| 1 | M | 32.2 | Very low | 38.5 | Very low | 123 Ų | 123 | 144.3 Ų | 144.3 | 61% | 0.606 | 70% | 0.7 | S | S | * | * | | | | 0 | 115.5 | 0 | -170.5 | 171.9 | 174.5 | 0 | 0 | 107.8 | Y3 | M1-Y3 HydrophobicContact CE-CD1 4.41Å; M1-Y3 HydrophobicContact CB-CE2 4.4Å; M1-Y3 PolarHBondContact SD-OH 2.88Å; M1-Y3 HydrophobicContact SD-CE2 4.11Å; M1-Y3 HydrophobicContact SD-CE1 4.34Å; M1-Y3 HydrophobicContact CG-CE2 3.88Å; M1-Y3 HydrophobicContact CE-CE2 4.23Å; M1-Y3 VanDerWaalsContact CE-CE1 3.4Å; M1-Y3 HydrophobicContact CE-CE1 3.4Å; M1-Y3 WeakPolarHBondContact CE-OH 3.38Å |
| 2 | I | 34.3 | Very low | 38.2 | Very low | 97 Ų | 97 | 142.7 Ų | 142.7 | 50% | 0.497 | 70% | 0.697 | S | S | . | * | | | trans | -104.2 | 133.9 | -179.6 | -57.3 | 173.5 | 0 | 0 | 0 | 107.5 | Y4 F23 | I2-Y4 HydrophobicContact CB-CE2 4.09Å; I2-Y4 HydrophobicContact CG2-CD2 4.19Å; I2-Y4 HydrophobicContact CG2-CE1 3.97Å; I2-Y4 HydrophobicContact CG2-CE2 3.58Å; I2-Y4 VanDerWaalsContact CG2-CZ 3.45Å; I2-F23 HydrophobicContact CD1-CE2 4.35Å; I2-F23 HydrophobicContact CD1-CZ 3.84Å |
| 3 | Y | 36.2 | Very low | 38.1 | Very low | 143 Ų | 143 | 147.8 Ų | 147.8 | 56% | 0.561 | 70% | 0.704 | S | S | * | * | | | trans | -111.6 | 129.1 | 176.3 | -60.9 | -94.2 | 0 | 0 | 0 | 108.4 | M1 A14 | M1-Y3 HydrophobicContact CE-CD1 4.41Å; M1-Y3 HydrophobicContact CB-CE2 4.4Å; M1-Y3 PolarHBondContact SD-OH 2.88Å; M1-Y3 HydrophobicContact SD-CE2 4.11Å; M1-Y3 HydrophobicContact SD-CE1 4.34Å; M1-Y3 HydrophobicContact CG-CE2 3.88Å; M1-Y3 HydrophobicContact CE-CE2 4.23Å; M1-Y3 VanDerWaalsContact CE-CE1 3.4Å; M1-Y3 HydrophobicContact CE-CE1 3.4Å; M1-Y3 WeakPolarHBondContact CE-OH 3.38Å; Y3-A14 HydrophobicContact CD1-CB 4.16Å; Y3-A14 HydrophobicContact CE1-CB 3.97Å |
| 4 | Y | 41.6 | Very low | 37.9 | Very low | 129 Ų | 129 | 142.6 Ų | 142.6 | 51% | 0.506 | 70% | 0.699 | S | S | . | * | | | trans | -108.4 | 138 | 175.6 | -58.7 | -88.4 | 0 | 0 | 0 | 109.5 | I2 | I2-Y4 HydrophobicContact CB-CE2 4.09Å; I2-Y4 HydrophobicContact CG2-CD2 4.19Å; I2-Y4 HydrophobicContact CG2-CE1 3.97Å; I2-Y4 HydrophobicContact CG2-CE2 3.58Å; I2-Y4 VanDerWaalsContact CG2-CZ 3.45Å |
| 5 | L | 40.3 | Very low | 38 | Very low | 161 Ų | 161 | 140.5 Ų | 140.5 | 84% | 0.843 | 69% | 0.69 | S | S | * | * | | | trans | -104.8 | 105.4 | 171.3 | -96.2 | 152.7 | 0 | 0 | 0 | 107.7 | | |
| 6 | D | 41 | Very low | 38 | Very low | 126 Ų | 126 | 136.9 Ų | 136.9 | 67% | 0.674 | 68% | 0.683 | S | S | * | * | | | trans | -73.4 | 135 | 172.8 | -175.6 | 18.3 | 0 | 0 | 0 | 110.2 | K8 | D6-K8 PolarHBondContact O-N 3.06Š|
| 7 | K | 43.8 | Very low | 38.1 | Very low | 199 Ų | 199 | 135.5 Ų | 135.5 | 87% | 0.865 | 68% | 0.678 | S | S | * | * | S | Bend | trans | -71.6 | 6.7 | -177.8 | -81.2 | -176.3 | 177.1 | 174.2 | 0 | 113.4 | | |
| 8 | K | 42.5 | Very low | 38.2 | Very low | 165 Ų | 165 | 133.7 Ų | 133.7 | 72% | 0.717 | 68% | 0.677 | S | S | * | * | S | Bend | trans | -120.5 | 67.3 | 179.2 | -68.9 | -175 | 178.3 | 175.3 | 0 | 112.3 | D6 T10 | D6-K8 PolarHBondContact O-N 3.06Å; K8-T10 VanDerWaalsContact C-N 3.31Å; K8-T10 PolarHBondContact O-N 2.73Å |
| 9 | N | 39.9 | Very low | 38.1 | Very low | 166 Ų | 166 | 138.1 Ų | 138.1 | 89% | 0.888 | 69% | 0.687 | S | S | * | * | S | Bend | trans | 49.8 | 35.3 | 136.9 | -141.2 | 17 | 0 | 0 | 0 | 118.5 | | |
| 10 | T | 38 | Very low | 38 | Very low | 98 Ų | 98 | 135 Ų | 135 | 60% | 0.601 | 68% | 0.678 | S | S | * | * | | | trans | -147.2 | 116.5 | 164.6 | -29.5 | 0 | 0 | 0 | 0 | 108 | K8 N12 | K8-T10 VanDerWaalsContact C-N 3.31Å; K8-T10 PolarHBondContact O-N 2.73Å; T10-N12 WeakPolarHBondContact CB-ND2 3.46Å; T10-N12 WeakPolarHBondContact CG2-ND2 3.07Å; T10-N12 PolarHBondContact O-N 2.86Å |
| 11 | L | 33.5 | Very low | 37.9 | Very low | 180 Ų | 180 | 136.8 Ų | 136.8 | 94% | 0.942 | 69% | 0.69 | S | S | * | * | | | trans | -70.3 | 64.8 | -178.2 | -147.9 | 148.8 | 0 | 0 | 0 | 109.2 | R13 | L11-R13 PolarHBondContact O-N 2.63Š|
| 12 | N | 35.5 | Very low | 38 | Very low | 125 Ų | 125 | 133.7 Ų | 133.7 | 67% | 0.668 | 68% | 0.681 | S | S | * | * | | | trans | -97.5 | 96.3 | -171.7 | -78 | -19.2 | 0 | 0 | 0 | 109.2 | T10 | T10-N12 WeakPolarHBondContact CB-ND2 3.46Å; T10-N12 WeakPolarHBondContact CG2-ND2 3.07Å; T10-N12 PolarHBondContact O-N 2.86Å |
| 13 | R | 36.1 | Very low | 38.1 | Very low | 209 Ų | 209 | 134.9 Ų | 134.9 | 79% | 0.789 | 68% | 0.683 | S | S | * | * | | | trans | 63.1 | 102.4 | 145.8 | -134.6 | 173.9 | -171.9 | 178.3 | 1.5 | 114.6 | L11 I15 | L11-R13 PolarHBondContact O-N 2.63Å; R13-I15 HydrophobicContact CB-CG1 4.19Å; R13-I15 PolarHBondContact O-N 3.41Å; R13-I15 HydrophobicContact CG-CG1 4.29Å |
| 14 | A | 35.8 | Very low | 37.9 | Very low | 76 Ų | 76 | 137.3 Ų | 137.3 | 63% | 0.628 | 69% | 0.692 | S | S | * | * | | | trans | -58.8 | 102.3 | 156.6 | 0 | 0 | 0 | 0 | 0 | 108.3 | Y3 | Y3-A14 HydrophobicContact CD1-CB 4.16Å; Y3-A14 HydrophobicContact CE1-CB 3.97Å |
| 15 | I | 39.8 | Very low | 37.6 | Very low | 110 Ų | 110 | 137.3 Ų | 137.3 | 56% | 0.564 | 70% | 0.701 | S | S | * | * | | | trans | -94.5 | 114.8 | 172.8 | -61 | 171.9 | 0 | 0 | 0 | 106.1 | R13 L17 | R13-I15 HydrophobicContact CB-CG1 4.19Å; R13-I15 PolarHBondContact O-N 3.41Å; R13-I15 HydrophobicContact CG-CG1 4.29Å; I15-L17 HydrophobicContact CG2-CD2 4.02Å; I15-L17 HydrophobicContact CG2-CG 4.06Å; I15-L17 PolarHBondContact O-N 2.73Å |
| 16 | S | 37.9 | Very low | 37.4 | Very low | 83 Ų | 83 | 138.8 Ų | 138.8 | 58% | 0.58 | 70% | 0.695 | S | S | * | * | | | trans | -72.1 | 102.7 | 163.4 | -175.4 | 0 | 0 | 0 | 0 | 107 | | |
| 17 | L | 39.6 | Very low | 37.4 | Very low | 114 Ų | 114 | 136.5 Ų | 136.5 | 60% | 0.597 | 68% | 0.682 | S | S | * | * | | | trans | -82.3 | 124.9 | 168.9 | -73.4 | 170.2 | 0 | 0 | 0 | 108.2 | I15 W26 | I15-L17 HydrophobicContact CG2-CD2 4.02Å; I15-L17 HydrophobicContact CG2-CG 4.06Å; I15-L17 PolarHBondContact O-N 2.73Å; L17-W26 HydrophobicContact CD1-CZ3 4.29Å |
| 18 | P | 38.8 | Very low | 37 | Very low | 102 Ų | 102 | 134.5 Ų | 134.5 | 66% | 0.662 | 68% | 0.681 | S | S | * | * | | | trans | -61 | 143.6 | 169.5 | 26.3 | -31.3 | 0 | 0 | 0 | 108.7 | S20 | P18-S20 VanDerWaalsContact C-N 3.26Å; P18-S20 PolarHBondContact O-N 3.5Å |
| 19 | Y | 37.8 | Very low | 36.9 | Very low | 218 Ų | 218 | 130.7 Ų | 130.7 | 86% | 0.855 | 68% | 0.68 | S | S | * | * | | | trans | -53.9 | 89.4 | 172.9 | -74.4 | -94.9 | 0 | 0 | 0 | 109.5 | | |
| 20 | S | 35.1 | Very low | 36.7 | Very low | 75 Ų | 75 | 125.9 Ų | 125.9 | 52% | 0.524 | 66% | 0.66 | S | S | . | * | | | trans | -104.6 | 135.6 | 167.5 | 62.8 | 0 | 0 | 0 | 0 | 107.1 | P18 S22 | P18-S20 VanDerWaalsContact C-N 3.26Å; P18-S20 PolarHBondContact O-N 3.5Å; S20-S22 PolarHBondContact O-N 3.1Å |
| 21 | N | 35.8 | Very low | 36.5 | Very low | 174 Ų | 174 | 131 Ų | 131 | 93% | 0.93 | 68% | 0.677 | S | S | * | * | S | Bend | trans | -64.8 | 19.4 | -171.4 | -78.9 | -15.8 | 0 | 0 | 0 | 114.8 | | |
| 22 | S | 33.8 | Very low | 36.7 | Very low | 57 Ų | 57 | 127 Ų | 127 | 40% | 0.399 | 65% | 0.653 | S | S | . | * | | | trans | -101.7 | 30.7 | 178.1 | 62.5 | 0 | 0 | 0 | 0 | 112.6 | S20 Y24 D25 | S20-S22 PolarHBondContact O-N 3.1Å; S22-Y24 PolarHBondContact O-N 2.94Å; S22-D25 PolarHBondContact O-N 3.42Å; S22-D25 VanDerWaalsContact O-N 3.1Å |
| 23 | F | 36.8 | Very low | 36.5 | Very low | 123 Ų | 123 | 126.9 Ų | 126.9 | 54% | 0.539 | 66% | 0.658 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -57.1 | -14.9 | 179.5 | -146.8 | -90.5 | 0 | 0 | 0 | 113.3 | I2 I27 | I2-F23 HydrophobicContact CD1-CE2 4.35Å; I2-F23 HydrophobicContact CD1-CZ 3.84Å; F23-I27 HydrophobicContact CD1-CD1 4.15Å; F23-I27 HydrophobicContact CE1-CD1 4.46Å; F23-I27 VanDerWaalsContact O-CD1 3.25Å; F23-I27 WeakPolarHBondContact O-CD1 3.41Å |
| 24 | Y | 32.1 | Very low | 36.6 | Very low | 194 Ų | 194 | 123.1 Ų | 123.1 | 76% | 0.761 | 65% | 0.647 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -88 | -22 | -179.8 | -73.5 | -81.1 | 0 | 0 | 0 | 114.5 | S22 W26 | S22-Y24 PolarHBondContact O-N 2.94Å; Y24-W26 PolarHBondContact O-N 2.94Å |
| 25 | D | 35.1 | Very low | 36.6 | Very low | 129 Ų | 129 | 128 Ų | 128 | 69% | 0.69 | 65% | 0.654 | S | S | * | * | S | Bend | trans | -85.9 | -10.7 | -173.1 | -67.2 | -29.3 | 0 | 0 | 0 | 113.9 | S22 | S22-D25 PolarHBondContact O-N 3.42Å; S22-D25 VanDerWaalsContact O-N 3.1Å |
| 26 | W | 35.9 | Very low | 36.5 | Very low | 191 Ų | 191 | 130.8 Ų | 130.8 | 72% | 0.723 | 66% | 0.663 | S | S | * | * | S | Bend | trans | -103.9 | -7.9 | -179 | -122.4 | 39.2 | 0 | 0 | 0 | 114.1 | L17 Y24 D28 | L17-W26 HydrophobicContact CD1-CZ3 4.29Å; Y24-W26 PolarHBondContact O-N 2.94Å; W26-D28 VanDerWaalsContact C-N 3.28Å |
| 27 | I | 41.1 | Very low | 36.3 | Very low | 79 Ų | 79 | 132 Ų | 132 | 41% | 0.405 | 67% | 0.666 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -79.1 | -16 | 178.9 | -68.5 | 175.1 | 0 | 0 | 0 | 111.3 | F23 F34 | F23-I27 HydrophobicContact CD1-CD1 4.15Å; F23-I27 HydrophobicContact CE1-CD1 4.46Å; F23-I27 VanDerWaalsContact O-CD1 3.25Å; F23-I27 WeakPolarHBondContact O-CD1 3.41Å; I27-F34 HydrophobicContact CG2-CE2 4.09Å |
| 28 | D | 37 | Very low | 36.1 | Very low | 156 Ų | 156 | 132 Ų | 132 | 83% | 0.834 | 67% | 0.667 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -85.2 | -8.6 | -176 | -109.7 | -10.7 | 0 | 0 | 0 | 115.3 | W26 | W26-D28 VanDerWaalsContact C-N 3.28Š|
| 29 | A | 38.7 | Very low | 35.9 | Very low | 85 Ų | 85 | 135.9 Ų | 135.9 | 70% | 0.702 | 67% | 0.669 | S | S | * | * | S | Bend | trans | -94.6 | -10.6 | -167.2 | 0 | 0 | 0 | 0 | 0 | 116 | | |
| 30 | S | 36.3 | Very low | 36 | Very low | 66 Ų | 66 | 130.2 Ų | 130.2 | 46% | 0.462 | 66% | 0.659 | S | S | . | * | S | Bend | trans | -165.4 | 107.5 | 179 | 60.4 | 0 | 0 | 0 | 0 | 111.2 | Q32 | S30-Q32 PolarHBondContact O-N 3.32Å; S30-Q32 WeakPolarHBondContact O-CG 3.48Å |
| 31 | E | 33.1 | Very low | 36.3 | Very low | 206 Ų | 206 | 131.5 Ų | 131.5 | 96% | 0.963 | 67% | 0.666 | S | S | * | * | | | trans | 18.2 | 43 | 145.1 | -59 | -175.9 | 156 | 0 | 0 | 119.4 | T33 | E31-T33 PolarHBondContact O-N 3.32Š|
| 32 | Q | 38.4 | Very low | 36 | Very low | 94 Ų | 94 | 130 Ų | 130 | 44% | 0.439 | 66% | 0.656 | S | S | . | * | | | trans | -92.9 | 103.2 | 177 | -78.8 | -176.6 | 37.2 | 0 | 0 | 107.7 | S30 F34 | S30-Q32 PolarHBondContact O-N 3.32Å; S30-Q32 WeakPolarHBondContact O-CG 3.48Å; Q32-F34 HydrophobicContact CB-CD2 4Å; Q32-F34 HydrophobicContact CB-CE2 3.41Å; Q32-F34 VanDerWaalsContact CB-CE2 3.41Å; Q32-F34 HydrophobicContact CB-CZ 3.75Å; Q32-F34 WeakPolarHBondContact O-CD2 3.25Å; Q32-F34 PolarHBondContact O-N 2.78Å; Q32-F34 VanDerWaalsContact OE1-CZ 3.23Å; Q32-F34 VanDerWaalsContact C-N 3.26Å |
| 33 | T | 32.2 | Very low | 36.1 | Very low | 124 Ų | 124 | 132.6 Ų | 132.6 | 76% | 0.761 | 67% | 0.665 | S | S | * | * | | | trans | -62.6 | 88 | 166.8 | 25.7 | 0 | 0 | 0 | 0 | 109.2 | E31 F35 | E31-T33 PolarHBondContact O-N 3.32Å; T33-F35 PolarHBondContact O-N 3.41Å |
| 34 | F | 37.9 | Very low | 35.9 | Very low | 129 Ų | 129 | 131 Ų | 131 | 57% | 0.566 | 67% | 0.665 | S | S | * | * | | | trans | -77.2 | 107.8 | 169.2 | -66.9 | -79.5 | 0 | 0 | 0 | 108.9 | I27 Q32 K36 | I27-F34 HydrophobicContact CG2-CE2 4.09Å; Q32-F34 HydrophobicContact CB-CD2 4Å; Q32-F34 HydrophobicContact CB-CE2 3.41Å; Q32-F34 VanDerWaalsContact CB-CE2 3.41Å; Q32-F34 HydrophobicContact CB-CZ 3.75Å; Q32-F34 WeakPolarHBondContact O-CD2 3.25Å; Q32-F34 PolarHBondContact O-N 2.78Å; Q32-F34 VanDerWaalsContact OE1-CZ 3.23Å; Q32-F34 VanDerWaalsContact C-N 3.26Å; F34-K36 PolarHBondContact O-N 2.91Å |
| 35 | F | 36.2 | Very low | 35.8 | Very low | 179 Ų | 179 | 131.4 Ų | 131.4 | 79% | 0.785 | 67% | 0.67 | S | S | * | * | | | trans | -77.8 | 106.9 | 163.3 | -67.9 | -83.6 | 0 | 0 | 0 | 108.1 | T33 V37 | T33-F35 PolarHBondContact O-N 3.41Å; F35-V37 PolarHBondContact O-N 3.12Å |
| 36 | K | 36.5 | Very low | 35.6 | Very low | 169 Ų | 169 | 130.6 Ų | 130.6 | 74% | 0.735 | 67% | 0.666 | S | S | * | * | | | trans | -67.8 | 108 | 165.4 | -170.1 | -171.6 | -176.5 | -134.8 | 0 | 107.5 | F34 D38 | F34-K36 PolarHBondContact O-N 2.91Å; K36-D38 WeakPolarHBondContact CE-OD1 3.13Å; K36-D38 IonicContact NZ-OD2 3.82Å; K36-D38 PolarHBondContact NZ-OD1 2.78Å; K36-D38 IonicContact NZ-OD1 2.73Å |
| 37 | V | 34.7 | Very low | 35.4 | Very low | 108 Ų | 108 | 128.1 Ų | 128.1 | 66% | 0.655 | 67% | 0.667 | S | S | * | * | | | trans | -97.3 | 106.7 | 171.6 | -178.2 | 0 | 0 | 0 | 0 | 106.9 | F35 Y39 | F35-V37 PolarHBondContact O-N 3.12Å; V37-Y39 PolarHBondContact O-N 2.9Å |
| 38 | D | 35.9 | Very low | 35.3 | Very low | 114 Ų | 114 | 133.3 Ų | 133.3 | 61% | 0.61 | 69% | 0.687 | S | S | * | * | | | trans | -71.6 | 27.4 | -179.4 | -72.5 | -52.2 | 0 | 0 | 0 | 113.8 | K36 | K36-D38 WeakPolarHBondContact CE-OD1 3.13Å; K36-D38 IonicContact NZ-OD2 3.82Å; K36-D38 PolarHBondContact NZ-OD1 2.78Å; K36-D38 IonicContact NZ-OD1 2.73Å |
| 39 | Y | 33.2 | Very low | 35.3 | Very low | 184 Ų | 184 | 131.9 Ų | 131.9 | 72% | 0.722 | 68% | 0.679 | S | S | * | * | S | Bend | trans | -133 | 145.5 | -178 | -72.4 | -82.1 | 0 | 0 | 0 | 111.2 | V37 | V37-Y39 PolarHBondContact O-N 2.9Š|
| 40 | P | 39.9 | Very low | 35.3 | Very low | 98 Ų | 98 | 133.7 Ų | 133.7 | 64% | 0.636 | 68% | 0.676 | S | S | * | * | | | trans | -55.5 | 141.8 | -179.9 | 24.4 | -33.7 | 0 | 0 | 0 | 109.9 | I42 | P40-I42 VanDerWaalsContact C-N 3.34Å; P40-I42 PolarHBondContact O-N 2.76Å |
| 41 | P | 41.6 | Very low | 34.9 | Very low | 103 Ų | 103 | 139.8 Ų | 139.8 | 67% | 0.669 | 69% | 0.694 | S | S | * | * | | | trans | -65.4 | 91.9 | -173.4 | 25.9 | -33.3 | 0 | 0 | 0 | 110.4 | I43 | P41-I43 VanDerWaalsContact C-N 3.34Å; P41-I43 PolarHBondContact O-N 2.73Å |
| 42 | I | 30.7 | Very low | 34.9 | Very low | 142 Ų | 142 | 136 Ų | 136 | 73% | 0.728 | 68% | 0.68 | S | S | * | * | | | trans | -71.9 | 97.6 | 164.7 | -60.1 | 175.8 | 0 | 0 | 0 | 105.5 | P40 V44 | P40-I42 VanDerWaalsContact C-N 3.34Å; P40-I42 PolarHBondContact O-N 2.76Å; I42-V44 HydrophobicContact CG2-CG2 3.69Å; I42-V44 PolarHBondContact O-N 3.17Å |
| 43 | I | 35.7 | Very low | 34.5 | Very low | 112 Ų | 112 | 136.8 Ų | 136.8 | 57% | 0.574 | 70% | 0.696 | S | S | * | * | | | trans | -72.7 | 82.4 | 169.9 | -57.3 | 175.5 | 0 | 0 | 0 | 106.8 | P41 K45 Y64 | P41-I43 VanDerWaalsContact C-N 3.34Å; P41-I43 PolarHBondContact O-N 2.73Å; I43-K45 PolarHBondContact O-N 3.21Å; I43-Y64 HydrophobicContact CD1-CD2 3.65Å; I43-Y64 HydrophobicContact CD1-CE1 4.12Å; I43-Y64 HydrophobicContact CD1-CE2 3.98Å; I43-Y64 HydrophobicContact CD1-CG 3.6Å; I43-Y64 HydrophobicContact CD1-CD1 3.83Å |
| 44 | V | 30.8 | Very low | 34.5 | Very low | 89 Ų | 89 | 139.1 Ų | 139.1 | 54% | 0.539 | 70% | 0.704 | S | S | . | * | | | trans | -64.4 | 128.2 | 163.7 | -176.9 | 0 | 0 | 0 | 0 | 106.4 | I42 N46 | I42-V44 HydrophobicContact CG2-CG2 3.69Å; I42-V44 PolarHBondContact O-N 3.17Å; V44-N46 HydrophobicContact CG1-CB 4.45Å; V44-N46 PolarHBondContact O-N 2.73Å |
| 45 | K | 31.5 | Very low | 34.5 | Very low | 202 Ų | 202 | 141.4 Ų | 141.4 | 88% | 0.878 | 71% | 0.714 | S | S | * | * | | | trans | -60.7 | 63.2 | 173.5 | -167.1 | -174.6 | -175.8 | -178.7 | 0 | 110.6 | I43 | I43-K45 PolarHBondContact O-N 3.21Š|
| 46 | N | 30.7 | Very low | 34.3 | Very low | 112 Ų | 112 | 138.5 Ų | 138.5 | 60% | 0.599 | 71% | 0.713 | S | S | * | * | | | trans | -109.4 | 104.1 | 178.6 | -86.5 | -3.5 | 0 | 0 | 0 | 107.1 | V44 F48 | V44-N46 HydrophobicContact CG1-CB 4.45Å; V44-N46 PolarHBondContact O-N 2.73Å; N46-F48 WeakPolarHBondContact O-CD2 3.02Å; N46-F48 PolarHBondContact O-N 3.28Å |
| 47 | N | 31.4 | Very low | 34.3 | Very low | 140 Ų | 140 | 135.5 Ų | 135.5 | 75% | 0.749 | 71% | 0.712 | S | S | * | * | | | trans | -44 | 101.5 | 162.3 | -66 | -35.1 | 0 | 0 | 0 | 108.4 | L49 | N47-L49 PolarHBondContact O-N 3.25Š|
| 48 | F | 39.9 | Very low | 34.3 | Very low | 187 Ų | 187 | 137.9 Ų | 137.9 | 82% | 0.82 | 72% | 0.72 | S | S | * | * | | | trans | -69.7 | 83.6 | 167.7 | -83.1 | -83.7 | 0 | 0 | 0 | 107.2 | N46 L50 | N46-F48 WeakPolarHBondContact O-CD2 3.02Å; N46-F48 PolarHBondContact O-N 3.28Å; F48-L50 PolarHBondContact O-N 2.87Å |
| 49 | L | 36.7 | Very low | 34.3 | Very low | 127 Ų | 127 | 138.4 Ų | 138.4 | 67% | 0.665 | 72% | 0.723 | S | S | * | * | | | trans | -62.9 | 90 | 158.9 | -86 | 153.6 | 0 | 0 | 0 | 106.3 | N47 K51 | N47-L49 PolarHBondContact O-N 3.25Å; L49-K51 PolarHBondContact O-N 2.93Å |
| 50 | L | 37.5 | Very low | 34.4 | Very low | 123 Ų | 123 | 139.1 Ų | 139.1 | 64% | 0.644 | 73% | 0.725 | S | S | * | * | | | trans | -63.4 | 84.9 | 163.3 | -92.4 | 149.7 | 0 | 0 | 0 | 107.6 | F48 N52 L59 | F48-L50 PolarHBondContact O-N 2.87Å; L50-N52 PolarHBondContact O-N 2.67Å; L50-L59 HydrophobicContact CD1-CD1 4.36Å |
| 51 | K | 27.8 | Very low | 33.9 | Very low | 193 Ų | 193 | 141 Ų | 141 | 84% | 0.839 | 74% | 0.735 | S | S | * | * | | | trans | -70.7 | 76.3 | 160.4 | -83.2 | -174.5 | 174.2 | -179.9 | 0 | 107.5 | L49 | L49-K51 PolarHBondContact O-N 2.93Š|
| 52 | N | 34.2 | Very low | 33.4 | Very low | 126 Ų | 126 | 139.3 Ų | 139.3 | 67% | 0.674 | 73% | 0.726 | S | S | * | * | S | Bend | trans | -146.2 | 110.8 | 158.7 | -102.9 | -12.5 | 0 | 0 | 0 | 107.3 | L50 | L50-N52 PolarHBondContact O-N 2.67Š|
| 53 | S | 30.3 | Very low | 33.6 | Very low | 111 Ų | 111 | 142.2 Ų | 142.2 | 78% | 0.776 | 73% | 0.729 | S | S | * | * | S | Bend | trans | 72.8 | 83.7 | 178.9 | 69.3 | 0 | 0 | 0 | 0 | 117.4 | K55 | S53-K55 VanDerWaalsContact C-N 3.29Å; S53-K55 PolarHBondContact O-N 3.15Å |
| 54 | N | 31.6 | Very low | 33.8 | Very low | 173 Ų | 173 | 144.6 Ų | 144.6 | 93% | 0.925 | 73% | 0.732 | S | S | * | * | S | Bend | trans | 46.2 | 7.4 | 150.2 | -92.5 | 4.9 | 0 | 0 | 0 | 122.9 | | |
| 55 | K | 37 | Very low | 34 | Very low | 178 Ų | 178 | 148.1 Ų | 148.1 | 77% | 0.774 | 75% | 0.747 | S | S | * | * | | | trans | -147.5 | 127.4 | 174.1 | -63.5 | -177.2 | -176.6 | 174.3 | 0 | 111.7 | S53 C57 | S53-K55 VanDerWaalsContact C-N 3.29Å; S53-K55 PolarHBondContact O-N 3.15Å; K55-C57 PolarHBondContact O-N 2.99Å |
| 56 | P | 32.7 | Very low | 34.3 | Very low | 117 Ų | 117 | 144 Ų | 144 | 76% | 0.76 | 74% | 0.739 | S | S | * | * | | | trans | -76.8 | 117.5 | 177.2 | 29.8 | -31 | 0 | 0 | 0 | 110.2 | | |
| 57 | C | 36.7 | Very low | 34.6 | Very low | 106 Ų | 106 | 145.9 Ų | 145.9 | 72% | 0.716 | 75% | 0.748 | S | S | * | * | | | trans | -104.8 | 114.1 | 172.1 | -172.5 | 0 | 0 | 0 | 0 | 109.2 | K55 L59 | K55-C57 PolarHBondContact O-N 2.99Å; C57-L59 PolarHBondContact O-N 3.04Å; C57-L59 VanDerWaalsContact O-N 3.12Å |
| 58 | L | 34 | Very low | 34.9 | Very low | 158 Ų | 158 | 146.3 Ų | 146.3 | 83% | 0.827 | 75% | 0.75 | S | S | * | * | | | trans | -64.8 | 102.9 | 168.7 | -101.6 | 103 | 0 | 0 | 0 | 108.6 | Y60 | L58-Y60 PolarHBondContact O-N 2.86Š|
| 59 | L | 35.9 | Very low | 34.8 | Very low | 126 Ų | 126 | 142.7 Ų | 142.7 | 66% | 0.66 | 74% | 0.743 | S | S | * | * | | | trans | -78.8 | 108.6 | 167.5 | -108.4 | 145.3 | 0 | 0 | 0 | 108.4 | L50 C57 T61 | L50-L59 HydrophobicContact CD1-CD1 4.36Å; C57-L59 PolarHBondContact O-N 3.04Å; C57-L59 VanDerWaalsContact O-N 3.12Å; L59-T61 PolarHBondContact O-N 2.75Å |
| 60 | Y | 34.9 | Very low | 35 | Very low | 198 Ų | 198 | 142.3 Ų | 142.3 | 78% | 0.776 | 75% | 0.746 | S | S | * | * | | | trans | -46.7 | 116.9 | -175.1 | -98.3 | -108.2 | 0 | 0 | 0 | 112.8 | L58 S62 | L58-Y60 PolarHBondContact O-N 2.86Å; Y60-S62 VanDerWaalsContact C-N 3.34Å; Y60-S62 PolarHBondContact O-N 3.41Å |
| 61 | T | 31 | Very low | 34.8 | Very low | 137 Ų | 137 | 144.4 Ų | 144.4 | 84% | 0.84 | 76% | 0.757 | S | S | * | * | | | trans | -62.7 | 87.1 | 161.3 | 45.4 | 0 | 0 | 0 | 0 | 109.7 | L59 | L59-T61 PolarHBondContact O-N 2.75Š|
| 62 | S | 29.7 | Very low | 35.4 | Very low | 69 Ų | 69 | 143.5 Ų | 143.5 | 48% | 0.483 | 78% | 0.775 | S | S | . | * | | | trans | -161 | 39.5 | 175.6 | 59.5 | 0 | 0 | 0 | 0 | 115.8 | Y60 | Y60-S62 VanDerWaalsContact C-N 3.34Å; Y60-S62 PolarHBondContact O-N 3.41Å |
| 63 | Y | 35.8 | Very low | 35.4 | Very low | 203 Ų | 203 | 144.4 Ų | 144.4 | 80% | 0.796 | 78% | 0.78 | S | S | * | * | S | Bend | trans | -152.7 | 67 | 167 | -85.2 | -76.3 | 0 | 0 | 0 | 112.3 | | |
| 64 | Y | 39.1 | Very low | 35.7 | Very low | 162 Ų | 162 | 146.2 Ų | 146.2 | 64% | 0.635 | 78% | 0.78 | S | S | * | * | S | Bend | trans | -151.6 | 8.7 | 161.6 | -117.5 | -81.8 | 0 | 0 | 0 | 115.1 | I43 | I43-Y64 HydrophobicContact CD1-CD2 3.65Å; I43-Y64 HydrophobicContact CD1-CE1 4.12Å; I43-Y64 HydrophobicContact CD1-CE2 3.98Å; I43-Y64 HydrophobicContact CD1-CG 3.6Å; I43-Y64 HydrophobicContact CD1-CD1 3.83Å |
| 65 | L | 35.4 | Very low | 35.9 | Very low | 162 Ų | 162 | 144.7 Ų | 144.7 | 85% | 0.848 | 77% | 0.772 | S | S | * | * | S | Bend | trans | -96.7 | 5.9 | -175.7 | -146.9 | 84.3 | 0 | 0 | 0 | 114.9 | | |
| 66 | T | 37.4 | Very low | 35.9 | Very low | 117 Ų | 117 | 142.7 Ų | 142.7 | 72% | 0.718 | 77% | 0.772 | S | S | * | * | S | Bend | trans | -123.8 | 1.5 | -169.9 | -31.2 | 0 | 0 | 0 | 0 | 114.5 | | |
| 67 | L | 38.8 | Very low | 36.1 | Very low | 151 Ų | 151 | 144.3 Ų | 144.3 | 79% | 0.791 | 77% | 0.773 | S | S | * | * | S | Bend | trans | -102.1 | -5.6 | 175.7 | -137 | 102.2 | 0 | 0 | 0 | 114 | | |
| 68 | L | 36.7 | Very low | 36 | Very low | 148 Ų | 148 | 146.9 Ų | 146.9 | 78% | 0.775 | 78% | 0.777 | S | S | * | * | S | Bend | trans | -102.2 | 1.1 | -176.6 | -112.6 | 143.5 | 0 | 0 | 0 | 113.8 | | |
| 69 | T | 38.4 | Very low | 36.2 | Very low | 111 Ų | 111 | 146.1 Ų | 146.1 | 68% | 0.681 | 77% | 0.773 | S | S | * | * | S | Bend | trans | -108.5 | 5.6 | 179 | 4.3 | 0 | 0 | 0 | 0 | 113.6 | | |
| 70 | V | 39.3 | Very low | 36.2 | Very low | 119 Ų | 119 | 147.6 Ų | 147.6 | 72% | 0.721 | 78% | 0.782 | S | S | * | * | S | Bend | trans | -116.6 | 2 | -175.8 | -176.6 | 0 | 0 | 0 | 0 | 112.7 | | |
| 71 | L | 33.8 | Very low | 36.3 | Very low | 168 Ų | 168 | 143.4 Ų | 143.4 | 88% | 0.88 | 78% | 0.782 | S | S | * | * | | | trans | -139.1 | 29 | -177.5 | -76.5 | 172.6 | 0 | 0 | 0 | 115.2 | | |
| 72 | S | 40.3 | Very low | 36.8 | Very low | 174 Ų | 174 | 144 Ų | 144 | 100% | 1.217 | 78% | 0.777 | S | S | * | * | | | trans | -125.5 | 0 | 165.1 | 77.1 | 0 | 0 | 0 | 0 | 111.7 | | |