Some mol2 files contain amino acid residue names (preceded by the res
number) at character 60 or 61, like this:
1 N 17.0470 14.0990 3.6250 N.3 1 THR
0.0677
2 CA 16.9670 12.7840 4.3380 C.3 1 THR
0.8095
3 C 15.6850 12.7550 5.1330 C.2 1 THR
0.4469
4 O 15.2680 13.8250 5.5940 O.2 1 THR
-0.2562
5 CB 18.1700 12.7030 5.3370 C.3 1 THR
0.8346
6 OG1 19.3340 12.8290 4.4630 O.2 1 THR
-0.1477
7 CG2 18.1500 11.5460 6.3040 C.3 1 THR
0.2847
So I thought perhaps there would be a way to recognize the structure
with residue names as protein.
Frieda
On Sep 10, 2008, at 9:37 AM, Robert Hanson wrote:
no. not that I know of. Only PDB and CIF support for that. Is there
some sort of MOL2 designation that would suggest otherwise?
On Wed, Sep 10, 2008 at 8:22 AM, Reichsman Frieda
<[EMAIL PROTECTED]> wrote:
Hi Bob et al.,
If a mol2 file is correctly formated, should Jmol be able to recognize
"protein" (as in 'select protein') and residue names?
Thanks,
Frieda
//////////////////////////////////////
Frieda Reichsman, PhD
Molecules in Motion
Interactive Molecular Structures
http://www.moleculesinmotion.com
413-253-2405
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If nature does not answer first what we want,
it is better to take what answer we get.
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