[Chimera-users] comparing protein structures

[Elaine Meng]

Hi John,
If you mean the structures are superimposed (as far as you know) but  
outside the view, use "Actions... Focus" in the menu or the command  
"focus" to bring them into view. Matchmaker keeps the "reference"  
structure in place, so if you have positioned one of the structures  
the way you want beforehand, specify that one as the reference in  
Matchmaker.

If you mean that the structures are in view, but not superimposed the  
way that you want, you try varying the Matchmaker alignment parameters.
<http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/matchmaker/ 
matchmaker.html>

...more examples of using Matchmaker are in this tutorial:
<http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/ 
alignments.html>

Here are some other related tools that might be useful:

(A) MD Movie (trajectory viewer) can calculate and display an all- 
frame-by-all-frame RMSD map, where low->high values are shown with  
grayscale color coding.  See "RMSD Analysis" in the following:
<http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/movie/ 
framemovie.html>

(B) Ensemble Match can calculate all-by-all RMSDs and superpositions  
for two ensembles each opened as a multi-model PDB file.  This is  
what you get when you open an NMR structure from the PDB, for  
example.  It can compare an ensemble to itself, or to a single  
protein (it doesn't have to be two different ensembles).  You  
wouldn't want to use this on a very large ensemble, that is with more  
than about 20 members.  For large ensembles, the MD Movie approach  
above would be better.
<http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/ 
ensemblematch/ensemblematch.html>

Both those tools are under Tools... MD/Ensemble Analysis in the menu.

I hope this helps,
Elaine
-----
Elaine C. Meng, Ph.D.
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco


On Oct 1, 2009, at 8:08 AM, Beale, John wrote:
> Hello,
>
> I am trying to compare a protein structure generated through  
> molecular dynamics to a reference structure that is the starting  
> pdb file. I was using MATCHMAKER. I get the rms value and the  
> residue matches, but when I do this I don’t get the overlaid  
> reference and MD structure in the viewing window. Can someone tell  
> me what I need to do to get the overlaid structures?
>
>  Thanks!
>
>  John