Table III. Analysis of the Lowest-Energy Structures from Each of the 10 BH Runs Performed on the Designed Helical Peptide for Varying Values of α, the Hybrid Potential Mixing Parameter^a.

BH Run	1	2	3	4	5	6	7	8	9	10
α = 0
VTotal	–511.85	–510.81	–514.28	–512.98	–513.82	–513.35	–512.76	–514.86	–510.35	–513.25
O3	0	0	0	5	0	5	6	0	0	6
RMSD	6.98	4.821	6.185	6.229	6.174	5.191	5.812	5.968	7.875	5.626
α = 0.3
VTotal	–355.22	–355.41	–355.43	–355.31	–354.92	–355.19	–355.51	–355.52	–355.09	–355.49
VCS	1.510	1.850	1.605	1.275	1.609	1.640	1.617	1.537	1.510	1.586
O3	11	10	11	11	10	10	10	11	11	10
RMSD	2.657	2.829	2.751	2.330	2.779	2.889	2.892	2.709	2.634	2.842
α = 0.5
VTotal	–251.68	–252.00	–252.59	–252.52	–252.02	–252.09	–252.27	–252.62	–252.49	–252.43
VCS	2.419	1.994	1.956	1.978	1.981	2.386	1.994	1.994	2.001	2.347
O3	11	11	11	11	11	11	11	11	11	11
RMSD	2.345	2.340	2.345	2.332	2.355	2.707	2.344	2.340	2.361	2.363
α = 0.7
VTotal	–149.99	–149.93	–150.11	–149.70	–149.71	–149.93	–149.98	–149.75	–149.71	–149.78
VCS	0.476	0.124	0.078	0.578	0.388	0.094	0.063	0.025	0.027	0.035
O3	13	12	12	13	13	12	12	12	12	12
RMSD	1.199	0.487	0.525	1.081	1.221	0.404	0.471	0.446	0.452	0.405

^aV^Total is the total potential energy, V^CS is the chemical shift restraint energy, and O3 is an order parameter denoting the number of residues that are labeled as α-helical by the STRIDE secondary structure assignment software.⁶⁷ The maximum value of O3 is 13, as the first and last residues of the structure are not considered. The RMSD is calculated between the experimental structure (PDB code 1DN3(15)) and the BH-predicted structure.