A protein-dependent side-chain rotamer library

BMC Bioinformatics

Table 2 Comparison of rotamer libraries for rotamer ranking

Average rank of correct rotamer
Dihedral angle	Rank of P10	Rank of D10
χ ₁	1.6301	1.738
χ ₁₊₂	2.6663	2.9517
Average probability of finding correct rotamers at top 1 position
Dihedral angle	Probability of P10	Probability of D10
χ ₁	0.8018	0.6470
χ ₁₊₂	0.6111	0.4127
Average probability of finding correct rotamer at top 2 positions
Dihedral angle	Probability of P10	Probability of D10
χ ₁	0.8984	0.8899
χ ₁₊₂	0.7248	0.7053
Average probability of finding correct rotamer at top 3 positions
Dihedral angle	Probability of P10	Probability of D10
χ ₁	0.9313	0.9265
χ ₁₊₂	0.7655	0.7479

The top part of the table shows the comparison of the average rank of the first correct rotamers between our protein-dependent rotamer library with Dunbrack’s 2010 library as input (P10) and Dunbrack’s backbone-dependent library proposed in 2010 (D10). The other part of the table shows the comparison of the average probability of finding correct rotamers in the top 1, 2 and 3 rotamers of P10 and D10, respectively.

ISSN: 1471-2105