Table 1.

Minimum and maximum values of dihedral angles, α_k(min) and α_k(max), and their differences Δα_k (in degrees) for the open and closed samples.^a

		Open loop			Closed loop
Residue	Dihedrals	Min	Max	Δ	Min	Max	Δ
SER	φ	–168	–120	48	–159	–110	49
	ψ	–25	45	70	134	176	42
	ω	143	205	62	160	205	45
	χ1	–178	178	356	–29	–210	181
ALA	φ	25	98	73	–166	–118	48
	ψ	5	68	63	–41	15	56
	ω	144	195	51	147	193	46
VAL	φ	100	214	114	39	96	57
	ψ	–61	82	143	108	176	68
	ω	153	212	59	155	200	45
	χ1	–103	102	205	–99	–42	57
GLY	φ	–163	–58	105	–175	–92	83
	ψ	–36	87	123	–71	8	79
	ω	151	215	64	154	205	51
ASN	φ	–101	–32	69	–175	–93	82
	ψ	92	152	60	–3	62	65
	ω	158	204	46	170	219	49
	χ1	145	195	50	–101	–34	67
	χ2	33	126	93	83	245	162
ALA	φ	–89	–43	46	25	91	66
	ψ	–67	–15	52	124	178	54
	ω	152	195	43	155	202	47
GLU	φ	–137	–87	50	165	236	71
	ψ	–36	10	46	1	77	76
	ω	161	199	38	148	208	60
	χ1	–78	–28	50	–180	–29	151
	χ2	55	121	66	137	223	86
	χ3	–152	164	316	–180	180	360
SER	φ	–137	–87	50	165	235	70
	ψ	–10	29	39	144	190	46
	ω	164	186	22	–175	–150	25
	χ1	–83	–29	54	172	220	48

^aα_k(min), α_k(max), and Δα_k are defined in Eq. 10; their values were calculated from samples of 1000 loop conformations generated for the open and closed microstates by retaining a conformation every 2 ps from the corresponding 2 ns trajectories.