Table 4. Characteristic Structures Obtained by Free-Energy Landscape Partition of REMD Simulation 1 at T = 300.38 K^a.

		interchain interaction energy (kcal/mol)			secondary structure (%)
cluster	population of cluster (%)	electrostatic	van der Waals	pore radius (Å)	β	helix	turn	coil
S1	11.86	–309.15	–142.93	N/A	24.60	6.35	19.84	49.21
S2	8.93	–276.09	–129.70	N/A	23.02	0.00	24.60	52.38
S3	8.74	–299.18	–143.11	1.82 (0.25)	20.64	6.35	22.22	50.79
S4	8.01	–202.60	–104.30	N/A	22.22	8.73	28.57	40.48
S5	7.53	–217.78	–143.59	N/A	24.61	0.00	22.22	53.17
S6	6.84	–240.83	–168.83	1.93 (0.43)	34.92	3.18	33.33	28.57
S7	6.50	–209.34	–110.78	N/A	24.60	2.38	27.78	45.24
S8	6.41	–351.66	–141.56	N/A	26.19	4.76	25.40	43.65
S9	6.40	–324.57	–136.95	N/A	31.75	7.94	26.98	33.33
S10	5.67	–201.56	–85.13	N/A	20.64	2.38	17.46	59.52
S11	5.46	–203.38	–131.23	2.05 (0.45)	34.13	0.00	26.98	38.89
S12	5.37	–406.86	–162.50	1.81 (0.25)	17.46	4.76	19.84	57.94
S13	5.22	–171.73	–128.02	2.16 (0.56)	32.54	7.94	14.29	45.24
S14	3.83	–388.68	–148.07	1.82 (0.23)	29.37	2.38	26.98	41.27
S15	3.21	–92.53	–124.36	N/A	27.78	6.34	14.29	51.59

^aN/A in pore radius represents no determined pore. Errors (within parentheses) are standard deviations.