| 1 | M | 54.8 | Low | 58.8 | Low | 252 Ų | 252 | 134.8 Ų | 134.8 | 100% | 1.241 | 83% | 0.833 | S | S | * | * | | | | 0 | 118.3 | 0 | -68.8 | -169.1 | -173.9 | 0 | 0 | 108.4 | | |
| 2 | A | 52.8 | Low | 59.4 | Low | 90 Ų | 90 | 133.7 Ų | 133.7 | 74% | 0.744 | 82% | 0.818 | S | S | * | * | | | trans | -173.5 | 107.2 | 156.1 | 0 | 0 | 0 | 0 | 0 | 106.9 | | |
| 3 | L | 60.3 | Low | 59.2 | Low | 158 Ų | 158 | 137.9 Ų | 137.9 | 83% | 0.827 | 82% | 0.823 | S | S | * | * | | | trans | -78.7 | 115.7 | 176.4 | -70.9 | 161.1 | 0 | 0 | 0 | 108.2 | | |
| 4 | N | 64.6 | Low | 58.9 | Low | 148 Ų | 148 | 142.8 Ų | 142.8 | 79% | 0.791 | 82% | 0.819 | S | S | * | * | | | trans | -119.7 | 88.5 | 168.6 | -72 | -28.9 | 0 | 0 | 0 | 108.8 | | |
| 5 | N | 61.5 | Low | 58.5 | Low | 143 Ų | 143 | 140.4 Ų | 140.4 | 77% | 0.765 | 82% | 0.815 | S | S | * | * | | | trans | -76.7 | 118.9 | 165 | -69.2 | -33.8 | 0 | 0 | 0 | 108.1 | | |
| 6 | V | 60.8 | Low | 58.6 | Low | 124 Ų | 124 | 146 Ų | 146 | 75% | 0.752 | 82% | 0.818 | S | S | * | * | | | trans | -116.7 | 106.1 | 165.5 | 179.3 | 0 | 0 | 0 | 0 | 107.4 | | |
| 7 | S | 57.7 | Low | 58.5 | Low | 109 Ų | 109 | 143.4 Ų | 143.4 | 76% | 0.762 | 81% | 0.806 | S | S | * | * | | | trans | -85.9 | 113 | 174.1 | -54.3 | 0 | 0 | 0 | 0 | 109.1 | | |
| 8 | L | 63.3 | Low | 58.2 | Low | 171 Ų | 171 | 140.7 Ų | 140.7 | 90% | 0.895 | 81% | 0.805 | S | S | * | * | | | trans | -91.3 | 101.6 | 163.8 | -67.8 | 176.4 | 0 | 0 | 0 | 108.1 | | |
| 9 | S | 60.4 | Low | 58 | Low | 115 Ų | 115 | 142.6 Ų | 142.6 | 80% | 0.804 | 81% | 0.806 | S | S | * | * | | | trans | -93.7 | 156.7 | 173 | -176 | 0 | 0 | 0 | 0 | 110.4 | | |
| 10 | A | 57.3 | Low | 57.9 | Low | 98 Ų | 98 | 138.9 Ų | 138.9 | 81% | 0.81 | 80% | 0.8 | S | S | * | * | | | trans | 88.4 | 83.9 | 163.3 | 0 | 0 | 0 | 0 | 0 | 117.9 | | |
| 11 | G | 53.7 | Low | 57.4 | Low | 75 Ų | 75 | 138 Ų | 138 | 77% | 0.773 | 80% | 0.802 | S | S | * | * | | | trans | -132.5 | 79.2 | 149 | 0 | 0 | 0 | 0 | 0 | 109.5 | Q13 | G11-Q13 VanDerWaalsContact C-N 3.28Å; G11-Q13 PolarHBondContact O-N 3.4Å |
| 12 | D | 65.7 | Low | 57 | Low | 121 Ų | 121 | 131.3 Ų | 131.3 | 65% | 0.647 | 78% | 0.78 | S | S | * | * | | | trans | -66.9 | 83.6 | 168.7 | 176.5 | 32 | 0 | 0 | 0 | 109 | R14 | D12-R14 VanDerWaalsContact C-N 3.34Å; D12-R14 PolarHBondContact O-N 3.17Å; D12-R14 VanDerWaalsContact OD1-CG 3.32Å; D12-R14 WeakPolarHBondContact OD1-CG 3.43Å; D12-R14 WeakPolarHBondContact OD2-CG 3.48Å; D12-R14 IonicContact OD2-CZ 3.98Å; D12-R14 IonicContact OD2-NE 3.1Å; D12-R14 PolarHBondContact OD2-NE 3.08Å; D12-R14 VanDerWaalsContact OD2-NE 3.1Å |
| 13 | Q | 56.4 | Low | 57.3 | Low | 189 Ų | 189 | 135.9 Ų | 135.9 | 88% | 0.883 | 79% | 0.786 | S | S | * | * | | | trans | -88 | 86.1 | 163.2 | -118.3 | -178.8 | 3.2 | 0 | 0 | 108.2 | G11 S15 | G11-Q13 VanDerWaalsContact C-N 3.28Å; G11-Q13 PolarHBondContact O-N 3.4Å; Q13-S15 PolarHBondContact O-N 2.97Å |
| 14 | R | 54.9 | Low | 57 | Low | 206 Ų | 206 | 132.6 Ų | 132.6 | 78% | 0.777 | 78% | 0.776 | S | S | * | * | | | trans | -51 | 89.7 | 159.2 | -65.4 | 177.6 | 177.6 | -167 | -11.2 | 108.8 | D12 R16 | D12-R14 VanDerWaalsContact C-N 3.34Å; D12-R14 PolarHBondContact O-N 3.17Å; D12-R14 VanDerWaalsContact OD1-CG 3.32Å; D12-R14 WeakPolarHBondContact OD1-CG 3.43Å; D12-R14 WeakPolarHBondContact OD2-CG 3.48Å; D12-R14 IonicContact OD2-CZ 3.98Å; D12-R14 IonicContact OD2-NE 3.1Å; D12-R14 PolarHBondContact OD2-NE 3.08Å; D12-R14 VanDerWaalsContact OD2-NE 3.1Å; R14-R16 PolarHBondContact O-N 3.3Å |
| 15 | S | 53.8 | Low | 56.5 | Low | 107 Ų | 107 | 132.8 Ų | 132.8 | 75% | 0.748 | 78% | 0.777 | S | S | * | * | | | trans | -67.7 | 91.3 | 155.9 | -175.7 | 0 | 0 | 0 | 0 | 105.4 | Q13 V17 | Q13-S15 PolarHBondContact O-N 2.97Å; S15-V17 PolarHBondContact O-N 2.83Å |
| 16 | R | 58.8 | Low | 56.2 | Low | 230 Ų | 230 | 133.8 Ų | 133.8 | 87% | 0.868 | 78% | 0.782 | S | S | * | * | | | trans | -62 | 94.7 | 174.5 | -176.1 | -179.2 | -98.2 | -167.5 | -6.1 | 105.8 | R14 A18 | R14-R16 PolarHBondContact O-N 3.3Å; R16-A18 VanDerWaalsContact C-N 3.31Å; R16-A18 PolarHBondContact O-N 3.1Å |
| 17 | V | 58.2 | Low | 56.1 | Low | 102 Ų | 102 | 138 Ų | 138 | 62% | 0.618 | 78% | 0.784 | S | S | * | * | | | trans | -55.1 | 99.4 | 169.1 | -177.7 | 0 | 0 | 0 | 0 | 106.3 | S15 H19 | S15-V17 PolarHBondContact O-N 2.83Å; V17-H19 VanDerWaalsContact C-N 3.26Å; V17-H19 VanDerWaalsContact CG1-ND1 3.31Å; V17-H19 WeakPolarHBondContact CG1-ND1 3.48Å; V17-H19 PolarHBondContact O-N 3.02Å |
| 18 | A | 51.8 | Low | 55.5 | Low | 95 Ų | 95 | 138.5 Ų | 138.5 | 79% | 0.785 | 79% | 0.785 | S | S | * | * | | | trans | -70.6 | 94.6 | 164 | 0 | 0 | 0 | 0 | 0 | 106 | R16 G20 | R16-A18 VanDerWaalsContact C-N 3.31Å; R16-A18 PolarHBondContact O-N 3.1Å; A18-G20 PolarHBondContact O-N 3.2Å |
| 19 | H | 55.7 | Low | 55 | Low | 177 Ų | 177 | 141.1 Ų | 141.1 | 82% | 0.819 | 78% | 0.783 | S | S | * | * | | | trans | -60.5 | 101.3 | 160.7 | -75.9 | -14.5 | 0 | 0 | 0 | 108.3 | V17 | V17-H19 VanDerWaalsContact C-N 3.26Å; V17-H19 VanDerWaalsContact CG1-ND1 3.31Å; V17-H19 WeakPolarHBondContact CG1-ND1 3.48Å; V17-H19 PolarHBondContact O-N 3.02Å |
| 20 | G | 54.4 | Low | 55 | Low | 67 Ų | 67 | 139.8 Ų | 139.8 | 69% | 0.691 | 78% | 0.778 | S | S | * | * | | | trans | -129.2 | 83.3 | 163 | 0 | 0 | 0 | 0 | 0 | 107.6 | A18 S22 | A18-G20 PolarHBondContact O-N 3.2Å; G20-S22 PolarHBondContact O-N 3.12Å; G20-S22 VanDerWaalsContact O-N 3.1Å |
| 21 | S | 48.4 | Very low | 55.1 | Low | 121 Ų | 121 | 140.7 Ų | 140.7 | 85% | 0.846 | 78% | 0.779 | S | S | * | * | | | trans | -68.9 | 99.5 | 170.6 | 55.5 | 0 | 0 | 0 | 0 | 109 | H23 | S21-H23 VanDerWaalsContact C-N 3.32Å; S21-H23 PolarHBondContact O-N 3.07Å; S21-H23 VanDerWaalsContact O-N 3.15Å |
| 22 | S | 45.7 | Very low | 55.4 | Low | 111 Ų | 111 | 141.5 Ų | 141.5 | 78% | 0.776 | 78% | 0.778 | S | S | * | * | | | trans | -78 | 94.9 | 157.2 | 57.3 | 0 | 0 | 0 | 0 | 107.5 | G20 S24 | G20-S22 PolarHBondContact O-N 3.12Å; G20-S22 VanDerWaalsContact O-N 3.1Å; S22-S24 PolarHBondContact O-N 2.77Å; S22-S24 VanDerWaalsContact O-N 3.14Å |
| 23 | H | 58.8 | Low | 55 | Low | 186 Ų | 186 | 143.8 Ų | 143.8 | 86% | 0.861 | 79% | 0.789 | S | S | * | * | | | trans | -43.7 | 106.9 | 163.3 | 179.6 | 54.9 | 0 | 0 | 0 | 111.1 | S21 | S21-H23 VanDerWaalsContact C-N 3.32Å; S21-H23 PolarHBondContact O-N 3.07Å; S21-H23 VanDerWaalsContact O-N 3.15Å |
| 24 | S | 55.3 | Low | 55.4 | Low | 89 Ų | 89 | 139 Ų | 139 | 62% | 0.622 | 78% | 0.783 | S | S | * | * | | | trans | -159.2 | 111.2 | 157 | 60.5 | 0 | 0 | 0 | 0 | 110.7 | S22 | S22-S24 PolarHBondContact O-N 2.77Å; S22-S24 VanDerWaalsContact O-N 3.14Å |
| 25 | D | 53.3 | Low | 55.7 | Low | 152 Ų | 152 | 137.9 Ų | 137.9 | 81% | 0.813 | 79% | 0.788 | S | S | * | * | | | trans | 72.3 | 91.1 | 145.7 | -55.9 | -17.4 | 0 | 0 | 0 | 119 | R27 | D25-R27 PolarHBondContact O-N 2.88Å; D25-R27 VanDerWaalsContact O-N 3.17Å |
| 26 | L | 56.7 | Low | 55.9 | Low | 165 Ų | 165 | 139.5 Ų | 139.5 | 86% | 0.864 | 79% | 0.794 | S | S | * | * | | | trans | -35 | 111.3 | 147.2 | -59.6 | 165.9 | 0 | 0 | 0 | 111.7 | | |
| 27 | R | 56.7 | Low | 55.7 | Low | 212 Ų | 212 | 133.5 Ų | 133.5 | 80% | 0.8 | 79% | 0.787 | S | S | * | * | | | trans | -165.5 | 93.5 | 143.5 | -88.6 | -127.5 | 179.7 | -165 | 2.4 | 113.2 | D25 | D25-R27 PolarHBondContact O-N 2.88Å; D25-R27 VanDerWaalsContact O-N 3.17Å |
| 28 | P | 47 | Very low | 55.8 | Low | 119 Ų | 119 | 131.9 Ų | 131.9 | 77% | 0.773 | 79% | 0.79 | S | S | * | * | | | trans | -74 | 115 | 144.5 | -6.2 | 24.2 | 0 | 0 | 0 | 107.6 | A30 | P28-A30 PolarHBondContact O-N 3.28Š|
| 29 | R | 52.7 | Low | 56.3 | Low | 226 Ų | 226 | 133.3 Ų | 133.3 | 85% | 0.853 | 79% | 0.785 | S | S | * | * | | | trans | -70.3 | 79.4 | 164.4 | -84.6 | -178 | 173.4 | 178.5 | -1.3 | 108.3 | S31 | R29-S31 PolarHBondContact O-N 2.96Š|
| 30 | A | 59.5 | Low | 56.4 | Low | 87 Ų | 87 | 128.5 Ų | 128.5 | 72% | 0.719 | 78% | 0.783 | S | S | * | * | | | trans | -80.8 | 101.2 | 163.5 | 0 | 0 | 0 | 0 | 0 | 107.7 | P28 A32 | P28-A30 PolarHBondContact O-N 3.28Å; A30-A32 VanDerWaalsContact C-N 3.25Å; A30-A32 PolarHBondContact O-N 3.38Å |
| 31 | S | 59.6 | Low | 56.5 | Low | 118 Ų | 118 | 133.8 Ų | 133.8 | 83% | 0.825 | 79% | 0.788 | S | S | * | * | | | trans | -74.8 | 81.5 | 171.1 | -61.1 | 0 | 0 | 0 | 0 | 109 | R29 L33 | R29-S31 PolarHBondContact O-N 2.96Å; S31-L33 PolarHBondContact O-N 3.08Å |
| 32 | A | 60.8 | Low | 56.8 | Low | 91 Ų | 91 | 135.8 Ų | 135.8 | 75% | 0.752 | 79% | 0.788 | S | S | * | * | | | trans | -83.9 | 103.9 | 167.7 | 0 | 0 | 0 | 0 | 0 | 108.1 | A30 A34 | A30-A32 VanDerWaalsContact C-N 3.25Å; A30-A32 PolarHBondContact O-N 3.38Å; A32-A34 PolarHBondContact O-N 2.68Å |
| 33 | L | 57.3 | Low | 57.1 | Low | 169 Ų | 169 | 137.2 Ų | 137.2 | 89% | 0.885 | 79% | 0.791 | S | S | * | * | | | trans | -69.2 | 101.7 | 169.8 | -70.4 | 171.8 | 0 | 0 | 0 | 107.6 | S31 M35 | S31-L33 PolarHBondContact O-N 3.08Å; L33-M35 PolarHBondContact O-N 2.99Å |
| 34 | A | 64.7 | Low | 56.9 | Low | 90 Ų | 90 | 133.1 Ų | 133.1 | 74% | 0.744 | 78% | 0.784 | S | S | * | * | | | trans | -60.2 | 118.2 | 171.7 | 0 | 0 | 0 | 0 | 0 | 108.6 | A32 V36 | A32-A34 PolarHBondContact O-N 2.68Å; A34-V36 PolarHBondContact O-N 3.01Å |
| 35 | M | 61.3 | Low | 56.8 | Low | 181 Ų | 181 | 140.2 Ų | 140.2 | 89% | 0.892 | 80% | 0.797 | S | S | * | * | | | trans | -64 | 114.4 | 168.1 | -62.4 | -177.5 | -62.4 | 0 | 0 | 107.5 | L33 S37 | L33-M35 PolarHBondContact O-N 2.99Å; M35-S37 VanDerWaalsContact C-N 3.28Å; M35-S37 PolarHBondContact O-N 2.92Å |
| 36 | V | 56.7 | Low | 56.6 | Low | 142 Ų | 142 | 138.4 Ų | 138.4 | 86% | 0.861 | 79% | 0.794 | S | S | * | * | | | trans | -69.6 | 92.9 | 168.2 | 168.6 | 0 | 0 | 0 | 0 | 107 | A34 G38 | A34-V36 PolarHBondContact O-N 3.01Å; V36-G38 PolarHBondContact O-N 3.48Å |
| 37 | S | 54.8 | Low | 55.8 | Low | 104 Ų | 104 | 139.2 Ų | 139.2 | 73% | 0.727 | 79% | 0.793 | S | S | * | * | | | trans | -79.8 | 93.2 | 163.2 | -179.5 | 0 | 0 | 0 | 0 | 106.7 | M35 D39 | M35-S37 VanDerWaalsContact C-N 3.28Å; M35-S37 PolarHBondContact O-N 2.92Å; S37-D39 PolarHBondContact O-N 3.28Å |
| 38 | G | 60 | Low | 55.3 | Low | 67 Ų | 67 | 132.6 Ų | 132.6 | 69% | 0.691 | 78% | 0.784 | S | S | * | * | | | trans | -89.5 | 91.8 | 170.3 | 0 | 0 | 0 | 0 | 0 | 109 | V36 G40 | V36-G38 PolarHBondContact O-N 3.48Å; G38-G40 PolarHBondContact O-N 3.17Å; G38-G40 VanDerWaalsContact O-N 3.08Å |
| 39 | D | 63.3 | Low | 55.3 | Low | 126 Ų | 126 | 134 Ų | 134 | 67% | 0.674 | 78% | 0.783 | S | S | * | * | | | trans | -59.6 | 106.2 | 163.7 | -88.3 | -22.6 | 0 | 0 | 0 | 108.9 | S37 F41 | S37-D39 PolarHBondContact O-N 3.28Å; D39-F41 HydrophobicContact CB-CE2 4.38Å; D39-F41 WeakPolarHBondContact O-CD2 3.31Å; D39-F41 PolarHBondContact O-N 3.12Å |
| 40 | G | 56.7 | Low | 55.2 | Low | 76 Ų | 76 | 131.7 Ų | 131.7 | 78% | 0.784 | 78% | 0.782 | S | S | * | * | | | trans | -73.6 | 91.8 | 166.8 | 0 | 0 | 0 | 0 | 0 | 108.8 | G38 L42 | G38-G40 PolarHBondContact O-N 3.17Å; G38-G40 VanDerWaalsContact O-N 3.08Å; G40-L42 PolarHBondContact O-N 2.85Å |
| 41 | F | 56.7 | Low | 55.1 | Low | 178 Ų | 178 | 135.3 Ų | 135.3 | 78% | 0.781 | 79% | 0.788 | S | S | * | * | | | trans | -51.3 | 121.9 | 173.7 | -79.6 | -95.2 | 0 | 0 | 0 | 110.3 | D39 V43 | D39-F41 HydrophobicContact CB-CE2 4.38Å; D39-F41 WeakPolarHBondContact O-CD2 3.31Å; D39-F41 PolarHBondContact O-N 3.12Å; F41-V43 PolarHBondContact O-N 2.8Å |
| 42 | L | 55.7 | Low | 54.8 | Low | 163 Ų | 163 | 132.8 Ų | 132.8 | 85% | 0.853 | 78% | 0.781 | S | S | * | * | | | trans | -53.3 | 112.7 | 156.1 | -67.4 | 175.1 | 0 | 0 | 0 | 106.6 | G40 S44 | G40-L42 PolarHBondContact O-N 2.85Å; L42-S44 VanDerWaalsContact C-N 3.28Å; L42-S44 PolarHBondContact O-N 3.19Å |
| 43 | V | 51.9 | Low | 54.6 | Low | 140 Ų | 140 | 134.8 Ų | 134.8 | 85% | 0.848 | 79% | 0.786 | S | S | * | * | | | trans | -57.9 | 101.7 | 164.8 | 168.8 | 0 | 0 | 0 | 0 | 106.3 | F41 R45 | F41-V43 PolarHBondContact O-N 2.8Å; V43-R45 PolarHBondContact O-N 3.15Å |
| 44 | S | 53.9 | Low | 54.4 | Low | 101 Ų | 101 | 137.3 Ų | 137.3 | 71% | 0.706 | 78% | 0.784 | S | S | * | * | | | trans | -65.4 | 119 | 171.3 | 42.7 | 0 | 0 | 0 | 0 | 108 | L42 P46 | L42-S44 VanDerWaalsContact C-N 3.28Å; L42-S44 PolarHBondContact O-N 3.19Å; S44-P46 WeakPolarHBondContact O-CD 3.32Å |
| 45 | R | 54.1 | Low | 54 | Low | 237 Ų | 237 | 141.2 Ų | 141.2 | 89% | 0.894 | 79% | 0.787 | S | S | * | * | | | trans | -38.3 | 121.3 | 166.3 | -148.8 | -179.1 | -177.9 | -175.9 | -1 | 111.4 | V43 | V43-R45 PolarHBondContact O-N 3.15Š|
| 46 | P | 49.5 | Very low | 53.6 | Low | 114 Ų | 114 | 137.4 Ų | 137.4 | 74% | 0.74 | 78% | 0.784 | S | S | * | * | | | trans | -85.6 | 118.9 | 162.4 | -3.9 | 22.3 | 0 | 0 | 0 | 109.1 | S44 | S44-P46 WeakPolarHBondContact O-CD 3.32Š|
| 47 | E | 39.4 | Very low | 53.2 | Low | 182 Ų | 182 | 138.7 Ų | 138.7 | 85% | 0.85 | 79% | 0.785 | S | S | * | * | | | trans | 85.2 | 108.4 | 145.6 | -136.2 | 155.4 | -161.7 | 0 | 0 | 118.8 | | |
| 48 | A | 45.5 | Very low | 53.4 | Low | 73 Ų | 73 | 144.4 Ų | 144.4 | 60% | 0.603 | 79% | 0.791 | S | S | * | * | | | trans | -85.4 | 116.9 | 165.8 | 0 | 0 | 0 | 0 | 0 | 109.2 | | |
| 49 | I | 47.7 | Very low | 52.9 | Low | 149 Ų | 149 | 147.1 Ų | 147.1 | 76% | 0.764 | 80% | 0.796 | S | S | * | * | | | trans | -101.9 | 99.2 | 147.2 | -60.3 | 175.4 | 0 | 0 | 0 | 105.6 | L51 | I49-L51 HydrophobicContact CG2-CD1 4.38Å; I49-L51 HydrophobicContact CG2-CG 4.43Å; I49-L51 PolarHBondContact O-N 3.14Å |
| 50 | H | 51.1 | Low | 52.6 | Low | 177 Ų | 177 | 146.6 Ų | 146.6 | 82% | 0.819 | 80% | 0.802 | S | S | * | * | | | trans | -72.7 | 101.2 | 173.2 | -83.9 | -80.4 | 0 | 0 | 0 | 109.8 | | |
| 51 | L | 57.1 | Low | 52.3 | Low | 163 Ų | 163 | 149.7 Ų | 149.7 | 85% | 0.853 | 81% | 0.806 | S | S | * | * | | | trans | -120.6 | 84.1 | 159.9 | -79.2 | 168.7 | 0 | 0 | 0 | 110 | I49 | I49-L51 HydrophobicContact CG2-CD1 4.38Å; I49-L51 HydrophobicContact CG2-CG 4.43Å; I49-L51 PolarHBondContact O-N 3.14Å |
| 52 | G | 53.1 | Low | 52 | Low | 66 Ų | 66 | 150.3 Ų | 150.3 | 68% | 0.68 | 80% | 0.803 | S | S | * | * | | | trans | 79.2 | 151.1 | 151.5 | 0 | 0 | 0 | 0 | 0 | 118.7 | R54 | G52-R54 PolarHBondContact O-N 2.85Š|
| 53 | P | 55.7 | Low | 52 | Low | 132 Ų | 132 | 147.8 Ų | 147.8 | 86% | 0.857 | 81% | 0.806 | S | S | * | * | | | trans | -87.7 | 103 | -176.9 | 33.1 | -28.8 | 0 | 0 | 0 | 110.8 | | |
| 54 | R | 54 | Low | 51.8 | Low | 223 Ų | 223 | 147.3 Ų | 147.3 | 84% | 0.842 | 79% | 0.794 | S | S | * | * | | | trans | -143.6 | 112.4 | 168.7 | -77.2 | -167 | 172 | 167.9 | -2.8 | 114.5 | G52 | G52-R54 PolarHBondContact O-N 2.85Š|
| 55 | Q | 55.7 | Low | 51.7 | Low | 171 Ų | 171 | 147.3 Ų | 147.3 | 80% | 0.799 | 79% | 0.794 | S | S | * | * | | | trans | 73 | 107.4 | 138.3 | -57.9 | 178.6 | 27.9 | 0 | 0 | 118.3 | L57 | Q55-L57 PolarHBondContact O-N 2.88Å; Q55-L57 VanDerWaalsContact O-N 3.08Å |
| 56 | A | 52.7 | Low | 51.8 | Low | 101 Ų | 101 | 147.3 Ų | 147.3 | 84% | 0.835 | 79% | 0.794 | S | S | * | * | | | trans | -59.5 | 104.7 | 163.1 | 0 | 0 | 0 | 0 | 0 | 110.2 | R58 | A56-R58 VanDerWaalsContact C-N 3.34Å; A56-R58 PolarHBondContact O-N 3.1Å |
| 57 | L | 48.9 | Very low | 52 | Low | 169 Ų | 169 | 153.5 Ų | 153.5 | 89% | 0.885 | 80% | 0.803 | S | S | * | * | | | trans | -71.7 | 89.8 | 171.7 | -164.6 | 79.5 | 0 | 0 | 0 | 108.5 | Q55 P59 | Q55-L57 PolarHBondContact O-N 2.88Å; Q55-L57 VanDerWaalsContact O-N 3.08Å; L57-P59 WeakPolarHBondContact O-CD 3.46Å |
| 58 | R | 58.2 | Low | 52.5 | Low | 224 Ų | 224 | 151 Ų | 151 | 85% | 0.845 | 80% | 0.799 | S | S | * | * | | | trans | -65.9 | 125.9 | 165.6 | -83 | -158.9 | 167.3 | -164 | -2.1 | 108.5 | A56 S60 | A56-R58 VanDerWaalsContact C-N 3.34Å; A56-R58 PolarHBondContact O-N 3.1Å; R58-S60 PolarHBondContact O-N 3.17Å; R58-S60 VanDerWaalsContact O-N 3.12Å |
| 59 | P | 50.4 | Low | 52.6 | Low | 125 Ų | 125 | 155 Ų | 155 | 81% | 0.812 | 81% | 0.811 | S | S | * | * | | | trans | -65 | 116.3 | 170.2 | 21.8 | -26.2 | 0 | 0 | 0 | 108.9 | L57 V61 | L57-P59 WeakPolarHBondContact O-CD 3.46Å; P59-V61 PolarHBondContact O-N 2.87Å |
| 60 | S | 56.4 | Low | 52.4 | Low | 114 Ų | 114 | 151.6 Ų | 151.6 | 80% | 0.797 | 81% | 0.813 | S | S | * | * | | | trans | -68 | 113.1 | 179.8 | 51.7 | 0 | 0 | 0 | 0 | 111.4 | R58 | R58-S60 PolarHBondContact O-N 3.17Å; R58-S60 VanDerWaalsContact O-N 3.12Å |
| 61 | V | 51.4 | Low | 52.2 | Low | 141 Ų | 141 | 147.6 Ų | 147.6 | 86% | 0.855 | 82% | 0.819 | S | S | * | * | | | trans | -115 | 108.5 | 151 | -179.8 | 0 | 0 | 0 | 0 | 106.9 | P59 A63 | P59-V61 PolarHBondContact O-N 2.87Å; V61-A63 PolarHBondContact O-N 3.18Å |
| 62 | R | 48.7 | Very low | 51.8 | Low | 192 Ų | 192 | 143.2 Ų | 143.2 | 73% | 0.725 | 81% | 0.813 | S | S | * | * | | | trans | -47.1 | 107.5 | 179.8 | -176.8 | 178.1 | 173.6 | 167.9 | -2.3 | 111.2 | E64 | R62-E64 VanDerWaalsContact C-N 3.35Å; R62-E64 HydrophobicContact CG-CB 4.21Å; R62-E64 IonicContact CZ-OE1 3.73Å; R62-E64 IonicContact CZ-OE2 2.99Å; R62-E64 IonicContact NE-OE1 3.75Å; R62-E64 IonicContact NE-OE2 2.68Å; R62-E64 PolarHBondContact NE-OE2 3.46Å; R62-E64 VanDerWaalsContact NH2-CD 3.25Å; R62-E64 IonicContact NH2-OE1 2.88Å; R62-E64 PolarHBondContact NH2-OE1 3.4Å; R62-E64 IonicContact NH2-OE2 2.85Å; R62-E64 PolarHBondContact NH2-OE2 3.04Å; R62-E64 PolarHBondContact O-N 2.97Å; R62-E64 VanDerWaalsContact O-N 3.12Å |
| 63 | A | 56.4 | Low | 51.5 | Low | 110 Ų | 110 | 151.8 Ų | 151.8 | 91% | 0.909 | 83% | 0.825 | S | S | * | * | | | trans | -76.7 | 89.2 | 163.8 | 0 | 0 | 0 | 0 | 0 | 108.2 | V61 | V61-A63 PolarHBondContact O-N 3.18Š|
| 64 | E | 48.1 | Very low | 51.4 | Low | 130 Ų | 130 | 150 Ų | 150 | 61% | 0.607 | 82% | 0.816 | S | S | * | * | | | trans | -91.7 | 123.8 | 176.6 | -171.3 | 146.6 | -145.9 | 0 | 0 | 111.5 | R62 | R62-E64 VanDerWaalsContact C-N 3.35Å; R62-E64 HydrophobicContact CG-CB 4.21Å; R62-E64 IonicContact CZ-OE1 3.73Å; R62-E64 IonicContact CZ-OE2 2.99Å; R62-E64 IonicContact NE-OE1 3.75Å; R62-E64 IonicContact NE-OE2 2.68Å; R62-E64 PolarHBondContact NE-OE2 3.46Å; R62-E64 VanDerWaalsContact NH2-CD 3.25Å; R62-E64 IonicContact NH2-OE1 2.88Å; R62-E64 PolarHBondContact NH2-OE1 3.4Å; R62-E64 IonicContact NH2-OE2 2.85Å; R62-E64 PolarHBondContact NH2-OE2 3.04Å; R62-E64 PolarHBondContact O-N 2.97Å; R62-E64 VanDerWaalsContact O-N 3.12Å |
| 65 | S | 52 | Low | 51.8 | Low | 101 Ų | 101 | 145.2 Ų | 145.2 | 71% | 0.706 | 81% | 0.814 | S | S | * | * | | | trans | 75 | 86.5 | 147.2 | -175.6 | 0 | 0 | 0 | 0 | 119.2 | | |
| 66 | R | 55.6 | Low | 51.5 | Low | 237 Ų | 237 | 142.9 Ų | 142.9 | 89% | 0.894 | 81% | 0.811 | S | S | * | * | | | trans | -50.4 | 121.4 | 145.2 | 177.7 | -162.9 | -55.8 | -129.8 | 1.4 | 112.1 | | |
| 67 | R | 54.4 | Low | 51.6 | Low | 243 Ų | 243 | 149.1 Ų | 149.1 | 92% | 0.917 | 81% | 0.813 | S | S | * | * | | | trans | -154.6 | 148.9 | 136.5 | -70.2 | -152.3 | -176.1 | -159.5 | 0.6 | 112.3 | | |
| 68 | V | 48.4 | Very low | 51.8 | Low | 129 Ų | 129 | 150.8 Ų | 150.8 | 78% | 0.782 | 81% | 0.814 | S | S | * | * | | | trans | -85.1 | 153.3 | -170.3 | 135.9 | 0 | 0 | 0 | 0 | 112.8 | | |
| 69 | N | 47.6 | Very low | 51.6 | Low | 159 Ų | 159 | 147.6 Ų | 147.6 | 85% | 0.85 | 81% | 0.812 | S | S | * | * | | | trans | 35.1 | 129.7 | 159.7 | -71.8 | 0.4 | 0 | 0 | 0 | 121.3 | | |
| 70 | G | 44.3 | Very low | 51.7 | Low | 77 Ų | 77 | 149.3 Ų | 149.3 | 79% | 0.794 | 81% | 0.814 | S | S | * | * | | | trans | 152.1 | 98.4 | 143.1 | 0 | 0 | 0 | 0 | 0 | 116.9 | | |
| 71 | G | 46.5 | Very low | 51.7 | Low | 92 Ų | 92 | 147.7 Ų | 147.7 | 95% | 0.948 | 82% | 0.815 | S | S | * | * | | | trans | 83 | 134.9 | 130.3 | 0 | 0 | 0 | 0 | 0 | 121.1 | | |
| 72 | G | 48.9 | Very low | 51.9 | Low | 72 Ų | 72 | 152.3 Ų | 152.3 | 74% | 0.742 | 82% | 0.817 | S | S | * | * | | | trans | 125.8 | 93.2 | 154.6 | 0 | 0 | 0 | 0 | 0 | 113.6 | | |
| 73 | R | 47.5 | Very low | 52 | Low | 246 Ų | 246 | 149.8 Ų | 149.8 | 93% | 0.928 | 81% | 0.813 | S | S | * | * | | | | 61.1 | 113.5 | 89.8 | -164.2 | -175.2 | -167.9 | -169.9 | 3.5 | 110.9 | | |
| 74 | S | 53.3 | Low | 52.2 | Low | 94 Ų | 94 | 150.5 Ų | 150.5 | 66% | 0.657 | 81% | 0.809 | S | S | * | * | | | cis | -169.5 | 167.3 | 11.2 | -87.6 | 0 | 0 | 0 | 0 | 107.9 | | |
| 75 | P | 63.1 | Low | 52.5 | Low | 123 Ų | 123 | 150.6 Ų | 150.6 | 80% | 0.799 | 81% | 0.814 | S | S | * | * | | | trans | -87.4 | 136.3 | 178.5 | 34.1 | -30.2 | 0 | 0 | 0 | 111.5 | | |
| 76 | T | 49.1 | Very low | 52.5 | Low | 122 Ų | 122 | 148.8 Ų | 148.8 | 75% | 0.748 | 81% | 0.811 | S | S | * | * | | | trans | -138 | 98.7 | 171 | 49.3 | 0 | 0 | 0 | 0 | 112.6 | | |
| 77 | R | 54.1 | Low | 52.6 | Low | 231 Ų | 231 | 147.7 Ų | 147.7 | 87% | 0.872 | 81% | 0.807 | S | S | * | * | | | trans | 62.9 | 106.5 | 135.8 | -55.4 | -178 | -168.7 | -149.9 | 1.6 | 117.3 | I79 | R77-I79 PolarHBondContact O-N 3.22Å; R77-I79 VanDerWaalsContact O-N 3.13Å |
| 78 | F | 52.9 | Low | 52.5 | Low | 205 Ų | 205 | 139.2 Ų | 139.2 | 90% | 0.899 | 80% | 0.795 | S | S | * | * | | | trans | -51.5 | 116.3 | 150.6 | -67.4 | -82.7 | 0 | 0 | 0 | 108.5 | N80 | F78-N80 PolarHBondContact O-N 3.14Å; F78-N80 VanDerWaalsContact O-N 3.14Å |
| 79 | I | 54.2 | Low | 52.7 | Low | 157 Ų | 157 | 141.4 Ų | 141.4 | 81% | 0.805 | 79% | 0.79 | S | S | * | * | | | trans | -70.9 | 106.7 | 169.2 | -63.3 | 176.2 | 0 | 0 | 0 | 105.9 | R77 G81 | R77-I79 PolarHBondContact O-N 3.22Å; R77-I79 VanDerWaalsContact O-N 3.13Å; I79-G81 PolarHBondContact O-N 3.47Å |
| 80 | N | 52.6 | Low | 53.2 | Low | 161 Ų | 161 | 138.6 Ų | 138.6 | 86% | 0.861 | 78% | 0.782 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -51.6 | 122.6 | 162.5 | -79.9 | -33.3 | 0 | 0 | 0 | 108.4 | F78 | F78-N80 PolarHBondContact O-N 3.14Å; F78-N80 VanDerWaalsContact O-N 3.14Å |
| 81 | G | 57.5 | Low | 53.9 | Low | 79 Ų | 79 | 144.6 Ų | 144.6 | 81% | 0.814 | 78% | 0.781 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 124.9 | 20.1 | 164.5 | 0 | 0 | 0 | 0 | 0 | 118.5 | I79 | I79-G81 PolarHBondContact O-N 3.47Š|
| 82 | R | 54.7 | Low | 54.5 | Low | 238 Ų | 238 | 148.2 Ų | 148.2 | 90% | 0.898 | 77% | 0.773 | S | S | * | * | | | trans | -120.2 | 101.7 | 163.8 | -156.6 | 173.7 | -170.5 | 177.8 | 2.7 | 110.7 | | |
| 83 | E | 51.6 | Low | 55.2 | Low | 139 Ų | 139 | 149 Ų | 149 | 65% | 0.65 | 77% | 0.773 | S | S | * | * | | | trans | -44.9 | 126.5 | 169.9 | -178.1 | -166.5 | -155.1 | 0 | 0 | 110.6 | D85 | E83-D85 HydrophobicContact CG-CB 4.25Å; E83-D85 PolarHBondContact O-N 2.9Å |
| 84 | P | 58.9 | Low | 56.1 | Low | 125 Ų | 125 | 148.4 Ų | 148.4 | 81% | 0.812 | 77% | 0.771 | S | S | * | * | | | trans | -76.9 | 81.7 | 165.8 | 32 | -30.5 | 0 | 0 | 0 | 107.4 | G86 | P84-G86 PolarHBondContact O-N 2.94Š|
| 85 | D | 55.6 | Low | 56.6 | Low | 133 Ų | 133 | 153.7 Ų | 153.7 | 71% | 0.711 | 78% | 0.782 | S | S | * | * | | | trans | -75.9 | 67.4 | 170.6 | -135.3 | 1.2 | 0 | 0 | 0 | 108.2 | E83 | E83-D85 HydrophobicContact CG-CB 4.25Å; E83-D85 PolarHBondContact O-N 2.9Å |
| 86 | G | 51.9 | Low | 56.5 | Low | 63 Ų | 63 | 152.2 Ų | 152.2 | 65% | 0.649 | 77% | 0.774 | S | S | * | * | | | trans | -122.3 | 60.6 | -169.5 | 0 | 0 | 0 | 0 | 0 | 109.1 | P84 G88 | P84-G86 PolarHBondContact O-N 2.94Å; G86-G88 PolarHBondContact O-N 2.73Å |
| 87 | R | 57 | Low | 57.6 | Low | 213 Ų | 213 | 151.8 Ų | 151.8 | 80% | 0.804 | 77% | 0.774 | S | S | * | * | | | trans | -69.5 | 44.3 | 164 | -107.1 | -176 | -147 | -123.4 | -0.1 | 111.4 | R89 | R87-R89 PolarHBondContact O-N 2.94Š|
| 88 | G | 52.9 | Low | 57.7 | Low | 66 Ų | 66 | 149.5 Ų | 149.5 | 68% | 0.68 | 77% | 0.766 | S | S | * | * | | | trans | -71.9 | 80.6 | 160.7 | 0 | 0 | 0 | 0 | 0 | 107.7 | G86 S90 | G86-G88 PolarHBondContact O-N 2.73Å; G88-S90 PolarHBondContact O-N 3.04Å |
| 89 | R | 53.3 | Low | 58.3 | Low | 174 Ų | 174 | 145.1 Ų | 145.1 | 66% | 0.657 | 76% | 0.758 | S | S | * | * | | | trans | -62.9 | 85.2 | 162.9 | -71.9 | -177.8 | 174.3 | -171.1 | -1.3 | 106.4 | R87 R91 | R87-R89 PolarHBondContact O-N 2.94Å; R89-R91 PolarHBondContact O-N 2.78Å |
| 90 | S | 57.1 | Low | 58.9 | Low | 100 Ų | 100 | 141.2 Ų | 141.2 | 70% | 0.699 | 76% | 0.757 | S | S | * | * | | | trans | -66.5 | 72.4 | 160.1 | 71.7 | 0 | 0 | 0 | 0 | 107 | G88 Q92 | G88-S90 PolarHBondContact O-N 3.04Å; S90-Q92 PolarHBondContact O-N 2.9Å |
| 91 | R | 60 | Low | 59.5 | Low | 203 Ų | 203 | 138.3 Ų | 138.3 | 77% | 0.766 | 75% | 0.745 | S | S | * | * | | | trans | -69.7 | 82.6 | 150 | -68.9 | -173.6 | -179.7 | -136.8 | 0 | 103.6 | R89 A93 | R89-R91 PolarHBondContact O-N 2.78Å; R91-A93 PolarHBondContact O-N 2.73Å |
| 92 | Q | 58 | Low | 60.2 | Low | 168 Ų | 168 | 140 Ų | 140 | 79% | 0.785 | 73% | 0.732 | S | S | * | * | | | trans | -48 | 100.2 | 148.9 | -81.5 | 162.1 | -19.9 | 0 | 0 | 103.8 | S90 R94 | S90-Q92 PolarHBondContact O-N 2.9Å; Q92-R94 PolarHBondContact O-N 2.75Å |
| 93 | A | 63.6 | Low | 61 | Low | 88 Ų | 88 | 133.2 Ų | 133.2 | 73% | 0.727 | 72% | 0.718 | S | S | * | * | | | trans | -62.1 | 93.9 | 173.4 | 0 | 0 | 0 | 0 | 0 | 103.5 | R91 F95 | R91-A93 PolarHBondContact O-N 2.73Å; A93-F95 PolarHBondContact O-N 3.13Å |
| 94 | R | 66.7 | Low | 62.1 | Low | 235 Ų | 235 | 130.5 Ų | 130.5 | 89% | 0.887 | 71% | 0.708 | S | S | * | * | | | trans | -51.3 | 115 | 170.3 | -67.3 | -177.8 | 179.6 | -168.8 | -1.4 | 103.4 | Q92 S96 | Q92-R94 PolarHBondContact O-N 2.75Å; R94-S96 PolarHBondContact O-N 2.9Å |
| 95 | F | 63 | Low | 63.1 | Low | 205 Ų | 205 | 129.4 Ų | 129.4 | 90% | 0.899 | 70% | 0.695 | S | S | * | * | | | trans | -36.9 | 111 | 176.6 | -89.3 | -93.9 | 0 | 0 | 0 | 108.2 | A93 P97 | A93-F95 PolarHBondContact O-N 3.13Å; F95-P97 VanDerWaalsContact O-CD 3.25Å; F95-P97 WeakPolarHBondContact O-CD 3.25Å |
| 96 | S | 61.1 | Low | 64.5 | Low | 91 Ų | 91 | 127.9 Ų | 127.9 | 64% | 0.636 | 69% | 0.686 | S | S | * | * | | | trans | -78.8 | 112.5 | 171.6 | 175.2 | 0 | 0 | 0 | 0 | 105.5 | R94 Y98 | R94-S96 PolarHBondContact O-N 2.9Å; S96-Y98 PolarHBondContact O-N 2.89Å; S96-Y98 VanDerWaalsContact O-N 3.14Å; S96-Y98 PolarHBondContact OG-O 3.44Å |
| 97 | P | 72.6 | Confident | 66 | Low | 113 Ų | 113 | 132.3 Ų | 132.3 | 73% | 0.734 | 68% | 0.683 | S | S | * | * | S | Bend | trans | -73.1 | -0.7 | -175.8 | 29.6 | -33.6 | 0 | 0 | 0 | 113.2 | F95 | F95-P97 VanDerWaalsContact O-CD 3.25Å; F95-P97 WeakPolarHBondContact O-CD 3.25Å |
| 98 | Y | 56.2 | Low | 67.5 | Low | 183 Ų | 183 | 124.6 Ų | 124.6 | 72% | 0.718 | 66% | 0.662 | S | S | * | * | S | Bend | trans | -105.4 | 125 | 175 | -64.3 | -75.4 | 0 | 0 | 0 | 109.6 | S96 G100 | S96-Y98 PolarHBondContact O-N 2.89Å; S96-Y98 VanDerWaalsContact O-N 3.14Å; S96-Y98 PolarHBondContact OG-O 3.44Å; Y98-G100 PolarHBondContact O-N 3.5Å |
| 99 | P | 65.3 | Low | 69.2 | Low | 113 Ų | 113 | 124.5 Ų | 124.5 | 73% | 0.734 | 65% | 0.648 | S | S | * | * | | | trans | -58.2 | 127.9 | 171.5 | 25.7 | -31.5 | 0 | 0 | 0 | 107.1 | V101 | P99-V101 PolarHBondContact O-N 2.98Š|
| 100 | G | 67.8 | Low | 70.9 | Confident | 75 Ų | 75 | 121.3 Ų | 121.3 | 77% | 0.773 | 64% | 0.644 | S | S | * | * | | | trans | -55.2 | 112.4 | 172.5 | 0 | 0 | 0 | 0 | 0 | 107.5 | Y98 E102 | Y98-G100 PolarHBondContact O-N 3.5Å; G100-E102 PolarHBondContact O-N 3.05Å |
| 101 | V | 64.5 | Low | 72.4 | Confident | 101 Ų | 101 | 121.2 Ų | 121.2 | 61% | 0.612 | 63% | 0.632 | S | S | * | * | | | trans | -62.9 | 114.6 | 174.2 | -166.5 | 0 | 0 | 0 | 0 | 105.3 | P99 P103 L106 | P99-V101 PolarHBondContact O-N 2.98Å; V101-P103 WeakPolarHBondContact O-CD 3.3Å; V101-L106 HydrophobicContact CG1-CD1 4.3Å; V101-L106 HydrophobicContact CG1-CG 4.23Å |
| 102 | E | 72.7 | Confident | 73.9 | Confident | 115 Ų | 115 | 118.3 Ų | 118.3 | 54% | 0.537 | 63% | 0.627 | S | S | . | * | | | trans | -62.7 | 123.9 | -174.7 | -139.7 | -145.6 | 175.8 | 0 | 0 | 108.1 | G100 D104 L105 | G100-E102 PolarHBondContact O-N 3.05Å; E102-D104 PolarHBondContact O-N 3.49Å; E102-L105 PolarHBondContact O-N 2.9Å |
| 103 | P | 71.3 | Confident | 75.4 | Confident | 94 Ų | 94 | 119.1 Ų | 119.1 | 61% | 0.61 | 62% | 0.623 | S | S | * | * | H | α-helix | trans | -57.1 | -23.9 | 179.6 | 22.9 | -34.1 | 0 | 0 | 0 | 111.9 | V101 L106 R107 | V101-P103 WeakPolarHBondContact O-CD 3.3Å; P103-L106 PolarHBondContact O-N 3.47Å; P103-R107 VanDerWaalsContact O-CB 3.25Å; P103-R107 WeakPolarHBondContact O-CB 3.4Å; P103-R107 PolarHBondContact O-N 3.1Å |
| 104 | D | 74.3 | Confident | 76.6 | Confident | 83 Ų | 83 | 120.5 Ų | 120.5 | 44% | 0.444 | 62% | 0.618 | S | S | . | * | H | α-helix | trans | -72.9 | -28.3 | 178 | -65.8 | -26.7 | 0 | 0 | 0 | 113.2 | E102 S108 | E102-D104 PolarHBondContact O-N 3.49Å; D104-S108 WeakPolarHBondContact O-CB 3.45Å; D104-S108 PolarHBondContact O-N 3.04Å; D104-S108 PolarHBondContact O-OG 3.34Å |
| 105 | L | 80.8 | Confident | 77.7 | Confident | 102 Ų | 102 | 115.5 Ų | 115.5 | 53% | 0.534 | 61% | 0.607 | S | S | . | * | H | α-helix | trans | -70.4 | -43.9 | 172.5 | -175.5 | 64.5 | 0 | 0 | 0 | 111.3 | E102 R107 S108 V109 | E102-L105 PolarHBondContact O-N 2.9Å; L105-R107 VanDerWaalsContact C-N 3.32Å; L105-R107 PolarHBondContact O-N 2.81Å; L105-S108 WeakPolarHBondContact CA-OG 3.49Å; L105-S108 PolarHBondContact O-N 3.14Å; L105-S108 PolarHBondContact O-OG 3.01Å; L105-V109 VanDerWaalsContact O-CG2 3.3Å; L105-V109 WeakPolarHBondContact O-CG2 3.28Å; L105-V109 PolarHBondContact O-N 3.26Å |
| 106 | L | 85.1 | Confident | 78.7 | Confident | 101 Ų | 101 | 108.6 Ų | 108.6 | 53% | 0.529 | 59% | 0.588 | S | S | . | * | H | α-helix | trans | -64.9 | -41 | 175.7 | -68.6 | 175.3 | 0 | 0 | 0 | 111.1 | V101 P103 V109 L110 | V101-L106 HydrophobicContact CG1-CD1 4.3Å; V101-L106 HydrophobicContact CG1-CG 4.23Å; P103-L106 PolarHBondContact O-N 3.47Å; L106-V109 PolarHBondContact O-N 2.86Å; L106-L110 WeakPolarHBondContact O-CB 3.41Å; L106-L110 PolarHBondContact O-N 3.49Å |
| 107 | R | 83.5 | Confident | 79.8 | Confident | 155 Ų | 155 | 109.2 Ų | 109.2 | 59% | 0.585 | 58% | 0.583 | S | S | * | * | H | α-helix | trans | -61.1 | -46.3 | 176.3 | -173.8 | 178.7 | -177 | 171.2 | 2.4 | 111.9 | P103 L105 L110 Q111 | P103-R107 VanDerWaalsContact O-CB 3.25Å; P103-R107 WeakPolarHBondContact O-CB 3.4Å; P103-R107 PolarHBondContact O-N 3.1Å; L105-R107 VanDerWaalsContact C-N 3.32Å; L105-R107 PolarHBondContact O-N 2.81Å; R107-L110 PolarHBondContact O-N 3.48Å; R107-Q111 WeakPolarHBondContact O-CB 3.43Å; R107-Q111 VanDerWaalsContact O-CG 3.24Å; R107-Q111 WeakPolarHBondContact O-CG 3.47Å; R107-Q111 PolarHBondContact O-N 3.38Å |
| 108 | S | 87.6 | Confident | 80.2 | Confident | 51 Ų | 51 | 105.7 Ų | 105.7 | 36% | 0.357 | 57% | 0.568 | S | S | . | * | H | α-helix | trans | -66.2 | -41.2 | 179.5 | 54.1 | 0 | 0 | 0 | 0 | 112.5 | D104 L105 L110 Q111 Q112 | D104-S108 WeakPolarHBondContact O-CB 3.45Å; D104-S108 PolarHBondContact O-N 3.04Å; D104-S108 PolarHBondContact O-OG 3.34Å; L105-S108 WeakPolarHBondContact CA-OG 3.49Å; L105-S108 PolarHBondContact O-N 3.14Å; L105-S108 PolarHBondContact O-OG 3.01Å; S108-L110 PolarHBondContact O-N 3.4Å; S108-Q111 PolarHBondContact O-N 3.43Å; S108-Q112 VanDerWaalsContact O-CB 3.3Å; S108-Q112 WeakPolarHBondContact O-CB 3.34Å; S108-Q112 PolarHBondContact O-N 2.89Å |
| 109 | V | 89.1 | Confident | 81.3 | Confident | 64 Ų | 64 | 99 Ų | 99 | 39% | 0.388 | 56% | 0.555 | S | S | . | * | H | α-helix | trans | -64.2 | -41.7 | 175.6 | 172.9 | 0 | 0 | 0 | 0 | 111.6 | L105 L106 R113 | L105-V109 VanDerWaalsContact O-CG2 3.3Å; L105-V109 WeakPolarHBondContact O-CG2 3.28Å; L105-V109 PolarHBondContact O-N 3.26Å; L106-V109 PolarHBondContact O-N 2.86Å; V109-R113 WeakPolarHBondContact O-CB 3.48Å; V109-R113 WeakPolarHBondContact O-CG 3.38Å; V109-R113 PolarHBondContact O-N 3.39Å |
| 110 | L | 88.9 | Confident | 81.7 | Confident | 108 Ų | 108 | 98 Ų | 98 | 57% | 0.565 | 55% | 0.546 | S | S | * | . | H | α-helix | trans | -64.4 | -46 | 175.4 | -96.4 | 148 | 0 | 0 | 0 | 111.8 | L106 R107 S108 Q112 R113 L114 | L106-L110 WeakPolarHBondContact O-CB 3.41Å; L106-L110 PolarHBondContact O-N 3.49Å; R107-L110 PolarHBondContact O-N 3.48Å; S108-L110 PolarHBondContact O-N 3.4Å; L110-Q112 PolarHBondContact O-N 3.03Å; L110-R113 PolarHBondContact O-N 2.94Å; L110-L114 WeakPolarHBondContact O-CB 3.3Å; L110-L114 WeakPolarHBondContact O-CG 3.33Å; L110-L114 PolarHBondContact O-N 2.88Å |
| 111 | Q | 89.3 | Confident | 82 | Confident | 98 Ų | 98 | 98.6 Ų | 98.6 | 46% | 0.458 | 53% | 0.531 | S | S | . | . | H | α-helix | trans | -60.1 | -46.2 | 176.4 | -76.4 | 174.9 | -32.6 | 0 | 0 | 111.3 | R107 S108 R113 L114 I115 | R107-Q111 WeakPolarHBondContact O-CB 3.43Å; R107-Q111 VanDerWaalsContact O-CG 3.24Å; R107-Q111 WeakPolarHBondContact O-CG 3.47Å; R107-Q111 PolarHBondContact O-N 3.38Å; S108-Q111 PolarHBondContact O-N 3.43Å; Q111-R113 VanDerWaalsContact C-N 3.34Å; Q111-R113 PolarHBondContact O-N 2.95Å; Q111-L114 PolarHBondContact O-N 3.5Å; Q111-I115 WeakPolarHBondContact O-CD1 3.31Å; Q111-I115 VanDerWaalsContact O-CG1 3.24Å; Q111-I115 WeakPolarHBondContact O-CG1 3.25Å; Q111-I115 PolarHBondContact O-N 3.41Å |
| 112 | Q | 91.2 | Very high | 82.2 | Confident | 141 Ų | 141 | 96.6 Ų | 96.6 | 66% | 0.659 | 53% | 0.525 | S | S | * | . | H | α-helix | trans | -61.6 | -42.3 | 178.8 | -171.2 | 175.9 | 8.7 | 0 | 0 | 111.9 | S108 L110 A116 | S108-Q112 VanDerWaalsContact O-CB 3.3Å; S108-Q112 WeakPolarHBondContact O-CB 3.34Å; S108-Q112 PolarHBondContact O-N 2.89Å; L110-Q112 PolarHBondContact O-N 3.03Å; Q112-A116 WeakPolarHBondContact O-CB 3.17Å; Q112-A116 PolarHBondContact O-N 2.78Å |
| 113 | R | 88.1 | Confident | 82 | Confident | 186 Ų | 186 | 93.9 Ų | 93.9 | 70% | 0.702 | 52% | 0.522 | S | S | * | . | H | α-helix | trans | -65.8 | -42.3 | 176.8 | -80.2 | -179.3 | 174.1 | -109 | 0.5 | 112.5 | V109 L110 Q111 A116 L117 | V109-R113 WeakPolarHBondContact O-CB 3.48Å; V109-R113 WeakPolarHBondContact O-CG 3.38Å; V109-R113 PolarHBondContact O-N 3.39Å; L110-R113 PolarHBondContact O-N 2.94Å; Q111-R113 VanDerWaalsContact C-N 3.34Å; Q111-R113 PolarHBondContact O-N 2.95Å; R113-A116 PolarHBondContact O-N 2.95Å; R113-L117 WeakPolarHBondContact O-CB 3.49Å; R113-L117 PolarHBondContact O-N 3.17Å |
| 114 | L | 90.4 | Very high | 81.8 | Confident | 117 Ų | 117 | 99.1 Ų | 99.1 | 61% | 0.613 | 53% | 0.53 | S | S | * | . | H | α-helix | trans | -66.2 | -39.8 | 179 | -73.7 | 171.1 | 0 | 0 | 0 | 112.1 | L110 Q111 L117 G118 | L110-L114 WeakPolarHBondContact O-CB 3.3Å; L110-L114 WeakPolarHBondContact O-CG 3.33Å; L110-L114 PolarHBondContact O-N 2.88Å; Q111-L114 PolarHBondContact O-N 3.5Å; L114-L117 PolarHBondContact O-N 3.35Å; L114-G118 PolarHBondContact O-N 2.98Å |
| 115 | I | 88.4 | Confident | 81.7 | Confident | 129 Ų | 129 | 101.3 Ų | 101.3 | 66% | 0.662 | 54% | 0.54 | S | S | * | . | H | α-helix | trans | -63.9 | -45.6 | 175.4 | -67 | 165.1 | 0 | 0 | 0 | 110.5 | Q111 L117 G118 G119 | Q111-I115 WeakPolarHBondContact O-CD1 3.31Å; Q111-I115 VanDerWaalsContact O-CG1 3.24Å; Q111-I115 WeakPolarHBondContact O-CG1 3.25Å; Q111-I115 PolarHBondContact O-N 3.41Å; I115-L117 VanDerWaalsContact C-N 3.34Å; I115-L117 PolarHBondContact O-N 2.99Å; I115-G118 PolarHBondContact O-N 2.94Å; I115-G119 PolarHBondContact O-N 3.5Å |
| 116 | A | 83.8 | Confident | 81 | Confident | 60 Ų | 60 | 101.1 Ų | 101.1 | 50% | 0.496 | 55% | 0.547 | S | S | . | . | H | α-helix | trans | -60.8 | -43.1 | 177.2 | 0 | 0 | 0 | 0 | 0 | 111.9 | Q112 R113 G119 V120 | Q112-A116 WeakPolarHBondContact O-CB 3.17Å; Q112-A116 PolarHBondContact O-N 2.78Å; R113-A116 PolarHBondContact O-N 2.95Å; A116-G119 PolarHBondContact O-N 3.31Å; A116-V120 VanDerWaalsContact O-CG2 3.28Å; A116-V120 WeakPolarHBondContact O-CG2 3.24Å; A116-V120 PolarHBondContact O-N 3.13Å; A116-V120 VanDerWaalsContact O-N 3.1Å |
| 117 | L | 85.5 | Confident | 79.5 | Confident | 104 Ų | 104 | 104.8 Ų | 104.8 | 55% | 0.545 | 57% | 0.574 | S | S | . | * | H | α-helix | trans | -64.4 | -45 | 176.6 | -118 | 158.8 | 0 | 0 | 0 | 112.2 | R113 L114 I115 G119 V120 I121 | R113-L117 WeakPolarHBondContact O-CB 3.49Å; R113-L117 PolarHBondContact O-N 3.17Å; L114-L117 PolarHBondContact O-N 3.35Å; I115-L117 VanDerWaalsContact C-N 3.34Å; I115-L117 PolarHBondContact O-N 2.99Å; L117-G119 VanDerWaalsContact C-N 3.34Å; L117-G119 PolarHBondContact O-N 2.95Å; L117-V120 PolarHBondContact O-N 2.91Å; L117-I121 HydrophobicContact CD2-CD1 3.79Å; L117-I121 HydrophobicContact CD2-CG1 4.32Å; L117-I121 VanDerWaalsContact O-CG1 3.29Å; L117-I121 WeakPolarHBondContact O-CG1 3.37Å; L117-I121 PolarHBondContact O-N 3.4Å |
| 118 | G | 81.1 | Confident | 79.3 | Confident | 39 Ų | 39 | 102.3 Ų | 102.3 | 40% | 0.402 | 57% | 0.573 | S | S | . | * | H | α-helix | trans | -61 | -41.5 | 177.4 | 0 | 0 | 0 | 0 | 0 | 112.5 | L114 I115 I121 A122 | L114-G118 PolarHBondContact O-N 2.98Å; I115-G118 PolarHBondContact O-N 2.94Å; G118-I121 PolarHBondContact O-N 3.44Å; G118-A122 WeakPolarHBondContact O-CB 3.33Å; G118-A122 PolarHBondContact O-N 3.28Å |
| 119 | G | 77.9 | Confident | 78.8 | Confident | 43 Ų | 43 | 105 Ų | 105 | 44% | 0.443 | 58% | 0.584 | S | S | . | * | H | α-helix | trans | -64.1 | -41.1 | 175.6 | 0 | 0 | 0 | 0 | 0 | 113.1 | I115 A116 L117 A122 A123 | I115-G119 PolarHBondContact O-N 3.5Å; A116-G119 PolarHBondContact O-N 3.31Å; L117-G119 VanDerWaalsContact C-N 3.34Å; L117-G119 PolarHBondContact O-N 2.95Å; G119-A122 PolarHBondContact O-N 3.46Å; G119-A123 VanDerWaalsContact O-CB 3.31Å; G119-A123 WeakPolarHBondContact O-CB 3.29Å; G119-A123 PolarHBondContact O-N 3.44Å |
| 120 | V | 75.2 | Confident | 78.3 | Confident | 91 Ų | 91 | 107.3 Ų | 107.3 | 55% | 0.552 | 60% | 0.595 | S | S | * | * | H | α-helix | trans | -65.7 | -40.9 | 176.7 | 171.7 | 0 | 0 | 0 | 0 | 111.4 | A116 L117 R124 | A116-V120 VanDerWaalsContact O-CG2 3.28Å; A116-V120 WeakPolarHBondContact O-CG2 3.24Å; A116-V120 PolarHBondContact O-N 3.13Å; A116-V120 VanDerWaalsContact O-N 3.1Å; L117-V120 PolarHBondContact O-N 2.91Å; V120-R124 WeakPolarHBondContact O-CB 3.24Å; V120-R124 WeakPolarHBondContact O-CG 3.48Å; V120-R124 PolarHBondContact O-N 2.98Å |
| 121 | I | 74.3 | Confident | 77.6 | Confident | 89 Ų | 89 | 107.2 Ų | 107.2 | 46% | 0.456 | 60% | 0.597 | S | S | . | * | H | α-helix | trans | -67.8 | -45.5 | 178 | -67.2 | 165.4 | 0 | 0 | 0 | 110.4 | L117 G118 A123 R124 I125 | L117-I121 HydrophobicContact CD2-CD1 3.79Å; L117-I121 HydrophobicContact CD2-CG1 4.32Å; L117-I121 VanDerWaalsContact O-CG1 3.29Å; L117-I121 WeakPolarHBondContact O-CG1 3.37Å; L117-I121 PolarHBondContact O-N 3.4Å; G118-I121 PolarHBondContact O-N 3.44Å; I121-A123 PolarHBondContact O-N 2.98Å; I121-R124 PolarHBondContact O-N 2.88Å; I121-R124 VanDerWaalsContact O-N 3.13Å; I121-I125 HydrophobicContact CG2-CD1 3.64Å; I121-I125 HydrophobicContact CG2-CG1 4.46Å; I121-I125 WeakPolarHBondContact O-CG1 3.5Å; I121-I125 PolarHBondContact O-N 3.33Å; I121-I125 VanDerWaalsContact O-N 3.08Å |
| 122 | A | 69 | Low | 76.9 | Confident | 58 Ų | 58 | 107.8 Ų | 107.8 | 48% | 0.479 | 61% | 0.606 | S | S | . | * | H | α-helix | trans | -60.5 | -44 | 178 | 0 | 0 | 0 | 0 | 0 | 112.1 | G118 G119 R124 I125 S126 | G118-A122 WeakPolarHBondContact O-CB 3.33Å; G118-A122 PolarHBondContact O-N 3.28Å; G119-A122 PolarHBondContact O-N 3.46Å; A122-R124 PolarHBondContact O-N 3.42Å; A122-I125 PolarHBondContact O-N 3.34Å; A122-S126 WeakPolarHBondContact O-CB 3.35Å; A122-S126 PolarHBondContact O-N 3.07Å; A122-S126 PolarHBondContact O-OG 3.25Å |
| 123 | A | 68.3 | Low | 75.9 | Confident | 59 Ų | 59 | 105.6 Ų | 105.6 | 49% | 0.488 | 60% | 0.602 | S | S | . | * | H | α-helix | trans | -66.2 | -24 | 177.3 | 0 | 0 | 0 | 0 | 0 | 113.6 | G119 I121 S126 | G119-A123 VanDerWaalsContact O-CB 3.31Å; G119-A123 WeakPolarHBondContact O-CB 3.29Å; G119-A123 PolarHBondContact O-N 3.44Å; I121-A123 PolarHBondContact O-N 2.98Å; A123-S126 PolarHBondContact O-OG 3.31Å |
| 124 | R | 65.6 | Low | 75.1 | Confident | 203 Ų | 203 | 99.9 Ų | 99.9 | 77% | 0.766 | 60% | 0.595 | S | S | * | * | H | α-helix | trans | -83.4 | -27 | 176.1 | -73.5 | -76.8 | -175.9 | -170.8 | -0.7 | 113.1 | V120 I121 A122 | V120-R124 WeakPolarHBondContact O-CB 3.24Å; V120-R124 WeakPolarHBondContact O-CG 3.48Å; V120-R124 PolarHBondContact O-N 2.98Å; I121-R124 PolarHBondContact O-N 2.88Å; I121-R124 VanDerWaalsContact O-N 3.13Å; A122-R124 PolarHBondContact O-N 3.42Å |
| 125 | I | 72.6 | Confident | 73.9 | Confident | 130 Ų | 130 | 98.5 Ų | 98.5 | 67% | 0.667 | 59% | 0.594 | S | S | * | * | H | α-helix | trans | -85.4 | -24 | 178.2 | -64.5 | 167.5 | 0 | 0 | 0 | 111.2 | I121 A122 V127 | I121-I125 HydrophobicContact CG2-CD1 3.64Å; I121-I125 HydrophobicContact CG2-CG1 4.46Å; I121-I125 WeakPolarHBondContact O-CG1 3.5Å; I121-I125 PolarHBondContact O-N 3.33Å; I121-I125 VanDerWaalsContact O-N 3.08Å; A122-I125 PolarHBondContact O-N 3.34Å; I125-V127 VanDerWaalsContact C-N 3.27Å; I125-V127 PolarHBondContact O-N 3.08Å |
| 126 | S | 66.3 | Low | 72.7 | Confident | 97 Ų | 97 | 96 Ų | 96 | 68% | 0.678 | 59% | 0.588 | S | S | * | * | | | trans | -84 | 8.3 | 178.8 | 69.8 | 0 | 0 | 0 | 0 | 114.9 | A122 A123 | A122-S126 WeakPolarHBondContact O-CB 3.35Å; A122-S126 PolarHBondContact O-N 3.07Å; A122-S126 PolarHBondContact O-OG 3.25Å; A123-S126 PolarHBondContact O-OG 3.31Å |
| 127 | V | 53.1 | Low | 71.7 | Confident | 179 Ų | 179 | 99.3 Ų | 99.3 | 100% | 1.085 | 60% | 0.596 | S | S | * | * | | | trans | -108.7 | 0 | 175 | 172.5 | 0 | 0 | 0 | 0 | 108.2 | I125 | I125-V127 VanDerWaalsContact C-N 3.27Å; I125-V127 PolarHBondContact O-N 3.08Å |