This page links together several sites with information about the backbone-dependent
rotamer library developed by us over a number of years:
Certain rotameric states are higher in energy than others because
of steric interactions with neighboring atoms. Electrostatic
interactions including hydrogen bonds also affect side-chain energies.
These interactions can be "backbone-independent", that is, not depending
on the conformation of the local backbone of the residue or "backbone-dependent",
that is, depending on the local backbone conformation as determined by
the backbone dihedrals phi and psi.
The backbone-dependent rotamer library provides average dihedral angles,
standard deviations in dihedral angles, and and probabilities of protein
side-chain conformations as a function of the backbone dihedrals phi and psi.
The May 2002 version of the library is now available. It was built from data contained in
850 chains from the PDB of resolution 1.7 Angstroms or better. We also use the quality criteria
described by Lovell et al. to eliminate side-chains from the data set with
questionable coordinates.
The library and associated data are freely available from the
Download Page. Details about the format of the library are available
here.
This rotamer library is used in several different side-chain conformation prediction
programs, including our SCWRL program. It can
also be used to evaluate the likelihood that predicted or
experimentally observed conformations of side-chains are correct.
Sidechain
Conformational Analysis Webpage
This page presents in detail a description of local steric interactions
that influence sidechain rotamer and chi angle choice and includes
graphical representations of the backbone-independent and backbone-dependent
rotamer libraries annotated to show where local steric interactions affect rotamer and chi angle
populations.
