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 |