Table 2.

Comparison of the average number of three-membered water-rings in the absence and presence of the α-strand structure.

System	Non-α-strand structure						α-strand structure
System	TWN	Thr72	Gly73	Val74	Thr75	Total (N)	Thr72	Gly73	Val74	Thr75	Total (N)
System 2 (2N0A, WT, Neutral pH, 498 K)	15 Å	15.20	14.75	14.52		44.47	13.26	13.16	13.78		40.20
System 2 (2N0A, WT, Neutral pH, 498 K)	20 Å	44.23	43.67	43.24		131.14	40.49	40.65	42.16		123.30
System 4 (2N0A, WT, Low pH, 498 K)	15 Å	12.93	12.53	13.02		38.48	13.18	13.75	13.96		40.89
System 4 (2N0A, WT, Low pH, 498 K)	20 Å	40.66	40.47	41.38		122.51	41.00	42.41	43.48		126.89
System 5 (2N0A, A30P, Neutral pH, 300 K)	15 Å	8.34	8.62	7.75	7.05	31.76	7.18	7.53	6.69	6.16	27.56
System 5 (2N0A, A30P, Neutral pH, 300 K)	20 Å	25.28	25.49	23.89	22.96	97.62	23.51	24.06	22.23	21.82	91.62
System 12 (2N0A, ACE-N-terminal, Neutral pH, 498 K)	15 Å	4.72	5.02	5.12		14.86	3.66	3.41	3.31		10.38
System 12 (2N0A, ACE-N-terminal, Neutral pH, 498 K)	20 Å	13.66	13.82	13.80		41.28	11.67	12.23	12.17		36.07
System 13 (2KKW, WT, Neutral pH, 300 K)	15 Å	4.75	3.75	4.25		12.75	3.31	2.92	3.30		9.53
System 13 (2KKW, WT, Neutral pH, 300 K)	20 Å	10.67	11.25	11.25		33.17	10.50	10.33	10.75		31.58
System 14 (2KKW, WT, Low pH, 300 K)	15 Å	4.51	4.24	3.97		12.72	4.92	4.38	4.01		13.31
System 14 (2KKW, WT, Low pH, 300 K)	20 Å	12.89	12.55	12.41		37.85	13.78	13.67	13.54		40.99