| 1 | M | 53.3 | Low | 61.7 | Low | 217 Ų | 217 | 144.2 Ų | 144.2 | 100% | 1.069 | 77% | 0.774 | S | S | * | * | | | | 0 | 115.7 | 0 | 176.3 | 173.3 | 160.7 | 0 | 0 | 107.4 | I3 | M1-I3 HydrophobicContact CE-CG1 3.88Å; M1-I3 HydrophobicContact CE-CD1 4.05Å; M1-I3 HydrophobicContact CG-CG1 4.39Å |
| 2 | I | 55.8 | Low | 61.8 | Low | 169 Ų | 169 | 141.1 Ų | 141.1 | 87% | 0.867 | 77% | 0.772 | S | S | * | * | | | trans | -97.5 | 117.3 | 177.5 | -60.1 | 176.7 | 0 | 0 | 0 | 106.9 | | |
| 3 | I | 60.7 | Low | 61.6 | Low | 129 Ų | 129 | 134.7 Ų | 134.7 | 66% | 0.662 | 76% | 0.758 | S | S | * | * | | | trans | -92.8 | 99.4 | 175.6 | -59.6 | 173.4 | 0 | 0 | 0 | 106.7 | M1 T5 | M1-I3 HydrophobicContact CE-CG1 3.88Å; M1-I3 HydrophobicContact CE-CD1 4.05Å; M1-I3 HydrophobicContact CG-CG1 4.39Å; I3-T5 PolarHBondContact O-N 3.5Å |
| 4 | S | 59.6 | Low | 61.6 | Low | 102 Ų | 102 | 132.4 Ų | 132.4 | 71% | 0.713 | 76% | 0.755 | S | S | * | * | | | trans | -85.8 | 104.9 | 168.9 | 58.6 | 0 | 0 | 0 | 0 | 108.4 | | |
| 5 | T | 68.5 | Low | 61.5 | Low | 116 Ų | 116 | 128.3 Ų | 128.3 | 71% | 0.712 | 73% | 0.734 | S | S | * | * | | | trans | -68.3 | 131.1 | 166.9 | 44.7 | 0 | 0 | 0 | 0 | 108.4 | I3 Q7 | I3-T5 PolarHBondContact O-N 3.5Å; T5-Q7 PolarHBondContact O-N 3.08Å; T5-Q7 VanDerWaalsContact O-N 3.08Å |
| 6 | P | 63.3 | Low | 61.8 | Low | 122 Ų | 122 | 128.7 Ų | 128.7 | 79% | 0.792 | 73% | 0.732 | S | S | * | * | | | trans | -61.2 | 117.6 | 171 | -19 | 30.9 | 0 | 0 | 0 | 107.9 | R8 | P6-R8 VanDerWaalsContact C-N 3.35Å; P6-R8 PolarHBondContact O-N 3.06Å |
| 7 | Q | 67.1 | Low | 62.1 | Low | 183 Ų | 183 | 129.8 Ų | 129.8 | 86% | 0.855 | 73% | 0.733 | S | S | * | * | | | trans | -65.7 | 97.8 | 177.4 | -167.4 | 175.7 | -35.7 | 0 | 0 | 107.8 | T5 I9 | T5-Q7 PolarHBondContact O-N 3.08Å; T5-Q7 VanDerWaalsContact O-N 3.08Å; Q7-I9 PolarHBondContact O-N 2.85Å |
| 8 | R | 64.5 | Low | 62.2 | Low | 222 Ų | 222 | 126 Ų | 126 | 84% | 0.838 | 73% | 0.728 | S | S | * | * | | | trans | -68.4 | 106.5 | 176.5 | -170.8 | 176.7 | -175.5 | -95.2 | 1.8 | 107.2 | P6 A10 | P6-R8 VanDerWaalsContact C-N 3.35Å; P6-R8 PolarHBondContact O-N 3.06Å; R8-A10 PolarHBondContact O-N 3.37Å |
| 9 | I | 62.4 | Low | 62.3 | Low | 94 Ų | 94 | 127.3 Ų | 127.3 | 48% | 0.482 | 73% | 0.732 | S | S | . | * | | | trans | -53.7 | 103.9 | 173.1 | -68 | 155 | 0 | 0 | 0 | 107.1 | Q7 N11 V15 | Q7-I9 PolarHBondContact O-N 2.85Å; I9-N11 WeakPolarHBondContact CG2-O 3.43Å; I9-N11 PolarHBondContact O-N 2.87Å; I9-V15 HydrophobicContact CD1-CG2 4.16Å; I9-V15 HydrophobicContact CG2-CG2 3.94Å |
| 10 | A | 64.9 | Low | 62.2 | Low | 97 Ų | 97 | 125.3 Ų | 125.3 | 80% | 0.802 | 72% | 0.724 | S | S | * | * | S | Bend | trans | -76.2 | -4.6 | -172.3 | 0 | 0 | 0 | 0 | 0 | 112.7 | R8 | R8-A10 PolarHBondContact O-N 3.37Š|
| 11 | N | 58.7 | Low | 62.4 | Low | 135 Ų | 135 | 129 Ų | 129 | 72% | 0.722 | 73% | 0.727 | S | S | * | * | | | trans | -148.3 | 101.6 | 179.9 | -159.2 | 8.7 | 0 | 0 | 0 | 109.1 | I9 G13 | I9-N11 WeakPolarHBondContact CG2-O 3.43Å; I9-N11 PolarHBondContact O-N 2.87Å; N11-G13 PolarHBondContact O-N 2.92Å |
| 12 | S | 62.4 | Low | 62.9 | Low | 107 Ų | 107 | 124.2 Ų | 124.2 | 75% | 0.748 | 71% | 0.711 | S | S | * | * | | | trans | -76.7 | 46 | 175.6 | -54.5 | 0 | 0 | 0 | 0 | 111.2 | S14 | S12-S14 PolarHBondContact O-N 2.88Š|
| 13 | G | 59 | Low | 63.4 | Low | 58 Ų | 58 | 120.4 Ų | 120.4 | 60% | 0.598 | 70% | 0.696 | S | S | * | * | S | Bend | trans | -83.4 | 87.1 | 169.8 | 0 | 0 | 0 | 0 | 0 | 108.6 | N11 | N11-G13 PolarHBondContact O-N 2.92Š|
| 14 | S | 62.3 | Low | 64.1 | Low | 102 Ų | 102 | 118.3 Ų | 118.3 | 71% | 0.713 | 70% | 0.698 | S | S | * | * | | | trans | 53.3 | 71.4 | 175.9 | -66.4 | 0 | 0 | 0 | 0 | 114.3 | S12 L16 | S12-S14 PolarHBondContact O-N 2.88Å; S14-L16 VanDerWaalsContact C-N 3.3Å; S14-L16 PolarHBondContact O-N 2.97Å |
| 15 | V | 59.3 | Low | 64.6 | Low | 72 Ų | 72 | 118.9 Ų | 118.9 | 44% | 0.436 | 70% | 0.7 | S | S | . | * | | | trans | -69 | 95.3 | 159.4 | 175.2 | 0 | 0 | 0 | 0 | 107.2 | I9 I17 | I9-V15 HydrophobicContact CD1-CG2 4.16Å; I9-V15 HydrophobicContact CG2-CG2 3.94Å; V15-I17 HydrophobicContact CG1-CB 4.09Å; V15-I17 HydrophobicContact CG1-CD1 3.29Å; V15-I17 HydrophobicContact CG1-CG1 3.37Å; V15-I17 PolarHBondContact O-N 2.9Å |
| 16 | L | 66.9 | Low | 65 | Low | 134 Ų | 134 | 118 Ų | 118 | 70% | 0.702 | 70% | 0.704 | S | S | * | * | | | trans | -72.5 | 60.7 | 171.9 | -63.6 | 172.3 | 0 | 0 | 0 | 110.1 | S14 G18 | S14-L16 VanDerWaalsContact C-N 3.3Å; S14-L16 PolarHBondContact O-N 2.97Å; L16-G18 PolarHBondContact O-N 3.27Å |
| 17 | I | 67.1 | Low | 66 | Low | 147 Ų | 147 | 120.6 Ų | 120.6 | 75% | 0.754 | 71% | 0.708 | S | S | * | * | | | trans | -83.3 | 101.7 | 166 | -70.6 | 168.6 | 0 | 0 | 0 | 106.6 | V15 | V15-I17 HydrophobicContact CG1-CB 4.09Å; V15-I17 HydrophobicContact CG1-CD1 3.29Å; V15-I17 HydrophobicContact CG1-CG1 3.37Å; V15-I17 PolarHBondContact O-N 2.9Å |
| 18 | G | 63.2 | Low | 66.7 | Low | 62 Ų | 62 | 118.5 Ų | 118.5 | 64% | 0.639 | 71% | 0.707 | S | S | * | * | S | Bend | trans | 93.6 | 115.6 | 179 | 0 | 0 | 0 | 0 | 0 | 111.6 | L16 | L16-G18 PolarHBondContact O-N 3.27Š|
| 19 | N | 64.5 | Low | 67.6 | Low | 151 Ų | 151 | 113.8 Ų | 113.8 | 81% | 0.807 | 70% | 0.704 | S | S | * | * | | | trans | -27.1 | 137.3 | -174 | -65.9 | 12.8 | 0 | 0 | 0 | 115.9 | Y21 | N19-Y21 PolarHBondContact O-N 2.94Š|
| 20 | P | 61.1 | Low | 68.4 | Low | 87 Ų | 87 | 117.6 Ų | 117.6 | 57% | 0.565 | 72% | 0.719 | S | S | * | * | | | trans | -64.2 | 107 | 163.3 | 27.7 | -29.1 | 0 | 0 | 0 | 106.9 | T22 | P20-T22 VanDerWaalsContact C-N 3.28Å; P20-T22 PolarHBondContact O-N 2.88Å |
| 21 | Y | 66.4 | Low | 69.2 | Low | 203 Ų | 203 | 118.6 Ų | 118.6 | 80% | 0.796 | 72% | 0.716 | S | S | * | * | | | trans | -60.6 | 101.3 | 162.8 | -175.2 | -101.2 | 0 | 0 | 0 | 105.9 | N19 P23 | N19-Y21 PolarHBondContact O-N 2.94Å; Y21-P23 HydrophobicContact CD1-CB 4.24Å; Y21-P23 HydrophobicContact CD1-CG 4.34Å; Y21-P23 HydrophobicContact CE1-CB 3.76Å; Y21-P23 HydrophobicContact CE1-CG 4.32Å; Y21-P23 WeakPolarHBondContact O-CD 3.04Å |
| 22 | T | 62.7 | Low | 70 | Confident | 117 Ų | 117 | 119.5 Ų | 119.5 | 72% | 0.718 | 72% | 0.715 | S | S | * | * | | | trans | -87.1 | 96.7 | 167.9 | 42.6 | 0 | 0 | 0 | 0 | 106.2 | P20 A24 | P20-T22 VanDerWaalsContact C-N 3.28Å; P20-T22 PolarHBondContact O-N 2.88Å; T22-A24 PolarHBondContact O-N 3.23Å |
| 23 | P | 66.4 | Low | 70.7 | Confident | 88 Ų | 88 | 121.1 Ų | 121.1 | 57% | 0.571 | 71% | 0.714 | S | S | * | * | | | trans | -61.7 | 112.3 | 169.6 | 24.7 | -29.5 | 0 | 0 | 0 | 106.5 | Y21 | Y21-P23 HydrophobicContact CD1-CB 4.24Å; Y21-P23 HydrophobicContact CD1-CG 4.34Å; Y21-P23 HydrophobicContact CE1-CB 3.76Å; Y21-P23 HydrophobicContact CE1-CG 4.32Å; Y21-P23 WeakPolarHBondContact O-CD 3.04Å |
| 24 | A | 74.9 | Confident | 71.2 | Confident | 85 Ų | 85 | 122 Ų | 122 | 70% | 0.702 | 72% | 0.715 | S | S | * | * | | | trans | -55.9 | 131.4 | 164.9 | 0 | 0 | 0 | 0 | 0 | 107 | T22 A26 | T22-A24 PolarHBondContact O-N 3.23Å; A24-A26 PolarHBondContact O-N 3.09Å; A24-A26 VanDerWaalsContact O-N 3.09Å |
| 25 | P | 71.3 | Confident | 71.5 | Confident | 115 Ų | 115 | 125.7 Ų | 125.7 | 75% | 0.747 | 72% | 0.721 | S | S | * | * | | | trans | -59.3 | 120.5 | 179.6 | 20.5 | -29.1 | 0 | 0 | 0 | 109.1 | M27 | P25-M27 PolarHBondContact O-N 3.18Š|
| 26 | A | 75.9 | Confident | 72 | Confident | 97 Ų | 97 | 126.3 Ų | 126.3 | 80% | 0.802 | 73% | 0.734 | S | S | * | * | | | trans | -69.8 | 111.1 | 174.3 | 0 | 0 | 0 | 0 | 0 | 108.3 | A24 | A24-A26 PolarHBondContact O-N 3.09Å; A24-A26 VanDerWaalsContact O-N 3.09Å |
| 27 | M | 84.4 | Confident | 72 | Confident | 176 Ų | 176 | 125.3 Ų | 125.3 | 87% | 0.867 | 75% | 0.745 | S | S | * | * | | | trans | -78.8 | 125.7 | 175.4 | -66.1 | -173 | -71.1 | 0 | 0 | 109.5 | P25 | P25-M27 PolarHBondContact O-N 3.18Š|
| 28 | V | 81.9 | Confident | 72.1 | Confident | 139 Ų | 139 | 120.6 Ų | 120.6 | 84% | 0.842 | 73% | 0.733 | S | S | * | * | | | trans | -89.6 | 118.1 | 174.9 | 180 | 0 | 0 | 0 | 0 | 108.6 | | |
| 29 | T | 82.7 | Confident | 71.7 | Confident | 124 Ų | 124 | 133.5 Ų | 133.5 | 76% | 0.761 | 76% | 0.763 | S | S | * | * | | | trans | -91 | 108.9 | 171.7 | 54.4 | 0 | 0 | 0 | 0 | 109.5 | T31 | T29-T31 PolarHBondContact O-N 3.27Š|
| 30 | Q | 79.5 | Confident | 72.1 | Confident | 174 Ų | 174 | 132.7 Ų | 132.7 | 81% | 0.813 | 76% | 0.76 | S | S | * | * | | | trans | -83.9 | 106 | 171 | -178.6 | 176.2 | -13.9 | 0 | 0 | 109.3 | H32 | Q30-H32 PolarHBondContact O-N 3.43Š|
| 31 | T | 81.5 | Confident | 72.6 | Confident | 118 Ų | 118 | 135.1 Ų | 135.1 | 72% | 0.724 | 77% | 0.771 | S | S | * | * | | | trans | -77 | 106.3 | 168.6 | -52.1 | 0 | 0 | 0 | 0 | 108.3 | T29 I33 | T29-T31 PolarHBondContact O-N 3.27Å; T31-I33 PolarHBondContact O-N 3.18Å |
| 32 | H | 75.9 | Confident | 73 | Confident | 153 Ų | 153 | 131.3 Ų | 131.3 | 71% | 0.708 | 77% | 0.769 | S | S | * | * | | | trans | -71.6 | 106.6 | 166.7 | -179.1 | -96.1 | 0 | 0 | 0 | 108.2 | Q30 A34 | Q30-H32 PolarHBondContact O-N 3.43Å; H32-A34 PolarHBondContact O-N 3.25Å |
| 33 | I | 76.4 | Confident | 73.6 | Confident | 142 Ų | 142 | 132.1 Ų | 132.1 | 73% | 0.728 | 77% | 0.772 | S | S | * | * | | | trans | -70 | 114.5 | 166.8 | -60.1 | 173.6 | 0 | 0 | 0 | 105.4 | T31 E35 | T31-I33 PolarHBondContact O-N 3.18Å; I33-E35 PolarHBondContact O-N 3.24Å; I33-E35 VanDerWaalsContact O-N 3.07Å |
| 34 | A | 70.4 | Confident | 74 | Confident | 76 Ų | 76 | 134.9 Ų | 134.9 | 63% | 0.628 | 79% | 0.785 | S | S | * | * | | | trans | -58.9 | 115.9 | 170.1 | 0 | 0 | 0 | 0 | 0 | 107.5 | H32 A36 | H32-A34 PolarHBondContact O-N 3.25Å; A34-A36 PolarHBondContact O-N 3.07Å |
| 35 | E | 69.7 | Low | 74 | Confident | 179 Ų | 179 | 138.2 Ų | 138.2 | 84% | 0.836 | 79% | 0.79 | S | S | * | * | | | trans | -52.5 | 127.4 | 166.9 | -170.5 | -179.9 | -176.7 | 0 | 0 | 107.2 | I33 A37 | I33-E35 PolarHBondContact O-N 3.24Å; I33-E35 VanDerWaalsContact O-N 3.07Å; E35-A37 PolarHBondContact O-N 2.88Å |
| 36 | A | 68.6 | Low | 74.2 | Confident | 85 Ų | 85 | 139.9 Ų | 139.9 | 70% | 0.702 | 79% | 0.793 | S | S | * | * | | | trans | -60 | 105.7 | 178 | 0 | 0 | 0 | 0 | 0 | 107.7 | A34 G38 | A34-A36 PolarHBondContact O-N 3.07Å; A36-G38 VanDerWaalsContact C-N 3.29Å; A36-G38 PolarHBondContact O-N 2.87Å |
| 37 | A | 67.2 | Low | 74 | Confident | 113 Ų | 113 | 143.2 Ų | 143.2 | 93% | 0.934 | 79% | 0.793 | S | S | * | * | | | trans | -64.6 | 95.5 | 169 | 0 | 0 | 0 | 0 | 0 | 107.7 | E35 | E35-A37 PolarHBondContact O-N 2.88Š|
| 38 | G | 68.9 | Low | 73.2 | Confident | 48 Ų | 48 | 140.4 Ų | 140.4 | 50% | 0.495 | 79% | 0.786 | S | S | . | * | | | trans | 129.9 | 102.9 | 173.3 | 0 | 0 | 0 | 0 | 0 | 112.2 | A36 | A36-G38 VanDerWaalsContact C-N 3.29Å; A36-G38 PolarHBondContact O-N 2.87Å |
| 39 | W | 55.2 | Low | 72.4 | Confident | 334 Ų | 334 | 140.5 Ų | 140.5 | 100% | 1.265 | 78% | 0.781 | S | S | * | * | | | | -134 | 0 | 77.6 | -76.5 | 80.8 | 0 | 0 | 0 | 110.4 | | |