| 1 | M | 55.3 | Low | 67.9 | Low | 228 Ų | 228 | 144.9 Ų | 144.9 | 100% | 1.123 | 75% | 0.745 | S | S | * | * | | | | 0 | 100.2 | 0 | -173.2 | 76.2 | 175.4 | 0 | 0 | 107.3 | | |
| 2 | M | 65.9 | Low | 68.3 | Low | 167 Ų | 167 | 141.9 Ų | 141.9 | 82% | 0.823 | 75% | 0.746 | S | S | * | * | | | trans | -94.3 | 119.8 | 171.5 | -66.4 | -59.2 | -172.3 | 0 | 0 | 106.8 | Y4 | M2-Y4 PolarHBondContact O-N 3.18Å; M2-Y4 WeakPolarHBondContact O-CD2 3.49Å |
| 3 | A | 66.2 | Low | 68.2 | Low | 82 Ų | 82 | 139.8 Ų | 139.8 | 68% | 0.678 | 74% | 0.742 | S | S | * | * | | | trans | -65.2 | 117.1 | 178.4 | 0 | 0 | 0 | 0 | 0 | 108.7 | M5 | A3-M5 PolarHBondContact O-N 3.31Å; A3-M5 VanDerWaalsContact C-N 3.3Å |
| 4 | Y | 68.4 | Low | 68.3 | Low | 226 Ų | 226 | 138.3 Ų | 138.3 | 89% | 0.886 | 73% | 0.734 | S | S | * | * | | | trans | -69.9 | 91.6 | 172.3 | -63.5 | -93 | 0 | 0 | 0 | 107.5 | M2 N6 | M2-Y4 PolarHBondContact O-N 3.18Å; M2-Y4 WeakPolarHBondContact O-CD2 3.49Å; Y4-N6 PolarHBondContact O-N 3.06Å |
| 5 | M | 70.9 | Confident | 67.9 | Low | 168 Ų | 168 | 134.3 Ų | 134.3 | 83% | 0.828 | 73% | 0.729 | S | S | * | * | | | trans | -67.9 | 114.7 | 170.6 | -63 | -125.6 | 100.3 | 0 | 0 | 107 | A3 P7 | A3-M5 PolarHBondContact O-N 3.31Å; A3-M5 VanDerWaalsContact C-N 3.3Å; M5-P7 WeakPolarHBondContact O-CD 3.13Å |
| 6 | N | 68.8 | Low | 67.5 | Low | 145 Ų | 145 | 135.6 Ų | 135.6 | 78% | 0.775 | 73% | 0.734 | S | S | * | * | | | trans | -76.2 | 107.4 | 169.1 | -179.7 | 11.7 | 0 | 0 | 0 | 107.2 | Y4 G8 | Y4-N6 PolarHBondContact O-N 3.06Å; N6-G8 PolarHBondContact O-N 2.88Å |
| 7 | P | 68.3 | Low | 67.2 | Low | 93 Ų | 93 | 132.4 Ų | 132.4 | 60% | 0.604 | 73% | 0.73 | S | S | * | * | | | trans | -75.4 | 82.8 | 171.3 | 32.9 | -27.9 | 0 | 0 | 0 | 106 | M5 H10 | M5-P7 WeakPolarHBondContact O-CD 3.13Å; P7-H10 VanDerWaalsContact CB-NE2 3.3Å; P7-H10 WeakPolarHBondContact CB-NE2 3.28Å |
| 8 | G | 73.2 | Confident | 66.9 | Low | 33 Ų | 33 | 132.4 Ų | 132.4 | 34% | 0.34 | 73% | 0.728 | S | S | . | * | | | trans | -49.4 | 159.1 | 168.1 | 0 | 0 | 0 | 0 | 0 | 110 | N6 H10 | N6-G8 PolarHBondContact O-N 2.88Å; G8-H10 PolarHBondContact O-CD2 2.76Å; G8-H10 PolarHBondContact O-N 2.86Å |
| 9 | P | 68.1 | Low | 66.6 | Low | 97 Ų | 97 | 128.9 Ų | 128.9 | 63% | 0.63 | 71% | 0.714 | S | S | * | * | | | trans | -51.8 | 112.1 | -169.8 | 19.5 | -31.3 | 0 | 0 | 0 | 111.4 | Y11 | P9-Y11 PolarHBondContact O-N 2.81Å; P9-Y11 VanDerWaalsContact O-N 3.13Å; P9-Y11 WeakPolarHBondContact O-CD2 3.37Å; P9-Y11 VanDerWaalsContact O-CD2 3.3Å; P9-Y11 HydrophobicContact CB-CE2 3.75Å; P9-Y11 HydrophobicContact CB-CE1 4.44Å; P9-Y11 HydrophobicContact CB-CD2 4.42Å; P9-Y11 HydrophobicContact CG-CE2 3.78Å |
| 10 | H | 69 | Low | 66.4 | Low | 157 Ų | 157 | 124.1 Ų | 124.1 | 73% | 0.727 | 70% | 0.695 | S | S | * | * | | | trans | -80.4 | 91.9 | 177.7 | -71.1 | -91.8 | 0 | 0 | 0 | 108.1 | P7 G8 S12 | P7-H10 VanDerWaalsContact CB-NE2 3.3Å; P7-H10 WeakPolarHBondContact CB-NE2 3.28Å; G8-H10 PolarHBondContact O-CD2 2.76Å; G8-H10 PolarHBondContact O-N 2.86Å; H10-S12 PolarHBondContact O-N 3.02Å |
| 11 | Y | 72.8 | Confident | 66.1 | Low | 198 Ų | 198 | 123.8 Ų | 123.8 | 78% | 0.776 | 70% | 0.699 | S | S | * | * | | | trans | -75 | 103.5 | 171.1 | -57.8 | -78 | 0 | 0 | 0 | 108.6 | P9 V13 | P9-Y11 PolarHBondContact O-N 2.81Å; P9-Y11 VanDerWaalsContact O-N 3.13Å; P9-Y11 WeakPolarHBondContact O-CD2 3.37Å; P9-Y11 VanDerWaalsContact O-CD2 3.3Å; P9-Y11 HydrophobicContact CB-CE2 3.75Å; P9-Y11 HydrophobicContact CB-CE1 4.44Å; P9-Y11 HydrophobicContact CB-CD2 4.42Å; P9-Y11 HydrophobicContact CG-CE2 3.78Å; Y11-V13 PolarHBondContact O-N 2.84Å |
| 12 | S | 72.4 | Confident | 66.1 | Low | 109 Ų | 109 | 117.2 Ų | 117.2 | 76% | 0.762 | 68% | 0.675 | S | S | * | * | | | trans | -75.4 | 109 | 171.6 | 59.2 | 0 | 0 | 0 | 0 | 109.1 | H10 | H10-S12 PolarHBondContact O-N 3.02Š|
| 13 | V | 67.8 | Low | 65.6 | Low | 115 Ų | 115 | 112.6 Ų | 112.6 | 70% | 0.697 | 66% | 0.656 | S | S | * | * | | | trans | -77.2 | 123.5 | 168.9 | -105.5 | 0 | 0 | 0 | 0 | 108.9 | Y11 A15 | Y11-V13 PolarHBondContact O-N 2.84Å; V13-A15 PolarHBondContact O-N 3.29Å |
| 14 | N | 69.1 | Low | 65.1 | Low | 118 Ų | 118 | 113.7 Ų | 113.7 | 63% | 0.631 | 65% | 0.65 | S | S | * | * | | | trans | -62.5 | 122.7 | 173.5 | -70.9 | -25.7 | 0 | 0 | 0 | 108.7 | L16 A17 | N14-L16 PolarHBondContact O-N 3.27Å; N14-L16 VanDerWaalsContact O-N 3.12Å; N14-A17 HydrophobicContact CB-CB 4.36Å; N14-A17 PolarHBondContact O-N 3.46Å; N14-A17 WeakPolarHBondContact O-CB 3.46Å; N14-A17 VanDerWaalsContact O-CB 3.29Å; N14-A17 WeakPolarHBondContact O-CA 3.48Å |
| 15 | A | 62 | Low | 64.6 | Low | 79 Ų | 79 | 109.5 Ų | 109.5 | 65% | 0.653 | 64% | 0.643 | S | S | * | * | H | α-helix | trans | -57.5 | -28.2 | 176.8 | 0 | 0 | 0 | 0 | 0 | 112.3 | V13 A17 L18 S19 | V13-A15 PolarHBondContact O-N 3.29Å; A15-A17 PolarHBondContact O-N 3.35Å; A15-L18 WeakPolarHBondContact O-CB 3.29Å; A15-L18 PolarHBondContact O-N 3.24Å; A15-S19 PolarHBondContact O-N 3.28Å; A15-S19 VanDerWaalsContact O-N 3.16Å |
| 16 | L | 61.4 | Low | 63.9 | Low | 154 Ų | 154 | 108.9 Ų | 108.9 | 81% | 0.806 | 64% | 0.64 | S | S | * | * | H | α-helix | trans | -63.6 | -25.2 | 172 | -124.9 | 91.2 | 0 | 0 | 0 | 113.7 | N14 L18 S19 | N14-L16 PolarHBondContact O-N 3.27Å; N14-L16 VanDerWaalsContact O-N 3.12Å; L16-L18 VanDerWaalsContact C-N 3.29Å; L16-S19 PolarHBondContact O-OG 3.41Å |
| 17 | A | 63.2 | Low | 63.4 | Low | 81 Ų | 81 | 108.5 Ų | 108.5 | 67% | 0.669 | 63% | 0.633 | S | S | * | * | H | α-helix | trans | -79.8 | -15.1 | 173.9 | 0 | 0 | 0 | 0 | 0 | 112.2 | N14 A15 | N14-A17 HydrophobicContact CB-CB 4.36Å; N14-A17 PolarHBondContact O-N 3.46Å; N14-A17 WeakPolarHBondContact O-CB 3.46Å; N14-A17 VanDerWaalsContact O-CB 3.29Å; N14-A17 WeakPolarHBondContact O-CA 3.48Å; A15-A17 PolarHBondContact O-N 3.35Å |
| 18 | L | 61.1 | Low | 62.8 | Low | 133 Ų | 133 | 111.6 Ų | 111.6 | 70% | 0.696 | 64% | 0.639 | S | S | * | * | H | α-helix | trans | -95.3 | -15.2 | 174.8 | -62.8 | 173.4 | 0 | 0 | 0 | 112.5 | A15 L16 G20 | A15-L18 WeakPolarHBondContact O-CB 3.29Å; A15-L18 PolarHBondContact O-N 3.24Å; L16-L18 VanDerWaalsContact C-N 3.29Å; L18-G20 PolarHBondContact O-N 3.4Å |
| 19 | S | 61.7 | Low | 62 | Low | 66 Ų | 66 | 113.5 Ų | 113.5 | 46% | 0.462 | 65% | 0.652 | S | S | . | * | | | trans | -72.8 | 76.1 | 166.8 | 63.6 | 0 | 0 | 0 | 0 | 109 | A15 L16 | A15-S19 PolarHBondContact O-N 3.28Å; A15-S19 VanDerWaalsContact O-N 3.16Å; L16-S19 PolarHBondContact O-OG 3.41Å |
| 20 | G | 62.2 | Low | 61.5 | Low | 32 Ų | 32 | 114.2 Ų | 114.2 | 33% | 0.33 | 65% | 0.654 | S | S | . | * | | | trans | -68.3 | 171.2 | 170.6 | 0 | 0 | 0 | 0 | 0 | 111.8 | L18 S22 V23 | L18-G20 PolarHBondContact O-N 3.4Å; G20-S22 PolarHBondContact O-N 3.18Å; G20-V23 PolarHBondContact O-N 2.78Å |
| 21 | P | 59.6 | Low | 61.3 | Low | 119 Ų | 119 | 112 Ų | 112 | 77% | 0.773 | 65% | 0.653 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -57 | -9.3 | -178.2 | 20.5 | -31.5 | 0 | 0 | 0 | 114.9 | V23 D24 | P21-V23 VanDerWaalsContact C-N 3.29Å; P21-V23 PolarHBondContact O-N 2.84Å; P21-D24 PolarHBondContact O-N 2.87Å |
| 22 | S | 56.9 | Low | 60.6 | Low | 89 Ų | 89 | 112.5 Ų | 112.5 | 62% | 0.622 | 66% | 0.655 | S | S | * | * | H | α-helix | trans | -69.8 | -18.3 | 176 | -44.3 | 0 | 0 | 0 | 0 | 114.6 | G20 | G20-S22 PolarHBondContact O-N 3.18Å |
| 23 | V | 54.5 | Low | 59.8 | Low | 70 Ų | 70 | 112.3 Ų | 112.3 | 42% | 0.424 | 65% | 0.652 | S | S | . | * | H | α-helix | trans | -73.5 | -30 | 175.8 | 172.3 | 0 | 0 | 0 | 0 | 111.4 | G20 P21 M26 H27 | G20-V23 PolarHBondContact O-N 2.78Å; P21-V23 VanDerWaalsContact C-N 3.29Å; P21-V23 PolarHBondContact O-N 2.84Å; V23-M26 PolarHBondContact O-N 3.16Å; V23-H27 WeakPolarHBondContact CG1-CE1 3.3Å; V23-H27 WeakPolarHBondContact CG1-ND1 3.3Å; V23-H27 PolarHBondContact O-N 3.35Å; V23-H27 PolarHBondContact O-ND1 3.12Å |
| 24 | D | 56.8 | Low | 59.5 | Low | 106 Ų | 106 | 112.1 Ų | 112.1 | 57% | 0.567 | 66% | 0.655 | S | S | * | * | H | α-helix | trans | -67.1 | -39.7 | 177.2 | -165.6 | 39.4 | 0 | 0 | 0 | 111.3 | P21 M26 H27 Q28 | P21-D24 PolarHBondContact O-N 2.87Å; D24-M26 PolarHBondContact O-N 3.03Å; D24-M26 VanDerWaalsContact C-N 3.33Å; D24-H27 PolarHBondContact O-N 2.83Å; D24-Q28 PolarHBondContact O-N 3.26Å |
| 25 | L | 56.2 | Low | 58.9 | Low | 138 Ų | 138 | 113.4 Ų | 113.4 | 72% | 0.723 | 66% | 0.661 | S | S | * | * | H | α-helix | trans | -64.1 | -33.4 | 177.7 | -118.3 | 88.2 | 0 | 0 | 0 | 113.8 | | |
| 26 | M | 57 | Low | 58.6 | Low | 155 Ų | 155 | 115.5 Ų | 115.5 | 76% | 0.764 | 67% | 0.666 | S | S | * | * | H | α-helix | trans | -82.1 | -22.6 | -179.8 | -62.9 | -71.2 | -84.3 | 0 | 0 | 112.3 | V23 D24 | V23-M26 PolarHBondContact O-N 3.16Å; D24-M26 PolarHBondContact O-N 3.03Å; D24-M26 VanDerWaalsContact C-N 3.33Å |
| 27 | H | 58.1 | Low | 58.6 | Low | 136 Ų | 136 | 116.7 Ų | 116.7 | 63% | 0.63 | 67% | 0.667 | S | S | * | * | H | α-helix | trans | -83.3 | -31.4 | 173.2 | -73.1 | 111.6 | 0 | 0 | 0 | 112.8 | V23 D24 A29 | V23-H27 WeakPolarHBondContact CG1-CE1 3.3Å; V23-H27 WeakPolarHBondContact CG1-ND1 3.3Å; V23-H27 PolarHBondContact O-N 3.35Å; V23-H27 PolarHBondContact O-ND1 3.12Å; D24-H27 PolarHBondContact O-N 2.83Å; H27-A29 PolarHBondContact O-N 3.2Å |
| 28 | Q | 55 | Low | 58.4 | Low | 159 Ų | 159 | 119.7 Ų | 119.7 | 74% | 0.743 | 67% | 0.667 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -74 | -5.6 | 179.2 | -142.5 | -171.8 | -75.4 | 0 | 0 | 113.7 | D24 | D24-Q28 PolarHBondContact O-N 3.26Š|
| 29 | A | 56.2 | Low | 58.4 | Low | 73 Ų | 73 | 118.7 Ų | 118.7 | 60% | 0.603 | 67% | 0.669 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -95.6 | 11.3 | -179.3 | 0 | 0 | 0 | 0 | 0 | 114.3 | H27 P31 | H27-A29 PolarHBondContact O-N 3.2Å; A29-P31 WeakPolarHBondContact O-CD 3.18Å |
| 30 | V | 59.1 | Low | 58.4 | Low | 112 Ų | 112 | 124.1 Ų | 124.1 | 68% | 0.679 | 69% | 0.687 | S | S | * | * | | | trans | -96.3 | 100.3 | 170.1 | -167.4 | 0 | 0 | 0 | 0 | 108.6 | Y32 | V30-Y32 PolarHBondContact O-N 3.28Š|
| 31 | P | 64.3 | Low | 58.1 | Low | 109 Ų | 109 | 129.8 Ų | 129.8 | 71% | 0.708 | 75% | 0.745 | S | S | * | * | | | trans | -61.1 | 128.6 | 169.4 | 24.2 | -30.3 | 0 | 0 | 0 | 108.5 | A29 | A29-P31 WeakPolarHBondContact O-CD 3.18Š|
| 32 | Y | 58.8 | Low | 58 | Low | 210 Ų | 210 | 130.4 Ų | 130.4 | 82% | 0.824 | 74% | 0.744 | S | S | * | * | | | trans | -52.7 | 129.4 | 163.6 | -95.1 | -95.1 | 0 | 0 | 0 | 107.6 | V30 S34 | V30-Y32 PolarHBondContact O-N 3.28Å; Y32-S34 VanDerWaalsContact C-N 3.35Å; Y32-S34 PolarHBondContact O-N 3.13Å |
| 33 | P | 56 | Low | 58.1 | Low | 105 Ų | 105 | 132.5 Ų | 132.5 | 68% | 0.682 | 75% | 0.75 | S | S | * | * | | | trans | -60.7 | 109.5 | 163.2 | 26 | -29.3 | 0 | 0 | 0 | 105.4 | L35 | P33-L35 PolarHBondContact O-N 2.85Š|
| 34 | S | 59.7 | Low | 58.3 | Low | 110 Ų | 110 | 136 Ų | 136 | 77% | 0.769 | 77% | 0.769 | S | S | * | * | | | trans | -64.5 | 84.8 | 163.3 | -67.9 | 0 | 0 | 0 | 0 | 105.6 | Y32 V36 | Y32-S34 VanDerWaalsContact C-N 3.35Å; Y32-S34 PolarHBondContact O-N 3.13Å; S34-V36 PolarHBondContact O-N 2.9Å |
| 35 | L | 56.5 | Low | 58.4 | Low | 146 Ų | 146 | 137.8 Ų | 137.8 | 76% | 0.764 | 78% | 0.78 | S | S | * | * | | | trans | -62.9 | 94.2 | 155.8 | -75.6 | 176.6 | 0 | 0 | 0 | 104.2 | P33 Q37 | P33-L35 PolarHBondContact O-N 2.85Å; L35-Q37 PolarHBondContact O-N 3.09Å |
| 36 | V | 56.8 | Low | 58.5 | Low | 122 Ų | 122 | 137.8 Ų | 137.8 | 74% | 0.739 | 78% | 0.784 | S | S | * | * | | | trans | -55.4 | 96.3 | 164.5 | -176.7 | 0 | 0 | 0 | 0 | 104.9 | S34 E38 | S34-V36 PolarHBondContact O-N 2.9Å; V36-E38 VanDerWaalsContact C-N 3.29Å; V36-E38 PolarHBondContact O-N 3.21Å |
| 37 | Q | 60.5 | Low | 58.6 | Low | 180 Ų | 180 | 136.6 Ų | 136.6 | 84% | 0.841 | 79% | 0.785 | S | S | * | * | | | trans | -76 | 93.2 | 163.5 | -72.3 | 176.5 | 91.3 | 0 | 0 | 104.9 | L35 P39 | L35-Q37 PolarHBondContact O-N 3.09Å; Q37-P39 WeakPolarHBondContact O-CD 3.44Å |
| 38 | E | 58.6 | Low | 58.6 | Low | 143 Ų | 143 | 136.6 Ų | 136.6 | 67% | 0.668 | 80% | 0.797 | S | S | * | * | | | trans | -96 | 110.7 | 156.6 | -168.2 | 171.3 | 119.7 | 0 | 0 | 106.7 | V36 E40 | V36-E38 VanDerWaalsContact C-N 3.29Å; V36-E38 PolarHBondContact O-N 3.21Å; E38-E40 PolarHBondContact O-N 3.19Å |
| 39 | P | 62.9 | Low | 58.9 | Low | 113 Ų | 113 | 134.9 Ų | 134.9 | 73% | 0.734 | 80% | 0.801 | S | S | * | * | | | trans | -72.3 | 110 | 162.6 | 28.3 | -26.7 | 0 | 0 | 0 | 107.1 | Q37 G41 | Q37-P39 WeakPolarHBondContact O-CD 3.44Å; P39-G41 PolarHBondContact O-N 2.92Å |
| 40 | E | 60.7 | Low | 59.1 | Low | 180 Ų | 180 | 140.1 Ų | 140.1 | 84% | 0.841 | 82% | 0.817 | S | S | * | * | | | trans | -61.1 | 110.8 | 168.1 | -60.9 | -130.9 | 136.8 | 0 | 0 | 108.1 | E38 | E38-E40 PolarHBondContact O-N 3.19Š|
| 41 | G | 55.9 | Low | 59.1 | Low | 151 Ų | 151 | 142.6 Ų | 142.6 | 100% | 1.557 | 83% | 0.83 | S | S | * | * | | | trans | -96.2 | 0 | 167.7 | 0 | 0 | 0 | 0 | 0 | 110.7 | P39 | P39-G41 PolarHBondContact O-N 2.92Š|