OERotamer

struct OERotamer

This class represents an OERotamer, an abstraction of a frequently observed conformation of an amino-acid sidechain. Statistical surveys of sidechain 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.

The following function returns an OERotamer iterator over each rotamer for a given amino-acid in a specific rotamer library:

OEGetRotamers    

The following function takes an OERotamer as an argument and modifies the 3-dimensional structure of a particular amino-acid sidechain so that the dihedral angles are that of the rotamer:

OESetRotamer    

GetChi1

float GetChi1() const

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

GetChi2

float GetChi2() const

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

GetChi3

float GetChi3() const

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

GetChi4

float GetChi4() const

Return the value of the sidechain \(\chi_4\) 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.