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 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.

  • OEGetRotamers function that returns an OERotamer iterator over each rotamer for a given amino-acid in a specific rotamer library.

  • OERotamerLibrary namespace

  • OEGetTorsion function

Note

If a specific side-chain dihedral angle does not exist in the given residue, the above GetChiN e.g. OERotamer.GetChi1 methods return -100.0.

GetChi1

GetChi1() -> float

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

GetChi2

GetChi2() -> float

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

GetChi3

GetChi3() -> float

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

GetChi4

GetChi4() -> float

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

GetProbability

GetProbability() -> float

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

GetResidueIndex

GetResidueIndex() -> int

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