TABLE 4.

Correlation coefficients (Eq. 1) between the angles and characterizing the orientation of pairs of lateral residues (Fig. 1 d) for the periodic schizophyllan fragment (system B) at 273 K, 350 K, and 450 K

		273 K			350 K			450 K
		Mean	σ	Max	Mean	σ	Max	Mean	σ	Max
Class 1	′	0.07	0.08	0.34	0.12	0.07	0.30	0.07	0.05	0.21
	′	0.12	0.13	0.57	0.10	0.08	0.25	0.09	0.07	0.30
	′	0.08	0.06	0.21	0.15	0.10	0.34	0.05	0.04	0.16
	′	0.07	0.06	0.24	0.10	0.10	0.36	0.04	0.05	0.25
Class 2	′	0.10	0.10	0.35	0.13	0.12	0.39	0.07	0.05	0.26
	′	0.10	0.13	0.58	0.11	0.11	0.49	0.06	0.06	0.26
	′	0.09	0.08	0.30	0.12	0.12	0.51	0.06	0.05	0.13
	′	0.15	0.11	0.39	0.15	0.12	0.43	0.08	0.04	0.16
Class 3	′	0.07	0.06	0.29	0.11	0.09	0.40	0.06	0.05	0.19
	′	0.08	0.09	0.27	0.11	0.14	0.52	0.07	0.07	0.36
	′	0.10	0.11	0.56	0.13	0.09	0.29	0.06	0.03	0.14
	′	0.11	0.12	0.55	0.10	0.08	0.28	0.06	0.05	0.21

The coefficients are reported for the four possible combinations of angle pairs (′; ′; ′; ′). Averaging is done separately over closest neighbors (class 1; distance ∼1.30 nm), medium-range neighbors (class 2; distance ∼1.8–1.85 nm), and longer-distance pairs (class 3; distance ≥ 2.4 nm). The results are based on the entire 5-ns trajectories. The absolute values of the correlation coefficients are averaged over all residue pairs belonging to a given class (mean) and reported together with the corresponding standard deviations (σ) and maximum values (max).