| 1 | M | 49.2 | Very low | 66.7 | Low | 244 Ų | 244 | 153.1 Ų | 153.1 | 100% | 1.202 | 84% | 0.841 | S | S | * | * | | | | 0 | 117.3 | 0 | -98.7 | 149.5 | 158.6 | 0 | 0 | 108.4 | | |
| 2 | S | 66.3 | Low | 66.8 | Low | 113 Ų | 113 | 146.8 Ų | 146.8 | 79% | 0.79 | 84% | 0.837 | S | S | * | * | | | trans | 35.8 | 106.7 | 166.6 | -48.1 | 0 | 0 | 0 | 0 | 121.1 | | |
| 3 | A | 64.7 | Low | 66.8 | Low | 106 Ų | 106 | 148.9 Ų | 148.9 | 88% | 0.876 | 84% | 0.836 | S | S | * | * | | | trans | -86 | 123.3 | 147.4 | 0 | 0 | 0 | 0 | 0 | 108.2 | | |
| 4 | T | 63.3 | Low | 67.1 | Low | 128 Ų | 128 | 143.4 Ų | 143.4 | 79% | 0.785 | 83% | 0.829 | S | S | * | * | | | trans | -109.5 | 103.2 | 173.7 | 47.1 | 0 | 0 | 0 | 0 | 108.9 | | |
| 5 | S | 69.7 | Low | 67.1 | Low | 108 Ų | 108 | 143.5 Ų | 143.5 | 76% | 0.755 | 83% | 0.825 | S | S | * | * | | | trans | -86.2 | 130.9 | 164 | 50 | 0 | 0 | 0 | 0 | 109 | | |
| 6 | V | 70.1 | Confident | 67.1 | Low | 133 Ų | 133 | 147 Ų | 147 | 81% | 0.806 | 83% | 0.828 | S | S | * | * | | | trans | -118.5 | 104.7 | 158.5 | -179.9 | 0 | 0 | 0 | 0 | 105.8 | Q8 | V6-Q8 PolarHBondContact O-N 2.91Š|
| 7 | D | 68.1 | Low | 67.4 | Low | 132 Ų | 132 | 141.4 Ų | 141.4 | 71% | 0.706 | 81% | 0.81 | S | S | * | * | | | trans | -53.7 | 107.4 | 172.3 | -88.4 | -51 | 0 | 0 | 0 | 110 | R9 | D7-R9 VanDerWaalsContact C-N 3.29Å; D7-R9 PolarHBondContact O-N 3.2Å |
| 8 | Q | 69.1 | Low | 67.7 | Low | 184 Ų | 184 | 138.7 Ų | 138.7 | 86% | 0.86 | 81% | 0.808 | S | S | * | * | | | trans | -75.1 | 86 | 163.2 | -71.5 | -103.6 | 34.6 | 0 | 0 | 107.8 | V6 P10 | V6-Q8 PolarHBondContact O-N 2.91Å; Q8-P10 WeakPolarHBondContact O-CD 3.23Å |
| 9 | R | 71.7 | Confident | 68 | Low | 207 Ų | 207 | 138.4 Ų | 138.4 | 78% | 0.781 | 81% | 0.808 | S | S | * | * | | | trans | -68.7 | 123.3 | 163.4 | -64.1 | -176.8 | -168.7 | 170.4 | 4.2 | 107.1 | D7 K11 | D7-R9 VanDerWaalsContact C-N 3.29Å; D7-R9 PolarHBondContact O-N 3.2Å; R9-K11 PolarHBondContact O-N 3.01Å; R9-K11 VanDerWaalsContact O-N 3.13Å |
| 10 | P | 72.1 | Confident | 68.3 | Low | 123 Ų | 123 | 140.6 Ų | 140.6 | 80% | 0.799 | 81% | 0.807 | S | S | * | * | | | trans | -56.8 | 125.8 | 175.1 | 22.7 | -31.3 | 0 | 0 | 0 | 108.2 | Q8 G12 | Q8-P10 WeakPolarHBondContact O-CD 3.23Å; P10-G12 VanDerWaalsContact C-N 3.32Å; P10-G12 PolarHBondContact O-N 2.79Å |
| 11 | K | 69.6 | Low | 68.3 | Low | 206 Ų | 206 | 139.5 Ų | 139.5 | 90% | 0.896 | 81% | 0.805 | S | S | * | * | | | trans | -63.9 | 98.9 | 172.6 | -71.9 | -105.8 | -177.4 | 172.5 | 0 | 106.7 | R9 Q13 | R9-K11 PolarHBondContact O-N 3.01Å; R9-K11 VanDerWaalsContact O-N 3.13Å; K11-Q13 PolarHBondContact O-N 3.33Å |
| 12 | G | 67.8 | Low | 69.3 | Low | 77 Ų | 77 | 134.5 Ų | 134.5 | 79% | 0.794 | 79% | 0.788 | S | S | * | * | | | trans | -59.1 | 99.6 | 169.8 | 0 | 0 | 0 | 0 | 0 | 108.6 | P10 G14 | P10-G12 VanDerWaalsContact C-N 3.32Å; P10-G12 PolarHBondContact O-N 2.79Å; G12-G14 VanDerWaalsContact C-N 3.29Å; G12-G14 PolarHBondContact O-N 3.4Å |
| 13 | Q | 67.4 | Low | 69.3 | Low | 175 Ų | 175 | 133.7 Ų | 133.7 | 82% | 0.818 | 78% | 0.782 | S | S | * | * | | | trans | -78.1 | 89.8 | 170.5 | -165.6 | 172.4 | 31.5 | 0 | 0 | 106.6 | K11 N15 | K11-Q13 PolarHBondContact O-N 3.33Å; Q13-N15 VanDerWaalsContact C-N 3.26Å; Q13-N15 PolarHBondContact O-N 2.76Å |
| 14 | G | 69.9 | Low | 69.2 | Low | 71 Ų | 71 | 137 Ų | 137 | 73% | 0.732 | 78% | 0.78 | S | S | * | * | | | trans | -62.7 | 91.5 | 169.6 | 0 | 0 | 0 | 0 | 0 | 108.8 | G12 K16 | G12-G14 VanDerWaalsContact C-N 3.29Å; G12-G14 PolarHBondContact O-N 3.4Å; G14-K16 PolarHBondContact O-N 3.27Å |
| 15 | N | 67.9 | Low | 69.1 | Low | 146 Ų | 146 | 138.8 Ų | 138.8 | 78% | 0.781 | 78% | 0.779 | S | S | * | * | | | trans | -79.1 | 73.4 | 172.8 | -140 | -3.7 | 0 | 0 | 0 | 107.6 | Q13 G17 | Q13-N15 VanDerWaalsContact C-N 3.26Å; Q13-N15 PolarHBondContact O-N 2.76Å; N15-G17 PolarHBondContact O-N 2.95Å |
| 16 | K | 67.1 | Low | 68.5 | Low | 199 Ų | 199 | 141.3 Ų | 141.3 | 87% | 0.865 | 78% | 0.784 | S | S | * | * | | | trans | -72.4 | 80.7 | 162.4 | -69.1 | -172.4 | -178.8 | -177.5 | 0 | 105.9 | G14 A18 | G14-K16 PolarHBondContact O-N 3.27Å; K16-A18 PolarHBondContact O-N 2.79Å; K16-A18 VanDerWaalsContact O-N 3.14Å |
| 17 | G | 71.7 | Confident | 68.2 | Low | 51 Ų | 51 | 139.7 Ų | 139.7 | 53% | 0.526 | 78% | 0.779 | S | S | . | * | | | trans | -46.8 | 124.5 | 167.9 | 0 | 0 | 0 | 0 | 0 | 107.3 | N15 V19 | N15-G17 PolarHBondContact O-N 2.95Å; G17-V19 PolarHBondContact O-N 2.82Å |
| 18 | A | 73.6 | Confident | 67.7 | Low | 94 Ų | 94 | 141.6 Ų | 141.6 | 78% | 0.777 | 78% | 0.781 | S | S | * | * | | | trans | -55.2 | 107.1 | 174.3 | 0 | 0 | 0 | 0 | 0 | 107.2 | K16 K20 | K16-A18 PolarHBondContact O-N 2.79Å; K16-A18 VanDerWaalsContact O-N 3.14Å; A18-K20 VanDerWaalsContact C-N 3.3Å; A18-K20 PolarHBondContact O-N 2.98Å |
| 19 | V | 73.1 | Confident | 67.5 | Low | 133 Ų | 133 | 136.3 Ų | 136.3 | 81% | 0.806 | 76% | 0.764 | S | S | * | * | | | trans | -65.8 | 102.1 | 168.3 | 179.1 | 0 | 0 | 0 | 0 | 104.5 | G17 P21 | G17-V19 PolarHBondContact O-N 2.82Å; V19-P21 VanDerWaalsContact O-CD 3.28Å; V19-P21 WeakPolarHBondContact O-CD 3.4Å |
| 20 | K | 74.3 | Confident | 67.1 | Low | 182 Ų | 182 | 131.5 Ų | 131.5 | 79% | 0.791 | 76% | 0.758 | S | S | * | * | | | trans | -59.7 | 119.9 | 168.2 | -71.2 | -178.7 | 178 | 177 | 0 | 105.8 | A18 V22 | A18-K20 VanDerWaalsContact C-N 3.3Å; A18-K20 PolarHBondContact O-N 2.98Å; K20-V22 PolarHBondContact O-N 2.87Å |
| 21 | P | 68.6 | Low | 66.9 | Low | 118 Ų | 118 | 134.5 Ų | 134.5 | 77% | 0.766 | 76% | 0.759 | S | S | * | * | | | trans | -59.6 | 119.1 | 163.7 | 25.9 | -30.4 | 0 | 0 | 0 | 105.8 | V19 S23 | V19-P21 VanDerWaalsContact O-CD 3.28Å; V19-P21 WeakPolarHBondContact O-CD 3.4Å; P21-S23 PolarHBondContact O-N 2.8Å |
| 22 | V | 70 | Confident | 66.9 | Low | 139 Ų | 139 | 136.1 Ų | 136.1 | 84% | 0.842 | 76% | 0.759 | S | S | * | * | | | trans | -59.7 | 109.2 | 163.4 | -110.7 | 0 | 0 | 0 | 0 | 104.5 | K20 E24 | K20-V22 PolarHBondContact O-N 2.87Å; V22-E24 PolarHBondContact O-N 2.8Å |
| 23 | S | 65.2 | Low | 66.7 | Low | 95 Ų | 95 | 139.3 Ų | 139.3 | 66% | 0.664 | 75% | 0.751 | S | S | * | * | | | trans | -55.4 | 114.3 | 172.4 | 45.5 | 0 | 0 | 0 | 0 | 107 | P21 E25 | P21-S23 PolarHBondContact O-N 2.8Å; S23-E25 PolarHBondContact O-N 3.01Å |
| 24 | E | 62.8 | Low | 66.3 | Low | 177 Ų | 177 | 137.4 Ų | 137.4 | 83% | 0.827 | 75% | 0.747 | S | S | * | * | | | trans | -72.7 | 62.6 | -175.4 | -162.8 | 178.3 | 165.2 | 0 | 0 | 109.6 | V22 | V22-E24 PolarHBondContact O-N 2.8Š|
| 25 | E | 61.3 | Low | 66 | Low | 164 Ų | 164 | 136.7 Ų | 136.7 | 77% | 0.766 | 73% | 0.731 | S | S | * | * | | | trans | -112.3 | 10.2 | 178.1 | -77.5 | -169 | 113.2 | 0 | 0 | 113.3 | S23 | S23-E25 PolarHBondContact O-N 3.01Š|
| 26 | N | 57.6 | Low | 65.8 | Low | 162 Ų | 162 | 134.4 Ų | 134.4 | 87% | 0.866 | 73% | 0.726 | S | S | * | * | | | trans | -116.8 | 40.1 | 168.1 | -92 | 44.1 | 0 | 0 | 0 | 111.7 | F28 | N26-F28 PolarHBondContact O-N 2.87Š|
| 27 | S | 62.7 | Low | 65.5 | Low | 99 Ų | 99 | 134.6 Ų | 134.6 | 69% | 0.692 | 73% | 0.727 | S | S | * | * | | | trans | -71.7 | 73.8 | 153.1 | -162.5 | 0 | 0 | 0 | 0 | 107.6 | S29 | S27-S29 PolarHBondContact O-N 3.06Š|
| 28 | F | 57.7 | Low | 65.2 | Low | 171 Ų | 171 | 141.1 Ų | 141.1 | 75% | 0.75 | 74% | 0.736 | S | S | * | * | | | trans | -64.4 | 90 | 156.7 | -173.9 | -98.3 | 0 | 0 | 0 | 105.2 | N26 T30 | N26-F28 PolarHBondContact O-N 2.87Å; F28-T30 HydrophobicContact CD1-CG2 3.76Å; F28-T30 HydrophobicContact CE1-CG2 3.75Å; F28-T30 PolarHBondContact O-N 3.14Å |
| 29 | S | 66.1 | Low | 64.6 | Low | 73 Ų | 73 | 142.1 Ų | 142.1 | 51% | 0.51 | 74% | 0.736 | S | S | . | * | | | trans | -51.7 | 97.8 | 163.3 | 172.3 | 0 | 0 | 0 | 0 | 106.2 | S27 K31 | S27-S29 PolarHBondContact O-N 3.06Å; S29-K31 PolarHBondContact O-N 2.91Å; S29-K31 WeakPolarHBondContact OG-CG 3.37Å; S29-K31 PolarHBondContact OG-N 2.93Å |
| 30 | T | 62.8 | Low | 64.2 | Low | 106 Ų | 106 | 142.2 Ų | 142.2 | 65% | 0.65 | 74% | 0.741 | S | S | * | * | | | trans | -67.3 | 79.4 | 153.5 | 46.3 | 0 | 0 | 0 | 0 | 104.4 | F28 R32 | F28-T30 HydrophobicContact CD1-CG2 3.76Å; F28-T30 HydrophobicContact CE1-CG2 3.75Å; F28-T30 PolarHBondContact O-N 3.14Å; T30-R32 PolarHBondContact O-N 2.88Å; T30-R32 VanDerWaalsContact C-N 3.32Å |
| 31 | K | 67.2 | Low | 63.6 | Low | 187 Ų | 187 | 146.6 Ų | 146.6 | 81% | 0.813 | 76% | 0.76 | S | S | * | * | | | trans | -45.6 | 110.2 | 165.1 | -81.3 | -166.7 | 179.2 | -177.8 | 0 | 104.7 | S29 F33 | S29-K31 PolarHBondContact O-N 2.91Å; S29-K31 WeakPolarHBondContact OG-CG 3.37Å; S29-K31 PolarHBondContact OG-N 2.93Å; K31-F33 PolarHBondContact O-N 2.84Å |
| 32 | R | 70.7 | Confident | 63.3 | Low | 240 Ų | 240 | 148 Ų | 148 | 91% | 0.906 | 76% | 0.759 | S | S | * | * | | | trans | -61.1 | 109 | 176.2 | -70 | -177.1 | 177.1 | 161.6 | -1.3 | 105.6 | T30 | T30-R32 PolarHBondContact O-N 2.88Å; T30-R32 VanDerWaalsContact C-N 3.32Å |
| 33 | F | 62.6 | Low | 63 | Low | 143 Ų | 143 | 148.5 Ų | 148.5 | 63% | 0.627 | 76% | 0.755 | S | S | * | * | | | trans | 45.6 | 100.5 | 142.8 | -166 | -98.3 | 0 | 0 | 0 | 116.6 | K31 S35 | K31-F33 PolarHBondContact O-N 2.84Å; F33-S35 VanDerWaalsContact CE1-CB 3.41Å |
| 34 | D | 59.7 | Low | 62.9 | Low | 135 Ų | 135 | 151.4 Ų | 151.4 | 72% | 0.722 | 76% | 0.76 | S | S | * | * | | | trans | -105.1 | 108.2 | 154.6 | -176.5 | 16.5 | 0 | 0 | 0 | 109.2 | S36 | D34-S36 PolarHBondContact O-N 2.86Å; D34-S36 PolarHBondContact OD1-N 3.04Å; D34-S36 VanDerWaalsContact OD2-CB 3.23Å; D34-S36 WeakPolarHBondContact OD2-CB 3.49Å |
| 35 | S | 63.4 | Low | 62.9 | Low | 57 Ų | 57 | 149.9 Ų | 149.9 | 40% | 0.399 | 76% | 0.756 | S | S | . | * | | | trans | -67.2 | 17 | 174 | 32.4 | 0 | 0 | 0 | 0 | 114.5 | F33 K37 R38 | F33-S35 VanDerWaalsContact CE1-CB 3.41Å; S35-K37 PolarHBondContact O-N 3.03Å; S35-R38 WeakPolarHBondContact O-CB 3.28Å; S35-R38 PolarHBondContact O-N 2.89Å |
| 36 | S | 63 | Low | 63 | Low | 97 Ų | 97 | 149.1 Ų | 149.1 | 68% | 0.678 | 76% | 0.755 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -60.9 | -5.2 | 178.8 | -170.3 | 0 | 0 | 0 | 0 | 114.9 | D34 | D34-S36 PolarHBondContact O-N 2.86Å; D34-S36 PolarHBondContact OD1-N 3.04Å; D34-S36 VanDerWaalsContact OD2-CB 3.23Å; D34-S36 WeakPolarHBondContact OD2-CB 3.49Å |
| 37 | K | 61.5 | Low | 63.3 | Low | 204 Ų | 204 | 148.2 Ų | 148.2 | 89% | 0.887 | 75% | 0.748 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -100.9 | 6.9 | 167.6 | -67.2 | -75.8 | -174.8 | 174.1 | 0 | 114.6 | S35 C39 | S35-K37 PolarHBondContact O-N 3.03Å; K37-C39 PolarHBondContact O-N 3.13Å |
| 38 | R | 65.2 | Low | 63.4 | Low | 188 Ų | 188 | 151.7 Ų | 151.7 | 71% | 0.709 | 75% | 0.752 | S | S | * | * | S | Bend | trans | -90.9 | 83.9 | 172 | -153 | -179.6 | -71.4 | 178.3 | -5 | 108.5 | S35 C40 | S35-R38 WeakPolarHBondContact O-CB 3.28Å; S35-R38 PolarHBondContact O-N 2.89Å; R38-C40 PolarHBondContact O-N 3.04Å |
| 39 | C | 61.2 | Low | 63.8 | Low | 115 Ų | 115 | 150.2 Ų | 150.2 | 78% | 0.777 | 75% | 0.752 | S | S | * | * | | | trans | 1.2 | 100.6 | 168.7 | -62.3 | 0 | 0 | 0 | 0 | 116.3 | K37 | K37-C39 PolarHBondContact O-N 3.13Š|
| 40 | C | 63.8 | Low | 63.6 | Low | 134 Ų | 134 | 156.7 Ų | 156.7 | 91% | 0.905 | 77% | 0.772 | S | S | * | * | | | trans | -95.8 | 95.7 | 146.7 | -70.1 | 0 | 0 | 0 | 0 | 107.6 | R38 | R38-C40 PolarHBondContact O-N 3.04Š|
| 41 | K | 62.3 | Low | 63.7 | Low | 274 Ų | 274 | 161.3 Ų | 161.3 | 100% | 1.191 | 78% | 0.783 | S | S | * | * | | | trans | 70.1 | 0 | -178.4 | -86 | -170.4 | 174.4 | 177.3 | 0 | 117.7 | | |