| 1 | V | 51.6 | Low | 61.9 | Low | 187 Ų | 187 | 145.5 Ų | 145.5 | 100% | 1.133 | 79% | 0.788 | S | S | * | * | | | | 0 | 111.2 | 0 | 179.1 | 0 | 0 | 0 | 0 | 107 | | |
| 2 | I | 48.7 | Very low | 62.1 | Low | 179 Ų | 179 | 146.9 Ų | 146.9 | 92% | 0.918 | 79% | 0.793 | S | S | * | * | | | trans | -113.9 | 104.6 | 167.5 | -59.8 | -172.5 | 0 | 0 | 0 | 105.9 | | |
| 3 | L | 61.2 | Low | 62.7 | Low | 155 Ų | 155 | 143.3 Ų | 143.3 | 81% | 0.812 | 79% | 0.786 | S | S | * | * | | | trans | -99.2 | 123.6 | 173.1 | 175.1 | 65.7 | 0 | 0 | 0 | 107.4 | | |
| 4 | A | 58.1 | Low | 62.9 | Low | 84 Ų | 84 | 146.3 Ų | 146.3 | 69% | 0.694 | 79% | 0.791 | S | S | * | * | | | | 165.4 | 104 | 123.8 | 0 | 0 | 0 | 0 | 0 | 108.9 | A6 | A4-A6 PolarHBondContact O-N 2.79Å; A4-A6 VanDerWaalsContact O-N 3.16Å |
| 5 | K | 62.2 | Low | 63.2 | Low | 193 Ų | 193 | 147.2 Ų | 147.2 | 84% | 0.839 | 79% | 0.788 | S | S | * | * | | | trans | -62.3 | 107.9 | 162.4 | -179.7 | -170.8 | 178 | -172.8 | 0 | 107.1 | S7 | K5-S7 PolarHBondContact O-N 3.03Å; K5-S7 VanDerWaalsContact O-N 3.09Å |
| 6 | A | 63.5 | Low | 63.6 | Low | 98 Ų | 98 | 146 Ų | 146 | 81% | 0.81 | 79% | 0.788 | S | S | * | * | | | trans | -77 | 92.3 | 167.6 | 0 | 0 | 0 | 0 | 0 | 107.9 | A4 Q8 | A4-A6 PolarHBondContact O-N 2.79Å; A4-A6 VanDerWaalsContact O-N 3.16Å; A6-Q8 PolarHBondContact O-N 3.12Å |
| 7 | S | 68.4 | Low | 64.2 | Low | 77 Ų | 77 | 147.7 Ų | 147.7 | 54% | 0.538 | 79% | 0.787 | S | S | . | * | | | trans | -72.4 | 105.2 | 164.9 | -165.4 | 0 | 0 | 0 | 0 | 107 | K5 E9 | K5-S7 PolarHBondContact O-N 3.03Å; K5-S7 VanDerWaalsContact O-N 3.09Å; S7-E9 PolarHBondContact OG-OE1 2.77Å |
| 8 | Q | 67 | Low | 64.6 | Low | 178 Ų | 178 | 146.3 Ų | 146.3 | 83% | 0.832 | 79% | 0.789 | S | S | * | * | | | trans | -108.6 | 86.2 | 168.4 | -172.2 | 163.7 | -10.4 | 0 | 0 | 108.1 | A6 H10 | A6-Q8 PolarHBondContact O-N 3.12Å; Q8-H10 PolarHBondContact O-N 3.5Å |
| 9 | E | 63.7 | Low | 65.1 | Low | 140 Ų | 140 | 144.7 Ų | 144.7 | 65% | 0.654 | 79% | 0.79 | S | S | * | * | | | trans | -74.3 | 108 | 167 | 47.1 | -156.7 | 76.8 | 0 | 0 | 108.5 | S7 | S7-E9 PolarHBondContact OG-OE1 2.77Š|
| 10 | H | 68.3 | Low | 65.5 | Low | 158 Ų | 158 | 141.9 Ų | 141.9 | 73% | 0.731 | 79% | 0.787 | S | S | * | * | | | trans | -87.5 | 111.3 | 173 | -170.7 | -89.5 | 0 | 0 | 0 | 108.3 | Q8 L12 | Q8-H10 PolarHBondContact O-N 3.5Å; H10-L12 PolarHBondContact O-N 2.62Å; H10-L12 VanDerWaalsContact O-N 3.13Å |
| 11 | H | 67.9 | Low | 66.1 | Low | 152 Ų | 152 | 139.7 Ų | 139.7 | 70% | 0.704 | 78% | 0.781 | S | S | * | * | | | trans | -53.4 | 117.2 | 173.9 | -65.5 | -87.4 | 0 | 0 | 0 | 109.6 | S13 | H11-S13 PolarHBondContact O-N 3.23Š|
| 12 | L | 65.1 | Low | 67.3 | Low | 162 Ų | 162 | 138.6 Ų | 138.6 | 85% | 0.848 | 77% | 0.768 | S | S | * | * | | | trans | -64.1 | 104.5 | 164.1 | -65.1 | 169.8 | 0 | 0 | 0 | 105.7 | H10 E14 | H10-L12 PolarHBondContact O-N 2.62Å; H10-L12 VanDerWaalsContact O-N 3.13Å; L12-E14 PolarHBondContact O-N 3.14Å; L12-E14 VanDerWaalsContact O-N 3.09Å |
| 13 | S | 69.8 | Low | 68.6 | Low | 100 Ų | 100 | 138.5 Ų | 138.5 | 70% | 0.699 | 76% | 0.761 | S | S | * | * | | | trans | -61.7 | 114.9 | 170.4 | 56.7 | 0 | 0 | 0 | 0 | 107.1 | H11 E15 | H11-S13 PolarHBondContact O-N 3.23Å; S13-E15 PolarHBondContact O-N 2.93Å |
| 14 | E | 65.6 | Low | 69.2 | Low | 185 Ų | 185 | 136.5 Ų | 136.5 | 86% | 0.864 | 76% | 0.761 | S | S | * | * | | | trans | -60.2 | 102.4 | 175 | -66.8 | 170.4 | 97.8 | 0 | 0 | 108.5 | L12 T16 | L12-E14 PolarHBondContact O-N 3.14Å; L12-E14 VanDerWaalsContact O-N 3.09Å; E14-T16 PolarHBondContact O-N 3.35Å |
| 15 | E | 67.7 | Low | 69.9 | Low | 160 Ų | 160 | 137.8 Ų | 137.8 | 75% | 0.748 | 77% | 0.765 | S | S | * | * | | | trans | -67.2 | 98.8 | 171.9 | -64.1 | 177.3 | 98.6 | 0 | 0 | 107.8 | S13 K17 | S13-E15 PolarHBondContact O-N 2.93Å; E15-K17 VanDerWaalsContact O-CG 3.27Å; E15-K17 WeakPolarHBondContact O-CG 3.36Å; E15-K17 PolarHBondContact O-N 3.13Å |
| 16 | T | 69.6 | Low | 70.4 | Confident | 128 Ų | 128 | 137.1 Ų | 137.1 | 79% | 0.785 | 76% | 0.764 | S | S | * | * | | | trans | -70.3 | 95.5 | 170.6 | 47.5 | 0 | 0 | 0 | 0 | 108.9 | E14 C18 | E14-T16 PolarHBondContact O-N 3.35Å; T16-C18 PolarHBondContact O-N 2.83Å; T16-C18 VanDerWaalsContact O-N 3.1Å |
| 17 | K | 73.8 | Confident | 70.6 | Confident | 175 Ų | 175 | 138.3 Ų | 138.3 | 76% | 0.761 | 77% | 0.765 | S | S | * | * | | | trans | -77.6 | 90.7 | 178.3 | -33.4 | 175.1 | -176 | 178.1 | 0 | 108.2 | E15 S19 | E15-K17 VanDerWaalsContact O-CG 3.27Å; E15-K17 WeakPolarHBondContact O-CG 3.36Å; E15-K17 PolarHBondContact O-N 3.13Å; K17-S19 PolarHBondContact O-N 2.93Å; K17-S19 VanDerWaalsContact O-N 3.07Å |
| 18 | C | 70.1 | Confident | 70.6 | Confident | 123 Ų | 123 | 139.7 Ų | 139.7 | 83% | 0.831 | 78% | 0.775 | S | S | * | * | | | trans | -71.4 | 101 | 166.8 | -68.1 | 0 | 0 | 0 | 0 | 108.1 | T16 A20 | T16-C18 PolarHBondContact O-N 2.83Å; T16-C18 VanDerWaalsContact O-N 3.1Å; C18-A20 PolarHBondContact O-N 3.31Å; C18-A20 VanDerWaalsContact O-N 3.16Å |
| 19 | S | 75.6 | Confident | 70.4 | Confident | 116 Ų | 116 | 138.7 Ų | 138.7 | 81% | 0.811 | 77% | 0.77 | S | S | * | * | | | trans | -63.7 | 111.4 | 172.4 | -52.3 | 0 | 0 | 0 | 0 | 109.1 | K17 S21 | K17-S19 PolarHBondContact O-N 2.93Å; K17-S19 VanDerWaalsContact O-N 3.07Å; S19-S21 PolarHBondContact O-N 3.14Å |
| 20 | A | 71.4 | Confident | 70.3 | Confident | 87 Ų | 87 | 139.7 Ų | 139.7 | 72% | 0.719 | 78% | 0.779 | S | S | * | * | | | trans | -69.9 | 129.6 | 171 | 0 | 0 | 0 | 0 | 0 | 109.2 | C18 L22 | C18-A20 PolarHBondContact O-N 3.31Å; C18-A20 VanDerWaalsContact O-N 3.16Å; A20-L22 PolarHBondContact O-N 2.97Å |
| 21 | S | 79.9 | Confident | 69.8 | Low | 96 Ų | 96 | 139.5 Ų | 139.5 | 67% | 0.671 | 78% | 0.779 | S | S | * | * | | | trans | -62.1 | 126.2 | 172.7 | 179.5 | 0 | 0 | 0 | 0 | 109.7 | S19 F23 | S19-S21 PolarHBondContact O-N 3.14Å; S21-F23 VanDerWaalsContact C-N 3.25Å; S21-F23 PolarHBondContact OG-N 3.1Å; S21-F23 PolarHBondContact OG-O 2.89Å; S21-F23 VanDerWaalsContact OG-O 3.05Å |
| 22 | L | 75.2 | Confident | 69.4 | Low | 165 Ų | 165 | 138.8 Ų | 138.8 | 86% | 0.864 | 78% | 0.78 | S | S | * | * | S | Bend | trans | -81.1 | -8.2 | 173.6 | -64.2 | 177 | 0 | 0 | 0 | 112.8 | A20 | A20-L22 PolarHBondContact O-N 2.97Š|
| 23 | F | 77.8 | Confident | 69.1 | Low | 176 Ų | 176 | 138.7 Ų | 138.7 | 77% | 0.772 | 78% | 0.78 | S | S | * | * | S | Bend | trans | -103.8 | 123.1 | -179.7 | -65.6 | -79 | 0 | 0 | 0 | 110 | S21 S25 | S21-F23 VanDerWaalsContact C-N 3.25Å; S21-F23 PolarHBondContact OG-N 3.1Å; S21-F23 PolarHBondContact OG-O 2.89Å; S21-F23 VanDerWaalsContact OG-O 3.05Å; F23-S25 PolarHBondContact O-N 3.2Å |
| 24 | S | 72.8 | Confident | 68.5 | Low | 114 Ų | 114 | 139.8 Ų | 139.8 | 80% | 0.797 | 78% | 0.782 | S | S | * | * | | | trans | -63.9 | 123.3 | 167.7 | -56.9 | 0 | 0 | 0 | 0 | 109.1 | Q26 | S24-Q26 PolarHBondContact O-N 2.87Å; S24-Q26 VanDerWaalsContact O-N 3.12Å |
| 25 | S | 72.1 | Confident | 68.1 | Low | 111 Ų | 111 | 135 Ų | 135 | 78% | 0.776 | 77% | 0.774 | S | S | * | * | | | trans | -61.9 | 112.9 | 166.5 | -45.5 | 0 | 0 | 0 | 0 | 107.6 | F23 C27 | F23-S25 PolarHBondContact O-N 3.2Å; S25-C27 PolarHBondContact O-N 2.95Å; S25-C27 VanDerWaalsContact O-N 3.1Å |
| 26 | Q | 73 | Confident | 67.6 | Low | 178 Ų | 178 | 133.3 Ų | 133.3 | 83% | 0.832 | 77% | 0.771 | S | S | * | * | | | trans | -73 | 102.9 | 169 | -72.2 | 172.5 | 47.2 | 0 | 0 | 106.8 | S24 S28 | S24-Q26 PolarHBondContact O-N 2.87Å; S24-Q26 VanDerWaalsContact O-N 3.12Å; Q26-S28 PolarHBondContact O-N 3.37Å |
| 27 | C | 67.3 | Low | 67 | Low | 123 Ų | 123 | 133.9 Ų | 133.9 | 83% | 0.831 | 77% | 0.774 | S | S | * | * | | | trans | -66.8 | 93.3 | 159.5 | -66.6 | 0 | 0 | 0 | 0 | 106.1 | S25 E29 | S25-C27 PolarHBondContact O-N 2.95Å; S25-C27 VanDerWaalsContact O-N 3.1Å; C27-E29 PolarHBondContact O-N 3.12Å |
| 28 | S | 68.4 | Low | 66.5 | Low | 106 Ų | 106 | 131.5 Ų | 131.5 | 74% | 0.741 | 77% | 0.77 | S | S | * | * | | | trans | -66.6 | 91.5 | 162 | -66 | 0 | 0 | 0 | 0 | 106.6 | Q26 L30 | Q26-S28 PolarHBondContact O-N 3.37Å; S28-L30 PolarHBondContact O-N 3.39Å |
| 29 | E | 62.8 | Low | 66 | Low | 157 Ų | 157 | 131.6 Ų | 131.6 | 73% | 0.734 | 77% | 0.767 | S | S | * | * | | | trans | -66.5 | 90.5 | 156.2 | -161.3 | 170.7 | 163.3 | 0 | 0 | 104.9 | C27 E31 | C27-E29 PolarHBondContact O-N 3.12Å; E29-E31 HydrophobicContact CG-CG 3.97Å; E29-E31 PolarHBondContact O-N 3.16Å |
| 30 | L | 61.7 | Low | 65.4 | Low | 161 Ų | 161 | 135.4 Ų | 135.4 | 84% | 0.843 | 77% | 0.772 | S | S | * | * | | | trans | -66.6 | 81.1 | 159.1 | -179.3 | 69.8 | 0 | 0 | 0 | 104.4 | S28 D32 | S28-L30 PolarHBondContact O-N 3.39Å; L30-D32 PolarHBondContact O-N 2.76Å; L30-D32 VanDerWaalsContact O-N 3.14Å |
| 31 | E | 58.9 | Low | 64.9 | Low | 154 Ų | 154 | 134.8 Ų | 134.8 | 72% | 0.72 | 76% | 0.756 | S | S | * | * | | | trans | -51.1 | 125.6 | 168.7 | -82.7 | 172.9 | 96.1 | 0 | 0 | 106.3 | E29 L33 | E29-E31 HydrophobicContact CG-CG 3.97Å; E29-E31 PolarHBondContact O-N 3.16Å; E31-L33 PolarHBondContact O-N 3.07Å |
| 32 | D | 59 | Low | 64.1 | Low | 138 Ų | 138 | 135 Ų | 135 | 74% | 0.738 | 76% | 0.755 | S | S | * | * | | | trans | -43.4 | 140.4 | -168.4 | -117.2 | -31.9 | 0 | 0 | 0 | 110.6 | L30 T34 | L30-D32 PolarHBondContact O-N 2.76Å; L30-D32 VanDerWaalsContact O-N 3.14Å; D32-T34 PolarHBondContact O-N 3.1Å |
| 33 | L | 58.6 | Low | 63.4 | Low | 159 Ų | 159 | 135.9 Ų | 135.9 | 83% | 0.832 | 75% | 0.752 | S | S | * | * | | | trans | -53.5 | 78.7 | 161.2 | -178.2 | 69.4 | 0 | 0 | 0 | 108.2 | E31 A35 | E31-L33 PolarHBondContact O-N 3.07Å; L33-A35 PolarHBondContact O-N 3.16Å |
| 34 | T | 56.5 | Low | 62.4 | Low | 124 Ų | 124 | 134.1 Ų | 134.1 | 76% | 0.761 | 75% | 0.75 | S | S | * | * | | | trans | -72.3 | 88.6 | 166.5 | 56.7 | 0 | 0 | 0 | 0 | 104.9 | D32 N36 | D32-T34 PolarHBondContact O-N 3.1Å; T34-N36 PolarHBondContact O-N 3.5Å |
| 35 | A | 58.3 | Low | 61.8 | Low | 84 Ų | 84 | 136.3 Ų | 136.3 | 69% | 0.694 | 75% | 0.751 | S | S | * | * | | | trans | -52.9 | 85.3 | 161.2 | 0 | 0 | 0 | 0 | 0 | 108.5 | L33 | L33-A35 PolarHBondContact O-N 3.16Š|
| 36 | N | 56 | Low | 61.3 | Low | 125 Ų | 125 | 134.3 Ų | 134.3 | 67% | 0.668 | 75% | 0.748 | S | S | * | * | | | trans | -105.9 | 86.2 | 161.2 | 169.4 | 10.6 | 0 | 0 | 0 | 106.6 | T34 N38 | T34-N36 PolarHBondContact O-N 3.5Å; N36-N38 PolarHBondContact O-N 3.35Å; N36-N38 VanDerWaalsContact O-N 3.12Å; N36-N38 WeakPolarHBondContact OD1-CB 3.47Å; N36-N38 PolarHBondContact OD1-N 3.05Å |
| 37 | T | 58.1 | Low | 60.6 | Low | 139 Ų | 139 | 130.9 Ų | 130.9 | 85% | 0.853 | 74% | 0.744 | S | S | * | * | | | trans | -81 | 41 | 172.8 | 54.7 | 0 | 0 | 0 | 0 | 111.8 | | |
| 38 | N | 63.7 | Low | 60.1 | Low | 126 Ų | 126 | 130.8 Ų | 130.8 | 67% | 0.674 | 74% | 0.744 | S | S | * | * | | | trans | -131.7 | 74 | -179.4 | -167.1 | 14.5 | 0 | 0 | 0 | 111.2 | N36 | N36-N38 PolarHBondContact O-N 3.35Å; N36-N38 VanDerWaalsContact O-N 3.12Å; N36-N38 WeakPolarHBondContact OD1-CB 3.47Å; N36-N38 PolarHBondContact OD1-N 3.05Å |
| 39 | T | 58.7 | Low | 59.9 | Low | 125 Ų | 125 | 134.5 Ų | 134.5 | 77% | 0.767 | 75% | 0.747 | S | S | * | * | | | trans | -179.5 | 87.8 | 133.4 | -56.9 | 0 | 0 | 0 | 0 | 106.7 | D41 | T39-D41 PolarHBondContact O-N 3.29Š|
| 40 | Q | 63.2 | Low | 59.7 | Low | 196 Ų | 196 | 133.8 Ų | 133.8 | 92% | 0.916 | 74% | 0.744 | S | S | * | * | | | trans | -77.4 | 100.3 | 165.4 | -76.6 | -174.5 | 4.1 | 0 | 0 | 107.9 | P42 | Q40-P42 WeakPolarHBondContact O-CD 3.32Š|
| 41 | D | 60.7 | Low | 59.5 | Low | 73 Ų | 73 | 133.3 Ų | 133.3 | 39% | 0.39 | 74% | 0.739 | S | S | . | * | | | trans | -82.2 | 117.3 | 161.3 | -178.2 | -4.8 | 0 | 0 | 0 | 108.4 | T39 F43 L44 | T39-D41 PolarHBondContact O-N 3.29Å; D41-F43 PolarHBondContact O-N 3.12Å; D41-F43 VanDerWaalsContact O-N 3.13Å; D41-F43 PolarHBondContact OD1-N 3.05Å; D41-L44 HydrophobicContact CB-CB 4.3Å; D41-L44 HydrophobicContact CB-CD1 3.87Å; D41-L44 HydrophobicContact CB-CG 4.11Å; D41-L44 PolarHBondContact O-N 2.99Å |
| 42 | P | 64.3 | Low | 59.6 | Low | 100 Ų | 100 | 134.7 Ų | 134.7 | 65% | 0.649 | 74% | 0.738 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -61.1 | -17.2 | 177.7 | -20.8 | 32.5 | 0 | 0 | 0 | 114.3 | Q40 | Q40-P42 WeakPolarHBondContact O-CD 3.32Š|
| 43 | F | 59.3 | Low | 59.6 | Low | 184 Ų | 184 | 135.4 Ų | 135.4 | 81% | 0.807 | 74% | 0.736 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -99.1 | -3.7 | -176.5 | -64.5 | -77.4 | 0 | 0 | 0 | 114.6 | D41 I45 | D41-F43 PolarHBondContact O-N 3.12Å; D41-F43 VanDerWaalsContact O-N 3.13Å; D41-F43 PolarHBondContact OD1-N 3.05Å; F43-I45 PolarHBondContact O-N 3.34Å |
| 44 | L | 57.1 | Low | 59.7 | Low | 140 Ų | 140 | 136.8 Ų | 136.8 | 73% | 0.733 | 74% | 0.739 | S | S | * | * | | | trans | -84.1 | 13.4 | 175.5 | -79.6 | 172.4 | 0 | 0 | 0 | 113.9 | D41 G46 | D41-L44 HydrophobicContact CB-CB 4.3Å; D41-L44 HydrophobicContact CB-CD1 3.87Å; D41-L44 HydrophobicContact CB-CG 4.11Å; D41-L44 PolarHBondContact O-N 2.99Å; L44-G46 PolarHBondContact O-N 3.02Å; L44-G46 VanDerWaalsContact O-N 3.14Å |
| 45 | I | 60.7 | Low | 59.8 | Low | 160 Ų | 160 | 135.7 Ų | 135.7 | 82% | 0.821 | 74% | 0.736 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -85.1 | 64.7 | 165.7 | -45.3 | 173.4 | 0 | 0 | 0 | 108.4 | F43 | F43-I45 PolarHBondContact O-N 3.34Š|
| 46 | G | 60.5 | Low | 59.9 | Low | 69 Ų | 69 | 139.8 Ų | 139.8 | 71% | 0.711 | 74% | 0.741 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -151.2 | -12.7 | -171.6 | 0 | 0 | 0 | 0 | 0 | 118.1 | L44 | L44-G46 PolarHBondContact O-N 3.02Å; L44-G46 VanDerWaalsContact O-N 3.14Å |
| 47 | S | 59.4 | Low | 60.1 | Low | 105 Ų | 105 | 139 Ų | 139 | 73% | 0.734 | 75% | 0.745 | S | S | * | * | | | trans | -157.7 | 54.5 | 178.1 | -145.3 | 0 | 0 | 0 | 0 | 113.2 | K49 | S47-K49 PolarHBondContact O-N 3.09Š|
| 48 | S | 56.9 | Low | 60.3 | Low | 121 Ų | 121 | 139.6 Ų | 139.6 | 85% | 0.846 | 74% | 0.738 | S | S | * | * | | | trans | -78.1 | 99.2 | 156.4 | -174.1 | 0 | 0 | 0 | 0 | 106.5 | Q50 | S48-Q50 PolarHBondContact O-N 2.96Š|
| 49 | K | 63.6 | Low | 59.8 | Low | 185 Ų | 185 | 136.9 Ų | 136.9 | 80% | 0.804 | 74% | 0.74 | S | S | * | * | | | trans | -46.4 | 105.9 | 175.7 | -75 | 169.6 | 176.1 | 177.2 | 0 | 108.3 | S47 M51 | S47-K49 PolarHBondContact O-N 3.09Å; K49-M51 PolarHBondContact O-N 2.94Å |
| 50 | Q | 58.3 | Low | 59.9 | Low | 141 Ų | 141 | 136.8 Ų | 136.8 | 66% | 0.659 | 74% | 0.739 | S | S | * | * | | | trans | -58 | 110.1 | 175.8 | -167.7 | -173.7 | -15.2 | 0 | 0 | 107.1 | S48 R52 | S48-Q50 PolarHBondContact O-N 2.96Å; Q50-R52 HydrophobicContact CG-CG 4.25Å; Q50-R52 PolarHBondContact O-N 2.96Å |
| 51 | M | 57.2 | Low | 59.9 | Low | 152 Ų | 152 | 130.6 Ų | 130.6 | 75% | 0.749 | 73% | 0.728 | S | S | * | * | | | trans | -64.9 | 78.8 | 175.4 | -164.4 | 103.7 | 76.2 | 0 | 0 | 108.9 | K49 H53 | K49-M51 PolarHBondContact O-N 2.94Å; M51-H53 WeakPolarHBondContact CG-CD2 3.27Å; M51-H53 VanDerWaalsContact CG-NE2 3.32Å; M51-H53 WeakPolarHBondContact CG-NE2 3.27Å; M51-H53 PolarHBondContact O-N 3.22Å; M51-H53 PolarHBondContact SD-NE2 3.09Å |
| 52 | R | 62.2 | Low | 60 | Low | 183 Ų | 183 | 134.7 Ų | 134.7 | 69% | 0.691 | 75% | 0.749 | S | S | * | * | | | trans | -89.8 | 83.1 | 163.7 | -65.3 | -164.7 | -152.8 | -148.7 | 4.3 | 107.2 | Q50 Q54 | Q50-R52 HydrophobicContact CG-CG 4.25Å; Q50-R52 PolarHBondContact O-N 2.96Å; R52-Q54 PolarHBondContact O-N 2.82Å |
| 53 | H | 59.3 | Low | 60.3 | Low | 152 Ų | 152 | 134.6 Ų | 134.6 | 70% | 0.704 | 75% | 0.751 | S | S | * | * | | | trans | -72.8 | 87.3 | 156.7 | -66.7 | -60.8 | 0 | 0 | 0 | 107.3 | M51 S55 | M51-H53 WeakPolarHBondContact CG-CD2 3.27Å; M51-H53 VanDerWaalsContact CG-NE2 3.32Å; M51-H53 WeakPolarHBondContact CG-NE2 3.27Å; M51-H53 PolarHBondContact O-N 3.22Å; M51-H53 PolarHBondContact SD-NE2 3.09Å; H53-S55 PolarHBondContact O-N 3.32Å; H53-S55 VanDerWaalsContact O-N 3.12Å |
| 54 | Q | 60.6 | Low | 60.7 | Low | 188 Ų | 188 | 133.3 Ų | 133.3 | 88% | 0.879 | 75% | 0.753 | S | S | * | * | | | trans | -73 | 87.8 | 151.3 | -68.2 | -154.9 | -48.7 | 0 | 0 | 106 | R52 | R52-Q54 PolarHBondContact O-N 2.82Š|
| 55 | S | 58.1 | Low | 61.3 | Low | 102 Ų | 102 | 134.3 Ų | 134.3 | 71% | 0.713 | 75% | 0.751 | S | S | * | * | | | trans | -97.9 | 92.7 | 165.7 | -166 | 0 | 0 | 0 | 0 | 107 | H53 S57 | H53-S55 PolarHBondContact O-N 3.32Å; H53-S55 VanDerWaalsContact O-N 3.12Å; S55-S57 PolarHBondContact O-N 3.42Å |
| 56 | E | 60.3 | Low | 61.7 | Low | 170 Ų | 170 | 135.6 Ų | 135.6 | 79% | 0.794 | 75% | 0.753 | S | S | * | * | | | trans | -68.6 | 87.8 | 161.1 | -178.6 | 169.6 | 85.4 | 0 | 0 | 107 | Q58 | E56-Q58 HydrophobicContact CG-CB 4.4Å; E56-Q58 PolarHBondContact O-N 3.13Å |
| 57 | S | 60.8 | Low | 62 | Low | 107 Ų | 107 | 139.7 Ų | 139.7 | 75% | 0.748 | 76% | 0.758 | S | S | * | * | | | trans | -84.6 | 84.1 | 160.2 | 72.5 | 0 | 0 | 0 | 0 | 106.9 | S55 G59 | S55-S57 PolarHBondContact O-N 3.42Å; S57-G59 PolarHBondContact O-N 2.9Å |
| 58 | Q | 61.1 | Low | 62.5 | Low | 152 Ų | 152 | 140.9 Ų | 140.9 | 71% | 0.71 | 76% | 0.761 | S | S | * | * | | | trans | -60.6 | 89.2 | 162.3 | -175 | 164.8 | -31.4 | 0 | 0 | 107.2 | E56 V60 | E56-Q58 HydrophobicContact CG-CB 4.4Å; E56-Q58 PolarHBondContact O-N 3.13Å; Q58-V60 VanDerWaalsContact C-N 3.28Å; Q58-V60 PolarHBondContact O-N 3.12Å |
| 59 | G | 53 | Low | 63.2 | Low | 70 Ų | 70 | 140.2 Ų | 140.2 | 72% | 0.722 | 76% | 0.756 | S | S | * | * | | | trans | -65.1 | 94 | 169.8 | 0 | 0 | 0 | 0 | 0 | 107.8 | S57 G61 | S57-G59 PolarHBondContact O-N 2.9Å; G59-G61 PolarHBondContact O-N 3.33Å |
| 60 | V | 62 | Low | 63.6 | Low | 122 Ų | 122 | 138.2 Ų | 138.2 | 74% | 0.739 | 75% | 0.754 | S | S | * | * | | | trans | -42.7 | 123.3 | 167.8 | 164.6 | 0 | 0 | 0 | 0 | 108.9 | Q58 L62 | Q58-V60 VanDerWaalsContact C-N 3.28Å; Q58-V60 PolarHBondContact O-N 3.12Å; V60-L62 PolarHBondContact O-N 3.27Å |
| 61 | G | 61.8 | Low | 64.3 | Low | 67 Ų | 67 | 138 Ų | 138 | 69% | 0.691 | 76% | 0.758 | S | S | * | * | | | trans | -55.1 | 125.5 | -174.5 | 0 | 0 | 0 | 0 | 0 | 112.9 | G59 S63 | G59-G61 PolarHBondContact O-N 3.33Å; G61-S63 PolarHBondContact O-N 3.08Å |
| 62 | L | 62.8 | Low | 64.6 | Low | 158 Ų | 158 | 138 Ų | 138 | 83% | 0.827 | 76% | 0.756 | S | S | * | * | | | trans | -87.1 | 93.1 | 158 | -58.5 | -176.8 | 0 | 0 | 0 | 106 | V60 D64 | V60-L62 PolarHBondContact O-N 3.27Å; L62-D64 PolarHBondContact O-N 3.16Å; L62-D64 VanDerWaalsContact O-N 3.12Å |
| 63 | S | 71.3 | Confident | 64.8 | Low | 98 Ų | 98 | 136.4 Ų | 136.4 | 69% | 0.685 | 76% | 0.756 | S | S | * | * | | | trans | -67.8 | 102.3 | 168.4 | 173.7 | 0 | 0 | 0 | 0 | 107.4 | G61 K65 | G61-S63 PolarHBondContact O-N 3.08Å; S63-K65 VanDerWaalsContact C-N 3.34Å; S63-K65 PolarHBondContact O-N 2.9Å |
| 64 | D | 68.9 | Low | 65.1 | Low | 158 Ų | 158 | 139 Ų | 139 | 85% | 0.845 | 76% | 0.76 | S | S | * | * | | | trans | -64.5 | 96 | 169.2 | -68.8 | -26.3 | 0 | 0 | 0 | 108.9 | L62 | L62-D64 PolarHBondContact O-N 3.16Å; L62-D64 VanDerWaalsContact O-N 3.12Å |
| 65 | K | 68.6 | Low | 64.9 | Low | 160 Ų | 160 | 132.8 Ų | 132.8 | 70% | 0.696 | 75% | 0.746 | S | S | * | * | | | trans | -121.8 | 76.2 | 162.4 | 55.6 | 172.6 | -177.6 | -162.7 | 0 | 108.4 | S63 L67 | S63-K65 VanDerWaalsContact C-N 3.34Å; S63-K65 PolarHBondContact O-N 2.9Å; K65-L67 VanDerWaalsContact C-N 3.34Å; K65-L67 PolarHBondContact O-N 3.36Å; K65-L67 VanDerWaalsContact O-N 3.08Å |
| 66 | E | 69.1 | Low | 64.9 | Low | 187 Ų | 187 | 134 Ų | 134 | 87% | 0.874 | 75% | 0.75 | S | S | * | * | | | trans | -69 | 101.2 | 157.2 | -74.6 | -167.7 | 107.5 | 0 | 0 | 107 | V68 | E66-V68 PolarHBondContact O-N 3.04Š|
| 67 | L | 67.5 | Low | 64.6 | Low | 155 Ų | 155 | 129.3 Ų | 129.3 | 81% | 0.812 | 75% | 0.747 | S | S | * | * | | | trans | -68.8 | 99.5 | 168.2 | -63.9 | 175.4 | 0 | 0 | 0 | 107 | K65 S69 | K65-L67 VanDerWaalsContact C-N 3.34Å; K65-L67 PolarHBondContact O-N 3.36Å; K65-L67 VanDerWaalsContact O-N 3.08Å; L67-S69 PolarHBondContact O-N 2.77Å; L67-S69 VanDerWaalsContact O-N 3.09Å |
| 68 | V | 69.4 | Low | 64.6 | Low | 131 Ų | 131 | 131.9 Ų | 131.9 | 79% | 0.794 | 75% | 0.751 | S | S | * | * | | | trans | -66.5 | 103.6 | 165.2 | 176.2 | 0 | 0 | 0 | 0 | 106.9 | E66 D70 | E66-V68 PolarHBondContact O-N 3.04Å; V68-D70 PolarHBondContact O-N 3.03Å |
| 69 | S | 71.9 | Confident | 64.4 | Low | 106 Ų | 106 | 132.1 Ų | 132.1 | 74% | 0.741 | 75% | 0.752 | S | S | * | * | | | trans | -77 | 105.9 | 162.7 | 53.7 | 0 | 0 | 0 | 0 | 107.5 | L67 D71 | L67-S69 PolarHBondContact O-N 2.77Å; L67-S69 VanDerWaalsContact O-N 3.09Å; S69-D71 VanDerWaalsContact C-N 3.33Å; S69-D71 PolarHBondContact O-N 3.35Å |
| 70 | D | 71.5 | Confident | 64.6 | Low | 143 Ų | 143 | 135.9 Ų | 135.9 | 77% | 0.765 | 75% | 0.751 | S | S | * | * | | | trans | -67.2 | 96.2 | 164.5 | -167.9 | 40.1 | 0 | 0 | 0 | 107.1 | V68 E72 | V68-D70 PolarHBondContact O-N 3.03Å; D70-E72 PolarHBondContact O-N 2.93Å; D70-E72 VanDerWaalsContact O-N 3.15Å |
| 71 | D | 72.3 | Confident | 64.1 | Low | 137 Ų | 137 | 134.3 Ų | 134.3 | 73% | 0.733 | 74% | 0.738 | S | S | * | * | | | trans | -74.3 | 95.1 | 169.2 | -177.9 | 38.3 | 0 | 0 | 0 | 106.8 | S69 E73 | S69-D71 VanDerWaalsContact C-N 3.33Å; S69-D71 PolarHBondContact O-N 3.35Å; D71-E73 PolarHBondContact O-N 3.09Å |
| 72 | E | 65 | Low | 63.9 | Low | 152 Ų | 152 | 139.2 Ų | 139.2 | 71% | 0.71 | 74% | 0.74 | S | S | * | * | | | trans | -63.4 | 77.1 | 168.8 | 50.3 | 176.5 | 119.7 | 0 | 0 | 110 | D70 R74 | D70-E72 PolarHBondContact O-N 2.93Å; D70-E72 VanDerWaalsContact O-N 3.15Å; E72-R74 PolarHBondContact O-N 2.78Å |
| 73 | E | 64.8 | Low | 63.5 | Low | 149 Ų | 149 | 139.7 Ų | 139.7 | 70% | 0.696 | 74% | 0.736 | S | S | * | * | | | trans | -63 | 92.9 | 163.6 | -168.8 | -100.4 | 155.3 | 0 | 0 | 106.7 | D71 G75 | D71-E73 PolarHBondContact O-N 3.09Å; E73-G75 PolarHBondContact O-N 2.84Å |
| 74 | R | 67.4 | Low | 62.8 | Low | 208 Ų | 208 | 140.5 Ų | 140.5 | 79% | 0.785 | 74% | 0.742 | S | S | * | * | | | trans | -59.5 | 92.5 | 170.1 | -64.6 | -154.2 | -66.7 | 166.1 | -5.6 | 107.1 | E72 T76 | E72-R74 PolarHBondContact O-N 2.78Å; R74-T76 PolarHBondContact O-N 2.75Å |
| 75 | G | 55 | Low | 62 | Low | 57 Ų | 57 | 141.4 Ų | 141.4 | 59% | 0.588 | 74% | 0.738 | S | S | * | * | | | trans | -48.3 | 106.6 | 166.9 | 0 | 0 | 0 | 0 | 0 | 107.4 | E73 G77 | E73-G75 PolarHBondContact O-N 2.84Å; G75-G77 VanDerWaalsContact C-N 3.31Å; G75-G77 PolarHBondContact O-N 3.06Å |
| 76 | T | 58.6 | Low | 61.4 | Low | 128 Ų | 128 | 138.3 Ų | 138.3 | 79% | 0.785 | 74% | 0.743 | S | S | * | * | | | trans | -65.1 | 102.3 | 173 | 33.9 | 0 | 0 | 0 | 0 | 105.2 | R74 L78 | R74-T76 PolarHBondContact O-N 2.75Å; T76-L78 PolarHBondContact O-N 3.15Å |
| 77 | G | 55 | Low | 60.5 | Low | 71 Ų | 71 | 140.5 Ų | 140.5 | 73% | 0.732 | 74% | 0.743 | S | S | * | * | | | trans | -48.9 | 113.2 | 174.6 | 0 | 0 | 0 | 0 | 0 | 108.1 | G75 E79 | G75-G77 VanDerWaalsContact C-N 3.31Å; G75-G77 PolarHBondContact O-N 3.06Å; G77-E79 PolarHBondContact O-N 2.76Å |
| 78 | L | 59.3 | Low | 60.3 | Low | 161 Ų | 161 | 140.1 Ų | 140.1 | 84% | 0.843 | 74% | 0.74 | S | S | * | * | | | trans | -63.5 | 81.1 | 169 | -175.4 | 89.4 | 0 | 0 | 0 | 107.2 | T76 E80 | T76-L78 PolarHBondContact O-N 3.15Å; L78-E80 VanDerWaalsContact C-N 3.35Å; L78-E80 HydrophobicContact CD2-CG 4.49Å; L78-E80 PolarHBondContact O-N 2.89Å |
| 79 | E | 58.2 | Low | 59 | Low | 156 Ų | 156 | 142.9 Ų | 142.9 | 73% | 0.729 | 74% | 0.744 | S | S | * | * | | | trans | -70.1 | 96.7 | 164.9 | 174.2 | -175.4 | 110 | 0 | 0 | 107.1 | G77 N81 | G77-E79 PolarHBondContact O-N 2.76Å; E79-N81 VanDerWaalsContact C-N 3.35Å; E79-N81 PolarHBondContact O-N 3.01Å |
| 80 | E | 57.3 | Low | 58.1 | Low | 150 Ų | 150 | 147.1 Ų | 147.1 | 70% | 0.701 | 77% | 0.766 | S | S | * | * | | | trans | -56.9 | 96.4 | 161.5 | -72 | -175.2 | 111.1 | 0 | 0 | 109.7 | L78 | L78-E80 VanDerWaalsContact C-N 3.35Å; L78-E80 HydrophobicContact CD2-CG 4.49Å; L78-E80 PolarHBondContact O-N 2.89Å |
| 81 | N | 50.9 | Low | 57.4 | Low | 88 Ų | 88 | 147.3 Ų | 147.3 | 47% | 0.471 | 77% | 0.766 | S | S | . | * | | | trans | -103.6 | 89.2 | 162.8 | -150.5 | -59.7 | 0 | 0 | 0 | 110.8 | E79 K83 | E79-N81 VanDerWaalsContact C-N 3.35Å; E79-N81 PolarHBondContact O-N 3.01Å; N81-K83 PolarHBondContact O-N 2.92Å; N81-K83 WeakPolarHBondContact OD1-CD 3.43Å; N81-K83 VanDerWaalsContact OD1-CE 3.28Å; N81-K83 WeakPolarHBondContact OD1-CE 3.42Å; N81-K83 WeakPolarHBondContact OD1-CG 3.28Å |
| 82 | K | 57.8 | Low | 56.6 | Low | 170 Ų | 170 | 147.8 Ų | 147.8 | 74% | 0.739 | 77% | 0.768 | S | S | * | * | | | trans | -53.4 | 100.6 | 160.9 | -69.7 | 175.1 | 175.7 | 120.1 | 0 | 109.9 | | |
| 83 | K | 54.9 | Low | 56.2 | Low | 168 Ų | 168 | 147.6 Ų | 147.6 | 73% | 0.73 | 77% | 0.771 | S | S | * | * | | | trans | -129.6 | 80.3 | 162.3 | -83.9 | 171.8 | -172.8 | 163.7 | 0 | 111 | N81 K85 | N81-K83 PolarHBondContact O-N 2.92Å; N81-K83 WeakPolarHBondContact OD1-CD 3.43Å; N81-K83 VanDerWaalsContact OD1-CE 3.28Å; N81-K83 WeakPolarHBondContact OD1-CE 3.42Å; N81-K83 WeakPolarHBondContact OD1-CG 3.28Å; K83-K85 PolarHBondContact O-N 3.29Å |
| 84 | S | 56.1 | Low | 55.7 | Low | 116 Ų | 116 | 147.5 Ų | 147.5 | 81% | 0.811 | 78% | 0.775 | S | S | * | * | | | trans | 10.7 | 99.8 | 135.2 | -41.2 | 0 | 0 | 0 | 0 | 115.4 | | |
| 85 | K | 51 | Low | 55 | Low | 176 Ų | 176 | 143.8 Ų | 143.8 | 77% | 0.765 | 78% | 0.775 | S | S | * | * | | | trans | -136 | 90.9 | 149.8 | -71.8 | -167.2 | 178.4 | 174.2 | 0 | 108.6 | K83 W87 | K83-K85 PolarHBondContact O-N 3.29Å; K85-W87 PolarHBondContact O-N 3.03Å |
| 86 | A | 56.5 | Low | 54.9 | Low | 96 Ų | 96 | 149.5 Ų | 149.5 | 79% | 0.793 | 79% | 0.787 | S | S | * | * | | | trans | -48.6 | 106.4 | 151.8 | 0 | 0 | 0 | 0 | 0 | 108 | | |
| 87 | W | 50.8 | Low | 54.7 | Low | 233 Ų | 233 | 151.1 Ų | 151.1 | 88% | 0.883 | 79% | 0.788 | S | S | * | * | | | trans | -93.1 | 105.1 | 155.5 | -85.5 | 63.1 | 0 | 0 | 0 | 105.3 | K85 Q89 | K85-W87 PolarHBondContact O-N 3.03Å; W87-Q89 PolarHBondContact O-N 3.33Å |
| 88 | I | 62 | Low | 54.7 | Low | 146 Ų | 146 | 157.2 Ų | 157.2 | 75% | 0.749 | 79% | 0.792 | S | S | * | * | | | trans | -58.7 | 122.3 | 179.1 | -63.6 | -178.5 | 0 | 0 | 0 | 107.4 | | |
| 89 | Q | 41.8 | Very low | 54.3 | Low | 189 Ų | 189 | 156.9 Ų | 156.9 | 88% | 0.883 | 79% | 0.788 | S | S | * | * | | | trans | -74.9 | 113.4 | 166.3 | -172.4 | 116 | 4.8 | 0 | 0 | 108 | W87 | W87-Q89 PolarHBondContact O-N 3.33Š|
| 90 | T | 54 | Low | 53.9 | Low | 195 Ų | 195 | 157 Ų | 157 | 100% | 1.196 | 79% | 0.793 | S | S | * | * | | | trans | -140.8 | 0 | 159.2 | -51.7 | 0 | 0 | 0 | 0 | 108.5 | | |