^aHydrogen bonds statistics

^bPercent occupancy of f,y basins

Avg./conf.

% SR

% MR

% LR

α

β

PPII

H1

mc-mc

5.0

6.9

32.3 (32.3, 0.0)

60.8 (0.0, 60.8)

5.9

60.1

32.3

p-p

8.7

4.20

33.8

49.0

sc-sc

0.9

0.0

13.8

50.6

mc-sc

2.8

0.9

42.3

28.4

A1

mc-mc

3.4

9.4

35.1 (29.7, 5.4)

55.4 (3.1, 52.4)

10.1

42.3

39.2

A2

mc-mc

3.5

13.96

15.47 (15.34, 0.13)

70.56 (7.84, 62.72)

14.5

39.7

38.3