- Chimera-users - RBVI Mailing Lists

Re: [Chimera-users] Chimera-users Digest, Vol 134, Issue 4
by Boaz Shaanan 03 Jun '14

03 Jun '14

Thanks a lot Tom, This is wonderful. I'll try it as soon as it's on the site. Boaz Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel E-mail: bshaanan(a)bgu.ac.il Phone: 972-8-647-2220 Skype: boaz.shaanan Fax: 972-8-647-2992 or 972-8-646-1710 Message: 7 Date: Tue, 3 Jun 2014 11:52:46 -0700 From: Tom Goddard <goddard(a)sonic.net> To: Boaz Shaanan <bshaanan(a)bgu.ac.il>, "Hurt, Darrell (NIH/NIAID) [E]" <darrellh(a)niaid.nih.gov> Cc: "chimera-users(a)cgl.ucsf.edu" <chimera-users(a)cgl.ucsf.edu> Subject: Re: [Chimera-users] About direct fetching biological assemblies into Chimera Message-ID: <2FF03268-945D-4B45-B2BE-1A7B17370069(a)sonic.net> Content-Type: text/plain; charset=windows-1252 Hi Darrell, Boaz, I made a few improvement to the fetching of PDB biological unit files that will be in tonight?s daily build. 1) Made fetching biounit give each assembly a separate top level model id number and separate color. Before all the assemblies were grouped together in Model Panel, and now each assembly is on a separate line in Model Panel. 2) Renamed biounit file type and prefix from pdbbuID to biounitID. So use Chimera command ?open biounitID:1hho?. 3) Allowed specifing a specific biounit by number using pdb id plus "." followed by number, eg. 3fad.2. This works in the Fetch by Id dialog and on the command-line. Also to fetch a few different biounits you can use 3xyz.1.3.8 with each . specifying another assembly number. Used "." instead of comma since commas separate multiple identifiers in the fetch dialog. Tom On Jun 3, 2014, at 5:52 AM, Boaz Shaanan <bshaanan(a)bgu.ac.il> wrote: > Hi Tom, > > This is a nice addition but can you ALSO give the option of fetching just one of the biological assemblies? It is my experience that biological assemblies for a particular pdb entry consist of one correct assembly, in the sense of biological function corresponding to the description given by the depositors and other assemblies. I usually flip between the assemblies on the RCSB website before deciding which one to fetch. With your new addition this of course can all be done now in Chimera but if possible, I'd rather not waste time and disk space with meaningless assemblies. What do you think? > > Cheers, > > Boaz ------------------------------ _______________________________________________ Chimera-users mailing list Chimera-users(a)cgl.ucsf.edu http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users End of Chimera-users Digest, Vol 134, Issue 4 *********************************************

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<< creating MOL2 files with different SET records >>
by Hatuey Hack 03 Jun '14

03 Jun '14

Hello, I will like to know if it is possible with Chimera to create MOL2 files that include other MOL2 records like these: @<TRIPOS>SET ATOM$BY_TYPE STATIC ATOMS COLORGROUP SYSTEM 5 1 2 3 4 5 LINK_HS STATIC ATOMS <user> **** 4 2 3 4 5 @<TRIPOS>NORMAL @<TRIPOS>FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 2 0 0 0 0 0 0 0 0 0 0 0 0 Best regards, Hatuey

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Saving Sessions with surface data
by Arjun Dayal 03 Jun '14

03 Jun '14

Hi, I imported several .STL files into Chimera that I generated using TrakEM2. These import as individual surface objects in Chimera. I am then able to color the objects differently and generate some publication-quality screenshots. However, I am unable to save and restore the Chimera session. Upon trying to restore the session, I am presented with a blank screen. The program does not report any errors and even says "Done opening SESSION.py". It seems that the program never loaded the surface files. How does Chimera know where the surface files are located? I saw no mention of their location inside the session PY file. How can I save my session so that next time I open Chimera, all of my surfaces load with the colors, transparency, etc. that I assigned them in Chimera? -- Arjun Dayal Pritzker School of Medicine | Class of 2016 University of Chicago

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rotamers, contacts, H-bonds
by Elaine Meng 03 Jun '14

03 Jun '14

Hello Maryam, This sounds like a chimera-users question (chimera-dev is more about programming), so I CC'd that address. You can use Distance measurements, Find Contacts/Clashes and/or FindHBond to look at the interactions of the residue. See menu under Tools.. Structure Analysis, and instructions: <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/structuremeas/str…> <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/findclash/findcla…> <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/findhbond/findhbo…> For looking at rotamers of amino acids, both same type as native (no mutation) or different type (mutation) you could use the Rotamers tool (in menu under Tools… Structure Editing). The rotamers list also connects to finding contacts and Hbonds through its Columns menu, see "evaluation" in the Rotamers manual page: <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/rotamers/framerot…> For examples of measuring distances, identifying contacts and H-bonds, and using Rotamers, I recommend you try the "Structure Analysis and Comparison" tutorial: <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/tutorials/squalene.html> Regards, 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 May 28, 2014, at 2:05 AM, "maryam.khoshnejat" <maryam.khoshnejat(a)modares.ac.ir> wrote: > hello > could you help me? > i should model specific mutant residue of protein . i have PDB file and rotamer of mutant residue > how can i find coordination of mutant residue based on backbone and CB coordination of native residue , rotamer and atom bonding distance > i need a code for finding coordination of mutant residue > regards

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Fetch biological unit?
by Hurt, Darrell (NIH/NIAID) [E] 03 Jun '14

03 Jun '14

Hi Chimera friends, The PQS server still works well for downloading the biological unit, but (as noted) it doesn't have every structure in it. The PDB itself provides the biological unit(s) for download in their weird ".pdb1", ".pdb2", etc. format for every entry in the database (even if it is redundant). Is there a way to grab those files from the PDB itself using the Chimera interface? The repository is in: ftp://ftp.wwpdb.org/pub/pdb/data/biounit/coordinates Thanks, Darrell -- Darrell Hurt, Ph.D. Section Head, Computational Biology Bioinformatics and Computational Biosciences Branch (BCBB) OCICB/OSMO/OD/NIAID/NIH 31 Center Drive, Room 3B62B, MSC 2135 Bethesda, MD 20892-2135 Office: 301-402-0095 Mobile: 301-758-3559 Web: BCBB Home Page<http://www.niaid.nih.gov/about/organization/odoffices/omo/ocicb/Pages/bcbb.…> Twitter: @niaidbioit<https://twitter.com/niaidbioit> Disclaimer: The information in this e-mail and any of its attachments is confidential and may contain sensitive information. It should not be used by anyone who is not the original intended recipient. If you have received this e-mail in error please inform the sender and delete it from your mailbox or any other storage devices. National Institute of Allergy and Infectious Diseases shall not accept liability for any statements made that are sender's own and not expressly made on behalf of the NIAID by one of its representatives.

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Issue with Comparative Modeling Tutorial
by Janan Zhu 31 May '14

31 May '14

Hi, I'm new to Chimera and I've been trying to learn about the various features of the program through the tutorials. I've been having issues with the Comparative Modeling Tutorial from the User Guide (link here <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/frametut.html>) - for some reason, when I try to get updated zDOPE scores after deleting the unaligned termini of the target sequence, the zDOPE scores fail to update, and I only get new RMSD and overlap values. If I try calculating the scores again, I get a message that all models already have scores assigned. I've tried this both with the tutorial structure and some of my own structures and I get the same result. Could anyone possibly provide any assistance with this? Thank you, Janan Zhu -- Janan Zhu Duke University '16

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surface ESP in chimera
by sbasu＠ffame.org 31 May '14

31 May '14

Dear Chimera group, Could you please help us resolving the following issues ? 1. Is there a way to load a pre-computed solvent accessible surface (i.e., coordinates of dot surface points stored in a PDB format against source atom types) on top of a protein molecule ? [kindly see the attached example file] 2. Is there a way to print / write the actual dot surface points generated by Chimera into a file (preferably in a PDB format with the source atom records) ? 3. Is there a way to actually compute the electrostatic potentials (ESP) on the solvent accessible surface by chimera using a Delphi interface ? In that case, how can one set the delphi parameters (e.g., partial charges / atomic radii / percentage grid fills / boundary conditions) according to his likings ? 4. We have computed ESP on solvent accessible surface (MS - connolly) using a standalone version of delphi. When we load the phimap.phi onto the chimera-generated surface to obtain the ESP-colored surface map, we find ambiguities between the surface coloring and the actual values of the potentials (almost the entire surface is showing red / white whereas there are obviously positive patches from the actual numbers) ! We suspect that it is due to the inconsistency between two surfaces. Lastly, 5. A trivial question is how to select residue(s) by residue sequence number (e.g., 108 or 108-VAL) from the select drop-down list ? We do not seem to find that option. thanks and regards, Sankar Basu Post Doctoral Fellow Foundation for Applied Molecular Evolution Gainesville, FL 32601

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Saving an EM map to open at a specific Threshold
by Kevin Huynh 31 May '14

31 May '14

Hello, I have finished processing my cryo-EM map and have set the desired volume to threshold=1 with EMAN2; however, I cannot seem to figure out how to save the map in mrc format so that I can open the map at threshold 1. I am wondering if Chimera can save the map in mrc format so that I can open it at threshold 1? If yes, how can this be done? Thanks, Kevin

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merging 2 pdb files
by Adrian Javaherian 30 May '14

30 May '14

Hi, My name is Adrian. I am a graduate student at Bar Ilan University in Israel. I have 2 pdb files, each containing rRNA sequences and I would like to combine the 2 to make 1 pdb file displaying all of the rRNA subunits. I download the Chimera program. Is it possible to do this on your program and if so, can you please tell me how? Thank you so much, Adrian

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Electron density maps
by lecan 30 May '14

30 May '14

Hello Chimera's users, I would like to know if there are a way to see density maps from .mtz files with chimera. I have tried opening a .mtz file after opening a .pdb file, but I got the next error message after choose CCP4 density map in the Type Selection window: Error reading file abc.mtz format ccp4 File size 631624 too small for grid size (1297373728,929300992,1145110528) and 64 bytes of symmetry operators Does anyone could telling me if what I'm trying to do is possible and what is the way to do it? Thank you for your help, Luis L.

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part-time job for Chimera professionals
by Andrew Voronkov 30 May '14

30 May '14

Dear Chimera users, if anyone may be interested in part-time job and additional income through Chimera usage, please let me know. I am looking for someone, who can regularly make nice-looking Chimera pictures. It can be 2-3 hours per week for example. Best regards, Andrew

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Save to a file
by sette＠uniroma2.it 29 May '14

29 May '14

Dear all, I created a simple text file with a list of distances to be measured How to save in a file the measured distances? The saveFile options does not seems to be the solution. I use 1.7 version of Chimera on Windows 7. Thanks, Marco ---------------------------------------------------------------- Invito da parte dell'Ateneo: Il tuo futuro e quello della Ricerca Scientifica hanno bisogno del tuo aiuto. Dona il 5 x mille all'Universita' di Roma Tor Vergata codice fiscale: 80213750583 http://5x1000.uniroma2.it

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merging 2 pdb files
by Adrian Javaherian 29 May '14

29 May '14

Hi, My name is Adrian. I am a graduate student at Bar Ilan University in Israel. I have 2 pdb files, each containing rRNA sequences and I would like to combine the 2 to make 1 pdb file displaying all of the rRNA subunits. I download the Chimera program. Is it possible to do this on your program and if so, can you please tell me how? Thank you so much, Adrian

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mmCIF support
by Greg Couch 28 May '14

28 May '14

Hello, I'm working on improving Chimera's mmCIF support. So if anyone has a mmCIF file that is not from the PDB and that they are willing to share, please send it to me. Many thanks, Greg

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domain colouring
by ce 28 May '14

28 May '14

Hi, Could You send me instruction about domain colouring (the quickest way if possible) ? Cheers, J.

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After fitting a PDB into a cryo-EM density, is it possible to color the PDB atoms by the local EM density in the cryo-EM map?
by Lai, Jonathan 28 May '14

28 May '14

Dear Chimera-users, I have several cryo-EM maps of an assembly process and a PDB of the final product; what I want to do is to have a visual depiction of how the local EM density around structural elements in the final product changes over time. After fitting the PDB into the cryo-EM density, I am wondering if it is possible to color the PDB atoms by a reference EM density at each point. For example, I want to color every residue that intersects isosurface == 0 blue, every residue that intersects isosurface == 1 red, and have a continuous color scheme for all intermediate values from (0 to 1). I already have fitted the PDBs into the cryo-EM maps. Is there any easy way to do this? Cheers, Jonathan Lai University of Illinois at Urbana-Champaign

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problem in picking
by Uzma Saqib 27 May '14

27 May '14

Hi , I am not able to pick atoms in Chimera from the graphics window (*picking*). pls help. FYI, snapshot attached. thanks

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script
by Schulz-Gasch, Tanja 22 May '14

22 May '14

Hi there, I hope you could help me with a little script. I am pretty sure, that something must exists already;-) I need to rotate around the y-axis in 2 degree steps for a total of 44 degree and at each step export a high res graphic. Rotation of the camera/view (keeping the look-at point) would be preferable compared to rotation of the object. Anything out there like this??? Thanks for your help, Tanja -- *Dr. Tanja Schulz-Gasch *Head of Communications & Operations, pRED Basel Bldg 69, 308 Grenzacherstrasse 124 4070 Basel Switzerland Mobile: +41 (0) 79 578 4672 Work: +41 (0) 61 688 8309 Email: tanja.schulz-gasch <http://goog_20899098>@roche.com Web: www.roche.com *Confidentiality note: This message is intended only for the use of the named recipient(s) and may contain confidential and/or privileged information. If you are not the intended recipient, please contact the sender and delete this message. Any unauthorized use of the information contained in this message is prohibited.*

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show path in Volume Viewer or Model Panel
by Dieter Blaas 21 May '14

21 May '14

Hi, I am often looking at a number of structures with the same file name but in different directories by using e.g: chimera ./dir*/struct.mrc to look at structures ./dir1/struct.mrc ./dir2/struct.mrc ./dir3/struct.mrc and so on... since all have the same name, it is difficult to identify them in chimera. Is there a way as to let chimera display the path in addition to the file name or any other way of finding out what is what? Thanks, Dieter ------------------------------------------------------------------------ Dieter Blaas, Max F. Perutz Laboratories Medical University of Vienna, Inst. Med. Biochem., Vienna Biocenter (VBC), Dr. Bohr Gasse 9/3, A-1030 Vienna, Austria, Tel: 0043 1 4277 61630, Fax: 0043 1 4277 9616, e-mail: dieter.blaas(a)meduniwien.ac.at ------------------------------------------------------------------------

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Custom presets
by Oliver Clarke 20 May '14

20 May '14

Hi all, I posted this last week, but it didn’t appear in the archives, so I guess it didn’t go through - if that is not the case, my apologies for the double post. I notice in the presets menu that there is the option to add custom presets, but I couldn’t find much documentation on this feature. Is it possible to save the current display options as a preset, similar to saving individual preference combinations but as a preset that can be quickly loaded? For example, displaying X-ray maps in a way that looks similar to how they are represented in Coot is a little complicated - I usually turn off “Mesh lighting”, “Cap high values at box faces”, and “Square mesh”, turn off ribbons, display all atoms and set the stick scale to 0.5, change the background to black, and alter the depth cueing - it would be very handy indeed to be able to apply all these settings at once. Also with regards to X-ray maps, I usually normalize (using vop scale #map, factor 1/SD) both the 2fo-fc and fo-fc, and then split the fo-fc into separate +ve and -ve maps, using vop threshold #map minimum 0 and vop threshold #map maximum 0. Would it be possible to assign these steps to macros or commands, and if so how would I go about doing that? Many thanks for your help, Oliver.

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Chimera License
by Chamila Jayasinghe 16 May '14

16 May '14

Hi, I am computer technician from University of Calgary, Department of Biological Sciences. We are hoping to Chimera for one of our Biochemistry tutorials for about 20 students. Is this consider as non-commercial use. Do we need to purchase license for the installation. Many thanks! Chamila Jayasinghe Faculty of Science (IT)

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re Registration
by Anna Lohning 15 May '14

15 May '14

Hi I am using Chimera and tried to register but came up with an error. Are you please able to do so manually? My details are: Dr Anna E. Lohning Asst Professor - Biochemistry Faculty of Health Sciences & Medicine Bond University 4229 QLD Australia alohning(a)Bond.edu.au I intend to use it for Research. Thanks very much. Its a great program. Kind regards Anna Dr Anna Elizabeth Lohning Assistant Professor - Biochemistry Faculty of Health Science & Medicine Bond University ROBINA 4229 (07) 5595 4779 alohning(a)bond.edu.au

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Re: [Chimera-users] Ionisation state of ligand and protein residues processed with chimera
by Elaine Meng 15 May '14

15 May '14

Dear Tao, Chimera AddH does not have the option to predict protonation state for different pH values, but you can do it using a different tool in Chimera to add hydrogens: menu Tools… Structure Editing… PDB2PQR, or command "pdb2pqr". In the graphical interface opened from the menu, click the triangle next to "Options" to show the options: Use PROPKA to predict protonation states: change to "true" pH value to use with PROPKA: default 7, you can change to the pH you want See documentation for more information: <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/apbs/pdb2pqr.html> <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/pdb2pqr.html> Then Apply or OK will run the calculation using a web service at the NBCR. One thing that might be confusing is that the result is opened as a new model in Chimera (i.e. original could be model 0, results will be model 1 so that there are two copies of the structure open in Chimera). PDB2PQR also assigns charges but the choices are different from Chimera's Add Charge (except for PDB2PQR AMBER and Add Charge AMBER ff99SB, AMBER ff99bsc0 all give the same charges). Depending on which charges you want, you could try running Dock Prep before or after PDB2PQR. If you run Dock Prep after, make sure to do it on the PDB2PQR results (model 1 in my example) and turn off the "add hydrogens" option because you want only the hydrogens from PDB2PQR. There might be errors, however, because PDB2PQR sometimes generates hydrogen names that are not recognized by the Add Charge step of Dock Prep… you may have to re-name some N-terminal -NH3+ hydrogen(s) from H to H1 to get it to run without error. Or, you could do the pKa prediction outside of Chimera using some other program, for example: H++ web server (this also adds the hydrogens) http://biophysics.cs.vt.edu/ PROPKA web server (this just predicts the pKa of each ionizable sidechain, and then you would use this information in combination with your desired pH to add hydrogens with Chimera or some other program): http://propka.ki.ku.dk/ That PROPKA program is the same one that the PDB2PQR server uses. I hope this helps, 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 May 14, 2014, at 6:27 PM, 崔涛 <cuitao(a)mail.hzau.edu.cn> wrote: > Dear Elaine > Thanks very much for your quick reply which helped me a lot. > The documentation mentions “AddH aims to generate protonation states reasonable at physiological pH”. Now I have a new question. Is there a way and how to generate protonation states reasonable at other pH (such as 6.0 or 8.0) with chimera? I have found options to specify different tautomers in chimera. However, I didn’t find options for changing pH. > Best regards, > Tao

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Transition from PyMol
by R Michael Sivley 14 May '14

14 May '14

I'm attempting to transition from Chimera to PyMol and I'm struggling to reproduce the results of a visualization script. The script maps numeric values onto certain residues in a protein structure. Those residues are marked by spheres, and those spheres are colored by spectrum according to the residue value. In PyMol I overwrite the atom bfactors, and then display the CA of annotated residues as a sphere, colored by spectrum. The PyMol code (post-bfactor overwrite): cmd.show(selection="name CA and br. b >%f"%min_score-0.0001,representation="spheres") cmd.spectrum("b","blue_red",selection=include,minimum=min_score,maximum=max_score) In Chimera I've generated an attribute file, and used defattr to assign values to residues. I get the spheres by creating spheres centered on the CA atom of the annotated residues: rc("open %(struct_loc)s"%params) rc("defattr %(tempf)s"%params) rc("ribcolor dark grey") # temporary for resi in params['resis']: rc("shape sphere center %s@CA radius 1 color grey"%resi[0]) rc("rangecolor %(anno)s %(minval)s blue %(maxval)s red"%params) At this point, I can color the residues themselves using their attribute values, but I can't color the spheres, because they don't contain the information necessary to color them. I've uploaded the PyMol and Chimera generated images to imgur here: PyMol: http://imgur.com/a/GVfWi#0 Chimera: http://imgur.com/a/GVfWi#1 <http://imgur.com/a/n1PNl#1>Any help in reproducing the PyMol image in Chimera would be much appreciated. I haven't begun working on orientation (PyMol's `orient` equivalent), but any quick tips there would certainly be helpful as well. Thanks! Mike

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search for the conserved domain alignment algorithm
by ce 13 May '14

13 May '14

Hi, Does Chimera constain an algorithm that can generateconserved domain alignment in the exact way as Entrez CDD alignment works ? Yours sincerelly, XY

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