Table 1 Comparison of rotamer libraries for side-chain prediction
Amino acid | Dihedral angle | P10 | P02 | D10 | D02 |
|---|---|---|---|---|---|
CYS | χ 1 | 55.76 | 56.40 | 50.16 | 50.09 |
SER | χ 1 | 67.34 | 67.13 | 61.94 | 61.84 |
THR | χ 1 | 88.46 | 87.81 | 86.13 | 85.85 |
VAL | χ 1 | 90.79 | 90.58 | 86.94 | 86.99 |
ASN | χ 1 χ 1+2 | 79.21 56.18 | 78.33 53.34 | 69.53 49.34 | 69.31 47.15 |
ASP | χ 1 χ 1+2 | 78.27 60.80 | 79.33 60.36 | 72.47 57.16 | 73.12 56.18 |
HIS | χ 1 χ 1+2 | 79.12 45.01 | 77.93 43.29 | 63.33 33.33 | 62.06 32.86 |
ILE | χ 1 χ 1+2 | 91.56 77.71 | 91.18 77.20 | 86.91 68.18 | 87.05 68.02 |
LEU | χ 1 χ 1+2 | 84.21 74.22 | 83.70 73.19 | 74.89 68.59 | 74.20 67.94 |
PHE | χ 1 χ 1+2 | 88.26 53.17 | 86.90 52.28 | 72.95 42.00 | 73.03 42.23 |
PRO | χ 1 χ 1+2 | 83.11 79.01 | 82.20 78.19 | 80.96 76.70 | 80.92 76.74 |
TRP | χ 1 χ 1+2 | 69.42 55.60 | 68.06 50.40 | 53.49 35.61 | 53.01 34.98 |
TYR | χ 1 χ 1+2 | 87.29 51.30 | 86.38 51.59 | 72.64 42.67 | 72.68 43.18 |
GLN | χ 1 χ 1+2 χ 1+2+3 | 72.37 50.25 25.71 | 70.67 48.91 23.08 | 63.62 34.05 17.20 | 62.47 38.72 16.03 |
GLU | χ 1 χ 1+2 χ 1+2+3 | 67.46 47.86 26.17 | 66.39 46.65 25.03 | 62.36 41.97 21.21 | 61.71 41.14 20.48 |
MET | χ 1 χ 1+2 χ 1+2+3 | 71.54 56.50 39.95 | 72.40 56.66 39.51 | 60.03 36.31 20.12 | 60.85 34.55 19.91 |
ARG | χ 1 χ 1+2 χ 1+2+3 χ 1+2+3+4 | 71.52 56.83 29.92 17.60 | 71.35 56.60 29.62 16.82 | 63.60 47.18 21.33 9.82 | 61.41 47.47 21.27 9.14 |
LYS | χ 1 χ 1+2 χ 1+2+3 χ 1+2+3+4 | 72.02 58.54 44.83 28.42 | 72.11 58.79 44.80 27.85 | 66.43 50.82 36.86 23.33 | 66.28 50.73 36.89 23.48 |
Overall | χ 1 χ 1+2 χ 1+2+3 χ 1+2+3+4 | 80.45 61.50 32.81 23.25 | 80.05 60.74 31.82 22.55 | 73.80 53.72 24.62 16.94 | 73.43 53.60 24.03 16.61 |