| 1 | M | 48 | Very low | 60.4 | Low | 224 Ų | 224 | 121.5 Ų | 121.5 | 100% | 1.103 | 62% | 0.617 | S | S | * | * | | | | 0 | 108.5 | 0 | -154.5 | 175.9 | -75.2 | 0 | 0 | 106.3 | | |
| 2 | Q | 49.9 | Very low | 61.1 | Low | 161 Ų | 161 | 120.5 Ų | 120.5 | 75% | 0.752 | 61% | 0.609 | S | S | * | * | | | trans | -90.6 | 105.7 | -170.2 | -167.1 | 170.3 | 1.7 | 0 | 0 | 108.5 | G4 | Q2-G4 PolarHBondContact O-N 2.68Š|
| 3 | I | 60.3 | Low | 61.6 | Low | 128 Ų | 128 | 120.2 Ų | 120.2 | 66% | 0.656 | 61% | 0.609 | S | S | * | * | G | 310 helix | trans | -67.2 | -19.4 | -171.4 | -57.3 | 167.8 | 0 | 0 | 0 | 111.9 | Q5 F6 | I3-Q5 VanDerWaalsContact C-N 3.34Å; I3-Q5 PolarHBondContact O-N 3.3Å; I3-F6 PolarHBondContact O-N 3.02Å |
| 4 | G | 59.5 | Low | 61.9 | Low | 52 Ų | 52 | 119.9 Ų | 119.9 | 54% | 0.536 | 60% | 0.604 | S | S | . | * | G | 310 helix | trans | -71.7 | -12.8 | -176.4 | 0 | 0 | 0 | 0 | 0 | 117 | Q2 | Q2-G4 PolarHBondContact O-N 2.68Š|
| 5 | Q | 56.2 | Low | 62.1 | Low | 139 Ų | 139 | 120 Ų | 120 | 65% | 0.65 | 60% | 0.602 | S | S | * | * | G | 310 helix | trans | -80 | -33.4 | 172.1 | -91.6 | -177.7 | -40.6 | 0 | 0 | 112.1 | I3 D7 N8 E9 | I3-Q5 VanDerWaalsContact C-N 3.34Å; I3-Q5 PolarHBondContact O-N 3.3Å; Q5-D7 VanDerWaalsContact C-N 3.34Å; Q5-D7 PolarHBondContact O-N 3.13Å; Q5-N8 PolarHBondContact O-N 3.36Å; Q5-E9 PolarHBondContact O-N 3.19Å |
| 6 | F | 59.4 | Low | 62.2 | Low | 127 Ų | 127 | 121.8 Ų | 121.8 | 56% | 0.557 | 61% | 0.605 | S | S | * | * | H | α-helix | trans | -65.7 | -38.1 | 178.7 | -80.1 | -82 | 0 | 0 | 0 | 111.8 | I3 N8 E9 V10 | I3-F6 PolarHBondContact O-N 3.02Å; F6-N8 PolarHBondContact O-N 3.05Å; F6-E9 PolarHBondContact O-N 2.73Å; F6-V10 VanDerWaalsContact O-CG2 3.3Å; F6-V10 WeakPolarHBondContact O-CG2 3.34Å; F6-V10 PolarHBondContact O-N 3.26Å |
| 7 | D | 61.1 | Low | 62.2 | Low | 96 Ų | 96 | 118 Ų | 118 | 51% | 0.513 | 59% | 0.593 | S | S | . | * | H | α-helix | trans | -64.1 | -27.4 | 179.4 | -65.3 | -34.2 | 0 | 0 | 0 | 112.8 | Q5 K11 | Q5-D7 VanDerWaalsContact C-N 3.34Å; Q5-D7 PolarHBondContact O-N 3.13Å; D7-K11 VanDerWaalsContact O-CG 3.27Å; D7-K11 WeakPolarHBondContact O-CG 3.5Å; D7-K11 PolarHBondContact O-N 3.34Å |
| 8 | N | 65.4 | Low | 62.2 | Low | 88 Ų | 88 | 119.7 Ų | 119.7 | 47% | 0.471 | 60% | 0.598 | S | S | . | * | H | α-helix | trans | -77.9 | -44.2 | 177.2 | -166.3 | 67 | 0 | 0 | 0 | 111.4 | Q5 F6 V10 K11 E12 | Q5-N8 PolarHBondContact O-N 3.36Å; F6-N8 PolarHBondContact O-N 3.05Å; N8-V10 VanDerWaalsContact C-N 3.33Å; N8-V10 PolarHBondContact O-N 3.35Å; N8-K11 PolarHBondContact O-N 2.93Å; N8-E12 PolarHBondContact O-N 3.5Å; N8-E12 PolarHBondContact ND2-OE1 2.95Å; N8-E12 WeakPolarHBondContact O-CG 3.48Å |
| 9 | E | 63.8 | Low | 62.4 | Low | 108 Ų | 108 | 120.2 Ų | 120.2 | 51% | 0.505 | 60% | 0.603 | S | S | . | * | H | α-helix | trans | -62.9 | -39.7 | 176.9 | -67.4 | 177.1 | -177.4 | 0 | 0 | 111.7 | Q5 F6 E12 L13 | Q5-E9 PolarHBondContact O-N 3.19Å; F6-E9 PolarHBondContact O-N 2.73Å; E9-E12 PolarHBondContact O-N 3.42Å; E9-L13 WeakPolarHBondContact O-CB 3.27Å; E9-L13 WeakPolarHBondContact O-CD1 3.37Å; E9-L13 VanDerWaalsContact O-CG 3.25Å; E9-L13 WeakPolarHBondContact O-CG 3.45Å; E9-L13 PolarHBondContact O-N 3.45Å |
| 10 | V | 70.6 | Confident | 62.4 | Low | 71 Ų | 71 | 120.2 Ų | 120.2 | 43% | 0.43 | 60% | 0.599 | S | S | . | * | H | α-helix | trans | -64 | -41.7 | 175.9 | 173 | 0 | 0 | 0 | 0 | 111.2 | F6 N8 L13 E14 | F6-V10 VanDerWaalsContact O-CG2 3.3Å; F6-V10 WeakPolarHBondContact O-CG2 3.34Å; F6-V10 PolarHBondContact O-N 3.26Å; N8-V10 VanDerWaalsContact C-N 3.33Å; N8-V10 PolarHBondContact O-N 3.35Å; V10-L13 PolarHBondContact O-N 3.02Å; V10-E14 WeakPolarHBondContact O-CB 3.42Å; V10-E14 PolarHBondContact O-N 2.83Å; V10-E14 WeakPolarHBondContact O-CG 3.43Å; V10-E14 HydrophobicContact CG1-CG 4.38Å |
| 11 | K | 70.5 | Confident | 62.5 | Low | 142 Ų | 142 | 118.9 Ų | 118.9 | 62% | 0.617 | 60% | 0.599 | S | S | * | * | H | α-helix | trans | -64 | -41.1 | 176.7 | -77.1 | 174.1 | -176.2 | 178 | 0 | 112.7 | D7 N8 L13 E14 Q15 | D7-K11 VanDerWaalsContact O-CG 3.27Å; D7-K11 WeakPolarHBondContact O-CG 3.5Å; D7-K11 PolarHBondContact O-N 3.34Å; N8-K11 PolarHBondContact O-N 2.93Å; K11-L13 VanDerWaalsContact C-N 3.32Å; K11-E14 PolarHBondContact O-N 3.24Å; K11-Q15 WeakPolarHBondContact O-CB 3.47Å; K11-Q15 PolarHBondContact O-N 3.34Å |
| 12 | E | 68.5 | Low | 63.3 | Low | 110 Ų | 110 | 117.5 Ų | 117.5 | 51% | 0.514 | 58% | 0.582 | S | S | . | * | H | α-helix | trans | -65.1 | -38.8 | 176.6 | -71.1 | 175.6 | -168.6 | 0 | 0 | 111.2 | N8 E9 Q15 F16 | N8-E12 PolarHBondContact O-N 3.5Å; N8-E12 PolarHBondContact ND2-OE1 2.95Å; N8-E12 WeakPolarHBondContact O-CG 3.48Å; E9-E12 PolarHBondContact O-N 3.42Å; E12-Q15 PolarHBondContact O-N 3.3Å; E12-F16 WeakPolarHBondContact O-CB 3.25Å; E12-F16 PolarHBondContact O-N 3.38Å |
| 13 | L | 67.4 | Low | 63.9 | Low | 117 Ų | 117 | 112.8 Ų | 112.8 | 61% | 0.613 | 57% | 0.567 | S | S | * | * | H | α-helix | trans | -68.9 | -41.4 | 175.4 | -73.7 | 166 | 0 | 0 | 0 | 112.6 | E9 V10 K11 Q15 F16 S17 | E9-L13 WeakPolarHBondContact O-CB 3.27Å; E9-L13 WeakPolarHBondContact O-CD1 3.37Å; E9-L13 VanDerWaalsContact O-CG 3.25Å; E9-L13 WeakPolarHBondContact O-CG 3.45Å; E9-L13 PolarHBondContact O-N 3.45Å; V10-L13 PolarHBondContact O-N 3.02Å; K11-L13 VanDerWaalsContact C-N 3.32Å; L13-Q15 PolarHBondContact O-N 3.34Å; L13-Q15 VanDerWaalsContact C-N 3.32Å; L13-F16 PolarHBondContact O-N 3.03Å; L13-S17 PolarHBondContact O-N 3.31Å; L13-S17 WeakPolarHBondContact O-CB 3.42Å |
| 14 | E | 66.6 | Low | 64 | Low | 115 Ų | 115 | 112.4 Ų | 112.4 | 54% | 0.537 | 57% | 0.566 | S | S | . | * | H | α-helix | trans | -59.8 | -45.1 | 172.9 | -76 | -176.7 | 165.1 | 0 | 0 | 110.1 | V10 K11 S17 H18 | V10-E14 WeakPolarHBondContact O-CB 3.42Å; V10-E14 PolarHBondContact O-N 2.83Å; V10-E14 WeakPolarHBondContact O-CG 3.43Å; V10-E14 HydrophobicContact CG1-CG 4.38Å; K11-E14 PolarHBondContact O-N 3.24Å; E14-S17 PolarHBondContact O-N 3.34Å; E14-H18 PolarHBondContact O-N 3.26Å; E14-H18 PolarHBondContact O-ND1 3.29Å |
| 15 | Q | 64.9 | Low | 64 | Low | 122 Ų | 122 | 115 Ų | 115 | 57% | 0.57 | 58% | 0.576 | S | S | * | * | H | α-helix | trans | -62.4 | -44 | 176.5 | -172.2 | 170.3 | 30.6 | 0 | 0 | 112.4 | K11 E12 L13 S17 H18 D19 | K11-Q15 WeakPolarHBondContact O-CB 3.47Å; K11-Q15 PolarHBondContact O-N 3.34Å; E12-Q15 PolarHBondContact O-N 3.3Å; L13-Q15 PolarHBondContact O-N 3.34Å; L13-Q15 VanDerWaalsContact C-N 3.32Å; Q15-S17 VanDerWaalsContact C-N 3.3Å; Q15-S17 PolarHBondContact O-N 2.96Å; Q15-H18 PolarHBondContact O-N 2.82Å; Q15-H18 VanDerWaalsContact O-N 3.13Å; Q15-D19 PolarHBondContact O-N 3.5Å |
| 16 | F | 63.6 | Low | 64.1 | Low | 148 Ų | 148 | 114.8 Ų | 114.8 | 65% | 0.649 | 58% | 0.575 | S | S | * | * | H | α-helix | trans | -61.4 | -37 | 178.1 | -171.6 | -96.5 | 0 | 0 | 0 | 112.8 | E12 L13 H18 K20 | E12-F16 WeakPolarHBondContact O-CB 3.25Å; E12-F16 PolarHBondContact O-N 3.38Å; L13-F16 PolarHBondContact O-N 3.03Å; F16-H18 VanDerWaalsContact C-N 3.34Å; F16-K20 PolarHBondContact O-N 3.45Å |
| 17 | S | 62.3 | Low | 64.2 | Low | 58 Ų | 58 | 112.3 Ų | 112.3 | 41% | 0.406 | 58% | 0.578 | S | S | . | * | H | α-helix | trans | -67.5 | -30.9 | 176.1 | -169.6 | 0 | 0 | 0 | 0 | 113 | L13 E14 Q15 | L13-S17 PolarHBondContact O-N 3.31Å; L13-S17 WeakPolarHBondContact O-CB 3.42Å; E14-S17 PolarHBondContact O-N 3.34Å; Q15-S17 VanDerWaalsContact C-N 3.3Å; Q15-S17 PolarHBondContact O-N 2.96Å |
| 18 | H | 61.5 | Low | 64.1 | Low | 149 Ų | 149 | 112.8 Ų | 112.8 | 69% | 0.69 | 58% | 0.584 | S | S | * | * | H | α-helix | trans | -82.1 | -35.7 | 177.8 | -67 | 105.6 | 0 | 0 | 0 | 113.1 | E14 Q15 F16 | E14-H18 PolarHBondContact O-N 3.26Å; E14-H18 PolarHBondContact O-ND1 3.29Å; Q15-H18 PolarHBondContact O-N 2.82Å; Q15-H18 VanDerWaalsContact O-N 3.13Å; F16-H18 VanDerWaalsContact C-N 3.34Å |
| 19 | D | 65.7 | Low | 64.1 | Low | 128 Ų | 128 | 117 Ų | 117 | 68% | 0.684 | 60% | 0.601 | S | S | * | * | H | α-helix | trans | -74.2 | -28.8 | -178 | -76.2 | -28.8 | 0 | 0 | 0 | 112.7 | Q15 | Q15-D19 PolarHBondContact O-N 3.5Å |
| 20 | K | 62.5 | Low | 64.4 | Low | 121 Ų | 121 | 118.5 Ų | 118.5 | 53% | 0.526 | 61% | 0.613 | S | S | . | * | S | Bend | trans | -126.1 | 89.3 | 174.5 | -165.4 | 171.1 | -179 | 175.5 | 0 | 108.3 | F16 W22 E26 | F16-K20 PolarHBondContact O-N 3.45Å; K20-W22 PolarHBondContact O-N 2.88Å; K20-E26 IonicContact NZ-OE2 3.34Å; K20-E26 PolarHBondContact NZ-OE2 3.28Å |
| 21 | P | 65.3 | Low | 64.5 | Low | 93 Ų | 93 | 122.1 Ų | 122.1 | 60% | 0.604 | 63% | 0.629 | S | S | * | * | | | trans | -50.3 | 133.2 | 168 | 21.7 | -31.7 | 0 | 0 | 0 | 106.8 | S23 | P21-S23 VanDerWaalsContact C-N 3.28Å; P21-S23 PolarHBondContact O-N 3.1Å |
| 22 | W | 65.1 | Low | 64.7 | Low | 195 Ų | 195 | 120.7 Ų | 120.7 | 74% | 0.739 | 63% | 0.632 | S | S | * | * | | | trans | -54 | 104.3 | 173 | 57.7 | 86.3 | 0 | 0 | 0 | 105.9 | K20 D24 | K20-W22 PolarHBondContact O-N 2.88Å; W22-D24 PolarHBondContact O-N 3.43Å |
| 23 | S | 62.4 | Low | 65.1 | Low | 62 Ų | 62 | 122.5 Ų | 122.5 | 43% | 0.434 | 65% | 0.645 | S | S | . | * | | | trans | -75.3 | 106.2 | 175.3 | -165.9 | 0 | 0 | 0 | 0 | 103.1 | P21 S25 E26 A27 | P21-S23 VanDerWaalsContact C-N 3.28Å; P21-S23 PolarHBondContact O-N 3.1Å; S23-S25 PolarHBondContact O-N 2.97Å; S23-S25 WeakPolarHBondContact OG-CB 3.3Å; S23-E26 PolarHBondContact O-N 3.47Å; S23-A27 PolarHBondContact O-N 3.23Å |
| 24 | D | 61.5 | Low | 65.7 | Low | 120 Ų | 120 | 122.5 Ų | 122.5 | 64% | 0.642 | 65% | 0.65 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -49.5 | -21 | 170.4 | -74.1 | -22.9 | 0 | 0 | 0 | 111 | W22 E26 A27 | W22-D24 PolarHBondContact O-N 3.43Å; D24-E26 VanDerWaalsContact C-N 3.35Å; D24-E26 PolarHBondContact O-N 2.86Å; D24-A27 PolarHBondContact O-N 3.45Å |
| 25 | S | 59.6 | Low | 66.2 | Low | 106 Ų | 106 | 121.5 Ų | 121.5 | 74% | 0.741 | 66% | 0.661 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -65.7 | -23.4 | 173.8 | -160.4 | 0 | 0 | 0 | 0 | 115.5 | S23 | S23-S25 PolarHBondContact O-N 2.97Å; S23-S25 WeakPolarHBondContact OG-CB 3.3Å |
| 26 | E | 58.7 | Low | 66.7 | Low | 134 Ų | 134 | 121.1 Ų | 121.1 | 63% | 0.626 | 67% | 0.672 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -106.9 | -12.9 | 174.9 | -65.6 | -159.4 | 124.8 | 0 | 0 | 112.9 | K20 S23 D24 T28 | K20-E26 IonicContact NZ-OE2 3.34Å; K20-E26 PolarHBondContact NZ-OE2 3.28Å; S23-E26 PolarHBondContact O-N 3.47Å; D24-E26 VanDerWaalsContact C-N 3.35Å; D24-E26 PolarHBondContact O-N 2.86Å; E26-T28 PolarHBondContact O-N 3.29Å; E26-T28 VanDerWaalsContact O-N 3.1Å |
| 27 | A | 61 | Low | 67.2 | Low | 75 Ų | 75 | 120.1 Ų | 120.1 | 62% | 0.62 | 68% | 0.677 | S | S | * | * | | | trans | -75.1 | 4.3 | -175.9 | 0 | 0 | 0 | 0 | 0 | 114.6 | S23 D24 E29 | S23-A27 PolarHBondContact O-N 3.23Å; D24-A27 PolarHBondContact O-N 3.45Å; A27-E29 VanDerWaalsContact C-N 3.25Å; A27-E29 PolarHBondContact O-N 3.37Å |
| 28 | T | 59.3 | Low | 67.6 | Low | 106 Ų | 106 | 125.1 Ų | 125.1 | 65% | 0.65 | 70% | 0.7 | S | S | * | * | | | trans | -91.2 | 49.6 | 178.4 | -40.9 | 0 | 0 | 0 | 0 | 111.3 | E26 N30 | E26-T28 PolarHBondContact O-N 3.29Å; E26-T28 VanDerWaalsContact O-N 3.1Å; T28-N30 PolarHBondContact O-N 3.21Å |
| 29 | E | 65.4 | Low | 67.6 | Low | 178 Ų | 178 | 127.4 Ų | 127.4 | 83% | 0.832 | 72% | 0.723 | S | S | * | * | | | trans | -82.3 | 102.1 | 160.2 | -67.9 | -161.6 | 153.8 | 0 | 0 | 107.5 | A27 L31 | A27-E29 VanDerWaalsContact C-N 3.25Å; A27-E29 PolarHBondContact O-N 3.37Å; E29-L31 VanDerWaalsContact C-N 3.33Å; E29-L31 PolarHBondContact O-N 2.82Å |
| 30 | N | 69.2 | Low | 67.7 | Low | 139 Ų | 139 | 127.4 Ų | 127.4 | 74% | 0.743 | 73% | 0.725 | S | S | * | * | | | trans | -61.7 | 92.4 | 174.8 | -74.8 | -43.1 | 0 | 0 | 0 | 109.8 | T28 T32 | T28-N30 PolarHBondContact O-N 3.21Å; N30-T32 PolarHBondContact O-N 3Å |
| 31 | L | 73.3 | Confident | 68 | Low | 146 Ų | 146 | 127.7 Ų | 127.7 | 76% | 0.764 | 74% | 0.736 | S | S | * | * | | | trans | -68.7 | 98.6 | 171.6 | -178.1 | 68 | 0 | 0 | 0 | 109 | E29 L33 | E29-L31 VanDerWaalsContact C-N 3.33Å; E29-L31 PolarHBondContact O-N 2.82Å; L31-L33 HydrophobicContact CD2-CD1 4.14Å; L31-L33 HydrophobicContact CD2-CG 4.27Å; L31-L33 HydrophobicContact CG-CG 4.19Å; L31-L33 PolarHBondContact O-N 3.4Å |
| 32 | T | 75.1 | Confident | 68.1 | Low | 113 Ų | 113 | 129.6 Ų | 129.6 | 69% | 0.693 | 74% | 0.743 | S | S | * | * | | | trans | -90.7 | 100.8 | 173.7 | -58 | 0 | 0 | 0 | 0 | 109.4 | N30 T34 | N30-T32 PolarHBondContact O-N 3Å; T32-T34 PolarHBondContact O-N 3.46Å |
| 33 | L | 76.3 | Confident | 68.3 | Low | 148 Ų | 148 | 125.8 Ų | 125.8 | 78% | 0.775 | 74% | 0.743 | S | S | * | * | | | trans | -82.4 | 104.7 | 171.3 | -71.8 | 156.9 | 0 | 0 | 0 | 108.9 | L31 | L31-L33 HydrophobicContact CD2-CD1 4.14Å; L31-L33 HydrophobicContact CD2-CG 4.27Å; L31-L33 HydrophobicContact CG-CG 4.19Å; L31-L33 PolarHBondContact O-N 3.4Å |
| 34 | T | 79.6 | Confident | 68.7 | Low | 117 Ų | 117 | 129.8 Ų | 129.8 | 72% | 0.718 | 76% | 0.763 | S | S | * | * | | | trans | -93.4 | 102.7 | 172.8 | -40.6 | 0 | 0 | 0 | 0 | 108.5 | T32 | T32-T34 PolarHBondContact O-N 3.46Š|
| 35 | A | 77.7 | Confident | 69.1 | Low | 93 Ų | 93 | 130.4 Ų | 130.4 | 77% | 0.769 | 77% | 0.771 | S | S | * | * | | | trans | -89.1 | 101.9 | 172.1 | 0 | 0 | 0 | 0 | 0 | 109.2 | V37 | A35-V37 PolarHBondContact O-N 3.4Š|
| 36 | S | 76.5 | Confident | 69.8 | Low | 114 Ų | 114 | 132.1 Ų | 132.1 | 80% | 0.797 | 77% | 0.773 | S | S | * | * | | | trans | -80.4 | 109.6 | 171.6 | -61.3 | 0 | 0 | 0 | 0 | 109.5 | | |
| 37 | V | 72.7 | Confident | 70.7 | Confident | 127 Ų | 127 | 132 Ų | 132 | 77% | 0.77 | 78% | 0.784 | S | S | * | * | | | trans | -90.1 | 118.5 | 167.5 | -179.6 | 0 | 0 | 0 | 0 | 107.9 | A35 | A35-V37 PolarHBondContact O-N 3.4Š|
| 38 | N | 71.7 | Confident | 71.5 | Confident | 164 Ų | 164 | 136.8 Ų | 136.8 | 88% | 0.877 | 80% | 0.798 | S | S | * | * | | | trans | -90.3 | 122.5 | 170.7 | -150.8 | 38.1 | 0 | 0 | 0 | 108 | | |
| 39 | V | 61 | Low | 72.6 | Confident | 196 Ų | 196 | 139.5 Ų | 139.5 | 100% | 1.188 | 81% | 0.811 | S | S | * | * | | | trans | -96.3 | 0 | 173.8 | -168.1 | 0 | 0 | 0 | 0 | 109.5 | | |