| 1 | M | 39.2 | Very low | 65.1 | Low | 247 Ų | 247 | 138.5 Ų | 138.5 | 100% | 1.217 | 73% | 0.726 | S | S | * | * | | | | 0 | 99.3 | 0 | -69.9 | 176.1 | -178 | 0 | 0 | 106.9 | | |
| 2 | T | 47.8 | Very low | 65.7 | Low | 136 Ų | 136 | 135.8 Ų | 135.8 | 83% | 0.834 | 72% | 0.723 | S | S | * | * | | | trans | -89.4 | 106 | 175.8 | 42.7 | 0 | 0 | 0 | 0 | 106.9 | E4 | T2-E4 PolarHBondContact O-N 3.14Š|
| 3 | A | 60.8 | Low | 66.5 | Low | 88 Ų | 88 | 130.2 Ų | 130.2 | 73% | 0.727 | 72% | 0.717 | S | S | * | * | | | trans | -64.1 | 118.1 | 169.5 | 0 | 0 | 0 | 0 | 0 | 107.2 | V5 | A3-V5 PolarHBondContact O-N 3.14Š|
| 4 | E | 59.2 | Low | 67.4 | Low | 194 Ų | 194 | 123.7 Ų | 123.7 | 91% | 0.907 | 70% | 0.695 | S | S | * | * | | | trans | -66.8 | 100.4 | 171.8 | -63.4 | -168.4 | 148.7 | 0 | 0 | 107.2 | T2 E6 | T2-E4 PolarHBondContact O-N 3.14Å; E4-E6 PolarHBondContact O-N 3.17Å; E4-E6 VanDerWaalsContact O-N 3.17Å |
| 5 | V | 65.9 | Low | 68.5 | Low | 85 Ų | 85 | 124.6 Ų | 124.6 | 52% | 0.515 | 69% | 0.691 | S | S | . | * | | | trans | -74.6 | 104.8 | 175.7 | 179.4 | 0 | 0 | 0 | 0 | 106.4 | A3 I7 | A3-V5 PolarHBondContact O-N 3.14Å; V5-I7 WeakPolarHBondContact O-CG1 3.26Å; V5-I7 PolarHBondContact O-N 2.94Å |
| 6 | E | 67.8 | Low | 69.3 | Low | 179 Ų | 179 | 122.1 Ų | 122.1 | 84% | 0.836 | 68% | 0.676 | S | S | * | * | | | trans | -56.3 | 112.3 | 168.8 | -173.6 | 176.4 | 176.2 | 0 | 0 | 108.2 | E4 N8 | E4-E6 PolarHBondContact O-N 3.17Å; E4-E6 VanDerWaalsContact O-N 3.17Å; E6-N8 PolarHBondContact O-N 3.43Å |
| 7 | I | 70.4 | Confident | 70.2 | Confident | 139 Ų | 139 | 116.9 Ų | 116.9 | 71% | 0.713 | 65% | 0.65 | S | S | * | * | | | trans | -76.9 | 95.6 | -172.1 | -55.4 | 176.4 | 0 | 0 | 0 | 108.3 | V5 P9 | V5-I7 WeakPolarHBondContact O-CG1 3.26Å; V5-I7 PolarHBondContact O-N 2.94Å; I7-P9 WeakPolarHBondContact O-CD 3.35Å |
| 8 | N | 71.3 | Confident | 71.2 | Confident | 69 Ų | 69 | 118.9 Ų | 118.9 | 37% | 0.369 | 65% | 0.651 | S | S | . | * | B | Isolated β-bridge | trans | -77 | 118.9 | 169.1 | -176 | -25.6 | 0 | 0 | 0 | 109.1 | E6 F10 R11 | E6-N8 PolarHBondContact O-N 3.43Å; N8-F10 PolarHBondContact O-N 2.81Å; N8-F10 VanDerWaalsContact O-N 3.11Å; N8-F10 WeakPolarHBondContact OD1-CB 3.1Å; N8-F10 PolarHBondContact OD1-N 2.86Å; N8-R11 HydrophobicContact CB-CB 4.32Å; N8-R11 CarbonylContact O-C 3.05Å; N8-R11 PolarHBondContact O-N 2.83Å |
| 9 | P | 80.7 | Confident | 72 | Confident | 109 Ų | 109 | 120 Ų | 120 | 71% | 0.708 | 65% | 0.651 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -63.6 | -19.9 | -178.2 | 25.5 | -34 | 0 | 0 | 0 | 113.5 | I7 | I7-P9 WeakPolarHBondContact O-CD 3.35Š|
| 10 | F | 76.8 | Confident | 72.7 | Confident | 185 Ų | 185 | 116.8 Ų | 116.8 | 81% | 0.811 | 64% | 0.635 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -87.8 | -13.6 | 175 | -58.1 | -74 | 0 | 0 | 0 | 113 | N8 | N8-F10 PolarHBondContact O-N 2.81Å; N8-F10 VanDerWaalsContact O-N 3.11Å; N8-F10 WeakPolarHBondContact OD1-CB 3.1Å; N8-F10 PolarHBondContact OD1-N 2.86Å |
| 11 | R | 75.8 | Confident | 73.3 | Confident | 93 Ų | 93 | 113.9 Ų | 113.9 | 35% | 0.351 | 62% | 0.619 | S | S | . | * | B | Isolated β-bridge | trans | -147.4 | 76.3 | -177.1 | -67 | -173.4 | 171.6 | -97.5 | -9.7 | 110.1 | N8 G13 G14 E15 L16 | N8-R11 HydrophobicContact CB-CB 4.32Å; N8-R11 CarbonylContact O-C 3.05Å; N8-R11 PolarHBondContact O-N 2.83Å; R11-G13 PolarHBondContact O-N 2.92Å; R11-G13 VanDerWaalsContact O-N 3.15Å; R11-G14 PolarHBondContact O-N 2.86Å; R11-E15 VanDerWaalsContact CD-O 3.27Å; R11-E15 WeakPolarHBondContact CD-O 3.4Å; R11-E15 PolarHBondContact NH1-O 2.96Å; R11-E15 VanDerWaalsContact NH1-O 3.09Å; R11-L16 PolarHBondContact NH1-O 2.78Å |
| 12 | P | 72.4 | Confident | 75.6 | Confident | 106 Ų | 106 | 104.7 Ų | 104.7 | 69% | 0.688 | 58% | 0.575 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -64 | -22.6 | -174.2 | 24.5 | -33.9 | 0 | 0 | 0 | 113.5 | G14 | P12-G14 VanDerWaalsContact C-N 3.3Š|
| 13 | G | 76.7 | Confident | 77.4 | Confident | 62 Ų | 62 | 102.6 Ų | 102.6 | 64% | 0.639 | 56% | 0.558 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -81.4 | -3.7 | 174.7 | 0 | 0 | 0 | 0 | 0 | 114.7 | R11 E15 | R11-G13 PolarHBondContact O-N 2.92Å; R11-G13 VanDerWaalsContact O-N 3.15Å; G13-E15 PolarHBondContact O-N 3.26Å; G13-E15 VanDerWaalsContact O-N 3.1Å |
| 14 | G | 79.2 | Confident | 78.6 | Confident | 40 Ų | 40 | 102 Ų | 102 | 41% | 0.412 | 54% | 0.542 | S | S | . | . | | | trans | 64.3 | 9.4 | -174.3 | 0 | 0 | 0 | 0 | 0 | 114.2 | R11 P12 | R11-G14 PolarHBondContact O-N 2.86Å; P12-G14 VanDerWaalsContact C-N 3.3Å |
| 15 | E | 83.1 | Confident | 79.8 | Confident | 137 Ų | 137 | 99.3 Ų | 99.3 | 64% | 0.64 | 53% | 0.527 | S | S | * | . | P | Polyproline II helix | trans | -70.5 | 137.6 | -177 | 63.1 | -179.4 | -164.5 | 0 | 0 | 111.5 | R11 G13 | R11-E15 VanDerWaalsContact CD-O 3.27Å; R11-E15 WeakPolarHBondContact CD-O 3.4Å; R11-E15 PolarHBondContact NH1-O 2.96Å; R11-E15 VanDerWaalsContact NH1-O 3.09Å; G13-E15 PolarHBondContact O-N 3.26Å; G13-E15 VanDerWaalsContact O-N 3.1Å |
| 16 | L | 81.8 | Confident | 80.6 | Confident | 84 Ų | 84 | 101.5 Ų | 101.5 | 44% | 0.44 | 54% | 0.536 | S | S | . | . | P | Polyproline II helix | trans | -68.1 | 161 | 174.1 | -60.4 | 175 | 0 | 0 | 0 | 109.8 | R11 V20 L24 | R11-L16 PolarHBondContact NH1-O 2.78Å; L16-V20 HydrophobicContact CB-CB 4.1Å; L16-V20 HydrophobicContact CB-CG1 3.97Å; L16-V20 HydrophobicContact CD1-CG1 3.78Å; L16-V20 HydrophobicContact CD2-CG1 4.26Å; L16-V20 HydrophobicContact CG-CG1 4.21Å; L16-L24 HydrophobicContact CD1-CD1 3.43Å; L16-L24 VanDerWaalsContact CD1-CD1 3.43Å |
| 17 | S | 84.1 | Confident | 80.9 | Confident | 35 Ų | 35 | 95.1 Ų | 95.1 | 25% | 0.245 | 51% | 0.511 | C | S | . | . | P | Polyproline II helix | trans | -66.7 | 152.8 | 170.5 | 64.6 | 0 | 0 | 0 | 0 | 109.4 | E19 V20 D21 | S17-E19 PolarHBondContact O-N 2.92Å; S17-E19 VanDerWaalsContact O-N 3.11Å; S17-V20 PolarHBondContact O-N 3.35Å; S17-V20 VanDerWaalsContact OG-CG2 3.29Å; S17-V20 WeakPolarHBondContact OG-CG2 3.22Å; S17-V20 PolarHBondContact OG-N 3.09Å; S17-D21 PolarHBondContact O-N 3.14Å |
| 18 | K | 87.8 | Confident | 81.1 | Confident | 153 Ų | 153 | 94.8 Ų | 94.8 | 67% | 0.665 | 52% | 0.516 | S | S | * | . | H | α-helix | trans | -49.9 | -40 | 175.7 | -179.4 | -176.9 | 179.3 | -62.9 | 0 | 112.2 | D21 D22 | K18-D21 PolarHBondContact O-N 3.38Å; K18-D22 IonicContact NZ-OD1 2.67Å; K18-D22 IonicContact NZ-OD2 3.99Å; K18-D22 PolarHBondContact NZ-OD2 2.68Å; K18-D22 WeakPolarHBondContact O-CB 3.37Å; K18-D22 PolarHBondContact O-N 2.86Å |
| 19 | E | 86.8 | Confident | 81 | Confident | 139 Ų | 139 | 96.9 Ų | 96.9 | 65% | 0.65 | 53% | 0.526 | S | S | * | . | H | α-helix | trans | -61.2 | -46.1 | 177.5 | -179.9 | 178.5 | -164.2 | 0 | 0 | 112.2 | S17 D22 I23 | S17-E19 PolarHBondContact O-N 2.92Å; S17-E19 VanDerWaalsContact O-N 3.11Å; E19-D22 PolarHBondContact O-N 3.5Å; E19-I23 HydrophobicContact CG-CD1 4.14Å; E19-I23 VanDerWaalsContact O-CG1 3.26Å; E19-I23 WeakPolarHBondContact O-CG1 3.46Å; E19-I23 PolarHBondContact O-N 3.25Å |
| 20 | V | 86.6 | Confident | 80.4 | Confident | 55 Ų | 55 | 94.8 Ų | 94.8 | 33% | 0.333 | 51% | 0.514 | S | S | . | . | H | α-helix | trans | -67.1 | -40.8 | 178.3 | 175.3 | 0 | 0 | 0 | 0 | 110.5 | L16 S17 D22 I23 L24 | L16-V20 HydrophobicContact CB-CB 4.1Å; L16-V20 HydrophobicContact CB-CG1 3.97Å; L16-V20 HydrophobicContact CD1-CG1 3.78Å; L16-V20 HydrophobicContact CD2-CG1 4.26Å; L16-V20 HydrophobicContact CG-CG1 4.21Å; S17-V20 PolarHBondContact O-N 3.35Å; S17-V20 VanDerWaalsContact OG-CG2 3.29Å; S17-V20 WeakPolarHBondContact OG-CG2 3.22Å; S17-V20 PolarHBondContact OG-N 3.09Å; V20-D22 VanDerWaalsContact C-N 3.32Å; V20-D22 PolarHBondContact O-N 3.3Å; V20-I23 PolarHBondContact O-N 3.4Å; V20-L24 HydrophobicContact CG1-CD1 4.22Å; V20-L24 HydrophobicContact CG1-CG 4.48Å; V20-L24 WeakPolarHBondContact O-CG 3.47Å; V20-L24 PolarHBondContact O-N 3.31Å |
| 21 | D | 85.6 | Confident | 80 | Confident | 57 Ų | 57 | 94 Ų | 94 | 31% | 0.305 | 51% | 0.505 | S | S | . | . | H | α-helix | trans | -60.7 | -42.3 | 173.9 | -80.5 | -32 | 0 | 0 | 0 | 112.1 | S17 K18 L24 K25 | S17-D21 PolarHBondContact O-N 3.14Å; K18-D21 PolarHBondContact O-N 3.38Å; D21-L24 PolarHBondContact O-N 2.85Å; D21-K25 WeakPolarHBondContact O-CB 3.29Å; D21-K25 VanDerWaalsContact O-CG 3.23Å; D21-K25 WeakPolarHBondContact O-CG 3.29Å; D21-K25 PolarHBondContact O-N 3.26Å |
| 22 | D | 86.8 | Confident | 79.7 | Confident | 54 Ų | 54 | 94 Ų | 94 | 29% | 0.289 | 51% | 0.513 | S | S | . | . | H | α-helix | trans | -65.1 | -41.6 | 177.4 | -71.4 | -18.7 | 0 | 0 | 0 | 110.6 | K18 E19 V20 K25 N26 | K18-D22 IonicContact NZ-OD1 2.67Å; K18-D22 IonicContact NZ-OD2 3.99Å; K18-D22 PolarHBondContact NZ-OD2 2.68Å; K18-D22 WeakPolarHBondContact O-CB 3.37Å; K18-D22 PolarHBondContact O-N 2.86Å; E19-D22 PolarHBondContact O-N 3.5Å; V20-D22 VanDerWaalsContact C-N 3.32Å; V20-D22 PolarHBondContact O-N 3.3Å; D22-K25 PolarHBondContact O-N 3.41Å; D22-N26 VanDerWaalsContact O-CB 3.22Å; D22-N26 WeakPolarHBondContact O-CB 3.23Å; D22-N26 PolarHBondContact O-N 3.48Å; D22-N26 PolarHBondContact O-ND2 3.22Å; D22-N26 VanDerWaalsContact O-ND2 3.09Å |
| 23 | I | 86.7 | Confident | 79.4 | Confident | 92 Ų | 92 | 91 Ų | 91 | 47% | 0.472 | 49% | 0.492 | S | S | . | . | H | α-helix | trans | -60 | -48.9 | 173 | -69 | 163.9 | 0 | 0 | 0 | 109.9 | E19 V20 K25 N26 S27 | E19-I23 HydrophobicContact CG-CD1 4.14Å; E19-I23 VanDerWaalsContact O-CG1 3.26Å; E19-I23 WeakPolarHBondContact O-CG1 3.46Å; E19-I23 PolarHBondContact O-N 3.25Å; V20-I23 PolarHBondContact O-N 3.4Å; I23-K25 VanDerWaalsContact C-N 3.34Å; I23-K25 PolarHBondContact O-N 2.89Å; I23-N26 PolarHBondContact O-N 3.4Å; I23-S27 WeakPolarHBondContact O-CA 3.37Å; I23-S27 WeakPolarHBondContact O-CB 3.19Å; I23-S27 PolarHBondContact O-N 2.96Å; I23-S27 PolarHBondContact O-OG 2.67Å |
| 24 | L | 84 | Confident | 79.1 | Confident | 74 Ų | 74 | 91.8 Ų | 91.8 | 39% | 0.387 | 48% | 0.481 | S | S | . | . | H | α-helix | trans | -64.3 | -37.4 | -179.6 | -71.8 | 174.2 | 0 | 0 | 0 | 112.4 | L16 V20 D21 R31 | L16-L24 HydrophobicContact CD1-CD1 3.43Å; L16-L24 VanDerWaalsContact CD1-CD1 3.43Å; V20-L24 HydrophobicContact CG1-CD1 4.22Å; V20-L24 HydrophobicContact CG1-CG 4.48Å; V20-L24 WeakPolarHBondContact O-CG 3.47Å; V20-L24 PolarHBondContact O-N 3.31Å; D21-L24 PolarHBondContact O-N 2.85Å; L24-R31 PolarHBondContact O-NH2 3.46Å |
| 25 | K | 84.4 | Confident | 78.6 | Confident | 138 Ų | 138 | 96.6 Ų | 96.6 | 60% | 0.6 | 50% | 0.496 | S | S | * | . | H | α-helix | trans | -68.8 | -40.5 | 176.8 | -74.9 | 169.5 | -173 | 169 | 0 | 112.2 | D21 D22 I23 | D21-K25 WeakPolarHBondContact O-CB 3.29Å; D21-K25 VanDerWaalsContact O-CG 3.23Å; D21-K25 WeakPolarHBondContact O-CG 3.29Å; D21-K25 PolarHBondContact O-N 3.26Å; D22-K25 PolarHBondContact O-N 3.41Å; I23-K25 VanDerWaalsContact C-N 3.34Å; I23-K25 PolarHBondContact O-N 2.89Å |
| 26 | N | 83 | Confident | 78.1 | Confident | 131 Ų | 131 | 94.1 Ų | 94.1 | 70% | 0.701 | 49% | 0.486 | S | S | * | . | H | α-helix | trans | -89.4 | -14.4 | -176.9 | -61.6 | -28.1 | 0 | 0 | 0 | 113.2 | D22 I23 T28 | D22-N26 VanDerWaalsContact O-CB 3.22Å; D22-N26 WeakPolarHBondContact O-CB 3.23Å; D22-N26 PolarHBondContact O-N 3.48Å; D22-N26 PolarHBondContact O-ND2 3.22Å; D22-N26 VanDerWaalsContact O-ND2 3.09Å; I23-N26 PolarHBondContact O-N 3.4Å; N26-T28 PolarHBondContact O-N 2.9Å |
| 27 | S | 75.5 | Confident | 77.5 | Confident | 45 Ų | 45 | 95.6 Ų | 95.6 | 32% | 0.315 | 49% | 0.494 | S | S | . | . | | | trans | -66.7 | 133 | 177 | -73.4 | 0 | 0 | 0 | 0 | 110.3 | I23 I29 | I23-S27 WeakPolarHBondContact O-CA 3.37Å; I23-S27 WeakPolarHBondContact O-CB 3.19Å; I23-S27 PolarHBondContact O-N 2.96Å; I23-S27 PolarHBondContact O-OG 2.67Å; S27-I29 PolarHBondContact O-N 3.4Å; S27-I29 VanDerWaalsContact O-N 3.15Å |
| 28 | T | 73.4 | Confident | 77.1 | Confident | 133 Ų | 133 | 97.2 Ų | 97.2 | 82% | 0.816 | 50% | 0.5 | S | S | * | . | | | trans | -78.1 | 14.8 | 171.8 | -32.3 | 0 | 0 | 0 | 0 | 112.3 | N26 S30 | N26-T28 PolarHBondContact O-N 2.9Å; T28-S30 PolarHBondContact O-N 3.11Å; T28-S30 VanDerWaalsContact O-N 3.11Å |
| 29 | I | 70.4 | Confident | 76.2 | Confident | 112 Ų | 112 | 94.8 Ų | 94.8 | 57% | 0.574 | 50% | 0.5 | S | S | * | . | | | trans | -62.6 | 119.3 | 177 | -165.6 | 165.1 | 0 | 0 | 0 | 108 | S27 R31 | S27-I29 PolarHBondContact O-N 3.4Å; S27-I29 VanDerWaalsContact O-N 3.15Å; I29-R31 PolarHBondContact O-N 3.41Å |
| 30 | S | 66.8 | Low | 75.6 | Confident | 65 Ų | 65 | 92.3 Ų | 92.3 | 46% | 0.455 | 50% | 0.503 | S | S | . | . | | | trans | -63.5 | 105.8 | 174.3 | 178.6 | 0 | 0 | 0 | 0 | 107.5 | T28 D32 T33 | T28-S30 PolarHBondContact O-N 3.11Å; T28-S30 VanDerWaalsContact O-N 3.11Å; S30-D32 PolarHBondContact O-N 3.34Å; S30-T33 WeakPolarHBondContact CB-OG1 3.44Å; S30-T33 PolarHBondContact O-N 2.59Å; S30-T33 PolarHBondContact OG-OG1 3.09Å |
| 31 | R | 70 | Confident | 74.7 | Confident | 169 Ų | 169 | 95.1 Ų | 95.1 | 64% | 0.638 | 52% | 0.516 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -59 | -18.9 | 179.7 | -67.8 | -171.7 | 171.5 | 82.8 | 6.3 | 112.4 | L24 I29 | L24-R31 PolarHBondContact O-NH2 3.46Å; I29-R31 PolarHBondContact O-N 3.41Å |
| 32 | D | 68.3 | Low | 73.7 | Confident | 94 Ų | 94 | 99.5 Ų | 99.5 | 50% | 0.503 | 53% | 0.528 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -98.6 | 4 | -175.6 | -68.7 | -19.4 | 0 | 0 | 0 | 113.4 | S30 N57 | S30-D32 PolarHBondContact O-N 3.34Å; D32-N57 VanDerWaalsContact C-OD1 3.26Å; D32-N57 WeakPolarHBondContact CA-OD1 3.3Å; D32-N57 WeakPolarHBondContact CB-OD1 3.43Å; D32-N57 PolarHBondContact O-N 2.73Å; D32-N57 PolarHBondContact O-OD1 3.28Å; D32-N57 PolarHBondContact OD1-OD1 3.39Å |
| 33 | T | 65.7 | Low | 72.3 | Confident | 41 Ų | 41 | 105.9 Ų | 105.9 | 25% | 0.252 | 55% | 0.548 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -103.1 | 105.4 | 179.2 | -63.6 | 0 | 0 | 0 | 0 | 110.1 | S30 I35 I54 | S30-T33 WeakPolarHBondContact CB-OG1 3.44Å; S30-T33 PolarHBondContact O-N 2.59Å; S30-T33 PolarHBondContact OG-OG1 3.09Å; T33-I35 HydrophobicContact CG2-CG1 4.09Å; T33-I54 HydrophobicContact CG2-CB 4.22Å; T33-I54 HydrophobicContact CG2-CD1 4.09Å; T33-I54 HydrophobicContact CG2-CG1 3.87Å; T33-I54 HydrophobicContact CG2-CG2 3.62Å |
| 34 | I | 70.7 | Confident | 71 | Confident | 79 Ų | 79 | 106.5 Ų | 106.5 | 41% | 0.405 | 57% | 0.567 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -78.3 | 120.2 | 170 | -53.6 | 177 | 0 | 0 | 0 | 107.9 | I36 | I34-I36 HydrophobicContact CG2-CD1 4.31Å; I34-I36 HydrophobicContact CG2-CG1 3.71Å |
| 35 | I | 69.9 | Low | 69.4 | Low | 142 Ų | 142 | 109.4 Ų | 109.4 | 73% | 0.728 | 58% | 0.583 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -101.8 | 102.4 | 172.7 | -56.1 | 175.9 | 0 | 0 | 0 | 107.8 | T33 | T33-I35 HydrophobicContact CG2-CG1 4.09Å |
| 36 | I | 72.5 | Confident | 67.7 | Low | 85 Ų | 85 | 106.6 Ų | 106.6 | 44% | 0.436 | 59% | 0.593 | S | S | . | * | | | trans | -90 | 108.3 | 177.1 | -52.8 | 176.4 | 0 | 0 | 0 | 109 | I34 D38 L41 I55 | I34-I36 HydrophobicContact CG2-CD1 4.31Å; I34-I36 HydrophobicContact CG2-CG1 3.71Å; I36-D38 VanDerWaalsContact C-N 3.3Å; I36-D38 HydrophobicContact CG2-CB 3.82Å; I36-D38 PolarHBondContact O-N 3.5Å; I36-L41 HydrophobicContact CB-CD1 4.38Å; I36-L41 HydrophobicContact CD1-CD1 4.48Å; I36-L41 HydrophobicContact CG2-CD1 3.6Å; I36-I55 HydrophobicContact CD1-CD1 3.95Å |
| 37 | N | 69.4 | Low | 65.9 | Low | 115 Ų | 115 | 106.5 Ų | 106.5 | 62% | 0.615 | 59% | 0.593 | S | S | * | * | | | trans | -95.2 | 47.8 | 175.2 | -170 | 40.7 | 0 | 0 | 0 | 111.6 | P39 R42 | N37-P39 WeakPolarHBondContact O-CD 3.27Å; N37-R42 PolarHBondContact OD1-NH1 2.9Å |
| 38 | D | 74.2 | Confident | 64.7 | Low | 69 Ų | 69 | 108.7 Ų | 108.7 | 37% | 0.369 | 61% | 0.614 | S | S | . | * | | | trans | -86.2 | 119.5 | 175.6 | -175.3 | -12 | 0 | 0 | 0 | 109.4 | I36 A40 L41 R42 | I36-D38 VanDerWaalsContact C-N 3.3Å; I36-D38 HydrophobicContact CG2-CB 3.82Å; I36-D38 PolarHBondContact O-N 3.5Å; D38-A40 PolarHBondContact O-N 3.15Å; D38-A40 VanDerWaalsContact O-N 3.15Å; D38-A40 VanDerWaalsContact OD1-CB 3.3Å; D38-A40 WeakPolarHBondContact OD1-CB 2.92Å; D38-A40 PolarHBondContact OD1-N 2.67Å; D38-L41 HydrophobicContact CB-CB 4.17Å; D38-L41 HydrophobicContact CB-CD1 3.93Å; D38-L41 HydrophobicContact CB-CG 4Å; D38-L41 PolarHBondContact O-N 3.11Å; D38-R42 WeakPolarHBondContact O-CG 2.94Å; D38-R42 PolarHBondContact O-N 3.12Å |
| 39 | P | 68.9 | Low | 63.5 | Low | 102 Ų | 102 | 108 Ų | 108 | 66% | 0.662 | 61% | 0.609 | S | S | * | * | G | 310 helix | trans | -51.6 | -33.2 | 173.7 | -25.5 | 34.8 | 0 | 0 | 0 | 113.7 | N37 L41 R42 | N37-P39 WeakPolarHBondContact O-CD 3.27Å; P39-L41 VanDerWaalsContact C-N 3.26Å; P39-L41 PolarHBondContact O-N 3.26Å; P39-R42 PolarHBondContact O-N 3Å |
| 40 | A | 75.8 | Confident | 62.3 | Low | 86 Ų | 86 | 105.3 Ų | 105.3 | 71% | 0.711 | 60% | 0.6 | S | S | * | * | G | 310 helix | trans | -69.3 | -23.4 | 178.8 | 0 | 0 | 0 | 0 | 0 | 113.1 | D38 | D38-A40 PolarHBondContact O-N 3.15Å; D38-A40 VanDerWaalsContact O-N 3.15Å; D38-A40 VanDerWaalsContact OD1-CB 3.3Å; D38-A40 WeakPolarHBondContact OD1-CB 2.92Å; D38-A40 PolarHBondContact OD1-N 2.67Å |
| 41 | L | 67.4 | Low | 61.7 | Low | 115 Ų | 115 | 107.6 Ų | 107.6 | 60% | 0.602 | 61% | 0.611 | S | S | * | * | G | 310 helix | trans | -93.8 | -4.9 | 177 | -63.8 | 176.4 | 0 | 0 | 0 | 112.7 | I36 D38 P39 R43 | I36-L41 HydrophobicContact CB-CD1 4.38Å; I36-L41 HydrophobicContact CD1-CD1 4.48Å; I36-L41 HydrophobicContact CG2-CD1 3.6Å; D38-L41 HydrophobicContact CB-CB 4.17Å; D38-L41 HydrophobicContact CB-CD1 3.93Å; D38-L41 HydrophobicContact CB-CG 4Å; D38-L41 PolarHBondContact O-N 3.11Å; P39-L41 VanDerWaalsContact C-N 3.26Å; P39-L41 PolarHBondContact O-N 3.26Å; L41-R43 PolarHBondContact O-N 3.28Å |
| 42 | R | 63.7 | Low | 60.6 | Low | 148 Ų | 148 | 105.8 Ų | 105.8 | 56% | 0.558 | 61% | 0.614 | S | S | * | * | S | Bend | trans | -77.7 | 122.8 | 174.5 | -56.9 | -172.8 | 100.2 | 121.4 | 10.8 | 109.2 | N37 D38 P39 | N37-R42 PolarHBondContact OD1-NH1 2.9Å; D38-R42 WeakPolarHBondContact O-CG 2.94Å; D38-R42 PolarHBondContact O-N 3.12Å; P39-R42 PolarHBondContact O-N 3Å |
| 43 | R | 58.2 | Low | 59.6 | Low | 188 Ų | 188 | 103.5 Ų | 103.5 | 71% | 0.709 | 61% | 0.613 | S | S | * | * | | | trans | -60.4 | 142.9 | 170.8 | -71.5 | -165.8 | -74.6 | 178.9 | -8.6 | 109.9 | L41 N45 | L41-R43 PolarHBondContact O-N 3.28Å; R43-N45 PolarHBondContact O-N 3.19Å |
| 44 | A | 59.6 | Low | 58.8 | Low | 105 Ų | 105 | 105 Ų | 105 | 87% | 0.868 | 62% | 0.619 | S | S | * | * | S | Bend | trans | -58.9 | -15.6 | -176.3 | 0 | 0 | 0 | 0 | 0 | 114.9 | | |
| 45 | N | 48.6 | Very low | 57.8 | Low | 135 Ų | 135 | 105.8 Ų | 105.8 | 72% | 0.722 | 62% | 0.623 | S | S | * | * | S | Bend | trans | -95.9 | 103.7 | 175.9 | -60.3 | -4.6 | 0 | 0 | 0 | 107.1 | R43 N47 | R43-N45 PolarHBondContact O-N 3.19Å; N45-N47 PolarHBondContact O-N 2.65Å |
| 46 | G | 49.6 | Very low | 56.7 | Low | 79 Ų | 79 | 103 Ų | 103 | 81% | 0.814 | 62% | 0.616 | S | S | * | * | | | trans | -59.5 | 31.9 | -170.2 | 0 | 0 | 0 | 0 | 0 | 118.2 | A48 | G46-A48 PolarHBondContact O-N 2.95Š|
| 47 | N | 45.3 | Very low | 55.6 | Low | 130 Ų | 130 | 102 Ų | 102 | 70% | 0.695 | 61% | 0.611 | S | S | * | * | | | trans | -85.8 | 98.9 | 169.2 | -75.7 | 18.5 | 0 | 0 | 0 | 108.5 | N45 T49 | N45-N47 PolarHBondContact O-N 2.65Å; N47-T49 PolarHBondContact O-N 2.94Å |
| 48 | A | 50.3 | Low | 54.4 | Low | 91 Ų | 91 | 103.4 Ų | 103.4 | 75% | 0.752 | 62% | 0.619 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -70.8 | 33.8 | 170.8 | 0 | 0 | 0 | 0 | 0 | 113 | G46 | G46-A48 PolarHBondContact O-N 2.95Š|
| 49 | T | 48.7 | Very low | 53 | Low | 118 Ų | 118 | 105.2 Ų | 105.2 | 72% | 0.724 | 63% | 0.632 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -112.1 | 11.2 | -170.5 | 40.2 | 0 | 0 | 0 | 0 | 114.9 | N47 | N47-T49 PolarHBondContact O-N 2.94Š|
| 50 | S | 43.9 | Very low | 51.3 | Low | 56 Ų | 56 | 107.6 Ų | 107.6 | 39% | 0.392 | 63% | 0.634 | S | S | . | * | | | trans | -98.4 | 114.7 | 168.5 | -155.1 | 0 | 0 | 0 | 0 | 112.1 | D52 | S50-D52 PolarHBondContact O-N 2.86Å; S50-D52 VanDerWaalsContact OG-CB 3.29Å; S50-D52 WeakPolarHBondContact OG-CB 3.49Å; S50-D52 PolarHBondContact OG-N 2.87Å; S50-D52 PolarHBondContact OG-OD2 3.32Å |
| 51 | V | 54.1 | Low | 49.4 | Very low | 113 Ų | 113 | 108.9 Ų | 108.9 | 69% | 0.685 | 63% | 0.634 | S | S | * | * | G | 310 helix | trans | -51.4 | -0 | 156 | 158 | 0 | 0 | 0 | 0 | 112.9 | G53 I54 | V51-G53 PolarHBondContact O-N 2.77Å; V51-I54 HydrophobicContact CG1-CD1 4.11Å; V51-I54 HydrophobicContact CG2-CD1 4.4Å; V51-I54 PolarHBondContact O-N 3.06Å |
| 52 | D | 48.7 | Very low | 47.7 | Very low | 131 Ų | 131 | 112.4 Ų | 112.4 | 70% | 0.701 | 64% | 0.644 | S | S | * | * | G | 310 helix | trans | -70.4 | -9.6 | 174.4 | -72.5 | -33.9 | 0 | 0 | 0 | 115.3 | S50 I54 | S50-D52 PolarHBondContact O-N 2.86Å; S50-D52 VanDerWaalsContact OG-CB 3.29Å; S50-D52 WeakPolarHBondContact OG-CB 3.49Å; S50-D52 PolarHBondContact OG-N 2.87Å; S50-D52 PolarHBondContact OG-OD2 3.32Å; D52-I54 VanDerWaalsContact C-N 3.28Å |
| 53 | G | 45.9 | Very low | 46.3 | Very low | 46 Ų | 46 | 111.3 Ų | 111.3 | 47% | 0.474 | 66% | 0.658 | S | S | . | * | G | 310 helix | trans | -81.6 | -5.6 | 172.5 | 0 | 0 | 0 | 0 | 0 | 114.1 | V51 I55 | V51-G53 PolarHBondContact O-N 2.77Å; G53-I55 PolarHBondContact O-N 3.04Å |
| 54 | I | 48.6 | Very low | 45.1 | Very low | 73 Ų | 73 | 106.8 Ų | 106.8 | 37% | 0.374 | 66% | 0.655 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -85.3 | 96.6 | -178.4 | -60.6 | -178.6 | 0 | 0 | 0 | 108.4 | T33 V51 D52 S56 | T33-I54 HydrophobicContact CG2-CB 4.22Å; T33-I54 HydrophobicContact CG2-CD1 4.09Å; T33-I54 HydrophobicContact CG2-CG1 3.87Å; T33-I54 HydrophobicContact CG2-CG2 3.62Å; V51-I54 HydrophobicContact CG1-CD1 4.11Å; V51-I54 HydrophobicContact CG2-CD1 4.4Å; V51-I54 PolarHBondContact O-N 3.06Å; D52-I54 VanDerWaalsContact C-N 3.28Å; I54-S56 PolarHBondContact O-N 2.87Å |
| 55 | I | 51.4 | Low | 43.8 | Very low | 94 Ų | 94 | 110.6 Ų | 110.6 | 48% | 0.482 | 66% | 0.655 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -80.7 | 100.4 | 167.2 | -54.4 | 173.9 | 0 | 0 | 0 | 106.3 | I36 G53 N57 | I36-I55 HydrophobicContact CD1-CD1 3.95Å; G53-I55 PolarHBondContact O-N 3.04Å; I55-N57 PolarHBondContact O-N 2.96Å; I55-N57 VanDerWaalsContact O-N 3.1Å |
| 56 | S | 46.4 | Very low | 43.2 | Very low | 85 Ų | 85 | 109.7 Ų | 109.7 | 59% | 0.594 | 66% | 0.659 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -61.1 | 111.7 | 165.1 | -66.1 | 0 | 0 | 0 | 0 | 107.9 | I54 N58 | I54-S56 PolarHBondContact O-N 2.87Å; S56-N58 PolarHBondContact O-N 2.89Å |
| 57 | N | 48.9 | Very low | 42.6 | Very low | 62 Ų | 62 | 111.1 Ų | 111.1 | 33% | 0.332 | 65% | 0.654 | S | S | . | * | | | trans | -74.4 | 59 | 172 | 59.3 | -7.6 | 0 | 0 | 0 | 110.2 | D32 I55 V59 | D32-N57 VanDerWaalsContact C-OD1 3.26Å; D32-N57 WeakPolarHBondContact CA-OD1 3.3Å; D32-N57 WeakPolarHBondContact CB-OD1 3.43Å; D32-N57 PolarHBondContact O-N 2.73Å; D32-N57 PolarHBondContact O-OD1 3.28Å; D32-N57 PolarHBondContact OD1-OD1 3.39Å; I55-N57 PolarHBondContact O-N 2.96Å; I55-N57 VanDerWaalsContact O-N 3.1Å; N57-V59 PolarHBondContact O-N 2.99Å |
| 58 | N | 43.7 | Very low | 42 | Very low | 146 Ų | 146 | 114.7 Ų | 114.7 | 78% | 0.781 | 66% | 0.664 | S | S | * | * | | | trans | -76.4 | 59.4 | 169.3 | -151.6 | 13.4 | 0 | 0 | 0 | 109.4 | S56 H60 | S56-N58 PolarHBondContact O-N 2.89Å; N58-H60 PolarHBondContact O-N 3.36Å; N58-H60 VanDerWaalsContact O-N 3.07Å |
| 59 | V | 45.2 | Very low | 41.7 | Very low | 107 Ų | 107 | 120.4 Ų | 120.4 | 65% | 0.648 | 67% | 0.671 | S | S | * | * | | | trans | -81.1 | 86.3 | 167.9 | -178.8 | 0 | 0 | 0 | 0 | 105.8 | N57 T61 | N57-V59 PolarHBondContact O-N 2.99Å; V59-T61 HydrophobicContact CG1-CG2 3.63Å; V59-T61 PolarHBondContact O-N 3.15Å; V59-T61 PolarHBondContact O-OG1 2.96Å |
| 60 | H | 33 | Very low | 41.1 | Very low | 151 Ų | 151 | 120 Ų | 120 | 70% | 0.699 | 67% | 0.673 | S | S | * | * | | | trans | -60.7 | 71 | 165.5 | -178.5 | -73.8 | 0 | 0 | 0 | 109.4 | N58 K62 | N58-H60 PolarHBondContact O-N 3.36Å; N58-H60 VanDerWaalsContact O-N 3.07Å; H60-K62 PolarHBondContact O-N 3.39Å |
| 61 | T | 36 | Very low | 40.9 | Very low | 114 Ų | 114 | 125.9 Ų | 125.9 | 70% | 0.699 | 70% | 0.695 | S | S | * | * | | | trans | -89.6 | 93.7 | 166.8 | 38.3 | 0 | 0 | 0 | 0 | 108.5 | V59 C63 | V59-T61 HydrophobicContact CG1-CG2 3.63Å; V59-T61 PolarHBondContact O-N 3.15Å; V59-T61 PolarHBondContact O-OG1 2.96Å; T61-C63 PolarHBondContact O-N 3.49Å |
| 62 | K | 32.7 | Very low | 40.1 | Very low | 188 Ų | 188 | 125.8 Ų | 125.8 | 82% | 0.817 | 69% | 0.694 | S | S | * | * | | | trans | -17.7 | 102.3 | 158.3 | -60.2 | -108 | -174.4 | -178.7 | 0 | 112.5 | H60 | H60-K62 PolarHBondContact O-N 3.39Š|
| 63 | C | 33.1 | Very low | 39.5 | Very low | 126 Ų | 126 | 124.1 Ų | 124.1 | 85% | 0.851 | 69% | 0.693 | S | S | * | * | | | trans | -128.4 | 125.6 | 159.4 | -137.4 | 0 | 0 | 0 | 0 | 107.9 | T61 | T61-C63 PolarHBondContact O-N 3.49Š|
| 64 | S | 33.2 | Very low | 39.1 | Very low | 93 Ų | 93 | 129.7 Ų | 129.7 | 65% | 0.65 | 71% | 0.712 | S | S | * | * | | | trans | -68.6 | 143.8 | -165.7 | 51.6 | 0 | 0 | 0 | 0 | 113.6 | | |
| 65 | E | 31.6 | Very low | 38.4 | Very low | 185 Ų | 185 | 129.6 Ų | 129.6 | 86% | 0.864 | 73% | 0.729 | S | S | * | * | | | trans | 56.2 | 103.8 | 144.5 | -66.5 | 171.4 | 114.3 | 0 | 0 | 119 | | |
| 66 | S | 36 | Very low | 38 | Very low | 116 Ų | 116 | 133.1 Ų | 133.1 | 81% | 0.811 | 75% | 0.748 | S | S | * | * | | | | -169.9 | 122.2 | 122.8 | -175.4 | 0 | 0 | 0 | 0 | 111.2 | | |
| 67 | P | 37.2 | Very low | 37.3 | Very low | 108 Ų | 108 | 134.6 Ų | 134.6 | 70% | 0.701 | 76% | 0.758 | S | S | * | * | | | trans | -87.5 | 143.4 | 174.8 | 34.8 | -29.6 | 0 | 0 | 0 | 111.2 | | |
| 68 | F | 34.3 | Very low | 37.2 | Very low | 206 Ų | 206 | 138 Ų | 138 | 90% | 0.904 | 78% | 0.781 | S | S | * | * | | | trans | -2.6 | 124.9 | 160 | -68.5 | -91.8 | 0 | 0 | 0 | 117.9 | | |
| 69 | K | 43.1 | Very low | 37.1 | Very low | 210 Ų | 210 | 136.7 Ų | 136.7 | 91% | 0.913 | 78% | 0.779 | S | S | * | * | | | trans | -126.8 | 113.6 | 153.8 | -98.6 | -177.5 | 176.1 | -177.3 | 0 | 111.1 | | |
| 70 | S | 36 | Very low | 36.4 | Very low | 109 Ų | 109 | 138.4 Ų | 138.4 | 76% | 0.762 | 78% | 0.784 | S | S | * | * | | | trans | -64 | 144.8 | 171.6 | -39.4 | 0 | 0 | 0 | 0 | 112.4 | | |
| 71 | Q | 39.3 | Very low | 36.8 | Very low | 181 Ų | 181 | 142.8 Ų | 142.8 | 85% | 0.846 | 79% | 0.794 | S | S | * | * | | | trans | -167.3 | 108.5 | 136.7 | -117 | -175.1 | -50.3 | 0 | 0 | 114.1 | | |
| 72 | T | 36.9 | Very low | 37 | Very low | 110 Ų | 110 | 141 Ų | 141 | 68% | 0.675 | 79% | 0.786 | S | S | * | * | | | | 43.9 | 110 | 127.9 | 62.3 | 0 | 0 | 0 | 0 | 122.1 | | |
| 73 | S | 38 | Very low | 37.7 | Very low | 97 Ų | 97 | 138 Ų | 138 | 68% | 0.678 | 79% | 0.787 | S | S | * | * | | | | 40.4 | 120.4 | 126 | 68.9 | 0 | 0 | 0 | 0 | 120.8 | | |
| 74 | N | 35.7 | Very low | 38.6 | Very low | 163 Ų | 163 | 139.6 Ų | 139.6 | 87% | 0.872 | 78% | 0.781 | S | S | * | * | | | | 176.6 | 120.3 | 109.1 | -83.2 | -18.6 | 0 | 0 | 0 | 109.2 | | |
| 75 | G | 34.6 | Very low | 39.4 | Very low | 71 Ų | 71 | 140.9 Ų | 140.9 | 73% | 0.732 | 79% | 0.787 | S | S | * | * | | | trans | 158 | 108.4 | 165.1 | 0 | 0 | 0 | 0 | 0 | 116.3 | | |
| 76 | L | 43.7 | Very low | 40.3 | Very low | 168 Ų | 168 | 138.4 Ų | 138.4 | 88% | 0.88 | 79% | 0.791 | S | S | * | * | | | trans | 70 | 97.1 | 159.1 | -75.2 | 110.4 | 0 | 0 | 0 | 119.4 | V78 | L76-V78 PolarHBondContact O-N 3.25Š|
| 77 | S | 31.8 | Very low | 41.1 | Very low | 116 Ų | 116 | 135.3 Ų | 135.3 | 81% | 0.811 | 78% | 0.777 | S | S | * | * | | | trans | -48.2 | 118.7 | 150.2 | -178.9 | 0 | 0 | 0 | 0 | 111.8 | | |
| 78 | V | 45.2 | Very low | 41.8 | Very low | 133 Ų | 133 | 137.6 Ų | 137.6 | 81% | 0.806 | 78% | 0.782 | S | S | * | * | | | trans | -130.1 | 119.7 | 155.7 | 179.1 | 0 | 0 | 0 | 0 | 108 | L76 | L76-V78 PolarHBondContact O-N 3.25Š|
| 79 | T | 42.5 | Very low | 43 | Very low | 119 Ų | 119 | 134 Ų | 134 | 73% | 0.73 | 78% | 0.777 | S | S | * | * | | | trans | -46.1 | 129 | 178.8 | -52.8 | 0 | 0 | 0 | 0 | 114.7 | | |
| 80 | D | 31.5 | Very low | 44.3 | Very low | 143 Ų | 143 | 130.2 Ų | 130.2 | 77% | 0.765 | 77% | 0.771 | S | S | * | * | | | trans | 45.4 | 103.1 | 138.8 | -161.9 | 17.8 | 0 | 0 | 0 | 118.7 | | |
| 81 | R | 39.9 | Very low | 45.6 | Very low | 242 Ų | 242 | 130 Ų | 130 | 91% | 0.913 | 77% | 0.769 | S | S | * | * | | | trans | -155.3 | 105.3 | 148 | -108.4 | 174.4 | -164 | -139.7 | 3.2 | 111 | | |
| 82 | S | 41.3 | Very low | 46.8 | Very low | 76 Ų | 76 | 130.3 Ų | 130.3 | 53% | 0.531 | 77% | 0.77 | S | S | . | * | | | trans | 16.7 | 129.5 | 148.1 | -175.4 | 0 | 0 | 0 | 0 | 119 | H84 | S82-H84 PolarHBondContact O-N 3.4Å; S82-H84 PolarHBondContact O-ND1 3.18Å; S82-H84 VanDerWaalsContact O-ND1 3.17Å |
| 83 | P | 46.6 | Very low | 48.3 | Very low | 127 Ų | 127 | 131.2 Ų | 131.2 | 83% | 0.825 | 78% | 0.775 | S | S | * | * | | | trans | -68.6 | 101.1 | 178.8 | 30.2 | -31.8 | 0 | 0 | 0 | 109.8 | | |
| 84 | H | 51.2 | Low | 49.9 | Very low | 158 Ų | 158 | 132 Ų | 132 | 73% | 0.731 | 78% | 0.776 | S | S | * | * | | | trans | -75.8 | 131.2 | 167.9 | -76.7 | 43.6 | 0 | 0 | 0 | 108.3 | S82 S86 | S82-H84 PolarHBondContact O-N 3.4Å; S82-H84 PolarHBondContact O-ND1 3.18Å; S82-H84 VanDerWaalsContact O-ND1 3.17Å; H84-S86 PolarHBondContact O-N 3.09Å |
| 85 | P | 51 | Low | 51.2 | Low | 121 Ų | 121 | 129.9 Ų | 129.9 | 79% | 0.786 | 77% | 0.774 | S | S | * | * | | | trans | -63.3 | 126.2 | -176.7 | 25.5 | -32.1 | 0 | 0 | 0 | 109.7 | G87 | P85-G87 PolarHBondContact O-N 3.3Š|
| 86 | S | 50.6 | Low | 52.5 | Low | 133 Ų | 133 | 134.4 Ų | 134.4 | 93% | 0.93 | 78% | 0.776 | S | S | * | * | | | trans | -65.1 | 81.1 | 165.4 | 48.1 | 0 | 0 | 0 | 0 | 109.1 | H84 | H84-S86 PolarHBondContact O-N 3.09Š|
| 87 | G | 51.7 | Low | 53.6 | Low | 51 Ų | 51 | 134 Ų | 134 | 53% | 0.526 | 77% | 0.769 | S | S | . | * | | | trans | -134.1 | 131.3 | 173.9 | 0 | 0 | 0 | 0 | 0 | 109.2 | P85 V89 | P85-G87 PolarHBondContact O-N 3.3Å; G87-V89 PolarHBondContact O-N 3.27Å; G87-V89 VanDerWaalsContact O-N 3.09Å |
| 88 | L | 52 | Low | 55.3 | Low | 156 Ų | 156 | 135.7 Ų | 135.7 | 82% | 0.817 | 77% | 0.768 | S | S | * | * | | | trans | -57.5 | 113.9 | 170.6 | -75.6 | 162 | 0 | 0 | 0 | 108.4 | T90 | L88-T90 PolarHBondContact O-N 3.42Å; L88-T90 VanDerWaalsContact O-N 3.14Å |
| 89 | V | 60.5 | Low | 56.4 | Low | 131 Ų | 131 | 136.7 Ų | 136.7 | 79% | 0.794 | 76% | 0.763 | S | S | * | * | | | trans | -75.2 | 102 | 172 | 179.8 | 0 | 0 | 0 | 0 | 107.3 | G87 | G87-V89 PolarHBondContact O-N 3.27Å; G87-V89 VanDerWaalsContact O-N 3.09Å |
| 90 | T | 70.3 | Confident | 57.2 | Low | 129 Ų | 129 | 136.5 Ų | 136.5 | 79% | 0.791 | 76% | 0.764 | S | S | * | * | | | trans | -86.7 | 108.6 | 168.8 | 54.5 | 0 | 0 | 0 | 0 | 108.5 | L88 | L88-T90 PolarHBondContact O-N 3.42Å; L88-T90 VanDerWaalsContact O-N 3.14Å |
| 91 | C | 62.4 | Low | 58.4 | Low | 104 Ų | 104 | 137.6 Ų | 137.6 | 70% | 0.703 | 77% | 0.767 | S | S | * | * | | | trans | -86.4 | 121.1 | 168.5 | -64.9 | 0 | 0 | 0 | 0 | 108.8 | V93 | C91-V93 PolarHBondContact O-N 2.86Š|
| 92 | E | 64.9 | Low | 59.3 | Low | 189 Ų | 189 | 134.7 Ų | 134.7 | 88% | 0.883 | 76% | 0.763 | S | S | * | * | | | trans | -68.3 | 120 | 167.9 | -68.5 | -174.8 | 160.8 | 0 | 0 | 109.2 | | |
| 93 | V | 68.4 | Low | 60 | Low | 128 Ų | 128 | 135.3 Ų | 135.3 | 78% | 0.776 | 77% | 0.768 | S | S | * | * | | | trans | -96.4 | 104 | 171.8 | -173.7 | 0 | 0 | 0 | 0 | 107.3 | C91 S95 | C91-V93 PolarHBondContact O-N 2.86Å; V93-S95 PolarHBondContact O-N 3.24Å |
| 94 | V | 73 | Confident | 60.6 | Low | 115 Ų | 115 | 133.8 Ų | 133.8 | 70% | 0.697 | 76% | 0.758 | S | S | * | * | | | trans | -70 | 114.9 | 171.1 | 179.5 | 0 | 0 | 0 | 0 | 108 | Q96 | V94-Q96 PolarHBondContact O-N 3.1Š|
| 95 | S | 62.1 | Low | 60.8 | Low | 117 Ų | 117 | 132.8 Ų | 132.8 | 82% | 0.818 | 76% | 0.763 | S | S | * | * | | | trans | -65.1 | 94.5 | 169.4 | -72.5 | 0 | 0 | 0 | 0 | 109.6 | V93 H97 | V93-S95 PolarHBondContact O-N 3.24Å; S95-H97 PolarHBondContact O-N 3.34Å |
| 96 | Q | 61.8 | Low | 60.9 | Low | 166 Ų | 166 | 135.8 Ų | 135.8 | 78% | 0.776 | 76% | 0.764 | S | S | * | * | | | trans | -73.1 | 118.7 | 163 | -74.9 | -174.1 | 24.4 | 0 | 0 | 108.2 | V94 I98 | V94-Q96 PolarHBondContact O-N 3.1Å; Q96-I98 PolarHBondContact O-N 2.84Å |
| 97 | H | 67.8 | Low | 61.1 | Low | 161 Ų | 161 | 137.3 Ų | 137.3 | 75% | 0.745 | 76% | 0.757 | S | S | * | * | | | trans | -64.3 | 98.4 | 168.2 | 175.3 | -79.5 | 0 | 0 | 0 | 108.5 | S95 Q99 | S95-H97 PolarHBondContact O-N 3.34Å; H97-Q99 PolarHBondContact O-N 2.92Å |
| 98 | I | 66.1 | Low | 61.5 | Low | 151 Ų | 151 | 140 Ų | 140 | 77% | 0.774 | 77% | 0.768 | S | S | * | * | | | trans | -71 | 113.4 | 170.7 | -52.3 | 178 | 0 | 0 | 0 | 106.3 | Q96 | Q96-I98 PolarHBondContact O-N 2.84Š|
| 99 | Q | 68 | Low | 62 | Low | 153 Ų | 153 | 136.7 Ų | 136.7 | 72% | 0.715 | 76% | 0.757 | S | S | * | * | | | trans | -57.8 | 139.8 | 170.2 | -77.3 | -158.7 | 1.7 | 0 | 0 | 108.8 | H97 M101 | H97-Q99 PolarHBondContact O-N 2.92Å; Q99-M101 PolarHBondContact O-N 2.92Å |
| 100 | P | 61.1 | Low | 62 | Low | 116 Ų | 116 | 139.2 Ų | 139.2 | 75% | 0.753 | 76% | 0.76 | S | S | * | * | | | trans | -55.5 | 109.8 | 173.4 | -15.9 | 26.8 | 0 | 0 | 0 | 107.7 | Q102 | P100-Q102 PolarHBondContact O-N 3.11Å; P100-Q102 VanDerWaalsContact O-N 3.14Å |
| 101 | M | 55.3 | Low | 61.9 | Low | 166 Ų | 166 | 139 Ų | 139 | 82% | 0.818 | 75% | 0.753 | S | S | * | * | | | trans | -58.3 | 123.9 | 170.2 | -136 | -161.9 | 93.6 | 0 | 0 | 105.4 | Q99 S103 | Q99-M101 PolarHBondContact O-N 2.92Å; M101-S103 PolarHBondContact O-N 2.96Å |
| 102 | Q | 58.7 | Low | 62.6 | Low | 180 Ų | 180 | 142.3 Ų | 142.3 | 84% | 0.841 | 76% | 0.758 | S | S | * | * | | | trans | -49.8 | 115.6 | 170.7 | -76.6 | -179.3 | -27.8 | 0 | 0 | 106.6 | P100 | P100-Q102 PolarHBondContact O-N 3.11Å; P100-Q102 VanDerWaalsContact O-N 3.14Å |
| 103 | S | 57.3 | Low | 63.3 | Low | 90 Ų | 90 | 141.3 Ų | 141.3 | 63% | 0.629 | 75% | 0.753 | S | S | * | * | | | trans | -54.8 | 130.6 | 175.5 | 41.2 | 0 | 0 | 0 | 0 | 106.9 | M101 T105 | M101-S103 PolarHBondContact O-N 2.96Å; S103-T105 PolarHBondContact O-N 3.1Å; S103-T105 VanDerWaalsContact O-N 3.14Å |
| 104 | P | 58.5 | Low | 63.8 | Low | 95 Ų | 95 | 140.4 Ų | 140.4 | 62% | 0.617 | 75% | 0.748 | S | S | * | * | | | trans | -53.4 | 130.3 | 167.6 | 23.4 | -30.5 | 0 | 0 | 0 | 106 | F106 | P104-F106 PolarHBondContact O-N 2.97Š|
| 105 | T | 54.7 | Low | 64.1 | Low | 136 Ų | 136 | 142.3 Ų | 142.3 | 83% | 0.834 | 75% | 0.754 | S | S | * | * | | | trans | -50.1 | 104.2 | -179.3 | -21.8 | 0 | 0 | 0 | 0 | 106.7 | S103 Q107 | S103-T105 PolarHBondContact O-N 3.1Å; S103-T105 VanDerWaalsContact O-N 3.14Å; T105-Q107 VanDerWaalsContact C-N 3.31Å; T105-Q107 PolarHBondContact O-N 3.15Å |
| 106 | F | 54.2 | Low | 64.7 | Low | 185 Ų | 185 | 143.7 Ų | 143.7 | 81% | 0.811 | 75% | 0.751 | S | S | * | * | | | trans | -62.8 | 103.1 | 176.4 | -96.9 | -95.9 | 0 | 0 | 0 | 105.2 | P104 S108 | P104-F106 PolarHBondContact O-N 2.97Å; F106-S108 VanDerWaalsContact C-N 3.28Å; F106-S108 PolarHBondContact O-N 2.8Å |
| 107 | Q | 55.5 | Low | 65.4 | Low | 165 Ų | 165 | 144.9 Ų | 144.9 | 77% | 0.771 | 75% | 0.753 | S | S | * | * | | | trans | -58 | 100.5 | 165.9 | -75.5 | -92.7 | -7.3 | 0 | 0 | 105.3 | T105 S109 | T105-Q107 VanDerWaalsContact C-N 3.31Å; T105-Q107 PolarHBondContact O-N 3.15Å; Q107-S109 PolarHBondContact O-N 2.85Å |
| 108 | S | 60.2 | Low | 65.6 | Low | 108 Ų | 108 | 142.4 Ų | 142.4 | 76% | 0.755 | 75% | 0.754 | S | S | * | * | | | trans | -64.2 | 17 | -178.2 | -178.9 | 0 | 0 | 0 | 0 | 113.3 | F106 | F106-S108 VanDerWaalsContact C-N 3.28Å; F106-S108 PolarHBondContact O-N 2.8Å |
| 109 | S | 61.7 | Low | 65.7 | Low | 85 Ų | 85 | 140.6 Ų | 140.6 | 59% | 0.594 | 76% | 0.755 | S | S | * | * | | | trans | -96 | 6.7 | -159.9 | 50.1 | 0 | 0 | 0 | 0 | 115.7 | Q107 | Q107-S109 PolarHBondContact O-N 2.85Š|
| 110 | Q | 60.3 | Low | 65.7 | Low | 184 Ų | 184 | 143.5 Ų | 143.5 | 86% | 0.86 | 76% | 0.759 | S | S | * | * | | | trans | -143.4 | 48.8 | 178.3 | -67.7 | -171.4 | -8.2 | 0 | 0 | 114.5 | E112 | Q110-E112 PolarHBondContact O-N 3.46Š|
| 111 | I | 68.6 | Low | 66 | Low | 124 Ų | 124 | 146.9 Ų | 146.9 | 64% | 0.636 | 76% | 0.762 | S | S | * | * | | | trans | -86.6 | 99.1 | 160 | -56.3 | 176.9 | 0 | 0 | 0 | 107.3 | H113 | I111-H113 PolarHBondContact O-CD2 2.76Å; I111-H113 PolarHBondContact O-N 3.07Å |
| 112 | E | 77.2 | Confident | 66.7 | Low | 174 Ų | 174 | 144.8 Ų | 144.8 | 81% | 0.813 | 76% | 0.761 | S | S | * | * | | | trans | -75.2 | 107.5 | 168.8 | -171 | 177.8 | -178.6 | 0 | 0 | 108.9 | Q110 V114 | Q110-E112 PolarHBondContact O-N 3.46Å; E112-V114 PolarHBondContact O-N 3.01Å |
| 113 | H | 79.7 | Confident | 67.2 | Low | 168 Ų | 168 | 142.5 Ų | 142.5 | 78% | 0.778 | 76% | 0.759 | S | S | * | * | | | trans | -76.8 | 102.5 | 173.3 | -69.3 | -90.1 | 0 | 0 | 0 | 109.6 | I111 N115 | I111-H113 PolarHBondContact O-CD2 2.76Å; I111-H113 PolarHBondContact O-N 3.07Å; H113-N115 PolarHBondContact O-N 3.02Å |
| 114 | V | 78.6 | Confident | 67.9 | Low | 109 Ų | 109 | 147.6 Ų | 147.6 | 66% | 0.661 | 77% | 0.77 | S | S | * | * | | | trans | -75.8 | 122 | 170.1 | -70.5 | 0 | 0 | 0 | 0 | 110.5 | E112 I116 | E112-V114 PolarHBondContact O-N 3.01Å; V114-I116 PolarHBondContact O-N 3.04Å |
| 115 | N | 78.2 | Confident | 68.6 | Low | 156 Ų | 156 | 148.8 Ų | 148.8 | 83% | 0.834 | 78% | 0.779 | S | S | * | * | | | trans | -82.8 | 99.2 | 175.6 | -166.3 | -1.1 | 0 | 0 | 0 | 109.5 | H113 K117 | H113-N115 PolarHBondContact O-N 3.02Å; N115-K117 PolarHBondContact O-N 3.14Å; N115-K117 VanDerWaalsContact O-N 3.12Å |
| 116 | I | 75.8 | Confident | 69.7 | Low | 146 Ų | 146 | 148.1 Ų | 148.1 | 75% | 0.749 | 78% | 0.779 | S | S | * | * | | | trans | -75.1 | 102.5 | 175.6 | -55.9 | 174.9 | 0 | 0 | 0 | 108 | V114 S118 | V114-I116 PolarHBondContact O-N 3.04Å; I116-S118 PolarHBondContact O-N 3.17Å |
| 117 | K | 76.6 | Confident | 70.6 | Confident | 190 Ų | 190 | 145.6 Ų | 145.6 | 83% | 0.826 | 78% | 0.778 | S | S | * | * | | | trans | -61.5 | 106.4 | 170.9 | -121.2 | 175.6 | -179.1 | 175.6 | 0 | 108.5 | N115 S119 | N115-K117 PolarHBondContact O-N 3.14Å; N115-K117 VanDerWaalsContact O-N 3.12Å; K117-S119 PolarHBondContact O-N 2.97Å |
| 118 | S | 71.7 | Confident | 71.2 | Confident | 110 Ų | 110 | 145.7 Ų | 145.7 | 77% | 0.769 | 78% | 0.783 | S | S | * | * | | | trans | -63.6 | 94.9 | 170.5 | -177.5 | 0 | 0 | 0 | 0 | 109.2 | I116 | I116-S118 PolarHBondContact O-N 3.17Š|
| 119 | S | 67.1 | Low | 71 | Confident | 112 Ų | 112 | 153.1 Ų | 153.1 | 78% | 0.783 | 81% | 0.806 | S | S | * | * | | | trans | -99.1 | 5.7 | -178 | 59.8 | 0 | 0 | 0 | 0 | 113.5 | K117 | K117-S119 PolarHBondContact O-N 2.97Š|
| 120 | R | 68.8 | Low | 71.5 | Confident | 214 Ų | 214 | 156.6 Ų | 156.6 | 81% | 0.808 | 82% | 0.817 | S | S | * | * | S | Bend | trans | -117.8 | 122.3 | 175.5 | -68.4 | -172.7 | -179.2 | -179 | 1 | 109.7 | | |
| 121 | K | 67.5 | Low | 72.1 | Confident | 187 Ų | 187 | 155.1 Ų | 155.1 | 81% | 0.813 | 81% | 0.814 | S | S | * | * | P | Polyproline II helix | trans | -49.5 | 135.2 | 168.5 | -71.2 | 176.6 | 177.4 | 175.5 | 0 | 107.9 | T123 | K121-T123 PolarHBondContact O-N 3.38Š|
| 122 | P | 69.4 | Low | 72.3 | Confident | 123 Ų | 123 | 156.8 Ų | 156.8 | 80% | 0.799 | 82% | 0.824 | S | S | * | * | P | Polyproline II helix | trans | -56.8 | 116.7 | 175.4 | 21.8 | -30.1 | 0 | 0 | 0 | 108.2 | K124 | P122-K124 PolarHBondContact O-N 3.06Å; P122-K124 VanDerWaalsContact O-N 3.14Å |
| 123 | T | 69.3 | Low | 72 | Confident | 131 Ų | 131 | 155.8 Ų | 155.8 | 80% | 0.804 | 83% | 0.825 | S | S | * | * | P | Polyproline II helix | trans | -60.8 | 116.4 | 172.3 | -49.6 | 0 | 0 | 0 | 0 | 106.7 | K121 C125 | K121-T123 PolarHBondContact O-N 3.38Å; T123-C125 PolarHBondContact O-N 3.3Å |
| 124 | K | 72.5 | Confident | 71.5 | Confident | 198 Ų | 198 | 155.1 Ų | 155.1 | 86% | 0.861 | 83% | 0.828 | S | S | * | * | | | trans | -62.8 | 109.5 | 171.6 | -72 | -164.5 | 177.5 | -171.6 | 0 | 107.4 | P122 C126 | P122-K124 PolarHBondContact O-N 3.06Å; P122-K124 VanDerWaalsContact O-N 3.14Å; K124-C126 PolarHBondContact O-N 3.22Å |
| 125 | C | 73.8 | Confident | 71.1 | Confident | 119 Ų | 119 | 158.1 Ų | 158.1 | 80% | 0.804 | 84% | 0.839 | S | S | * | * | P | Polyproline II helix | trans | -63.8 | 120.7 | 163.9 | -69.2 | 0 | 0 | 0 | 0 | 107.5 | T123 V127 | T123-C125 PolarHBondContact O-N 3.3Å; C125-V127 PolarHBondContact O-N 3.26Å |
| 126 | C | 77.8 | Confident | 70.5 | Confident | 122 Ų | 122 | 158.3 Ų | 158.3 | 82% | 0.824 | 84% | 0.84 | S | S | * | * | P | Polyproline II helix | trans | -65.4 | 118.9 | 169.9 | -63.1 | 0 | 0 | 0 | 0 | 108 | K124 L128 | K124-C126 PolarHBondContact O-N 3.22Å; C126-L128 PolarHBondContact O-N 3.34Å |
| 127 | V | 72.5 | Confident | 70.1 | Confident | 133 Ų | 133 | 159.2 Ų | 159.2 | 81% | 0.806 | 85% | 0.847 | S | S | * | * | P | Polyproline II helix | trans | -71.2 | 116.1 | 164.3 | -177.8 | 0 | 0 | 0 | 0 | 105.8 | C125 Q129 | C125-V127 PolarHBondContact O-N 3.26Å; V127-Q129 PolarHBondContact O-N 3.26Å |
| 128 | L | 67.9 | Low | 69.6 | Low | 167 Ų | 167 | 156.7 Ų | 156.7 | 87% | 0.874 | 85% | 0.848 | S | S | * | * | P | Polyproline II helix | trans | -64.2 | 116.2 | 168.2 | -70.6 | 161.8 | 0 | 0 | 0 | 107 | C126 | C126-L128 PolarHBondContact O-N 3.34Š|
| 129 | Q | 57 | Low | 69.4 | Low | 264 Ų | 264 | 160.9 Ų | 160.9 | 100% | 1.234 | 86% | 0.855 | S | S | * | * | | | trans | -79.4 | 0 | 165 | -92 | -176.7 | -32 | 0 | 0 | 110.2 | V127 | V127-Q129 PolarHBondContact O-N 3.26Š|