| 1 | M | 63.3 | Low | 75.3 | Confident | 228 Ų | 228 | 147.5 Ų | 147.5 | 100% | 1.123 | 84% | 0.843 | S | S | * | * | | | | 0 | 105.3 | 0 | -66.3 | -68 | -84 | 0 | 0 | 108.6 | | |
| 2 | P | 77.3 | Confident | 75.3 | Confident | 130 Ų | 130 | 148.2 Ų | 148.2 | 84% | 0.844 | 84% | 0.841 | S | S | * | * | | | trans | -80.6 | 128.1 | 176.7 | 22.2 | -16.3 | 0 | 0 | 0 | 111.3 | | |
| 3 | L | 78.9 | Confident | 74.9 | Confident | 174 Ų | 174 | 145.8 Ų | 145.8 | 91% | 0.911 | 83% | 0.832 | S | S | * | * | | | trans | -76.4 | 125.4 | 173.9 | -67.2 | 165.5 | 0 | 0 | 0 | 109.4 | S5 | L3-S5 PolarHBondContact O-N 3.41Š|
| 4 | K | 79.3 | Confident | 74.2 | Confident | 210 Ų | 210 | 142.9 Ų | 142.9 | 91% | 0.913 | 82% | 0.824 | S | S | * | * | | | trans | -74.9 | 113 | 174.6 | -71.5 | -178.3 | 174 | -177.9 | 0 | 109.6 | | |
| 5 | S | 76.7 | Confident | 73.6 | Confident | 118 Ų | 118 | 140.9 Ų | 140.9 | 83% | 0.825 | 82% | 0.822 | S | S | * | * | | | trans | -75.6 | 122.9 | 170.3 | 175.3 | 0 | 0 | 0 | 0 | 110 | L3 | L3-S5 PolarHBondContact O-N 3.41Š|
| 6 | S | 73.4 | Confident | 73.3 | Confident | 112 Ų | 112 | 137.5 Ų | 137.5 | 78% | 0.783 | 81% | 0.809 | S | S | * | * | | | trans | -107.8 | 72 | 166 | 67.8 | 0 | 0 | 0 | 0 | 109.8 | K8 | S6-K8 PolarHBondContact O-N 3.21Š|
| 7 | G | 74 | Confident | 72.9 | Confident | 69 Ų | 69 | 136.1 Ų | 136.1 | 71% | 0.711 | 81% | 0.807 | S | S | * | * | | | trans | -72 | 96.4 | 171.4 | 0 | 0 | 0 | 0 | 0 | 110.5 | S9 | G7-S9 PolarHBondContact O-N 3.07Š|
| 8 | K | 76.3 | Confident | 72.7 | Confident | 199 Ų | 199 | 133.9 Ų | 133.9 | 87% | 0.865 | 80% | 0.8 | S | S | * | * | | | trans | -72 | 120.8 | 165.2 | -69.4 | -177.3 | 178.9 | -178.1 | 0 | 108.4 | S6 | S6-K8 PolarHBondContact O-N 3.21Š|
| 9 | S | 77.2 | Confident | 72.8 | Confident | 106 Ų | 106 | 132.1 Ų | 132.1 | 74% | 0.741 | 79% | 0.792 | S | S | * | * | | | trans | -75.7 | 132.6 | 176.8 | -176.3 | 0 | 0 | 0 | 0 | 110.5 | G7 | G7-S9 PolarHBondContact O-N 3.07Š|
| 10 | L | 77.1 | Confident | 73.1 | Confident | 158 Ų | 158 | 131.4 Ų | 131.4 | 83% | 0.827 | 79% | 0.794 | S | S | * | * | | | trans | -98.1 | 114.6 | 171.6 | -71.9 | 171.5 | 0 | 0 | 0 | 108.9 | | |
| 11 | T | 75.6 | Confident | 73.3 | Confident | 119 Ų | 119 | 133.4 Ų | 133.4 | 73% | 0.73 | 80% | 0.795 | S | S | * | * | | | trans | -91.4 | 106.6 | 172 | -44.2 | 0 | 0 | 0 | 0 | 108.8 | T13 | T11-T13 PolarHBondContact O-N 3.18Š|
| 12 | L | 74.6 | Confident | 74.3 | Confident | 155 Ų | 155 | 132.8 Ų | 132.8 | 81% | 0.812 | 78% | 0.78 | S | S | * | * | | | trans | -81.8 | 100 | 173.2 | -63.4 | 175.1 | 0 | 0 | 0 | 109 | S14 | L12-S14 PolarHBondContact O-N 2.85Š|
| 13 | T | 70.9 | Confident | 74.6 | Confident | 118 Ų | 118 | 135.3 Ų | 135.3 | 72% | 0.724 | 78% | 0.782 | S | S | * | * | | | trans | -85.9 | 86.7 | 164.5 | 55.6 | 0 | 0 | 0 | 0 | 108.5 | T11 S15 | T11-T13 PolarHBondContact O-N 3.18Å; T13-S15 PolarHBondContact O-N 3.26Å |
| 14 | S | 65 | Low | 74.9 | Confident | 104 Ų | 104 | 133.5 Ų | 133.5 | 73% | 0.727 | 77% | 0.772 | S | S | * | * | | | trans | -75.6 | 75.1 | 166.9 | 18.8 | 0 | 0 | 0 | 0 | 109 | L12 S16 | L12-S14 PolarHBondContact O-N 2.85Å; S14-S16 PolarHBondContact O-N 3.19Å |
| 15 | S | 64.3 | Low | 75.1 | Confident | 114 Ų | 114 | 133 Ų | 133 | 80% | 0.797 | 77% | 0.77 | S | S | * | * | | | trans | -77.9 | 49.7 | 165.1 | 66.5 | 0 | 0 | 0 | 0 | 109.8 | T13 S17 | T13-S15 PolarHBondContact O-N 3.26Å; S15-S17 PolarHBondContact O-N 2.83Å |
| 16 | S | 68.5 | Low | 75.4 | Confident | 86 Ų | 86 | 138 Ų | 138 | 60% | 0.601 | 77% | 0.771 | S | S | * | * | | | trans | -83.6 | 99 | 169.3 | 64.5 | 0 | 0 | 0 | 0 | 106.6 | S14 S18 | S14-S16 PolarHBondContact O-N 3.19Å; S16-S18 PolarHBondContact O-N 3.3Å |
| 17 | S | 67.7 | Low | 75.9 | Confident | 113 Ų | 113 | 141.4 Ų | 141.4 | 79% | 0.79 | 77% | 0.774 | S | S | * | * | | | trans | -57.5 | 95.4 | 157.3 | 55.8 | 0 | 0 | 0 | 0 | 106.6 | S15 P19 | S15-S17 PolarHBondContact O-N 2.83Å; S17-P19 VanDerWaalsContact O-CD 3.29Å; S17-P19 WeakPolarHBondContact O-CD 3.39Å; S17-P19 VanDerWaalsContact O-N 3.14Å |
| 18 | S | 69.6 | Low | 76 | Confident | 97 Ų | 97 | 143 Ų | 143 | 68% | 0.678 | 77% | 0.774 | S | S | * | * | | | trans | -55.9 | 121 | 175.7 | -64.8 | 0 | 0 | 0 | 0 | 107.6 | S16 S20 | S16-S18 PolarHBondContact O-N 3.3Å; S18-S20 PolarHBondContact O-N 2.94Å; S18-S20 VanDerWaalsContact O-N 3.1Å |
| 19 | P | 74.7 | Confident | 76 | Confident | 99 Ų | 99 | 141 Ų | 141 | 64% | 0.643 | 77% | 0.773 | S | S | * | * | | | trans | -55.6 | 123.3 | 175.5 | -23.5 | 33 | 0 | 0 | 0 | 108.5 | S17 H21 | S17-P19 VanDerWaalsContact O-CD 3.29Å; S17-P19 WeakPolarHBondContact O-CD 3.39Å; S17-P19 VanDerWaalsContact O-N 3.14Å; P19-H21 PolarHBondContact O-N 2.92Å; P19-H21 PolarHBondContact O-ND1 3.43Å |
| 20 | S | 78 | Confident | 75.7 | Confident | 119 Ų | 119 | 143.9 Ų | 143.9 | 83% | 0.832 | 77% | 0.773 | S | S | * | * | | | trans | -67.9 | 99 | 178.7 | -172.9 | 0 | 0 | 0 | 0 | 108.7 | S18 R22 | S18-S20 PolarHBondContact O-N 2.94Å; S18-S20 VanDerWaalsContact O-N 3.1Å; S20-R22 PolarHBondContact O-N 2.89Å |
| 21 | H | 77.7 | Confident | 75.1 | Confident | 174 Ų | 174 | 146.2 Ų | 146.2 | 81% | 0.806 | 77% | 0.771 | S | S | * | * | | | trans | -78.5 | 96.6 | 173.7 | -70.7 | 78.4 | 0 | 0 | 0 | 108.2 | P19 | P19-H21 PolarHBondContact O-N 2.92Å; P19-H21 PolarHBondContact O-ND1 3.43Å |
| 22 | R | 83.4 | Confident | 74.7 | Confident | 214 Ų | 214 | 147.8 Ų | 147.8 | 81% | 0.808 | 77% | 0.77 | S | S | * | * | | | trans | -94.4 | 115.6 | 175.2 | -174.2 | 178.5 | -179.5 | -177.8 | 1.2 | 110.6 | S20 | S20-R22 PolarHBondContact O-N 2.89Š|
| 23 | M | 84.6 | Confident | 74.3 | Confident | 183 Ų | 183 | 147.8 Ų | 147.8 | 90% | 0.901 | 77% | 0.765 | S | S | * | * | | | trans | -76.4 | 133.1 | 166.1 | -73.2 | -179.5 | 56.7 | 0 | 0 | 110.8 | | |
| 24 | I | 84.1 | Confident | 73.9 | Confident | 136 Ų | 136 | 147.5 Ų | 147.5 | 70% | 0.697 | 76% | 0.764 | S | S | * | * | | | trans | -108.7 | 111.8 | 171.7 | -59.1 | 173.2 | 0 | 0 | 0 | 108 | R26 | I24-R26 PolarHBondContact O-N 3.18Å; I24-R26 HydrophobicContact CG2-CG 4.44Å |
| 25 | K | 84.2 | Confident | 73.6 | Confident | 201 Ų | 201 | 149.9 Ų | 149.9 | 87% | 0.874 | 77% | 0.769 | S | S | * | * | | | trans | -81.4 | 111.7 | 173.2 | -169.8 | 174.8 | -176.7 | 178.4 | 0 | 109 | | |
| 26 | R | 82.7 | Confident | 73.5 | Confident | 222 Ų | 222 | 153.3 Ų | 153.3 | 84% | 0.838 | 77% | 0.769 | S | S | * | * | | | trans | -88.9 | 131.4 | 171.9 | -60.7 | 179.9 | 73 | -137.2 | 3.3 | 108.9 | I24 | I24-R26 PolarHBondContact O-N 3.18Å; I24-R26 HydrophobicContact CG2-CG 4.44Å |
| 27 | Q | 83.3 | Confident | 73.4 | Confident | 183 Ų | 183 | 157 Ų | 157 | 86% | 0.855 | 78% | 0.777 | S | S | * | * | | | trans | -80.6 | 115.5 | 167.3 | -67.1 | -176.6 | -8 | 0 | 0 | 107.9 | | |
| 28 | S | 77.4 | Confident | 73.3 | Confident | 102 Ų | 102 | 157.3 Ų | 157.3 | 71% | 0.713 | 78% | 0.776 | S | S | * | * | | | trans | -92 | 119.2 | 166.8 | 54.7 | 0 | 0 | 0 | 0 | 108.8 | F30 | S28-F30 PolarHBondContact O-N 2.93Š|
| 29 | N | 75.8 | Confident | 73.2 | Confident | 158 Ų | 158 | 157.4 Ų | 157.4 | 85% | 0.845 | 78% | 0.777 | S | S | * | * | | | trans | -74.2 | 73 | 162.1 | -65.5 | -26.4 | 0 | 0 | 0 | 107.8 | R31 | N29-R31 VanDerWaalsContact C-N 3.32Å; N29-R31 PolarHBondContact O-N 2.82Å |
| 30 | F | 70.1 | Confident | 72.6 | Confident | 166 Ų | 166 | 160.2 Ų | 160.2 | 73% | 0.728 | 79% | 0.786 | S | S | * | * | | | trans | -71.8 | 94.3 | 174.2 | -171.3 | -108.2 | 0 | 0 | 0 | 107.9 | S28 E32 | S28-F30 PolarHBondContact O-N 2.93Å; F30-E32 HydrophobicContact CD1-CG 3.78Å; F30-E32 HydrophobicContact CE1-CG 3.64Å; F30-E32 PolarHBondContact O-N 3.27Å |
| 31 | R | 65.8 | Low | 72.2 | Confident | 207 Ų | 207 | 160.3 Ų | 160.3 | 78% | 0.781 | 78% | 0.782 | S | S | * | * | | | trans | -75.5 | 107.3 | 166.3 | -170.3 | 177.1 | -176.1 | -154.4 | 0.4 | 106.3 | N29 Q33 | N29-R31 VanDerWaalsContact C-N 3.32Å; N29-R31 PolarHBondContact O-N 2.82Å; R31-Q33 VanDerWaalsContact C-N 3.29Å; R31-Q33 PolarHBondContact O-N 3.1Å |
| 32 | E | 67.2 | Low | 71.6 | Confident | 153 Ų | 153 | 160.6 Ų | 160.6 | 72% | 0.715 | 78% | 0.784 | S | S | * | * | | | trans | -59.4 | 92 | 168.4 | -70.5 | 179.5 | -170.9 | 0 | 0 | 108.9 | F30 T34 | F30-E32 HydrophobicContact CD1-CG 3.78Å; F30-E32 HydrophobicContact CE1-CG 3.64Å; F30-E32 PolarHBondContact O-N 3.27Å; E32-T34 PolarHBondContact O-N 2.99Å |
| 33 | Q | 64.6 | Low | 71.1 | Confident | 154 Ų | 154 | 160.5 Ų | 160.5 | 72% | 0.72 | 79% | 0.789 | S | S | * | * | | | trans | -75.6 | 102.2 | 161.9 | -77.8 | -168.9 | -5.3 | 0 | 0 | 106.7 | R31 N35 | R31-Q33 VanDerWaalsContact C-N 3.29Å; R31-Q33 PolarHBondContact O-N 3.1Å; Q33-N35 PolarHBondContact O-N 2.94Å |
| 34 | T | 64.1 | Low | 70.4 | Confident | 112 Ų | 112 | 160.5 Ų | 160.5 | 69% | 0.687 | 78% | 0.784 | S | S | * | * | | | trans | -55.7 | 124.2 | 172.1 | 50.1 | 0 | 0 | 0 | 0 | 109.4 | E32 K36 | E32-T34 PolarHBondContact O-N 2.99Å; T34-K36 VanDerWaalsContact C-N 3.32Å; T34-K36 PolarHBondContact O-N 3.29Å |
| 35 | N | 58.5 | Low | 69.6 | Low | 155 Ų | 155 | 165 Ų | 165 | 83% | 0.829 | 79% | 0.792 | S | S | * | * | | | trans | -62 | 89.2 | 172.4 | -78.6 | -36.7 | 0 | 0 | 0 | 109.8 | Q33 | Q33-N35 PolarHBondContact O-N 2.94Š|
| 36 | K | 62.3 | Low | 68.8 | Low | 185 Ų | 185 | 167.8 Ų | 167.8 | 80% | 0.804 | 81% | 0.808 | S | S | * | * | | | trans | -99.3 | 89 | 155.8 | -70.2 | -166.6 | -175.4 | -73 | 0 | 107.6 | T34 P38 | T34-K36 VanDerWaalsContact C-N 3.32Å; T34-K36 PolarHBondContact O-N 3.29Å; K36-P38 WeakPolarHBondContact O-CD 3.29Å |
| 37 | Q | 65.7 | Low | 68.1 | Low | 165 Ų | 165 | 165.1 Ų | 165.1 | 77% | 0.771 | 81% | 0.807 | S | S | * | * | | | trans | -50.6 | 121.5 | 165.2 | -69.9 | -79.7 | 17.3 | 0 | 0 | 109 | S39 | Q37-S39 PolarHBondContact O-N 3.31Š|
| 38 | P | 65.1 | Low | 67.3 | Low | 119 Ų | 119 | 164.2 Ų | 164.2 | 77% | 0.773 | 80% | 0.804 | S | S | * | * | | | trans | -70.2 | 111.3 | 164.2 | 26.9 | -28.7 | 0 | 0 | 0 | 108 | K36 N40 | K36-P38 WeakPolarHBondContact O-CD 3.29Å; P38-N40 PolarHBondContact O-N 3.07Å |
| 39 | S | 67.6 | Low | 66.7 | Low | 99 Ų | 99 | 167.6 Ų | 167.6 | 69% | 0.692 | 81% | 0.81 | S | S | * | * | | | trans | -55.5 | 119 | 175.2 | 53.6 | 0 | 0 | 0 | 0 | 110.6 | Q37 T41 | Q37-S39 PolarHBondContact O-N 3.31Å; S39-T41 PolarHBondContact O-N 3.45Å; S39-T41 VanDerWaalsContact O-N 3.07Å |
| 40 | N | 62.5 | Low | 66.2 | Low | 157 Ų | 157 | 168.2 Ų | 168.2 | 84% | 0.84 | 81% | 0.807 | S | S | * | * | | | trans | -71 | 99.8 | 175.7 | -153.3 | -1.4 | 0 | 0 | 0 | 108.5 | P38 | P38-N40 PolarHBondContact O-N 3.07Š|
| 41 | T | 68.5 | Low | 65.9 | Low | 121 Ų | 121 | 168.3 Ų | 168.3 | 74% | 0.742 | 81% | 0.812 | S | S | * | * | | | trans | -114.5 | 102.3 | 170 | 42.6 | 0 | 0 | 0 | 0 | 109.1 | S39 K43 | S39-T41 PolarHBondContact O-N 3.45Å; S39-T41 VanDerWaalsContact O-N 3.07Å; T41-K43 PolarHBondContact O-N 3.34Å |
| 42 | Q | 66.2 | Low | 65.9 | Low | 180 Ų | 180 | 165.7 Ų | 165.7 | 84% | 0.841 | 82% | 0.815 | S | S | * | * | | | trans | -56.2 | 127.3 | 170.4 | -71.6 | 173.7 | -27.3 | 0 | 0 | 110.1 | | |
| 43 | K | 71.9 | Confident | 65.8 | Low | 212 Ų | 212 | 166.6 Ų | 166.6 | 92% | 0.922 | 82% | 0.822 | S | S | * | * | | | trans | -115 | 97.6 | 151.5 | -78 | -166.8 | 178.2 | -177 | 0 | 108.7 | T41 | T41-K43 PolarHBondContact O-N 3.34Š|
| 44 | K | 71.3 | Confident | 65.9 | Low | 184 Ų | 184 | 167.6 Ų | 167.6 | 80% | 0.8 | 83% | 0.829 | S | S | * | * | | | trans | -84.7 | 128.8 | 164.3 | -175 | -175.3 | -173.6 | -176.5 | 0 | 107.8 | | |
| 45 | R | 67.4 | Low | 66.1 | Low | 231 Ų | 231 | 172.3 Ų | 172.3 | 87% | 0.872 | 84% | 0.841 | S | S | * | * | | | trans | 178.2 | 105.5 | 150.6 | -101.4 | 171.1 | 133.7 | 158.6 | -2.5 | 105.9 | | |
| 46 | Q | 66.1 | Low | 66.8 | Low | 259 Ų | 259 | 173.8 Ų | 173.8 | 100% | 1.21 | 84% | 0.842 | S | S | * | * | | | | 49.9 | 0 | 94.5 | -79.8 | -164.4 | -8.1 | 0 | 0 | 112.1 | | |