- Chimera-users - RBVI Mailing Lists

Re: [Chimera-users] accessible surface area for electron density maps
by Elaine Meng 27 Mar '09

27 Mar '09

Hi David, As soon as you show a molecular surface, both the total solvent- excluded (molecular surface by Richards definition) and solvent- accessible areas are reported in the Reply Log. It has been like that since before the July 2008 release. The surface that is actually displayed is the solvent-excluded surface. You can adjust parameters that affect the results such as probe radius and atomic radii, but the defaults are reasonable. The area values are also assigned as per-atom and per-residue attributes named areaSES and areaSAS, so you can use Attribute Calculator to get sums over subparts of the surface. For details, see this page and links therein: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/ representation.html#surfaces> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. meng(a)cgl.ucsf.edu UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html On Mar 27, 2009, at 8:58 AM, David Chenoweth wrote: > Hi Elaine and Murali, > > I have a similar problem that I've been trying to resolve. > Calculating the accessible surface or solvent accessible surface is > also something I've been interested in doing with Chimera but I > don't think the area of the molecular surface is the same as the > solvent accessible surface area. I believe that accessible surface > comes from the locus of the center of a spherical probe as it rolls > over the Van der Waals surface of a molecule. The molecular surface > uses the locus of the inward facing spherical probe. They both > depend on the spherical probe size which is set to the appropriate > solvent molecule. Can you tell me which of these two methods > Chimera is using when it calculates the area (if either)? Is there > a way to calculate the solvent accessible surface area of a > molecule with Chimera or some way to manipulate the current area > calculator to give this value? I also think that depending on the > quality of the electron density map one could get very different > results for this calculation (especially if there is missing > electron density or at different map contour values). If anyone has > any advice for the best way to calculate solvent accessible surface > area I would really appreciate the help. > > Thanks, > Dave Chenoweth

1 0

Re: [Chimera-users] accessible surface area for electron density maps
by Elaine Meng 27 Mar '09

27 Mar '09

Hi Murali, As far as I know, there is no definition of accessible surface area for an electron density map (and thus no way to calculate it in Chimera), only for atomic structures. I'll describe how to get it for atomic structures in my next message, replying to David. Best, Elaine ----- Elaine C. Meng, Ph.D. meng(a)cgl.ucsf.edu UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html On Mar 27, 2009, at 8:18 AM, Murali Ayaluru wrote: > Hi Elaine, > > Thanks for the quick reply. I am aware of calculating the total > surface area of the density maps using Chimera and has been using > it for a long time. Now I am interested in the surface area that a > solvent can access (in otherwords called - (solvent) accessible > surface area). This is a part of the total surface area. Please > mail me if this tool is available in Chimera. > > Regards, > Murali

1 0

accessible surface area for electron density maps
by Murali Ayaluru 27 Mar '09

27 Mar '09

Dear Chimera users, I want to calculate the accessible surface area for an electron density map (mrc format) that I am working on. Can anyone, who knows how to do this, tell me how to do this? Thanks in advance for your reply, Regards, Murali

2 1

Bonds vs. Pseudobonds
by Dipl.-Ing. Thomas Mitterfellner 24 Mar '09

24 Mar '09

Hello again! I have a structure containing Germanium bonded to three oxygens and one methyl group. By default, all of the bonds between Germanium and its valences are considered as pseudobonds and hence drawn as such. In the manual, I read that Chimera uses an algorithm that considers atoms classically bonded if the distance is below the sum of their VDW radii (plus a margin of 0.4 A). However, no matter what I set the radius of the Ge atom to (setattr a radius xy Ge), I can't get Chimera to display a regular bond between Ge and its valences. Can you give me a hint how to set a rule when a normal bond is drawn, or how I can draw one manually? Thank you very much, Thomas

2 1

Using per-frame scripts with color by attribute/bfactor
by Andrew M. Simms 24 Mar '09

24 Mar '09

I am making some MD movies using the multiple-pdb file format. I am using coloring by attribute, in this case overriding the "bfactor" attribute for my own purposes. The nature of my analysis is such that the bfactor can change from frame to frame. I use this command in the per-frame script: rangecolor bfactor,a min white max green However, when I try to make a movie, it appears that the bfactor attribute changes are not reflected in the animation. If I look at generated structures individually they are fine. Is there something special I need to specify in per-frame script? Thanks! --Andrew

2 1

Split colors from Volume Viewer
by Damien Larivière 23 Mar '09

23 Mar '09

Dear Chimera team and users, When opening a map (EMD 1126 for example), the structure is displayed in grey. From the menu Volume and Surface colors, it is then possible to color the structure. I would like to export in the OBJ format the colored structure but this one still appears in grey when I display it in a modeler such as 3DSMax. And effectively, the MTL file created by the exporter only contains one color although the structure displayed in Chimera was multicolored. I look at a tutorial explaining that it is possible to Split map from the menu Volume/color zone. It seemed to me that it is a way to get a multicolored structure in the OBJ format. However, when I want to "split map", a message says "no atom selected". May you tell me how to get a multicolored structure (initially opened from a map) in the .obj format ? All the best Damien

2 1

amd64 installation
by Francesco Pietra 23 Mar '09

23 Mar '09

To deal with very large data files i tried to install chimera-1.3.2577-linux_x86_64.exe in /usr/local/chimera. Mainboard Tyan S2895 dual-opterons; OS Debian amd64 lenny; nvidia chipset 6600, nvidia-glx driver To simplify i made the chimera directory to belong to me as user. The installation from my home succeeded, though chimera did not launch. It appears in part for a moment as if there were no opengl support: francesco@tya64:/usr/local/chimera/bin$ ./chimera X Error of failed request: BadWindow (invalid Window parameter) Major opcode of failed request: 3 (X_GetWindowAttributes) Resource id in failed request: 0xffffffff Serial number of failed request: 626 Current serial number in output stream: 627 I installed libmotif3. Same issue. Once the problem of running chimera is solved, I plan a reinstall in /usr/local/chimera root root. Should I run the installation from my home as superuser? thanks francesco pietra (I run successfully the 32 bit version of chimera on an old Athlon with libmotif3 support)

1 2

addna?
by julien(GWDG) 23 Mar '09

23 Mar '09

Dear all, I would like to know if there is a way in chimera to add nucleic acid to an existing RNA. Something like addna instead of addaa. many thanks Julien -- European Molecular Biology Laboratory Structural and Computational Biology Unit Meyerhofstraße 1 D-69117 Heidelberg Max-Planck-Institute for Biophysical Chemistry NMR based Structural Biology Am Fassberg 11 D-37077 Göttingen

2 1

Re: [Chimera-users] UCSF Chimera
by Elaine Meng 22 Mar '09

22 Mar '09

On Mar 22, 2009, at 8:36 AM, Tarit Mitra wrote: > Dear Dr. Meng, > I am trying to learn to use the Windows version of Chimera. I would > like to contact a Chimera user in UK. Is it possible to do so? Can > you please help? > With kind regards > Yours sincerely > Tarit Dear Tarit, You could try the e-mail list chimera-users(a)cgl.ucsf.edu (actually I cc'ed it on this message). However, you don't need a live person to help you learn how to use the program. The Chimera download includes several tutorials, some for beginners: choose "Help... Tutorials" from the Chimera menu to see the list. Our Web site has additional tutorials (not just the ones in the Help menu): <http://www.cgl.ucsf.edu/Outreach/Tutorials/GettingStarted.html> <http://www.cgl.ucsf.edu/chimera/tutorials/tutorials.html> Besides the tutorials, there is a complete user's manual (choose Help... User's Guide from the Chimera menu). Just start Chimera and try one of the beginner tutorials, or just experiment, and you will gradually learn! Best, Elaine

1 0

Changing properties by command line
by Dipl.-Ing. Thomas Mitterfellner 19 Mar '09

19 Mar '09

Hello again! I could not find out how to change radii of selected atom via the command line. I had hoped this would work via '@/radius=', which I read in the quick reference, but I turns out that I obviously misunderstood the usage of the hints given there. Is it also possible to change the color and linestyle of coordinative bonds in the command line? Related to this: can the status and color of the molecule silhouette be changed from the command line? Thank you very much! P.S.: Chimera really produces great pictures and I especially like the silhouette effect, which I, up to now, always had to (partially) draw myself with some image editor.

2 1

Chimera does not always recognise atom name in PDB ATOM records
by Christian Schudoma 19 Mar '09

19 Mar '09

Hello Chimera-Users and -Devs, I encountered the following problem when trying to visualise the following purine molecule (Actually, I tried to do something more complex(*) but the same problem can be reproduced with this more simple example). For clarification, the first lines contain the column numbers. 1 2 3 4 5 6 7 123456789012345678901234567890123456789012345678901234567890123456789012345678 HETATM 1 N1 CKN A 1 -0.003 1.586 -3.371 0.00 0.00 N HETATM 2 C2 CKN A 1 1.016 1.511 -4.278 0.00 0.00 C HETATM 3 N3 CKN A 1 2.313 1.566 -3.865 0.00 0.00 N HETATM 4 C4 CKN A 1 2.576 1.683 -2.541 0.00 0.00 C HETATM 5 C5 CKN A 1 1.559 1.758 -1.597 0.00 0.00 C HETATM 6 C6 CKN A 1 0.224 1.717 -2.032 0.00 0.00 C HETATM 7 N7 CKN A 1 2.100 1.858 -0.373 0.00 0.00 N HETATM 8 C8 CKN A 1 3.434 1.842 -0.568 0.00 0.00 C HETATM 9 N9 CKN A 1 3.731 1.742 -1.876 0.00 0.00 N When I load a pdb file containing these coordinates into Chimera, I get 9 non-connected dots (obviously representing the atoms) which can neither be coloured by hetero-atom, nor by element. Note that the atom names are located in the appropriate columns, i.e. between columns 13 and 16, more specifically in columns 15 and 16. I noticed that in other pdb structures 2-character atom names are located in columns 14 and 15 and when I put my atom names there, Chimera displays the purine ring system which then can be coloured by hetero-atom/element. Now it is nice that this workaround fixes my problem, however, according to the pdb file format specification (columns 13-16 are reserved for the atom name), atom names located in columns 15 and 16 are valid(*) and as such should be processible by visualisation tools etc. The behaviour occurs with the latest daily build as well as some older versions I found on my hard disk... (*) The purine is part of a larger cytokinin. I stumbled upon the described behaviour while using the AddHydrogen function on the whole molecule, which lead to the replacement of the purine with a hydrogen. (**) Unless there are some additional rules regarding the placement of atom names shorter than 4 characters, in which case I apologise for bugging you with this. Any comments on this? Best regards, Christian Schudoma -- Christian Schudoma, M.Sc. Bioinformatics Group System Integration Group Max Planck Institute of Molecular Plant Physiology Am Muehlenberg 1 14476 Potsdam-Golm Germany phone: +49 331 567-8624 email: schudoma(a)mpimp-golm.mpg.de http://rloom.mpimp-golm.mpg.de

3 4

Re: [Chimera-users] Making movies
by Elaine Meng 19 Mar '09

19 Mar '09

> Hi Elaine, > BD simulations is brownian dynamics. Well my file is in a PDB > format, and basically consist of a single complex, with heteroatoms > living from one active site to the other. If you open the file as a > pdb file you will realized the heteroatoms HOH are static. But I > want them to be able to move from the active site of one enzyme to > the other in the complex. > > I was thinking that I can put the word Model, between the complex, > and each heteroatom HOH, so as to make the file seem to have many > pdb files. Hi Neville, Yeah, I eventually realized you meant Brownian dynamics! But what matters for Chimera is the format rather than how the trajectory was generated. To use "MD Movie" to play/record the trajectory, your PDB format options are: (a) put each frame in a separate PDB file The file names must include frame numbers, and files for all intermediate frames must also be present. The files must not contain END records. (b) put all the frames in one PDB file, but bracket each with MODEL and ENDMDL, as is done for NMR ensembles in the Protein Databank, e.g. 1g1p. The MODEL numbers are interpreted as frame numbers and should start with 1 or 0 and increment by 1. Either way, atom names, residue names/numbers need to be the same between frames. ** In general, each frame should have the same number of atoms. However, for "weird" cases where lots of atoms stay in the same position (which if I understand correctly is what you have), we have made a special provision: if the coordinates supplied for a frame represent only a subset of the atoms in the preceding frame, it will be inferred that the remaining atoms are present but have the same coordinates as in the preceding frame. Changes are cumulated in the forward direction and based on all frames, even when frames are skipped during playback. All of the atoms must be in the first frame, of course. In your case, I guess that would include the proteins plus the starting locations of the heteroatoms. You might need to renumber the HOHs to keep their identities across the frames... looks like what you sent gives each position a different residue number. This information as well as how to play the trajectory and record it as a movie are in the MD Movie manual page (choose Help... User's Guide, click Tools tab, click link "MD Movie"). I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. meng(a)cgl.ucsf.edu UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html

1 0

Question about adding a sequence to a previous structural alignment...
by Sergio Garay 18 Mar '09

18 Mar '09

Hi all I've prepared an structural alignment of my 3 protein templates using MatchMaker/Match-Align tools. The question is: when I add my target sequence to the profile obtained in the step before, Does this procedure change my previous structural alignment?, or It just aligns the added sequence to my profile. The parameters that I used to add my target sequence are: Blosum-62, gap open, and gap extension penalties: 12 and 1 respectively. The second problem I have, its not related to chimera, but may be one of you can answer it. My target only has 29 % of identical residues with my templates, so Should I use a less stringent parameters to make my alignment? Any help would be appreciated. -- Dr. Sergio Garay 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

2 1

save image error in current daily build
by Ryan Pavlovicz 17 Mar '09

17 Mar '09

Hello, when trying to save an image with the current daily build of Chimera, i am finding that the program closes with the following error: X Error of failed request: BadAccess (attempt to access private resource denied) Major opcode of failed request: 129 (GLX) Minor opcode of failed request: 10 (X_GLXCopyContext) Serial number of failed request: 0 Current serial number in output stream: 15993 Just wanted to let you know. Thanks, ryan

2 1

Re: [Chimera-users] merge mrc volumes
by Anindito Sen 17 Mar '09

17 Mar '09

Hi Tom Carsten actually just took away my question. Thanks Carsten! It will be really helpful to have such feature ! Thanks Andy Dr. Anindito Sen (Ph.D) Research Associate , Dept. of Biochemistry and Molecular Genetics University of Virginia Box 800733 Charlottesville, VA 22908 --- On Wed, 18/3/09, Tom Goddard <goddard(a)cgl.ucsf.edu> wrote: From: Tom Goddard <goddard(a)cgl.ucsf.edu> Subject: Re: [Chimera-users] merge mrc volumes To: carsten.mim(a)yale.edu Cc: chimera-users(a)cgl.ucsf.edu Date: Wednesday, 18 March, 2009, 5:43 AM Hi Carsten, There's no facility in Chimera to combine (add) maps into a single map though it has been requested by many people and I am anxious to add such a command. Tom carsten.mim(a)yale.edu wrote: > Hi there, > I constructed a model with different .mrc files. Now I want to save the model as > a merged *.mrc file, containing all previous files. > > Thanks > > Carsten > _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > _______________________________________________ Chimera-users mailing list Chimera-users(a)cgl.ucsf.edu http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users

1 0

merge mrc volumes
by carsten.mim＠yale.edu 17 Mar '09

17 Mar '09

Hi there, I constructed a model with different .mrc files. Now I want to save the model as a merged *.mrc file, containing all previous files. Thanks Carsten

2 1

Changing default element colors
by Dipl.-Ing. Thomas Mitterfellner 17 Mar '09

17 Mar '09

Hello! Can the default element colors be changed easily and if so, how? Thank you, Tom

2 2

Chimera
by taritkumar MITRA 17 Mar '09

17 Mar '09

Dear Sir, I have just installed windows version of Chimera. I am a retired Chemist taken up Molecular Modeling as a hobby. I have some experience of using Spartan and Hyperchem. I would very much like to use the Chimera specially for studies Docking. Are theire any publication or books which will help me in learning to use Chimera. I f so I would like to buy it. Can you please help? With regards Tarit taritmitra(a)hotmail.com

2 1

DICOM maps
by triffo＠rice.edu 17 Mar '09

17 Mar '09

anyone out there know the easiest way to get a DICOM map (typical format for medical CT/MRI data; volume density map; .dcm file extension) into chimera? Is there a translator out there that will reformat DICOM data into a chimera-friendly volume map? thanks, -Jeff

2 1

heme (fe) containing enzyme
by Agus Setiawan 17 Mar '09

17 Mar '09

Hi, I'm a student of Pharmacy and I just learn about chimera.Actually, I want to run a docking using Autodock so I have to minimze the structure of macromolecule first. I choose Chimera to minimize the structure of macromolecule. However, there is an error because the Fe atom doesn't have GAFF"Unable to find GAFF type for #0:500.A@FE"I also have a problem with hydrogen at Histidin residu"no MMTK name for H at standard HIS"How can Isolve this problem?I'll be very thankful for your answers.Best Regards, Agus Lee.

2 1

Re: [Chimera-users] Making movies
by Elaine Meng 17 Mar '09

17 Mar '09

On Mar 16, 2009, at 10:13 PM, yimnai forlemu wrote: > Hello Elaine, > I have a quick question and was wondering whether I can use chimera > to archieve my goals.I have ran a BD simulation and saved > trajectories of my particles. My question is whether it is possible > for me to use chimera to create a movie from the BD simulations > trajectory data.If yes please could you just direct me to the > tutorial that can help me accomplish that goal. > Thanks > Neville Hi Neville, I don't know what "BD simulation" is. Chimera's "MD Movie" tool can read trajectory output from several programs: <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/movie/framemovie.h… > If you have one of those formats, or can convert your output to one of those formats (for example, multiple PDB files), MD Movie can show the trajectory. You can control how the molecules look in Chimera as you normally do, then use "File... Record movie" from the MD Movie dialog to create a movie. This tutorial uses the MD Movie tool to do various things, including saving a movie: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/ensembles2.html#p… > There are other ways to save a movie (not necessarily using the MD Movie tool). This page has more general information including links to example scripts and other movie-making tutorials: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/movies.html> I hope this helps, Elaine P.S. For a reliable response, please send mail to chimera-users(a)cgl.ucsf.edu rather than to me directly. If you send mail to only me and I'm run over by a bus, you will never get an answer!

1 0

Session management suggestions
by Thomas Goddard 16 Mar '09

16 Mar '09

Matt Dougherty sent 4 session file management suggestions. 1) Session description text, browsable. 2) Copying camera positions between sessions. 3) Session version numbers with matching filename extensions. 4) Automated checkpoint session saving. Details below. Tom Matthew Dougherty wrote: > 1) I frequently have to use a lot of session files in combination with a > lot of command files to generate animations. > > One session file might be used with multiple command files. > > I try to pack as much information into the filename as a way to keep it > all organized, but this is becoming cumbersome. > the filenames are becoming cryptic to keep them short; plus I multiple > drafts I need to maintain in case the researcher wants to go back to a > prior visualization. > > It would be good to have a item in the' File' pull-down-menu to handle > summaries or descriptions. > > By activating it, I could type in a paragraph as to what is going on > with the session. > > In a bigger picture, it would be good to be able to start chimera, and > somehow peruse through these descriptions, but not have to load the > session to read the description. > > 2) many times in an animation project I start with a common session file > containing all the data sets in sync, and create multiple derivative > session files to handle different aspects of the animation, usually with > the unused datasets deleted for a particular animation session for > reasons of improving computation speed and loading for a particular > animation clip. > > sometimes I would like to move a set of camera positions created in one > of the daughter session files to another daughter session file. > > Matthew Dougherty wrote: > 1) optional automated versioning. Sometimes I when I am working on an > animation I need to keep the intermediate versions, particularly when I > am less certain about what I am doing and the complexity of the session > goes up. > > check box somewhere that causes saving to automatically prepend "_V22" > before ".py", for version 22 in this example, and _V23 for the next > save, etc. > > 2) optional automated checkpoint saving such that the interval time can > be set. sometimes when working on a complex session it get a crash and > I have not saved it, so I have lost all my work from the previous save, > which could be 1-4 hours.

1 0

Octamer to dimer
by John Lowenstein 16 Mar '09

16 Mar '09

Dear Folks, In PDB 1ewj the structure comes up as an octamer. The physiological entity, in which I am interested, is a dimer. I can eliminate three of the for dimers, but I have not found a way to eliminate the six extra ligands (bleomycin) associated with the three eliminated dimers. (I want the dimer with two ligands.) Any suggestions? Thanks. Sincerely, John Lowenstein

2 1

confocal stack
by Benoit Zuber 16 Mar '09

16 Mar '09

Hello, Is it possible to browse through the planes of more than 1 volume at a time? I have some confocal data and I want to browse along the X axis of the dataset; each volume corresponds to a confocal channel. Cheers, Ben

2 1

adding CONECT records with nogui option
by shyamala 16 Mar '09

16 Mar '09

Hi Chimera users, I am sure there is a simple way to do this, but I need some help. I want to add CONECT records to a pdb file, given that the input file contains all necessary atom coordinate information. I need to do this within my shell script and I want to start chimera using the nongui option. Now, doing some google seach brought up this solution to add CONECT records (in the command line within CHIMERA gui) pdbrun nouser conect cat > filename.pdb where filename.pdb is the name of the output file with CONECT records added. the above mentioned command works when I pull up the file on GUI CHIMERA My question is then how would I use such a command when I want to use it in the nogui option. I have multiple files (>100) for which I need to add CONECT records and I want to do it with a script. Also, if someone could point me to a good resource for writing python scripts that can be then passed on to chimera, I would be grateful. Thanks, Shyamala Shyamala Iyer Graduate Student Department of Microbiology PO BOX 357242 University of Washington Seattle, WA, 98195

2 1

Problem adjusting sphere quality in script
by Marhoefer, R (Richard) 16 Mar '09

16 Mar '09

Dear Chimera Users, I want to adjust the quality of spheres, cylinders and ribbons in a script. From the moviemaking tutorial script I learned that I must use some lines of Python. Therefore, I used the code as found in the example: import chimera chimera.LODControl.quality = 20 When I open this script like in the tutorial, the value of "subdivision quality" in the "Effects" panel is indeed set to 20. However, the quality of spheres and cylinders remains untouched. From that point in time any further modifications of the value in the "Effects" panel do not have any effect. If I change the value of "subdivision quality" in the "Effects" panel before opening the Python code, anything works fine. Did anybody succeed with changing the sphere quality in a script? Kind regards, Richard Mit freundlichen Grüßen / With kind regards Dr. Richard Marhoefer Senior Scientist BioChemInformatics Intervet Innovation GmbH Zur Propstei 55270 Schwabenheim, Germany E-Mail: richard.marhoefer(a)sp.intervet.com Phone: +49 (6130) 948 204 Fax: +49 (6130) 948 517 Mobile: +49 175 723 081 4 Home http://www.intervet.com Sitz der Gesellschaft: Schwabenheim Amtsgericht Mainz, HRB 23 166 Geschäftsführer: Dr. Peter Schmid -------------------------------------- This message and any attachments are solely for the intended recipient. If you are not the intended recipient, disclosure, copying, use or distribution of the information included in this message is prohibited -- please immediately and permanently delete. --------------------------------------

2 1

command line
by Sirano Dhe-Paganon 16 Mar '09

16 Mar '09

After entering a command in the "command line" of UCSF-Chimera, I would like the command that I pasted to disappear. Currently, it does not disappear; how can I make it disappear after I press the enter button?

3 2

Chimera needs your vote.
by Nir London 16 Mar '09

16 Mar '09

There is a poll going on at the macromolecular modeling blog "What is your favorite molecular viewer?" http://rosettadesigngroup.com/blog/284/what-is-your-favorite-molecular-view… PyMOL is currently at the lead, but you might make the difference, go ahead and show your support for Chimera (or choose one of the other viewers if you like them more) but most importantly drop a comment as to why YOUR viewer is the best. Disclaimer: for fairness, similar messeges are sent to the other competitors mailing lists as well, but we like yours the most ;) Nir London. Rosetta Design Group. http://rosettadesigngroup.com/blog/

1 0

centering on an atom
by Sirano Dhe-Paganon 16 Mar '09

16 Mar '09

In UCSF-Chimera, I would like to center on an atom of a molecule without zooming-in towards the atom. I found the "focus" command, which centers the atom, but the command includes a zooming-in step; is there a "focus" or "center"-like option that does not zoom-in? Also, most visualization programs have a simple, one-click mouse-button to center on an atom; I cannot find this option in UCSF-Chimera. Sirano

2 1

Re: [Chimera-users] window size
by Elaine Meng 13 Mar '09

13 Mar '09

Hi Jean-Paul, For a more reliable response, please send questions to chimera- users(a)cgl.ucsf.edu rather than to me directly -- I might be out (sick or vacation), or others may know the answer when I don't! There is no preference for window sizes and locations. However, there is a startup option "--geometry" for the main window (but not other tools, sorry): <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/options.html#geometry> How to specify startup options depends on your type of computer: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/startup.html> Some related things... After you start Chimera, you can use the "windowsize" command to specify the pixel dimensions of the main window. <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/window.html> If you save a session, it should restore with the same main window size. I don't think the location is saved, however. <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/sessions.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. meng(a)cgl.ucsf.edu UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html On Mar 13, 2009, at 11:16 AM, Jean-Paul Armache wrote: > hello, > i have a question. is there a way of saving the window sizes and > windows positions in chimera ? whenever i start chimera the default > all the windows have always the same position and sizes. i always > adjust it to the same position and size, but maybe there is a way to > save it as a preference ? i checked the preferences file, nothing > there. > thank you, > best regards, > jean-paul armache

1 1

chimera help
by Terrance Chiang 11 Mar '09

11 Mar '09

Hi, I've been trying to make an electrostatic potential map for the protein that I'm working on, but there seems to be some error with the file when I try to open it. I was wondering if you could help me with this. The error says: Missing "object 1 class gridpositions counts <l><m><n>" header line I also need help with using the pdb2pqr service that can convert files from pdb into apbs. Perhaps my error lies there. Thanks, Terrance Chiang

3 2

Atoms outside volume
by Tom Goddard 10 Mar '09

10 Mar '09

Hi Tsutomu, I guess you want the atoms outside a given contour level of the volume. There is a Chimera keyboard shortcut "oa" (outside atoms) to select those atoms. If you don't use shortcuts (Tools / General Controls / Keyboard Shortcuts) you can run them as ordinary Chimera commands using the "ac" command: volume #0 level 2.5 select #1 ac oa These 3 commands set the contour level for map #0, select all the atoms in PDB model #1, then run keyboard shortcut oa which changes the selection to just those outside the contour. If you have multiple maps open, the "oa" shortcut is using the highlighted one in the volume dialog. You can write the selected atoms to a file if desired with menu entry Actions / Write List.... If you really want atoms outside the volume bounding box, then just use a threshold less than the smallest data value (range shown in volume dialog). Tom Tsutomu Matsui wrote: > Dear Tom, > > My name is Tsutomu Matsui, a postdoc in Jack Johnson Lab at Scripps > Resaerch Institute. I love Chimera very much. I would like to select > all atoms inside or outside a volume file (density map). Is it possible? > > Thank you very much, > Tsutomu >

2 1

center of the molecule
by Bala subramanian 10 Mar '09

10 Mar '09

Dear Friends, How can i get the x,y,z of the center of the loaded molecule in chimera. While i do box generation generation for DOCK program, i want to tell the script to construct box by considering the x,y,z center of the molecule. Thanks, Bala

3 3

Copy a pdb display configuration to another pdb model
by Tom Goddard 10 Mar '09

10 Mar '09

Hi Xiangan, I've added a new Chimera command "mcopy" to copy colors, display styles, coordinates and other settings from one molecule to another. mcopy #0 #1 will copy the colors, display styles (ribbon, stick, sphere, ...), and visibility (which atoms/residues shown) from molecule #0 to molecule #1. To copy other attributes such as atom coordinates, molecule placement (transform), or labels use the "settings" option: mcopy #0 #1 settings lxp copies just atom/residue labels, atomic coordinates and placement. The recognized settings are: c = color, s = style, v = visibilty, l = labels, x = coords, p = placement, a = all. The default is "csv". This command will be in tonight's Chimera builds. http://www.cgl.ucsf.edu/chimera/alpha-downloads.html Tom Xiangan Liu wrote: > Tom, > I asked you a question in BPS meeting regarding the implementation of > copying a display configuration of a pdb file to anoth pdb with the > same sequences. Did you get chance to implement it into chimera daily > release? If yes, what is the command. If not, can you send me the > corresponding python codes to me? > Thanks, > > Xiangan >

2 2

Atom Replacement
by Warren Menezes 10 Mar '09

10 Mar '09

** High Priority ** Hi! I was wondering if it is possible to replace a Selenium atom in a protein with a Sulfur atom? The reason is because Sulfur has parameters. Thanks! Warren M Chicago

2 1

Re: [Chimera-users] converting a pdb to surface, then to obj
by Tom Goddard 10 Mar '09

10 Mar '09

Hi Dave, Yes, exporting surfaces from Chimera in Wavefront OBJ format does not include colors for multi-color surfaces. You have to export VRML, X3D, Povray, or Renderman formats for that. I know some people export to VRML then convert to OBJ with other software for import into Maya, but I have not seen any case where they carried the Chimera colors into Maya. If you figure out how to do that I'd like to hear about it. Tom Dav Tom wrote: > Daer Thomas Goddard, > > I recently saw your reply to export feature to obj. > > Is it true that there is no current support to export vertex color > (e.g. electronic potential surface color) through obj export format. > Only the vrml and x3d export include vertex color. > > thank you > > Dave. > > "Hi, I am trying to use pdb files to generate surface models (using > multiscale models) to convert to .obj files for use with Maya software. > I keep getting the same error and can't decide if I'm just not using the > command appropriately or if the is something else wrong with the files. > Any ideas?" >

2 1

Re: [Chimera-users] Renaming chain directly in Chimera
by Elaine Meng 10 Mar '09

10 Mar '09

Hi Damien, For a more reliable response, please send mail to chimera-users(a)cgl.ucsf.edu rather than to me directly -- sometimes the others know the answer when I don't, and sometimes I'm away from work. Chimera doesn't provide a way to just choose some set of residues and give them any chain ID you want. It can reassign chain IDs if you are merging models, for example if you had two models that were both chain A, it could combine them into another model with chains A and B. However, I can't think of how that process could be used to do what you want in this situation. I've come across a few PDB-editing web servers, but I don't know which of these might do what you want. You may need to use SPDBV for pre- processing in this case. Here are the web servers in case they are of general interest: <http://www.igs.cnrs-mrs.fr/Caspr2/magicPDB.cgi> <http://dicsoft2.physics.iisc.ernet.in/pdbgoodies/inputpage.html> Best, Elaine ----- Elaine C. Meng, Ph.D. meng(a)cgl.ucsf.edu UCSF Computer Graphics Lab and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html On Feb 27, 2009, at 9:40 AM, Damien Larivière wrote: > Dear Elaine, > > If a PDB structure contains 2 chains A and B, is it possible to > rename chain B as for example chain A directly in Chimera in order > to get one only chain ? Also, is it possible to rename part of > residues of a chain A (residues 256 to 312 for example) as chain B ? > > I ask this question because I often export low resolution surfaces > (obtained with Multiscale Models tool) in the vrml format or obj > format. However, I often have to color all the model (chains A and > B) in only one color and highlight a set of residues in another color. > > I know that I can do this by selecting the residues of interest, > coloring them by using Color zone, but the result is not exportable > in VRML (problem of vertex color or something like that). To avoid > export problem, it is very simple to rather rename chains and/or > reassign a letter to part of chain, which I do by using > SwissPDBviewer. So, can I do this in Chimera ? > > Thanks for your help > > Damien >

3 2

WriteDMS with cofactors?
by Walter Novak 09 Mar '09

09 Mar '09

Hi All, I seem to have trouble with the dock prep procedure for molecules with cofactors, specifically NADP+. I cannot figure out how to write out the surface of both the protein and cofactor together. I can do this with the standalone DMS program using the "-a" flag. Am I missing something? I am using pdb 1el3 as a test and trying to redock the inhibitor I84 back into the complex. I completed the tutorial using 1abe and this was very valuable in learning how to prep molecules with DOCK. Thanks, Wally Walter R.P. Novak, Ph.D. Postdoctoral Fellow Rosenstiel Basic Medical Research Center Brandeis University 415 South St. MS 029 Waltham, MA 02454-9110 Phone: (781) 736-4944 Fax: (781) 736-2405

2 1

program loading problem
by John Means 09 Mar '09

09 Mar '09

I previously had the latest release version of Chimera running on RedHat. Last week I ran the RedHat updater, and now Chimera will not load. When I run the program executable, the splash screen comes up, saying "Loading Tix" then the splash screen goes away. I've tried removing the Chimera directory and reinstalling the program, to no avail. Any suggestions or assistance would be greatly appreciated. -John Means

2 1

Displaying a dimer from a monomer
by Eric Pettersen 09 Mar '09

09 Mar '09

(extracted from a bug report...) Dear Folks, How do I display a dimer, such as for 6RHN? So far I have been able to call up the monomer only, whereas the structure (and other evidence) shows it to be a dimer. Thanks, Sincerely, John Lowenstein

2 1

converting a pdb to surface, then to obj
by Cheri Hampton 09 Mar '09

09 Mar '09

Hi, I am trying to use pdb files to generate surface models (using multiscale models) to convert to .obj files for use with Maya software. I keep getting the same error and can't decide if I'm just not using the command appropriately or if the is something else wrong with the files. Any ideas? Thanks, Cheri > <type 'exceptions.AttributeError'> Exception in Tk callback > Function: <function command at 0x1a44ab90> (type: <type 'function'>) > Args: () > Traceback (innermost last): > File > "CHIMERA/lib/python2.5/site-packages/Pmw/Pmw_1_3/lib/PmwBase.py", line > 1747, in __call__ > None > File "CHIMERA/share/chimera/baseDialog.py", line 244, in command > None > File "CHIMERA/share/OpenSave/__init__.py", line 210, in Save > None > File "CHIMERA/share/chimera/baseDialog.py", line 453, in OK > None > File "CHIMERA/share/OpenSave/__init__.py", line 161, in Apply > None > File "/home_local/cheri_local/chimera/share/ExportOBJ/__init__.py", > line 177, in write_surfaces_cb > write_surfaces_as_wavefront_obj(paths[0]) > File "/home_local/cheri_local/chimera/share/ExportOBJ/__init__.py", > line 184, in write_surfaces_as_wavefront_obj > mlist = surface_models() > File "/home_local/cheri_local/chimera/share/ExportOBJ/__init__.py", > line 147, in surface_models > mlist = chimera.openModels.list(modelTypes = [_surface.Surface_Model, > <type 'exceptions.AttributeError'>: 'module' object has no attribute > 'Surface_Model' -- `~: `~: `~: `~: `~: `~: `~: `~: `~: Cheri M. Hampton, Ph.D Howard Hughes Medical Institute Columbia University Medical Center 650 W 168th St. P&S Black 2-221 New York, NY 10032 (212)305-9524 ch2674(a)columbia.edu `~: `~: `~: `~: `~: `~: `~: `~: `~:

2 1

Gap between C=O mainchain bond and supersmooth ribbon
by Dr. Jean-Didier Maréchal 09 Mar '09

09 Mar '09

Dear all, I want to represent the C=O bond that chelates an ion in my structure and the rest of the prot in ribbon (supersmooth). I don't want the carbon explicitly represented but yes the bond and the oxygen with a ball and stick representation. Following a previous post, I have two copies of my model. One is represented in ribbon. In the other one, I have the oxygen in bs and for the bond I did "bonddisplay always #1:22@C,O". It does pretty much what I want but I see that in many cases I have a empty gap between the end of the bond and the ribbon. Something I don't want. Is there a way to remove this gap? Or should I always represent the carbon also (something I find less esthetic that the other option). All the best, JD -----Mensaje original----- De: chimera-users-bounces(a)cgl.ucsf.edu [mailto:chimera-users-bounces@cgl.ucsf.edu] En nombre de chimera-users-request(a)cgl.ucsf.edu Enviado el: viernes, 06 de marzo de 2009 5:16 Para: chimera-users(a)cgl.ucsf.edu Asunto: Chimera-users Digest, Vol 71, Issue 6 Send Chimera-users mailing list submissions to chimera-users(a)cgl.ucsf.edu To subscribe or unsubscribe via the World Wide Web, visit http://www.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. (no subject) (Du, Sean) 2. Re: (no subject) (Elaine Meng) 3. Re: (no subject) (Eric Pettersen) 4. Re: Issue with surface modelling using Chimera (Elaine Meng) 5. saving a rotated map (Scott Stagg) 6. Re: saving a rotated map (Gabriel Lander) ---------------------------------------------------------------------- Message: 1 Date: Thu, 5 Mar 2009 14:08:39 -0800 From: "Du, Sean" <Sean.Du(a)maxygen.com> Subject: [Chimera-users] (no subject) To: <chimera-users(a)cgl.ucsf.edu> Message-ID: <3A581C9EE7D7DF43ACE4FAA43592FAEC07B3542B(a)rc-ga-mail-1.mxygn.com> Content-Type: text/plain; charset="us-ascii" Dear Chimera developers and sophisticated users, I have trouble to show the surfaces of serveral crystal structures, including 1rzk and 2b4c. Whenever I select: Action/Surface/Show, I would get pop-up error window and the following message in my Reply Log: C:\Program Files\Chimera\bin\mscalc.exe 1.400000 2.000000 0 Surface calculation failed, mscalc returned code 5 C:\Program Files\Chimera\bin\mscalc.exe 1.400000 2.000000 0 Surface calculation failed, mscalc returned code 5 Since I don't have problem with other pdb files, such as 3dnn, I wonder if this problem is simply associated with some particular pdb files? If anyone out there knows a few tricks to overcome this, I'd really appreciate it. Many thanks in advance, Sean ---------------------------------------------- Sean Du, Ph.D. Senior Scientist, Project Leader Maxygen, Inc. 515 Galveston Drive Redwood City, CA 94063 Office: (650) 298-5380 Cell: (510) 366-3586 -----------------------------------------------

2 1

D-amino acids
by Francesco Pietra 06 Mar '09

06 Mar '09

Hi Elaine: As I was interested in inverting the configuration at the alph carbon of amino acids in a peptide, I came across (between ==) ========================= Elaine Meng meng at cgl.ucsf.edu Mon Jun 30 10:53:33 PDT 2008 Hi Yasser, Sorry, mutation with the Rotamers tool (or swapaa command) is only to L-amino acids. Some less convenient alternatives: - use Build Structure (under Tools... Structure Editing) to build out the D- side chain manually. Note the resulting bond lengths and angles are approximate. - open another structure that contains the D- amino acid, match the backbone atoms of the residue you wish to substitute, write out coordinates "relative to" the first structure, then manually edit the PDB file to substitute that sidechain for the one originally in the structure. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. meng at cgl.ucsf.edu UCSF Computer Graphics Lab and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html On Jun 27, 2008, at 12:33 PM, Yasser Almeida Hernández wrote: > Can Chimera mutate by D-residues? If this is possible, how i can do > it? > > Thanks... > -- > Yasser Almeida Hernández > Estudiante, 4to Año Bioquímica > Facultad de Biología > Universidad de la Habana ================================ What about doing that with a molecular mechanics package? Most such packages have the capability of enantiomerize. Then, back to Chimera. Your view? thanks francesco pietra

2 1

saving a rotated map
by Scott Stagg 06 Mar '09

06 Mar '09

Hello all, I would like to save a rotated density map after using the fit map in map feature, but I can't figure out how to save the transformed map. Does anyone have any suggestions? Thanks, Scott -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean.

4 3

(no subject)
by Du, Sean 05 Mar '09

05 Mar '09

Dear Chimera developers and sophisticated users, I have trouble to show the surfaces of serveral crystal structures, including 1rzk and 2b4c. Whenever I select: Action/Surface/Show, I would get pop-up error window and the following message in my Reply Log: C:\Program Files\Chimera\bin\mscalc.exe 1.400000 2.000000 0 Surface calculation failed, mscalc returned code 5 C:\Program Files\Chimera\bin\mscalc.exe 1.400000 2.000000 0 Surface calculation failed, mscalc returned code 5 Since I don't have problem with other pdb files, such as 3dnn, I wonder if this problem is simply associated with some particular pdb files? If anyone out there knows a few tricks to overcome this, I'd really appreciate it. Many thanks in advance, Sean ---------------------------------------------- Sean Du, Ph.D. Senior Scientist, Project Leader Maxygen, Inc. 515 Galveston Drive Redwood City, CA 94063 Office: (650) 298-5380 Cell: (510) 366-3586 -----------------------------------------------

3 3

Issue with surface modelling using Chimera
by Leiah Luoma 05 Mar '09

05 Mar '09

Hi there, I'm in the middle of using Chimera to analyze my protein model and want to look at the predicted surface. I cannot get it to show the whole surface: a few tracts of ribbon structure pepper the model. I selected all from the drop down menu, and waited until the whole model was highlighted, and then set it to show surface. When I select the regions which are not showing up, and try to surface model them individually, it does not work either. Is there any solution, or some reason why this would happen? The tracts are between 2 and 5 amino acids long. Attached is an image (jpg) of the problem I'm describing. Thanks for your help in advance, Leiah Luoma

2 1

Importing Midas within non-Chimera python installation
by Drew Bryant 05 Mar '09

05 Mar '09

Hello, As part of a larger python-based project I'm working on, I need to do automated image generation with Chimera. How can the Midas module (no need for any gui components) be imported into a non-chimera installation of python? I think this is a little more complicated than just setting the PYTHONPATH to point at the chimera files, because of the compiled shared objects. For example, my attempt at importing Midas (after adding CHIMERA/share to the PYTHON PATH) raises: /home/dbryant/CHIMERA/share/Midas/__init__.py in <module>() /home/dbryant/CHIMERA/share/chimera/__init__.py in <module>() <type 'exceptions.ImportError'>: libgfxinfo.so: cannot open shared object file: No such file or directory Currently I'm using a non-gui daily build of Chimera for 64-bit Linux and calling the chimera binary via the shell (which works), but I need to be able to pass parameters to the script being run at the command line. Thanks, Drew Bryant

3 3

Re: [Chimera-users] Chimera failed abnormally; the exit code was 3.
by Greg Couch 05 Mar '09

05 Mar '09

Another chimera bug fixed by updating the graphics driver! FYI, this is frequently true on any platform, but especially true for laptops, Windows Vista, and Linux with software OpenGL (the mesa package). - Greg On Thu, 5 Mar 2009, Andy LiWang wrote: > Dear Greg, > Many thanks for your help. Even though I am running Vista, I used your > hyperlink to find the following site for Vista: > http://support.dell.com/support/downloads/driverslist.aspx?os=WLH&osl=EN&ca… > = > > After downloading updates from the site above for Chipset (Intel Driver for > Mobile Chipset) and Video (nVidia driver for Quadro FX 360M), Chimera works > on my Dell Precision M4300 Vista laptop! > > My best regards, > Andy > --- > > On Wed, Mar 4, 2009 at 1:34 PM, Greg Couch <gregc(a)cgl.ucsf.edu> wrote: > >> On Wed, 4 Mar 2009, Andy LiWang wrote: >> >> Dear Sir/Madam, I just installed Chimera on my Dell Precision M4300 laptop >>> equipped with a NVIDIA Quadro FX 360M graphics card. I downloaded >>> chimera-1.3.2577-win32.exe< >>> https://www.cgl.ucsf.edu/cgi-bin/chimera-get.py?file=win32/chimera-1.3.2577…> >>> from your website and it auto-installed when I double clicked it. >>> >>> However, when I started up Chimera it aborted with the following two error >>> windows: >>> Microsoft Visual C++ Runtime Library >>> Runtime error! >>> Program: C:\Program Files\Chimera\bin\pythonw.exe >>> abnormal program termination >>> >>> Chimera Launcher Error >>> Chimera failed abnormally; the exit code was 3. >>> Use the --debug command line option for the full error message >>> >>> I look forward to your suggestions. >>> >>> Sincerely yours, >>> Andy LiWang >>> >> >> In the Windows version of chimera you can use the "Chimera - Debug" menu >> entry to get the debug output (press the Start button on the taskbar, go to >> All Programs, the UCSF Chimera, then Chimera - Debug). Then copy and paste >> the debug text into an email to me. >> >> Because there are frequently graphics/video driver problems with laptops, >> I'd also recommend updating your graphics/video driver to the latest >> version from Dell. The last one for Windows XP is version 175.75 from >> 7/3/2008, < >> http://support.dell.com/support/downloads/download.aspx?c=us&l=en&s=gen&rel… >>> . >> >> Greg Couch >> UCSF Computer Graphics Lab >> http://www.cgl.ucsf.edu/chimera/ >> >

1 0

Chimera failed abnormally; the exit code was 3.
by Andy LiWang 04 Mar '09

04 Mar '09

Dear Sir/Madam, I just installed Chimera on my Dell Precision M4300 laptop equipped with a NVIDIA Quadro FX 360M graphics card. I downloaded chimera-1.3.2577-win32.exe<https://www.cgl.ucsf.edu/cgi-bin/chimera-get.py?file=win32/chimera-1.3.2577…> from your website and it auto-installed when I double clicked it. However, when I started up Chimera it aborted with the following two error windows: Microsoft Visual C++ Runtime Library Runtime error! Program: C:\Program Files\Chimera\bin\pythonw.exe abnormal program termination Chimera Launcher Error Chimera failed abnormally; the exit code was 3. Use the --debug command line option for the full error message I look forward to your suggestions. Sincerely yours, Andy LiWang --- Associate Professor School of Natural Sciences UC Merced Atwater, CA 95301 Tel: (209) 228-4617 Fax: (209) 724-4356

2 1

matchmaker output
by Elaine Meng 04 Mar '09

04 Mar '09

> I want to simplify the question I asked yesterday. Is there any way to > store the output of Match Maker, specifically the RMSD values for > every > residue and the list of residues in the alignment regions in an > external file from command line? Hello, I just wanted to bring up a related issue: the sequence alignment you get from MatchMaker is not a fully structure-based alignment. If the sequences are fairly easy to align, this is not an issue, but when sequence identity is low, you may want to generate a structure-based sequence alignment with Match->Align after superimposing the structures with MatchMaker. More explanation... by default, MatchMaker: (1) generates a pairwise sequence alignment using standard methods. Some structure information is used at this step because the alignment score includes both residue type (alanine, arginine, ...) and secondary structure (helix, strand ...). (2) uses the sequence alignment to fit the structures. At first all columns are used, but iterating the fit discards the columns where the structures match poorly in space. If there are sections of the alignment that are wrong, the iteration process tends to exclude them from fitting, resulting in a good-looking superposition. Therefore, a successful and correct superposition (as determined by eye) does not mean all the parts of the sequence alignment are right. If the sequences are similar enough that you don't think errors in the MatchMaker sequence alignment are an issue, saving the residue pairing and RMSD header (which for pairwise is simply the CA-CA distance) directly from that alignment is fine. If you are getting into the twilight zone of sequence similarity, I suggest running Match->Align on the superposition, then proceeding with that second sequence alignment instead. Another advantage of Match->Align is that it can make a single sequence alignment of >2 superimposed structures. <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/matchalign/matchal… > <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/matchmaker/matchma… > Best, Elaine ----- Elaine C. Meng, Ph.D. meng(a)cgl.ucsf.edu UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html

1 0