Table 3.

Essential dynamics

	RF			P3M
Eigenvector	Eigenvalue [%]	Cumulated eigenvalues [%]	Cumulated TΔS [kcal/mole]	Eigenvalue [%]	Cumulated eigenvalues [%]	Cumulated TΔS [kcal/mole]
1	15.29	15.29	4.57	13.09	13.09	4.52
2	15.18	30.47	9.14	12.98	26.07	9.03
3	10.49	40.96	13.59	12.01	38.08	13.53
4	10.47	51.42	18.05	11.80	49.88	18.01
5	7.97	59.39	22.42	8.29	58.17	22.40
6	7.93	67.32	26.80	8.15	66.32	26.77
7	1.22	68.55	30.61	1.64	67.96	30.67
8	1.21	69.76	34.41	1.63	69.59	34.57
9	1.09	70.85	38.20	1.28	70.87	38.39
165	0.08	90.02	519.16	0.08	90.14	517.93
903	0.00	100.00	1521.26	0.00	100.00	1590.10

Essential dynamics analysis of the two MD simulations (backbone atoms). Eigenvectors are listed in order of decreasing eigenvalues. Eigenvalues are expressed relative to the total mean-square atomic positional fluctuation (trace of the eigenvalue matrix). RF and P3M: values calculated for the RF or P3M simulations (interval 500–2000 psec).