Table 2.

Table 2.1. Optimized s value for rotamer libraries of size ranging from 0.2Å to 5.0Å, plus the all torsion rotamer library. The s values for that gives the best RMSD value is listed.
Library	Number of Rotamers	Unmodified Potential (RMSD,Å)	Best s value	Best RMSD (Å)
0.2Å	14755	0.536	1.3	0.468
0.6Å	3195	0.710	1.1	0.564
1.0Å	1014	0.857	1.2	0.665
1.4Å	378	0.958	1.1	0.753
1.8Å	214	1.064	0.9	0.885
2.2Å	136	1.343	0.8	1.175
3.0Å	84	1.624	0.7	1.487
5.0Å	44	1.890	0.7	1.860
All Torsion	382	0.937	0.9	0.800

Table 2.2. Effect of s values on χ1/χ1+2 accuracy. Rotamer libraries of diversity ranging from 0.2Å to 5.0Å, plus the all torsion rotamer library are used. The best χ1+2 accuracy is used to determine the most effective scaling factor c. A χ angle is considered correct if within 40° of the corresponding χ angle in the crystal sidechain conformation.
Library	Number of Rotamers	χ1/χ1+2 accuracy from unmodified scoring function	Best scaling factor s	χ1/χ1+2 accuracy using best s value
0.2Å	14755	95.0% / 91.8%	1.3	96.3% / 93.4%
0.6Å	3195	92.6% / 87.7%	1.1	95.6% / 92.1%
1.0Å	1014	90.0% / 83.4%	1.2	95.3% / 90.4%
1.4Å	378	87.8% / 80.0%	1.2	94.7% / 88.9%
1.8Å	214	84.3% / 75.6%	1.2	91.5% / 83.8%
2.2Å	136	71.9% / 61.0%	0.8	79.1% / 68.0%
3.0Å	84	63.4% / 54.1%	0.7	68.4% / 58.9%
5.0Å	44	53.2% / 44.9%	0.7	54.9% / 45.8%
All Torsion	382	89.6% / 81.3%	1.1	93.3% / 86.8%