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.
- 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
If a specific side-chain dihedral angle does not exist in the given residue, the above GetChiN e.g. <:oe:meth:`OEBio::OERotamer::GetChi1> methods return -100.0.
float GetChi1() const
Return the value of the side-chain \(\chi_1\) dihedral angle, N-CA-CB-xG(1).
float GetChi2() const
Return the value of the side-chain \(\chi_2\) dihedral angle, CA-CB-xG(1)-xD(1).
float GetChi3() const
Return the value of the side-chain \(\chi_3\) dihedral angle, CB-xG-xD-xE(1).
float GetChi4() const
Return the value of the side-chain \(\chi_4\) dihedral angle, xG-xD-xE-xZ.
float GetProbability() const
Return the probability assigned to this rotamer by the rotamer library used to set the rotamer parameters (see OERotamerLibrary).