| 1 | M | 61.1 | Low | 79.6 | Confident | 195 Ų | 195 | 118 Ų | 118 | 96% | 0.961 | 59% | 0.589 | S | S | * | * | | | | 0 | -32.6 | 0 | -61 | -49 | 179.2 | 0 | 0 | 114.6 | K3 F4 | M1-K3 PolarHBondContact O-N 3.09Å; M1-F4 PolarHBondContact O-N 3.03Å |
| 2 | A | 64.7 | Low | 80.4 | Confident | 62 Ų | 62 | 113.5 Ų | 113.5 | 51% | 0.512 | 57% | 0.568 | S | S | . | * | H | α-helix | trans | -59.8 | -32.1 | -174.8 | 0 | 0 | 0 | 0 | 0 | 117 | F4 H5 Y6 | A2-F4 VanDerWaalsContact C-N 3.28Å; A2-F4 PolarHBondContact O-N 2.78Å; A2-H5 PolarHBondContact O-N 3.26Å; A2-Y6 VanDerWaalsContact O-CD2 3.29Å; A2-Y6 WeakPolarHBondContact O-CD2 3.33Å |
| 3 | K | 67 | Low | 81 | Confident | 189 Ų | 189 | 114.3 Ų | 114.3 | 82% | 0.822 | 57% | 0.574 | S | S | * | * | H | α-helix | trans | -64.5 | -31.2 | -176.8 | -65.2 | 179.1 | -179.9 | 177.9 | 0 | 113 | M1 | M1-K3 PolarHBondContact O-N 3.09Å |
| 4 | F | 77.9 | Confident | 81.7 | Confident | 159 Ų | 159 | 112.5 Ų | 112.5 | 70% | 0.697 | 57% | 0.572 | S | S | * | * | H | α-helix | trans | -73.4 | -30 | 177.9 | -74.4 | -76.7 | 0 | 0 | 0 | 112.6 | M1 A2 Y6 A7 F8 | M1-F4 PolarHBondContact O-N 3.03Å; A2-F4 VanDerWaalsContact C-N 3.28Å; A2-F4 PolarHBondContact O-N 2.78Å; F4-Y6 PolarHBondContact O-N 2.8Å; F4-A7 PolarHBondContact O-N 3.35Å; F4-F8 VanDerWaalsContact O-CB 3.29Å; F4-F8 WeakPolarHBondContact O-CB 3.07Å; F4-F8 PolarHBondContact O-N 3.42Å |
| 5 | H | 81.5 | Confident | 82 | Confident | 118 Ų | 118 | 109.1 Ų | 109.1 | 55% | 0.546 | 56% | 0.555 | S | S | . | * | H | α-helix | trans | -63.6 | -43.5 | 179.3 | -66.2 | -42.5 | 0 | 0 | 0 | 111.8 | A2 F8 I9 | A2-H5 PolarHBondContact O-N 3.26Å; H5-F8 PolarHBondContact O-N 3.04Å; H5-I9 WeakPolarHBondContact O-CB 3.33Å; H5-I9 WeakPolarHBondContact O-CD1 3.24Å; H5-I9 WeakPolarHBondContact O-CG1 3.23Å; H5-I9 PolarHBondContact O-N 3.28Å |
| 6 | Y | 84.8 | Confident | 82.3 | Confident | 176 Ų | 176 | 106.8 Ų | 106.8 | 69% | 0.69 | 55% | 0.55 | S | S | * | . | H | α-helix | trans | -65.3 | -42.6 | 177.8 | -63.7 | -72.4 | 0 | 0 | 0 | 112.5 | A2 F4 I9 A10 | A2-Y6 VanDerWaalsContact O-CD2 3.29Å; A2-Y6 WeakPolarHBondContact O-CD2 3.33Å; F4-Y6 PolarHBondContact O-N 2.8Å; Y6-I9 PolarHBondContact O-N 3.01Å; Y6-A10 WeakPolarHBondContact O-CB 3.39Å; Y6-A10 PolarHBondContact O-N 3.04Å |
| 7 | A | 86.3 | Confident | 82.3 | Confident | 61 Ų | 61 | 108 Ų | 108 | 50% | 0.504 | 56% | 0.557 | S | S | . | * | H | α-helix | trans | -64.3 | -40.5 | 177.2 | 0 | 0 | 0 | 0 | 0 | 112 | F4 A10 F11 | F4-A7 PolarHBondContact O-N 3.35Å; A7-A10 PolarHBondContact O-N 3.03Å; A7-F11 WeakPolarHBondContact O-CB 3.29Å; A7-F11 PolarHBondContact O-N 3.07Å |
| 8 | F | 86.6 | Confident | 82.4 | Confident | 72 Ų | 72 | 110.8 Ų | 110.8 | 32% | 0.316 | 56% | 0.56 | S | S | . | * | H | α-helix | trans | -66.6 | -44 | 177.7 | -174.8 | -106 | 0 | 0 | 0 | 112 | F4 H5 F11 L12 V137 | F4-F8 VanDerWaalsContact O-CB 3.29Å; F4-F8 WeakPolarHBondContact O-CB 3.07Å; F4-F8 PolarHBondContact O-N 3.42Å; H5-F8 PolarHBondContact O-N 3.04Å; F8-F11 PolarHBondContact O-N 3.05Å; F8-L12 HydrophobicContact CD1-CD1 3.91Å; F8-L12 HydrophobicContact CD1-CG 4.38Å; F8-L12 HydrophobicContact CE1-CD1 3.45Å; F8-L12 VanDerWaalsContact CE1-CD1 3.45Å; F8-L12 HydrophobicContact CE1-CG 4.09Å; F8-L12 HydrophobicContact CZ-CD1 3.97Å; F8-L12 HydrophobicContact CZ-CD2 4.35Å; F8-L12 HydrophobicContact CZ-CG 4.24Å; F8-L12 WeakPolarHBondContact O-CG 3.28Å; F8-L12 PolarHBondContact O-N 2.82Å; F8-V137 HydrophobicContact CZ-CG2 4.39Å |
| 9 | I | 87.7 | Confident | 82.2 | Confident | 92 Ų | 92 | 109.3 Ų | 109.3 | 47% | 0.472 | 55% | 0.553 | S | S | . | * | H | α-helix | trans | -62.2 | -44.5 | 175.1 | -66.8 | 163.4 | 0 | 0 | 0 | 110.4 | H5 Y6 F11 L12 L13 | H5-I9 WeakPolarHBondContact O-CB 3.33Å; H5-I9 WeakPolarHBondContact O-CD1 3.24Å; H5-I9 WeakPolarHBondContact O-CG1 3.23Å; H5-I9 PolarHBondContact O-N 3.28Å; Y6-I9 PolarHBondContact O-N 3.01Å; I9-F11 VanDerWaalsContact C-N 3.31Å; I9-F11 PolarHBondContact O-N 3.35Å; I9-L12 PolarHBondContact O-N 2.95Å; I9-L13 HydrophobicContact CG2-CD1 4.1Å; I9-L13 WeakPolarHBondContact O-CG 3.37Å; I9-L13 PolarHBondContact O-N 3.13Å |
| 10 | A | 89 | Confident | 81.9 | Confident | 51 Ų | 51 | 107.9 Ų | 107.9 | 42% | 0.421 | 55% | 0.553 | S | S | . | * | H | α-helix | trans | -59.2 | -43.2 | 176 | 0 | 0 | 0 | 0 | 0 | 111.6 | Y6 A7 L13 V14 | Y6-A10 WeakPolarHBondContact O-CB 3.39Å; Y6-A10 PolarHBondContact O-N 3.04Å; A7-A10 PolarHBondContact O-N 3.03Å; A10-L13 PolarHBondContact O-N 2.76Å; A10-V14 VanDerWaalsContact O-CG2 3.29Å; A10-V14 WeakPolarHBondContact O-CG2 3.39Å; A10-V14 PolarHBondContact O-N 3.12Å |
| 11 | F | 89.1 | Confident | 81.3 | Confident | 123 Ų | 123 | 106.9 Ų | 106.9 | 54% | 0.539 | 55% | 0.549 | S | S | . | . | H | α-helix | trans | -62.1 | -43.7 | 175.9 | -177.7 | -98.2 | 0 | 0 | 0 | 112.4 | A7 F8 I9 L13 V14 L15 | A7-F11 WeakPolarHBondContact O-CB 3.29Å; A7-F11 PolarHBondContact O-N 3.07Å; F8-F11 PolarHBondContact O-N 3.05Å; I9-F11 VanDerWaalsContact C-N 3.31Å; I9-F11 PolarHBondContact O-N 3.35Å; F11-L13 VanDerWaalsContact C-N 3.27Å; F11-L13 PolarHBondContact O-N 2.9Å; F11-V14 PolarHBondContact O-N 3.28Å; F11-L15 HydrophobicContact CE1-CD2 3.96Å; F11-L15 HydrophobicContact CZ-CD1 4.4Å; F11-L15 HydrophobicContact CZ-CD2 4.26Å; F11-L15 VanDerWaalsContact O-CB 3.24Å; F11-L15 WeakPolarHBondContact O-CB 3.42Å; F11-L15 PolarHBondContact O-N 3.33Å |
| 12 | L | 88.9 | Confident | 81.4 | Confident | 64 Ų | 64 | 99.7 Ų | 99.7 | 34% | 0.335 | 52% | 0.52 | S | S | . | . | H | α-helix | trans | -65.1 | -26.9 | 176.6 | -71.4 | -178.6 | 0 | 0 | 0 | 113.5 | F8 I9 P16 | F8-L12 HydrophobicContact CD1-CD1 3.91Å; F8-L12 HydrophobicContact CD1-CG 4.38Å; F8-L12 HydrophobicContact CE1-CD1 3.45Å; F8-L12 VanDerWaalsContact CE1-CD1 3.45Å; F8-L12 HydrophobicContact CE1-CG 4.09Å; F8-L12 HydrophobicContact CZ-CD1 3.97Å; F8-L12 HydrophobicContact CZ-CD2 4.35Å; F8-L12 HydrophobicContact CZ-CG 4.24Å; F8-L12 WeakPolarHBondContact O-CG 3.28Å; F8-L12 PolarHBondContact O-N 2.82Å; I9-L12 PolarHBondContact O-N 2.95Å; L12-P16 WeakPolarHBondContact O-CD 3.24Å; L12-P16 VanDerWaalsContact O-CG 3.29Å; L12-P16 WeakPolarHBondContact O-CG 2.88Å |
| 13 | L | 88.9 | Confident | 81 | Confident | 124 Ų | 124 | 105.1 Ų | 105.1 | 65% | 0.649 | 53% | 0.528 | S | S | * | . | H | α-helix | trans | -81.3 | -40.1 | 175.3 | -70.1 | 172.5 | 0 | 0 | 0 | 112.1 | I9 A10 F11 | I9-L13 HydrophobicContact CG2-CD1 4.1Å; I9-L13 WeakPolarHBondContact O-CG 3.37Å; I9-L13 PolarHBondContact O-N 3.13Å; A10-L13 PolarHBondContact O-N 2.76Å; F11-L13 VanDerWaalsContact C-N 3.27Å; F11-L13 PolarHBondContact O-N 2.9Å |
| 14 | V | 90.2 | Very high | 80.3 | Confident | 89 Ų | 89 | 99.2 Ų | 99.2 | 54% | 0.539 | 51% | 0.51 | S | S | . | . | H | α-helix | trans | -72.9 | -37.7 | -179 | 173.1 | 0 | 0 | 0 | 0 | 111.5 | A10 F11 L17 Y18 | A10-V14 VanDerWaalsContact O-CG2 3.29Å; A10-V14 WeakPolarHBondContact O-CG2 3.39Å; A10-V14 PolarHBondContact O-N 3.12Å; F11-V14 PolarHBondContact O-N 3.28Å; V14-L17 PolarHBondContact O-N 2.88Å; V14-Y18 WeakPolarHBondContact O-CB 3.01Å; V14-Y18 PolarHBondContact O-N 3.22Å |
| 15 | L | 86.8 | Confident | 79.1 | Confident | 62 Ų | 62 | 98.1 Ų | 98.1 | 33% | 0.325 | 51% | 0.507 | S | S | . | . | H | α-helix | trans | -60.8 | -50.2 | -174 | -178.8 | 70.2 | 0 | 0 | 0 | 113.1 | F11 L17 Y18 L19 | F11-L15 HydrophobicContact CE1-CD2 3.96Å; F11-L15 HydrophobicContact CZ-CD1 4.4Å; F11-L15 HydrophobicContact CZ-CD2 4.26Å; F11-L15 VanDerWaalsContact O-CB 3.24Å; F11-L15 WeakPolarHBondContact O-CB 3.42Å; F11-L15 PolarHBondContact O-N 3.33Å; L15-L17 VanDerWaalsContact C-N 3.34Å; L15-L17 PolarHBondContact O-N 3.13Å; L15-Y18 PolarHBondContact O-N 3.44Å; L15-L19 HydrophobicContact CD1-CD1 3.57Å; L15-L19 HydrophobicContact CG-CD1 3.93Å; L15-L19 WeakPolarHBondContact O-CD1 3.17Å; L15-L19 PolarHBondContact O-N 2.97Å |
| 16 | P | 86.2 | Confident | 77.7 | Confident | 72 Ų | 72 | 100.1 Ų | 100.1 | 47% | 0.468 | 52% | 0.516 | S | S | . | . | H | α-helix | trans | -63 | -38.7 | 175 | -21.6 | 33.5 | 0 | 0 | 0 | 112.6 | L12 L19 C20 | L12-P16 WeakPolarHBondContact O-CD 3.24Å; L12-P16 VanDerWaalsContact O-CG 3.29Å; L12-P16 WeakPolarHBondContact O-CG 2.88Å; P16-L19 PolarHBondContact O-N 3.41Å; P16-C20 VanDerWaalsContact O-CB 3.28Å; P16-C20 WeakPolarHBondContact O-CB 3.46Å; P16-C20 PolarHBondContact O-N 3.19Å; P16-C20 PolarHBondContact O-SG 3.21Å |
| 17 | L | 82.7 | Confident | 76.1 | Confident | 127 Ų | 127 | 102.9 Ų | 102.9 | 67% | 0.665 | 53% | 0.525 | S | S | * | . | H | α-helix | trans | -63.2 | -44.2 | 178.1 | -173.9 | 63.5 | 0 | 0 | 0 | 111.1 | V14 L15 C20 D21 | V14-L17 PolarHBondContact O-N 2.88Å; L15-L17 VanDerWaalsContact C-N 3.34Å; L15-L17 PolarHBondContact O-N 3.13Å; L17-C20 PolarHBondContact O-N 3.16Å; L17-D21 WeakPolarHBondContact O-CB 3.46Å; L17-D21 PolarHBondContact O-N 2.89Å |
| 18 | Y | 83.7 | Confident | 73.8 | Confident | 159 Ų | 159 | 103.9 Ų | 103.9 | 62% | 0.624 | 53% | 0.529 | S | S | * | . | H | α-helix | trans | -62.8 | -43 | 174.8 | -178.2 | -98.8 | 0 | 0 | 0 | 112.2 | V14 L15 D21 A22 | V14-Y18 WeakPolarHBondContact O-CB 3.01Å; V14-Y18 PolarHBondContact O-N 3.22Å; L15-Y18 PolarHBondContact O-N 3.44Å; Y18-D21 PolarHBondContact O-N 2.95Å; Y18-A22 VanDerWaalsContact O-CB 3.24Å; Y18-A22 WeakPolarHBondContact O-CB 3.39Å; Y18-A22 PolarHBondContact O-N 3.38Å |
| 19 | L | 79.6 | Confident | 72 | Confident | 81 Ų | 81 | 104.4 Ų | 104.4 | 42% | 0.424 | 54% | 0.54 | S | S | . | . | H | α-helix | trans | -67.1 | -38 | 175.9 | -92.5 | 80.9 | 0 | 0 | 0 | 112.5 | L15 P16 R23 | L15-L19 HydrophobicContact CD1-CD1 3.57Å; L15-L19 HydrophobicContact CG-CD1 3.93Å; L15-L19 WeakPolarHBondContact O-CD1 3.17Å; L15-L19 PolarHBondContact O-N 2.97Å; P16-L19 PolarHBondContact O-N 3.41Å; L19-R23 WeakPolarHBondContact O-CB 3.33Å; L19-R23 PolarHBondContact O-N 3.37Å |
| 20 | C | 75.4 | Confident | 70 | Confident | 82 Ų | 82 | 108 Ų | 108 | 55% | 0.554 | 56% | 0.555 | S | S | * | * | H | α-helix | trans | -64.3 | -45.1 | 175.4 | -76.6 | 0 | 0 | 0 | 0 | 110.9 | P16 L17 R23 S24 | P16-C20 VanDerWaalsContact O-CB 3.28Å; P16-C20 WeakPolarHBondContact O-CB 3.46Å; P16-C20 PolarHBondContact O-N 3.19Å; P16-C20 PolarHBondContact O-SG 3.21Å; L17-C20 PolarHBondContact O-N 3.16Å; C20-R23 PolarHBondContact O-N 3.45Å; C20-S24 PolarHBondContact O-N 2.9Å; C20-S24 PolarHBondContact O-OG 3.45Å; C20-S24 VanDerWaalsContact O-OG 3.13Å |
| 21 | D | 69.4 | Low | 68 | Low | 86 Ų | 86 | 114.9 Ų | 114.9 | 46% | 0.46 | 58% | 0.575 | S | S | . | * | H | α-helix | trans | -65.9 | -45.3 | 178.5 | -165.3 | 29.5 | 0 | 0 | 0 | 111.7 | L17 Y18 R23 S24 H25 | L17-D21 WeakPolarHBondContact O-CB 3.46Å; L17-D21 PolarHBondContact O-N 2.89Å; Y18-D21 PolarHBondContact O-N 2.95Å; D21-R23 VanDerWaalsContact C-N 3.29Å; D21-R23 PolarHBondContact O-N 3.33Å; D21-S24 VanDerWaalsContact CA-OG 3.23Å; D21-S24 WeakPolarHBondContact CA-OG 3.29Å; D21-S24 PolarHBondContact O-N 3.24Å; D21-S24 VanDerWaalsContact O-N 3.12Å; D21-S24 PolarHBondContact O-OG 3.1Å; D21-H25 PolarHBondContact O-CD2 3.4Å; D21-H25 PolarHBondContact O-N 3.23Å; D21-H25 IonicContact OD1-CD2 3.69Å; D21-H25 IonicContact OD1-NE2 3.67Å |
| 22 | A | 62.5 | Low | 66.2 | Low | 44 Ų | 44 | 117.2 Ų | 117.2 | 36% | 0.364 | 59% | 0.592 | S | S | . | * | H | α-helix | trans | -60.2 | -37.5 | 173.7 | 0 | 0 | 0 | 0 | 0 | 112.2 | Y18 H25 H26 | Y18-A22 VanDerWaalsContact O-CB 3.24Å; Y18-A22 WeakPolarHBondContact O-CB 3.39Å; Y18-A22 PolarHBondContact O-N 3.38Å; A22-H25 PolarHBondContact O-N 2.94Å; A22-H26 PolarHBondContact O-N 3.06Å |
| 23 | R | 56.1 | Low | 64.3 | Low | 176 Ų | 176 | 121.8 Ų | 121.8 | 66% | 0.664 | 62% | 0.616 | S | S | * | * | H | α-helix | trans | -70.5 | -35.4 | 173.8 | -91.7 | -179 | 168.6 | 175.2 | -1.6 | 113 | L19 C20 D21 H25 H26 R27 | L19-R23 WeakPolarHBondContact O-CB 3.33Å; L19-R23 PolarHBondContact O-N 3.37Å; C20-R23 PolarHBondContact O-N 3.45Å; D21-R23 VanDerWaalsContact C-N 3.29Å; D21-R23 PolarHBondContact O-N 3.33Å; R23-H25 VanDerWaalsContact C-N 3.3Å; R23-H26 PolarHBondContact O-N 2.83Å; R23-R27 PolarHBondContact O-N 3.21Å |
| 24 | S | 53 | Low | 62.1 | Low | 66 Ų | 66 | 118.9 Ų | 118.9 | 46% | 0.462 | 62% | 0.616 | S | S | . | * | H | α-helix | trans | -66.1 | -35.1 | 172.9 | 37.3 | 0 | 0 | 0 | 0 | 111.9 | C20 D21 | C20-S24 PolarHBondContact O-N 2.9Å; C20-S24 PolarHBondContact O-OG 3.45Å; C20-S24 VanDerWaalsContact O-OG 3.13Å; D21-S24 VanDerWaalsContact CA-OG 3.23Å; D21-S24 WeakPolarHBondContact CA-OG 3.29Å; D21-S24 PolarHBondContact O-N 3.24Å; D21-S24 VanDerWaalsContact O-N 3.12Å; D21-S24 PolarHBondContact O-OG 3.1Å |
| 25 | H | 53.7 | Low | 60 | Low | 136 Ų | 136 | 120.9 Ų | 120.9 | 63% | 0.63 | 63% | 0.631 | S | S | * | * | H | α-helix | trans | -67.7 | -35.5 | 171.8 | -77.1 | -70.5 | 0 | 0 | 0 | 112.6 | D21 A22 R23 | D21-H25 PolarHBondContact O-CD2 3.4Å; D21-H25 PolarHBondContact O-N 3.23Å; D21-H25 IonicContact OD1-CD2 3.69Å; D21-H25 IonicContact OD1-NE2 3.67Å; A22-H25 PolarHBondContact O-N 2.94Å; R23-H25 VanDerWaalsContact C-N 3.3Å |
| 26 | H | 50.8 | Low | 58.1 | Low | 160 Ų | 160 | 125 Ų | 125 | 74% | 0.741 | 65% | 0.652 | S | S | * | * | H | α-helix | trans | -82 | -16.5 | -179.1 | -123.6 | -65.7 | 0 | 0 | 0 | 115.3 | A22 R23 P29 | A22-H26 PolarHBondContact O-N 3.06Å; R23-H26 PolarHBondContact O-N 2.83Å; H26-P29 WeakPolarHBondContact O-CD 3.29Å |
| 27 | R | 50.8 | Low | 56.1 | Low | 233 Ų | 233 | 132.9 Ų | 132.9 | 88% | 0.879 | 67% | 0.673 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -95.8 | 3.9 | 173.9 | -111.1 | -175.2 | -177.7 | 158.3 | 0.4 | 114.1 | R23 | R23-R27 PolarHBondContact O-N 3.21Š|
| 28 | S | 38.8 | Very low | 54.5 | Low | 83 Ų | 83 | 134.3 Ų | 134.3 | 58% | 0.58 | 68% | 0.676 | S | S | * | * | | | trans | -113.1 | 53.4 | 165 | -177.4 | 0 | 0 | 0 | 0 | 113.4 | | |
| 29 | P | 49.4 | Very low | 52.8 | Low | 83 Ų | 83 | 134.5 Ų | 134.5 | 54% | 0.539 | 68% | 0.682 | S | S | . | * | | | trans | -89.7 | 8.9 | 172.5 | 33.9 | -28.8 | 0 | 0 | 0 | 114.1 | H26 | H26-P29 WeakPolarHBondContact O-CD 3.29Š|
| 30 | E | 44.4 | Very low | 50.8 | Low | 168 Ų | 168 | 137 Ų | 137 | 79% | 0.785 | 70% | 0.696 | S | S | * | * | S | Bend | trans | -122 | 7 | -162.8 | -52.1 | -169.9 | -179.1 | 0 | 0 | 116.2 | | |
| 31 | K | 46.7 | Very low | 49.4 | Very low | 194 Ų | 194 | 138.7 Ų | 138.7 | 84% | 0.843 | 71% | 0.708 | S | S | * | * | S | Bend | trans | -112.6 | 8.6 | -175.6 | -88.4 | -176.3 | 176.5 | -179.2 | 0 | 117 | | |
| 32 | L | 51.5 | Low | 48 | Very low | 173 Ų | 173 | 145.2 Ų | 145.2 | 91% | 0.906 | 73% | 0.726 | S | S | * | * | S | Bend | trans | -130.3 | 9.5 | -176.6 | -82 | 162.8 | 0 | 0 | 0 | 115.7 | | |
| 33 | L | 50.5 | Low | 46.8 | Very low | 160 Ų | 160 | 148.3 Ų | 148.3 | 84% | 0.838 | 75% | 0.745 | S | S | * | * | S | Bend | trans | -125.5 | 117.5 | 171.5 | -74.4 | 156.8 | 0 | 0 | 0 | 108.1 | | |
| 34 | G | 42.9 | Very low | 46.4 | Very low | 62 Ų | 62 | 148.2 Ų | 148.2 | 64% | 0.639 | 75% | 0.752 | S | S | * | * | | | trans | -59.3 | 176.3 | -172.3 | 0 | 0 | 0 | 0 | 0 | 115.3 | L36 | G34-L36 PolarHBondContact O-N 2.94Š|
| 35 | P | 44.4 | Very low | 45.9 | Very low | 132 Ų | 132 | 149.1 Ų | 149.1 | 86% | 0.857 | 77% | 0.772 | S | S | * | * | | | trans | -65.3 | 90.9 | -167.9 | 25.7 | -32.5 | 0 | 0 | 0 | 111.6 | R37 | P35-R37 VanDerWaalsContact C-N 3.33Å; P35-R37 PolarHBondContact O-N 3.02Å |
| 36 | L | 46.7 | Very low | 45.3 | Very low | 149 Ų | 149 | 145.6 Ų | 145.6 | 78% | 0.78 | 77% | 0.772 | S | S | * | * | | | trans | -79.8 | 88.7 | 172.7 | -161.4 | 70.9 | 0 | 0 | 0 | 108.3 | G34 H38 | G34-L36 PolarHBondContact O-N 2.94Å; L36-H38 PolarHBondContact O-N 2.66Å; L36-H38 VanDerWaalsContact O-N 3.09Å |
| 37 | R | 44.2 | Very low | 45.1 | Very low | 237 Ų | 237 | 146.6 Ų | 146.6 | 89% | 0.894 | 78% | 0.777 | S | S | * | * | | | trans | -59.6 | 104 | 162.6 | -73.6 | -169.8 | 167.3 | 172.6 | -2.2 | 109.1 | P35 | P35-R37 VanDerWaalsContact C-N 3.33Å; P35-R37 PolarHBondContact O-N 3.02Å |
| 38 | H | 49.8 | Very low | 44.9 | Very low | 157 Ų | 157 | 144.1 Ų | 144.1 | 73% | 0.727 | 78% | 0.775 | S | S | * | * | | | trans | -160.9 | 139.9 | 163.4 | -98.6 | -77.7 | 0 | 0 | 0 | 106 | L36 | L36-H38 PolarHBondContact O-N 2.66Å; L36-H38 VanDerWaalsContact O-N 3.09Å |
| 39 | H | 47.1 | Very low | 45.2 | Very low | 162 Ų | 162 | 143.7 Ų | 143.7 | 75% | 0.75 | 78% | 0.783 | S | S | * | * | | | cis | -169.4 | 140.1 | -17 | -172 | 55.2 | 0 | 0 | 0 | 101.3 | | |
| 40 | D | 38.7 | Very low | 45.2 | Very low | 135 Ų | 135 | 146.3 Ų | 146.3 | 72% | 0.722 | 79% | 0.793 | S | S | * | * | | | trans | -42.6 | 141.2 | 175.2 | -62.4 | -77.8 | 0 | 0 | 0 | 112.9 | | |
| 41 | S | 45.3 | Very low | 45.1 | Very low | 116 Ų | 116 | 148.6 Ų | 148.6 | 81% | 0.811 | 80% | 0.8 | S | S | * | * | | | | 152.1 | 132.4 | 120.7 | -67.4 | 0 | 0 | 0 | 0 | 111.3 | | |
| 42 | R | 40.6 | Very low | 45.2 | Very low | 224 Ų | 224 | 148.3 Ų | 148.3 | 85% | 0.845 | 80% | 0.802 | S | S | * | * | | | trans | 123.1 | 81.2 | 144 | -161 | 165.9 | -110.6 | 166.6 | -6.6 | 114.6 | | |
| 43 | S | 37.6 | Very low | 45.3 | Very low | 108 Ų | 108 | 144.6 Ų | 144.6 | 76% | 0.755 | 79% | 0.788 | S | S | * | * | | | trans | -21.6 | 124.9 | 139.9 | -49.3 | 0 | 0 | 0 | 0 | 114.9 | | |
| 44 | H | 47.9 | Very low | 45.2 | Very low | 175 Ų | 175 | 142 Ų | 142 | 81% | 0.81 | 78% | 0.78 | S | S | * | * | | | trans | -169.5 | 98.6 | 141.9 | -77 | -47.5 | 0 | 0 | 0 | 104.3 | | |
| 45 | G | 42.8 | Very low | 45.3 | Very low | 85 Ų | 85 | 146.4 Ų | 146.4 | 88% | 0.876 | 79% | 0.79 | S | S | * | * | | | | 94.1 | 109.6 | 72.5 | 0 | 0 | 0 | 0 | 0 | 108.2 | | |
| 46 | G | 40.8 | Very low | 45.4 | Very low | 61 Ų | 61 | 143.6 Ų | 143.6 | 63% | 0.629 | 78% | 0.784 | S | S | * | * | | | trans | 135.3 | 113 | 162.5 | 0 | 0 | 0 | 0 | 0 | 116.1 | | |
| 47 | H | 46.1 | Very low | 45.5 | Very low | 182 Ų | 182 | 145.1 Ų | 145.1 | 84% | 0.843 | 79% | 0.787 | S | S | * | * | | | trans | 86.1 | 96.9 | 152 | -55 | -71.9 | 0 | 0 | 0 | 117.5 | | |
| 48 | H | 46.9 | Very low | 45.6 | Very low | 181 Ų | 181 | 146 Ų | 146 | 84% | 0.838 | 79% | 0.79 | S | S | * | * | | | | 73 | 112.4 | 86.6 | -115.6 | -67.4 | 0 | 0 | 0 | 113.1 | | |
| 49 | G | 45.2 | Very low | 45.4 | Very low | 74 Ų | 74 | 141.8 Ų | 141.8 | 76% | 0.763 | 79% | 0.789 | S | S | * | * | | | trans | 155.9 | 73.3 | 173.8 | 0 | 0 | 0 | 0 | 0 | 111.5 | | |
| 50 | D | 48.7 | Very low | 45.4 | Very low | 137 Ų | 137 | 140.2 Ų | 140.2 | 73% | 0.733 | 79% | 0.794 | S | S | * | * | | | trans | -49.3 | 128.2 | 176.1 | -55 | -75.4 | 0 | 0 | 0 | 112.8 | | |
| 51 | F | 43.4 | Very low | 45.6 | Very low | 216 Ų | 216 | 137 Ų | 137 | 95% | 0.947 | 79% | 0.792 | S | S | * | * | | | trans | -174.7 | 103.7 | 138.5 | -100.8 | -72.9 | 0 | 0 | 0 | 108.1 | | |
| 52 | H | 47.7 | Very low | 45.9 | Very low | 189 Ų | 189 | 140.3 Ų | 140.3 | 88% | 0.875 | 80% | 0.795 | S | S | * | * | | | trans | -91.9 | 157.8 | 175.9 | -140.4 | -112.8 | 0 | 0 | 0 | 110.7 | | |
| 53 | P | 53.2 | Low | 47.2 | Very low | 95 Ų | 95 | 134.9 Ų | 134.9 | 62% | 0.617 | 79% | 0.789 | S | S | * | * | | | trans | -103.4 | -173.1 | -158.5 | 45.2 | -34.3 | 0 | 0 | 0 | 111.5 | | |
| 54 | P | 48.8 | Very low | 48.6 | Very low | 104 Ų | 104 | 134.9 Ų | 134.9 | 68% | 0.675 | 79% | 0.786 | S | S | * | * | | | | -156.7 | 179.3 | 79.2 | 37.4 | -14.3 | 0 | 0 | 0 | 115.5 | | |
| 55 | N | 45.8 | Very low | 49.3 | Very low | 156 Ų | 156 | 132.6 Ų | 132.6 | 83% | 0.834 | 79% | 0.786 | S | S | * | * | | | trans | 74.4 | 106.3 | 158.5 | -67.1 | -20.3 | 0 | 0 | 0 | 119.6 | | |
| 56 | G | 45 | Very low | 50.1 | Low | 72 Ų | 72 | 134.1 Ų | 134.1 | 74% | 0.742 | 78% | 0.779 | S | S | * | * | | | trans | -160.9 | 64.8 | 168.1 | 0 | 0 | 0 | 0 | 0 | 113 | | |
| 57 | H | 50.3 | Low | 50.6 | Low | 182 Ų | 182 | 138.1 Ų | 138.1 | 84% | 0.843 | 79% | 0.785 | S | S | * | * | | | trans | 39.1 | 114.2 | 147.4 | -63.5 | -75.8 | 0 | 0 | 0 | 121.4 | | |
| 58 | R | 45.1 | Very low | 51 | Low | 254 Ų | 254 | 135.5 Ų | 135.5 | 96% | 0.958 | 77% | 0.773 | S | S | * | * | | | trans | -19.3 | 126.5 | 149.6 | -72.4 | 173.6 | 170.8 | 161.7 | -3.5 | 115.6 | | |
| 59 | G | 46.2 | Very low | 51.2 | Low | 69 Ų | 69 | 135.4 Ų | 135.4 | 71% | 0.711 | 77% | 0.771 | S | S | * | * | | | trans | -131.6 | 132 | 152.7 | 0 | 0 | 0 | 0 | 0 | 109.6 | | |
| 60 | P | 47.8 | Very low | 52 | Low | 129 Ų | 129 | 140.6 Ų | 140.6 | 84% | 0.838 | 77% | 0.768 | S | S | * | * | | | trans | -82.9 | 135.6 | -169.8 | 31.4 | -31.9 | 0 | 0 | 0 | 113 | | |
| 61 | G | 41.9 | Very low | 52.7 | Low | 67 Ų | 67 | 139.5 Ų | 139.5 | 69% | 0.691 | 77% | 0.769 | S | S | * | * | | | trans | 66.8 | 91.1 | 141.9 | 0 | 0 | 0 | 0 | 0 | 118.1 | | |
| 62 | H | 52.9 | Low | 52.9 | Low | 187 Ų | 187 | 135.9 Ų | 135.9 | 87% | 0.866 | 77% | 0.767 | S | S | * | * | | | trans | -117.9 | 112.1 | 148.6 | -76.7 | -64.6 | 0 | 0 | 0 | 108.8 | | |
| 63 | P | 68 | Low | 52.4 | Low | 110 Ų | 110 | 129.7 Ų | 129.7 | 71% | 0.714 | 75% | 0.754 | S | S | * | * | | | trans | -68.6 | 143.1 | 167.2 | 29.1 | -31 | 0 | 0 | 0 | 109.1 | | |
| 64 | P | 65 | Low | 52 | Low | 108 Ų | 108 | 134 Ų | 134 | 70% | 0.701 | 77% | 0.765 | S | S | * | * | | | trans | -62 | 151.1 | 174.2 | 27.4 | -33.2 | 0 | 0 | 0 | 110 | T66 | P64-T66 PolarHBondContact O-N 3.32Š|
| 65 | P | 63.5 | Low | 51.6 | Low | 126 Ų | 126 | 135.3 Ų | 135.3 | 82% | 0.818 | 77% | 0.774 | S | S | * | * | | | trans | -62.1 | 112.9 | -178 | 25.2 | -32.3 | 0 | 0 | 0 | 109.6 | L67 | P65-L67 PolarHBondContact O-N 2.95Š|
| 66 | T | 58.8 | Low | 51.2 | Low | 117 Ų | 117 | 130.9 Ų | 130.9 | 72% | 0.718 | 77% | 0.766 | S | S | * | * | | | trans | -64.8 | 104.1 | 170.7 | -42 | 0 | 0 | 0 | 0 | 107.7 | P64 H68 | P64-T66 PolarHBondContact O-N 3.32Å; T66-H68 VanDerWaalsContact C-N 3.28Å; T66-H68 PolarHBondContact O-N 3.24Å |
| 67 | L | 53.3 | Low | 51.4 | Low | 146 Ų | 146 | 133 Ų | 133 | 76% | 0.764 | 77% | 0.769 | S | S | * | * | | | trans | -66.1 | 91 | 168 | -95.2 | 163.3 | 0 | 0 | 0 | 108.2 | P65 F69 | P65-L67 PolarHBondContact O-N 2.95Å; L67-F69 HydrophobicContact CB-CD2 4.48Å; L67-F69 HydrophobicContact CB-CE2 4.35Å; L67-F69 HydrophobicContact CD2-CE2 4.3Å; L67-F69 PolarHBondContact O-N 2.96Å |
| 68 | H | 53.1 | Low | 51.7 | Low | 126 Ų | 126 | 129.9 Ų | 129.9 | 58% | 0.583 | 77% | 0.765 | S | S | * | * | | | trans | -78.1 | 98 | 173.5 | -121.2 | -98.6 | 0 | 0 | 0 | 108.6 | T66 Y70 | T66-H68 VanDerWaalsContact C-N 3.28Å; T66-H68 PolarHBondContact O-N 3.24Å; H68-Y70 HydrophobicContact CB-CD2 4.27Å; H68-Y70 HydrophobicContact CB-CE2 3.82Å; H68-Y70 AromaticContact CG-CE2 3.93Å; H68-Y70 AromaticContact ND1-CE1 3.95Å; H68-Y70 AromaticContact ND1-CE2 3.39Å; H68-Y70 WeakPolarHBondContact ND1-CE2 3.35Å; H68-Y70 AromaticContact ND1-CZ 3.31Å; H68-Y70 VanDerWaalsContact ND1-CZ 3.31Å; H68-Y70 PolarHBondContact ND1-OH 3.37Å; H68-Y70 PolarHBondContact O-N 2.93Å |
| 69 | F | 52.1 | Low | 52.1 | Low | 180 Ų | 180 | 123 Ų | 123 | 79% | 0.789 | 75% | 0.753 | S | S | * | * | | | trans | -80.2 | 106.6 | 166.2 | -82.5 | -88.8 | 0 | 0 | 0 | 108.5 | L67 | L67-F69 HydrophobicContact CB-CD2 4.48Å; L67-F69 HydrophobicContact CB-CE2 4.35Å; L67-F69 HydrophobicContact CD2-CE2 4.3Å; L67-F69 PolarHBondContact O-N 2.96Å |
| 70 | Y | 60.4 | Low | 52.2 | Low | 182 Ų | 182 | 126.8 Ų | 126.8 | 71% | 0.714 | 75% | 0.752 | S | S | * | * | | | trans | -84.4 | 126.1 | 168.8 | -73.6 | -87.8 | 0 | 0 | 0 | 109.2 | H68 | H68-Y70 HydrophobicContact CB-CD2 4.27Å; H68-Y70 HydrophobicContact CB-CE2 3.82Å; H68-Y70 AromaticContact CG-CE2 3.93Å; H68-Y70 AromaticContact ND1-CE1 3.95Å; H68-Y70 AromaticContact ND1-CE2 3.39Å; H68-Y70 WeakPolarHBondContact ND1-CE2 3.35Å; H68-Y70 AromaticContact ND1-CZ 3.31Å; H68-Y70 VanDerWaalsContact ND1-CZ 3.31Å; H68-Y70 PolarHBondContact ND1-OH 3.37Å; H68-Y70 PolarHBondContact O-N 2.93Å |
| 71 | P | 64.1 | Low | 52.2 | Low | 114 Ų | 114 | 127.7 Ų | 127.7 | 74% | 0.74 | 75% | 0.745 | S | S | * | * | | | trans | -65.2 | 141.7 | 172.1 | 27 | -32.2 | 0 | 0 | 0 | 109.8 | G73 | P71-G73 PolarHBondContact O-N 3.36Å; P71-G73 VanDerWaalsContact O-N 3.1Å |
| 72 | P | 47 | Very low | 52.5 | Low | 140 Ų | 140 | 132.6 Ų | 132.6 | 91% | 0.909 | 75% | 0.749 | S | S | * | * | S | Bend | trans | -76.3 | 103.9 | -177.4 | 26.8 | -25.7 | 0 | 0 | 0 | 109.4 | | |
| 73 | G | 37.7 | Very low | 52.1 | Low | 59 Ų | 59 | 129.6 Ų | 129.6 | 61% | 0.608 | 75% | 0.747 | S | S | * | * | | | trans | 168.9 | 89.5 | 173.5 | 0 | 0 | 0 | 0 | 0 | 112.9 | P71 | P71-G73 PolarHBondContact O-N 3.36Å; P71-G73 VanDerWaalsContact O-N 3.1Å |
| 74 | H | 44.7 | Very low | 50.8 | Low | 185 Ų | 185 | 128 Ų | 128 | 86% | 0.856 | 75% | 0.75 | S | S | * | * | | | | 170.2 | 111.4 | 127.3 | -93.1 | -64.8 | 0 | 0 | 0 | 109.6 | G76 | H74-G76 PolarHBondContact O-N 3.25Š|
| 75 | P | 40.6 | Very low | 49.9 | Very low | 133 Ų | 133 | 128.8 Ų | 128.8 | 86% | 0.864 | 76% | 0.755 | S | S | * | * | | | trans | -77.6 | 109.1 | 170.2 | 30.9 | -26.6 | 0 | 0 | 0 | 107.4 | | |
| 76 | G | 38.7 | Very low | 48.9 | Very low | 63 Ų | 63 | 129 Ų | 129 | 65% | 0.649 | 75% | 0.749 | S | S | * | * | | | trans | 179.9 | 102.1 | 179.6 | 0 | 0 | 0 | 0 | 0 | 114.9 | H74 | H74-G76 PolarHBondContact O-N 3.25Š|
| 77 | S | 49.1 | Very low | 48.4 | Very low | 115 Ų | 115 | 128.4 Ų | 128.4 | 80% | 0.804 | 75% | 0.748 | S | S | * | * | | | trans | 90.1 | 108.6 | 147 | -46.9 | 0 | 0 | 0 | 0 | 118.1 | | |
| 78 | P | 56.4 | Low | 48 | Very low | 118 Ų | 118 | 129.1 Ų | 129.1 | 77% | 0.766 | 75% | 0.747 | S | S | * | * | | | trans | -86.2 | 143.4 | 162.2 | 35.3 | -28.1 | 0 | 0 | 0 | 110.2 | | |
| 79 | P | 52.9 | Low | 47.4 | Very low | 109 Ų | 109 | 126.5 Ų | 126.5 | 71% | 0.708 | 75% | 0.754 | S | S | * | * | | | trans | -141.1 | 117.5 | 142.5 | 22.5 | -1.3 | 0 | 0 | 0 | 111.6 | | |
| 80 | H | 47.4 | Very low | 47.5 | Very low | 148 Ų | 148 | 126.2 Ų | 126.2 | 69% | 0.685 | 76% | 0.759 | S | S | * | * | | | | 88 | 117.1 | 83.3 | -80.3 | -63.4 | 0 | 0 | 0 | 113.6 | | |
| 81 | H | 47.9 | Very low | 46.9 | Very low | 148 Ų | 148 | 122.9 Ų | 122.9 | 69% | 0.685 | 76% | 0.76 | S | S | * | * | | | trans | 78.4 | 135.3 | 152.5 | -53.9 | -57 | 0 | 0 | 0 | 118.1 | | |
| 82 | H | 49.2 | Very low | 46.1 | Very low | 170 Ų | 170 | 122.2 Ų | 122.2 | 79% | 0.787 | 76% | 0.756 | S | S | * | * | | | cis | -148.8 | 147.1 | 21 | -87.5 | -77 | 0 | 0 | 0 | 111.8 | | |
| 83 | P | 44 | Very low | 46 | Very low | 125 Ų | 125 | 125.2 Ų | 125.2 | 81% | 0.812 | 76% | 0.757 | S | S | * | * | | | trans | -88.7 | 146 | 169.6 | 35 | -29.1 | 0 | 0 | 0 | 111.4 | | |
| 84 | G | 42.1 | Very low | 46.2 | Very low | 76 Ų | 76 | 130.6 Ų | 130.6 | 78% | 0.784 | 77% | 0.771 | S | S | * | * | | | trans | -158.4 | 113.3 | -178.1 | 0 | 0 | 0 | 0 | 0 | 114.1 | | |
| 85 | P | 44.3 | Very low | 46.4 | Very low | 125 Ų | 125 | 128.1 Ų | 128.1 | 81% | 0.812 | 77% | 0.771 | S | S | * | * | | | trans | -100.2 | 159.2 | -170 | 38.1 | -31.9 | 0 | 0 | 0 | 112.7 | | |
| 86 | N | 44 | Very low | 46.5 | Very low | 129 Ų | 129 | 125.3 Ų | 125.3 | 69% | 0.69 | 77% | 0.767 | S | S | * | * | | | trans | -159.1 | 134.3 | 135.4 | -141.4 | 5.6 | 0 | 0 | 0 | 114.1 | H88 | N86-H88 PolarHBondContact ND2-CD2 3.01Å; N86-H88 PolarHBondContact ND2-NE2 3.31Å; N86-H88 PolarHBondContact OD1-NE2 3.14Å |
| 87 | P | 46.5 | Very low | 46.8 | Very low | 106 Ų | 106 | 128.5 Ų | 128.5 | 69% | 0.688 | 78% | 0.776 | S | S | * | * | | | trans | -105.5 | 98.1 | -178.4 | 33.5 | -15.7 | 0 | 0 | 0 | 111.1 | | |
| 88 | H | 45.3 | Very low | 46.7 | Very low | 161 Ų | 161 | 129.4 Ų | 129.4 | 75% | 0.745 | 78% | 0.776 | S | S | * | * | | | trans | -150.3 | 122.3 | 171.9 | -58.4 | -64.3 | 0 | 0 | 0 | 107.7 | N86 | N86-H88 PolarHBondContact ND2-CD2 3.01Å; N86-H88 PolarHBondContact ND2-NE2 3.31Å; N86-H88 PolarHBondContact OD1-NE2 3.14Å |
| 89 | G | 41.1 | Very low | 46.3 | Very low | 71 Ų | 71 | 128.7 Ų | 128.7 | 73% | 0.732 | 77% | 0.772 | S | S | * | * | | | cis | -176.7 | 145.9 | 0.9 | 0 | 0 | 0 | 0 | 0 | 109.6 | | |
| 90 | L | 53.4 | Low | 45.9 | Very low | 173 Ų | 173 | 133 Ų | 133 | 91% | 0.906 | 78% | 0.782 | S | S | * | * | | | trans | 67.4 | 117.3 | 146.7 | -63.2 | 164 | 0 | 0 | 0 | 121.9 | | |
| 91 | P | 49.2 | Very low | 45.7 | Very low | 113 Ų | 113 | 131.4 Ų | 131.4 | 73% | 0.734 | 79% | 0.787 | S | S | * | * | | | trans | -91.8 | -165.7 | 152.9 | 40.7 | -30.2 | 0 | 0 | 0 | 109.3 | | |
| 92 | P | 47.2 | Very low | 46.1 | Very low | 100 Ų | 100 | 129.8 Ų | 129.8 | 65% | 0.649 | 79% | 0.79 | S | S | * | * | | | cis | -134.8 | 152.8 | -8.9 | 38.3 | -20.3 | 0 | 0 | 0 | 114.8 | | |
| 93 | H | 44 | Very low | 45.9 | Very low | 202 Ų | 202 | 126.6 Ų | 126.6 | 94% | 0.935 | 79% | 0.785 | S | S | * | * | | | trans | -144.8 | 108 | 162 | -62.3 | -64.2 | 0 | 0 | 0 | 113.1 | | |
| 94 | L | 42.7 | Very low | 46.5 | Very low | 172 Ų | 172 | 128.4 Ų | 128.4 | 90% | 0.901 | 78% | 0.782 | S | S | * | * | | | trans | -110.2 | 144.9 | 153.7 | -81.5 | 166.6 | 0 | 0 | 0 | 106 | | |
| 95 | P | 48.4 | Very low | 46.9 | Very low | 133 Ų | 133 | 133.9 Ų | 133.9 | 86% | 0.864 | 79% | 0.787 | S | S | * | * | | | | -158.8 | 150.8 | 82.2 | 36.4 | -14.1 | 0 | 0 | 0 | 119 | | |
| 96 | G | 41.9 | Very low | 47.1 | Very low | 74 Ų | 74 | 137.2 Ų | 137.2 | 76% | 0.763 | 79% | 0.791 | S | S | * | * | | | trans | 91 | 162.4 | 140.6 | 0 | 0 | 0 | 0 | 0 | 120.4 | | |
| 97 | P | 45.8 | Very low | 47.8 | Very low | 130 Ų | 130 | 136.8 Ų | 136.8 | 84% | 0.844 | 80% | 0.795 | S | S | * | * | | | cis | -126.6 | 156.2 | -17.9 | 36.9 | -19.4 | 0 | 0 | 0 | 115.1 | | |
| 98 | V | 46.7 | Very low | 47.7 | Very low | 134 Ų | 134 | 134.8 Ų | 134.8 | 81% | 0.812 | 79% | 0.794 | S | S | * | * | | | trans | -100.7 | 168.8 | 165.2 | 167.8 | 0 | 0 | 0 | 0 | 107.3 | | |
| 99 | P | 47.4 | Very low | 47.9 | Very low | 104 Ų | 104 | 137 Ų | 137 | 68% | 0.675 | 80% | 0.804 | S | S | * | * | | | cis | -127.3 | 165.9 | -17.2 | 28 | -7.8 | 0 | 0 | 0 | 114.4 | | |
| 100 | H | 44.9 | Very low | 47.9 | Very low | 199 Ų | 199 | 137 Ų | 137 | 92% | 0.921 | 80% | 0.804 | S | S | * | * | | | trans | -127.6 | 118.5 | 155.6 | -72 | -56.9 | 0 | 0 | 0 | 110.9 | | |
| 101 | S | 44.4 | Very low | 47.5 | Very low | 114 Ų | 114 | 137.4 Ų | 137.4 | 80% | 0.797 | 81% | 0.807 | S | S | * | * | | | trans | -151.4 | 162 | 163.1 | -66.2 | 0 | 0 | 0 | 0 | 107.7 | | |
| 102 | P | 55.1 | Low | 47.5 | Very low | 114 Ų | 114 | 141.6 Ų | 141.6 | 74% | 0.74 | 82% | 0.816 | S | S | * | * | | | | -127.7 | -169.6 | -51.3 | 35.7 | -17.4 | 0 | 0 | 0 | 110.3 | | |
| 103 | P | 46.5 | Very low | 47.2 | Very low | 104 Ų | 104 | 139.9 Ų | 139.9 | 68% | 0.675 | 82% | 0.817 | S | S | * | * | | | | -147.6 | 149 | 109.8 | 25.1 | -3.5 | 0 | 0 | 0 | 116.8 | | |
| 104 | H | 54.9 | Low | 47.5 | Very low | 163 Ų | 163 | 135.3 Ų | 135.3 | 76% | 0.755 | 81% | 0.805 | S | S | * | * | | | trans | 35.7 | 121.5 | 141.6 | -51 | -60.5 | 0 | 0 | 0 | 120.8 | | |
| 105 | H | 51.3 | Low | 47.6 | Very low | 191 Ų | 191 | 136.4 Ų | 136.4 | 88% | 0.884 | 80% | 0.803 | S | S | * | * | | | trans | -157.1 | 112.1 | 135.1 | -93.6 | 7.1 | 0 | 0 | 0 | 110.5 | | |
| 106 | H | 48.9 | Very low | 47.4 | Very low | 194 Ų | 194 | 137.8 Ų | 137.8 | 90% | 0.898 | 80% | 0.803 | S | S | * | * | | | trans | -105.9 | 118.3 | 162.5 | -78.8 | -75.9 | 0 | 0 | 0 | 108.3 | | |
| 107 | P | 58 | Low | 47.8 | Very low | 121 Ų | 121 | 139.5 Ų | 139.5 | 79% | 0.786 | 80% | 0.803 | S | S | * | * | | | trans | -91.9 | 123.2 | 149.5 | 27 | -14.3 | 0 | 0 | 0 | 106.8 | | |
| 108 | G | 44.5 | Very low | 47.9 | Very low | 64 Ų | 64 | 143.8 Ų | 143.8 | 66% | 0.66 | 80% | 0.802 | S | S | * | * | | | | 96 | 89.7 | 57.3 | 0 | 0 | 0 | 0 | 0 | 108.8 | | |
| 109 | H | 50.7 | Low | 47.9 | Very low | 206 Ų | 206 | 145.6 Ų | 145.6 | 95% | 0.954 | 80% | 0.801 | S | S | * | * | | | trans | 34.7 | 130.1 | 150.6 | -66.2 | -88.6 | 0 | 0 | 0 | 121.3 | | |
| 110 | G | 40 | Very low | 47.8 | Very low | 71 Ų | 71 | 147.6 Ų | 147.6 | 73% | 0.732 | 81% | 0.807 | S | S | * | * | | | trans | 140.5 | 105.5 | 138.4 | 0 | 0 | 0 | 0 | 0 | 114.5 | | |
| 111 | L | 45.9 | Very low | 47.9 | Very low | 183 Ų | 183 | 147 Ų | 147 | 96% | 0.958 | 80% | 0.804 | S | S | * | * | | | | 178.4 | 87.3 | 126 | -90.2 | 161.6 | 0 | 0 | 0 | 108.2 | | |
| 112 | H | 48.7 | Very low | 48.3 | Very low | 200 Ų | 200 | 153 Ų | 153 | 93% | 0.926 | 81% | 0.811 | S | S | * | * | | | trans | -87.4 | 131.7 | 165 | -113 | -105.9 | 0 | 0 | 0 | 108.5 | | |
| 113 | G | 41.4 | Very low | 47.8 | Very low | 65 Ų | 65 | 151 Ų | 151 | 67% | 0.67 | 81% | 0.81 | S | S | * | * | | | trans | 81.2 | 144.2 | 156.2 | 0 | 0 | 0 | 0 | 0 | 116.6 | | |
| 114 | P | 49 | Very low | 47.8 | Very low | 106 Ų | 106 | 152.1 Ų | 152.1 | 69% | 0.688 | 82% | 0.817 | S | S | * | * | S | Bend | | -129.2 | 173.7 | 66.5 | 25.5 | -6.2 | 0 | 0 | 0 | 112.8 | | |
| 115 | F | 46.3 | Very low | 47.2 | Very low | 194 Ų | 194 | 156.3 Ų | 156.3 | 85% | 0.851 | 83% | 0.827 | S | S | * | * | | | trans | 93.6 | 52.2 | 176.6 | -44.9 | -66.7 | 0 | 0 | 0 | 116.2 | | |
| 116 | D | 43.3 | Very low | 47 | Very low | 163 Ų | 163 | 152.5 Ų | 152.5 | 87% | 0.872 | 82% | 0.821 | S | S | * | * | | | trans | -73.1 | 116.1 | 137.6 | -96.1 | -51 | 0 | 0 | 0 | 108.7 | | |
| 117 | S | 49.7 | Very low | 47 | Very low | 109 Ų | 109 | 151.8 Ų | 151.8 | 76% | 0.762 | 82% | 0.818 | S | S | * | * | | | trans | -159.2 | 90.9 | 158 | -75.4 | 0 | 0 | 0 | 0 | 109.6 | | |
| 118 | R | 48.2 | Very low | 46.2 | Very low | 220 Ų | 220 | 154.9 Ų | 154.9 | 83% | 0.83 | 82% | 0.822 | S | S | * | * | | | | 17 | 125.9 | 126.3 | -58.1 | 179.8 | -174.5 | 164.5 | 2.3 | 115.4 | | |
| 119 | H | 47.7 | Very low | 46.4 | Very low | 172 Ų | 172 | 159.3 Ų | 159.3 | 80% | 0.796 | 83% | 0.825 | S | S | * | * | | | | 171 | 115.5 | 110 | -91.8 | 70.4 | 0 | 0 | 0 | 108.5 | | |
| 120 | D | 44.5 | Very low | 46.5 | Very low | 147 Ų | 147 | 154.9 Ų | 154.9 | 79% | 0.786 | 81% | 0.814 | S | S | * | * | | | trans | -48.6 | 141.6 | 156.1 | -56 | -83.4 | 0 | 0 | 0 | 110 | | |
| 121 | H | 48.1 | Very low | 47.2 | Very low | 185 Ų | 185 | 157.4 Ų | 157.4 | 86% | 0.856 | 81% | 0.807 | S | S | * | * | | | trans | -174.9 | 132.6 | 134.2 | -102.3 | 67.4 | 0 | 0 | 0 | 110.9 | | |
| 122 | Y | 50.9 | Low | 47.5 | Very low | 242 Ų | 242 | 156.4 Ų | 156.4 | 95% | 0.949 | 80% | 0.803 | S | S | * | * | | | trans | -52.3 | 143.6 | 175.9 | -79.6 | -108.9 | 0 | 0 | 0 | 114.1 | | |
| 123 | G | 44.8 | Very low | 48 | Very low | 70 Ų | 70 | 154.3 Ų | 154.3 | 72% | 0.722 | 79% | 0.793 | S | S | * | * | | | trans | -173.7 | 119.1 | 164.6 | 0 | 0 | 0 | 0 | 0 | 112.4 | | |
| 124 | P | 47.2 | Very low | 48.8 | Very low | 128 Ų | 128 | 154.2 Ų | 154.2 | 83% | 0.831 | 78% | 0.782 | S | S | * | * | | | trans | -91.8 | 150 | -166.2 | 35.7 | -33.5 | 0 | 0 | 0 | 114.5 | | |
| 125 | R | 41.5 | Very low | 49.4 | Very low | 252 Ų | 252 | 153.3 Ų | 153.3 | 95% | 0.951 | 78% | 0.776 | S | S | * | * | | | trans | 52.7 | 102.9 | 141.3 | -138.9 | 179.4 | -161.9 | -175.9 | 4 | 117.7 | | |
| 126 | S | 47.6 | Very low | 50.2 | Low | 110 Ų | 110 | 147.7 Ų | 147.7 | 77% | 0.769 | 76% | 0.761 | S | S | * | * | | | trans | -140 | 105.3 | 155.6 | 51.8 | 0 | 0 | 0 | 0 | 111.6 | | |
| 127 | H | 48.8 | Very low | 51.1 | Low | 180 Ų | 180 | 142.7 Ų | 142.7 | 83% | 0.833 | 74% | 0.736 | S | S | * | * | | | trans | 55.6 | 107.7 | 147.6 | -62.3 | -50 | 0 | 0 | 0 | 120.6 | H129 | H127-H129 PolarHBondContact O-N 2.72Š|
| 128 | H | 41.8 | Very low | 51.5 | Low | 186 Ų | 186 | 141.9 Ų | 141.9 | 86% | 0.861 | 73% | 0.73 | S | S | * | * | | | trans | -38.4 | 118.3 | 144.7 | -78.7 | 1.3 | 0 | 0 | 0 | 111.5 | | |
| 129 | H | 49.1 | Very low | 52.2 | Low | 157 Ų | 157 | 135.4 Ų | 135.4 | 73% | 0.727 | 71% | 0.711 | S | S | * | * | | | trans | -108.6 | 109 | 152.3 | -131.6 | 61.2 | 0 | 0 | 0 | 105.5 | H127 H131 | H127-H129 PolarHBondContact O-N 2.72Å; H129-H131 VanDerWaalsContact C-N 3.27Å; H129-H131 AromaticContact CD2-ND1 3.94Å; H129-H131 PolarHBondContact O-N 3.48Å |
| 130 | P | 53.2 | Low | 53 | Low | 112 Ų | 112 | 130.3 Ų | 130.3 | 73% | 0.727 | 71% | 0.705 | S | S | * | * | | | trans | -67.7 | 98.7 | 163.7 | 27.5 | -26.4 | 0 | 0 | 0 | 105.5 | D132 | P130-D132 PolarHBondContact O-N 3.39Å; P130-D132 VanDerWaalsContact O-N 3.14Å |
| 131 | H | 54.1 | Low | 53.5 | Low | 125 Ų | 125 | 127.6 Ų | 127.6 | 58% | 0.579 | 69% | 0.694 | S | S | * | * | | | trans | -61.5 | 115.4 | 161.3 | -89.6 | 4.9 | 0 | 0 | 0 | 106.4 | H129 H133 | H129-H131 VanDerWaalsContact C-N 3.27Å; H129-H131 AromaticContact CD2-ND1 3.94Å; H129-H131 PolarHBondContact O-N 3.48Å; H131-H133 AromaticContact CD2-CE1 3.78Å; H131-H133 PolarHBondContact O-N 2.91Å |
| 132 | D | 52.3 | Low | 53.8 | Low | 162 Ų | 162 | 121.5 Ų | 121.5 | 87% | 0.866 | 68% | 0.681 | S | S | * | * | | | trans | -56.2 | 84.2 | 155.8 | -74.1 | -42.8 | 0 | 0 | 0 | 107.2 | P130 S134 | P130-D132 PolarHBondContact O-N 3.39Å; P130-D132 VanDerWaalsContact O-N 3.14Å; D132-S134 PolarHBondContact O-N 3.26Å |
| 133 | H | 58.7 | Low | 53.6 | Low | 156 Ų | 156 | 115 Ų | 115 | 72% | 0.722 | 67% | 0.671 | S | S | * | * | | | trans | -76.7 | 78.3 | 174.2 | -80.1 | -50.5 | 0 | 0 | 0 | 107.6 | H131 | H131-H133 AromaticContact CD2-CE1 3.78Å; H131-H133 PolarHBondContact O-N 2.91Å |
| 134 | S | 57.4 | Low | 54 | Low | 62 Ų | 62 | 115.4 Ų | 115.4 | 43% | 0.434 | 68% | 0.676 | S | S | . | * | | | trans | -51.9 | 123.4 | 158.6 | -95.8 | 0 | 0 | 0 | 0 | 108.2 | D132 S136 L154 | D132-S134 PolarHBondContact O-N 3.26Å; S134-S136 PolarHBondContact O-N 2.95Å; S134-L154 WeakPolarHBondContact CB-O 3.29Å; S134-L154 PolarHBondContact OG-O 3.31Å |
| 135 | P | 62.6 | Low | 54.4 | Low | 87 Ų | 87 | 120 Ų | 120 | 57% | 0.565 | 68% | 0.676 | S | S | * | * | | | trans | -63.2 | 113.2 | 177.5 | 23.3 | -28.4 | 0 | 0 | 0 | 108.5 | L154 | P135-L154 HydrophobicContact CG-CB 4.21Å; P135-L154 PolarHBondContact O-N 3.2Å |
| 136 | S | 62.7 | Low | 55 | Low | 76 Ų | 76 | 116.4 Ų | 116.4 | 53% | 0.531 | 67% | 0.67 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -103.5 | 132.2 | 174 | 60.8 | 0 | 0 | 0 | 0 | 110.1 | S134 L152 | S134-S136 PolarHBondContact O-N 2.95Å; S136-L152 WeakPolarHBondContact CA-O 3.39Å |
| 137 | V | 61.4 | Low | 55 | Low | 59 Ų | 59 | 113.9 Ų | 113.9 | 36% | 0.358 | 66% | 0.661 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -112.9 | 123.2 | 171.1 | -177.8 | 0 | 0 | 0 | 0 | 107.6 | F8 I139 L152 | F8-V137 HydrophobicContact CZ-CG2 4.39Å; V137-I139 HydrophobicContact CG1-CG1 4.29Å; V137-L152 PolarHBondContact N-O 3.37Å; V137-L152 PolarHBondContact O-N 3.23Å; V137-L152 VanDerWaalsContact O-N 3.16Å |
| 138 | S | 58.6 | Low | 55.5 | Low | 91 Ų | 91 | 108.8 Ų | 108.8 | 64% | 0.636 | 65% | 0.65 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -106.1 | 126.7 | 174.9 | 59.9 | 0 | 0 | 0 | 0 | 109.8 | | |
| 139 | I | 64.4 | Low | 56.4 | Low | 84 Ų | 84 | 102.5 Ų | 102.5 | 43% | 0.431 | 64% | 0.636 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -118.3 | 114.9 | 173 | -55.4 | 173.9 | 0 | 0 | 0 | 107.3 | V137 V141 L150 | V137-I139 HydrophobicContact CG1-CG1 4.29Å; I139-V141 HydrophobicContact CG2-CG2 4.16Å; I139-L150 PolarHBondContact N-O 3.4Å; I139-L150 PolarHBondContact O-N 2.94Å |
| 140 | G | 63.4 | Low | 57 | Low | 66 Ų | 66 | 101.7 Ų | 101.7 | 68% | 0.68 | 64% | 0.636 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -88.4 | 117.8 | 172.5 | 0 | 0 | 0 | 0 | 0 | 110.3 | | |
| 141 | V | 55.9 | Low | 57 | Low | 89 Ų | 89 | 101.2 Ų | 101.2 | 54% | 0.539 | 63% | 0.631 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -112 | 107.6 | 170.3 | -175.8 | 0 | 0 | 0 | 0 | 107.8 | I139 A148 | I139-V141 HydrophobicContact CG2-CG2 4.16Å; V141-A148 PolarHBondContact N-O 3.46Å; V141-A148 PolarHBondContact O-N 3.43Å |
| 142 | G | 53.8 | Low | 57.2 | Low | 57 Ų | 57 | 100.3 Ų | 100.3 | 59% | 0.588 | 63% | 0.63 | S | S | * | * | | | trans | -150.8 | 128.1 | -178.2 | 0 | 0 | 0 | 0 | 0 | 113.3 | | |
| 143 | S | 46.6 | Very low | 57.7 | Low | 105 Ų | 105 | 102.4 Ų | 102.4 | 73% | 0.734 | 63% | 0.626 | S | S | * | * | | | trans | -105 | 112.2 | 169.3 | 163.6 | 0 | 0 | 0 | 0 | 108.3 | R145 | S143-R145 VanDerWaalsContact C-N 3.29Å; S143-R145 PolarHBondContact O-N 3.41Å |
| 144 | G | 52.5 | Low | 57.6 | Low | 80 Ų | 80 | 101 Ų | 101 | 83% | 0.825 | 62% | 0.623 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 73 | -45.2 | 156.7 | 0 | 0 | 0 | 0 | 0 | 118.6 | | |
| 145 | R | 56.2 | Low | 57.6 | Low | 225 Ų | 225 | 102.9 Ų | 102.9 | 85% | 0.849 | 63% | 0.632 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -148.2 | -14.1 | -173.1 | -67 | -169.1 | 172.9 | -151.7 | -3.6 | 117 | S143 | S143-R145 VanDerWaalsContact C-N 3.29Å; S143-R145 PolarHBondContact O-N 3.41Å |
| 146 | H | 53.5 | Low | 57.3 | Low | 175 Ų | 175 | 103.7 Ų | 103.7 | 81% | 0.81 | 64% | 0.636 | S | S | * | * | | | trans | -145.3 | 69 | -177.8 | -62.5 | -63.6 | 0 | 0 | 0 | 111.8 | A148 | H146-A148 PolarHBondContact O-N 2.92Š|
| 147 | G | 49.2 | Very low | 57 | Low | 57 Ų | 57 | 105.3 Ų | 105.3 | 59% | 0.588 | 64% | 0.642 | S | S | * | * | | | trans | -75 | 113.9 | 174.5 | 0 | 0 | 0 | 0 | 0 | 111.7 | | |
| 148 | A | 58.7 | Low | 56.8 | Low | 73 Ų | 73 | 108 Ų | 108 | 60% | 0.603 | 66% | 0.658 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -88.4 | 113.1 | 167.6 | 0 | 0 | 0 | 0 | 0 | 108.1 | V141 H146 | V141-A148 PolarHBondContact N-O 3.46Å; V141-A148 PolarHBondContact O-N 3.43Å; H146-A148 PolarHBondContact O-N 2.92Å |
| 149 | G | 60.8 | Low | 56.7 | Low | 54 Ų | 54 | 109.1 Ų | 109.1 | 56% | 0.557 | 66% | 0.66 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -86.6 | 135.9 | 171.4 | 0 | 0 | 0 | 0 | 0 | 110.6 | | |
| 150 | L | 61.8 | Low | 56.1 | Low | 141 Ų | 141 | 110.7 Ų | 110.7 | 74% | 0.738 | 68% | 0.675 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -103.9 | 130.6 | 168.6 | -66.8 | 169.8 | 0 | 0 | 0 | 108.3 | I139 | I139-L150 PolarHBondContact N-O 3.4Å; I139-L150 PolarHBondContact O-N 2.94Å |
| 151 | T | 53.4 | Low | 55.6 | Low | 102 Ų | 102 | 113.9 Ų | 113.9 | 63% | 0.626 | 68% | 0.675 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -113.1 | 121.7 | 174.7 | -56.9 | 0 | 0 | 0 | 0 | 108.4 | | |
| 152 | L | 56.4 | Low | 55.6 | Low | 106 Ų | 106 | 115.8 Ų | 115.8 | 56% | 0.555 | 69% | 0.685 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -104.8 | 128.8 | 171.2 | -166.6 | 71.4 | 0 | 0 | 0 | 108.7 | S136 V137 L154 | S136-L152 WeakPolarHBondContact CA-O 3.39Å; V137-L152 PolarHBondContact N-O 3.37Å; V137-L152 PolarHBondContact O-N 3.23Å; V137-L152 VanDerWaalsContact O-N 3.16Å; L152-L154 HydrophobicContact CD2-CD1 3.95Å; L152-L154 HydrophobicContact CG-CD1 4.11Å |
| 153 | R | 63.2 | Low | 55.8 | Low | 205 Ų | 205 | 120.8 Ų | 120.8 | 77% | 0.774 | 69% | 0.693 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -105 | 127.3 | 172.1 | -56.3 | -177.3 | 99.8 | -173.2 | 4.8 | 107.6 | | |
| 154 | L | 56.9 | Low | 56.6 | Low | 126 Ų | 126 | 122.2 Ų | 122.2 | 66% | 0.66 | 69% | 0.689 | S | S | * | * | | | trans | -103.4 | 0 | 176.3 | -75.8 | 84.7 | 0 | 0 | 0 | 111.6 | S134 P135 L152 | S134-L154 WeakPolarHBondContact CB-O 3.29Å; S134-L154 PolarHBondContact OG-O 3.31Å; P135-L154 HydrophobicContact CG-CB 4.21Å; P135-L154 PolarHBondContact O-N 3.2Å; L152-L154 HydrophobicContact CD2-CD1 3.95Å; L152-L154 HydrophobicContact CG-CD1 4.11Å |