Table 2.

Properties of the 50 most populated causally grouped mesostates sorted according to statistical weight P_i

Rank∗	Pi [%]	ΔGi [kcal/mol]	ΔEi [kcal/mol]	−TΔSi [kcal/mol]	Mi1 [ns]	α-Helix [%]	β-Sheet [%]
1	3.5	−1.0	−12.4	11.4	1	25	44
49	2.7	−0.9	−4.8	3.9	11	24	41
127	2.5	−0.8	−2.5	1.7	90	64	4
147	2.1	−0.7	3.0	−3.7	95	57	5
133	1.8	−0.6	3.7	−4.3	92	51	9
128	1.8	−0.6	3.9	−4.5	90	53	8
35	1.6	−0.5	−8.8	8.3	9	26	44
186	1.6	−0.5	0.9	−1.4	101	64	3
183	1.6	−0.5	2.9	−3.4	98	53	10
16	1.6	−0.5	−4.8	4.3	4	29	38
119	1.6	−0.5	−7.9	7.4	87	55	13
182	1.5	−0.5	1.6	−2.1	98	67	3
134	1.4	−0.4	4.3	−4.7	92	52	8
153	1.3	−0.4	−0.2	−0.2	96	63	4
125	1.3	−0.4	1.6	−2.0	89	53	10
164	1.2	−0.3	−6.2	5.9	96	42	29
139	1.1	−0.3	6.6	−6.9	94	38	16
123	1.1	−0.3	1.9	−2.2	89	53	10
24	1.0	−0.2	2.2	−2.4	6	35	27
179	1.0	−0.2	0.5	−0.7	97	43	21
174	1.0	−0.2	6.1	−6.3	97	40	15
171	1.0	−0.2	7.3	−7.5	96	39	19
152	1.0	−0.2	6.7	−6.9	96	43	13
138	1.0	−0.2	6.0	−6.2	94	32	24
105	1.0	−0.2	3.3	−3.5	83	47	14
48	0.9	−0.1	−5.9	5.8	11	22	44
4	0.9	−0.1	−10.4	10.3	2	25	37
200	0.9	−0.2	−1.4	1.2	314	0	74
198	0.9	−0.1	−2.7	2.6	201	2	60
172	0.9	−0.1	7.7	−7.8	97	31	22
132	0.9	−0.1	1.2	−1.3	92	31	31
129	0.9	−0.1	2.0	−2.1	90	46	15
121	0.9	−0.1	0.0	−0.1	88	32	32
116	0.9	−0.1	2.9	−3.0	87	51	9
10	0.9	−0.1	−5.9	5.8	3	28	39
91	0.8	−0.1	4.8	−4.9	73	12	45
87	0.8	−0.0	1.8	−1.8	68	31	30
75	0.8	−0.1	8.4	−8.5	38	34	20
21	0.8	−0.1	1.9	−2.0	5	28	31
184	0.8	−0.0	0.6	−0.6	99	41	23
161	0.8	−0.1	−1.0	0.9	96	27	37
76	0.7	−0.0	4.7	−4.7	43	32	21
47	0.7	0.0	−0.5	0.5	11	25	38
29	0.7	0.0	−0.6	0.6	7	32	28
162	0.7	0.1	−6.5	6.6	96	43	26
151	0.7	0.0	3.7	−3.7	96	39	20
137	0.7	0.0	0.6	−0.6	93	26	34
124	0.7	0.1	−1.6	1.7	89	59	7
118	0.7	0.1	0.4	−0.3	87	47	16
113	0.7	0.0	7.9	−7.9	87	39	13

Average effective energy (sum of force field and SAS solvation energy) relative to the whole simulation ΔE_i = 〈E_i〉 – 〈E〉, where the 〈E_i〉 and 〈E〉 values are calculated over the snapshots in the causally grouped mesostate i and the whole trajectory, respectively. Note that, in any force field, the absolute value of the effective energy is arbitrary and only ΔE values relative to a reference state are meaningful. The free energy differences are calculated by the relation $\Delta G_{\text{i}}=-k_{\text{B}}T{\sum }_{\text{j}}{P}_{\text{j}}\ln \left(P_{\text{i}}/P_{\text{j}}\right)$. Consequently, the entropy contribution to the free energy difference, TΔS_i, is calculated using the relation −TΔS_i = ΔG_i – ΔE_i.

^∗The rank reflects the folding time M_i1 calculated by the equilibrium evolutions of the Markov chain. Structures in mesostates with rank in boldface are shown in Figs. 3 and 4.