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dear chimera-users, i am just starting to use chimera, so this will be a really simple question to you (although i didn't find anything about this in the manual...): is there a simple command to change residue numbers in a pdb file (i built up a homology model and want to elevate all residue numbers in the model the same amount)? thanks in advance sebastian -- Sebastian Kruggel Eppendorfer Weg 17d D 20259 Hamburg fon: +49 (0)40 4192 9579 mobil: +49 (0)151 1789 2232 e-mail: bustik@gmx.net
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Dear Sebastian, Currently there is no way to change residue numbers in Chimera. You would need to text-edit the PDB file (usually done with a script or program). I attached a little fortran program, renum2.f, that removes chain IDs and renumbers the residues sequentially starting with whatever number you tell it. However, you may not be able to use it depending on your computing environment. If you are on some unix-type computer with the "f77" compiler, you would just compile it with something like: f77 renum2.f -o renum Then execute it with renum It would ask for the names of the input and output PDB files and what residue number to start with. However, if you can't use fortran programs or you don't want sequential numbering, you may need to use a text-editor or write your own script. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. meng@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 P.S. you can view the contents of renum2.f at http://www.cgl.ucsf.edu/pipermail/chimera-users/attachments/ 20080521/59173ecc/renum2.obj On Jul 3, 2008, at 3:05 PM, bustik@gmx.net wrote:
dear chimera-users, i am just starting to use chimera, so this will be a really simple question to you (although i didn't find anything about this in the manual...): is there a simple command to change residue numbers in a pdb file (i built up a homology model and want to elevate all residue numbers in the model the same amount)? thanks in advance sebastian
-- Sebastian Kruggel Eppendorfer Weg 17d D 20259 Hamburg fon: +49 (0)40 4192 9579 mobil: +49 (0)151 1789 2232 e-mail: bustik@gmx.net
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Dear Elaine, thanks for the useful fortran program, to do the renumbering out of chimera I also found another useful link: http://www.bioc.uzh.ch/antibody/Macros/Renumbering.html Best regards Sebastian -- Sebastian Kruggel Eppendorfer Weg 17d D 20259 Hamburg fon: +49 (0)40 4192 9579 mobil: +49 (0)151 1789 2232 e-mail: bustik@gmx.net
participants (2)
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bustik@gmx.net
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Elaine Meng