| 1 | M | 48.6 | Very low | 68.9 | Low | 236 Ų | 236 | 113.5 Ų | 113.5 | 100% | 1.163 | 62% | 0.617 | S | S | * | * | | | | 0 | 119 | 0 | -65 | 166.3 | 92.2 | 0 | 0 | 106.7 | P3 | M1-P3 VanDerWaalsContact O-CD 3.22Å; M1-P3 WeakPolarHBondContact O-CD 3.22Å |
| 2 | T | 59.4 | Low | 70.3 | Confident | 108 Ų | 108 | 112.4 Ų | 112.4 | 66% | 0.663 | 61% | 0.61 | S | S | * | * | | | trans | -74.9 | 111.1 | 177.1 | 40.9 | 0 | 0 | 0 | 0 | 108.9 | G4 | T2-G4 PolarHBondContact O-N 3.45Š|
| 3 | P | 57.7 | Low | 71.7 | Confident | 131 Ų | 131 | 111.9 Ų | 111.9 | 85% | 0.851 | 61% | 0.606 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -73.9 | 3.5 | -171.9 | 29.6 | -33.5 | 0 | 0 | 0 | 114 | M1 | M1-P3 VanDerWaalsContact O-CD 3.22Å; M1-P3 WeakPolarHBondContact O-CD 3.22Å |
| 4 | G | 60 | Low | 72.8 | Confident | 23 Ų | 23 | 110.3 Ų | 110.3 | 24% | 0.237 | 60% | 0.596 | C | S | . | * | T | Hydrogen-bonded Turn | trans | -91.6 | -20.3 | -174.7 | 0 | 0 | 0 | 0 | 0 | 115.8 | T2 Q6 F10 | T2-G4 PolarHBondContact O-N 3.45Å; G4-Q6 VanDerWaalsContact C-N 3.35Å; G4-Q6 PolarHBondContact O-N 3.08Å; G4-F10 VanDerWaalsContact O-CB 3.28Å; G4-F10 WeakPolarHBondContact O-CB 3.07Å; G4-F10 WeakPolarHBondContact O-CD1 3.44Å; G4-F10 VanDerWaalsContact O-CG 3.27Å; G4-F10 WeakPolarHBondContact O-CG 3.28Å |
| 5 | T | 59.9 | Low | 73.6 | Confident | 86 Ų | 86 | 109.9 Ų | 109.9 | 53% | 0.528 | 59% | 0.592 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -82.4 | -8 | -172 | 46.8 | 0 | 0 | 0 | 0 | 114.8 | | |
| 6 | Q | 65 | Low | 74.3 | Confident | 185 Ų | 185 | 108.2 Ų | 108.2 | 86% | 0.864 | 59% | 0.587 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -90.1 | -13.5 | 176.2 | -71 | -169.3 | -12 | 0 | 0 | 113.6 | G4 P8 | G4-Q6 VanDerWaalsContact C-N 3.35Å; G4-Q6 PolarHBondContact O-N 3.08Å; Q6-P8 WeakPolarHBondContact O-CD 3.28Å |
| 7 | S | 78.4 | Confident | 75 | Confident | 49 Ų | 49 | 106.6 Ų | 106.6 | 34% | 0.343 | 58% | 0.581 | S | S | . | * | | | trans | -84.3 | 117.5 | -179.8 | -179.1 | 0 | 0 | 0 | 0 | 109.8 | F9 F10 L11 | S7-F9 PolarHBondContact O-N 3.49Å; S7-F9 PolarHBondContact OG-N 2.98Å; S7-F10 WeakPolarHBondContact O-CB 3.27Å; S7-F10 PolarHBondContact O-N 2.96Å; S7-L11 PolarHBondContact O-N 3.15Å |
| 8 | P | 76.9 | Confident | 75.6 | Confident | 82 Ų | 82 | 106.5 Ų | 106.5 | 53% | 0.532 | 58% | 0.58 | S | S | . | * | H | α-helix | trans | -59.8 | -29.7 | 175.8 | 24.8 | -33.2 | 0 | 0 | 0 | 111.3 | Q6 F10 L11 L12 | Q6-P8 WeakPolarHBondContact O-CD 3.28Å; P8-F10 PolarHBondContact O-N 3.11Å; P8-L11 PolarHBondContact O-N 3.2Å; P8-L12 WeakPolarHBondContact O-CB 3.48Å; P8-L12 VanDerWaalsContact O-CG 3.26Å; P8-L12 WeakPolarHBondContact O-CG 3.34Å; P8-L12 PolarHBondContact O-N 3Å |
| 9 | F | 82.9 | Confident | 75.9 | Confident | 161 Ų | 161 | 105.2 Ų | 105.2 | 71% | 0.706 | 58% | 0.576 | S | S | * | * | H | α-helix | trans | -65.5 | -36.2 | 174.5 | -67.9 | -81.5 | 0 | 0 | 0 | 113.1 | S7 L12 L13 | S7-F9 PolarHBondContact O-N 3.49Å; S7-F9 PolarHBondContact OG-N 2.98Å; F9-L12 PolarHBondContact O-N 3.06Å; F9-L13 VanDerWaalsContact O-CB 3.28Å; F9-L13 WeakPolarHBondContact O-CB 3.38Å; F9-L13 PolarHBondContact O-N 3.33Å |
| 10 | F | 83.6 | Confident | 76.1 | Confident | 90 Ų | 90 | 105.5 Ų | 105.5 | 40% | 0.395 | 58% | 0.58 | S | S | . | * | H | α-helix | trans | -68.7 | -40.5 | 178.8 | -173.8 | -101.2 | 0 | 0 | 0 | 111.2 | G4 S7 P8 L13 L14 | G4-F10 VanDerWaalsContact O-CB 3.28Å; G4-F10 WeakPolarHBondContact O-CB 3.07Å; G4-F10 WeakPolarHBondContact O-CD1 3.44Å; G4-F10 VanDerWaalsContact O-CG 3.27Å; G4-F10 WeakPolarHBondContact O-CG 3.28Å; S7-F10 WeakPolarHBondContact O-CB 3.27Å; S7-F10 PolarHBondContact O-N 2.96Å; P8-F10 PolarHBondContact O-N 3.11Å; F10-L13 PolarHBondContact O-N 2.87Å; F10-L14 HydrophobicContact CD1-CD1 3.76Å; F10-L14 HydrophobicContact CD2-CD1 4.19Å; F10-L14 HydrophobicContact CE1-CD1 3.43Å; F10-L14 VanDerWaalsContact CE1-CD1 3.43Å; F10-L14 HydrophobicContact CE1-CD2 4.35Å; F10-L14 HydrophobicContact CE2-CD1 3.9Å; F10-L14 HydrophobicContact CG-CD1 4.13Å; F10-L14 HydrophobicContact CZ-CD1 3.51Å; F10-L14 WeakPolarHBondContact O-CD1 3.26Å; F10-L14 PolarHBondContact O-N 3.29Å |
| 11 | L | 85.4 | Confident | 76.1 | Confident | 97 Ų | 97 | 106.1 Ų | 106.1 | 51% | 0.508 | 59% | 0.587 | S | S | . | * | H | α-helix | trans | -66.1 | -41.4 | 175 | -63 | 176.7 | 0 | 0 | 0 | 112 | S7 P8 L14 L15 | S7-L11 PolarHBondContact O-N 3.15Å; P8-L11 PolarHBondContact O-N 3.2Å; L11-L14 PolarHBondContact O-N 3.44Å; L11-L15 VanDerWaalsContact O-CB 3.28Å; L11-L15 WeakPolarHBondContact O-CB 3.37Å; L11-L15 PolarHBondContact O-N 3.42Å |
| 12 | L | 85.8 | Confident | 77.2 | Confident | 101 Ų | 101 | 98.8 Ų | 98.8 | 53% | 0.529 | 56% | 0.556 | S | S | . | * | H | α-helix | trans | -63 | -43.6 | 174.5 | -72.7 | 169.5 | 0 | 0 | 0 | 111.4 | P8 F9 L15 T16 | P8-L12 WeakPolarHBondContact O-CB 3.48Å; P8-L12 VanDerWaalsContact O-CG 3.26Å; P8-L12 WeakPolarHBondContact O-CG 3.34Å; P8-L12 PolarHBondContact O-N 3Å; F9-L12 PolarHBondContact O-N 3.06Å; L12-L15 PolarHBondContact O-N 3.5Å; L12-T16 WeakPolarHBondContact O-CB 3.26Å; L12-T16 PolarHBondContact O-N 3.49Å; L12-T16 PolarHBondContact O-OG1 3.19Å |
| 13 | L | 88.1 | Confident | 77.3 | Confident | 106 Ų | 106 | 96.5 Ų | 96.5 | 56% | 0.555 | 55% | 0.554 | S | S | * | * | H | α-helix | trans | -61.9 | -46.4 | 176.6 | -177.1 | 65.3 | 0 | 0 | 0 | 111.3 | F9 F10 L15 T16 V17 | F9-L13 VanDerWaalsContact O-CB 3.28Å; F9-L13 WeakPolarHBondContact O-CB 3.38Å; F9-L13 PolarHBondContact O-N 3.33Å; F10-L13 PolarHBondContact O-N 2.87Å; L13-L15 VanDerWaalsContact C-N 3.33Å; L13-L15 PolarHBondContact O-N 2.8Å; L13-T16 PolarHBondContact O-N 2.9Å; L13-V17 HydrophobicContact CD1-CG2 4.39Å; L13-V17 WeakPolarHBondContact O-CB 3.28Å; L13-V17 VanDerWaalsContact O-CG2 3.26Å; L13-V17 WeakPolarHBondContact O-CG2 3.45Å; L13-V17 PolarHBondContact O-N 2.96Å |
| 14 | L | 87.7 | Confident | 77.4 | Confident | 89 Ų | 89 | 96.3 Ų | 96.3 | 47% | 0.466 | 56% | 0.555 | S | S | . | * | H | α-helix | trans | -59.8 | -44.6 | 174.4 | -99.4 | 79 | 0 | 0 | 0 | 111.3 | F10 L11 V17 L18 | F10-L14 HydrophobicContact CD1-CD1 3.76Å; F10-L14 HydrophobicContact CD2-CD1 4.19Å; F10-L14 HydrophobicContact CE1-CD1 3.43Å; F10-L14 VanDerWaalsContact CE1-CD1 3.43Å; F10-L14 HydrophobicContact CE1-CD2 4.35Å; F10-L14 HydrophobicContact CE2-CD1 3.9Å; F10-L14 HydrophobicContact CG-CD1 4.13Å; F10-L14 HydrophobicContact CZ-CD1 3.51Å; F10-L14 WeakPolarHBondContact O-CD1 3.26Å; F10-L14 PolarHBondContact O-N 3.29Å; L11-L14 PolarHBondContact O-N 3.44Å; L14-V17 PolarHBondContact O-N 2.91Å; L14-L18 WeakPolarHBondContact O-CB 3.22Å; L14-L18 PolarHBondContact O-N 3.27Å |
| 15 | L | 84.2 | Confident | 77.4 | Confident | 104 Ų | 104 | 98 Ų | 98 | 55% | 0.545 | 57% | 0.572 | S | S | . | * | H | α-helix | trans | -64.2 | -42.6 | 179.9 | -177 | 63 | 0 | 0 | 0 | 111.3 | L11 L12 L13 T19 | L11-L15 VanDerWaalsContact O-CB 3.28Å; L11-L15 WeakPolarHBondContact O-CB 3.37Å; L11-L15 PolarHBondContact O-N 3.42Å; L12-L15 PolarHBondContact O-N 3.5Å; L13-L15 VanDerWaalsContact C-N 3.33Å; L13-L15 PolarHBondContact O-N 2.8Å; L15-T19 WeakPolarHBondContact O-CB 3.43Å; L15-T19 PolarHBondContact O-N 2.91Å; L15-T19 PolarHBondContact O-OG1 2.83Å |
| 16 | T | 84.8 | Confident | 77.1 | Confident | 83 Ų | 83 | 103.2 Ų | 103.2 | 51% | 0.509 | 59% | 0.59 | S | S | . | * | H | α-helix | trans | -65.3 | -47.1 | 176.2 | -60.3 | 0 | 0 | 0 | 0 | 111.3 | L12 L13 L18 T19 V20 | L12-T16 WeakPolarHBondContact O-CB 3.26Å; L12-T16 PolarHBondContact O-N 3.49Å; L12-T16 PolarHBondContact O-OG1 3.19Å; L13-T16 PolarHBondContact O-N 2.9Å; T16-L18 VanDerWaalsContact C-N 3.34Å; T16-L18 PolarHBondContact O-N 3.42Å; T16-T19 PolarHBondContact O-N 2.89Å; T16-V20 HydrophobicContact CG2-CG2 4.42Å; T16-V20 WeakPolarHBondContact O-CB 3.26Å; T16-V20 VanDerWaalsContact O-CG2 3.29Å; T16-V20 WeakPolarHBondContact O-CG2 3.5Å; T16-V20 PolarHBondContact O-N 3.38Å |
| 17 | V | 87.6 | Confident | 76.4 | Confident | 81 Ų | 81 | 98.9 Ų | 98.9 | 49% | 0.491 | 59% | 0.586 | S | S | . | * | H | α-helix | trans | -61.6 | -45.5 | 177 | 171.5 | 0 | 0 | 0 | 0 | 110.2 | L13 L14 T19 V20 V21 | L13-V17 HydrophobicContact CD1-CG2 4.39Å; L13-V17 WeakPolarHBondContact O-CB 3.28Å; L13-V17 VanDerWaalsContact O-CG2 3.26Å; L13-V17 WeakPolarHBondContact O-CG2 3.45Å; L13-V17 PolarHBondContact O-N 2.96Å; L14-V17 PolarHBondContact O-N 2.91Å; V17-T19 VanDerWaalsContact C-N 3.33Å; V17-T19 PolarHBondContact O-N 3.41Å; V17-V20 PolarHBondContact O-N 3.47Å; V17-V21 HydrophobicContact CG1-CG2 4.18Å; V17-V21 VanDerWaalsContact O-CB 3.26Å; V17-V21 WeakPolarHBondContact O-CB 3.33Å; V17-V21 WeakPolarHBondContact O-CG2 3.4Å; V17-V21 PolarHBondContact O-N 2.88Å |
| 18 | L | 84.6 | Confident | 75.1 | Confident | 105 Ų | 105 | 102 Ų | 102 | 55% | 0.55 | 61% | 0.608 | S | S | . | * | H | α-helix | trans | -62.6 | -41.5 | 176.2 | -174.6 | 64.4 | 0 | 0 | 0 | 111.1 | L14 T16 V20 V21 T22 | L14-L18 WeakPolarHBondContact O-CB 3.22Å; L14-L18 PolarHBondContact O-N 3.27Å; T16-L18 VanDerWaalsContact C-N 3.34Å; T16-L18 PolarHBondContact O-N 3.42Å; L18-V20 PolarHBondContact O-N 3.39Å; L18-V21 PolarHBondContact O-N 2.83Å; L18-T22 WeakPolarHBondContact CD1-OG1 3.28Å; L18-T22 WeakPolarHBondContact O-CA 3.46Å; L18-T22 WeakPolarHBondContact O-CB 3.32Å; L18-T22 PolarHBondContact O-N 3.26Å; L18-T22 PolarHBondContact O-OG1 3.02Å |
| 19 | T | 80.9 | Confident | 73.6 | Confident | 82 Ų | 82 | 103 Ų | 103 | 50% | 0.503 | 62% | 0.617 | S | S | . | * | H | α-helix | trans | -68.8 | -33 | 178.5 | -58.2 | 0 | 0 | 0 | 0 | 111.9 | L15 T16 V17 G23 | L15-T19 WeakPolarHBondContact O-CB 3.43Å; L15-T19 PolarHBondContact O-N 2.91Å; L15-T19 PolarHBondContact O-OG1 2.83Å; T16-T19 PolarHBondContact O-N 2.89Å; V17-T19 VanDerWaalsContact C-N 3.33Å; V17-T19 PolarHBondContact O-N 3.41Å; T19-G23 WeakPolarHBondContact O-CA 3.16Å; T19-G23 PolarHBondContact O-N 3.47Å |
| 20 | V | 79.9 | Confident | 72 | Confident | 111 Ų | 111 | 100.4 Ų | 100.4 | 67% | 0.673 | 62% | 0.615 | S | S | * | * | H | α-helix | trans | -76.2 | -40.4 | 175.6 | 171.5 | 0 | 0 | 0 | 0 | 110.9 | T16 V17 L18 | T16-V20 HydrophobicContact CG2-CG2 4.42Å; T16-V20 WeakPolarHBondContact O-CB 3.26Å; T16-V20 VanDerWaalsContact O-CG2 3.29Å; T16-V20 WeakPolarHBondContact O-CG2 3.5Å; T16-V20 PolarHBondContact O-N 3.38Å; V17-V20 PolarHBondContact O-N 3.47Å; L18-V20 PolarHBondContact O-N 3.39Å |
| 21 | V | 77.3 | Confident | 70.3 | Confident | 118 Ų | 118 | 102.2 Ų | 102.2 | 72% | 0.715 | 64% | 0.635 | S | S | * | * | H | α-helix | trans | -72.7 | -30.4 | 178.4 | 173.8 | 0 | 0 | 0 | 0 | 111.7 | V17 L18 | V17-V21 HydrophobicContact CG1-CG2 4.18Å; V17-V21 VanDerWaalsContact O-CB 3.26Å; V17-V21 WeakPolarHBondContact O-CB 3.33Å; V17-V21 WeakPolarHBondContact O-CG2 3.4Å; V17-V21 PolarHBondContact O-N 2.88Å; L18-V21 PolarHBondContact O-N 2.83Å |
| 22 | T | 72.1 | Confident | 68.5 | Low | 83 Ų | 83 | 101 Ų | 101 | 51% | 0.509 | 65% | 0.646 | S | S | . | * | H | α-helix | trans | -99.1 | -10.5 | 179 | -41.1 | 0 | 0 | 0 | 0 | 112.2 | L18 S24 G25 | L18-T22 WeakPolarHBondContact CD1-OG1 3.28Å; L18-T22 WeakPolarHBondContact O-CA 3.46Å; L18-T22 WeakPolarHBondContact O-CB 3.32Å; L18-T22 PolarHBondContact O-N 3.26Å; L18-T22 PolarHBondContact O-OG1 3.02Å; T22-S24 PolarHBondContact O-N 2.85Å; T22-G25 PolarHBondContact O-N 3.44Å |
| 23 | G | 61.6 | Low | 67.3 | Low | 60 Ų | 60 | 99.6 Ų | 99.6 | 62% | 0.619 | 66% | 0.656 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -79.1 | 41.8 | -170.1 | 0 | 0 | 0 | 0 | 0 | 115.7 | T19 | T19-G23 WeakPolarHBondContact O-CA 3.16Å; T19-G23 PolarHBondContact O-N 3.47Å |
| 24 | S | 58.8 | Low | 65.4 | Low | 127 Ų | 127 | 103.5 Ų | 103.5 | 89% | 0.888 | 67% | 0.671 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -136.9 | 20.3 | 166.4 | -177.1 | 0 | 0 | 0 | 0 | 112.5 | T22 | T22-S24 PolarHBondContact O-N 2.85Š|
| 25 | G | 59.2 | Low | 63.8 | Low | 57 Ų | 57 | 108.3 Ų | 108.3 | 59% | 0.588 | 69% | 0.689 | S | S | * | * | S | Bend | trans | -161.8 | 103.9 | 177.4 | 0 | 0 | 0 | 0 | 0 | 113.6 | T22 | T22-G25 PolarHBondContact O-N 3.44Š|
| 26 | H | 54.4 | Low | 61.8 | Low | 196 Ų | 196 | 112.4 Ų | 112.4 | 91% | 0.907 | 71% | 0.705 | S | S | * | * | S | Bend | trans | 85.2 | 77.2 | 147.1 | -140.4 | 81.6 | 0 | 0 | 0 | 118.5 | | |
| 27 | A | 50.3 | Low | 59.9 | Low | 95 Ų | 95 | 113.6 Ų | 113.6 | 79% | 0.785 | 71% | 0.712 | S | S | * | * | | | trans | -159.7 | 25 | 143.8 | 0 | 0 | 0 | 0 | 0 | 114.5 | S29 | A27-S29 PolarHBondContact O-N 3.01Š|
| 28 | S | 51.7 | Low | 58 | Low | 113 Ų | 113 | 115.1 Ų | 115.1 | 79% | 0.79 | 73% | 0.727 | S | S | * | * | | | trans | -86.4 | 65.4 | 155.3 | 170.8 | 0 | 0 | 0 | 0 | 107.7 | T30 | S28-T30 PolarHBondContact O-N 3.2Å; S28-T30 VanDerWaalsContact O-N 3.1Å |
| 29 | S | 43.8 | Very low | 56.1 | Low | 104 Ų | 104 | 114.1 Ų | 114.1 | 73% | 0.727 | 73% | 0.733 | S | S | * | * | | | trans | -79.5 | 87.9 | 163 | 51.8 | 0 | 0 | 0 | 0 | 107.2 | A27 | A27-S29 PolarHBondContact O-N 3.01Š|
| 30 | T | 50.9 | Low | 54.3 | Low | 107 Ų | 107 | 116.2 Ų | 116.2 | 66% | 0.656 | 75% | 0.746 | S | S | * | * | | | trans | -30.9 | 132 | 151 | -46 | 0 | 0 | 0 | 0 | 110.1 | S28 G32 | S28-T30 PolarHBondContact O-N 3.2Å; S28-T30 VanDerWaalsContact O-N 3.1Å; T30-G32 PolarHBondContact O-N 2.74Å |
| 31 | P | 47.4 | Very low | 52.8 | Low | 128 Ų | 128 | 119.5 Ų | 119.5 | 83% | 0.831 | 75% | 0.754 | S | S | * | * | | | trans | -73.4 | 80.7 | 168.9 | 30.3 | -28.9 | 0 | 0 | 0 | 107.4 | G33 | P31-G33 PolarHBondContact O-N 2.67Š|
| 32 | G | 48.4 | Very low | 51.4 | Low | 71 Ų | 71 | 125.2 Ų | 125.2 | 73% | 0.732 | 76% | 0.763 | S | S | * | * | | | trans | -69 | 96.4 | 171.8 | 0 | 0 | 0 | 0 | 0 | 108.4 | T30 E34 | T30-G32 PolarHBondContact O-N 2.74Å; G32-E34 PolarHBondContact O-N 3.03Å |
| 33 | G | 60.5 | Low | 50.6 | Low | 71 Ų | 71 | 126.4 Ų | 126.4 | 73% | 0.732 | 78% | 0.775 | S | S | * | * | | | trans | -70.4 | 124.5 | 170.3 | 0 | 0 | 0 | 0 | 0 | 110.3 | P31 | P31-G33 PolarHBondContact O-N 2.67Š|
| 34 | E | 47.3 | Very low | 49.8 | Very low | 189 Ų | 189 | 128.8 Ų | 128.8 | 88% | 0.883 | 78% | 0.782 | S | S | * | * | | | trans | -160.3 | 126.2 | 136.1 | 49 | -165.4 | 135.2 | 0 | 0 | 110.3 | G32 | G32-E34 PolarHBondContact O-N 3.03Š|
| 35 | K | 54.8 | Low | 49.5 | Very low | 190 Ų | 190 | 128.4 Ų | 128.4 | 83% | 0.826 | 77% | 0.774 | S | S | * | * | | | trans | 85.6 | 71.7 | 161.6 | -152.1 | 169.6 | -175.5 | -71.1 | 0 | 117.5 | | |
| 36 | E | 40.8 | Very low | 48.9 | Very low | 189 Ų | 189 | 131.2 Ų | 131.2 | 88% | 0.883 | 78% | 0.782 | S | S | * | * | | | trans | -117 | 121.7 | 141.2 | -170.1 | 93.1 | 123.6 | 0 | 0 | 108.4 | | |
| 37 | T | 45.4 | Very low | 48.4 | Very low | 109 Ų | 109 | 125.3 Ų | 125.3 | 67% | 0.669 | 76% | 0.762 | S | S | * | * | | | trans | -58.9 | 126.1 | 178.8 | -54.7 | 0 | 0 | 0 | 0 | 111.5 | | |
| 38 | S | 47.9 | Very low | 48.5 | Very low | 113 Ų | 113 | 125.1 Ų | 125.1 | 79% | 0.79 | 76% | 0.755 | S | S | * | * | | | trans | 69.2 | 136.3 | 148.8 | -146.2 | 0 | 0 | 0 | 0 | 120.4 | | |
| 39 | A | 45.6 | Very low | 48.5 | Very low | 84 Ų | 84 | 124.4 Ų | 124.4 | 69% | 0.694 | 75% | 0.747 | S | S | * | * | | | trans | 85.5 | 106.6 | 151.8 | 0 | 0 | 0 | 0 | 0 | 119.8 | | |
| 40 | T | 42.8 | Very low | 48.9 | Very low | 126 Ų | 126 | 126.6 Ų | 126.6 | 77% | 0.773 | 75% | 0.745 | S | S | * | * | | | trans | 81.2 | 98.2 | 132.4 | -52.9 | 0 | 0 | 0 | 0 | 118.4 | | |
| 41 | Q | 48.7 | Very low | 49 | Very low | 179 Ų | 179 | 128.8 Ų | 128.8 | 84% | 0.836 | 75% | 0.746 | S | S | * | * | | | | 55 | 106.1 | 128.4 | -158.5 | -169.7 | 63.4 | 0 | 0 | 118.1 | | |
| 42 | R | 48.2 | Very low | 49.4 | Very low | 238 Ų | 238 | 127.2 Ų | 127.2 | 90% | 0.898 | 73% | 0.73 | S | S | * | * | | | | -163 | 121.2 | 129.1 | -115.8 | 178.5 | -179.2 | -170.5 | 0.3 | 112.6 | | |
| 43 | S | 53.6 | Low | 49.9 | Very low | 109 Ų | 109 | 126.4 Ų | 126.4 | 76% | 0.762 | 72% | 0.717 | S | S | * | * | | | trans | -58.2 | 133.1 | 161.3 | 167 | 0 | 0 | 0 | 0 | 110.4 | | |
| 44 | S | 46.7 | Very low | 49.9 | Very low | 109 Ų | 109 | 125.8 Ų | 125.8 | 76% | 0.762 | 71% | 0.705 | S | S | * | * | | | trans | -158.2 | 104.8 | 146.4 | 60.1 | 0 | 0 | 0 | 0 | 110.2 | | |
| 45 | V | 51.8 | Low | 50.6 | Low | 120 Ų | 120 | 121.5 Ų | 121.5 | 73% | 0.727 | 69% | 0.687 | S | S | * | * | | | trans | -10.7 | 133 | 154 | -171.9 | 0 | 0 | 0 | 0 | 114.6 | S47 | V45-S47 PolarHBondContact O-N 2.98Å; V45-S47 VanDerWaalsContact O-N 3.11Å |
| 46 | P | 45.2 | Very low | 51.2 | Low | 116 Ų | 116 | 118.7 Ų | 118.7 | 75% | 0.753 | 68% | 0.677 | S | S | * | * | | | trans | -59.4 | 121.1 | 171.4 | 25.5 | -31.8 | 0 | 0 | 0 | 109.1 | S48 | P46-S48 PolarHBondContact O-N 3.41Š|
| 47 | S | 45.9 | Very low | 52.5 | Low | 71 Ų | 71 | 116.1 Ų | 116.1 | 50% | 0.497 | 67% | 0.665 | S | S | . | * | | | trans | -56.2 | 122.5 | -173.1 | -177.2 | 0 | 0 | 0 | 0 | 111 | V45 T49 E50 | V45-S47 PolarHBondContact O-N 2.98Å; V45-S47 VanDerWaalsContact O-N 3.11Å; S47-T49 PolarHBondContact O-N 2.91Å; S47-T49 PolarHBondContact OG-OG1 3.28Å; S47-E50 PolarHBondContact O-N 2.94Å |
| 48 | S | 52.3 | Low | 53.7 | Low | 91 Ų | 91 | 113.6 Ų | 113.6 | 64% | 0.636 | 66% | 0.655 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -53.1 | -2.2 | 173.1 | -167.9 | 0 | 0 | 0 | 0 | 114.8 | P46 N52 | P46-S48 PolarHBondContact O-N 3.41Å; S48-N52 PolarHBondContact O-ND2 3.01Å |
| 49 | T | 51.3 | Low | 54.7 | Low | 99 Ų | 99 | 114.6 Ų | 114.6 | 61% | 0.607 | 65% | 0.647 | S | S | * | * | H | α-helix | trans | -74.7 | -33.1 | -178.5 | -48.2 | 0 | 0 | 0 | 0 | 112.6 | S47 A53 | S47-T49 PolarHBondContact O-N 2.91Å; S47-T49 PolarHBondContact OG-OG1 3.28Å; T49-A53 PolarHBondContact O-N 3.02Å |
| 50 | E | 51.3 | Low | 56 | Low | 149 Ų | 149 | 115.8 Ų | 115.8 | 70% | 0.696 | 64% | 0.641 | S | S | * | * | H | α-helix | trans | -73 | -35.7 | -176.8 | -68.6 | -179.9 | 96.3 | 0 | 0 | 112.6 | S47 N52 A53 A54 | S47-E50 PolarHBondContact O-N 2.94Å; E50-N52 PolarHBondContact O-N 3.46Å; E50-A53 PolarHBondContact O-N 3.38Å; E50-A54 PolarHBondContact O-N 2.78Å; E50-A54 VanDerWaalsContact O-N 3.14Å |
| 51 | K | 52.4 | Low | 57.3 | Low | 154 Ų | 154 | 115.6 Ų | 115.6 | 67% | 0.67 | 64% | 0.635 | S | S | * | * | H | α-helix | trans | -68.5 | -36.3 | 178.9 | -170.5 | 174.3 | 175.7 | 170.3 | 0 | 112.2 | L55 | K51-L55 HydrophobicContact CG-CD1 4.26Å; K51-L55 WeakPolarHBondContact O-CB 3.26Å; K51-L55 VanDerWaalsContact O-CG 3.28Å; K51-L55 WeakPolarHBondContact O-CG 3.29Å; K51-L55 PolarHBondContact O-N 3.23Å |
| 52 | N | 56.9 | Low | 58.5 | Low | 95 Ų | 95 | 112.3 Ų | 112.3 | 51% | 0.508 | 62% | 0.622 | S | S | . | * | H | α-helix | trans | -70 | -37.4 | 177.6 | -75.9 | -65.5 | 0 | 0 | 0 | 112.1 | S48 E50 L55 H56 | S48-N52 PolarHBondContact O-ND2 3.01Å; E50-N52 PolarHBondContact O-N 3.46Å; N52-L55 PolarHBondContact O-N 2.76Å; N52-H56 WeakPolarHBondContact O-CB 3.48Å; N52-H56 PolarHBondContact O-N 3.44Å |
| 53 | A | 58 | Low | 58.9 | Low | 54 Ų | 54 | 110.3 Ų | 110.3 | 45% | 0.446 | 62% | 0.615 | S | S | . | * | H | α-helix | trans | -64.7 | -43.8 | 175.7 | 0 | 0 | 0 | 0 | 0 | 111.9 | T49 E50 H56 Q57 | T49-A53 PolarHBondContact O-N 3.02Å; E50-A53 PolarHBondContact O-N 3.38Å; A53-H56 PolarHBondContact O-N 3.48Å; A53-Q57 WeakPolarHBondContact O-CG 3.28Å; A53-Q57 PolarHBondContact O-N 2.65Å |
| 54 | A | 60.4 | Low | 59.2 | Low | 58 Ų | 58 | 109.7 Ų | 109.7 | 48% | 0.479 | 61% | 0.609 | S | S | . | * | H | α-helix | trans | -64.4 | -41 | 176.9 | 0 | 0 | 0 | 0 | 0 | 112.4 | E50 Q57 A58 | E50-A54 PolarHBondContact O-N 2.78Å; E50-A54 VanDerWaalsContact O-N 3.14Å; A54-Q57 PolarHBondContact O-N 3.45Å; A54-A58 WeakPolarHBondContact O-CB 3.34Å; A54-A58 PolarHBondContact O-N 2.75Å |
| 55 | L | 63.6 | Low | 59.7 | Low | 99 Ų | 99 | 109.9 Ų | 109.9 | 52% | 0.518 | 61% | 0.606 | S | S | . | * | H | α-helix | trans | -66.1 | -39.4 | 176.1 | -73.1 | 173.3 | 0 | 0 | 0 | 112.2 | K51 N52 A58 Q59 | K51-L55 HydrophobicContact CG-CD1 4.26Å; K51-L55 WeakPolarHBondContact O-CB 3.26Å; K51-L55 VanDerWaalsContact O-CG 3.28Å; K51-L55 WeakPolarHBondContact O-CG 3.29Å; K51-L55 PolarHBondContact O-N 3.23Å; N52-L55 PolarHBondContact O-N 2.76Å; L55-A58 PolarHBondContact O-N 3.44Å; L55-Q59 VanDerWaalsContact O-CB 3.29Å; L55-Q59 WeakPolarHBondContact O-CB 3.44Å; L55-Q59 PolarHBondContact O-N 2.83Å |
| 56 | H | 67.8 | Low | 59.8 | Low | 131 Ų | 131 | 109 Ų | 109 | 61% | 0.606 | 60% | 0.601 | S | S | * | * | H | α-helix | trans | -63.7 | -42 | 174.2 | -98.6 | -170.1 | 0 | 0 | 0 | 112.7 | N52 A53 Q59 L60 | N52-H56 WeakPolarHBondContact O-CB 3.48Å; N52-H56 PolarHBondContact O-N 3.44Å; A53-H56 PolarHBondContact O-N 3.48Å; H56-Q59 PolarHBondContact O-N 3.5Å; H56-L60 VanDerWaalsContact O-CG 3.28Å; H56-L60 WeakPolarHBondContact O-CG 3.12Å; H56-L60 PolarHBondContact O-N 3.29Å |
| 57 | Q | 66.8 | Low | 60 | Low | 135 Ų | 135 | 105.8 Ų | 105.8 | 63% | 0.631 | 58% | 0.584 | S | S | * | * | H | α-helix | trans | -66 | -41.8 | 176.5 | -72.5 | -169.9 | -11.5 | 0 | 0 | 112.1 | A53 A54 Q59 L60 L61 | A53-Q57 WeakPolarHBondContact O-CG 3.28Å; A53-Q57 PolarHBondContact O-N 2.65Å; A54-Q57 PolarHBondContact O-N 3.45Å; Q57-Q59 VanDerWaalsContact C-N 3.35Å; Q57-Q59 PolarHBondContact O-N 3.44Å; Q57-L60 PolarHBondContact O-N 2.97Å; Q57-L61 WeakPolarHBondContact O-CG 3.18Å; Q57-L61 PolarHBondContact O-N 3.43Å |
| 58 | A | 70.4 | Confident | 60.1 | Low | 55 Ų | 55 | 108.1 Ų | 108.1 | 46% | 0.455 | 60% | 0.598 | S | S | . | * | H | α-helix | trans | -64 | -39.5 | 175.7 | 0 | 0 | 0 | 0 | 0 | 112.1 | A54 L55 L61 L62 | A54-A58 WeakPolarHBondContact O-CB 3.34Å; A54-A58 PolarHBondContact O-N 2.75Å; L55-A58 PolarHBondContact O-N 3.44Å; A58-L61 PolarHBondContact O-N 2.85Å; A58-L62 WeakPolarHBondContact O-CB 3.36Å; A58-L62 PolarHBondContact O-N 3.49Å |
| 59 | Q | 69.9 | Low | 59.9 | Low | 134 Ų | 134 | 110.5 Ų | 110.5 | 63% | 0.626 | 60% | 0.603 | S | S | * | * | H | α-helix | trans | -68.1 | -36.3 | 178.3 | -162.2 | 178.2 | -77 | 0 | 0 | 112.2 | L55 H56 Q57 W63 | L55-Q59 VanDerWaalsContact O-CB 3.29Å; L55-Q59 WeakPolarHBondContact O-CB 3.44Å; L55-Q59 PolarHBondContact O-N 2.83Å; H56-Q59 PolarHBondContact O-N 3.5Å; Q57-Q59 VanDerWaalsContact C-N 3.35Å; Q57-Q59 PolarHBondContact O-N 3.44Å; Q59-W63 WeakPolarHBondContact O-CB 2.91Å; Q59-W63 PolarHBondContact O-N 2.9Å |
| 60 | L | 72.3 | Confident | 59.7 | Low | 110 Ų | 110 | 112.3 Ų | 112.3 | 58% | 0.576 | 62% | 0.616 | S | S | * | * | H | α-helix | trans | -68.7 | -43.1 | 174.5 | -72.4 | 168.8 | 0 | 0 | 0 | 112 | H56 Q57 L62 W63 C64 | H56-L60 VanDerWaalsContact O-CG 3.28Å; H56-L60 WeakPolarHBondContact O-CG 3.12Å; H56-L60 PolarHBondContact O-N 3.29Å; Q57-L60 PolarHBondContact O-N 2.97Å; L60-L62 VanDerWaalsContact C-N 3.31Å; L60-L62 PolarHBondContact O-N 3.4Å; L60-W63 PolarHBondContact O-N 2.61Å; L60-C64 WeakPolarHBondContact O-CB 3.29Å; L60-C64 PolarHBondContact O-N 3.02Å; L60-C64 PolarHBondContact O-SG 2.97Å |
| 61 | L | 71.1 | Confident | 59.6 | Low | 121 Ų | 121 | 109 Ų | 109 | 63% | 0.634 | 62% | 0.622 | S | S | * | * | H | α-helix | trans | -62.2 | -40.5 | 175.1 | -74.8 | 163.4 | 0 | 0 | 0 | 111.6 | Q57 A58 C64 T65 | Q57-L61 WeakPolarHBondContact O-CG 3.18Å; Q57-L61 PolarHBondContact O-N 3.43Å; A58-L61 PolarHBondContact O-N 2.85Å; L61-C64 PolarHBondContact O-N 3.36Å; L61-T65 WeakPolarHBondContact O-CB 3.41Å; L61-T65 WeakPolarHBondContact O-CG2 3.02Å; L61-T65 PolarHBondContact O-N 3.07Å; L61-T65 PolarHBondContact O-OG1 2.9Å |
| 62 | L | 72.5 | Confident | 59.1 | Low | 111 Ų | 111 | 108.2 Ų | 108.2 | 58% | 0.581 | 63% | 0.625 | S | S | * | * | H | α-helix | trans | -67.1 | -40.2 | 176.2 | -170.3 | 62 | 0 | 0 | 0 | 111.7 | A58 L60 T65 T66 | A58-L62 WeakPolarHBondContact O-CB 3.36Å; A58-L62 PolarHBondContact O-N 3.49Å; L60-L62 VanDerWaalsContact C-N 3.31Å; L60-L62 PolarHBondContact O-N 3.4Å; L62-T65 WeakPolarHBondContact CA-OG1 3.42Å; L62-T65 PolarHBondContact O-N 3.48Å; L62-T65 PolarHBondContact O-OG1 3.4Å; L62-T66 VanDerWaalsContact O-CB 3.26Å; L62-T66 WeakPolarHBondContact O-CB 3.48Å; L62-T66 PolarHBondContact O-N 3.14Å; L62-T66 PolarHBondContact O-OG1 3.33Å |
| 63 | W | 56.9 | Low | 58.4 | Low | 195 Ų | 195 | 109 Ų | 109 | 74% | 0.739 | 64% | 0.635 | S | S | * | * | H | α-helix | trans | -65.4 | -42.4 | 174.2 | -175.9 | -93.1 | 0 | 0 | 0 | 112.1 | Q59 L60 T65 T66 A67 | Q59-W63 WeakPolarHBondContact O-CB 2.91Å; Q59-W63 PolarHBondContact O-N 2.9Å; L60-W63 PolarHBondContact O-N 2.61Å; W63-T65 VanDerWaalsContact C-N 3.29Å; W63-T65 PolarHBondContact O-N 2.75Å; W63-T66 PolarHBondContact O-N 3.43Å; W63-A67 WeakPolarHBondContact O-CB 3.49Å; W63-A67 PolarHBondContact O-N 3.5Å |
| 64 | C | 59.6 | Low | 57.8 | Low | 96 Ų | 96 | 113.4 Ų | 113.4 | 65% | 0.649 | 65% | 0.646 | S | S | * | * | H | α-helix | trans | -67 | -28.6 | 177.3 | -73.4 | 0 | 0 | 0 | 0 | 113.2 | L60 L61 | L60-C64 WeakPolarHBondContact O-CB 3.29Å; L60-C64 PolarHBondContact O-N 3.02Å; L60-C64 PolarHBondContact O-SG 2.97Å; L61-C64 PolarHBondContact O-N 3.36Å |
| 65 | T | 57.2 | Low | 57 | Low | 114 Ų | 114 | 116.2 Ų | 116.2 | 70% | 0.699 | 66% | 0.659 | S | S | * | * | H | α-helix | trans | -86.1 | -21.9 | 175.7 | 45.6 | 0 | 0 | 0 | 0 | 113.1 | L61 L62 W63 | L61-T65 WeakPolarHBondContact O-CB 3.41Å; L61-T65 WeakPolarHBondContact O-CG2 3.02Å; L61-T65 PolarHBondContact O-N 3.07Å; L61-T65 PolarHBondContact O-OG1 2.9Å; L62-T65 WeakPolarHBondContact CA-OG1 3.42Å; L62-T65 PolarHBondContact O-N 3.48Å; L62-T65 PolarHBondContact O-OG1 3.4Å; W63-T65 VanDerWaalsContact C-N 3.29Å; W63-T65 PolarHBondContact O-N 2.75Å |
| 66 | T | 53.6 | Low | 56.1 | Low | 100 Ų | 100 | 119.5 Ų | 119.5 | 61% | 0.613 | 67% | 0.672 | S | S | * | * | H | α-helix | trans | -99.5 | -8.4 | -179.8 | -44.4 | 0 | 0 | 0 | 0 | 113 | L62 W63 P68 | L62-T66 VanDerWaalsContact O-CB 3.26Å; L62-T66 WeakPolarHBondContact O-CB 3.48Å; L62-T66 PolarHBondContact O-N 3.14Å; L62-T66 PolarHBondContact O-OG1 3.33Å; W63-T66 PolarHBondContact O-N 3.43Å; T66-P68 VanDerWaalsContact O-CD 3.28Å; T66-P68 WeakPolarHBondContact O-CD 3.28Å |
| 67 | A | 50.4 | Low | 55 | Low | 49 Ų | 49 | 118.2 Ų | 118.2 | 41% | 0.405 | 68% | 0.676 | S | S | . | * | S | Bend | trans | -67.8 | 115.7 | 175 | 0 | 0 | 0 | 0 | 0 | 110 | W63 L69 | W63-A67 WeakPolarHBondContact O-CB 3.49Å; W63-A67 PolarHBondContact O-N 3.5Å; A67-L69 PolarHBondContact O-N 3.46Å |
| 68 | P | 47.6 | Very low | 53.8 | Low | 120 Ų | 120 | 116 Ų | 116 | 78% | 0.779 | 68% | 0.681 | S | S | * | * | | | trans | -71.2 | 118.3 | 176.5 | 28.7 | -29.3 | 0 | 0 | 0 | 108.1 | T66 | T66-P68 VanDerWaalsContact O-CD 3.28Å; T66-P68 WeakPolarHBondContact O-CD 3.28Å |
| 69 | L | 48.2 | Very low | 52.9 | Low | 142 Ų | 142 | 125.6 Ų | 125.6 | 74% | 0.743 | 71% | 0.705 | S | S | * | * | | | trans | -55.8 | 127.2 | 169.4 | -111.7 | 85.9 | 0 | 0 | 0 | 108.9 | A67 G71 | A67-L69 PolarHBondContact O-N 3.46Å; L69-G71 PolarHBondContact O-N 3.06Å |
| 70 | P | 46.6 | Very low | 51.6 | Low | 137 Ų | 137 | 122.6 Ų | 122.6 | 89% | 0.89 | 70% | 0.703 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -74.5 | 94.7 | 173.7 | 28.9 | -29.2 | 0 | 0 | 0 | 108.4 | | |
| 71 | G | 49.6 | Very low | 50.1 | Low | 80 Ų | 80 | 124.8 Ų | 124.8 | 83% | 0.825 | 71% | 0.714 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 145 | 6.3 | 169.7 | 0 | 0 | 0 | 0 | 0 | 118.5 | L69 | L69-G71 PolarHBondContact O-N 3.06Š|
| 72 | L | 42.7 | Very low | 49.1 | Very low | 137 Ų | 137 | 128.4 Ų | 128.4 | 72% | 0.717 | 73% | 0.728 | S | S | * | * | S | Bend | trans | -110.8 | 140.6 | 173.5 | -137.2 | 121.1 | 0 | 0 | 0 | 109.8 | Q74 | L72-Q74 PolarHBondContact O-N 2.85Å; L72-Q74 VanDerWaalsContact O-N 3.11Å |
| 73 | P | 42.1 | Very low | 48 | Very low | 111 Ų | 111 | 127.9 Ų | 127.9 | 72% | 0.721 | 73% | 0.733 | S | S | * | * | | | trans | -58.1 | 123.2 | 177.2 | 23.3 | -31.4 | 0 | 0 | 0 | 108.8 | | |
| 74 | Q | 45.5 | Very low | 47.5 | Very low | 147 Ų | 147 | 126.6 Ų | 126.6 | 69% | 0.687 | 74% | 0.736 | S | S | * | * | | | trans | -50.9 | 129.2 | 175.2 | -169.6 | -149.7 | -9.9 | 0 | 0 | 109.1 | L72 Q76 | L72-Q74 PolarHBondContact O-N 2.85Å; L72-Q74 VanDerWaalsContact O-N 3.11Å; Q74-Q76 PolarHBondContact O-N 2.91Å |
| 75 | P | 43.1 | Very low | 46.7 | Very low | 116 Ų | 116 | 131.8 Ų | 131.8 | 75% | 0.753 | 75% | 0.748 | S | S | * | * | | | trans | -62.2 | 108.6 | 163.9 | -13.1 | 26.7 | 0 | 0 | 0 | 106.6 | P77 | P75-P77 WeakPolarHBondContact O-CD 3.47Š|
| 76 | Q | 44.3 | Very low | 45.9 | Very low | 168 Ų | 168 | 131.2 Ų | 131.2 | 79% | 0.785 | 75% | 0.746 | S | S | * | * | | | trans | -55.7 | 126.2 | 169.4 | -72.3 | 177.2 | -17.2 | 0 | 0 | 107 | Q74 A78 | Q74-Q76 PolarHBondContact O-N 2.91Å; Q76-A78 PolarHBondContact O-N 3.27Å |
| 77 | P | 45.7 | Very low | 45.7 | Very low | 105 Ų | 105 | 130.9 Ų | 130.9 | 68% | 0.682 | 75% | 0.753 | S | S | * | * | | | trans | -62.1 | 109.6 | 166.8 | 24.4 | -28 | 0 | 0 | 0 | 105.4 | P75 R79 | P75-P77 WeakPolarHBondContact O-CD 3.47Å; P77-R79 VanDerWaalsContact C-N 3.35Å; P77-R79 PolarHBondContact O-N 3.41Å |
| 78 | A | 41.2 | Very low | 45.7 | Very low | 89 Ų | 89 | 133.5 Ų | 133.5 | 74% | 0.736 | 76% | 0.764 | S | S | * | * | | | trans | -52.4 | 104.8 | 175 | 0 | 0 | 0 | 0 | 0 | 107.3 | Q76 A80 | Q76-A78 PolarHBondContact O-N 3.27Å; A78-A80 PolarHBondContact O-N 2.79Å |
| 79 | R | 50.8 | Low | 45.7 | Very low | 256 Ų | 256 | 134.3 Ų | 134.3 | 97% | 0.966 | 77% | 0.767 | S | S | * | * | | | trans | -66.8 | 81.8 | 163.7 | -87.2 | -175.4 | 165.8 | 150.7 | -4 | 107.3 | P77 | P77-R79 VanDerWaalsContact C-N 3.35Å; P77-R79 PolarHBondContact O-N 3.41Å |
| 80 | A | 42.5 | Very low | 45.7 | Very low | 70 Ų | 70 | 135.3 Ų | 135.3 | 58% | 0.579 | 77% | 0.772 | S | S | * | * | | | trans | 175.8 | 108 | 161.6 | 0 | 0 | 0 | 0 | 0 | 104.6 | A78 | A78-A80 PolarHBondContact O-N 2.79Š|
| 81 | L | 40.3 | Very low | 46 | Very low | 157 Ų | 157 | 135.6 Ų | 135.6 | 82% | 0.822 | 77% | 0.765 | S | S | * | * | | | cis | -146.6 | 125.5 | 45.2 | -67.9 | 165.1 | 0 | 0 | 0 | 106.6 | S83 | L81-S83 VanDerWaalsContact C-N 3.26Å; L81-S83 PolarHBondContact O-N 3.28Å |
| 82 | H | 50.3 | Low | 45.7 | Very low | 196 Ų | 196 | 139.2 Ų | 139.2 | 91% | 0.907 | 76% | 0.764 | S | S | * | * | | | | 30.8 | 62.8 | 84 | -80.4 | -110 | 0 | 0 | 0 | 113.2 | | |
| 83 | S | 49.5 | Very low | 45.9 | Very low | 100 Ų | 100 | 140.1 Ų | 140.1 | 70% | 0.699 | 77% | 0.769 | S | S | * | * | | | trans | -172.7 | 127.6 | 142.2 | -165.9 | 0 | 0 | 0 | 0 | 110.6 | L81 | L81-S83 VanDerWaalsContact C-N 3.26Å; L81-S83 PolarHBondContact O-N 3.28Å |
| 84 | Q | 46 | Very low | 46.2 | Very low | 169 Ų | 169 | 140.2 Ų | 140.2 | 79% | 0.79 | 77% | 0.77 | S | S | * | * | | | trans | 83.1 | 70.1 | 149.5 | -142.6 | 165.4 | -28.2 | 0 | 0 | 117.4 | | |
| 85 | F | 42.8 | Very low | 46.3 | Very low | 205 Ų | 205 | 139.1 Ų | 139.1 | 90% | 0.899 | 78% | 0.775 | S | S | * | * | | | trans | -63.8 | 139.5 | 144.7 | -75.5 | -88.3 | 0 | 0 | 0 | 109.8 | | |
| 86 | P | 40.5 | Very low | 46.5 | Very low | 102 Ų | 102 | 140.7 Ų | 140.7 | 66% | 0.662 | 78% | 0.777 | S | S | * | * | | | trans | -104.6 | 124.9 | 139.2 | -7.6 | 26.3 | 0 | 0 | 0 | 110.3 | T88 | P86-T88 PolarHBondContact O-N 3.1Š|
| 87 | A | 50.9 | Low | 46.5 | Very low | 92 Ų | 92 | 138.4 Ų | 138.4 | 76% | 0.76 | 78% | 0.776 | S | S | * | * | | | trans | -73.8 | 73.5 | -173.7 | 0 | 0 | 0 | 0 | 0 | 114.2 | | |
| 88 | T | 49.1 | Very low | 46.9 | Very low | 105 Ų | 105 | 137.2 Ų | 137.2 | 64% | 0.644 | 78% | 0.776 | S | S | * | * | | | trans | -134.2 | 2.8 | 178.3 | 17.7 | 0 | 0 | 0 | 0 | 117.7 | P86 | P86-T88 PolarHBondContact O-N 3.1Š|
| 89 | T | 47.2 | Very low | 47 | Very low | 136 Ų | 136 | 141.1 Ų | 141.1 | 83% | 0.834 | 78% | 0.782 | S | S | * | * | | | trans | -109.6 | 40.1 | 173.8 | -42.3 | 0 | 0 | 0 | 0 | 112 | | |
| 90 | L | 49.6 | Very low | 46.6 | Very low | 163 Ų | 163 | 132.8 Ų | 132.8 | 85% | 0.853 | 77% | 0.768 | S | S | * | * | | | trans | -101 | 29.3 | 164.4 | -69.5 | -178.4 | 0 | 0 | 0 | 111.6 | | |
| 91 | I | 51.3 | Low | 47 | Very low | 143 Ų | 143 | 135.5 Ų | 135.5 | 73% | 0.733 | 78% | 0.78 | S | S | * | * | S | Bend | trans | -105.6 | -11.8 | -179.2 | -62 | -175.5 | 0 | 0 | 0 | 112.7 | | |
| 92 | L | 44.3 | Very low | 47.7 | Very low | 156 Ų | 156 | 139.1 Ų | 139.1 | 82% | 0.817 | 78% | 0.783 | S | S | * | * | S | Bend | trans | -132.4 | 20.9 | -172.7 | -131.7 | 81.4 | 0 | 0 | 0 | 117.1 | | |
| 93 | L | 47.9 | Very low | 47.5 | Very low | 156 Ų | 156 | 138.2 Ų | 138.2 | 82% | 0.817 | 78% | 0.784 | S | S | * | * | | | trans | -136 | 144.2 | 163 | -97.9 | 90.2 | 0 | 0 | 0 | 107.3 | | |
| 94 | P | 48.5 | Very low | 47.3 | Very low | 113 Ų | 113 | 141.2 Ų | 141.2 | 73% | 0.734 | 79% | 0.788 | S | S | * | * | | | cis | -141 | -163.9 | 8.7 | 42.8 | -20.2 | 0 | 0 | 0 | 112.5 | | |
| 95 | P | 47.4 | Very low | 47.4 | Very low | 124 Ų | 124 | 138.1 Ų | 138.1 | 81% | 0.805 | 78% | 0.783 | S | S | * | * | | | | -137 | 157.1 | 68.2 | 32.3 | -11.6 | 0 | 0 | 0 | 115.4 | | |
| 96 | L | 47.3 | Very low | 47.9 | Very low | 150 Ų | 150 | 135.4 Ų | 135.4 | 79% | 0.785 | 78% | 0.783 | S | S | * | * | | | trans | -51.4 | 164.4 | 175.6 | -147.3 | 68.6 | 0 | 0 | 0 | 113.9 | | |
| 97 | P | 44 | Very low | 48.3 | Very low | 119 Ų | 119 | 134.8 Ų | 134.8 | 77% | 0.773 | 79% | 0.787 | S | S | * | * | | | | -135.7 | 138.4 | 110.1 | 36 | -25.2 | 0 | 0 | 0 | 114.5 | | |
| 98 | A | 53.9 | Low | 48.4 | Very low | 81 Ų | 81 | 138.3 Ų | 138.3 | 67% | 0.669 | 79% | 0.792 | S | S | * | * | | | trans | -56.3 | 132.1 | 166.9 | 0 | 0 | 0 | 0 | 0 | 111.8 | | |
| 99 | I | 44 | Very low | 48.6 | Very low | 170 Ų | 170 | 139 Ų | 139 | 87% | 0.872 | 80% | 0.796 | S | S | * | * | | | trans | -128.4 | 122.7 | 149.3 | -62 | 179.1 | 0 | 0 | 0 | 107.4 | | |
| 100 | A | 40.4 | Very low | 48.8 | Very low | 81 Ų | 81 | 140 Ų | 140 | 67% | 0.669 | 79% | 0.794 | S | S | * | * | | | trans | -64.6 | 155.9 | -165.6 | 0 | 0 | 0 | 0 | 0 | 114.9 | R102 | A100-R102 PolarHBondContact O-N 2.81Š|
| 101 | P | 52.7 | Low | 48.9 | Very low | 128 Ų | 128 | 136.9 Ų | 136.9 | 83% | 0.831 | 79% | 0.792 | S | S | * | * | | | trans | -88.5 | 102.3 | 167.6 | 33.9 | -25.8 | 0 | 0 | 0 | 109 | | |
| 102 | R | 53.9 | Low | 48.9 | Very low | 233 Ų | 233 | 141.7 Ų | 141.7 | 88% | 0.879 | 80% | 0.801 | S | S | * | * | | | trans | -150.4 | 82.6 | 167.9 | -85.6 | -153.8 | 164.7 | -160.9 | -3.7 | 112.4 | A100 | A100-R102 PolarHBondContact O-N 2.81Š|
| 103 | L | 46.8 | Very low | 49.1 | Very low | 177 Ų | 177 | 138.4 Ų | 138.4 | 93% | 0.927 | 79% | 0.791 | S | S | * | * | | | trans | -127.6 | 108.5 | 146.6 | -81.1 | 170.3 | 0 | 0 | 0 | 107.9 | | |
| 104 | M | 44.9 | Very low | 49.2 | Very low | 162 Ų | 162 | 138.8 Ų | 138.8 | 80% | 0.798 | 79% | 0.789 | S | S | * | * | | | trans | -62.3 | 155.5 | 174.1 | -77.2 | -151.5 | 77.2 | 0 | 0 | 111.5 | V106 | M104-V106 PolarHBondContact O-N 3.11Å; M104-V106 VanDerWaalsContact O-N 3.15Å |
| 105 | P | 48.7 | Very low | 49.1 | Very low | 104 Ų | 104 | 142.2 Ų | 142.2 | 68% | 0.675 | 80% | 0.795 | S | S | * | * | | | trans | -75.8 | 104.3 | -175.7 | 30.1 | -33.1 | 0 | 0 | 0 | 111.5 | A107 | P105-A107 PolarHBondContact O-N 3.5Å; P105-A107 VanDerWaalsContact O-N 3.08Å |
| 106 | V | 53.3 | Low | 49.5 | Very low | 148 Ų | 148 | 147.3 Ų | 147.3 | 90% | 0.897 | 80% | 0.798 | S | S | * | * | | | trans | -81.7 | 62.2 | 160.7 | -176.2 | 0 | 0 | 0 | 0 | 108.5 | M104 | M104-V106 PolarHBondContact O-N 3.11Å; M104-V106 VanDerWaalsContact O-N 3.15Å |
| 107 | A | 47.5 | Very low | 49.6 | Very low | 90 Ų | 90 | 147.2 Ų | 147.2 | 74% | 0.744 | 80% | 0.797 | S | S | * | * | | | trans | -140 | 23.9 | 177.1 | 0 | 0 | 0 | 0 | 0 | 112.5 | P105 | P105-A107 PolarHBondContact O-N 3.5Å; P105-A107 VanDerWaalsContact O-N 3.08Å |
| 108 | L | 54.5 | Low | 49.6 | Very low | 165 Ų | 165 | 149.4 Ų | 149.4 | 86% | 0.864 | 80% | 0.802 | S | S | * | * | | | trans | -112 | 55.4 | 175.5 | -161.8 | 89.1 | 0 | 0 | 0 | 111.5 | | |
| 109 | T | 53.3 | Low | 49.4 | Very low | 120 Ų | 120 | 150.8 Ų | 150.8 | 74% | 0.736 | 80% | 0.804 | S | S | * | * | S | Bend | trans | -141 | -12.6 | 174.6 | -41 | 0 | 0 | 0 | 0 | 115.7 | | |
| 110 | I | 51.6 | Low | 49.9 | Very low | 157 Ų | 157 | 154.7 Ų | 154.7 | 81% | 0.805 | 81% | 0.808 | S | S | * | * | S | Bend | trans | -120.4 | 38.4 | -174.2 | -37.2 | -176.9 | 0 | 0 | 0 | 113.1 | | |
| 111 | A | 50.3 | Low | 49.9 | Very low | 97 Ų | 97 | 155.5 Ų | 155.5 | 80% | 0.802 | 82% | 0.815 | S | S | * | * | S | Bend | trans | -125.3 | -0.1 | 172.3 | 0 | 0 | 0 | 0 | 0 | 114.2 | | |
| 112 | R | 52.8 | Low | 49.7 | Very low | 244 Ų | 244 | 153.7 Ų | 153.7 | 92% | 0.921 | 81% | 0.81 | S | S | * | * | S | Bend | trans | -108.3 | -3.4 | 178.7 | -103.1 | -176.4 | 175.4 | 179.2 | -0.8 | 115.3 | | |
| 113 | S | 47.4 | Very low | 49.5 | Very low | 88 Ų | 88 | 150.7 Ų | 150.7 | 62% | 0.615 | 81% | 0.806 | S | S | * | * | S | Bend | trans | -96.4 | -4.2 | -176.6 | -166.9 | 0 | 0 | 0 | 0 | 115.2 | | |
| 114 | Q | 49.6 | Very low | 49.4 | Very low | 163 Ų | 163 | 152.1 Ų | 152.1 | 76% | 0.762 | 80% | 0.799 | S | S | * | * | S | Bend | trans | -102.7 | -1.6 | -176.8 | -61 | -62.2 | -12.2 | 0 | 0 | 114 | | |
| 115 | H | 47.2 | Very low | 49.3 | Very low | 185 Ų | 185 | 152.2 Ų | 152.2 | 86% | 0.856 | 80% | 0.797 | S | S | * | * | S | Bend | trans | -94.4 | 13.9 | -176.9 | -144 | -72.6 | 0 | 0 | 0 | 114.1 | | |
| 116 | R | 54.7 | Low | 49.3 | Very low | 232 Ų | 232 | 160.5 Ų | 160.5 | 88% | 0.875 | 82% | 0.823 | S | S | * | * | S | Bend | trans | -139 | 19.3 | -172.4 | -136.5 | -175.2 | -168 | -130.3 | 2.9 | 116.7 | | |
| 117 | L | 50.8 | Low | 49.1 | Very low | 148 Ų | 148 | 161.2 Ų | 161.2 | 78% | 0.775 | 82% | 0.82 | S | S | * | * | S | Bend | trans | -150.6 | 89.1 | 176.8 | -74.2 | 173 | 0 | 0 | 0 | 112.1 | | |
| 118 | L | 43.8 | Very low | 49.2 | Very low | 164 Ų | 164 | 164.9 Ų | 164.9 | 86% | 0.859 | 82% | 0.824 | S | S | * | * | | | trans | 156.3 | 156.3 | 130.9 | -111 | 81.9 | 0 | 0 | 0 | 111.9 | | |
| 119 | P | 48.8 | Very low | 48.9 | Very low | 111 Ų | 111 | 164.9 Ų | 164.9 | 72% | 0.721 | 82% | 0.821 | S | S | * | * | | | | -122.6 | 170.1 | -124.9 | 20.2 | 6.3 | 0 | 0 | 0 | 113.4 | A121 | P119-A121 PolarHBondContact O-N 3.03Š|
| 120 | R | 53.8 | Low | 48.7 | Very low | 251 Ų | 251 | 167.5 Ų | 167.5 | 95% | 0.947 | 83% | 0.826 | S | S | * | * | | | trans | -42.7 | 119 | 163.8 | -169.1 | -174 | -167.7 | 163.6 | 3.2 | 114 | | |
| 121 | A | 42.1 | Very low | 48.5 | Very low | 99 Ų | 99 | 168.2 Ų | 168.2 | 82% | 0.818 | 83% | 0.828 | S | S | * | * | | | trans | -176 | 137.2 | 153.8 | 0 | 0 | 0 | 0 | 0 | 106.7 | P119 | P119-A121 PolarHBondContact O-N 3.03Š|
| 122 | A | 48.2 | Very low | 48.4 | Very low | 89 Ų | 89 | 172.9 Ų | 172.9 | 74% | 0.736 | 83% | 0.83 | S | S | * | * | | | cis | -157.8 | 128.8 | -0.5 | 0 | 0 | 0 | 0 | 0 | 103.3 | | |
| 123 | E | 49.3 | Very low | 48.1 | Very low | 170 Ų | 170 | 167.9 Ų | 167.9 | 79% | 0.794 | 82% | 0.823 | S | S | * | * | | | | 45.2 | 126.9 | 91.5 | -142.9 | -176.1 | -163.3 | 0 | 0 | 115.7 | | |
| 124 | R | 44.3 | Very low | 48.1 | Very low | 208 Ų | 208 | 174 Ų | 174 | 79% | 0.785 | 84% | 0.839 | S | S | * | * | | | trans | 79.5 | 130.2 | 172.7 | -39.7 | -176.2 | -154.4 | 164.3 | 5.5 | 114.8 | | |
| 125 | H | 44.1 | Very low | 48 | Very low | 163 Ų | 163 | 174.9 Ų | 174.9 | 76% | 0.755 | 85% | 0.845 | S | S | * | * | | | cis | -149.5 | 159.2 | 42.1 | -96.6 | -100.5 | 0 | 0 | 0 | 111.5 | | |
| 126 | F | 48.5 | Very low | 48 | Very low | 279 Ų | 279 | 174 Ų | 174 | 100% | 1.224 | 84% | 0.844 | S | S | * | * | | | trans | -41.3 | 0 | 177.8 | -76.7 | -96.7 | 0 | 0 | 0 | 116.8 | | |