| 1 | D | 48.8 | Very low | 61.9 | Low | 165 Ų | 165 | 111.8 Ų | 111.8 | 88% | 0.882 | 61% | 0.613 | S | S | * | * | | | | 0 | 97 | 0 | -81.6 | -105.3 | 0 | 0 | 0 | 114 | R3 | D1-R3 VanDerWaalsContact O-N 3.14Å; D1-R3 IonicContact OD1-CZ 3.14Å; D1-R3 IonicContact OD1-NE 2.86Å; D1-R3 PolarHBondContact OD1-NE 3.44Å; D1-R3 IonicContact OD1-NH2 2.68Å; D1-R3 PolarHBondContact OD1-NH2 2.89Å; D1-R3 PolarHBondContact O-N 3.14Å |
| 2 | G | 56.2 | Low | 63 | Low | 65 Ų | 65 | 107.8 Ų | 107.8 | 67% | 0.67 | 60% | 0.597 | S | S | * | * | | | trans | -81.6 | 31 | 177.9 | 0 | 0 | 0 | 0 | 0 | 115.1 | G4 | G2-G4 VanDerWaalsContact C-N 3.27Å; G2-G4 PolarHBondContact O-N 2.68Å |
| 3 | R | 54.2 | Low | 64.1 | Low | 191 Ų | 191 | 105.2 Ų | 105.2 | 72% | 0.721 | 59% | 0.586 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -79.2 | -8.7 | -176 | -65.8 | -176.2 | -85.8 | 168.2 | -2.5 | 113.5 | D1 N7 | D1-R3 VanDerWaalsContact O-N 3.14Å; D1-R3 IonicContact OD1-CZ 3.14Å; D1-R3 IonicContact OD1-NE 2.86Å; D1-R3 PolarHBondContact OD1-NE 3.44Å; D1-R3 IonicContact OD1-NH2 2.68Å; D1-R3 PolarHBondContact OD1-NH2 2.89Å; D1-R3 PolarHBondContact O-N 3.14Å; R3-N7 PolarHBondContact O-ND2 2.86Å |
| 4 | G | 59 | Low | 65 | Low | 51 Ų | 51 | 101.4 Ų | 101.4 | 53% | 0.526 | 58% | 0.575 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -77.9 | -26.5 | -175.9 | 0 | 0 | 0 | 0 | 0 | 116.1 | G2 N7 | G2-G4 VanDerWaalsContact C-N 3.27Å; G2-G4 PolarHBondContact O-N 2.68Å; G4-N7 WeakPolarHBondContact CA-ND2 3.24Å; G4-N7 PolarHBondContact O-OD1 2.84Å; G4-N7 PolarHBondContact O-ND2 3.29Å |
| 5 | Q | 56.5 | Low | 65.8 | Low | 148 Ų | 148 | 100.6 Ų | 100.6 | 69% | 0.692 | 56% | 0.564 | S | S | * | * | H | α-helix | trans | -89.3 | -37.9 | -172.7 | -169.7 | 171.1 | 61 | 0 | 0 | 112.7 | N7 S8 D9 | Q5-N7 PolarHBondContact O-N 3.28Å; Q5-S8 PolarHBondContact O-N 2.69Å; Q5-S8 VanDerWaalsContact O-N 3.14Å; Q5-S8 PolarHBondContact O-OG 3.32Å; Q5-D9 PolarHBondContact O-N 3.14Å |
| 6 | K | 56.7 | Low | 66.2 | Low | 164 Ų | 164 | 101.1 Ų | 101.1 | 71% | 0.713 | 57% | 0.565 | S | S | * | * | H | α-helix | trans | -66 | -25.8 | -178.2 | -60.7 | -177.9 | 179.1 | -175.8 | 0 | 113.4 | A10 | K6-A10 PolarHBondContact O-N 3.21Å |
| 7 | N | 62.3 | Low | 66.4 | Low | 96 Ų | 96 | 103.3 Ų | 103.3 | 51% | 0.513 | 57% | 0.57 | S | S | . | * | H | α-helix | trans | -77.3 | -30.3 | 177.4 | 65.3 | 72.4 | 0 | 0 | 0 | 112.1 | R3 G4 Q5 K11 | R3-N7 PolarHBondContact O-ND2 2.86Å; G4-N7 WeakPolarHBondContact CA-ND2 3.24Å; G4-N7 PolarHBondContact O-OD1 2.84Å; G4-N7 PolarHBondContact O-ND2 3.29Å; Q5-N7 PolarHBondContact O-N 3.28Å; N7-K11 VanDerWaalsContact O-CB 3.29Å; N7-K11 PolarHBondContact O-N 3.37Å; N7-K11 WeakPolarHBondContact O-CB 3.29Å |
| 8 | S | 64 | Low | 66.5 | Low | 60 Ų | 60 | 107.7 Ų | 107.7 | 42% | 0.42 | 58% | 0.582 | S | S | . | * | H | α-helix | trans | -69.3 | -36 | 174.2 | 48.4 | 0 | 0 | 0 | 0 | 111.8 | Q5 C12 | Q5-S8 PolarHBondContact O-N 2.69Å; Q5-S8 VanDerWaalsContact O-N 3.14Å; Q5-S8 PolarHBondContact O-OG 3.32Å; S8-C12 WeakPolarHBondContact O-CB 3.48Å; S8-C12 PolarHBondContact O-N 3.01Å |
| 9 | D | 70.5 | Confident | 66.2 | Low | 96 Ų | 96 | 110.3 Ų | 110.3 | 51% | 0.513 | 59% | 0.59 | S | S | . | * | H | α-helix | trans | -65.9 | -47 | 175.3 | -61.7 | -59.9 | 0 | 0 | 0 | 111.5 | Q5 K11 C12 V13 | Q5-D9 PolarHBondContact O-N 3.14Å; D9-K11 VanDerWaalsContact C-N 3.31Å; D9-K11 PolarHBondContact O-N 2.89Å; D9-C12 PolarHBondContact O-N 3.03Å; D9-V13 WeakPolarHBondContact O-CG2 3.29Å; D9-V13 PolarHBondContact O-N 2.88Å; D9-V13 VanDerWaalsContact O-CG2 3.29Å; D9-V13 WeakPolarHBondContact O-CB 3.19Å |
| 10 | A | 73.8 | Confident | 65.8 | Low | 63 Ų | 63 | 106.1 Ų | 106.1 | 52% | 0.521 | 57% | 0.574 | S | S | . | * | H | α-helix | trans | -63.1 | -38.5 | 178.7 | 0 | 0 | 0 | 0 | 0 | 112.2 | K6 A14 | K6-A10 PolarHBondContact O-N 3.21Å; A10-A14 WeakPolarHBondContact O-CB 3.39Å; A10-A14 PolarHBondContact O-N 3.41Å |
| 11 | K | 79.2 | Confident | 65.1 | Low | 131 Ų | 131 | 112.5 Ų | 112.5 | 57% | 0.57 | 59% | 0.59 | S | S | * | * | H | α-helix | trans | -68.9 | -44.4 | 176.5 | -162.4 | -164.8 | 170.9 | -167.3 | 0 | 111.5 | N7 D9 V13 A14 E15 | N7-K11 VanDerWaalsContact O-CB 3.29Å; N7-K11 PolarHBondContact O-N 3.37Å; N7-K11 WeakPolarHBondContact O-CB 3.29Å; D9-K11 VanDerWaalsContact C-N 3.31Å; D9-K11 PolarHBondContact O-N 2.89Å; K11-V13 PolarHBondContact O-N 3.44Å; K11-A14 PolarHBondContact O-N 2.88Å; K11-E15 PolarHBondContact O-N 3.19Å; K11-E15 WeakPolarHBondContact O-CG 3.23Å; K11-E15 IonicContact NZ-OE2 3.99Å; K11-E15 WeakPolarHBondContact CE-OE2 3.28Å; K11-E15 WeakPolarHBondContact CG-OE2 3.38Å; K11-E15 VanDerWaalsContact CE-OE2 3.31Å |
| 12 | C | 75.3 | Confident | 65.4 | Low | 63 Ų | 63 | 109.3 Ų | 109.3 | 43% | 0.426 | 59% | 0.586 | S | S | . | * | H | α-helix | trans | -59.3 | -46 | 175.5 | -178.9 | 0 | 0 | 0 | 0 | 111.5 | S8 D9 A14 E15 L16 | S8-C12 WeakPolarHBondContact O-CB 3.48Å; S8-C12 PolarHBondContact O-N 3.01Å; D9-C12 PolarHBondContact O-N 3.03Å; C12-A14 VanDerWaalsContact C-N 3.34Å; C12-A14 PolarHBondContact O-N 3.47Å; C12-E15 PolarHBondContact O-N 2.83Å; C12-L16 WeakPolarHBondContact O-CB 3.35Å; C12-L16 VanDerWaalsContact O-CG 3.23Å; C12-L16 WeakPolarHBondContact O-CG 3.31Å; C12-L16 PolarHBondContact O-N 3.3Å |
| 13 | V | 77.1 | Confident | 65.7 | Low | 75 Ų | 75 | 112.9 Ų | 112.9 | 46% | 0.455 | 59% | 0.586 | S | S | . | * | H | α-helix | trans | -62.6 | -40.4 | 176.1 | 171.4 | 0 | 0 | 0 | 0 | 111.5 | D9 K11 L16 Q17 | D9-V13 WeakPolarHBondContact O-CG2 3.29Å; D9-V13 PolarHBondContact O-N 2.88Å; D9-V13 VanDerWaalsContact O-CG2 3.29Å; D9-V13 WeakPolarHBondContact O-CB 3.19Å; K11-V13 PolarHBondContact O-N 3.44Å; V13-L16 PolarHBondContact O-N 2.83Å; V13-Q17 HydrophobicContact CG1-CG 4.41Å; V13-Q17 PolarHBondContact O-N 3.46Å; V13-Q17 WeakPolarHBondContact O-CG 3.02Å; V13-Q17 VanDerWaalsContact O-CG 3.25Å; V13-Q17 WeakPolarHBondContact O-CB 3.38Å |
| 14 | A | 76.1 | Confident | 66.1 | Low | 52 Ų | 52 | 107 Ų | 107 | 43% | 0.43 | 59% | 0.585 | S | S | . | * | H | α-helix | trans | -67.1 | -39 | 177.1 | 0 | 0 | 0 | 0 | 0 | 112.6 | A10 K11 C12 Q17 K18 | A10-A14 WeakPolarHBondContact O-CB 3.39Å; A10-A14 PolarHBondContact O-N 3.41Å; K11-A14 PolarHBondContact O-N 2.88Å; C12-A14 VanDerWaalsContact C-N 3.34Å; C12-A14 PolarHBondContact O-N 3.47Å; A14-Q17 PolarHBondContact O-N 2.93Å; A14-K18 VanDerWaalsContact O-CB 3.28Å; A14-K18 WeakPolarHBondContact O-CB 3.37Å; A14-K18 PolarHBondContact O-N 3.41Å |
| 15 | E | 76.8 | Confident | 66.3 | Low | 89 Ų | 89 | 113.2 Ų | 113.2 | 42% | 0.416 | 60% | 0.597 | S | S | . | * | H | α-helix | trans | -65.4 | -45.8 | 174.1 | -71.7 | 177 | 96.2 | 0 | 0 | 110.6 | K11 C12 Q17 K18 E19 | K11-E15 PolarHBondContact O-N 3.19Å; K11-E15 WeakPolarHBondContact O-CG 3.23Å; K11-E15 IonicContact NZ-OE2 3.99Å; K11-E15 WeakPolarHBondContact CE-OE2 3.28Å; K11-E15 WeakPolarHBondContact CG-OE2 3.38Å; K11-E15 VanDerWaalsContact CE-OE2 3.31Å; C12-E15 PolarHBondContact O-N 2.83Å; E15-Q17 PolarHBondContact O-N 2.9Å; E15-Q17 VanDerWaalsContact C-N 3.33Å; E15-K18 PolarHBondContact O-N 2.73Å; E15-E19 WeakPolarHBondContact O-CB 3.38Å; E15-E19 WeakPolarHBondContact O-CG 3.25Å; E15-E19 PolarHBondContact O-N 2.83Å |
| 16 | L | 72.2 | Confident | 66.6 | Low | 109 Ų | 109 | 116 Ų | 116 | 57% | 0.571 | 60% | 0.601 | S | S | * | * | H | α-helix | trans | -63.6 | -32.5 | 173.9 | -70.4 | 173 | 0 | 0 | 0 | 113.3 | C12 V13 G20 | C12-L16 WeakPolarHBondContact O-CB 3.35Å; C12-L16 VanDerWaalsContact O-CG 3.23Å; C12-L16 WeakPolarHBondContact O-CG 3.31Å; C12-L16 PolarHBondContact O-N 3.3Å; V13-L16 PolarHBondContact O-N 2.83Å; L16-G20 WeakPolarHBondContact O-CA 3.39Å; L16-G20 PolarHBondContact O-N 3.19Å |
| 17 | Q | 69.8 | Low | 67 | Low | 138 Ų | 138 | 115.3 Ų | 115.3 | 65% | 0.645 | 60% | 0.6 | S | S | * | * | H | α-helix | trans | -73.3 | -38.1 | 173.5 | -78 | 176 | 5.2 | 0 | 0 | 112 | V13 A14 E15 G20 R21 | V13-Q17 HydrophobicContact CG1-CG 4.41Å; V13-Q17 PolarHBondContact O-N 3.46Å; V13-Q17 WeakPolarHBondContact O-CG 3.02Å; V13-Q17 VanDerWaalsContact O-CG 3.25Å; V13-Q17 WeakPolarHBondContact O-CB 3.38Å; A14-Q17 PolarHBondContact O-N 2.93Å; E15-Q17 PolarHBondContact O-N 2.9Å; E15-Q17 VanDerWaalsContact C-N 3.33Å; Q17-G20 CarbonylContact O-C 3.54Å; Q17-R21 PolarHBondContact O-N 2.91Å |
| 18 | K | 69.4 | Low | 67.1 | Low | 182 Ų | 182 | 115.1 Ų | 115.1 | 79% | 0.791 | 61% | 0.612 | S | S | * | * | H | α-helix | trans | -69 | -42.3 | 178.6 | -174.7 | -176.5 | 176.6 | -172.4 | 0 | 111.5 | A14 E15 | A14-K18 VanDerWaalsContact O-CB 3.28Å; A14-K18 WeakPolarHBondContact O-CB 3.37Å; A14-K18 PolarHBondContact O-N 3.41Å; E15-K18 PolarHBondContact O-N 2.73Å |
| 19 | E | 59.3 | Low | 67.2 | Low | 157 Ų | 157 | 118.8 Ų | 118.8 | 73% | 0.734 | 63% | 0.627 | S | S | * | * | H | α-helix | trans | -81.9 | -27.2 | 176.3 | -63.9 | 180 | 174 | 0 | 0 | 111.4 | E15 | E15-E19 WeakPolarHBondContact O-CB 3.38Å; E15-E19 WeakPolarHBondContact O-CG 3.25Å; E15-E19 PolarHBondContact O-N 2.83Å |
| 20 | G | 58.7 | Low | 66.9 | Low | 27 Ų | 27 | 118.9 Ų | 118.9 | 28% | 0.278 | 64% | 0.635 | S | S | . | * | | | trans | -97.2 | 29 | -178.5 | 0 | 0 | 0 | 0 | 0 | 115.5 | L16 Q17 A22 H23 | L16-G20 WeakPolarHBondContact O-CA 3.39Å; L16-G20 PolarHBondContact O-N 3.19Å; Q17-G20 CarbonylContact O-C 3.54Å; G20-A22 PolarHBondContact O-N 3.39Å; G20-H23 PolarHBondContact O-N 3.3Å |
| 21 | R | 51.1 | Low | 66.3 | Low | 241 Ų | 241 | 123.7 Ų | 123.7 | 91% | 0.909 | 65% | 0.652 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -55.4 | -8.9 | 162 | -176.9 | 166.3 | 172.1 | 158.2 | -1.8 | 112.6 | Q17 | Q17-R21 PolarHBondContact O-N 2.91Š|
| 22 | A | 56.1 | Low | 65.7 | Low | 97 Ų | 97 | 124.4 Ų | 124.4 | 80% | 0.802 | 67% | 0.668 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -87.7 | -9.5 | 171.9 | 0 | 0 | 0 | 0 | 0 | 115.5 | G20 | G20-A22 PolarHBondContact O-N 3.39Š|
| 23 | H | 62 | Low | 65.4 | Low | 141 Ų | 141 | 124.2 Ų | 124.2 | 65% | 0.653 | 68% | 0.677 | S | S | * | * | | | trans | -105.7 | 34.1 | -177.1 | -152 | -91.6 | 0 | 0 | 0 | 113.2 | G20 W26 | G20-H23 PolarHBondContact O-N 3.3Å; H23-W26 AromaticContact CD2-NE1 3.74Å; H23-W26 PolarHBondContact NE2-NE1 2.96Å; H23-W26 AromaticContact NE2-NE1 2.98Å; H23-W26 AromaticContact NE2-CD1 3.52Å; H23-W26 AromaticContact CE1-NE1 3.74Å; H23-W26 AromaticContact CE1-CD1 3.88Å |
| 24 | G | 62.8 | Low | 63.8 | Low | 68 Ų | 68 | 133.3 Ų | 133.3 | 70% | 0.701 | 71% | 0.714 | S | S | * | * | S | Bend | trans | -101.9 | 96 | 168.2 | 0 | 0 | 0 | 0 | 0 | 109.7 | | |
| 25 | K | 62.3 | Low | 63.2 | Low | 181 Ų | 181 | 137.4 Ų | 137.4 | 79% | 0.787 | 73% | 0.728 | S | S | * | * | | | trans | 84.6 | 86 | 170.8 | -149.8 | 168.4 | -172.5 | -77.9 | 0 | 115.1 | H27 | K25-H27 PolarHBondContact O-N 2.99Š|
| 26 | W | 63.9 | Low | 62.5 | Low | 207 Ų | 207 | 139.9 Ų | 139.9 | 78% | 0.784 | 74% | 0.744 | S | S | * | * | | | trans | -49.4 | 126.7 | 149.5 | -84.9 | 63.3 | 0 | 0 | 0 | 108.3 | H23 A28 | H23-W26 AromaticContact CD2-NE1 3.74Å; H23-W26 PolarHBondContact NE2-NE1 2.96Å; H23-W26 AromaticContact NE2-NE1 2.98Å; H23-W26 AromaticContact NE2-CD1 3.52Å; H23-W26 AromaticContact CE1-NE1 3.74Å; H23-W26 AromaticContact CE1-CD1 3.88Å; W26-A28 PolarHBondContact O-N 2.98Å |
| 27 | H | 63.7 | Low | 62 | Low | 148 Ų | 148 | 141.6 Ų | 141.6 | 69% | 0.685 | 75% | 0.754 | S | S | * | * | | | trans | -61.5 | 103.3 | 166.6 | -78.5 | -103 | 0 | 0 | 0 | 107 | K25 D29 | K25-H27 PolarHBondContact O-N 2.99Å; H27-D29 PolarHBondContact O-N 2.98Å |
| 28 | A | 64.6 | Low | 61.5 | Low | 93 Ų | 93 | 141.8 Ų | 141.8 | 77% | 0.769 | 76% | 0.76 | S | S | * | * | | | trans | -73.5 | 78.4 | 155.9 | 0 | 0 | 0 | 0 | 0 | 105.9 | W26 S30 | W26-A28 PolarHBondContact O-N 2.98Å; A28-S30 PolarHBondContact O-N 3.31Å |
| 29 | D | 67.4 | Low | 61 | Low | 136 Ų | 136 | 139.3 Ų | 139.3 | 73% | 0.727 | 76% | 0.758 | S | S | * | * | | | trans | -66.2 | 93.4 | 161.2 | -70.2 | -51.8 | 0 | 0 | 0 | 106.5 | H27 | H27-D29 PolarHBondContact O-N 2.98Š|
| 30 | S | 62.8 | Low | 61.2 | Low | 99 Ų | 99 | 138.1 Ų | 138.1 | 69% | 0.692 | 76% | 0.76 | S | S | * | * | | | trans | -155.7 | 51.4 | 167.7 | -67.1 | 0 | 0 | 0 | 0 | 110.1 | A28 | A28-S30 PolarHBondContact O-N 3.31Š|
| 31 | D | 62.6 | Low | 61.3 | Low | 164 Ų | 164 | 146.1 Ų | 146.1 | 88% | 0.877 | 79% | 0.794 | S | S | * | * | | | trans | -108.2 | 61.5 | 156.3 | -101.1 | -64.7 | 0 | 0 | 0 | 108.2 | G33 | D31-G33 VanDerWaalsContact C-N 3.27Š|
| 32 | T | 65.6 | Low | 62.1 | Low | 145 Ų | 145 | 138.8 Ų | 138.8 | 89% | 0.89 | 79% | 0.786 | S | S | * | * | | | trans | -97.7 | 59.3 | 156.3 | 47.5 | 0 | 0 | 0 | 0 | 108.2 | | |
| 33 | G | 68.3 | Low | 62.6 | Low | 60 Ų | 60 | 142.3 Ų | 142.3 | 62% | 0.619 | 78% | 0.784 | S | S | * | * | | | trans | -119.3 | 78.3 | 179.2 | 0 | 0 | 0 | 0 | 0 | 112.4 | D31 | D31-G33 VanDerWaalsContact C-N 3.27Š|
| 34 | H | 45.4 | Very low | 62.7 | Low | 265 Ų | 265 | 142.4 Ų | 142.4 | 100% | 1.227 | 80% | 0.796 | S | S | * | * | | | trans | 64.8 | 0 | 162.2 | -164.1 | 74.8 | 0 | 0 | 0 | 119.1 | | |