413 *********************************** Mahmoud E. Soliman (PhD) Computational Chemistry & Modeling Department of Chemistry University of Bath Bath BA2 7AY United Kingdom http://people.bath.ac.uk/mess20/ http://www.bath.ac.uk/person/812559 ********************************** >>> Eric Pettersen 01/13/12 9:30 PM >>> This was also submitted to chimera-bugs (which was the appropriate place for it). For the benefit of anyone searching the mailing-list archive in the future, here is my response on the bug report... The error indicates that you access the web via a proxy server and that you haven't configured Chimera to use the proxy server. Go to Favorites->Preferences and in the resulting dialog change the settings so that Chimera is using your proxy server. Remember to click 'Save' afterward so that the settings will be used in future Chimera sessions. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu On Jan 13, 2012, at 5:59 AM, Mahmoud Soliman wrote: > Dear support, > > I am actually using Chimera as a GUI for modeller and I came across > this nice video tutorial (http://plato.cgl.ucsf.edu/chimera/videodoc/Modeller/ > ) but I keep getting some bugs at different stages as follow: > > 1- When I am trying to fetch ID via UniProt, I get the following bug: > > Exception in Tk callback > Function: (type: 'function'>) > Args: () > Traceback (innermost last): > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/ > site-packages/Pmw/Pmw_1_3/lib/PmwBase.py", line 1747, in __call__ > return apply(self.func, args) > File "/Applications/Chimera.app/Contents/Resources/share/chimera/ > baseDialog.py", line 449, in command > getattr(s, buttonFuncName(txt))() > File "/Applications/Chimera.app/Contents/Resources/share/chimera/ > baseDialog.py", line 700, in OK > self.Apply() > File "/Applications/Chimera.app/Contents/Resources/share/chimera/ > fetch.py", line 210, in Apply > func(code, **kw) > File "/Applications/Chimera.app/Contents/Resources/share/ > SeqAnnotations/ChimeraExtension.py", line 27, in showUniprotSeq > self.module().showUniprotSeq(ident) > File "/Applications/Chimera.app/Contents/Resources/share/ > SeqAnnotations/__init__.py", line 291, in showUniprotSeq > acc = mapUniprotNameID(ident) > File "/Applications/Chimera.app/Contents/Resources/share/ > SeqAnnotations/__init__.py", line 61, in mapUniprotNameID > response = urllib2.urlopen(request) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/ > urllib2.py", line 126, in urlopen > return _opener.open(url, data, timeout) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/ > urllib2.py", line 400, in open > response = meth(req, response) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/ > urllib2.py", line 513, in http_response > 'http', request, response, code, msg, hdrs) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/ > urllib2.py", line 438, in error > return self._call_chain(*args) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/ > urllib2.py", line 372, in _call_chain > result = func(*args) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/ > urllib2.py", line 521, in http_error_default > raise HTTPError(req.get_full_url(), code, msg, hdrs, fp) > : HTTP Error 407: Proxy Authentication > Required > > HTTPError: HTTP Error 407: Proxy Authentication Required > > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/ > urllib2.py", line 521, in http_error_default > raise HTTPError(req.get_full_url(), code, msg, hdrs, fp) > > See reply log for Python traceback. > > > 2- I tried to avoid the former step by downloading the sequence file > (FASTA) and read it in chimera. But even when I tried Tools -- > >sequence --> PDB/Uniprot --> tools--> Blast Protein it took ages > and it gives me this message: > > Blast web server appear to be down and that is the reply log: > Traceback from web service request: > Traceback (most recent call last): > File "/Applications/Chimera.app/Contents/Resources/share/ > WebServices/opal_client.py", line 31, in __init__ > self._setup(serviceName, opalURL, sessionData) > File "/Applications/Chimera.app/Contents/Resources/share/ > WebServices/opal_client.py", line 84, in _setup > resp = self.appServicePort.getAppMetadata(req) > File "/Applications/Chimera.app/Contents/Resources/share/ > WebServices/AppService_client.py", line 40, in getAppMetadata > response = self.binding.Receive(getAppMetadataResponse.typecode) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/ > site-packages/ZSI/client.py", line 531, in Receive > self.ReceiveSOAP(**kw) > File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/ > site-packages/ZSI/client.py", line 416, in ReceiveSOAP > 'Response is "%s", not "text/xml"' % self.reply_headers.type) > TypeError: Response is "text/html", not "text/xml" > > Typically, if you get a TypeError, it's a problem on the remote server > and it should be fixed shortly. If you get a different error or > get TypeError consistently for more than a day, please report the > problem using the Report a Bug... entry in the Help menu. Please > include the traceback printed above as part of the problem > description. > Traceback from Blast request: > Traceback (most recent call last): > File "/Applications/Chimera.app/Contents/Resources/share/blastpdb/ > Parser.py", line 519, in _initBlast > self.opal = OpalService(service) > File "/Applications/Chimera.app/Contents/Resources/share/ > WebServices/opal_client.py", line 43, in __init__ > raise NonChimeraError("Web service appears " > NonChimeraError: Web service appears to be down. See Reply Log for > more details. > > Typically, if you get a TypeError, it's a problem on the remote server > and it should be fixed shortly. If you get a different error or > get TypeError consistently for more than a day, please report the > problem using the Report a Bug... entry in the Help menu. Please > include the traceback printed above as part of the problem > description. > Blast web service appears to be down. See Reply Log for more details. > > > Any help on this matter would be appreciated > > Best wishes > Mahmoud Please find our Email Disclaimer here: http://www.ukzn.ac.za/disclaimer/

1 0

modeller chimera interface
by Mahmoud Soliman 13 Jan '12

13 Jan '12

Dear support, I am actually using Chimera as a GUI for modeller and I came across this nice video tutorial (http://plato.cgl.ucsf.edu/chimera/videodoc/Modeller/) but I keep getting some bugs at different stages as follow: 1- When I am trying to fetch ID via UniProt, I get the following bug: <class 'urllib2.HTTPError'> Exception in Tk callback Function: <function command at 0x10a113848> (type: <type 'function'>) Args: () Traceback (innermost last): File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/site-packages/Pmw/Pmw_1_3/lib/PmwBase.py", line 1747, in __call__ return apply(self.func, args) File "/Applications/Chimera.app/Contents/Resources/share/chimera/baseDialog.py", line 449, in command getattr(s, buttonFuncName(txt))() File "/Applications/Chimera.app/Contents/Resources/share/chimera/baseDialog.py", line 700, in OK self.Apply() File "/Applications/Chimera.app/Contents/Resources/share/chimera/fetch.py", line 210, in Apply func(code, **kw) File "/Applications/Chimera.app/Contents/Resources/share/SeqAnnotations/ChimeraExtension.py", line 27, in showUniprotSeq self.module().showUniprotSeq(ident) File "/Applications/Chimera.app/Contents/Resources/share/SeqAnnotations/__init__.py", line 291, in showUniprotSeq acc = mapUniprotNameID(ident) File "/Applications/Chimera.app/Contents/Resources/share/SeqAnnotations/__init__.py", line 61, in mapUniprotNameID response = urllib2.urlopen(request) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/urllib2.py", line 126, in urlopen return _opener.open(url, data, timeout) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/urllib2.py", line 400, in open response = meth(req, response) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/urllib2.py", line 513, in http_response 'http', request, response, code, msg, hdrs) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/urllib2.py", line 438, in error return self._call_chain(*args) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/urllib2.py", line 372, in _call_chain result = func(*args) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/urllib2.py", line 521, in http_error_default raise HTTPError(req.get_full_url(), code, msg, hdrs, fp) <class 'urllib2.HTTPError'>: HTTP Error 407: Proxy Authentication Required HTTPError: HTTP Error 407: Proxy Authentication Required File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/urllib2.py", line 521, in http_error_default raise HTTPError(req.get_full_url(), code, msg, hdrs, fp) See reply log for Python traceback. 2- I tried to avoid the former step by downloading the sequence file (FASTA) and read it in chimera. But even when I tried Tools -->sequence --> PDB/Uniprot --> tools--> Blast Protein it took ages and it gives me this message: Blast web server appear to be down and that is the reply log: Traceback from web service request: Traceback (most recent call last): File "/Applications/Chimera.app/Contents/Resources/share/WebServices/opal_client.py", line 31, in __init__ self._setup(serviceName, opalURL, sessionData) File "/Applications/Chimera.app/Contents/Resources/share/WebServices/opal_client.py", line 84, in _setup resp = self.appServicePort.getAppMetadata(req) File "/Applications/Chimera.app/Contents/Resources/share/WebServices/AppService_client.py", line 40, in getAppMetadata response = self.binding.Receive(getAppMetadataResponse.typecode) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/site-packages/ZSI/client.py", line 531, in Receive self.ReceiveSOAP(**kw) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/site-packages/ZSI/client.py", line 416, in ReceiveSOAP 'Response is "%s", not "text/xml"' % self.reply_headers.type) TypeError: Response is "text/html", not "text/xml" Typically, if you get a TypeError, it's a problem on the remote server and it should be fixed shortly. If you get a different error or get TypeError consistently for more than a day, please report the problem using the Report a Bug... entry in the Help menu. Please include the traceback printed above as part of the problem description. Traceback from Blast request: Traceback (most recent call last): File "/Applications/Chimera.app/Contents/Resources/share/blastpdb/Parser.py", line 519, in _initBlast self.opal = OpalService(service) File "/Applications/Chimera.app/Contents/Resources/share/WebServices/opal_client.py", line 43, in __init__ raise NonChimeraError("Web service appears " NonChimeraError: Web service appears to be down. See Reply Log for more details. Typically, if you get a TypeError, it's a problem on the remote server and it should be fixed shortly. If you get a different error or get TypeError consistently for more than a day, please report the problem using the Report a Bug... entry in the Help menu. Please include the traceback printed above as part of the problem description. Blast web service appears to be down. See Reply Log for more details. Any help on this matter would be appreciated Best wishes Mahmoud ************************************ Mahmoud E. Soliman B.Pharm, M.Pharm, MPhil/PhD (Bath, UK) Senior Lecturer - Pharmaceutical Chemistry School of Pharmacy and Pharmacology Faculty of Health Science University of KwaZulu Natal Westville Campus Private Bag X54001 Durban 4000 South Africa Tel. 0312607413 *********************************** Mahmoud E. Soliman (PhD) Computational Chemistry & Modeling Department of Chemistry University of Bath Bath BA2 7AY United Kingdom http://people.bath.ac.uk/mess20/ http://www.bath.ac.uk/person/812559 ********************************** Please find our Email Disclaimer here: http://www.ukzn.ac.za/disclaimer/

2 1

Electrostatics potential of amino acid residues
by Ankush Sharma 13 Jan '12

13 Jan '12

Regards all, i wanted to calculate the calculate the Electrostatics potential associated with a specific part of the protein and differentiate from the other part of protein. How can it Possible . is there any method apart from MD to plot a graph of both to diffrentiate Quantitatively the The Potential Thanks in advance Ankush Sharma On Fri, Jan 13, 2012 at 5:54 PM, <chimera-users-request(a)cgl.ucsf.edu> wrote: > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > or, via email, send a message with subject or body 'help' to > chimera-users-request(a)cgl.ucsf.edu > > You can reach the person managing the list at > chimera-users-owner(a)cgl.ucsf.edu > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Chimera-users digest..." > > > Today's Topics: > > 1. issue in the installation (kaushlesh mishra) > 2. Fwd: Re: issue in the installation (Greg Couch) > 3. going through saved scenes (Bala subramanian) > 4. modeller chimera interface (Mahmoud Soliman) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 12 Jan 2012 19:37:50 +0530 > From: kaushlesh mishra <kaushelesh.mishra(a)gmail.com> > To: "chimera-users(a)cgl.ucsf.edu" <chimera-users(a)cgl.ucsf.edu> > Subject: [Chimera-users] issue in the installation > Message-ID: > <CAOMCm+pMFrOJfGnk6v7-+ULpVs8XMJDC+6RW1eqZkZj_k03qGw(a)mail.gmail.com > > > Content-Type: text/plain; charset=ISO-8859-1 > > Hi, > I?ve tried hardly to intall the last Chimera version for Windows (chimera > 1.5.3), but at the phyton execution time, I have this message: "Unable > to execute file: C\Archivos de programa\Chimera 1.5.3rc\phyton.exe > Create process failed; code 14001" > Ifound this error and it possible solution in internet, without any > success. Could you help me? > > -- > Regards > > Kaushlesh Mishra > > > > ------------------------------ > > Message: 2 > Date: Thu, 12 Jan 2012 13:11:59 -0800 > From: Greg Couch <gregc(a)cgl.ucsf.edu> > To: Chimera-users(a)cgl.ucsf.edu > Subject: [Chimera-users] Fwd: Re: issue in the installation > Message-ID: <4F0F4C9F.8050703(a)cgl.ucsf.edu> > Content-Type: text/plain; charset="iso-8859-1"; Format="flowed" > > FYI > > -------- Original Message -------- > Subject: Re: [Chimera-users] issue in the installation > Date: Thu, 12 Jan 2012 12:58:39 -0800 > From: Greg Couch <gregc(a)cgl.ucsf.edu> > To: kaushlesh mishra <kaushelesh.mishra(a)gmail.com> > > > > On 01/12/2012 06:07 AM, kaushlesh mishra wrote: > > Hi, I?ve tried hardly to intall the last Chimera version for Windows > > (chimera 1.5.3), but at the phyton execution time, I have this > > message: "Unable to execute file: C\Archivos de programa\Chimera > > 1.5.3rc\phyton.exe Create process failed; code 14001" Ifound this > > error and it possible solution in internet, without any success. Could > > you help me? > > Hello, > > The last time I saw this, it was because the computer didn't have the > Microsoft Visual Studio 2008 runtime installed. Please try installing > the runtime from Microsoft at > > http://www.microsoft.com/downloads/en/details.aspx?FamilyID=9b2da534-3e03-4… > < > http://www.microsoft.com/downloads/en/details.aspx?FamilyID=9b2da534-3e03-4… > > > and then see if the chimera installation works. > > HTH, > > Greg > >

3 7

going through saved scenes
by Bala subramanian 13 Jan '12

13 Jan '12

Friends, I save several scenes with 'scene name 01, scene name 02' etc. I wanted to go through the saved scenes one by one and record a movie. But i dnt know how to do it. Please enlighten me on this. I tried fly command to go through the scenes in succession with 'fly 01 02 03' but it throws me the following error IndexError: list index out of range File "/home/cbala/.local/UCSF-Chimera-2012-01-12/share/Fly/fly.py", line 73, in view_parameters for mid,xf in positions[pnames[0]][5].items(): Thanks, -- C. Balasubramanian

2 1

Fwd: Re: issue in the installation
by Greg Couch 12 Jan '12

12 Jan '12

FYI -------- Original Message -------- Subject: Re: [Chimera-users] issue in the installation Date: Thu, 12 Jan 2012 12:58:39 -0800 From: Greg Couch <gregc(a)cgl.ucsf.edu> To: kaushlesh mishra <kaushelesh.mishra(a)gmail.com> On 01/12/2012 06:07 AM, kaushlesh mishra wrote: > Hi, I´ve tried hardly to intall the last Chimera version for Windows > (chimera 1.5.3), but at the phyton execution time, I have this > message: "Unable to execute file: C\Archivos de programa\Chimera > 1.5.3rc\phyton.exe Create process failed; code 14001" Ifound this > error and it possible solution in internet, without any success. Could > you help me? Hello, The last time I saw this, it was because the computer didn't have the Microsoft Visual Studio 2008 runtime installed. Please try installing the runtime from Microsoft at http://www.microsoft.com/downloads/en/details.aspx?FamilyID=9b2da534-3e03-4… <http://www.microsoft.com/downloads/en/details.aspx?FamilyID=9b2da534-3e03-4…> and then see if the chimera installation works. HTH, Greg

1 0

issue in the installation
by kaushlesh mishra 12 Jan '12

12 Jan '12

Hi, I´ve tried hardly to intall the last Chimera version for Windows (chimera 1.5.3), but at the phyton execution time, I have this message: "Unable to execute file: C\Archivos de programa\Chimera 1.5.3rc\phyton.exe Create process failed; code 14001" Ifound this error and it possible solution in internet, without any success. Could you help me? -- Regards Kaushlesh Mishra

1 0

Re: [Chimera-users] Measure relative orientation of molecules
by Tom Goddard 10 Jan '12

10 Jan '12

Hi Ed, Yeah for chains A and B in a single PDB file use match :.A :.B move false show true which will report in the reply log Motion from original file coordinates Matrix rotation and translation 0.86421485 0.50312170 -0.00112044 0.02930667 -0.50311880 0.86421463 0.00213137 0.02433383 0.00204064 -0.00127825 0.99999710 48.44760893 Axis -0.00338844 -0.00314144 -0.99998932 Axis point -0.30430942 0.18590569 0.00000000 Rotation angle (degrees) 30.20700574 Shift along axis -48.44726749 This requires a Chimera daily build http://www.cgl.ucsf.edu/chimera/download.html#daily since the 1 year old production release (1.5.3) does not allow matching two parts of the same molecule. The above will only work if chains A and B have identical atoms. If they differ in any way you can try specifying equivalent sets of atoms, for example CA only, "match :.A@CA :.B@CA move false show true". If the sequences differ then you will need to use MatchMaker and it still requires two separate models and you could use two copies of the same PDB file. Sorry I read your original question too quickly. Tom > Hi, > There is actually no map involved. The PDB coordinate system has the > axis at x=0, y=0 (along z). I am not trying to fit these, only to look > at the angles within this PDB file. > Regards, > Ed > > On 1/10/2012 6:31 PM, Tom Goddard wrote: >> >>> Hi, >>> It is not obvious to me if there is a simple way to do this in >>> Chimera. Given a PDB file containing a number of chains of identical >>> molecules arranged into a helix, but without exact helical symmetry, >>> is there some way to measure the rotation between adjacent chains? I >>> imagine that I can use MatchMaker, and then convert the resulting >>> rotation matrix to the angle about the helical axis... >>> Regards, >>> Ed >> >> Hi Ed, >> >> If PDB models #1 and #2 are fit to a filament map you can use >> Chimera command >> >> measure rotation #1 #2 >> >> which will produce output in the Reply Log (menu Favorites / Reply >> Log) like >> >> Position of 1mwk (#2) relative to 1mwk (#1) coordinates: >> Matrix rotation and translation >> 0.89907669 -0.42653054 -0.09865501 -14.80260678 >> 0.38452015 0.87709721 -0.28782762 9.59677669 >> 0.20929731 0.22084426 0.95258724 -47.13790770 >> Axis 0.50580078 -0.30621414 0.80647286 >> Axis point 19.41814624 18.14474471 -0.00000000 >> Rotation angle (degrees) 30.18795070 >> Shift along axis -48.44128198 >> >> This specifies the rotation in PDB #1 coordinates, not the >> coordinates of the map these two molecules have been fit into. It is >> described as a 3x3 rotation matrix and a translation (4th column of >> above matrix). And it is equivalently described as an axis, point on >> the axis, rotation angle and shift along the axis. The command will >> also show in the graphics window the axis of rotation for this latter >> specification. >> >> Unfortunately there is not an option to express this rotation in the >> map coordinate system which is probably what you are interested in. >> Here's a way to do that though. Fit the first molecule in the map. >> Then write out that PDB file using the map coordinates using Chimera >> menu File / Save PDB... with the "Relative to model mymap.mrc" option >> enabled. Now close that fit molecule and open the saved PDB. It has >> the same coordinate system as the map. Open a second copy of that >> PDB and fit it in another position in the map. Then use the "measure >> rotation #1 #2" command (can be shortened to "me rot #1 #2"). >> >> I'll see if I can easily add an option to the measure rotation >> command to report the result in the map coordinate system. >> >> Tom >> >

1 0

Measure relative orientation of molecules
by Tom Goddard 10 Jan '12

10 Jan '12

> Hi, > It is not obvious to me if there is a simple way to do this in > Chimera. Given a PDB file containing a number of chains of identical > molecules arranged into a helix, but without exact helical symmetry, > is there some way to measure the rotation between adjacent chains? I > imagine that I can use MatchMaker, and then convert the resulting > rotation matrix to the angle about the helical axis... > Regards, > Ed Hi Ed, If PDB models #1 and #2 are fit to a filament map you can use Chimera command measure rotation #1 #2 which will produce output in the Reply Log (menu Favorites / Reply Log) like Position of 1mwk (#2) relative to 1mwk (#1) coordinates: Matrix rotation and translation 0.89907669 -0.42653054 -0.09865501 -14.80260678 0.38452015 0.87709721 -0.28782762 9.59677669 0.20929731 0.22084426 0.95258724 -47.13790770 Axis 0.50580078 -0.30621414 0.80647286 Axis point 19.41814624 18.14474471 -0.00000000 Rotation angle (degrees) 30.18795070 Shift along axis -48.44128198 This specifies the rotation in PDB #1 coordinates, not the coordinates of the map these two molecules have been fit into. It is described as a 3x3 rotation matrix and a translation (4th column of above matrix). And it is equivalently described as an axis, point on the axis, rotation angle and shift along the axis. The command will also show in the graphics window the axis of rotation for this latter specification. Unfortunately there is not an option to express this rotation in the map coordinate system which is probably what you are interested in. Here's a way to do that though. Fit the first molecule in the map. Then write out that PDB file using the map coordinates using Chimera menu File / Save PDB... with the "Relative to model mymap.mrc" option enabled. Now close that fit molecule and open the saved PDB. It has the same coordinate system as the map. Open a second copy of that PDB and fit it in another position in the map. Then use the "measure rotation #1 #2" command (can be shortened to "me rot #1 #2"). I'll see if I can easily add an option to the measure rotation command to report the result in the map coordinate system. Tom

1 0

minimization using python
by divya neelagiri 10 Jan '12

10 Jan '12

Hello, I am using python to go through all the files in a directory and minimize them using chimera. But the problem is I get and error when I try to minimize a file having Br. I have a lot of files in that directory. So is there any way by which I can skip the file that has error and go onto the next file? Any suggestion would br greatly appreciated. Thank you, Divya On Sat, Jan 7, 2012 at 2:51 PM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > Hi George, > I didn't have a problem when I tried Intersurf, so must be something > specific. > > To report a problem, please use Help... Report a Bug in the Chimera menu > and include any information (you can attach a session file or structure > file and describe all steps you did) needed to reproduce the problem. > > The chimera-users email address is for meant discussion and questions, not > bug reports. > > Thanks, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab > Department of Pharmaceutical Chemistry > University of California, San Francisco > > > > On Jan 7, 2012, at 10:15 AM, George Tzotzos wrote: > > > Hi Elaine, > > > > I've done so. It kick an error message "AttributeError: 'NoneType' > object has no attribute 'atoms'". Please see below. > > > > Many thanks for your help > > > > George > > > > > > #0, chain A: odorant binding protein > > #0, chain B: odorant binding protein > > <type 'exceptions.AttributeError'> Exception in Tk callback > > Function: <function command at 0x12e233f50> (type: <type 'function'>) > > Args: () > > Traceback (innermost last): > > File > "/Applications/Chimera.app/Contents/Resources/lib/python2.7/site-packages/Pmw/Pmw_1_3/lib/PmwBase.py", > line 1747, in __call__ > > return apply(self.func, args) > > File > "/Applications/Chimera.app/Contents/Resources/share/chimera/baseDialog.py", > line 438, in command > > getattr(s, buttonFuncName(txt))() > > File > "/Applications/Chimera.app/Contents/Resources/share/Intersurf/Intersurf.py", > line 173, in Apply > > bias, prune, pruneDistance) > > File > "/Applications/Chimera.app/Contents/Resources/share/Intersurf/Intersurf.py", > line 179, in doApply > > m1_list = SurfMaker.GetAtomList(m1, m2, pruneDistance) > > File > "/Applications/Chimera.app/Contents/Resources/share/Intersurf/SurfMaker.py", > line 69, in GetAtomList > > rList = _pruneResidues(rList, prune, pruneDist) > > File > "/Applications/Chimera.app/Contents/Resources/share/Intersurf/SurfMaker.py", > line 46, in _pruneResidues > > rCentroids = _getCentroids(rList) > > File > "/Applications/Chimera.app/Contents/Resources/share/Intersurf/SurfMaker.py", > line 33, in _getCentroids > > for a in r.atoms: > > <type 'exceptions.AttributeError'>: 'NoneType' object has no attribute > 'atoms' > > > > AttributeError: 'NoneType' object has no attribute 'atoms' > > > > File > "/Applications/Chimera.app/Contents/Resources/share/Intersurf/SurfMaker.py", > line 33, in _getCentroids > > for a in r.atoms: > > > > On Jan 7, 2012, at 7:01 PM, Elaine Meng wrote: > > > >> Hi George, > >> Make sure you have the pruning option turned on (check the box for > "Residue centroid distance pruning") or else the distance setting won't > have any effect. That is probably the problem. > >> Best, > >> Elaine > >> ----- > >> Elaine C. Meng, Ph.D. > >> UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab > >> Department of Pharmaceutical Chemistry > >> University of California, San Francisco > >> > >> > >> > >> On Jan 7, 2012, at 9:48 AM, George Tzotzos wrote: > >> > >>> Hi everybody and happy New Year > >>> > >>> I'm using Intersurf to define the interface between two sub-units of a > protein. > >>> > >>> Intersurf selects the atoms which appear to be far from the interface. > Changing the prune distance from the default value of 30 to, say 10 or less > has no effect on the atom selection. Is this right? Is there a way to > select atoms that lie, say 5 Angstrom on either side of the interface. > >>> > >>> Thanks and best regards > >>> > >>> George > >>> > >> > > > > > _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu > http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users >

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Attribute Error!
by Asma Tahir 10 Jan '12

10 Jan '12

Greetings! I encountered error while using the Modeller tools from the Structure Menu. I have tried this function using .aln , .pir, .ali files but i encountered problem. The error is as below: *Attribute Error: Templateseq instance has no attribute 'status'.* ** If I will try to fetch PDB through ID, it is giving me error of "Error during PDB fetch". I read the archives of the chimera on site and changed the www.rcsb.org to the IP Address, as written, in init.py and fetch.py but still the same error. I am using Windows 7. The downloaded chimera version is 1.5.3 win 64. Kindly advice. Thanks in advance, *Asma Ishaq Tahir* *Research Technical Assistant*

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