Rotamer Toggle

From PyMOLWiki
Revision as of 23:59, 11 May 2005 by Tmwsiy (talk | contribs)
Jump to: navigation, search


Backbone-Dependent Rotamer library (Dunbrack, Cohen see ref) is imported into pymol giving access to this information. There are a number of different ways to use the data, I've only implemented a few as well as added extra functions that seemed useful.

  • colorRotamers - color rotamers by closest matching rotamer angles from database; i.e. color by how common each rotamer of selection, blue - red (least to most common).
  • Rotamer Menu - an added menu into, which displays the most common rotamers for the given(clicked) residue; you can also set the residue any of the common rotamers as well
  • set_rotamer - routine called by above menu, but can be called manually to set a specific residues side-chain angles
  • set_phipsi - set all phi,psi angles of given selection to given angles (useful for creating secondary structures)

To setup a rotamer menu inside the residue menu:

  • copy to C:/Program Files/DeLano Scientific/PyMol/modules/pymol/
  • copy to C:/Program Files/DeLano Scientific/PyMol/modules/pymol/ (WARNING : overwrites default - use at your own risk)
  • copy bbdep02.May.sortlib to C:/Program Files/DeLano Scientific/PyMol/modules/pymol/bbdep02.May.sortlib (or newer version of sorted bbdep)

This is only one possible way to do this, I am sure there are many others.


colorRotamers selection
set_rotamer selection, chi1_angle [,chi2_angle] [,chi3_angle] [,chi4_angle]
set_phipsi selection phi_angle, psi_angle

Scripts ( ;


hide lines,all
hide ribbon



Dunbrack and Cohen. Protein Science 1997

Dunbrack Lab Page (Contains backbone-dependent library)