. Author manuscript; available in PMC: 2011 Jun 2.

Published in final edited form as: J Am Chem Soc. 2010 Jun 2;132(21):7312–7320. doi: 10.1021/ja906700x

Table 1. Performance of RN (odds ratio) metric in rotamer library design for αAA residues.

	VDW=90% ε = 20	VDW=90% ε = 10	VDW=95% ε = 20	VDW=95% ε = 10	VDW=100% ε = 20	VDW=100% ε = 10
	False Negatives
α-Helix	3	6	5	7	5	8
β-Sheet	2	3	4	4	5	5
	False Positives
α-Helix	0	0	0	0	0	0
β-Sheet	5	5	1	1	1	1

VDW is the vdw radii-scaling factor, ε is the distance-dependent dielectric constant. False positives and false negatives are listed when compared to knowledge-based αAA rotamer library of 48 rotameric states. ‘Good’ (positive) and ‘bad’ (negative) rotamers have odds ratio RN_obs of >0.1 and <0.01 respectively.