| 1 | M | 48.8 | Very low | 53.5 | Low | 231 Ų | 231 | 109.1 Ų | 109.1 | 100% | 1.138 | 62% | 0.624 | S | S | * | * | | | | 0 | 93.4 | 0 | -69.7 | 168.9 | 173.3 | 0 | 0 | 107.5 | | |
| 2 | T | 49.4 | Very low | 53.6 | Low | 119 Ų | 119 | 115.8 Ų | 115.8 | 73% | 0.73 | 63% | 0.631 | S | S | * | * | P | Polyproline II helix | trans | -96.3 | 127.5 | 175.8 | 37.5 | 0 | 0 | 0 | 0 | 107.8 | S22 | T2-S22 WeakPolarHBondContact O-CB 3.34Å; T2-S22 PolarHBondContact O-OG 3.42Å |
| 3 | W | 44.8 | Very low | 53.6 | Low | 177 Ų | 177 | 118.8 Ų | 118.8 | 67% | 0.67 | 64% | 0.635 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -100.9 | 126.8 | 177.9 | -70.5 | 11.4 | 0 | 0 | 0 | 108.6 | L19 | W3-L19 HydrophobicContact CB-CD2 3.76Å; W3-L19 HydrophobicContact CD2-CD2 3.9Å; W3-L19 HydrophobicContact CE3-CD1 4.21Å; W3-L19 HydrophobicContact CE3-CD2 3.31Å; W3-L19 HydrophobicContact CE3-CG 4.38Å; W3-L19 HydrophobicContact CG-CD2 4.14Å; W3-L19 HydrophobicContact CZ3-CD1 4.27Å; W3-L19 HydrophobicContact CZ3-CD2 4.1Å |
| 4 | G | 59 | Low | 52.9 | Low | 32 Ų | 32 | 114.9 Ų | 114.9 | 33% | 0.33 | 61% | 0.614 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -88 | 117.3 | 176.4 | 0 | 0 | 0 | 0 | 0 | 110.7 | L20 S22 | G4-L20 PolarHBondContact O-N 2.07Å; G4-S22 PolarHBondContact N-OG 3.26Å |
| 5 | L | 55.9 | Low | 52.8 | Low | 124 Ų | 124 | 114 Ų | 114 | 65% | 0.649 | 61% | 0.608 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -89.1 | 116.9 | 168.9 | -77.5 | 162.2 | 0 | 0 | 0 | 109.1 | L17 L19 | L5-L17 HydrophobicContact CD2-CD2 3.57Å; L5-L19 HydrophobicContact CD2-CD2 4.43Å; L5-L19 HydrophobicContact CD2-CG 4Å |
| 6 | A | 64.6 | Low | 53 | Low | 34 Ų | 34 | 108.3 Ų | 108.3 | 28% | 0.281 | 58% | 0.579 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -110.4 | 125.3 | 173.4 | 0 | 0 | 0 | 0 | 0 | 110 | C18 L20 | A6-C18 PolarHBondContact N-O 3.34Å; A6-C18 PolarHBondContact O-N 3.21Å; A6-L20 HydrophobicContact CB-CD1 4.24Å |
| 7 | L | 55.3 | Low | 53.4 | Low | 128 Ų | 128 | 106.3 Ų | 106.3 | 67% | 0.67 | 57% | 0.567 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -85.1 | 107.4 | 168 | -86 | 133.6 | 0 | 0 | 0 | 108.4 | L15 | L7-L15 HydrophobicContact CD2-CD1 3.79Å; L7-L15 HydrophobicContact CD2-CD2 4.1Å; L7-L15 HydrophobicContact CD2-CG 4.02Å |
| 8 | C | 57.9 | Low | 53.9 | Low | 66 Ų | 66 | 101 Ų | 101 | 45% | 0.446 | 54% | 0.54 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -88 | 126.7 | 173 | -80.9 | 0 | 0 | 0 | 0 | 109.9 | A10 V16 | C8-A10 PolarHBondContact O-N 2.91Å; C8-A10 VanDerWaalsContact O-N 3.12Å; C8-V16 PolarHBondContact N-O 2.97Å |
| 9 | P | 50 | Low | 54.1 | Low | 136 Ų | 136 | 98.1 Ų | 98.1 | 88% | 0.883 | 52% | 0.524 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -68.1 | 111.7 | 173.4 | 27.3 | -31.8 | 0 | 0 | 0 | 109.1 | | |
| 10 | A | 58.2 | Low | 54.4 | Low | 38 Ų | 38 | 97 Ų | 97 | 31% | 0.314 | 52% | 0.518 | S | S | . | . | | | trans | -108.7 | 165.9 | 170.2 | 0 | 0 | 0 | 0 | 0 | 109.7 | C8 R12 L14 V16 | C8-A10 PolarHBondContact O-N 2.91Å; C8-A10 VanDerWaalsContact O-N 3.12Å; A10-R12 PolarHBondContact O-N 3.47Å; A10-L14 HydrophobicContact CB-CB 4.21Å; A10-L14 WeakPolarHBondContact CB-O 3.18Å; A10-V16 HydrophobicContact CB-CG2 3.97Å |
| 11 | P | 44.2 | Very low | 54.1 | Low | 115 Ų | 115 | 98.1 Ų | 98.1 | 75% | 0.747 | 52% | 0.524 | S | S | * | . | S | Bend | trans | -64.9 | 124.8 | -174.6 | 24 | -31.4 | 0 | 0 | 0 | 111.9 | F13 L14 | P11-F13 PolarHBondContact O-N 2.93Å; P11-L14 PolarHBondContact O-N 3.31Å |
| 12 | R | 54.6 | Low | 54 | Low | 190 Ų | 190 | 89.2 Ų | 89.2 | 72% | 0.717 | 49% | 0.485 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 33.8 | -33.8 | 170 | -80.1 | -173.8 | 157.4 | -179.1 | -12.1 | 122.4 | A10 G67 | A10-R12 PolarHBondContact O-N 3.47Å; R12-G67 PolarHBondContact NH1-O 3.21Å; R12-G67 PolarHBondContact NH2-O 2.89Å |
| 13 | F | 53.8 | Low | 53.9 | Low | 155 Ų | 155 | 91 Ų | 91 | 68% | 0.68 | 48% | 0.482 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -129.2 | 0.1 | -176.4 | -58.1 | -72.7 | 0 | 0 | 0 | 113.9 | P11 | P11-F13 PolarHBondContact O-N 2.93Š|
| 14 | L | 43.5 | Very low | 53.7 | Low | 64 Ų | 64 | 87.6 Ų | 87.6 | 34% | 0.335 | 48% | 0.483 | S | S | . | . | | | trans | -114.7 | 104.1 | -173 | -141.1 | 151.9 | 0 | 0 | 0 | 109.6 | A10 P11 V16 T100 | A10-L14 HydrophobicContact CB-CB 4.21Å; A10-L14 WeakPolarHBondContact CB-O 3.18Å; P11-L14 PolarHBondContact O-N 3.31Å; L14-V16 HydrophobicContact CD2-CG2 3.36Å; L14-T100 HydrophobicContact CD2-CG2 3.68Å |
| 15 | L | 52.7 | Low | 52.9 | Low | 101 Ų | 101 | 95.5 Ų | 95.5 | 53% | 0.529 | 51% | 0.509 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -88.1 | 112.4 | 171 | -161.7 | 102.8 | 0 | 0 | 0 | 107.6 | L7 L17 | L7-L15 HydrophobicContact CD2-CD1 3.79Å; L7-L15 HydrophobicContact CD2-CD2 4.1Å; L7-L15 HydrophobicContact CD2-CG 4.02Å; L15-L17 HydrophobicContact CD2-CD1 4Å; L15-L17 HydrophobicContact CD2-CG 4.49Å |
| 16 | V | 55.9 | Low | 52 | Low | 23 Ų | 23 | 98.6 Ų | 98.6 | 14% | 0.139 | 52% | 0.52 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -100.4 | 111 | 177.2 | -170.3 | 0 | 0 | 0 | 0 | 108.6 | C8 A10 L14 C18 C98 T100 | C8-V16 PolarHBondContact N-O 2.97Å; A10-V16 HydrophobicContact CB-CG2 3.97Å; L14-V16 HydrophobicContact CD2-CG2 3.36Å; V16-C18 VanDerWaalsContact CG1-SG 3.53Å; V16-C98 HydrophobicContact CG1-CB 3.75Å; V16-T100 HydrophobicContact CG1-CG2 4.43Å; V16-T100 HydrophobicContact CG2-CG2 4.26Å |
| 17 | L | 59.3 | Low | 50.8 | Low | 74 Ų | 74 | 98.6 Ų | 98.6 | 39% | 0.387 | 52% | 0.523 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -88.6 | 104.7 | 168.6 | -95.4 | 142.4 | 0 | 0 | 0 | 108 | L5 L15 C98 L99 | L5-L17 HydrophobicContact CD2-CD2 3.57Å; L15-L17 HydrophobicContact CD2-CD1 4Å; L15-L17 HydrophobicContact CD2-CG 4.49Å; L17-C98 WeakPolarHBondContact O-CA 3.16Å; L17-L99 PolarHBondContact N-O 2.99Å; L17-L99 PolarHBondContact O-N 3.28Å |
| 18 | C | 61.5 | Low | 49.9 | Very low | 11 Ų | 11 | 99 Ų | 99 | 7% | 0.074 | 53% | 0.533 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -98.8 | 119 | 172.8 | -67.9 | 0 | 0 | 0 | 0 | 109.6 | A6 V16 C98 | A6-C18 PolarHBondContact N-O 3.34Å; A6-C18 PolarHBondContact O-N 3.21Å; V16-C18 VanDerWaalsContact CG1-SG 3.53Å; C18-C98 HydrophobicContact CB-CB 4.29Å; C18-C98 WeakPolarHBondContact CB-SG 3.2Å; C18-C98 WeakPolarHBondContact SG-CB 3.17Å; C18-C98 CovalentContact SG-SG 2.07Å; C18-C98 PolarHBondContact SG-SG 3.43Å |
| 19 | L | 59.2 | Low | 48.8 | Very low | 45 Ų | 45 | 104.4 Ų | 104.4 | 24% | 0.236 | 55% | 0.552 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -84.6 | 110.1 | 167 | -103.3 | 154.4 | 0 | 0 | 0 | 108 | W3 L5 L97 | W3-L19 HydrophobicContact CB-CD2 3.76Å; W3-L19 HydrophobicContact CD2-CD2 3.9Å; W3-L19 HydrophobicContact CE3-CD1 4.21Å; W3-L19 HydrophobicContact CE3-CD2 3.31Å; W3-L19 HydrophobicContact CE3-CG 4.38Å; W3-L19 HydrophobicContact CG-CD2 4.14Å; W3-L19 HydrophobicContact CZ3-CD1 4.27Å; W3-L19 HydrophobicContact CZ3-CD2 4.1Å; L5-L19 HydrophobicContact CD2-CD2 4.43Å; L5-L19 HydrophobicContact CD2-CG 4Å; L19-L97 PolarHBondContact N-O 3.47Å; L19-L97 PolarHBondContact O-N 3.43Å |
| 20 | L | 58.9 | Low | 48.3 | Very low | 76 Ų | 76 | 103.7 Ų | 103.7 | 40% | 0.398 | 55% | 0.548 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -93.6 | 120.7 | 171.8 | -79.9 | 149.7 | 0 | 0 | 0 | 107.7 | G4 A6 S22 A96 | G4-L20 PolarHBondContact O-N 2.07Å; A6-L20 HydrophobicContact CB-CD1 4.24Å; L20-S22 PolarHBondContact O-N 2.7Å; L20-A96 HydrophobicContact CD2-CB 4.46Å |
| 21 | D | 48.2 | Very low | 47 | Very low | 121 Ų | 121 | 109.6 Ų | 109.6 | 65% | 0.647 | 57% | 0.573 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -63.7 | 105.4 | 166.6 | -154.2 | -31.5 | 0 | 0 | 0 | 106.9 | F23 | D21-F23 PolarHBondContact O-N 3.37Å |
| 22 | S | 47.9 | Very low | 46.5 | Very low | 45 Ų | 45 | 109.4 Ų | 109.4 | 32% | 0.315 | 57% | 0.571 | S | S | . | * | | | trans | -62.3 | 105.5 | -168.4 | -49 | 0 | 0 | 0 | 0 | 109.4 | T2 G4 L20 | T2-S22 WeakPolarHBondContact O-CB 3.34Å; T2-S22 PolarHBondContact O-OG 3.42Å; G4-S22 PolarHBondContact N-OG 3.26Å; L20-S22 PolarHBondContact O-N 2.7Å |
| 23 | F | 46.1 | Very low | 46.2 | Very low | 155 Ų | 155 | 106.8 Ų | 106.8 | 68% | 0.68 | 58% | 0.577 | S | S | * | * | | | trans | -57.4 | 130.9 | 159.2 | -89.3 | -94.6 | 0 | 0 | 0 | 107.6 | D21 F25 R95 | D21-F23 PolarHBondContact O-N 3.37Å; F23-F25 PolarHBondContact O-N 3.26Å; F23-R95 VanDerWaalsContact CZ-NH1 3.33Å |
| 24 | P | 41.5 | Very low | 45.6 | Very low | 106 Ų | 106 | 108.3 Ų | 108.3 | 69% | 0.688 | 59% | 0.586 | S | S | * | * | | | trans | -61.3 | 108.4 | 173.2 | 25.6 | -31.4 | 0 | 0 | 0 | 107.3 | Q26 | P24-Q26 PolarHBondContact O-N 2.69Š|
| 25 | F | 42.3 | Very low | 45.1 | Very low | 199 Ų | 199 | 110.6 Ų | 110.6 | 87% | 0.873 | 61% | 0.607 | S | S | * | * | | | trans | -68.2 | 85.8 | 171.3 | -170.7 | -95.7 | 0 | 0 | 0 | 107.3 | F23 G27 | F23-F25 PolarHBondContact O-N 3.26Å; F25-G27 PolarHBondContact O-N 2.93Å |
| 26 | Q | 36.8 | Very low | 44.3 | Very low | 189 Ų | 189 | 113.7 Ų | 113.7 | 88% | 0.883 | 62% | 0.624 | S | S | * | * | | | trans | -75.1 | 76.3 | 163.9 | -74.6 | -172.5 | -3.8 | 0 | 0 | 107.9 | P24 | P24-Q26 PolarHBondContact O-N 2.69Š|
| 27 | G | 38.4 | Very low | 43.2 | Very low | 33 Ų | 33 | 122.1 Ų | 122.1 | 34% | 0.34 | 66% | 0.659 | S | S | . | * | | | trans | -101 | 143.2 | 164.2 | 0 | 0 | 0 | 0 | 0 | 109.3 | F25 Q29 | F25-G27 PolarHBondContact O-N 2.93Å; G27-Q29 PolarHBondContact O-N 2.9Å |
| 28 | P | 37.6 | Very low | 41.9 | Very low | 136 Ų | 136 | 128.8 Ų | 128.8 | 88% | 0.883 | 68% | 0.679 | S | S | * | * | | | trans | -62.4 | 136.1 | -179.2 | 25.3 | -31.4 | 0 | 0 | 0 | 110.7 | | |
| 29 | Q | 34.7 | Very low | 40.4 | Very low | 180 Ų | 180 | 136.3 Ų | 136.3 | 84% | 0.841 | 72% | 0.717 | S | S | * | * | | | trans | -32.8 | 147.3 | 176.7 | -156.5 | 166.3 | 16.5 | 0 | 0 | 115.8 | G27 | G27-Q29 PolarHBondContact O-N 2.9Š|
| 30 | P | 39.4 | Very low | 39.1 | Very low | 122 Ų | 122 | 143.2 Ų | 143.2 | 79% | 0.792 | 74% | 0.741 | S | S | * | * | | | trans | -80.6 | 134 | -178.5 | 32.7 | -31.9 | 0 | 0 | 0 | 111.5 | | |
| 31 | L | 29.7 | Very low | 38 | Very low | 162 Ų | 162 | 144.7 Ų | 144.7 | 85% | 0.848 | 76% | 0.755 | S | S | * | * | | | trans | -139 | 153.9 | 163.2 | -83 | 164.3 | 0 | 0 | 0 | 107.5 | | |
| 32 | P | 34.9 | Very low | 37.4 | Very low | 110 Ų | 110 | 150 Ų | 150 | 71% | 0.714 | 77% | 0.765 | S | S | * | * | | | | -113 | 168.2 | -57.5 | 23.3 | -4.6 | 0 | 0 | 0 | 110.5 | Q34 | P32-Q34 PolarHBondContact O-N 3.04Š|
| 33 | T | 47.1 | Very low | 36.7 | Very low | 135 Ų | 135 | 155.2 Ų | 155.2 | 83% | 0.828 | 79% | 0.789 | S | S | * | * | | | trans | -34.9 | 117.1 | 159.9 | 2.2 | 0 | 0 | 0 | 0 | 112.9 | | |
| 34 | Q | 42 | Very low | 36.1 | Very low | 187 Ų | 187 | 156.1 Ų | 156.1 | 87% | 0.874 | 80% | 0.795 | S | S | * | * | | | trans | 156.4 | 95.1 | 140.7 | -86.2 | 175.5 | 21.6 | 0 | 0 | 111.2 | P32 | P32-Q34 PolarHBondContact O-N 3.04Š|
| 35 | S | 34 | Very low | 35.4 | Very low | 112 Ų | 112 | 155.4 Ų | 155.4 | 78% | 0.783 | 79% | 0.792 | S | S | * | * | | | trans | 168.1 | 59.7 | 143.5 | 44 | 0 | 0 | 0 | 0 | 110.4 | F37 | S35-F37 PolarHBondContact O-N 2.95Š|
| 36 | L | 35.3 | Very low | 34.9 | Very low | 166 Ų | 166 | 153.2 Ų | 153.2 | 87% | 0.869 | 79% | 0.789 | S | S | * | * | | | trans | -73.5 | 79.7 | 160.4 | -94.5 | 155.6 | 0 | 0 | 0 | 108.1 | | |
| 37 | F | 32.3 | Very low | 34.6 | Very low | 201 Ų | 201 | 152.9 Ų | 152.9 | 88% | 0.882 | 79% | 0.788 | S | S | * | * | | | trans | -79 | 124 | 160.7 | -111.9 | -90.8 | 0 | 0 | 0 | 108.3 | S35 L39 | S35-F37 PolarHBondContact O-N 2.95Å; F37-L39 PolarHBondContact O-N 3.45Å; F37-L39 VanDerWaalsContact O-N 3.16Å |
| 38 | W | 33.3 | Very low | 34.1 | Very low | 213 Ų | 213 | 158.6 Ų | 158.6 | 81% | 0.807 | 81% | 0.809 | S | S | * | * | | | trans | -68 | 104.2 | -167.8 | -74.3 | 50.7 | 0 | 0 | 0 | 112.2 | R40 | W38-R40 HydrophobicContact CE3-CG 4.25Å; W38-R40 PolarHBondContact O-N 2.93Å |
| 39 | L | 28.7 | Very low | 33.7 | Very low | 169 Ų | 169 | 161.5 Ų | 161.5 | 89% | 0.885 | 80% | 0.803 | S | S | * | * | | | trans | -88.1 | 90.9 | 152.7 | -96 | 154.6 | 0 | 0 | 0 | 107.4 | F37 P41 | F37-L39 PolarHBondContact O-N 3.45Å; F37-L39 VanDerWaalsContact O-N 3.16Å; L39-P41 WeakPolarHBondContact O-CD 3.19Å |
| 40 | R | 32.2 | Very low | 33.5 | Very low | 191 Ų | 191 | 157.4 Ų | 157.4 | 72% | 0.721 | 80% | 0.8 | S | S | * | * | | | trans | -56.1 | 119.7 | 168.2 | -78.6 | -173.9 | 174.1 | 176.3 | -1.3 | 109.4 | W38 R42 | W38-R40 HydrophobicContact CE3-CG 4.25Å; W38-R40 PolarHBondContact O-N 2.93Å; R40-R42 PolarHBondContact O-N 3.27Å |
| 41 | P | 36.7 | Very low | 33 | Very low | 107 Ų | 107 | 159.2 Ų | 159.2 | 70% | 0.695 | 80% | 0.796 | S | S | * | * | | | trans | -87.3 | 100.7 | 151.3 | 15.1 | 5.2 | 0 | 0 | 0 | 106.1 | L39 L43 | L39-P41 WeakPolarHBondContact O-CD 3.19Å; P41-L43 PolarHBondContact O-N 3.26Å |
| 42 | R | 34.3 | Very low | 33.1 | Very low | 231 Ų | 231 | 159.9 Ų | 159.9 | 87% | 0.872 | 80% | 0.799 | S | S | * | * | | | trans | -74.2 | 68.8 | 166.3 | -153.4 | -175.7 | -162.2 | -168 | 5 | 107.7 | R40 | R40-R42 PolarHBondContact O-N 3.27Š|
| 43 | L | 33.8 | Very low | 32.7 | Very low | 155 Ų | 155 | 159.9 Ų | 159.9 | 81% | 0.812 | 80% | 0.802 | S | S | * | * | | | trans | -95.1 | 106.2 | 167 | -89.8 | 160.8 | 0 | 0 | 0 | 107 | P41 S45 | P41-L43 PolarHBondContact O-N 3.26Å; L43-S45 PolarHBondContact O-N 3.37Å |
| 44 | H | 32.7 | Very low | 32.2 | Very low | 175 Ų | 175 | 158 Ų | 158 | 81% | 0.81 | 80% | 0.8 | S | S | * | * | | | trans | -46.8 | 107.5 | 165.1 | -123.3 | 84.4 | 0 | 0 | 0 | 108.7 | L46 | H44-L46 PolarHBondContact O-N 3.49Š|
| 45 | S | 27.7 | Very low | 31.5 | Very low | 90 Ų | 90 | 157.3 Ų | 157.3 | 63% | 0.629 | 80% | 0.797 | S | S | * | * | | | | 32.5 | 72.3 | 123.4 | 172.2 | 0 | 0 | 0 | 0 | 115.2 | L43 | L43-S45 PolarHBondContact O-N 3.37Š|
| 46 | L | 30.5 | Very low | 31.6 | Very low | 154 Ų | 154 | 155.9 Ų | 155.9 | 81% | 0.806 | 79% | 0.786 | S | S | * | * | | | trans | -102.2 | 92.2 | 143.5 | -107.8 | 125 | 0 | 0 | 0 | 105.6 | H44 L48 | H44-L46 PolarHBondContact O-N 3.49Å; L46-L48 PolarHBondContact O-N 3.12Å |
| 47 | Q | 30.4 | Very low | 31.7 | Very low | 182 Ų | 182 | 154.5 Ų | 154.5 | 85% | 0.85 | 79% | 0.785 | S | S | * | * | | | trans | -66.8 | 82.6 | 171.1 | -75.4 | -174.5 | -30.8 | 0 | 0 | 109.1 | R49 | Q47-R49 VanDerWaalsContact C-N 3.29Å; Q47-R49 PolarHBondContact O-N 2.83Å; Q47-R49 VanDerWaalsContact O-N 3.17Å |
| 48 | L | 28.7 | Very low | 31.8 | Very low | 152 Ų | 152 | 148.5 Ų | 148.5 | 80% | 0.796 | 78% | 0.78 | S | S | * | * | | | trans | -83.4 | 85.4 | 162.1 | -86.2 | 156.3 | 0 | 0 | 0 | 107.4 | L46 A50 | L46-L48 PolarHBondContact O-N 3.12Å; L48-A50 PolarHBondContact O-N 3.1Å |
| 49 | R | 29 | Very low | 32 | Very low | 197 Ų | 197 | 148.1 Ų | 148.1 | 74% | 0.743 | 78% | 0.784 | S | S | * | * | | | trans | -61.6 | 100.7 | 167.2 | -172.2 | -177.1 | -93.3 | 177.7 | -11.7 | 107 | Q47 F51 | Q47-R49 VanDerWaalsContact C-N 3.29Å; Q47-R49 PolarHBondContact O-N 2.83Å; Q47-R49 VanDerWaalsContact O-N 3.17Å; R49-F51 VanDerWaalsContact C-N 3.3Å; R49-F51 HydrophobicContact CB-CD2 4.4Å; R49-F51 HydrophobicContact CB-CE2 4.42Å; R49-F51 HydrophobicContact CG-CD2 3.86Å; R49-F51 HydrophobicContact CG-CE2 3.76Å; R49-F51 HydrophobicContact CG-CZ 4.31Å; R49-F51 PolarHBondContact O-N 2.77Å |
| 50 | A | 30 | Very low | 32.4 | Very low | 95 Ų | 95 | 148.8 Ų | 148.8 | 79% | 0.785 | 79% | 0.788 | S | S | * | * | | | trans | -68.3 | 91.3 | 169.6 | 0 | 0 | 0 | 0 | 0 | 108.1 | L48 L52 | L48-A50 PolarHBondContact O-N 3.1Å; A50-L52 PolarHBondContact O-N 3.38Å |
| 51 | F | 30.2 | Very low | 32.3 | Very low | 159 Ų | 159 | 142.6 Ų | 142.6 | 70% | 0.697 | 78% | 0.783 | S | S | * | * | | | trans | -72.5 | 105.5 | 165.1 | -83.9 | -80.9 | 0 | 0 | 0 | 107.7 | R49 S53 | R49-F51 VanDerWaalsContact C-N 3.3Å; R49-F51 HydrophobicContact CB-CD2 4.4Å; R49-F51 HydrophobicContact CB-CE2 4.42Å; R49-F51 HydrophobicContact CG-CD2 3.86Å; R49-F51 HydrophobicContact CG-CE2 3.76Å; R49-F51 HydrophobicContact CG-CZ 4.31Å; R49-F51 PolarHBondContact O-N 2.77Å; F51-S53 PolarHBondContact O-N 2.57Å; F51-S53 VanDerWaalsContact O-N 3.15Å |
| 52 | L | 30.7 | Very low | 32.1 | Very low | 177 Ų | 177 | 141.6 Ų | 141.6 | 93% | 0.927 | 79% | 0.792 | S | S | * | * | | | trans | -62.8 | 105.5 | 156.2 | -79.7 | 156.3 | 0 | 0 | 0 | 107 | A50 | A50-L52 PolarHBondContact O-N 3.38Š|
| 53 | S | 27.8 | Very low | 32.1 | Very low | 109 Ų | 109 | 137 Ų | 137 | 76% | 0.762 | 79% | 0.789 | S | S | * | * | | | trans | -123.2 | 101.3 | 160.2 | -166.3 | 0 | 0 | 0 | 0 | 106.8 | F51 E55 | F51-S53 PolarHBondContact O-N 2.57Å; F51-S53 VanDerWaalsContact O-N 3.15Å; S53-E55 PolarHBondContact O-N 3Å |
| 54 | A | 35.3 | Very low | 32 | Very low | 95 Ų | 95 | 140.5 Ų | 140.5 | 79% | 0.785 | 79% | 0.792 | S | S | * | * | | | trans | -79.7 | 104.1 | 162 | 0 | 0 | 0 | 0 | 0 | 106.4 | | |
| 55 | E | 28.4 | Very low | 32 | Very low | 174 Ų | 174 | 139 Ų | 139 | 81% | 0.813 | 79% | 0.789 | S | S | * | * | | | trans | -158.8 | 132.7 | 144.3 | -132.6 | 176.8 | 104.7 | 0 | 0 | 112.8 | S53 | S53-E55 PolarHBondContact O-N 3Š|
| 56 | S | 34.7 | Very low | 32.1 | Very low | 81 Ų | 81 | 141.1 Ų | 141.1 | 57% | 0.566 | 79% | 0.793 | S | S | * | * | | | trans | 21.4 | 133.4 | 151.7 | 76.6 | 0 | 0 | 0 | 0 | 121.8 | | |
| 57 | T | 37.4 | Very low | 32.2 | Very low | 138 Ų | 138 | 135.6 Ų | 135.6 | 85% | 0.847 | 77% | 0.773 | S | S | * | * | | | trans | 70.4 | 124.5 | 139.7 | 44.2 | 0 | 0 | 0 | 0 | 120.2 | | |
| 58 | G | 34.4 | Very low | 32.3 | Very low | 75 Ų | 75 | 133.3 Ų | 133.3 | 77% | 0.773 | 77% | 0.766 | S | S | * | * | | | trans | 104.6 | 111 | 141.3 | 0 | 0 | 0 | 0 | 0 | 116.3 | | |
| 59 | K | 39.3 | Very low | 32.4 | Very low | 205 Ų | 205 | 134 Ų | 134 | 89% | 0.891 | 76% | 0.763 | S | S | * | * | | | trans | 2.2 | 139.3 | 154.7 | -71.1 | 176 | 174.3 | 176.4 | 0 | 119.2 | | |
| 60 | L | 36.2 | Very low | 32.5 | Very low | 183 Ų | 183 | 132.3 Ų | 132.3 | 96% | 0.958 | 76% | 0.763 | S | S | * | * | | | trans | 127.4 | 143 | 152 | -74.2 | 154.4 | 0 | 0 | 0 | 108.9 | | |
| 61 | G | 30.1 | Very low | 32.8 | Very low | 61 Ų | 61 | 137.4 Ų | 137.4 | 63% | 0.629 | 77% | 0.768 | S | S | * | * | | | cis | 177.9 | 142.2 | 3.8 | 0 | 0 | 0 | 0 | 0 | 104.4 | | |
| 62 | G | 32.4 | Very low | 32.9 | Very low | 86 Ų | 86 | 139.1 Ų | 139.1 | 89% | 0.887 | 78% | 0.778 | S | S | * | * | | | trans | -64.5 | 145.1 | -169.8 | 0 | 0 | 0 | 0 | 0 | 114.1 | | |
| 63 | V | 34.5 | Very low | 33 | Very low | 133 Ų | 133 | 138.4 Ų | 138.4 | 81% | 0.806 | 77% | 0.77 | S | S | * | * | | | trans | -124.3 | 112.4 | 167 | -179.9 | 0 | 0 | 0 | 0 | 107.7 | | |
| 64 | R | 31 | Very low | 33.2 | Very low | 229 Ų | 229 | 141.2 Ų | 141.2 | 86% | 0.864 | 78% | 0.776 | S | S | * | * | | | trans | -84 | 136.1 | 169.8 | -82.8 | -173.1 | 172 | -173 | -0.7 | 109.3 | | |
| 65 | L | 33.5 | Very low | 33.2 | Very low | 143 Ų | 143 | 140.9 Ų | 140.9 | 75% | 0.749 | 77% | 0.768 | S | S | * | * | | | trans | -122 | 106.6 | 162.4 | -76 | 169.1 | 0 | 0 | 0 | 108.6 | | |
| 66 | D | 30.5 | Very low | 33.4 | Very low | 135 Ų | 135 | 142.8 Ų | 142.8 | 72% | 0.722 | 77% | 0.774 | S | S | * | * | | | trans | -78.5 | 137.4 | 167.5 | -107.1 | -60.4 | 0 | 0 | 0 | 109.5 | | |
| 67 | G | 31.8 | Very low | 33.3 | Very low | 38 Ų | 38 | 149.2 Ų | 149.2 | 39% | 0.392 | 79% | 0.786 | S | S | . | * | | | trans | -161.2 | 83.1 | 179.1 | 0 | 0 | 0 | 0 | 0 | 112.1 | R12 | R12-G67 PolarHBondContact NH1-O 3.21Å; R12-G67 PolarHBondContact NH2-O 2.89Å |
| 68 | I | 31.4 | Very low | 33.7 | Very low | 135 Ų | 135 | 147.8 Ų | 147.8 | 69% | 0.692 | 78% | 0.779 | S | S | * | * | | | trans | -74.1 | 167.5 | 170.7 | -56.1 | 170.8 | 0 | 0 | 0 | 109.4 | | |
| 69 | F | 32.2 | Very low | 33.8 | Very low | 166 Ų | 166 | 152 Ų | 152 | 73% | 0.728 | 78% | 0.783 | S | S | * | * | | | trans | 96.9 | 136.8 | 170.6 | -82.3 | -106.1 | 0 | 0 | 0 | 116.2 | | |
| 70 | Q | 29.5 | Very low | 33.7 | Very low | 162 Ų | 162 | 149.5 Ų | 149.5 | 76% | 0.757 | 78% | 0.778 | S | S | * | * | | | cis | -161.3 | 150.7 | 1.5 | -153.2 | 174.4 | 25 | 0 | 0 | 107.8 | | |
| 71 | K | 38.3 | Very low | 33.9 | Very low | 202 Ų | 202 | 146.3 Ų | 146.3 | 88% | 0.878 | 77% | 0.769 | S | S | * | * | | | trans | -70.7 | 141.8 | 168.3 | -90 | 176.2 | 171.1 | 175.7 | 0 | 110.5 | | |
| 72 | Q | 32.2 | Very low | 34.4 | Very low | 195 Ų | 195 | 147.6 Ų | 147.6 | 91% | 0.911 | 77% | 0.773 | S | S | * | * | | | trans | -150.8 | 132.3 | 141.9 | -125.3 | 177.5 | 2.9 | 0 | 0 | 112.3 | | |
| 73 | H | 31.6 | Very low | 34.7 | Very low | 162 Ų | 162 | 152.9 Ų | 152.9 | 75% | 0.75 | 77% | 0.772 | S | S | * | * | | | trans | -61.1 | 143.2 | 168.2 | -107.1 | -111.8 | 0 | 0 | 0 | 110 | | |
| 74 | D | 32.8 | Very low | 34.9 | Very low | 167 Ų | 167 | 154.5 Ų | 154.5 | 89% | 0.893 | 77% | 0.768 | S | S | * | * | | | | -159.4 | 138.5 | 127.8 | -113.3 | -42.9 | 0 | 0 | 0 | 113.1 | | |
| 75 | S | 35.1 | Very low | 35.1 | Very low | 88 Ų | 88 | 149 Ų | 149 | 62% | 0.615 | 76% | 0.76 | S | S | * | * | | | trans | -93.5 | 121.4 | -170.7 | -65.6 | 0 | 0 | 0 | 0 | 110.2 | | |
| 76 | F | 32.4 | Very low | 35 | Very low | 215 Ų | 215 | 150.7 Ų | 150.7 | 94% | 0.943 | 76% | 0.761 | S | S | * | * | | | trans | -151.1 | 123 | 157.4 | -118.8 | -89.1 | 0 | 0 | 0 | 111.4 | | |
| 77 | R | 31.7 | Very low | 35.3 | Very low | 215 Ų | 215 | 152.5 Ų | 152.5 | 81% | 0.811 | 76% | 0.762 | S | S | * | * | | | trans | -151.8 | 165.7 | 165.5 | -88.2 | -159.7 | -166.2 | -162.4 | 13.8 | 106.3 | | |
| 78 | P | 47.3 | Very low | 35.3 | Very low | 109 Ų | 109 | 154.3 Ų | 154.3 | 71% | 0.708 | 77% | 0.769 | S | S | * | * | | | cis | -137 | 168.9 | -3 | 27.7 | -5.5 | 0 | 0 | 0 | 114.1 | | |
| 79 | L | 35.2 | Very low | 35.9 | Very low | 163 Ų | 163 | 156.1 Ų | 156.1 | 85% | 0.853 | 77% | 0.774 | S | S | * | * | | | trans | -154.4 | 102.2 | 150.8 | -108.1 | 133.6 | 0 | 0 | 0 | 111.5 | | |
| 80 | L | 37.2 | Very low | 36.2 | Very low | 153 Ų | 153 | 156.4 Ų | 156.4 | 80% | 0.801 | 78% | 0.777 | S | S | * | * | | | trans | 60.6 | 156.9 | 152.5 | -69.1 | 170.3 | 0 | 0 | 0 | 120.6 | A82 | L80-A82 PolarHBondContact O-N 2.8Š|
| 81 | P | 40.3 | Very low | 36.9 | Very low | 116 Ų | 116 | 152.7 Ų | 152.7 | 75% | 0.753 | 77% | 0.769 | S | S | * | * | | | trans | -93.3 | 97 | -134.8 | 35.5 | -33.8 | 0 | 0 | 0 | 112.4 | K83 | P81-K83 PolarHBondContact O-N 2.84Š|
| 82 | A | 40.9 | Very low | 37.3 | Very low | 87 Ų | 87 | 148.2 Ų | 148.2 | 72% | 0.719 | 75% | 0.754 | S | S | * | * | | | trans | -64.6 | 108.2 | 154.3 | 0 | 0 | 0 | 0 | 0 | 107.5 | L80 K84 | L80-A82 PolarHBondContact O-N 2.8Å; A82-K84 VanDerWaalsContact C-N 3.26Å; A82-K84 PolarHBondContact O-N 2.83Å |
| 83 | K | 40 | Very low | 38.1 | Very low | 197 Ų | 197 | 148 Ų | 148 | 86% | 0.857 | 75% | 0.75 | S | S | * | * | | | trans | -48 | 97.4 | 161.9 | -88 | 178.3 | 175.4 | 175.7 | 0 | 107.1 | P81 V85 | P81-K83 PolarHBondContact O-N 2.84Å; K83-V85 PolarHBondContact O-N 2.74Å |
| 84 | K | 38.4 | Very low | 39 | Very low | 167 Ų | 167 | 149.5 Ų | 149.5 | 73% | 0.726 | 75% | 0.754 | S | S | * | * | | | trans | -68.5 | 89 | 171.6 | -77.9 | -172.8 | 178.8 | -173.6 | 0 | 106.3 | A82 K86 | A82-K84 VanDerWaalsContact C-N 3.26Å; A82-K84 PolarHBondContact O-N 2.83Å; K84-K86 PolarHBondContact O-N 3.49Å |
| 85 | V | 33.7 | Very low | 40.1 | Very low | 115 Ų | 115 | 149.3 Ų | 149.3 | 70% | 0.697 | 74% | 0.741 | S | S | * | * | | | trans | -64.6 | 92.2 | 156.1 | -176 | 0 | 0 | 0 | 0 | 104.8 | K83 K87 | K83-V85 PolarHBondContact O-N 2.74Å; V85-K87 HydrophobicContact CG1-CG 4.12Å; V85-K87 PolarHBondContact O-N 3.15Å |
| 86 | K | 31.8 | Very low | 41.1 | Very low | 178 Ų | 178 | 146.3 Ų | 146.3 | 77% | 0.774 | 72% | 0.722 | S | S | * | * | | | trans | -61.9 | 86.6 | 164.1 | -90.7 | -178.7 | 173.6 | 178.4 | 0 | 105.8 | K84 S88 | K84-K86 PolarHBondContact O-N 3.49Å; K86-S88 PolarHBondContact O-N 2.83Å; K86-S88 PolarHBondContact O-OG 3.02Å |
| 87 | K | 36.9 | Very low | 42.6 | Very low | 172 Ų | 172 | 141.6 Ų | 141.6 | 75% | 0.748 | 71% | 0.706 | S | S | * | * | | | trans | -67.2 | 77.4 | 154.9 | -74.7 | -172.2 | 179.1 | 179.4 | 0 | 106.2 | V85 H89 | V85-K87 HydrophobicContact CG1-CG 4.12Å; V85-K87 PolarHBondContact O-N 3.15Å; K87-H89 VanDerWaalsContact C-N 3.29Å; K87-H89 PolarHBondContact O-N 3.05Å; K87-H89 VanDerWaalsContact O-N 3.1Å |
| 88 | S | 31.7 | Very low | 43.9 | Very low | 76 Ų | 76 | 134.1 Ų | 134.1 | 53% | 0.531 | 69% | 0.686 | S | S | . | * | | | trans | -72.7 | 96.9 | 165.2 | 30.1 | 0 | 0 | 0 | 0 | 104.4 | K86 H90 | K86-S88 PolarHBondContact O-N 2.83Å; K86-S88 PolarHBondContact O-OG 3.02Å; S88-H90 VanDerWaalsContact C-N 3.26Å; S88-H90 PolarHBondContact O-N 3.22Å; S88-H90 PolarHBondContact O-ND1 3.21Å |
| 89 | H | 44.5 | Very low | 44.6 | Very low | 174 Ų | 174 | 133.7 Ų | 133.7 | 81% | 0.806 | 68% | 0.677 | S | S | * | * | | | trans | -58.7 | 98.7 | 167.5 | -77.9 | -89.1 | 0 | 0 | 0 | 106.6 | K87 C91 | K87-H89 VanDerWaalsContact C-N 3.29Å; K87-H89 PolarHBondContact O-N 3.05Å; K87-H89 VanDerWaalsContact O-N 3.1Å; H89-C91 VanDerWaalsContact C-N 3.3Å; H89-C91 PolarHBondContact O-N 2.94Å |
| 90 | H | 38.7 | Very low | 46 | Very low | 171 Ų | 171 | 129.8 Ų | 129.8 | 79% | 0.792 | 66% | 0.66 | S | S | * | * | | | trans | -66.4 | 97.5 | 168.4 | -89 | 64.9 | 0 | 0 | 0 | 106.3 | S88 N92 | S88-H90 VanDerWaalsContact C-N 3.26Å; S88-H90 PolarHBondContact O-N 3.22Å; S88-H90 PolarHBondContact O-ND1 3.21Å; H90-N92 PolarHBondContact O-N 2.99Å |
| 91 | C | 44.8 | Very low | 46.6 | Very low | 85 Ų | 85 | 132.9 Ų | 132.9 | 57% | 0.574 | 66% | 0.661 | S | S | * | * | | | trans | -68.7 | 101.9 | 165.4 | -171.4 | 0 | 0 | 0 | 0 | 106.6 | H89 K93 | H89-C91 VanDerWaalsContact C-N 3.3Å; H89-C91 PolarHBondContact O-N 2.94Å; C91-K93 VanDerWaalsContact C-N 3.33Å; C91-K93 PolarHBondContact O-N 3.17Å |
| 92 | N | 46.4 | Very low | 47.2 | Very low | 107 Ų | 107 | 138.9 Ų | 138.9 | 57% | 0.572 | 68% | 0.679 | S | S | * | * | | | trans | -69 | 94.9 | 173.1 | -170.1 | -15.1 | 0 | 0 | 0 | 107.9 | H90 K94 R95 | H90-N92 PolarHBondContact O-N 2.99Å; N92-K94 PolarHBondContact O-N 3.06Å; N92-K94 PolarHBondContact OD1-N 3Å; N92-R95 PolarHBondContact O-N 2.86Å |
| 93 | K | 49.1 | Very low | 47.5 | Very low | 192 Ų | 192 | 141.5 Ų | 141.5 | 84% | 0.835 | 68% | 0.677 | S | S | * | * | G | 310 helix | trans | -54.8 | -15.4 | -176.6 | -73.3 | -175.1 | 177.6 | -178 | 0 | 114.3 | C91 R95 | C91-K93 VanDerWaalsContact C-N 3.33Å; C91-K93 PolarHBondContact O-N 3.17Å; K93-R95 VanDerWaalsContact C-N 3.33Å; K93-R95 PolarHBondContact O-N 2.87Å |
| 94 | K | 50.9 | Low | 47.9 | Very low | 192 Ų | 192 | 138.5 Ų | 138.5 | 84% | 0.835 | 67% | 0.668 | S | S | * | * | G | 310 helix | trans | -78.9 | -8.6 | -177.2 | -64.4 | -171.5 | 175.2 | -175.2 | 0 | 114.5 | N92 | N92-K94 PolarHBondContact O-N 3.06Å; N92-K94 PolarHBondContact OD1-N 3Å |
| 95 | R | 55.6 | Low | 48.4 | Very low | 164 Ų | 164 | 136.9 Ų | 136.9 | 62% | 0.619 | 66% | 0.664 | S | S | * | * | G | 310 helix | trans | -135.8 | 23.6 | -175.9 | -66.4 | -170.4 | 180 | -177 | 0.1 | 115 | F23 N92 K93 | F23-R95 VanDerWaalsContact CZ-NH1 3.33Å; N92-R95 PolarHBondContact O-N 2.86Å; K93-R95 VanDerWaalsContact C-N 3.33Å; K93-R95 PolarHBondContact O-N 2.87Å |
| 96 | A | 55.8 | Low | 49.2 | Very low | 24 Ų | 24 | 138.2 Ų | 138.2 | 20% | 0.198 | 66% | 0.662 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -115.1 | 119 | 172.6 | 0 | 0 | 0 | 0 | 0 | 108.5 | L20 C98 | L20-A96 HydrophobicContact CD2-CB 4.46Å; A96-C98 PolarHBondContact O-N 3.16Å |
| 97 | L | 62.9 | Low | 50.3 | Low | 117 Ų | 117 | 135.8 Ų | 135.8 | 61% | 0.613 | 66% | 0.655 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -81.3 | 102.7 | 165.5 | -165.1 | 90.8 | 0 | 0 | 0 | 106.1 | L19 | L19-L97 PolarHBondContact N-O 3.47Å; L19-L97 PolarHBondContact O-N 3.43Å |
| 98 | C | 60.2 | Low | 51.2 | Low | 58 Ų | 58 | 133.3 Ų | 133.3 | 39% | 0.392 | 65% | 0.649 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -100.6 | 116.7 | 176.1 | -61.1 | 0 | 0 | 0 | 0 | 108.6 | V16 L17 C18 A96 | V16-C98 HydrophobicContact CG1-CB 3.75Å; L17-C98 WeakPolarHBondContact O-CA 3.16Å; C18-C98 HydrophobicContact CB-CB 4.29Å; C18-C98 WeakPolarHBondContact CB-SG 3.2Å; C18-C98 WeakPolarHBondContact SG-CB 3.17Å; C18-C98 CovalentContact SG-SG 2.07Å; C18-C98 PolarHBondContact SG-SG 3.43Å; A96-C98 PolarHBondContact O-N 3.16Å |
| 99 | L | 62.4 | Low | 52.6 | Low | 99 Ų | 99 | 137.4 Ų | 137.4 | 52% | 0.518 | 66% | 0.658 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -91.5 | 123.4 | 171.5 | -68.9 | 171.5 | 0 | 0 | 0 | 108 | L17 | L17-L99 PolarHBondContact N-O 2.99Å; L17-L99 PolarHBondContact O-N 3.28Å |
| 100 | T | 63.1 | Low | 53.3 | Low | 82 Ų | 82 | 134.6 Ų | 134.6 | 50% | 0.503 | 65% | 0.646 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -103.3 | 119.7 | 170.8 | 55.8 | 0 | 0 | 0 | 0 | 107.8 | L14 V16 | L14-T100 HydrophobicContact CD2-CG2 3.68Å; V16-T100 HydrophobicContact CG1-CG2 4.43Å; V16-T100 HydrophobicContact CG2-CG2 4.26Å |
| 101 | W | 51 | Low | 54.5 | Low | 218 Ų | 218 | 131.6 Ų | 131.6 | 83% | 0.826 | 63% | 0.634 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -97.1 | 120.6 | 164.3 | -78.2 | 7.7 | 0 | 0 | 0 | 107.5 | | |
| 102 | Q | 51.5 | Low | 55.4 | Low | 241 Ų | 241 | 135.8 Ų | 135.8 | 100% | 1.126 | 64% | 0.64 | S | S | * | * | | | trans | -91.7 | 0 | 164 | -82 | -170.7 | 25.1 | 0 | 0 | 109.1 | | |