ROTAS: a rotamer-dependent, atomic statistical potential for assessment and prediction of protein structures

BMC Bioinformatics

Table 1 All 167 residue-specific heavy atom types and associated side-chain dihedral angles for defining their rotameric states

Amino acids	Dihedrals	Associated atoms	Number of rotameric states
GLY	-	C, O, N, C^α	1
ALA	-	C, O, N, C^α, C^β	1
CYS	χ₁	C, O, N, C^α, C^β, S^γ	3
SER	χ₁	C, O, N, C^α, C^β, O^γ	3
THR	χ₁	C, O, N, C^α, C^β, O^γ1, O^γ2	3
PRO	χ₁	C, O, N, C^α, C^β, C^γ, C^δ	3
VAL	χ₁	C, O, N, C^α, C^β, C^γ1, C^γ2	3
ILE	χ₁, X₂	C, O, N, C^α, C^β, C^γ1, C^γ2, C^δ1	9
LEU	χ₁, X₂	C, O, N, C^α, C^β, C^γ, C^δ1, C^δ2	9
ASP	χ₁, X₂	C, O, N, C^α, C^β, C^γ, O^δ1, O^δ2	6
ASN	χ₁, X₂	C, O, N, C^α, C^β, C^γ, O^δ1, N^δ2	6
GLU	χ₁, X₂	C, O, N, C^α, C^β, C^γ	9
GLU	χ₂, X₃	C^δ, O^ϵ1, O^ϵ2	6
GLN	χ₁, X₂	C, O, N, C^α, C^β	9
GLN	χ₂, X₃	C^γ, C^δ, O^ϵ1, N^ϵ2	6
MET	χ₁, X₂	C, O, N, C^α, C^β	9
MET	χ₂, X₃	C^γ, S^δ, C^ϵ	9
ARG	χ₁, X₂	C, O, N, C^α, C^β	9
	χ₂, X₃	C^γ	9
	χ₃, X₄	C^δ, N^ϵ, C^ξ	9
	χ₄	H^η1, H^η2	3
LYS	χ₁, X₂	C, O, N, C^α, C^β	9
	χ₂, X₃	C^γ	9
	χ₃, X₄	C^δ, C^ϵ, N^ξ	9
HIS	χ₁, X₂	C, O, N, C^α, C^β, C^γ, N^δ1, C^δ2	6
HIS	χ₂	C^ϵ1, N^ϵ2	2
PHE	χ₁	C, O, N, C^α, C^β	3
	χ₁, X₂	C^γ, C^δ1, C^δ2	6
	X₂	C^ϵ1, C^ϵ2, C^ξ	2
TRP	χ₁, X₂	C, O, N, C^α, C^β, C^γ, C^δ1, C^δ2	6
TRP	χ₂	N^ϵ1, C^ϵ2, C^ϵ3, C^ξ2, C^ξ3, C^η2	2
TYR	χ₁	C, O, N, C^α, C^β	3
	χ₁, X₂	C^γ, C^δ1, C^δ2	6
	χ₂	C^ϵ1, C^ϵ2, C^ξ, O^η	2

ISSN: 1471-2105