HF

DFT

DFT-Solvation

Structure

Optimized Dihedral Angle

Relative Energy (KJ/mol)

Structure

Optimized Dihedral Angle

Relative Energy (KJ/mol)

Structure

Optimized Dihedral Angle

Relative Energy (KJ/mol)

β²-cys

−47.47

0.00

β²-cys

−51.89

0.00

β²-cys

−55.80

0.00

−136.11

0.44

−131.22

5.46

−128.16

0.91

80.37

5.68

52.85

27.25

55.79

11.04

161.87

24.81

−161.15

29.00

−62.53

12.50

−155.83

28.46

161.20

29.55

−158.40

15.09

β³-cys

−65.23

0.00

β³-cys

−63.88

0.00

β³-cys

−64.34

0.00

57.29

6.05

54.64

5.74

66.64

7.54

52.85

13.36

135.30

6.63

50.50

7.57

171.15

23.03

72.70

23.27

72.43

13.29

62.21

23.93

176.85

16.08

168.54

16.30

−177.76

16.55