| 1 | P | 59 | Low | 66.6 | Low | 164 Ų | 164 | 104.3 Ų | 104.3 | 100% | 1.065 | 60% | 0.6 | S | S | * | * | | | | 0 | 109.5 | 0 | 22.5 | -0.6 | 0 | 0 | 0 | 111.5 | E5 | P1-E5 WeakPolarHBondContact CA-OE2 3.29Å; P1-E5 VanDerWaalsContact CA-OE2 3.29Å |
| 2 | S | 72.4 | Confident | 66.4 | Low | 54 Ų | 54 | 106.8 Ų | 106.8 | 38% | 0.378 | 60% | 0.599 | S | S | . | * | | | trans | -74.3 | 148.1 | 174.6 | 178.7 | 0 | 0 | 0 | 0 | 110 | K4 E5 | S2-K4 VanDerWaalsContact CB-NZ 3.33Å; S2-K4 PolarHBondContact O-N 3.46Å; S2-K4 PolarHBondContact OG-NZ 3.28Å; S2-K4 VanDerWaalsContact OG-NZ 3.07Å; S2-E5 WeakPolarHBondContact CB-OE2 3.49Å; S2-E5 PolarHBondContact N-OE2 2.73Å; S2-E5 WeakPolarHBondContact O-CA 3.44Å; S2-E5 WeakPolarHBondContact O-CB 3.48Å; S2-E5 PolarHBondContact O-N 2.99Å |
| 3 | A | 66 | Low | 66.3 | Low | 83 Ų | 83 | 106.4 Ų | 106.4 | 69% | 0.686 | 61% | 0.608 | S | S | * | * | H | α-helix | trans | -52.3 | -29.7 | -179.6 | 0 | 0 | 0 | 0 | 0 | 113.5 | E5 A6 I7 | A3-E5 VanDerWaalsContact C-N 3.28Å; A3-E5 PolarHBondContact O-N 3.39Å; A3-A6 PolarHBondContact O-N 3.07Å; A3-I7 PolarHBondContact O-N 3.39Å |
| 4 | K | 65.6 | Low | 66.4 | Low | 144 Ų | 144 | 104.9 Ų | 104.9 | 63% | 0.626 | 61% | 0.607 | S | S | * | * | H | α-helix | trans | -64.2 | -28.1 | 174 | 75.7 | -177.9 | -178.5 | -81.1 | 0 | 114.1 | S2 I7 | S2-K4 VanDerWaalsContact CB-NZ 3.33Å; S2-K4 PolarHBondContact O-N 3.46Å; S2-K4 PolarHBondContact OG-NZ 3.28Å; S2-K4 VanDerWaalsContact OG-NZ 3.07Å; K4-I7 WeakPolarHBondContact O-CG1 3.38Å |
| 5 | E | 66.1 | Low | 66.7 | Low | 108 Ų | 108 | 102.2 Ų | 102.2 | 51% | 0.505 | 59% | 0.589 | S | S | . | * | H | α-helix | trans | -80.9 | -28.1 | 178.8 | -60.7 | 176 | 103.2 | 0 | 0 | 110.9 | P1 S2 A3 I7 S8 | P1-E5 WeakPolarHBondContact CA-OE2 3.29Å; P1-E5 VanDerWaalsContact CA-OE2 3.29Å; S2-E5 WeakPolarHBondContact CB-OE2 3.49Å; S2-E5 PolarHBondContact N-OE2 2.73Å; S2-E5 WeakPolarHBondContact O-CA 3.44Å; S2-E5 WeakPolarHBondContact O-CB 3.48Å; S2-E5 PolarHBondContact O-N 2.99Å; A3-E5 VanDerWaalsContact C-N 3.28Å; A3-E5 PolarHBondContact O-N 3.39Å; E5-I7 VanDerWaalsContact C-N 3.34Å; E5-S8 WeakPolarHBondContact O-CB 3.35Å; E5-S8 PolarHBondContact O-N 2.78Å |
| 6 | A | 66.1 | Low | 66.7 | Low | 43 Ų | 43 | 102.9 Ų | 102.9 | 36% | 0.355 | 60% | 0.602 | S | S | . | * | H | α-helix | trans | -77.6 | -15.2 | 177.8 | 0 | 0 | 0 | 0 | 0 | 113.9 | A3 Y11 | A3-A6 PolarHBondContact O-N 3.07Å; A6-Y11 HydrophobicContact CB-CD1 4.3Å; A6-Y11 HydrophobicContact CB-CE1 4.04Å; A6-Y11 WeakPolarHBondContact O-CD1 3.04Å |
| 7 | I | 66.6 | Low | 66.6 | Low | 137 Ų | 137 | 102.9 Ų | 102.9 | 70% | 0.703 | 60% | 0.598 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -104.1 | 8.3 | 174.7 | 58.9 | 175.2 | 0 | 0 | 0 | 112.6 | A3 K4 E5 E9 | A3-I7 PolarHBondContact O-N 3.39Å; K4-I7 WeakPolarHBondContact O-CG1 3.38Å; E5-I7 VanDerWaalsContact C-N 3.34Å; I7-E9 PolarHBondContact O-N 3.31Å |
| 8 | S | 68.1 | Low | 66.4 | Low | 67 Ų | 67 | 102.6 Ų | 102.6 | 47% | 0.469 | 60% | 0.603 | S | S | . | * | S | Bend | trans | -57 | 132.8 | 171.4 | 177.1 | 0 | 0 | 0 | 0 | 109.4 | E5 G10 Y11 F12 | E5-S8 WeakPolarHBondContact O-CB 3.35Å; E5-S8 PolarHBondContact O-N 2.78Å; S8-G10 PolarHBondContact O-N 3.48Å; S8-Y11 PolarHBondContact O-N 3.45Å; S8-F12 PolarHBondContact O-N 2.93Å |
| 9 | E | 66.1 | Low | 66.1 | Low | 179 Ų | 179 | 105.2 Ų | 105.2 | 84% | 0.836 | 61% | 0.608 | S | S | * | * | H | α-helix | trans | -53.3 | -24.4 | -174.5 | -65.3 | -172 | 139.2 | 0 | 0 | 113.2 | I7 S13 | I7-E9 PolarHBondContact O-N 3.31Å; E9-S13 PolarHBondContact O-OG 2.97Å |
| 10 | G | 66 | Low | 65.6 | Low | 50 Ų | 50 | 108.9 Ų | 108.9 | 52% | 0.515 | 62% | 0.62 | S | S | . | * | H | α-helix | trans | -84.6 | -29.4 | 175.1 | 0 | 0 | 0 | 0 | 0 | 115.6 | S8 S14 | S8-G10 PolarHBondContact O-N 3.48Å; G10-S14 PolarHBondContact O-N 2.88Å |
| 11 | Y | 70.5 | Confident | 65.3 | Low | 118 Ų | 118 | 112.4 Ų | 112.4 | 46% | 0.463 | 62% | 0.623 | S | S | . | * | H | α-helix | trans | -70.1 | -49.5 | -179.5 | -178 | -101.3 | 0 | 0 | 0 | 110.1 | A6 S8 S13 S14 L15 | A6-Y11 HydrophobicContact CB-CD1 4.3Å; A6-Y11 HydrophobicContact CB-CE1 4.04Å; A6-Y11 WeakPolarHBondContact O-CD1 3.04Å; S8-Y11 PolarHBondContact O-N 3.45Å; Y11-S13 VanDerWaalsContact C-N 3.26Å; Y11-S13 PolarHBondContact O-N 2.75Å; Y11-S14 PolarHBondContact O-N 3.12Å; Y11-S14 PolarHBondContact O-OG 2.86Å; Y11-L15 PolarHBondContact O-N 3.3Å; Y11-L15 WeakPolarHBondContact O-CG 3.44Å; Y11-L15 HydrophobicContact CE1-CG 4.12Å; Y11-L15 HydrophobicContact CE1-CD1 3.59Å; Y11-L15 HydrophobicContact CE1-CD2 4.18Å; Y11-L15 HydrophobicContact CD1-CD1 3.81Å; Y11-L15 HydrophobicContact CD1-CG 4.22Å |
| 12 | F | 64.3 | Low | 65.4 | Low | 134 Ų | 134 | 112.6 Ų | 112.6 | 59% | 0.588 | 61% | 0.61 | S | S | * | * | H | α-helix | trans | -61.2 | -35.4 | 177.4 | -167.9 | -99.5 | 0 | 0 | 0 | 112.5 | S8 S14 L15 L17 | S8-F12 PolarHBondContact O-N 2.93Å; F12-S14 PolarHBondContact O-N 3.23Å; F12-L15 HydrophobicContact CD2-CD1 4.48Å; F12-L15 PolarHBondContact O-N 3.05Å; F12-L15 VanDerWaalsContact O-N 3.12Å; F12-L17 HydrophobicContact CE2-CD1 4.13Å; F12-L17 HydrophobicContact CZ-CD1 4.4Å |
| 13 | S | 65.1 | Low | 64.6 | Low | 102 Ų | 102 | 116.6 Ų | 116.6 | 71% | 0.713 | 62% | 0.623 | S | S | * | * | H | α-helix | trans | -64.5 | -25.8 | 176.4 | -63 | 0 | 0 | 0 | 0 | 113.5 | E9 Y11 | E9-S13 PolarHBondContact O-OG 2.97Å; Y11-S13 VanDerWaalsContact C-N 3.26Å; Y11-S13 PolarHBondContact O-N 2.75Å |
| 14 | S | 68.1 | Low | 64.2 | Low | 85 Ų | 85 | 118.2 Ų | 118.2 | 59% | 0.594 | 62% | 0.62 | S | S | * | * | H | α-helix | trans | -90.6 | -12.2 | 175.2 | 70.8 | 0 | 0 | 0 | 0 | 114 | G10 Y11 F12 S16 | G10-S14 PolarHBondContact O-N 2.88Å; Y11-S14 PolarHBondContact O-N 3.12Å; Y11-S14 PolarHBondContact O-OG 2.86Å; F12-S14 PolarHBondContact O-N 3.23Å; S14-S16 VanDerWaalsContact O-N 3.1Å; S14-S16 PolarHBondContact O-N 2.74Å |
| 15 | L | 70.3 | Confident | 63.7 | Low | 65 Ų | 65 | 119.4 Ų | 119.4 | 34% | 0.34 | 63% | 0.627 | S | S | . | * | | | trans | -81.7 | 90 | 176.7 | -65.8 | -179.9 | 0 | 0 | 0 | 109 | Y11 F12 L17 | Y11-L15 PolarHBondContact O-N 3.3Å; Y11-L15 WeakPolarHBondContact O-CG 3.44Å; Y11-L15 HydrophobicContact CE1-CG 4.12Å; Y11-L15 HydrophobicContact CE1-CD1 3.59Å; Y11-L15 HydrophobicContact CE1-CD2 4.18Å; Y11-L15 HydrophobicContact CD1-CD1 3.81Å; Y11-L15 HydrophobicContact CD1-CG 4.22Å; F12-L15 HydrophobicContact CD2-CD1 4.48Å; F12-L15 PolarHBondContact O-N 3.05Å; F12-L15 VanDerWaalsContact O-N 3.12Å; L15-L17 HydrophobicContact CB-CD2 4.27Å; L15-L17 HydrophobicContact CB-CG 4.35Å; L15-L17 PolarHBondContact O-N 3.37Å |
| 16 | S | 66.9 | Low | 63.3 | Low | 113 Ų | 113 | 120.3 Ų | 120.3 | 79% | 0.79 | 64% | 0.636 | S | S | * | * | | | trans | -64.1 | 92.3 | 155.4 | -65.8 | 0 | 0 | 0 | 0 | 107.5 | S14 S18 | S14-S16 VanDerWaalsContact O-N 3.1Å; S14-S16 PolarHBondContact O-N 2.74Å; S16-S18 PolarHBondContact O-N 2.91Å |
| 17 | L | 65.3 | Low | 62.8 | Low | 104 Ų | 104 | 121.1 Ų | 121.1 | 55% | 0.545 | 65% | 0.649 | S | S | . | * | | | trans | -72 | 85.3 | 172.6 | -64.5 | 175.8 | 0 | 0 | 0 | 107.6 | F12 L15 Q19 | F12-L17 HydrophobicContact CE2-CD1 4.13Å; F12-L17 HydrophobicContact CZ-CD1 4.4Å; L15-L17 HydrophobicContact CB-CD2 4.27Å; L15-L17 HydrophobicContact CB-CG 4.35Å; L15-L17 PolarHBondContact O-N 3.37Å; L17-Q19 PolarHBondContact O-N 2.91Å |
| 18 | S | 62.1 | Low | 62.4 | Low | 97 Ų | 97 | 124.4 Ų | 124.4 | 68% | 0.678 | 66% | 0.658 | S | S | * | * | | | trans | -63.3 | 86.3 | 159.9 | -63.7 | 0 | 0 | 0 | 0 | 106.7 | S16 E20 | S16-S18 PolarHBondContact O-N 2.91Å; S18-E20 PolarHBondContact O-N 2.87Å |
| 19 | Q | 61.1 | Low | 62 | Low | 151 Ų | 151 | 129.2 Ų | 129.2 | 71% | 0.706 | 67% | 0.673 | S | S | * | * | | | trans | -71.4 | 76.2 | 162.8 | -71.8 | 178 | 21.5 | 0 | 0 | 106.1 | L17 R21 | L17-Q19 PolarHBondContact O-N 2.91Å; Q19-R21 PolarHBondContact O-N 2.78Å |
| 20 | E | 56.4 | Low | 62 | Low | 179 Ų | 179 | 128.7 Ų | 128.7 | 84% | 0.836 | 67% | 0.671 | S | S | * | * | | | trans | -68.1 | 81.8 | 154.1 | -67.6 | 176.1 | 100.8 | 0 | 0 | 104.7 | S18 E22 | S18-E20 PolarHBondContact O-N 2.87Å; E20-E22 PolarHBondContact O-N 2.87Å |
| 21 | R | 60.2 | Low | 61.8 | Low | 183 Ų | 183 | 132.8 Ų | 132.8 | 69% | 0.691 | 69% | 0.688 | S | S | * | * | | | trans | -59.7 | 102.3 | 155.6 | -101.4 | -166.1 | -98.9 | 156.1 | -12.2 | 104 | Q19 E23 | Q19-R21 PolarHBondContact O-N 2.78Å; R21-E23 IonicContact NH1-OE2 2.97Å; R21-E23 PolarHBondContact NH1-OE2 2.9Å; R21-E23 PolarHBondContact O-N 2.69Å; R21-E23 IonicContact CZ-OE2 3.89Å |
| 22 | E | 59.9 | Low | 61.5 | Low | 168 Ų | 168 | 136.2 Ų | 136.2 | 79% | 0.785 | 70% | 0.7 | S | S | * | * | | | trans | -61.3 | 76.7 | 151.4 | -167.4 | 159.9 | 109.3 | 0 | 0 | 105.3 | E20 D24 | E20-E22 PolarHBondContact O-N 2.87Å; E22-D24 PolarHBondContact O-N 3.1Å |
| 23 | E | 55.6 | Low | 61.5 | Low | 139 Ų | 139 | 136.1 Ų | 136.1 | 65% | 0.65 | 72% | 0.716 | S | S | * | * | | | trans | -66.9 | 93.3 | 168.4 | -130.5 | 162.2 | 97.1 | 0 | 0 | 103.9 | R21 | R21-E23 IonicContact NH1-OE2 2.97Å; R21-E23 PolarHBondContact NH1-OE2 2.9Å; R21-E23 PolarHBondContact O-N 2.69Å; R21-E23 IonicContact CZ-OE2 3.89Å |
| 24 | D | 57.1 | Low | 61.5 | Low | 117 Ų | 117 | 134.8 Ų | 134.8 | 63% | 0.626 | 70% | 0.704 | S | S | * | * | | | trans | 60.4 | 112 | 144.1 | -150.1 | 59.5 | 0 | 0 | 0 | 114.5 | E22 D26 G27 | E22-D24 PolarHBondContact O-N 3.1Å; D24-D26 PolarHBondContact O-N 2.75Å; D24-G27 PolarHBondContact O-N 3.3Å |
| 25 | Q | 56.6 | Low | 61.3 | Low | 169 Ų | 169 | 138.7 Ų | 138.7 | 79% | 0.79 | 71% | 0.712 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -63 | 33.7 | 176.7 | -70.8 | -161 | 1.4 | 0 | 0 | 115.2 | | |
| 26 | D | 55.8 | Low | 60.9 | Low | 126 Ų | 126 | 140.7 Ų | 140.7 | 67% | 0.674 | 73% | 0.729 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -135.6 | 8.4 | 175.6 | -73.8 | -64.4 | 0 | 0 | 0 | 113.1 | D24 | D24-D26 PolarHBondContact O-N 2.75Š|
| 27 | G | 56.4 | Low | 59.6 | Low | 61 Ų | 61 | 141.6 Ų | 141.6 | 63% | 0.629 | 73% | 0.725 | S | S | * | * | | | trans | -95.8 | -8.2 | -174.3 | 0 | 0 | 0 | 0 | 0 | 117.5 | D24 Q29 | D24-G27 PolarHBondContact O-N 3.3Å; G27-Q29 PolarHBondContact O-N 3.12Å; G27-Q29 VanDerWaalsContact O-N 3.12Å |
| 28 | F | 58.9 | Low | 59.4 | Low | 206 Ų | 206 | 145.5 Ų | 145.5 | 90% | 0.904 | 76% | 0.756 | S | S | * | * | | | trans | -85.9 | 43.8 | 173.3 | -61.6 | -76.4 | 0 | 0 | 0 | 112.2 | Q30 | F28-Q30 VanDerWaalsContact C-N 3.32Å; F28-Q30 VanDerWaalsContact O-N 3.12Å; F28-Q30 PolarHBondContact O-N 3.25Å |
| 29 | Q | 59.7 | Low | 59.3 | Low | 168 Ų | 168 | 147.9 Ų | 147.9 | 79% | 0.785 | 76% | 0.76 | S | S | * | * | | | trans | -79.9 | 93 | 160.5 | -70.9 | -171.5 | 79.3 | 0 | 0 | 107.3 | G27 | G27-Q29 PolarHBondContact O-N 3.12Å; G27-Q29 VanDerWaalsContact O-N 3.12Å |
| 30 | Q | 66.7 | Low | 59.2 | Low | 168 Ų | 168 | 147.7 Ų | 147.7 | 79% | 0.785 | 76% | 0.763 | S | S | * | * | | | trans | -46.1 | 135.9 | 161.4 | -59.3 | -147.9 | -58.1 | 0 | 0 | 108.1 | F28 R32 | F28-Q30 VanDerWaalsContact C-N 3.32Å; F28-Q30 VanDerWaalsContact O-N 3.12Å; F28-Q30 PolarHBondContact O-N 3.25Å; Q30-R32 VanDerWaalsContact C-N 3.25Å; Q30-R32 PolarHBondContact O-N 2.71Å |
| 31 | P | 60.2 | Low | 59.4 | Low | 135 Ų | 135 | 146 Ų | 146 | 88% | 0.877 | 76% | 0.759 | S | S | * | * | S | Bend | trans | -62.8 | 97.6 | 171.3 | 22.9 | -28.5 | 0 | 0 | 0 | 108.6 | | |
| 32 | R | 64.4 | Low | 59.3 | Low | 191 Ų | 191 | 143.8 Ų | 143.8 | 72% | 0.721 | 76% | 0.763 | S | S | * | * | | | trans | 1.9 | 112.4 | 170.4 | -69.4 | 166.4 | 68.4 | 137 | -2.1 | 116.4 | Q30 T34 | Q30-R32 VanDerWaalsContact C-N 3.25Å; Q30-R32 PolarHBondContact O-N 2.71Å; R32-T34 HydrophobicContact CB-CG2 4.3Å; R32-T34 PolarHBondContact NE-OG1 3.12Å; R32-T34 PolarHBondContact O-N 2.9Å |
| 33 | S | 65.1 | Low | 59.3 | Low | 131 Ų | 131 | 142.3 Ų | 142.3 | 92% | 0.916 | 76% | 0.762 | S | S | * | * | | | trans | -64.9 | 78.6 | 138.5 | -65.7 | 0 | 0 | 0 | 0 | 108.7 | | |
| 34 | T | 64.3 | Low | 59.5 | Low | 74 Ų | 74 | 142.5 Ų | 142.5 | 45% | 0.454 | 77% | 0.769 | S | S | . | * | | | trans | -122.4 | 98.7 | 153.9 | 54.2 | 0 | 0 | 0 | 0 | 105.7 | R32 P36 | R32-T34 HydrophobicContact CB-CG2 4.3Å; R32-T34 PolarHBondContact NE-OG1 3.12Å; R32-T34 PolarHBondContact O-N 2.9Å; T34-P36 VanDerWaalsContact C-CD 3.5Å; T34-P36 WeakPolarHBondContact O-CD 2.97Å |
| 35 | H | 63.7 | Low | 59.7 | Low | 168 Ų | 168 | 144.4 Ų | 144.4 | 78% | 0.778 | 78% | 0.78 | S | S | * | * | | | trans | -65.5 | 117.3 | 152.1 | 177.8 | -78.2 | 0 | 0 | 0 | 107.3 | | |
| 36 | P | 61.9 | Low | 59.9 | Low | 107 Ų | 107 | 142.5 Ų | 142.5 | 70% | 0.695 | 78% | 0.779 | S | S | * | * | | | trans | -117.1 | 120.5 | 147.7 | 35.8 | -30 | 0 | 0 | 0 | 110.8 | T34 | T34-P36 VanDerWaalsContact C-CD 3.5Å; T34-P36 WeakPolarHBondContact O-CD 2.97Å |
| 37 | D | 39.8 | Very low | 60.3 | Low | 131 Ų | 131 | 143.8 Ų | 143.8 | 70% | 0.701 | 79% | 0.788 | S | S | * | * | | | trans | 10 | 152.1 | 145.4 | -112.5 | -106.4 | 0 | 0 | 0 | 120.7 | | |
| 38 | P | 62.3 | Low | 60.6 | Low | 186 Ų | 186 | 151.4 Ų | 151.4 | 100% | 1.208 | 80% | 0.802 | S | S | * | * | | | cis | -115.3 | 0 | 16.3 | 40.1 | -30.8 | 0 | 0 | 0 | 117.6 | | |