- Chimera-users - RBVI Mailing Lists

molecular surface isolated to chain
by Jeffrey Kentner 24 Aug '11

24 Aug '11

Hello, I am trying to create a nice aesthetic model of a protein binding to DNA. When I show molecular surface, the program doesn't seem to be able to differentiate between the DNA chain and the protein chain. I either end up with a surface on the DNA which is not fully closed, or if I extend the surface via the 'surface zone' it simply begins to cover the protein as well... I have consulted the documentation and can not find any description of how one would isolate the molecular surface to a particular chain. Is this not possible in Chimera? Cheerio, Jeffrey

2 1

SSEHUnter and SSEBuilder questions
by Kristin Parent 24 Aug '11

24 Aug '11

Hello, I was hoping you could help me out. I am trying to locate secondary structure elements in an individual subunit of an icosahedral virus from a cryo-reconstruction. I have the entire virion in pif format and would like to use the density from a single subunit using SSEHUnter and SSEBuilder. I am not sure how best to get the volume data as a useable mrc input for this tool. I tried using the volume eraser to eliminate other areas in the map that are not the subunit I'd like. When I save the map and then the session, the subunit looks fine in the session, but if I open the subunit mrc file in a new session, I get what appears to be inverse density (the stuff I erased), and in the volume viewer, the density looks inverted. If I move the slide bar to the left, I end up with a solid cube. I am either doing something horribly wrong, or this is maybe not the best method for excising my subunit??? Please advise the best approach to creating a subunit mrc file that can be used by SSEHunter. Thanks in advance! Kristin Kristin Parent, Ph.D. University of California, San Diego Department of Chemistry and Biochemistry 9500 Gilman Drive, NSB 4104A, MC-0378 La Jolla, CA, 92093-0378 (858) 534-8038

2 1

(no subject)
by a kauz 24 Aug '11

24 Aug '11

I am currently trying to extract data (x,y,z coordinates) from a PDB file generated by Chimera (pdbrun command) The file looks like this: MODEL 1 HETATM 1 **** 1 7881.2318439.71911918.53 1.00 0.00 H HETATM 2 **** 2 7878.3608863.83911538.22 1.00 0.00 H HETATM 3 **** 3 7362.1978948.58411340.85 1.00 0.00 H HETATM 4 **** 4 8109.6319067.12510778.80 1.00 0.00 H HETATM 5 **** 5 8512.9689160.81011582.47 1.00 0.00 H HETATM 6 **** 6 8368.0819128.66911020.52 1.00 0.00 H HETATM 7 **** 7 7260.6139750.88411592.71 1.00 0.00 H HETATM 8 **** 8 5841.5699031.23313127.43 1.00 0.00 H HETATM 9 **** 9 6579.8098604.13912097.33 1.00 0.00 H HETATM 10 **** 10 7584.5978302.09511466.04 1.00 0.00 H HETATM 11 **** 11 8520.92710251.0411690.68 1.00 0.00 H HETATM 12 **** 12 9185.69810212.1111417.11 1.00 0.00 H (this is just an extract) How can I know how many decimal numbers each coordinate has? is there a way to set how many decimal numbers will be reported? or to put some kind of tab separation between the coordinates? thanks, Annamaria

3 2

Re: [Chimera-users] creating a peptide bond between two fragments
by Eric Pettersen 23 Aug '11

23 Aug '11

On Jun 7, 2011, at 2:30 PM, Glenn Millhauser wrote: > Hi Folks, > I am trying to add a four amino acid segment to the N-terminus of > a protein in the pdb. I can generate the four residue stretch and > move its C-term close to the N-term of the structured protein. I > can then select the C' and N atoms, which are about 1.0 Angstrom > apart. At that point, I am stuck. Not sure how to add a bond and > then create a proper structure. I've played around with Join > Models, but no luck. Without a peptide bond recognized by Chimera, > ribbons are discontinuous. Any ideas? > Many thanks, > glenn There is now a section of the Join Models page specifically for joining two peptides, so this problem should be easy to solve in the future. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu

1 0

a simple question about multiple sequence alignment
by Lan Hua 22 Aug '11

22 Aug '11

Hi all, I want to use chimera to create a multiple sequence alignment which will be used to build a model. From elsewhere, I know the pdb id of desirable templates, but I don't know how to create the alignment in the Chimera. Any inputs will be very much appreciated. Thank you! Best, Lan

2 2

Fwd: Showing more than a single centroid trace
by Francesco Pietra 22 Aug '11

22 Aug '11

There is still a problem that had previously escaped my attention. I.e., after the centroid sequence is obtained for model 0 and residue 1, I run the movie for model 1 and residue 2. That's OK, however the second series of centroids starts with progressive number where the first one had ended plus one (if the first series was 1-250, the second series starts from 251). This means that the first part of centroids for model 1 (corresponding to the centroids for model 0, i.e., 250) is not shown. I used define centroid radius ... color ... #modelnumber:residuename & :residuenumber where the residuename is the same for the two series of centroids. Can the command be modified so that both complete series of centroids is shown? I am using chimera production version 1.5.3 (build 33475) 2011-05-24 17:23:26 GMT on Debian i386 (I found this more stable than on Debian amd64 with GTX-580 as the sole graphic cards) Thanks francesco pietra ---------- Forwarded message ---------- From: Francesco Pietra <chiendarret(a)gmail.com> Date: Thu, Aug 18, 2011 at 8:08 PM Subject: Re: [Chimera-users] Showing more than a single centroid trace To: Eric Pettersen <pett(a)cgl.ucsf.edu> On Thu, Aug 18, 2011 at 7:48 PM, Eric Pettersen <pett(a)cgl.ucsf.edu> wrote: > Try selecting just the one ligand first with this: > sel #0:residuename & #0:residuenumber > then it and the environment around it with: > sel sel z<5 > --Eric That works fine, thank you very much francesco > Eric Pettersen > UCSF Computer Graphics Lab > http://www.cgl.ucsf.edu > On Aug 18, 2011, at 10:36 AM, Francesco Pietra wrote: > > On Thu, Aug 18, 2011 at 7:07 PM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > > HI Francesco, > > Just put the model number wherever you need it, with no space before residue > name or number, maybe something like: > > sel #0:residuename & #0:residuenumber z<5 > > For me that works between the three ligands only. I.e, with a large > z<20, all the three residues are highlighted, while with z<3 only the > residue with the specified residue number is highlighted. The number > of atoms at the bottom line correspond. For example, with z<20, 6 > atoms, 3 bonds (three diatomic molecules) > > francesco > > > Elaine > > On Aug 18, 2011, at 9:46 AM, Francesco Pietra wrote: > > Hi Elaine: > > Thanks a lot. Could you also help me as how to find the environment of > > the moved ligand, when there are three of them with the same residue > > number? > > While define centroid works nicely with: > > define centroid radius# color # :residuename & :residuenumber > > sel #modelnumber :residuename & :residuenumber z<# > > does not. Could the command be modified to refer to only one of the > residues? > > Thanks > > francesco > > On Wed, Aug 17, 2011 at 7:34 PM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > > Hi Francesco, > > If your movies are different model numbers, you can put model number before > residue name, for example: > > #0:hem > > You can see what models you have in the Model Panel (under Favorites in > menu). > > Elaine > > On Aug 17, 2011, at 7:11 AM, Francesco Pietra wrote: > > Hi Elaine; > > I selected with line command the molecule that was giving the centroid > > sequence. I was interested in the surroundings of that biatomic > > molecule at various frame numbers. What I said, is that this is > > possible only for the first movie. On subsequent movies, superimposed > > to the first one, the line command always refers to that molecule of > > the first movie. > > francesco > > On Tue, Aug 16, 2011 at 7:38 PM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > > Hi Francesco, > > You cannot select centroid objects with a command -- they do not have > residue or atom names. You can only select them by clicking their lines in > the Axes/Planes/Centroids dialog, or by Ctrl-clicking on them in the Chimera > graphics window. > > Elaine > > On Aug 16, 2011, at 9:36 AM, Francesco Pietra wrote: > > Hi Elaine: > > I'll try your advice as soon as possible. However, turning mode1 out > > of view in model window while playing movie for model 1, the centroid > > for mode1 is still seen above model 0 and the trace for centroid for > > model 0 . What I could not do was to select the centroid for model 1, > > in order to highlight it. Command "sel :residuename" always selected > > the centroid for model 0. > > francesco > > On Tue, Aug 16, 2011 at 5:51 PM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > > Hi Francesco, > > I'm not sure I understand what you are asking. Maybe you are saying that > when you hide a model, the centroid is also hidden? > > Instead of hiding the model with the Model Panel "Shown" checkbox or command > "~modeldisplay", which hides everything in the model, you can undisplay the > protein parts and leave the centroid displayed. For example, if I had > protein models #0 and #1 and also centroids for each of those, I could > undisplay the protein part only of #0: > > ~display #0 > > ~ribbon #0 > > ~surf #0 > > (commands to undisplay atoms/bonds, ribbon, and molecular surface of model > #0). Then, you would have the protein #1 plus the centroids of both #0 and > #1 displayed. 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 Aug 15, 2011, at 11:36 PM, Francesco Pietra wrote: > > Hello: > > I would like to show several centroid traces for model 0, 1, 2, .. > > Actually, it is the same model, differing, in the movies, for the > > protein fluctuations. > > What I did, was to superimpose movie for model 1 to the already done > > movie for model 0, hiding the protein for model 1 and choosing a > > different color for the centroid. Doing that, the instant position of > > the centroid can only be color-highlighted for model 0. > > I wonder whether there is a better procedure to show the various > > centroid traces above a single protein model. > > thanks > > francesco pietra > > > > _______________________________________________ > > Chimera-users mailing list > > Chimera-users(a)cgl.ucsf.edu > > http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > > > _______________________________________________ > > Chimera-users mailing list > > Chimera-users(a)cgl.ucsf.edu > > http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > > > _______________________________________________ > > Chimera-users mailing list > > Chimera-users(a)cgl.ucsf.edu > > http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > > > _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu > http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > > > >

2 1

register file extension .xmp for volume data
by Dieter Blaas 22 Aug '11

22 Aug '11

Hi, I routinely visualize spider format volume data that are output from Xmipp with the extension .xmp. This extension is not registered in Chimera and I have to scroll through the formats page each time to select 'spider volume data' or open the file with 'chimera spider:xxx.xmp'. Is there a way to make Chimera recognize this extension as 'spider format' automatically? There was an older Windows version that allowed to tell Chimera that all following data were of the same format as the first one but I have not seen this in any of the recent Linux versions. Thanks for hints, D. - ------------------------------------------------------------------------ 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 ------------------------------------------------------------------------

2 2

<no subject>
by Sacha De Carlo 22 Aug '11

22 Aug '11

unsuscribe

2 1

Morph with Chimera: how to make visible connection/interaction in Morph
by WENHE ZHONG 19 Aug '11

19 Aug '11

Dear all, I would like to show the visible metal-residue interaction during the Morph movie. Anyone knows how to do that in Chimera? Thank you. King regards, Wenhe

3 4

Showing more than a single centroid trace
by Francesco Pietra 18 Aug '11

18 Aug '11

Hello: I would like to show several centroid traces for model 0, 1, 2, .. Actually, it is the same model, differing, in the movies, for the protein fluctuations. What I did, was to superimpose movie for model 1 to the already done movie for model 0, hiding the protein for model 1 and choosing a different color for the centroid. Doing that, the instant position of the centroid can only be color-highlighted for model 0. I wonder whether there is a better procedure to show the various centroid traces above a single protein model. thanks francesco pietra

3 9

XPLOR volumetric data not shown as a volume
by matthias.gutmann＠stfc.ac.uk 18 Aug '11

18 Aug '11

Dear all, having succeeded in writing an XPLOR data file and importing it into CHIMERA, I was expecting to see a cube like volume. Instead, I'm only seeing a thin plane. Is this to be expected? The header for the XPLOR file is as below: 1 SXD2001reciprocal_space_volume 301 0 300 301 0 300 301 0 300 30.10000 30.10000 30.10000 90.00000 90.00000 90.00000 ZYX 0 0.57280 0.05125 0.25826 0.23192 0.47232 0.40565 0.28667 0.06406 0.13678 0.22750 0.22332 0.11380 -0.02432 0.32358 0.22395 0.06303 0.22736 0.27504 0.30512 0.21062 0.26810 0.15033 0.25180 0.39434 0.85280 0.25197 0.07160 0.22430 0.28253 0.11386 0.34160 0.32177 -0.03150 0.22739 0.47072 -0.00241 0.26013 0.20844 0.20823 0.30089 0.40608 0.23863 -0.13479 0.28377 0.08277 0.25996 0.23550 0.09638 How can I get the entire volume to display as a volume rather than a single plane? Is the XPLOR format not a good one to use for this purpose? Many thanks and best wishes, Matthias ---------------------------------------------------------------------------------------------- Matthias Gutmann Instrument Scientist SXD Rutherford Appleton Laboratory Phone: +44 (0)1235 44 6397 ISIS Facility Fax: +44 (0)1235 44 5200 Chilton Didcot Office : R3, 1.28 Oxfordshire OX11 0QX Email: Matthias.Gutmann(a)stfc.ac.uk UNITED KINGDOM -- Scanned by iCritical.

3 2

Unrecognized command: "minimize"
by Viachaslau Bernat 18 Aug '11

18 Aug '11

Dear Chimera developers, I've got a problem with scripting in chimera. By analogy with your example I've written a python script for geometry optimization of small library of ligands. In GUI mode all commands run smoothly as I type them into chimera command line. Nevertheless, when I try to run a script containing the same commands I get the error `unrecognized command: "minimize"`, no matter if I run it from GUI interface menu or with --nogui parameter. Here is my testing script (test.py): import os import chimera from chimera import runCommand as rc from chimera import replyobj os.chdir("/home/viachaslau/sybyl/sublib/") fn = "lib1.mol2" rc("open " + fn) rc("miminize nsteps 70000 stepsize 0.001 interval 100 freeze none nogui true") rc("write format pdb 0 min/" + fn + ".pdb") rc("close all") rc("stop now") And here is the output from Python: ~/sublib> ~/chimera/bin/chimera --nogui test.py Executing test.py... Opening lib1.mol2... UNQ1 opened Traceback (most recent call last): File "/home/viachaslau/chimera/share/chimeraInit.py", line 677, in init chimera.openModels.open(a, prefixableType=1) File "/home/viachaslau/chimera/share/chimera/__init__.py", line 1541, in open models = func(filename, *args, **kw) File "/home/viachaslau/chimera/share/chimera/__init__.py", line 973, in _openPython loadFunc(sandboxName, fileName, f) File "test.py", line 8, in <module> rc("miminize nsteps 70000 stepsize 0.001 interval 100 freeze none nogui true") File "/home/viachaslau/chimera/share/chimera/__init__.py", line 2235, in runCommand makeCommand(*args, **kw) File "/home/viachaslau/chimera/share/Midas/midas_text.py", line 78, in makeCommand 'Unrecognized command: "%s"' % cmd MidasError: Unrecognized command: "miminize" Error while processing test.py: MidasError: Unrecognized command: "miminize" File "/home/viachaslau/chimera/share/Midas/midas_text.py", line 78, in makeCommand 'Unrecognized command: "%s"' % cmd See reply log for Python traceback. I run SUSE 11.3 as operating system and chimera is installed into ~/chimera/ I also tried to run commands row by row in IDLE window of chimera and found out that python suspends on runCommand("minimize ...") command -- Viachaslau Bernat, PhD-student Department Chemistry and Pharmacy Schuhstrasse 19, 91052 Erlangen -- Germany Phone: +49-9131-8522588 www.medchem.uni-erlangen.de

2 1

delete volume densities
by Hernando J Sosa 18 Aug '11

18 Aug '11

A while ago I remember using a Chimera function to delete map densities that were outside a given distance from selected atoms in a structure. I can't seem to find this utility anymore. Can somebody please remind me where to find it. Is this utility still there in the new chimera versions? Thanks Hernando

3 4

Re: [Chimera-users] suggested feature/model panel
by Eric Pettersen 17 Aug '11

17 Aug '11

On Jan 22, 2009, at 3:15 PM, Eric Pettersen wrote: > On Jan 21, 2009, at 5:05 PM, Matthew Dougherty wrote: > > > 1) ability to create folders in the model panel so models can be > > grouped > > 2) ability to have a model in multiple folders > > 3) ability to show/hide in a folder by a a single checkbox > > 4) ability to name the folder > > These are good suggestions, and we have discussed adding some kind of > grouping mechanism in Chimera given that there are a lot of situations > where you want to treat a set of models as a single entity (e.g. > multiple structures fit into a EM map). > > I think #2 and #3 are in conflict though. Really, I don't think you > want #2 -- it's too confusing. Say a model is in two groups: you > close one group -- what happens? You hide one group -- what happens? > You deactivate one group and move the other -- what happens? Perhaps > if you elaborated on the motivation for putting a model in multiple > groups then some other alternative could be devised that provides what > you need. > > I'll open a change-request in our Trac database for "grouping > mechanism" and include the above. I don't really want to promise a > timeline, but the issue is a concern of ours. Seems like I never opened that ticket, at least I can't find it searching the database. A year later I did open a very similar ticket (#8253) which has now been implemented. So the Model Panel now supports grouping (and ungrouping) models in the current daily build, which at least minimally satisfies points 1, 3, and 4 above. The groups can be named as you wish, and changing active/shown/color/etc. for a group changes the corresponding attribute of all the models in the group. Right now if multiple models are opened from a single data source they are automatically grouped. This comes into play most often when opening NMR ensembles. If anyone has any strong opinion as to whether this is a good default behavior or not, please speak up! --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu

1 0

Calculation of Hydrophobicity
by Magnus Andersson 17 Aug '11

17 Aug '11

Hi, I'm a new user to Chimera and found it very useful really fast. I have a question however, is possible to make a calculation of the hydrophobicity of a surface or the electrostatic potential, not only show it visually? Best regards Magnus ------------------------------------------------------------ Magnus Andersson, PhD Assistant Professor Department of Physics Umeå University SE-901 87 Umeå, Sweden Phone: +46 90 786 63 36 Mobile: +46 706 460 602 Email: magnus.andersson(a)physics.umu.se<mailto:magnus.andersson@physics.umu.se> ------------------------------------------------------------

2 2

Problem with volumetric data in XPLOR format
by matthias.gutmann＠stfc.ac.uk 17 Aug '11

17 Aug '11

Dear all, I'm trying to write volumetric data in XPLOR format in order to import it into Chimera for displaying. The volumetric data set is a general volume data set, not necessarily an electron density map. However, it keeps on failing as Chimera keeps on thinking there are only 262 data values, whilst expecting 90601 numbers (which is the correct number). I'm trying to write the XPLOR file in the format given on the CNS web page: Format of CNS maps The grid size of the map is determined by the GRID parameter in the FFT statement. The following lines show the beginning of a typical electron density map file: 2 !NTITLE REMARKS FILENAME="" REMARKS DATE:18-Jun-98 12:24:08 created by user: 30 4 12 15 5 10 16 2 12 0.40960E+02 0.18650E+02 0.22520E+02 0.90000E+02 0.90770E+02 0.90000E+02 ZYX 0 -0.97086E+00-0.49927E+00-0.82774E+00-0.13491E+01-0.57034E+00-0.71253E-01 -0.19491E+00 0.61017E+00 0.10064E+01-0.22888E+01-0.94020E+00 0.77451E+00 0.57539E+00-0.31211E-01-0.27430E+00-0.36526E+00 0.34772E+00 0.81884E+00 -0.19954E+01-0.10117E+01 0.18038E+01 0.19008E+01 0.11886E+00-0.41646E+00 0.47560E-01 0.48855E+00 0.57606E+00-0.22320E+00-0.12787E+01 0.47590E+00 .... -9999 0.2044E-09 0.9999E+00 Is this correct or is Chimera expecting a different format? Looking forward to your replies! Many thanks and best wishes, Matthias ---------------------------------------------------------------------------------------------- Matthias Gutmann Instrument Scientist SXD Rutherford Appleton Laboratory Phone: +44 (0)1235 44 6397 ISIS Facility Fax: +44 (0)1235 44 5200 Chilton Didcot Office : R3, 1.28 Oxfordshire OX11 0QX Email: Matthias.Gutmann(a)stfc.ac.uk UNITED KINGDOM -- Scanned by iCritical.

2 1

suggestion
by Dougherty, Matthew T 16 Aug '11

16 Aug '11

It would be good to have a session description window that I could type text into. The typical method is to generate a session file name that is the description, but as the complexity of a session file increases it would helpful to be able to write a couple sentences/paragraph as to the subtle differences it has over a near identical session file. It would also allow me to pass messages/instructions in the session file to other users so they can properly implement the session file on their computer (e.g., "be sure to change the directory name and update your density files", "the related command files that work with this session file are ....") Later on such information could be extracted in mass from closed session files, allowing for searches using database-like queries. Matthew Dougherty National Center for Macromolecular Imaging Baylor College of Medicine

1 0

BIOMT
by Ludovic Autin 16 Aug '11

16 Aug '11

Hi there, I am wondering if its possible to access the matrices computed by the sym command and/or if its possible to save the multiscale structure as a PDB with the BIOMT fields instead of the full structure? thanks in advance Ludovic

2 1

Residue.uniprotIndex
by Eric Pettersen 16 Aug '11

16 Aug '11

I thought some of the script writers out there might want to know that in the latest daily builds residues have a "uniprotIndex" attribute which gives the position of the residues relative to their UniProt sequence, if the correspondence can be determined. To determine the correspondence the structure must have valid PDB HEADER and SEQRES records, and the PDB web site must be reachable (to use their UniProt mapping service). --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu

1 0

Surface point types in WriteDMS
by Ken Shimo 11 Aug '11

11 Aug '11

Hello, When I use WriteDMS, a surface point is defined by the 7th field, which should start in 'S'. In the format definition, next to it, should be an 'S', for saddle, 'C', for contact, 'R', for reentrant, that defines de surface type. But in Chimera's WriteDMS the surface points are always set as 'C' (contact). How can I create a DMS file with the correct surface types? I'm thankful for any help, -- Helder Ken Shimo BSc in Biomedical Informatics (University of São Paulo - Brazil) MSc candidate in Bioinformatics (University of São Paulo - Brazil) -- "When I get sad, I stop being sad and be awesome instead." (Neil Patrick Harris as Barney Stinson)

2 1

Large size display system
by jens j birktoft 10 Aug '11

10 Aug '11

Subject: Large size display system: I am looking for some advice regarding a presentation system that permit the display in high definition of interactive molecular graphic sessions (incl. Chimera) to our research group (10-12 people). Ideally we would like a 32"-36" LCD monitor coupled to a computer equipped with the proper graphics card for the large display as well as 24" monitor . Any suggestions would be greatly appreciated Cheers Jens +++++++++++++++++++++++++++++++++++++++++++++++++++++++*/ Jens J. Birktoft, Department of Chemistry, New York University e-mail: birktoft(a)nyu.edu <mailto:jens.knold@gmail.com> slow-mail: 350 Central Park West, Suite 9F, New York, NY 10025 Phone: 212-749-5057

2 1

Problem with a script calculating distance between residues in a single pdb file with several models
by Damien Larivière 09 Aug '11

09 Aug '11

Dear all, Here is a single pdb file called modetest_14.pdb. It contains 6 structures: 1 protein MutS (only chain B) with 5 different conformations + another protein MutL (chains A and B). In Chimera, the protein with the 5 different conformations is displayed as model 0.1 to 0.5. The other protein is model 0.6. I would like to calculate the distance between the residue 239 of MutS chain B (for the 5 conformations) and the residue 169 of MutL chain A. I wrote this script which reports this error message: expected an indented block (scriptdistance.py, line 4) *from chimera import runCommand as rc rc(r"open C:\Program Files (x86)\Hex 6.3\examples\New Hex run_SL_250211\FirstRun_S_Ldimer\New_filtering\Eucl_Dist_S246-L297\Top solutions\SL0265B\dockLH248\NMA\Test\modetest_14.pdb") for i in range(1, 6): rc("distance #0.%d:239.B@N #0.6:169.A@N" % i)* May you tell me what is wrong? the script correctly opens the file so I suppose it is the python string #0.%d (intended to specify 0.1, 0.2,... 0.5)!? Thanks for your help Damien

4 4

python and MD
by Daniel Gurnon 08 Aug '11

08 Aug '11

Hi everyone, I have a question for the python experts: Suppose I have opened an MD trajectory using MD movie. I want a script that will capture images along the trajectory spaced by user-defined timespans. Problem is, I don't know how to use a script to go to a specific frame in MD movie. As I understand it, coordset, as employed in the following example, requires the user to first play through the entire trajectory. With a million frames, that's not practical. Here's what I have so far, cobbled together from examples and my own limited understanding of Python. ---------------------------- from chimera import runCommand timestep=input ("How many picoseconds pass between frames?") spacing=input ("What spacing, in ps, do you want between structures?") start=input ("Which frame do you want to start with?") end=input ("What frame do you want to end with?") runCommand("coordset #0" + start) runCommand("focus") runCommand("copy file C:\Users\Dan\Desktop" + "\\" +start + ".png" + " width 2000 width 2000 supersample 3") ---------------------------- So in place of coordest, what could I use to jump to frames within MD movie? And while I'm at it, How can I generically specify the desktop in a windows environment (so that I could give this to a student and they wouldn't have to change "Dan" in c:\users\Dan\Desktp") How can I change the filename for the image to reflect framenumber? Thanks as always for your help. Dan -- ____________________________ Daniel Gurnon, Ph. D. Associate Professor of Chemistry and Biochemistry DePauw University Greencastle, IN 46135 p: 765-658-6279 e: danielgurnon(a)depauw.edu

2 3

Python command SaveReplyLog
by Damien Larivière 08 Aug '11

08 Aug '11

Dear all, Within a loop for i in range(1, 5), I would like to save the Reply Log in text file in a specific location. My script fails when I use such syntax, saying Unrecognized command: *from chimera.tkgui import saveReplyLog rc("saveReplyLog('C:\Program Files (x86)\Hex 6.3\examples\replyLog%d.txt')" % i)* I looked at old posts saying the syntax to be saveReplyLog('path') but it does not work. May you tell me what is wrong with it? I can post the whole script if necessary. Many thanks for your help Damien

2 1

MD setup from command line?
by Dr. techn. Thomas Mitterfellner 04 Aug '11

04 Aug '11

Hello! I'm using Chimera to view DFT optimizations and vibrational modes. I split the large xyz files into multiple small xyz files and load them with the MD tool. Now my question is: can I do the last step from the command line so I could write a script which sets the first and the last frames automatically? Also, is it possible to create the respective movie (as mpeg) in an automated fashion? Thank you, Thomas

3 5

Fwd: [3DEM]asymmetric unit segmentation
by C.J. 04 Aug '11

04 Aug '11

Dear all, I post here for the suggestion of Steven Ludtke in the 3DEM list. best regards! C.J. ---------- Forwarded message ---------- From: C.J. <biocjh(a)gmail.com> Date: 2011/7/13 Subject: [3DEM]asymmetric unit segmentation To: 3dem(a)ncmir.ucsd.edu Dear all, Any one have a experience on segmentation of asymmetric unit from icosahedron virus structure volume? I wonder whether there is any programme could process that automatically? Any comment would be appreciated! -- Regards! C.J. -- Regards! C.J.

3 3

Torsion adjust causes weird behavior
by Greg Friedland 03 Aug '11

03 Aug '11

Hi, I'm attempting to adjust a side chain torsion by hand for an asparagine residue but when I change it in the 'adjust torsion' panel, another residue (only one) 5 angstroms or so away is rotated around the bond axis as well. I made sure that the dihedral bond vector in the panel is pointing away from the backbone pointing in the direction and that only one torsion is selected. Is there a way I can change this behavior to only adjust the relevant residue? Thanks, Greg

2 1

Announcement: Release of DOCK 6.5
by Scott Brozell 01 Aug '11

01 Aug '11

We are pleased to announce the release of DOCK 6.5. DOCK is a suite of programs for molecular docking. In version 6.5 a new scoring function Descriptor Score is available. It reports van der Waals and Coulombic energies, hydrogen bonds, and per-residue energy decomposition comparisons with a reference molecule. DOCK continues to provide a variety of other scoring methods including grid based, PB/SA, and GB/SA, as well as a simple interface to the AmberTools MD engine that enables receptor flexibility and a complete MM force field. For full information on what is new in DOCK 6.5, please visit: http://dock.compbio.ucsf.edu/DOCK_6/new_in_6.5.txt Sincerely, The DOCK Team Please visit us at the DOCK Web site. http://dock.compbio.ucsf.edu

1 0

centroid trace problems
by Francesco Pietra 01 Aug '11

01 Aug '11

hello: "centroid" works fine to me in getting the trace of a moving molecule in and out of a protein, using command define centroid radius 0.2 color red :residuename when the residue is unique. In fact, the method has produced extraordinarily illustrative (I am using the words of the referee) in a paper that will appear shortly on Chemistry & Biodiversity. Now I have three diatomic molecules, only one of which is made moving around. In this case define centroid radius 0.2 color red :residuename:residuenumber for the moving residue does not work. What happens is that "red balls" for the specified residue are being accumulated at the place of origin of the residue, while the residue is leaving the protein as a short bar, not a ball. Could that be fixed in the above command? thanks francesco pietra

3 5

hide a peptide in Chimera
by C.J. 29 Jul '11

29 Jul '11

Hi,all, I have a pdb file containing several peptides. And I want to hide some of them when visualizing the file in Chimera. Anyone would like to help me to that? I'm appreciated of any suggestions. -- Regards! C.J.

2 3

Hbond in CLI + cacheDA
by Maciek Wójcikowski 29 Jul '11

29 Jul '11

Hello everyone, I'm trying to compute hbonds for quite large molecular database, so i do it in CLI. I've added cacheDA parameter which speeds up whole process at first by 10 times, although after time cache is getting bigger and bigger operations slows down as one can expect, because Chimera is caching every compound. Is there a way to limit the size of a cache, or even better to tell chimera to cache only protein donors and acceptors? ---- Pozdrawiam, | Best regards, Maciek Wójcikowski maciek(a)wojcikowski.pl

2 6

Chimera 1.5.3, nvidia quadro 4000 and stereo
by Veli-Pekka Kestilä 27 Jul '11

27 Jul '11

Hello, I found following problem when trying to use Chimera 1.5.3 with stereo in Nvidia Quadro 4000. When starting the chimera in windows I will get error: Error Initializing OpenGL: Couldn't configure togl widget When stating in OpenGL debug mode it starts without any problem. Nvidia driver is 275.65 and everything works in linux without problem. In Manage 3D settings I have put on Stereo Enable. Greetings, Veli-Pekka Kestilä -- University of Helsinki / Institute of Biotechnology / veli-pekka.kestila(a)helsinki.fi / +358 9 191 58921 / Room 4316, Biocenter 3

3 4

gtx-470 GeForce cards
by Francesco Pietra 26 Jul '11

26 Jul '11

With GeForce2 MX200 / Debian GNU-Linux i386 wheezy I have no problems in running movie with "define centroid". In contrast, with GeForce gtx-470 (two such cards and PhenomII 1075T (six cores)/ Debian amd64 wheezy, on running movie to get the trace of the centroid, the X server hangs and the keyboard is no more sensed. I have to restart the computer from a ssh-linked desktop. In both cases chimera 1.5.3. Chimera was started as the only application, just after booting the OS (I am saying that because, to run molecular dynamics, I have first to command # nvidia-smi -L # nvidia-smi -pm 1 Any experience to this regard? thanks francesco pietra

2 1

castp .poc file is not opened in restored session (plain text version)
by Boaz Shaanan 26 Jul '11

26 Jul '11

Hi, I save a session in which I used castp .poc file (very nice indeed!). However, after saving the session, the restored session does not open the .poc file. Is that how it's supposed to be? Cheers, Boaz P.S. sent again in plain text format since it seems the previous html version has been mangled up 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

2 4

Query regarding Ksdssp assignment
by Arun Prasad Pandurangan 25 Jul '11

25 Jul '11

Dear Users and Developers, I would like to know whether its possible to retrieve the full secondary structural assignment using Ksdssp within Chimera. For instance, I would like to know all the strands that belong to a beta sheet. If I am right, running Ksdssp from Chimera only gives details of the strand (using isStrand) and helix (using isHelix) assignment and not about sheet information. Using the full output of an another program DSSP, I am able deduce which strands belongs to which sheets. I would like to know whether similar kind of detailed output is available from Ksdssp as well. If so how to retrieve those information within Chimera? Looking forward for the advices. Thank you. with best regards, Arun Prasad

3 4

Display of bond between CA's
by Greg Friedland 25 Jul '11

25 Jul '11

Hi, I'm trying to prepare an image from a structure in which I'd like to hide the backbone atoms except the CAs. When I do this for two neighboring residues however a long bond is drawn between the CAs. How can I hide this without hiding the CAs? Thanks, Greg

2 1

creating multimeric units
by ALEXANDER MUCHUGIA 25 Jul '11

25 Jul '11

Hi, My name is Alexander Muchugia, I am a Bioinformatics student at Rhodes University, South Africa and I am working on modelling HIV protease. It is a dimer but Its modelled as a monomer. I was trying to look for software than can convert it as a dimer. I am enquiring if it is possible to use chimera to do it and how can I do it. Regards. Alexander.

2 1

Chimera for Mac OSX Lion
by Victoria James 22 Jul '11

22 Jul '11

Hi there! I was just wondering if you know if the latest build of Chimera will run on Mac OSX Lion? If not, will you be releasing another build soon that will be able to? Many thanks and kind regards Victoria

5 4

Re: [Chimera-users] Structure -> Match in a script
by Eric Pettersen 21 Jul '11

21 Jul '11

On Jul 20, 2011, at 2:09 PM, Sierk, Michael wrote: > Eric, > > Thanks for the script! It works but I have a couple of issues still: > > 1) The second sequence in the alignment is not automatically being > associated with the second structure. (It looks like the first > sequence/structure association is done automatically, but not the > second.) I can do it manually with Structure->Associations (with > zero mismatches), and then the script works. Is there a way to > create the second association via either the Chimera command line or > using python? Is that association supposed to occur automatically > as well? AFAIK the second sequence should associate. If you send me the alignment and the structures (or tell me their PDB codes if they're standard PDB entries) I can investigate (send them off-list!). > 2) What I am trying to do is load in two molecules and 3 different > sequence alignments of the two molecules. In my Chimera script I > make 2 copies of the 2nd molecule (using "combine") and color them > differently. I would like to then do the Structure->Match process > for each of the 3 alignments. Does the "findMAV" function in the > mavMatch.py script return all instances of MAVs or just one? I know > the titles so could I perform 3 different mav.match statements, one > for each MAV instance? Well, this is a more complicated scenario than what the script I wrote really handles -- since you have multiple MAV instances and only want certain open structures to associate with each instance despite the fact that those structures are identical. So it needs two scripts! Here's the approach: In your Chimera script: 1) Open the three alignments. 2) Open the first Python script (no-auto-assoc.py) to turn off auto- association in the MAV instances. 3) Open your two structures, "reference" structure first (more specifically, in a lower model number than the matching structures) 4) Make the two copies, or just open the second structure two more times. 5) Run the second Python script (assoc-and-match.py) to associate the reference structure with the first sequence in all the alignments, and one copy of the matching structure with the second sequence in each alignment, and then match them. --Eric

1 0

problem with a script calculating distance between residues
by Damien Larivière 20 Jul '11

20 Jul '11

Dear all, The script below has been validated for me by the Chimera team sometimes ago. In fact this script does not work each time I run it: When reaching the pdb dockSL0007.pdb, or dockSL0010.pdb, or dockSL0020.pdb,... Chimera can remained fixed on the current PDB file as if it faces problem to open it. I'm forced to close Chimera which does not respond anymore. The exit code is 805306369. I attached dockSL0009.pdb and dockSL0010.pdb. What can I do to report this bug (which may be due to something external to Chimera; my Chimera version is 1.5.2 Build 32411; my plateform is Windows 7 64 bits) since I have to brutally stop Chimera, and know more about this problem? Many thanks for your help Damien from chimera import runCommand as rc #from chimera.tkgui import saveReplyLog for i in range(1, 101): rc(r"open C:\Program Files (x86)\Hex 6.3\examples\New Hex run_SL_250211\FirstRun_S_Ldimer\dockSL%04d.pdb" % i) rc("distance :246.C@CB :297.A@CB") rc("distance :246.C@CB :297.B@CB") rc("close all") #rc("saveReplyLog('replyLog%04d.txt')" % i)

3 2

Structure -> Match in a script
by Sierk, Michael 20 Jul '11

20 Jul '11

All - I would like to write a command file that will automatically read in two structures and a corresponding alignment file, then perform the superposition (and coloring, etc.). I can read in the pdb and pir files using the command line, and I can do the superposition in the Multalign Viewer using Structure->Match, but I cannot figure out how to do the superposition based on the sequence using the command line. I think if there was a way to select the residues that are aligned in the sequence alignment I could use the "match" command, but I don't see a way to do that. Is there an attribute analogous to mavPercentConserved that corresponds to "aligned"? Or is there an automatically generated region based on the sequence alignment? Thanks, Mike Sierk +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Michael Sierk Email: michael.sierk<AT>email<dot>stvincent<dot>edu Assistant Professor of Bioinformatics Phone: (724) 805-2367 Saint Vincent College Office: Physics 205 ----------------------------------------------------------------------------------------------------------------------------------------- "There is something fascinating about science. One gets such wholesome returns of conjecture out of such a trifling investment of fact." -- Mark Twain. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

2 1

Re: [Chimera-users] Listing hydrogen bond geometries
by Elaine Meng 18 Jul '11

18 Jul '11

Hi Greg, For FindHBond, Chimera "imagines" the possible locations of hydrogens given the atom types (element, hybridization state) of the heavy atoms. <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/findhbond/findhbon…> "When there are no explicit hydrogens on a potential donor atom, FindHBond will use the donor atom type to infer their presence. For functional groups where the hydrogen positions are well-determined by the positions of the nonhydrogen atoms, the H-bonds detected in the presence and absence of explicit hydrogen atoms should be virtually identical. For functional groups where the hydrogen position is not well-determined (such as rotatable hydroxyls), the presence of an explicit hydrogen atom will limit the detected H-bonds to those appropriate for the observed position, instead of all of its possible positions." If you want explicit hydrogens, you could use Chimera's AddH tool (under Tools... Structure Editing) or addh command. By default, it will look at the surroundings and try to place hydrogens to make hydrogen bonds. However, it does not exhaustively optimize the H-bonding network of the whole structure. The goal is to determine reasonable positions based on immediate surroundings in a fairly short time. However, if you add explicit hydrogens and then use FindHBond, there will be fewer possibilities listed, as explained above. <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/addh/addh.html> For the next level of computational intensity in adding hydrogens, we recommend the "Reduce" program from the Richardson lab. From the bottom of the AddH page, "When a more intensive approach is desired, the program Reduce (developed by the Richardson Laboratory) is a good alternative. Reduce places hydrogens to optimize local H-bonding networks and avoid steric overlaps, while flipping certain sidechains 180 degrees as deemed appropriate to fulfill these criteria. Asparagine and glutamine sidechains may be flipped to switch their terminal N and O atoms, and the imidazole ring of histidine may be flipped to switch N and C identities. The protonation state of histidine is adjusted based on the local environment. Reduce is available free at http://kinemage.biochem.duke.edu: • for on-line use as part of the MolProbity service, on a file uploaded or chosen by PDB code (individual sidechain flips can be accepted or rejected) • for download (from the Software section) to run on most platforms and is described in: Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation. Word JM, Lovell SC, Richardson JS, Richardson DC. J Mol Biol. 1999 Jan 29;285(4):1735-47. " I hope this helps, Elaine On Jul 18, 2011, at 2:16 PM, Greg Friedland wrote: > Hi Elain, > Thanks very much for you response and sorry for the delay in getting back to you. > > I am trying to determine the potential hydrogen bonding potential (i.e. the ability to form these bonds) from hydrogen-less structures (they are from the PDB). I have been trying to model in the hydrogens but it is not trivial since there are many hydroxyls, which can rotate about their dihedrals. (if you have suggestions on how to model these hydrogens it'd be great to know about them). > > So until I can get a good model with the hydrogens attached I am wondering how Chimera is able to determine potential hbonds from heavy atom positions only. Any insight you can provide would be appreciated. > > Cheers, > Greg

1 0

Listing hydrogen bond geometries
by Greg Friedland 15 Jul '11

15 Jul '11

Hello, I would like to list the hydrogen bond geometries between two models. I have found the feature to do this in the FindHBond panel but it only lists the distances not the angles. This information appears to be used in identifying the hydrogen bonds however, so is it possible to extract this information as well? If not, can you suggest another tool that could do this? Thanks, Greg

3 2

(no subject)
by efratk＠techunix.technion.ac.il 14 Jul '11

14 Jul '11

Hello, I am a Phd student at the Technion, I use the program- DMS and I would like to know what is the numeration of the columns of the first six fields in the output format of the dms. Thanks in advance, Efrat

3 4

(no subject)
by efratk＠techunix.technion.ac.il 14 Jul '11

14 Jul '11

Hello, I am a Phd student at the Technion, I use the program- DMS and I would like to know what is the numeration of the columns of the first six fields in the output format of the dms. Thanks in advance, Efrat

1 0

saving coordinates from a session and re-opening them in another one
by Boaz Shaanan 14 Jul '11

14 Jul '11

Hi I save selected & displayed coordinates (using save pdb) from a session, in order to incorporate them into another session. It’s a selected zone around the active site. When I open them in the new session they look strange. Also, the saved coordinates don’t always contain the full set of displayed coordinates (I’ve done this several times on different structures and it seems particularly but not just on pdb’s with aniso card). I’m attaching the session whose coordinates I saved + the saved coordinates (I hope that’s OK with the BB policy). Please help me figure out the problem. Thanks, Boaz Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel E-mail:bshaanan@bgu.ac.il Phone: 972-8-647-2220 ; Fax: 646-1710 Skype: boaz.shaanan

2 5

DMS output format
by Efrat Kligun 13 Jul '11

13 Jul '11

Hello, I am a Phd student at the Technion, I use the program- DMS and I would like to know what is the numeration of the columns of the first six fields in the output format of the dms. Thanks in advance, Efrat

2 1

3D chimera
by Bigley, Andrew 11 Jul '11

11 Jul '11

Dear Chimera Developers, The recent advances in 3D technology is affording some unique opportunities to people interested. I have recently seen advertisements for new glasses free 3D smart phones. Can you adapt chimera for such a platform and hence convert a smart phone into a portable 3D protein viewer that would allow manipulation of the view through typical touch screen commands? Andrew N. Bigley, Ph.D.

2 1

Curved helical filaments
by Tom Goddard 11 Jul '11

11 Jul '11

Hi Andy, The "vop unbend" command can straighten the density from a curved filament. The tricky part is you need a center-line path. You could define that by placing 3 markers. http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/vop.html#unbend Bending a straight filament map to follow a curve is not available. This is the inverse of the vop unbend operation. You can do a fake version of this by making a helical curve around the straight density map and then using vop unbend. That won't center the filament on the helical path, but it will create something similar by straightening the helix which I think will twist the density. Tom > Hi Tom- > > Not sure if there is an option for this - > > 1. can we bend an electron density map of a filament/tube by an small > angle ? > > 2. Can we generate an helix using a density map of a filament. > An example will be that of the bacterial flagella - it has the local > helical arrangement of the flagellin molecule and then thAT > ARRANGEMENT extends over several micrometers like a "sinusoidal wave" > with different helical arrangement to the filament axis. > > Best > Andy > > > Dr. Anindito Sen (Ph.D) >

1 0

Tear-off menus in Chimera 1.5.3 for Mac OS X
by Jeff Lawton 11 Jul '11

11 Jul '11

Hi, I am running the native aqua version of Chimera 1.5.3 on Mac OS X 10.6, and it seems that the "tear off" feature of the menus is not available, though I was previously able to do that when running the X window version of Chimera. Is there a way to use the menu "tear off" feature in the native aqua version? Thanks! Jeff -- Associate Professor of Biochemistry Department of Chemistry Eastern University 1300 Eagle Road St. Davids, PA 19087 (610) 341-1545

3 2