Hi,
For more info on the Amber mask selection syntax see sections 29.2.2
or 20.1.1 in the Amber 16 manual.
On Wed, Feb 1, 2017 at 8:05 AM, Andreas Tosstorff
<andreas.tosstorff.cup.uni-muenchen.de> wrote:
>
> :LYS.CA
This will select CA atoms in residues named LYS.
> My question is how to select one specifc LYS (e.g. LYS102) in case there
> are several in the protein.
>
> I tried :102.CA and :LYS102.CA but it did not work.
The second mask is invalid. The first should work. You need to provide
more details (error messages etc) for us to help you further. Note
that Amber residue numbers are not necessarily the numbers used in a
PDB. Amber residue numbers always start from 1 and are sequential, so
if you have a 220 residue protein the residues are numbered 1 to 220.
-Dan
>
>
> Any suggestions?
>
> --
> M.Sc. Andreas Tosstorff
> Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
> Department Pharmazie
> LMU München
> Butenandtstr. 5-13 ( Haus B)
> 81377 München
> Germany
> Tel.: +49 89 2180 77059
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Feb 01 2017 - 07:00:04 PST
