- Chimera-users - RBVI Mailing Lists

Rapid Access - a different question/request
by Boaz Shaanan 08 Aug '12

08 Aug '12

Hi Eric, I actually find the Rapid Access very convenient, however I wonder: is the list limited to the n most recent sessions/pdb ? I actually am missing the option of paging further down the list to jobs that are not in the list but which are quite recent. Is there already an option to do this? The browse button does other things (at list in my hands). Cheers, Boaz Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel E-mail: bshaanan(a)bgu.ac.il Phone: 972-8-647-2220 Skype: boaz.shaanan Fax: 972-8-647-2992 or 972-8-646-1710 ________________________________________ From: chimera-users-bounces(a)cgl.ucsf.edu [chimera-users-bounces(a)cgl.ucsf.edu] on behalf of chimera-users-request(a)cgl.ucsf.edu [chimera-users-request(a)cgl.ucsf.edu] Sent: Monday, August 06, 2012 10:00 PM To: chimera-users(a)cgl.ucsf.edu Subject: Chimera-users Digest, Vol 112, 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://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users or, via email, send a message with subject or body 'help' to chimera-users-request(a)cgl.ucsf.edu You can reach the person managing the list at chimera-users-owner(a)cgl.ucsf.edu When replying, please edit your Subject line so it is more specific than "Re: Contents of Chimera-users digest..." Today's Topics: 1. Modelling of missing regions ussing Chimera (Gleb Novicov) 2. (no subject) (Merced Malabanan) 3. Re: Rapid Access file list (Eric Pettersen) ---------------------------------------------------------------------- Message: 1 Date: Sat, 4 Aug 2012 15:44:12 +0400 From: Gleb Novicov <gnovikov87(a)gmail.com> To: chimera-users(a)cgl.ucsf.edu Subject: [Chimera-users] Modelling of missing regions ussing Chimera Message-ID: <CAN=J6WkT9_GH8YYT8U=Nbt-3hhor_YvNHrndwXK6L4ix75uHvA(a)mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" Dear Chimera's users! I need to model some missing segments ( In particular case I need to build missing N and C termi ) of my protein ussing Modeller's options. Could you tell me about possible solution of that issue ? On my win7 I have installed Chimera as well as Modeller v 9.10 suite. I've defined Modeller pathways in the Chimera's Model pool options but when I've selected option Prune seection to define region of interest I didnt obtain anythinf from both of Chimera or Modeller. On other hand the option Structure -> Modeller tools also not available for me. Does it means that I've installed modeller incorrectly ? Also I've used runmod.dat script with defined variables from which I obtained the below C:\Users\own\Desktop\worktemp>runmod.bat usage: mod9.10 script [...] Doest this means that all work fine ? By the way after executing of that script I could not launch modeller by means of mod9.10.exe from modeller folder. The error from modeller was C:\Program Files\Modeller\bin>mod9.10.exe FATAL ERROR: MODINSTALL9v10 environment variable not set: incomplete MODELLER in stallation Could you explain me whats I've done wrong and how I could fix this problem? Thanks for help Gleb

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Modelling of missing regions ussing Chimera
by Gleb Novicov 08 Aug '12

08 Aug '12

Dear Chimera's users! I need to model some missing segments ( In particular case I need to build missing N and C termi ) of my protein ussing Modeller's options. Could you tell me about possible solution of that issue ? On my win7 I have installed Chimera as well as Modeller v 9.10 suite. I've defined Modeller pathways in the Chimera's Model pool options but when I've selected option Prune seection to define region of interest I didnt obtain anythinf from both of Chimera or Modeller. On other hand the option Structure -> Modeller tools also not available for me. Does it means that I've installed modeller incorrectly ? Also I've used runmod.dat script with defined variables from which I obtained the below C:\Users\own\Desktop\worktemp>runmod.bat usage: mod9.10 script [...] Doest this means that all work fine ? By the way after executing of that script I could not launch modeller by means of mod9.10.exe from modeller folder. The error from modeller was C:\Program Files\Modeller\bin>mod9.10.exe FATAL ERROR: MODINSTALL9v10 environment variable not set: incomplete MODELLER in stallation Could you explain me whats I've done wrong and how I could fix this problem? Thanks for help Gleb

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Re: [Chimera-users] Chimera-users Digest, Vol 112, Issue 2
by vamsee 07 Aug '12

07 Aug '12

Hello, I am trying to script distance measurements (distance monitor) between the Calpha of a residue and a few Hydrogens. I have pretty much everything working except that I am not able to figure out how to change the attributes (color, line style etc..) of the distances (pseudo-bonds). I know it can be changed using the GUI but I would rather script it. Any suggestions? Thank you Vamsee On Thu, Aug 2, 2012 at 1:00 PM, <chimera-users-request(a)cgl.ucsf.edu> wrote: > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > or, via email, send a message with subject or body 'help' to > chimera-users-request(a)cgl.ucsf.edu > > You can reach the person managing the list at > chimera-users-owner(a)cgl.ucsf.edu > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Chimera-users digest..." > > > Today's Topics: > > 1. combining mrc maps (Daniel Murin) > 2. Re: combining mrc maps (Elaine Meng) > 3. Re: combining mrc maps (Tom Goddard) > 4. double bonds visualization ? (Marek Maly) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 1 Aug 2012 18:58:53 -0700 > From: Daniel Murin <cmurin(a)scripps.edu> > To: "chimera-users(a)cgl.ucsf.edu" <chimera-users(a)cgl.ucsf.edu> > Subject: [Chimera-users] combining mrc maps > Message-ID: > < > 83025BE3F3B8D644AA9F8CAA21F2640801A3D700C402(a)EXCH-CCR01.lj.ad.scripps.edu> > > Content-Type: text/plain; charset="us-ascii" > > Hi, > > I was wondering if it is possible to combine two mrc volumes into a single > volume and save that as a new mrc file? I haven't really been able to find > anything and I suspect that this may not be possible with Chimera. > > Thank you for your help, > > Daniel > > > > Charles Daniel Murin > Graduate Student - Ward/Ollmann-Saphire Labs > Department of Molecular Biology > Kellogg School of Science and Technology > The Scripps Research Institute > 10550 North Torrey Pines Road, CB 227 > La Jolla, CA 92037 > > Work: 858.784.9053 > Fax: 858.784.8218 > email: cmurin(a)scripps.edu > > > > ------------------------------ > > Message: 2 > Date: Thu, 2 Aug 2012 10:06:36 -0700 > From: Elaine Meng <meng(a)cgl.ucsf.edu> > To: Daniel Murin <cmurin(a)scripps.edu> > Cc: "chimera-users(a)cgl.ucsf.edu" <chimera-users(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] combining mrc maps > Message-ID: <20D05B2F-142C-4433-B4A3-A8BAB0242919(a)cgl.ucsf.edu> > Content-Type: text/plain; charset=us-ascii > > Hi Daniel, > You can add or subtract maps to make a new map using the "vop" command: > > <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/vop.html> > > That command has various other filtering and scaling options that may also > be of interest. You can save the new map to a file using the Volume Viewer > dialog (its File menu) or the "volume" command. > > 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 1, 2012, at 6:58 PM, Daniel Murin wrote: > > > Hi, > > I was wondering if it is possible to combine two mrc volumes into a > single volume and save that as a new mrc file? I haven't really been able > to find anything and I suspect that this may not be possible with Chimera. > > Thank you for your help, > > Daniel > > > > > ------------------------------ > > Message: 3 > Date: Thu, 02 Aug 2012 10:07:18 -0700 > From: Tom Goddard <goddard(a)sonic.net> > To: Daniel Murin <cmurin(a)scripps.edu> > Cc: "chimera-users(a)cgl.ucsf.edu" <chimera-users(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] combining mrc maps > Message-ID: <501AB3C6.2050900(a)sonic.net> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Hi Daniel, > > Yes, just add the two map with the volume operation command > > vop add #1,2 > > This will extend the grid of map #1 to cover map #2 then interpolate map > #2 on that grid and add it. You may also want to scale the values of > one map so that the two maps have comparable density ranges using the > "scaleFactors" option. > > http://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/vop.html#add > > Tom > > > > Hi, > > > > I was wondering if it is possible to combine two mrc volumes into a > single volume and save that as a new mrc file? I haven't really been able > to find anything and I suspect that this may not be possible with Chimera. > > > > Thank you for your help, > > > > Daniel > > > > > > > > Charles Daniel Murin > > Graduate Student - Ward/Ollmann-Saphire Labs > > Department of Molecular Biology > > Kellogg School of Science and Technology > > The Scripps Research Institute > > 10550 North Torrey Pines Road, CB 227 > > La Jolla, CA 92037 > > > > > > ------------------------------ > > Message: 4 > Date: Thu, 02 Aug 2012 20:00:51 +0200 > From: "Marek Maly" <marek.maly(a)ujep.cz> > To: chimera-users(a)cgl.ucsf.edu > Subject: [Chimera-users] double bonds visualization ? > Message-ID: <op.wifdnpi4lc8gdf(a)pocitadlon.ujep.cz> > Content-Type: text/plain; charset=iso-8859-2; format=flowed; delsp=yes > > Hello, > > I am just curious if it is possible to visualize double bonds > as double bonds now similarly like in case of rings one > can visualize them nicely (aromatic ring/disc). > > Thanks for the info in advance, > > Best wishes, > > Marek > > > -- > Tato zpr?va byla vytvo?ena p?evratn?m po?tovn?m klientem Opery: > http://www.opera.com/mail/ > > > ------------------------------ > > _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu > http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > End of Chimera-users Digest, Vol 112, Issue 2 > ********************************************* >

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(no subject)
by Merced Malabanan 06 Aug '12

06 Aug '12

Hi, I'm trying to get used to the new Rapid Access interface of chimera. But how do you remove the list (or items on the list) on the right side of the interface? Thanks.

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SASA vs. MSA
by Nikolay Igorovich Rodionov 05 Aug '12

05 Aug '12

Hi all, I was wondering if you could help me conceptualize what is going on in this situation. I ran both solvent accessible surface area and solvent excluded (molecular) surface area calculations. When I compared the output for both of these calculations I found that, overall, atoms that contribute to the SASA are buried 1-3 angstroms deeper in the protein than those that contribute to the MSA. I don't really understand how this could be unless the deeper buried SASA atoms have a much larger van der waals radii than MSA atoms (I get that some atoms contribute to both). Thanks!

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trajectory rmsd
by George Tzotzos 03 Aug '12

03 Aug '12

I'm writing to find out if it is possible to determine the rmsd of specific residues, say 20-120 (backbone atoms only) from a trajectory against the corresponding residues of an X-ray structures. I used the Movie tool to load the trajectory having loaded prior to it the reference structure. I couldn't find a way to compute what I described above. Your help as always is much appreciated Best regards George

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Inifinite lattice minimisation
by Kyle Morris 03 Aug '12

03 Aug '12

Dear all, I am trying to do minimisations on a crystal system. I wonder if when chimera knows the unit cell will it minimise as an infinite lattice or do the copies need to be explicitly created before minimisation proceeds? Really appreciate any help/insight. Best wishes, Kyle

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combining mrc maps
by Daniel Murin 02 Aug '12

02 Aug '12

Hi, I was wondering if it is possible to combine two mrc volumes into a single volume and save that as a new mrc file? I haven't really been able to find anything and I suspect that this may not be possible with Chimera. Thank you for your help, Daniel Charles Daniel Murin Graduate Student - Ward/Ollmann-Saphire Labs Department of Molecular Biology Kellogg School of Science and Technology The Scripps Research Institute 10550 North Torrey Pines Road, CB 227 La Jolla, CA 92037 Work: 858.784.9053 Fax: 858.784.8218 email: cmurin(a)scripps.edu

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double bonds visualization ?
by Marek Maly 02 Aug '12

02 Aug '12

Hello, I am just curious if it is possible to visualize double bonds as double bonds now similarly like in case of rings one can visualize them nicely (aromatic ring/disc). Thanks for the info in advance, Best wishes, Marek -- Tato zpráva byla vytvořena převratným poštovním klientem Opery: http://www.opera.com/mail/

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Re: [Chimera-users] FW: FW: problem in visualising metal- atoms in simulated
by Mahendra B Thapa 31 Jul '12

31 Jul '12

Dear Dr. Elaine, May I send my pdb file? I could not fix the problems; I tried my best as far as I can , with possible alternatives. Thanks, Mahendra Thapa University of Cincinnati On Mon, Jul 30, 2012 at 12:58 PM, Thapa, Mahendra (thapamb) < thapamb(a)mail.uc.edu> wrote: > > > > ________________________________________ > From: Elaine Meng > Sent: Monday, July 30, 2012 10:58:32 AM (UTC-06:00) Central America > To: Thapa, Mahendra (thapamb) > Cc: chimera-users(a)cgl.ucsf.edu > Subject: Re: [Chimera-users] FW: problem in visualising metal- atoms in > simulated > > The atom names of the ions should not be lined up with the other names, > and the last field should be CA not C. So there are at least two problems > with these lines. Please see the format description in the link in my > previous message. > > Some additional problems are that the ion lines should probably be HETATM > not ATOM, and the names CA not CO. So I would fix those things too. > Best, > Elaine > > On Jul 30, 2012, at 9:46 AM, Mahendra B Thapa wrote: > > > Dear Dr. Elaine, > > > > The last few lines of the file are as follows: > > ATOM 1212 OXT GLN 76 17.333 31.515 17.211 1.00 0.00 > O > > TER > > ATOM 1213 CO CAL 77 35.029 27.971 38.126 1.00 0.00 > C > > TER > > ATOM 1214 CO CAL 78 37.868 20.307 30.270 1.00 0.00 > C > > TER > > > > I also tried with Ca instead of C in the last column , but no > improvement. > > > > Thank you for help, > > Mahendra Thapa > > University of Cincinnati > > > > > > On Mon, Jul 30, 2012 at 12:34 PM, Thapa, Mahendra (thapamb) < > thapamb(a)mail.uc.edu> wrote: > > > > > > > > ________________________________________ > > From: Elaine Meng > > Sent: Monday, July 30, 2012 10:34:51 AM (UTC-06:00) Central America > > To: Thapa, Mahendra (thapamb) > > Cc: chimera-users(a)cgl.ucsf.edu > > Subject: Re: [Chimera-users] problem in visualising metal- atoms in > simulated > > > > Hi Mahendra, > > Probably the format is slightly wrong for the lines with the calcium ion > coordinates. For example, the name CA for the calcium ion should *not* line > up with the name CA in the protein alpha-carbon lines. > > > > In the ATOM and HETATM lines of PDB files, > > < > http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/pdbintro.html#coo… > > > > > > ...the ion name CA should be in columns 13-14, whereas the alpha-carbon > name CA should be in columns 14-15. > > > > Misalignment of ion names is a common problem with the output of many > programs. > > < > http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/pdbintro.html#mis… > > > > > > Best, > > Elaine > > ---------- > > Elaine C. Meng, Ph.D. > > UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab > > Department of Pharmaceutical Chemistry > > University of California, San Francisco > > > > On Jul 30, 2012, at 9:21 AM, Mahendra B Thapa wrote: > > > > > Dear Chimera Users, > > > I converted amber-12 generated rst-file in netCDF format [ > test_equil.rst ] to the pdb format [ test_equil_rst.pdb] by using the > cpptraj command of amber 12. When I loaded it in chimera, the protein > structure looks fine but two calcium atoms that the protein binds could > not be visualised, although the pdb file-format looks good. > > > Let me help in this respect. > > > > > > > > > > _______________________________________________ > > Chimera-users mailing list > > Chimera-users(a)cgl.ucsf.edu > > http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > >

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Unable to visualize density maps
by Anindito Sen 30 Jul '12

30 Jul '12

Dear All, With the latest Chimera version in Daily Build for Mac , I am unable to visualize any density map in the "surface" and the "mesh" mode. On playing around trying to visualize the density maps I get something like the following attached figure. However I can see the maps at the "solid" mode. I am using Snow Leopard 10.6.8. Best Andy Versions Not Working: Mac OS X chimera-alpha-mac.dmg Size: 105982078 bytes MD5: ba098e1169a7fb37f9b80bbac27cae26 Jul 28, 2012 Mac OS X 64-bit chimera-alpha-mac64.dmg Size: 93344817 bytes MD5: 22700ce0b2b0272d3efe060832933ee5 Jul 28, 2012 Dr. Anindito Sen (Ph.D) >Department of Cell Biology & Anatomy >Graduate School of Medicine >University of Tokyo >Tel & fax: +81-3-5841-3339

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ff dat file
by Nikolay Igorovich Rodionov 30 Jul '12

30 Jul '12

Hi, since I am able to implement various force fields, does that mean that I have the .dat files of those ff buried somewhere in my chimera directory? I want to add my custom ff parameters to PDB2PQR so I need to locate the .dat files of force fields like Amber12 and Amber99SB. Thank you, Nikolay Rodionov

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Re: [Chimera-users] FW: problem in visualising metal- atoms in simulated
by Mahendra B Thapa 30 Jul '12

30 Jul '12

Dear Dr. Elaine, The last few lines of the file are as follows: ATOM 1212 OXT GLN 76 17.333 31.515 17.211 1.00 0.00 O TER ATOM 1213 CO CAL 77 35.029 27.971 38.126 1.00 0.00 C TER ATOM 1214 CO CAL 78 37.868 20.307 30.270 1.00 0.00 C TER I also tried with Ca instead of C in the last column , but no improvement. Thank you for help, Mahendra Thapa University of Cincinnati On Mon, Jul 30, 2012 at 12:34 PM, Thapa, Mahendra (thapamb) < thapamb(a)mail.uc.edu> wrote: > > > > ________________________________________ > From: Elaine Meng > Sent: Monday, July 30, 2012 10:34:51 AM (UTC-06:00) Central America > To: Thapa, Mahendra (thapamb) > Cc: chimera-users(a)cgl.ucsf.edu > Subject: Re: [Chimera-users] problem in visualising metal- atoms in > simulated > > Hi Mahendra, > Probably the format is slightly wrong for the lines with the calcium ion > coordinates. For example, the name CA for the calcium ion should *not* line > up with the name CA in the protein alpha-carbon lines. > > In the ATOM and HETATM lines of PDB files, > < > http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/pdbintro.html#coo… > > > > ...the ion name CA should be in columns 13-14, whereas the alpha-carbon > name CA should be in columns 14-15. > > Misalignment of ion names is a common problem with the output of many > programs. > < > http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/pdbintro.html#mis… > > > > Best, > Elaine > ---------- > Elaine C. Meng, Ph.D. > UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab > Department of Pharmaceutical Chemistry > University of California, San Francisco > > On Jul 30, 2012, at 9:21 AM, Mahendra B Thapa wrote: > > > Dear Chimera Users, > > I converted amber-12 generated rst-file in netCDF format [ > test_equil.rst ] to the pdb format [ test_equil_rst.pdb] by using the > cpptraj command of amber 12. When I loaded it in chimera, the protein > structure looks fine but two calcium atoms that the protein binds could > not be visualised, although the pdb file-format looks good. > > Let me help in this respect. > > > >

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problem in visualising metal- atoms in simulated
by Mahendra B Thapa 30 Jul '12

30 Jul '12

Dear Chimera Users, I converted amber-12 generated rst-file in *netCDF format* [ test_equil.rst ] to the pdb format [ test_equil_rst.pdb] by using the cpptraj command of amber 12. When I loaded it in chimera, the protein structure looks fine but two calcium atoms that the protein binds could not be visualised, although the pdb file-format looks good. Let me help in this respect. Thanks, Mahendra Thapa University of Cincinnati

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Coulombic Potential Dielectric
by Nikolay Igorovich Rodionov 26 Jul '12

26 Jul '12

Hi, I just have a question about the default dielectric coefficient in the Coulombic surface coloring function. Does the coefficient of 4 correspond to the dielectric of the solvent or the solute (the biomolecule)? I think the latter makes more sense but I just want to make sure. Thanks! Nikolay Rodionov

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Pot.dx to cartesian
by Nikolay Igorovich Rodionov 26 Jul '12

26 Jul '12

Hi all, I was wondering if anyone knows of a program that can take the gridpoint potential matrix from the APBS output pot.dx file and convert it into Cartesian coordinates. Something like: X Y Z Potential 545 5 54 +2.5484 Thanks! Nikolay Rodionov

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how do I open RMF files in chimera on Mac?
by Khuri, Natalia 26 Jul '12

26 Jul '12

Natalia Khuri PhD Student, Graduate Group in Biophysics Laboratory of Andrej Sali UCSF MC 2552 Byers Hall Room 503B 1700 4th Street San Francisco, CA 94158-2330, USA

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Doubt regarding cryeom map density threshold setting
by rakesh ramachandram 24 Jul '12

24 Jul '12

Hello, My name is Rakesh. I would like to know how to set the density threshold according to the molecular mass of the protein in the cryoem map. I would also like to know how to calculate the molecular mass of a particular segment after segmentation in cryoem map. Regards Rakesh Ramachandran PhD Student Molecular Biophysics Unit, Indian Institute of Science, Bangalore - 560012 India

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thioester linkage between two protein
by Hamze Rahimi 24 Jul '12

24 Jul '12

Dear Expert I want defiend a thioester linkage between the C-terminal carboxyl group of G and the sulfhydral group of cysteine in the middle of other protein. Please let me know if there is such possibility in Chimera Best wish -- Hamzeh Rahimi PhD student in Medical Biotechnology INT-KIT,Karlsruhe

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Radial color solid style map display
by Tom Goddard 23 Jul '12

23 Jul '12

Hi David, Radially coloring using solid style map display doesn't work. Solid style display of a single plane with volume viewer uses a gray-level coloring of the plane. The Surface Color tool and other coloring tools in Chimera replace the coloring of a surface and aren't able to modulate the existing (gray-level) coloring. But there are often tricky ways to get what you want. I've attached a picture of a radial color of a plane of an HIV tomogram. I did it by opening the map twice. With the first copy I display the solid style plane. With the second copy I display one plane in surface style with a low contour level. Then I placed a marker (volume tracer) at the center of a virus on that surface and used surface color to color that surface radially (scolor command). Then I made that surface transparent (command "transp 90 #1" in Chimera daily build). It didn't look good because the two planes were coincident which created artifacts, so I froze the first map (Model Panel, deactivate) and moved the second one a tiny bit in front. Also I made the background color gray -- black or white give somewhat different appearance. You could also layer a transparent radial colored layer on top in PhotoShop or Gimp I bet. Tom > Hi Tom, > I'm writing as I would like to color by radius an EM map but when it is displayed as a single plane of width=1 pixel. > Is this possible? > Thanks a lot > David > > David Veesler > Research Associate > The structural Virology lab - Johnson's lab > Department of Molecular Biology > The Scripps Research Institute > > >

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CHIMERA clarification / mis-alignment?
by Anand K S Rao 20 Jul '12

20 Jul '12

Greetings to all CHIMERA Forum members / users / bug-fixers I am PhD student working on trying to identify F-box domains in plant proteomes, primarily via sequence based approaches like HMM profile based discovery. In order to build the profile HMM, I am building my seed alignment with the use of a structural alignment of solved crystal structures of human F-box proteins. Specifically, I seek some help from you or any of your lab members regarding what might possibly be a bug in your CHIMERA, and also help with protocol / parameter choice for both Matchmaker and Match->Align work I am doing. The PDBs trimmed to just the domain regions of my interest are attached as zipped folder #1. When I use default parameters for Matchmaker followed by default parameters for Match->Align, I obtain a multiple sequence alignment that appears well conserved except at the N and C terminals (based on RMSD track in the output EPS file) - However, for 2E31-A, the LW di-peptide (in the 2nd row of the alignment) is matched with the rest of the multipel sequence alignment. Please see attachment #2 - this mismatch in the MSA, is actually a structural match as seen via CHIMERA and PyMOL. So my *question #1* is how can I be sure that other residues have been accurately aligned in 3D and then accurately aligned in the 2D MSA? If this even an artifact, is it caused more by some error in my choice of methods / parameters or is this indeed a mis-alignment that should be all alignment LW at those two positions? (which is how it looked even in PyMol after structural superposition) And my *question #2* is what are the most appropriate parameters to be used for the purposes for my Match -> Align work? Should I use iteration for Matchmaker or not, if so how many or until convergence, if yes or otherwise, what should the residue RMSD not exceed? Should I retain it as the default 5A or do down to a conservative 1A instead? Thanks for any help in this regard. Sincerely, Anand -- Anand K.S. Rao PhD candidate Plant Biology Graduate Group President Indian Graduate Student Association @ UCDavis University of California at Davis Davis, CA - 95616 USA -------------------------------------------- CTTATTGTTGAACTTOAATGGTGCTAATGATCCTCGTOTCTCCTGAACGT (translate THAT!) -- Anand K.S. Rao PhD candidate Plant Biology Graduate Group President Indian Graduate Student Association @ UCDavis University of California at Davis Davis, CA - 95616 USA -------------------------------------------- CTTATTGTTGAACTTOAATGGTGCTAATGATCCTCGTOTCTCCTGAACGT (translate THAT!) -- Anand K.S. Rao PhD candidate Plant Biology Graduate Group President Indian Graduate Student Association @ UCDavis University of California at Davis Davis, CA - 95616 USA -------------------------------------------- CTTATTGTTGAACTTOAATGGTGCTAATGATCCTCGTOTCTCCTGAACGT (translate THAT!)

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Box-beam protein sculptures
by Tom Goddard 18 Jul '12

18 Jul '12

Hi Dan, I added the "shape boxpath" command to Chimera to display box-beam protein backbones and output cut distances for making your physical models. http://collegenews.org/faculty-focus/2011/welding-art-and-science.html I've attached an example picture and command script that made that picture. More details, for example, how to get the cut distances is given in the Chimera feature/bug database: http://plato.cgl.ucsf.edu/trac/chimera/ticket/11191#comment:1 I have not tested the output cut distances so you should do some sanity checks with simple test cases before you trust those numbers. If you are curious about the code it is here http://plato.cgl.ucsf.edu/trac/chimera/browser/trunk/libs/Shape/boxpath.py The new command will be in tonight's Chimera daily builds. Here's a weird connection. These sculptural box beams may help display large molecules on cell phones! Cell phones have slow 3-d graphics and this square cross-section depiction would place minimal computational demands on the phone. Typical depictions with spheres and cylinders and smooth ribbons require a lot more computational power. Tom -------- Original Message -------- Subject: Re: Fwd: [Chimera-users] Texans: get to work! From: Daniel Gurnon To: Tom Goddard Date: 7/17/12 3:26 PM > Hi Tom, > Sorry for the delay- I was just about to email you when I discovered > your message. Missed it the first time somehow. Thanks for offering to > help. > > The key to the saw problem is doing it old-school: Julian > Voss-Andreae (the artist who came up with the idea of turning protein > backbones into miter-cut sculptures) showed me how to use a Japanese > pull-saw to make the cuts by hand. Besides being easier than setting > up a miter saw, the small kerf minimizes material loss. The distances > along the edges allow us to trace out the plane, and then you just > carefully cut along the line. > > When we did this in steel we used grinders to cut out each piece from > a box beam. It was a little more difficult than it was with wood, > because to make the welds look right we had to account for the > thickness of the material. > > And about the Euler angles- right, there would only be two in this > case. The third is what allows us to translate the 3D structure back > into a linear piece of material. As long as the material is > symmetrical, you can make the miter cuts and just flip every other piece. > > So as I mentioned in my earlier message, Julian's C++ program does > this but isn't user friendly. We want to make one that is > user-friendly so that others can try the same thing (would make a > great art/science lab!), and I want to integrate it with Chimera. I'm > attaching his program to this email so you can see what its doing. > Again, thanks a lot for the help! > Dan > > > On Thu, Jul 12, 2012 at 12:52 AM, Tom Goddardwrote: > > Hi Dan, > > The method I described could easily dump out the distances along > the 4 box edges where the cuts cross. From those numbers I could > mark a beam. But how to make an angled cut depends on what kind > of saw you are using. Using a wood radial arm type miter saw I > think you can usually adjust the blade rotation about the vertical > axis, but not about any other axis. Maybe some can be tilted > about the horizontal front back axis too. In any case your saw or > cutting machine needs to have two degrees of freedom to make the > cut any plane through a box shaped beam. There are lots of > differing conventions for Euler angles so if your saw used Euler > angles it would be necessary to know the exact convention and > reference frame. There are 3 Euler angles and this problem only > involves two angles. In summary, any quantitative description of > the cuts could be output relatively easily, the hard part is > providing a precise specification that defines those output > values. I think it looks cool and am happy to take a crack at the > Python code if I know exactly what is needed. > > Tom > > > >> A method of computing a surface model like you describe would be >> great Tom. Thanks. During the planning stages for the sculptures >> I just played with bond thickness until I had something that >> looked close to what we were making (see attached figure, c and >> d). A true boxed backbone would be better. Also, a script and >> explanation like yours would be useful for teaching, as another >> little example of useful intersections between computer science, >> math, biochemistry and art. >> >> But the other aim I have is to use Chimera to obtain the >> distances from point to point along the four edges of a real beam >> of some specified thickness (and with a specified distance from >> alpha carbon to alpha carbon). Marking and connecting these >> points would result in a series of planes for making miter-cuts. >> If the material is symmetrical, a linear beam can be transformed >> into a 3D backbone by cutting at these planes and then inverting >> every other segment (see attached figure, a and b). That's where >> the Euler angles come in. >> Dan >> >> On Wed, Jul 11, 2012 at 7:25 PM, Tom Goddard wrote: >> >> Hi Dan, >> >> If your aim is to draw the box beam protein backbone one >> way to go about it is as follows. Make the 4 paths that >> follow the box corners and traverse one end of the protein to >> the other. How to do this. Start at one end and place a >> square (the box beam cross-section) with center at the first >> backbone atom and with its plane perpendicular to the line >> between atom 1 and atom 2. Then draw lines starting from >> each corner of the square parallel to the line between atoms >> 1 and 2. To decide where these lines have to turn at atom 2 >> create a plane that passes through atom 2 and is >> perpendicular to the plane defined by atoms 1, 2, and 3 and >> bisects the angle formed by segments 1/2 and 2/3. The lines >> from 1 to 2 bend when they hit that plane and new lines head >> off parallel to the line between atoms 2 and 3. Now repeat >> the process to find where those lines bend on the bisecting >> plane through atom 3. Once you have the 4 lines with all >> their bend points you can draw a quadrilateral for each box >> face using the 4 appropriate line bend points. In this >> prescription the rotational orientation of the square placed >> at the start is arbitrary. Different rotations will give >> different appearances. The calculation would be very fast >> and the whole box path could be updated in real time as you >> rotated the end and that causes rotation of all the other box >> beam segments. >> >> The analytic geometry to do this calculation and make the >> surface model in Chimera is not too hard and I could give you >> a bit of Python code to do it and display in Chimera if you like. >> >> Tom >> >> >> >>> Dan, >>> Tom Goddard is our "Euler angle expert", so I'm forwarding >>> this along! >>> >>> --Eric >>> >>> Begin forwarded message: >>> >>>> *From: *Daniel Gurnon >>>> *Date: *July 11, 2012 2:25:36 PM PDT >>>> *To: *Eric Pettersen >>>> *Subject: **Re: [Chimera-users] Texans: get to work!* >>>> >>>>> >>>> I guess I'm baffled by the question. :-) The >>>> difference in coordinates for two atoms is a >>>> translation vector. What does the "rotation matrix for >>>> two atoms" mean exactly? >>>> >>>> --Eric >>>> >>>> >>>> I didn't explain that very well at all. Bear with me here, >>>> because I haven't had a math class in almost 20 years.... >>>> >>>> Say a protein is displayed as a backbone trace, from alpha >>>> carbon to alpha carbon. So, aC1 and aC2 make a line. I want >>>> to know how to get from aC2 to aC3 by way of Euler angles, >>>> and then how to get to aC4 relative to the line between >>>> aC2-C3, and on and on down the line. In other words, these >>>> angles would allow me to take all of the coordinates of the >>>> 3D structure and translate them into a straight line...or >>>> more importantly, to take a straight line of atoms and >>>> transform it into a 3D structure. >>>> >>>> The artist I worked with on the protein sculptures, Julian >>>> Voss Andreae, basically used this approach to turn the >>>> coordinates from a pdb file into cutting instructions for >>>> the steel. When we made the sculptures, I used chimera to >>>> render proteins similar to how they would appear as final, >>>> welded sculptures. When we decided on our "subjects", I >>>> gave Julian the coordinates and he used his program to >>>> create the instructions. He wrote a program of his own to >>>> do this, but it requires programming knowledge to use it. >>>> My goal is to make a user-friendly version for students, >>>> and I want to integrate it with chimera to take advantage >>>> of all of the built-in display options. >>> >>

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Re: [Chimera-users] Chimera Surface Calculation
by Tom Goddard 18 Jul '12

18 Jul '12

Hi Robert, Unfortunately the MSMS molecular surface calculation code has bugs and so it fails to compute surfaces for most large (>10,000 atom) PDB models. The surface calculation has essentially no chance of working with a model of 110,000 atoms such as your half-virus. That said I used the 64-bit Mac Chimera and split the model by chains and it surfaced fine -- see attached image. The Windows Chimera versions have the most surface calculation failures especially 64-bit Windows Chimera, and Mac and Linux are substantially better. So I made the image bmv.jpg with "split #0; surf; rainbow model". After the split, it is odd that many of the subunits have no atoms shown. I used Actions / Atoms / Show to show them. If you don't require a solvent excluded surface (rolling a ball over the atoms to get the surface), you can use a Gaussian surface. The second image bmv5.jpg was made without splitting the model using a 5 Angstrom density map. molmap #0 5 model #1 volume #1 step 1 color lightblue :.A color lightyellow :.B color pink :.C color red :.D-K scolor #1 zone #0 range 10 Tom > Hi Tom, > I am a post doc at Indiana University in the Biochemistry department, and I was at the chimera tutorial you gave to our department through David Morgan. I wasn't sure who to write with this question, so I thought I would start with you but if this is more appropriate for someone else, just let me know. > > Forever ago I used Viper to create a 60 subunit (or 1/2) capsid for BMV, and made several models for publications. That .pdb file that I made no longer works within Chimera, and I have literally tried everything to get it to work. Additionally, it seems Viper no longer lets you make those .pdb files anymore. I have tried changing the atomic radii probe radius, the vertex density, set the disjoint surfaces to false, and every combination of those things. Additionally, when I use the split command, it either only shows a weird surface or no surface at all, and almost completely obliterates the original structure. If you know another way to do this, I would really appreciate any advice here as I have spent hours reading through forums. I attached the .pdb to this email. Again I really appreciate your help. > > Thanks in advance, > Robert > >

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Stick and Ribbon Connection
by Ardian Soca Wibowo 17 Jul '12

17 Jul '12

Hello, I have modeled a structure where a portion is model as sticks while an adjacent portion is a ribbon. The space between the two representation is disconnected. In the overall view of the figure, this broken space is an eyesore, thus I would like to know a way/command that will connect the disconnected portion between the stick and ribbon representations. Thanks in advanced for the help. Ardian -- Ardian Soca Wibowo, Ph.D. Postdoctoral Associate Dann Research Group Department of Chemistry Indiana University Simon Hall Rm. 309 812-856-3216 awibowo(a)indiana.edu

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Trouble with display options
by vamsee 17 Jul '12

17 Jul '12

Hi, I am Vamseedhar Rayaprolu (Vamsee). I work with viruses and I am trying to generate a movie using only a script and NO GUI. I use a viral protein from the VIPERdb and hence it automatically generates a multimer (capsid) for me. The underlying question is 2-fold. The model generated from a vdb file is a pseudo-model and doesn't carry any co-ordinates for each of the subunits. Therefore the whole model is numbered #modelnumber (#1 in this case). The capsid has 60 subunits and when I mouse-over onto each of the subunits, it shows me the model number and the sub-model number but when I try to access the sub models through the command line, it selects #1 as a whole and not the sub-model. I need to be able to select each sub-model through the command line. Any ideas on this? Next, I need to be able to show each sub-model in a ribbon form. Trying to show the whole model (#1) in the ribbon form using a command doesn't work. It works when done from the GUI though. I know if I can split the above multimer into sub-models I should be able to use the ribbon command and get what I need. But the split command doesn't work on the model as there are not atomic co-ordinates (pseudo-model). Any suggestions on this? Thank you -Vamsee

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