I am using Jmol 10.3 .1 or 10.2 by a number preceeding the atom label, e.g. ATOM 1 N ALA 1 0.039 -0.028 0.000 1.00 0.00 ATOM 2 CA ALA 1 1.499 -0.043 0.000 1.00 0.00 ATOM 3 C ALA 1 2.055 1.361 0.000 1.00 0.00 ATOM 4 O ALA 1 1.301 2.383 0.012 1.00 0.00 ATOM 5 CB ALA 1 1.956 -0.866 -1.217 1.00 0.00 ATOM 6 OXT ALA 1 3.314 1.524 -0.012 1.00 0.00 ATOM 7 1H ALA 1 -0.315 -0.995 0.000 1.00 0.00 ATOM 8 2H ALA 1 -0.300 0.461 0.841 1.00 0.00 ATOM 9 3H ALA 1 -0.300 0.461 -0.841 1.00 0.00 ATOM 10 HA ALA 1 1.847 -0.534 0.928 1.00 0.00 ATOM 11 1HB ALA 1 3.058 -0.939 -1.274 1.00 0.00 ATOM 12 2HB ALA 1 1.571 -1.903 -1.181 1.00 0.00 ATOM 13 3HB ALA 1 1.610 -0.425 -2.172 1.00 0.00 TER When I click on one of these hydrogens, the identifier is returned correctly, e.g [ALA]1.1H #7 The "atom expressions" documentation does not specify a valid way to address these hydrogens. If I try to specify this hydrogen in a "select" command, e.g. select 1.1H or select *.1H I get an error message, "unrecognized _expression_ token: 1.1 : select 1.1H" in the first case, " end of _expression_ expected : select *.1H" in the second case Funnily, select *.?H does find the three hydrogens on the nitrogen atom How can I select a particular one of these hydrogens? I cannot use the atom number, since I need my script to work on different structures. Thank you for your help Annemarie Honegger |
------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642
_______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
