OERotamer

struct OERotamer

This class represents an OERotamer, an abstraction of a frequently observed conformation of an amino-acid side-chain. Statistical surveys of side-chain conformations for well-curated sets of protein structures reveal that almost all can be assigned to a limited number of clusters. The mean, or more usefully the mode, of each cluster’s dihedral angles can be used to represent the cluster as a whole. Collections of these dihedral angles, along with the observed probability of the associated cluster is known as a rotamer library.

See also

  • OESetRotamer function that returns an OERotamer iterator over each rotamer for a given amino-acid in a specific rotamer library
  • OEGetRotamers function that takes an OERotamer as an argument and modifies the 3-dimensional structure of a particular amino-acid side-chain so that the dihedral angles are that of the rotamer.
  • OERotamerLibrary namespace
  • OEGetTorsion function

Note

If a specific side-chain dihedral angle does not exist in the given residue, the above GetChiX <:oe:func:`OEBio::OERotamer::GetChi1> methods return -100.0.

GetChi1

float GetChi1() const

Return the value of the side-chain \(\chi_1\) dihedral angle, N-CA-CB-xG(1).

GetChi2

float GetChi2() const

Return the value of the side-chain \(\chi_2\) dihedral angle, CA-CB-xG(1)-xD(1).

GetChi3

float GetChi3() const

Return the value of the side-chain \(\chi_3\) dihedral angle, CB-xG-xD-xE(1).

GetChi4

float GetChi4() const

Return the value of the side-chain \(\chi_4\) dihedral angle, xG-xD-xE-xZ.

GetProbability

float GetProbability() const

Return the probability assigned to this rotamer by the rotamer library used to set the rotamer parameters (see OERotamerLibrary).

GetResidueIndex

unsigned int GetResidueIndex() const

Return the OEResidueIndex value indicating the type of amino-acid residue used to set the rotamer parameters.