Hi Paul,
speaking about rotamers and also about Chi torsion angles: would it
possible in one of the next Coot versions, maybe, to display the
actual torsion angles close to those bonds about which the rotations
take place? I find it always difficult to look back and forth from
either the rotamers popup window or the top row of the graphics
display where the rotamer or Chi torsion angle(s) are currently
displayed, and the actual side chain that I'm modifying.
Best regards,
Dirk.
Am 04.07.2008 um 12:46 schrieb Paul Emsley:
john kryst wrote:
Hi all !!
Is there any command equivalent of changing the rotamer to a given
value. I would like to generate different rotamers of Leu chi1 -60,
+60, +180 of two Leu residues nearby and write out the all
combinations as a pdb file. If i can get the command line then i
can script it to make all possibilities.
Hi John,
There wasn't - but I liked the idea, so there is now. Implemented in
revision 1214.
Attached is a script of how you might exercise the functions.
Paul.
(let ((imol (handle-read-draw-molecule-with-recentre "xxx.pdb" 0)))
(let ((chain-id-1 "A")
(resno-1 74)
(chain-id-2 "A")
(resno-2 51))
(let ((n-rots-1 (n-rotamers imol chain-id-1 resno-1 ""))
(n-rots-2 (n-rotamers imol chain-id-2 resno-2 "")))
(if (> n-rots-1 1)
(if (> n-rots-2 1)
(map (lambda (rot-no-1)
(set-residue-to-rotamer-number imol chain-id-1 resno-1 "" rot-
no-1)
(map (lambda (rot-no-2)
(set-residue-to-rotamer-number imol chain-id-2 resno-2 "" rot-
no-2)
(let ((file-name (string-append "rots-" (number->string rot-
no-1)
"-" (number->string
rot-no-2)
".pdb")))
(write-pdb-file imol file-name)))
(range n-rots-2)))
(range n-rots-1)))))))
*******************************************************
Dirk Kostrewa
Gene Center, A 5.07
Ludwig-Maximilians-University
Feodor-Lynen-Str. 25
81377 Munich
Germany
Phone: +49-89-2180-76845
Fax: +49-89-2180-76999
E-mail: [EMAIL PROTECTED]
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