Table 5. Torsion Angles of 16 Local Minima for the Zwitterionic Leu-EnK Optimized at the SMD M06-2X/6-31+G(d) Level of Theory in Water^a.

	Tyr1		Gly2		Gly3		Phe4			Leu5
conf.	ψ1	χ11	ϕ2	ψ2	ϕ3	ψ3	ϕ4	ψ4	χ41	ϕ5	ψ5	χ51
zw01	159	63	55	–141	–68	–13	–76	–10	–50	69	23	–40
zw02	164	64	68	–122	–78	7	–152	170	52	–58	134	180
zw03	163	61	72	–118	–80	6	–155	167	51	–59	140	–61
zw04	145	175	63	–134	–63	–19	–84	–3	–61	72	15	–41
zw05	143	178	–80	93	–66	–14	–69	–12	68	–133	–179	56
zw06	142	–175	–79	104	–69	–10	–66	–13	59	–89	38	–57
zw07	–54	–69	169	144	57	–136	–68	–22	67	–82	–43	–174
zw08	141	179	–98	19	88	–46	–115	–12	63	–162	148	–178
zw09	129	176	–125	32	89	–70	–95	2	64	–161	170	76
zw10	142	180	–99	22	87	–45	–118	–11	63	–160	144	179
zw11	173	–167	165	–175	–69	–10	–69	–6	59	–151	1	–168
zw12	131	173	–110	17	85	–71	–68	–20	66	–162	144	–179
zw13	–180	–160	84	–69	–59	–37	–99	140	173	–125	–35	–61
zw14	131	174	–107	14	83	–70	–56	–39	175	–157	150	–177
zw15	142	–180	–101	18	86	–60	–79	–40	–63	–152	165	–64
zw16	149	–166	–150	172	–70	–9	–71	–11	68	–141	13	55

^aTorsion angles (°) are defined in Figure 1. Only 16 local minima with the relative Gibbs free energy (ΔG_w) < 3 kcal mol^–1 are listed.