Table 1. Torsion Angles of 11 Local Minima for the Neutral Leu-EnK Optimized at the M06-2X/6-31+G(d) Level of Theory in the Gas Phase^a.

	Tyr1		Gly2		Gly3		Phe4			Leu5
conf.	ψ1	χ11	ϕ2	ψ2	ϕ3	ψ3	ϕ4	ψ4	χ41	ϕ5	ψ5	χ51
n01	–3	64	115	–18	84	–73	–74	–15	66	–161	–42	177
n02	–2	66	110	–4	77	–90	–84	–13	61	–154	65	–175
n03	–1	66	113	–15	81	–76	–66	–33	–59	–143	–36	–64
n04	–3	65	115	–16	82	–74	–68	–23	–56	–158	–40	177
n05	–1	64	113	–15	82	–71	–97	–2	–58	–172	8	43
n06	–2	64	112	–13	82	–76	–106	10	61	–151	–20	63
n07	–2	64	112	–13	84	–71	–107	5	70	–166	6	46
n08	–2	64	114	–14	83	–70	–109	14	–57	–166	–20	61
n09	–2	65	114	–15	81	–76	–59	–37	176	–151	–31	–179
n10	–2	64	115	–17	84	–73	–76	–13	67	–160	–45	178
n11	2	67	114	–24	81	–75	–82	101	178	56	34	–49

^aTorsion angles (°) are defined in Figure 1. Only 11 local minima with the relative Gibbs free energy (ΔG) < 3 kcal mol^–1 are listed.