| 1 | X | 57.6 | Low | 73.6 | Confident | 125 Ų | 125 | 133.7 Ų | 133.7 | 100% | 1.289 | 77% | 0.766 | S | S | * | * | | | | 0 | 110 | 0 | 0 | 0 | 0 | 0 | 0 | 107.3 | R3 | G1-R3 PolarHBondContact O-N 3.5Å; G1-R3 VanDerWaalsContact C-N 3.25Å |
| 2 | D | 62.3 | Low | 75.2 | Confident | 153 Ų | 153 | 131.8 Ų | 131.8 | 82% | 0.818 | 74% | 0.742 | S | S | * | * | | | trans | -61.6 | 92.9 | 167.1 | 164.5 | 1.4 | 0 | 0 | 0 | 107.2 | G4 | D2-G4 WeakPolarHBondContact OD1-CA 3.31Å; D2-G4 PolarHBondContact OD1-N 2.9Å; D2-G4 VanDerWaalsContact OD1-CA 3.29Å |
| 3 | R | 66.3 | Low | 76.8 | Confident | 240 Ų | 240 | 125.6 Ų | 125.6 | 91% | 0.906 | 73% | 0.726 | S | S | * | * | | | trans | -97.5 | 64.7 | 157.6 | -67.4 | -173.6 | -175.7 | 164.1 | 1.6 | 106 | X1 S5 | G1-R3 PolarHBondContact O-N 3.5Å; G1-R3 VanDerWaalsContact C-N 3.25Å; R3-S5 PolarHBondContact O-N 3.08Å |
| 4 | G | 64.1 | Low | 78.2 | Confident | 49 Ų | 49 | 135.1 Ų | 135.1 | 51% | 0.505 | 74% | 0.744 | S | S | . | * | | | trans | -45.7 | 116.3 | 168.8 | 0 | 0 | 0 | 0 | 0 | 107.5 | D2 T6 | D2-G4 WeakPolarHBondContact OD1-CA 3.31Å; D2-G4 PolarHBondContact OD1-N 2.9Å; D2-G4 VanDerWaalsContact OD1-CA 3.29Å; G4-T6 PolarHBondContact O-N 3.31Å |
| 5 | S | 65.3 | Low | 79.5 | Confident | 90 Ų | 90 | 131.9 Ų | 131.9 | 63% | 0.629 | 75% | 0.754 | S | S | * | * | | | trans | -44 | 107.1 | -171.9 | 49.2 | 0 | 0 | 0 | 0 | 111.4 | R3 L7 | R3-S5 PolarHBondContact O-N 3.08Å; S5-L7 PolarHBondContact O-N 3.31Å; S5-L7 VanDerWaalsContact O-N 3.15Å |
| 6 | T | 67.9 | Low | 80.7 | Confident | 118 Ų | 118 | 128.6 Ų | 128.6 | 72% | 0.724 | 74% | 0.737 | S | S | * | * | | | trans | -66.2 | -3.5 | 162.1 | 52.5 | 0 | 0 | 0 | 0 | 111.8 | G4 G8 R9 | G4-T6 PolarHBondContact O-N 3.31Å; T6-G8 PolarHBondContact O-N 3.39Å; T6-R9 PolarHBondContact O-N 3.36Å |
| 7 | L | 75.8 | Confident | 81.6 | Confident | 156 Ų | 156 | 131.1 Ų | 131.1 | 82% | 0.817 | 74% | 0.741 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -62.7 | 99.1 | 175.2 | -55.1 | 174.9 | 0 | 0 | 0 | 109 | S5 | S5-L7 PolarHBondContact O-N 3.31Å; S5-L7 VanDerWaalsContact O-N 3.15Å |
| 8 | G | 80.9 | Confident | 82.4 | Confident | 73 Ų | 73 | 129.6 Ų | 129.6 | 75% | 0.753 | 73% | 0.73 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 117.4 | -7.6 | 174 | 0 | 0 | 0 | 0 | 0 | 115.2 | T6 L10 | T6-G8 PolarHBondContact O-N 3.39Å; G8-L10 PolarHBondContact O-N 3.18Å |
| 9 | R | 87.1 | Confident | 83.1 | Confident | 172 Ų | 172 | 127.2 Ų | 127.2 | 65% | 0.649 | 72% | 0.718 | S | S | * | * | | | trans | -84 | 110.3 | 175 | -167.1 | 162 | 170.7 | -174.1 | -4.3 | 110.6 | T6 Y11 | T6-R9 PolarHBondContact O-N 3.36Å; R9-Y11 VanDerWaalsContact CD-CZ 3.49Å; R9-Y11 PolarHBondContact NH1-OH 3.15Å; R9-Y11 PolarHBondContact NE-OH 2.97Å; R9-Y11 VanDerWaalsContact CZ-CE1 3.43Å; R9-Y11 HydrophobicContact CG-CE2 3.7Å; R9-Y11 HydrophobicContact CG-CE1 4.33Å; R9-Y11 HydrophobicContact CG-CD2 4.19Å; R9-Y11 WeakPolarHBondContact CD-OH 3.32Å; R9-Y11 VanDerWaalsContact CD-OH 3.32Å; R9-Y11 HydrophobicContact CB-CE2 4.18Å |
| 10 | L | 90.6 | Very high | 83.7 | Confident | 133 Ų | 133 | 126.4 Ų | 126.4 | 70% | 0.696 | 72% | 0.716 | S | S | * | * | | | trans | -91.4 | 126.7 | 169.9 | -57.6 | 176.8 | 0 | 0 | 0 | 108.6 | G8 F12 | G8-L10 PolarHBondContact O-N 3.18Å; L10-F12 HydrophobicContact CD1-CZ 4.19Å; L10-F12 HydrophobicContact CB-CZ 3.84Å; L10-F12 HydrophobicContact CB-CE2 3.7Å; L10-F12 HydrophobicContact CD1-CE2 4.48Å |
| 11 | Y | 91.9 | Very high | 84.1 | Confident | 162 Ų | 162 | 130.4 Ų | 130.4 | 64% | 0.635 | 72% | 0.72 | S | S | * | * | | | trans | -106.1 | 126.3 | 174.7 | -66.2 | -92 | 0 | 0 | 0 | 109.1 | R9 | R9-Y11 VanDerWaalsContact CD-CZ 3.49Å; R9-Y11 PolarHBondContact NH1-OH 3.15Å; R9-Y11 PolarHBondContact NE-OH 2.97Å; R9-Y11 VanDerWaalsContact CZ-CE1 3.43Å; R9-Y11 HydrophobicContact CG-CE2 3.7Å; R9-Y11 HydrophobicContact CG-CE1 4.33Å; R9-Y11 HydrophobicContact CG-CD2 4.19Å; R9-Y11 WeakPolarHBondContact CD-OH 3.32Å; R9-Y11 VanDerWaalsContact CD-OH 3.32Å; R9-Y11 HydrophobicContact CB-CE2 4.18Å |
| 12 | F | 92.5 | Very high | 85.8 | Confident | 110 Ų | 110 | 133.9 Ų | 133.9 | 48% | 0.482 | 72% | 0.72 | S | S | . | * | | | trans | -115.1 | 119.6 | 173.1 | -58.1 | -71.5 | 0 | 0 | 0 | 108.6 | L10 T16 L18 | L10-F12 HydrophobicContact CD1-CZ 4.19Å; L10-F12 HydrophobicContact CB-CZ 3.84Å; L10-F12 HydrophobicContact CB-CE2 3.7Å; L10-F12 HydrophobicContact CD1-CE2 4.48Å; F12-T16 HydrophobicContact CB-CG2 4.05Å; F12-T16 HydrophobicContact CD1-CG2 3.83Å; F12-T16 HydrophobicContact CG-CG2 4.35Å; F12-L18 HydrophobicContact CE1-CD1 4.19Å; F12-L18 HydrophobicContact CE2-CD2 3.93Å; F12-L18 HydrophobicContact CZ-CD1 4.06Å; F12-L18 HydrophobicContact CZ-CD2 3.89Å; F12-L18 HydrophobicContact CZ-CG 4.46Å |
| 13 | G | 96 | Very high | 86.9 | Confident | 52 Ų | 52 | 132.9 Ų | 132.9 | 54% | 0.536 | 72% | 0.715 | S | S | . | * | | | trans | -75.4 | 174.5 | -177.6 | 0 | 0 | 0 | 0 | 0 | 112.6 | G15 T16 | G13-G15 PolarHBondContact O-N 3.3Å; G13-T16 PolarHBondContact N-OG1 2.72Å; G13-T16 PolarHBondContact O-OG1 2.9Å; G13-T16 VanDerWaalsContact O-N 3.08Å; G13-T16 PolarHBondContact O-N 2.97Å; G13-T16 WeakPolarHBondContact O-CB 3.29Å; G13-T16 VanDerWaalsContact O-CB 3.31Å |
| 14 | R | 97.1 | Very high | 88 | Confident | 259 Ų | 259 | 127.3 Ų | 127.3 | 98% | 0.977 | 71% | 0.705 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -57.8 | 132.8 | 178.8 | -57.4 | 178.3 | 90.5 | 175.6 | 6 | 110 | T16 | R14-T16 VanDerWaalsContact C-N 3.31Å; R14-T16 PolarHBondContact O-N 3.04Å |
| 15 | G | 97.6 | Very high | 89.3 | Confident | 87 Ų | 87 | 131.6 Ų | 131.6 | 90% | 0.897 | 72% | 0.716 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 80.7 | 2.1 | -178.8 | 0 | 0 | 0 | 0 | 0 | 115.4 | G13 | G13-G15 PolarHBondContact O-N 3.3Š|
| 16 | T | 97.5 | Very high | 90.7 | Very high | 78 Ų | 78 | 134.1 Ų | 134.1 | 48% | 0.479 | 72% | 0.721 | S | S | . | * | | | trans | -78.1 | 129.9 | 175.7 | -51.6 | 0 | 0 | 0 | 0 | 110.7 | F12 G13 R14 | F12-T16 HydrophobicContact CB-CG2 4.05Å; F12-T16 HydrophobicContact CD1-CG2 3.83Å; F12-T16 HydrophobicContact CG-CG2 4.35Å; G13-T16 PolarHBondContact N-OG1 2.72Å; G13-T16 PolarHBondContact O-OG1 2.9Å; G13-T16 VanDerWaalsContact O-N 3.08Å; G13-T16 PolarHBondContact O-N 2.97Å; G13-T16 WeakPolarHBondContact O-CB 3.29Å; G13-T16 VanDerWaalsContact O-CB 3.31Å; R14-T16 VanDerWaalsContact C-N 3.31Å; R14-T16 PolarHBondContact O-N 3.04Å |
| 17 | Q | 96.9 | Very high | 92.2 | Very high | 171 Ų | 171 | 135.1 Ų | 135.1 | 80% | 0.799 | 72% | 0.721 | S | S | * | * | | | trans | -108.4 | 118.9 | 170.6 | -175.9 | 174.1 | -14.9 | 0 | 0 | 109.3 | | |
| 18 | L | 95.1 | Very high | 93.3 | Very high | 105 Ų | 105 | 133.7 Ų | 133.7 | 55% | 0.55 | 72% | 0.715 | S | S | . | * | | | trans | -95.1 | 125.8 | 173.5 | 179.8 | 66.9 | 0 | 0 | 0 | 109.2 | F12 V20 | F12-L18 HydrophobicContact CE1-CD1 4.19Å; F12-L18 HydrophobicContact CE2-CD2 3.93Å; F12-L18 HydrophobicContact CZ-CD1 4.06Å; F12-L18 HydrophobicContact CZ-CD2 3.89Å; F12-L18 HydrophobicContact CZ-CG 4.46Å; L18-V20 HydrophobicContact CD2-CG2 4.07Å; L18-V20 HydrophobicContact CG-CG2 4.04Å |
| 19 | T | 96.9 | Very high | 94.2 | Very high | 83 Ų | 83 | 138 Ų | 138 | 51% | 0.509 | 71% | 0.712 | S | S | . | * | | | trans | -112.6 | 121.2 | 170.2 | -57.6 | 0 | 0 | 0 | 0 | 108.2 | W21 | T19-W21 HydrophobicContact CG2-CZ2 4.03Š|
| 20 | V | 94.1 | Very high | 94.7 | Very high | 112 Ų | 112 | 135.4 Ų | 135.4 | 68% | 0.679 | 72% | 0.717 | S | S | * | * | | | trans | -107.5 | 128.2 | 175.3 | -178.3 | 0 | 0 | 0 | 0 | 108.2 | L18 | L18-V20 HydrophobicContact CD2-CG2 4.07Å; L18-V20 HydrophobicContact CG-CG2 4.04Å |
| 21 | W | 92.8 | Very high | 95 | Very high | 210 Ų | 210 | 135.6 Ų | 135.6 | 80% | 0.795 | 72% | 0.719 | S | S | * | * | | | trans | -98.6 | 137.4 | 166.4 | -56.5 | 94.2 | 0 | 0 | 0 | 107.6 | T19 | T19-W21 HydrophobicContact CG2-CZ2 4.03Š|
| 22 | P | 92.3 | Very high | 95.3 | Very high | 198 Ų | 198 | 133.2 Ų | 133.2 | 100% | 1.286 | 73% | 0.726 | S | S | * | * | | | trans | -52.5 | 0 | 173.1 | -25.3 | 34.7 | 0 | 0 | 0 | 113.2 | | |