June 2018 - Chimera-users - RBVI Mailing Lists

来自pengweiyucas的邮件
by pengweiyucas 21 Jun '18

21 Jun '18

Dear sir: I want to know how to show the disulfide bond ? Thank you !

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extract parts of a map based on 'volume data gradient norm'
by Dieter Blaas 18 Jun '18

18 Jun '18

Hi, I want to segment a map based on differences in 'volume data gradient norm' which I can adjust as to color the part of the volume I am interested in in blue and the one I want to get rid of in red. Is there a way of doing so? I admit that I never used the segger tool and do not know whether it would be appropriate for this task. The final aim is it to write out the blue volume! Thanks for hints, bw, Dieter ------------------------------------------------------------------------ Dieter Blaas, Max F. Perutz Laboratories Medical University of Vienna, Inst. Med. Biochem., Vienna Biocenter (VBC), Dr. Bohr Gasse 9/3, A-1030 Vienna, Austria, Tel: 0043 1 4277 61630, Fax: 0043 1 4277 9616, e-mail: dieter.blaas(a)meduniwien.ac.at ------------------------------------------------------------------------

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one more suggestion in chimera
by GLY 15 Jun '18

15 Jun '18

dear Eric I sorry to trouble you. Could you just give a more function in Distances of structure analysis, please? When count the distance, we must select 2 atoms exactly. For example, use the command 'select #0:2@CA #1:3@CA' and then click create button, so that we will get the distance between the CA of residue 2 in model 0 and the CA of residue 3 in model 1. HOWEVER, if we type 'select #0:@CA #1:@CA', we can't get all the distances between all CA in model 0 and all CA in model 1! :( So, how about just adding one function, so that the Create button could count serial distance? Maybe it will just be 2 buttons, one for 'select #0:@CA' and the other for 'select #1:@CA'. I am sorry to trouble you, and many thanks. best wishes! Guo NOTE: Maybe you recommend me multiple distance! But I try a lot, such as 'measure distance #0:@CA #1:@CA multiple true'. This command just result the minimum distances between all CA in model 0 and CA in model 1, not all distances! In addition, I see the site 'http://www.cgl.ucsf.edu/pipermail/chimera-users/2014-May/009922.html', <http://www.cgl.ucsf.edu/pipermail/chimera-users/2014-May/009922.html',> too. I am sorry, it doesn't work for we don't know how small the overlap should be. (the smaller overlap, the more contacts would be detected)

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Nucleotide Mutagenesis in Chimera
by Elhajjajy, Shaimae Imane 14 Jun '18

14 Jun '18

Hello, I am trying to mutate nucleotide residues in RNA using Chimera, and I've seen previous posts about using the "swapna" command. However, Chimera is giving the error message "Unrecognized command: swapna". Is there a way for me to enable swapna for Chimera to recognize so that I may use it? Thank you, Shaimae

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Showing/Hiding/Fading
by Gustaf Olsson 14 Jun '18

14 Jun '18

Hello Chimera users and developers, I’m back again. So my movie rendering is progressing though I have of course run into more problems. I have one PDB file open, I need to create a surface around one molecule that is close to other molecules so running the surface command directly does not work as intended. I therefore have to split the PDB file and calculate a surface around a single molecule. All is well, however after this I run into some problems trying to clean up the script. I assume that I am defining the modelID incorrectly though I cannot figure out how. The following works: split #0 atoms :17.het surface probeRadius 0.5 vertexDensity 20.0 :17.het coulombic -5 red 0 white 5 blue :17.het wait combine #0.1-2 modelId 0 close true surftransparency 100 #0.1 This splits the model putting one residue (17) in a separate model, I calculate the surface without issue, color it by coulombic charges. I then have to combine the models (the single residue (17) and the rest of the residues) and close the old “residue 17” model. I then need to hide the newly created surface to display it at a later point in the movie. The script above works, however this does not seem very neat. I have experimented with different other commands, including transparency transp 100,s #0.1 Which also works well, as long as I split and combined the models. However, I have to combine the model for this to work! split #0 atoms :17.het surface probeRadius 0.5 vertexDensity 20.0 :17.het coulombic -5 red 0 white 5 blue :17.het wait combine #0.1-2 modelId 0 close true surftransparency 100 #0.1 Everything but hiding the surface works. transp 100,s #0.1 This does not work either in this case. I am assuming that I am not defining the model ID correctly for the surface and this is why I cannot hide it? I also tried using surfcat: surfcat templ :17.het surf probeRadius 0.5 vertexDensity 20.0 templ coulombic -5 red 0 white 5 blue templ wait surftransparency 100 templ or any of the following: surftransparency 100 #0 surftransparency 100 :17.het surftransparency 100 #0:17.het transp 100,s #0 Hides the created surface, what am I doing wrong in defining the surface to hide it and show it again? Thank you for any input and best regards // Gustaf

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select a specified residue
by 张征锋 13 Jun '18

13 Jun '18

Dear Sir, It is nice to use the amaizing software of UCSF Chimera. I can select a kind of residue such as all 'SER's and label them, while I am able to select a specified number of residue, such as the 200th residue 'Ser'. Could you please show me how to do with this? Thanks a lot. Best, zhengfeng ------------------ Zhengfeng Zhang School of Life Science Central China Normal University. NO.152 Luoyu Road, Wuhan,Hubei, P.R.China 430079

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Symmetry operation calculations for multimeric fibrillar assemblies
by Einav Tayeb-Fligelman 13 Jun '18

13 Jun '18

Dear Chimera support team, I am trying to deposit to the PDB an X-ray crystal structure I solved, and came across with the need to calculate its biological assembly, which is pretty tricky in my case, and so I wondered if Chimera could help me with that. I am working on fibrils made out of repeating units of peptides. The asymmetric unit in my structures usually contains only a monomer, whereas the structure of the fibril is obtained by drawing the copies of this monomer along the fibril axis (potentially there are tens of thousands of those copies), based on the unit cell parameters (the copies are packed within the unit cell). After choosing and drawing an arbitrary number of copies along the axis of fibrillation I would like to get the output of the symmetry operations resulting in this desired representation of the fibril, in order to deposit them as the biological assembly of my structure. I would appreciate if you could advice me to how to obtain those symmetry operations so to define my biomt. Thank you in advance, Einav -- Einav Tayeb-Fligelman, PhD The Landau lab Faculty of Biology Technion, Israel Institute of Technology Haifa, Israel E-mail :einavtf@campus.technion.ac.il Tel at the lab:+972-77-8871964 <+972%2077-887-1964>

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make helical filament model using command sym
by Yaowang Li 13 Jun '18

13 Jun '18

Dear all, I have built a model from cryo-em density map, now I am going to create a model of a filament (have a length of the pitch, over 1000 A) from it. I think the command 'sym' can do it, but not easy for me. I have tried many times. sym #0 group h,rise,twist,100 or sym #0 group c2*h,rise,twist,100 coord #1 or sym #0 group h,2.292,179.6,100 coord #1 the model is wrong I also try to measure the symmetry first and sym #0 group #1 it is almost right, but I need much longer, how set it? using the 'n' parameter? and how? and if I want to set rise and twist myself, how to do it? Best wishes, Yaowang

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FindHBond tool not finding H-bonds with sulfur?
by Gustavo Seabra 12 Jun '18

12 Jun '18

Hi there, I’m trying to use the findHBond tool to count Hbonds in a system. However, I noticed ti does not find any HB involving sulfur atoms in my system. I’ve put together a simple example system here to show what I mean. After opening the files, I do: 1. Select the ligand (Select > Residue > LIG) 2. Tools > Surface/Binding Analysis > FindHBonds 3. Find These Bonds: Both 4. Relax H-bond constraints: (I tried even relaxing to 1A and 30deg, with no change) 5. Select “Only find H-bonds with at least one end selected” 6. Hit Apply. Chimera does find some HBonds involving nitrogen and oxygen, but no HBond is found involving the sulfur atom on the ligand, even though there is a serine (Ser525) close enough to make a HBond to the ligand S atom. So, I wonder what I am doing wrong here? Am I skipping any steps? I have checked in a different program (PoseView) and it can find the bond with no problem. Thank you very much, -- Gustavo Seabra

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Fading structures/surfaces in/out
by Gustaf Olsson 12 Jun '18

12 Jun '18

Making a movie using a CMD script I am using something like the following to fade structures in/out transparency 95 :17.het; wait 8 transparency 90 :17.het; wait 8 transparency 85 :17.het; wait 8 transparency 80 :17.het; wait 8 transparency 75 :17.het; wait 8 transparency 70 :17.het; wait 8 transparency 65 :17.het; wait 8 transparency 60 :17.het; wait 8 transparency 55 :17.het; wait 8 transparency 50 :17.het; wait 8 transparency 45 :17.het; wait 8 transparency 40 :17.het; wait 8 transparency 35 :17.het; wait 8 transparency 30 :17.het; wait 8 transparency 25 :17.het; wait 8 transparency 20 :17.het; wait 8 transparency 15 :17.het; wait 8 transparency 10 :17.het; wait 8 transparency 5 :17.het; wait 8 transparency 0 :17.het; wait 8 Is it possible to use the “frames” function in transparency to achieve the same? Assuming that transparency is set to 100% and I want to fade in of course. transp 0,a :17.het frames 160 Best regards // Gustaf

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