| 1 | M | 56.5 | Low | 60.5 | Low | 224 Ų | 224 | 96.5 Ų | 96.5 | 100% | 1.103 | 57% | 0.572 | S | S | * | * | | | | 0 | 123.8 | 0 | -76.7 | 169.6 | 153.9 | 0 | 0 | 107.8 | | |
| 2 | A | 62.9 | Low | 59.7 | Low | 68 Ų | 68 | 94.9 Ų | 94.9 | 56% | 0.562 | 58% | 0.578 | S | S | * | * | | | trans | -110 | 128.1 | 174.6 | 0 | 0 | 0 | 0 | 0 | 108.4 | T31 V32 | A2-T31 CarbonylContact C-O 3.56Å; A2-T31 VanDerWaalsContact CA-O 3.24Å; A2-T31 WeakPolarHBondContact CA-O 3.43Å; A2-V32 HydrophobicContact CB-CG2 4.32Å |
| 3 | T | 66.5 | Low | 59.1 | Low | 94 Ų | 94 | 91.8 Ų | 91.8 | 58% | 0.577 | 57% | 0.568 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -111 | 120.3 | -179.9 | -49.9 | 0 | 0 | 0 | 0 | 108.7 | T31 | T3-T31 VanDerWaalsContact CB-OG1 3.24Å; T3-T31 WeakPolarHBondContact CB-OG1 3.24Å; T3-T31 PolarHBondContact N-O 3.21Å; T3-T31 PolarHBondContact N-OG1 2.83Å; T3-T31 PolarHBondContact O-N 3.02Å; T3-T31 PolarHBondContact O-OG1 3.06Å |
| 4 | I | 68 | Low | 58.4 | Low | 104 Ų | 104 | 94.2 Ų | 94.2 | 53% | 0.533 | 57% | 0.569 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -107.1 | 115.6 | 178.2 | -58.5 | 171 | 0 | 0 | 0 | 107.7 | T30 | I4-T30 HydrophobicContact CG1-CG2 4.22Å; I4-T30 HydrophobicContact CG2-CG2 4.15Å |
| 5 | G | 66.8 | Low | 57.8 | Low | 36 Ų | 36 | 93 Ų | 93 | 37% | 0.371 | 57% | 0.573 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -105.7 | 120.9 | 170.8 | 0 | 0 | 0 | 0 | 0 | 110.6 | A29 | G5-A29 PolarHBondContact N-O 2.94Å; G5-A29 PolarHBondContact O-N 3.3Å; G5-A29 VanDerWaalsContact O-O 3.05Å |
| 6 | L | 64.4 | Low | 57.5 | Low | 110 Ų | 110 | 93.1 Ų | 93.1 | 58% | 0.576 | 57% | 0.573 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -103.8 | 121.5 | 170.8 | -137.9 | 82.7 | 0 | 0 | 0 | 108.5 | L26 R28 | L6-L26 HydrophobicContact CD2-CD1 4.12Å; L6-L26 HydrophobicContact CG-CD1 4.17Å; L6-R28 HydrophobicContact CD1-CB 3.64Å; L6-R28 HydrophobicContact CD1-CG 3.52Å |
| 7 | S | 57.8 | Low | 57.3 | Low | 76 Ų | 76 | 92.2 Ų | 92.2 | 53% | 0.531 | 59% | 0.586 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -126.8 | 127.6 | 174.4 | -173.4 | 0 | 0 | 0 | 0 | 109.7 | T27 | S7-T27 PolarHBondContact N-O 2.95Å; S7-T27 CarbonylContact O-C 3.55Å; S7-T27 WeakPolarHBondContact O-CA 3.24Å; S7-T27 PolarHBondContact O-N 3.42Å |
| 8 | T | 60.7 | Low | 57 | Low | 95 Ų | 95 | 91.7 Ų | 91.7 | 58% | 0.583 | 60% | 0.602 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -106.3 | 120.6 | 177.9 | -42.2 | 0 | 0 | 0 | 0 | 107.8 | L26 | T8-L26 HydrophobicContact CG2-CD1 4.11Å; T8-L26 VanDerWaalsContact OG1-CD1 3.29Å; T8-L26 WeakPolarHBondContact OG1-CD1 3.28Å |
| 9 | A | 57.4 | Low | 56.7 | Low | 40 Ų | 40 | 96.5 Ų | 96.5 | 33% | 0.331 | 61% | 0.606 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -112.5 | 118.8 | 176.4 | 0 | 0 | 0 | 0 | 0 | 109 | L11 S25 | A9-L11 HydrophobicContact CB-CD1 4.29Å; A9-L11 PolarHBondContact O-N 2.96Å; A9-S25 PolarHBondContact N-O 3.31Å; A9-S25 PolarHBondContact O-N 3.08Å |
| 10 | L | 55.2 | Low | 56.7 | Low | 122 Ų | 122 | 101.7 Ų | 101.7 | 64% | 0.639 | 61% | 0.614 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -80 | 108.6 | 170.6 | -148.8 | 90.3 | 0 | 0 | 0 | 107.3 | K24 | L10-K24 HydrophobicContact CD1-CB 4.31Å; L10-K24 HydrophobicContact CD1-CD 3.72Å; L10-K24 HydrophobicContact CD1-CG 3.55Å |
| 11 | L | 49.7 | Very low | 56.6 | Low | 92 Ų | 92 | 98.8 Ų | 98.8 | 48% | 0.482 | 60% | 0.595 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -87.2 | 136.8 | 169.1 | -92.4 | 83.8 | 0 | 0 | 0 | 108.2 | A9 R23 W42 | A9-L11 HydrophobicContact CB-CD1 4.29Å; A9-L11 PolarHBondContact O-N 2.96Å; L11-R23 PolarHBondContact N-O 3.1Å; L11-W42 HydrophobicContact CD2-CH2 4.22Å; L11-W42 HydrophobicContact CD2-CZ3 4.44Å |
| 12 | A | 50.3 | Low | 56.8 | Low | 78 Ų | 78 | 89.3 Ų | 89.3 | 65% | 0.645 | 55% | 0.552 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -34.6 | 138.7 | -168.9 | 0 | 0 | 0 | 0 | 0 | 115.4 | E14 | A12-E14 PolarHBondContact O-N 2.99Å |
| 13 | A | 51.8 | Low | 56.6 | Low | 54 Ų | 54 | 92.5 Ų | 92.5 | 45% | 0.446 | 55% | 0.55 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -73.2 | 105.9 | 174.2 | 0 | 0 | 0 | 0 | 0 | 109.6 | L21 | A13-L21 WeakPolarHBondContact CA-O 3.48Å |
| 14 | E | 49.7 | Very low | 56.5 | Low | 126 Ų | 126 | 92.2 Ų | 92.2 | 59% | 0.589 | 54% | 0.54 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -86.2 | 126 | 173 | -62.1 | -138.2 | 142.5 | 0 | 0 | 109.8 | A12 V16 L21 | A12-E14 PolarHBondContact O-N 2.99Å; E14-V16 PolarHBondContact O-N 3.24Å; E14-L21 PolarHBondContact N-O 3.07Å; E14-L21 PolarHBondContact O-N 3.24Å |
| 15 | A | 49.8 | Very low | 56.3 | Low | 76 Ų | 76 | 87.5 Ų | 87.5 | 63% | 0.628 | 52% | 0.517 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -85.5 | 104.7 | 173.4 | 0 | 0 | 0 | 0 | 0 | 108.5 | | |
| 16 | V | 53 | Low | 56.2 | Low | 95 Ų | 95 | 88.2 Ų | 88.2 | 58% | 0.576 | 51% | 0.512 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -107.8 | 115.9 | 171.9 | -179.4 | 0 | 0 | 0 | 0 | 107.7 | E14 G18 R19 | E14-V16 PolarHBondContact O-N 3.24Å; V16-G18 PolarHBondContact O-N 2.97Å; V16-R19 PolarHBondContact N-O 2.87Å; V16-R19 PolarHBondContact O-N 2.84Å |
| 17 | G | 53.3 | Low | 56.3 | Low | 77 Ų | 77 | 84.9 Ų | 84.9 | 79% | 0.794 | 50% | 0.496 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 63.9 | 38.3 | 172 | 0 | 0 | 0 | 0 | 0 | 115.5 | R19 | G17-R19 VanDerWaalsContact C-N 3.25Å; G17-R19 PolarHBondContact O-N 3.4Å |
| 18 | G | 52.3 | Low | 56.9 | Low | 84 Ų | 84 | 86.3 Ų | 86.3 | 87% | 0.866 | 49% | 0.49 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 78.4 | 1 | 178.9 | 0 | 0 | 0 | 0 | 0 | 115.1 | V16 | V16-G18 PolarHBondContact O-N 2.97Š|
| 19 | R | 51.3 | Low | 57.3 | Low | 182 Ų | 182 | 83.2 Ų | 83.2 | 69% | 0.687 | 47% | 0.474 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -103.9 | 121.5 | 174.8 | -56.9 | -176.5 | -164.4 | -167.6 | 3.4 | 109.2 | V16 G17 L21 | V16-R19 PolarHBondContact N-O 2.87Å; V16-R19 PolarHBondContact O-N 2.84Å; G17-R19 VanDerWaalsContact C-N 3.25Å; G17-R19 PolarHBondContact O-N 3.4Å; R19-L21 PolarHBondContact O-N 2.9Å; R19-L21 VanDerWaalsContact O-N 3.17Å |
| 20 | R | 56.8 | Low | 57.8 | Low | 200 Ų | 200 | 82.5 Ų | 82.5 | 76% | 0.755 | 47% | 0.465 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -73.1 | 103.8 | 169.9 | -76 | -174.9 | -178.2 | -88.7 | 1.6 | 108.4 | | |
| 21 | L | 54.2 | Low | 58.5 | Low | 41 Ų | 41 | 78.5 Ų | 78.5 | 22% | 0.215 | 45% | 0.446 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -92.2 | 109.2 | 169.6 | -72.7 | 165 | 0 | 0 | 0 | 107.9 | A13 E14 R19 L44 L46 | A13-L21 WeakPolarHBondContact CA-O 3.48Å; E14-L21 PolarHBondContact N-O 3.07Å; E14-L21 PolarHBondContact O-N 3.24Å; R19-L21 PolarHBondContact O-N 2.9Å; R19-L21 VanDerWaalsContact O-N 3.17Å; L21-L44 HydrophobicContact CD2-CD1 4.36Å; L21-L44 HydrophobicContact CD2-CG 4.49Å; L21-L46 HydrophobicContact CD2-CD2 4.24Å; L21-L46 HydrophobicContact CD2-CG 4.1Å |
| 22 | A | 60.5 | Low | 59.5 | Low | 26 Ų | 26 | 77.6 Ų | 77.6 | 22% | 0.215 | 44% | 0.444 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -87.3 | 116.7 | 169.8 | 0 | 0 | 0 | 0 | 0 | 108.4 | C45 | A22-C45 HydrophobicContact CB-CB 4.29Å; A22-C45 WeakPolarHBondContact O-CB 3.45Å; A22-C45 PolarHBondContact O-N 2.83Å; A22-C45 VanDerWaalsContact O-N 3.1Å |
| 23 | R | 59.4 | Low | 60.4 | Low | 135 Ų | 135 | 81 Ų | 81 | 51% | 0.509 | 45% | 0.451 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -92.7 | 116.4 | 172.9 | -69.3 | -179.2 | 177 | -177.6 | 1.1 | 108.5 | L11 L44 | L11-R23 PolarHBondContact N-O 3.1Å; R23-L44 HydrophobicContact CG-CD1 4.06Å |
| 24 | K | 64.1 | Low | 61.4 | Low | 87 Ų | 87 | 82 Ų | 82 | 38% | 0.378 | 47% | 0.467 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -106.4 | 126 | 174.5 | -50.3 | -165.2 | -179.9 | 176 | 0 | 107.9 | L10 L43 | L10-K24 HydrophobicContact CD1-CB 4.31Å; L10-K24 HydrophobicContact CD1-CD 3.72Å; L10-K24 HydrophobicContact CD1-CG 3.55Å; K24-L43 HydrophobicContact CB-CB 4.38Å; K24-L43 PolarHBondContact N-O 2.8Å; K24-L43 PolarHBondContact O-N 2.78Å |
| 25 | S | 64.7 | Low | 62.3 | Low | 6 Ų | 6 | 82.9 Ų | 82.9 | 4% | 0.042 | 47% | 0.472 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -104 | 128.6 | 171.1 | -173.8 | 0 | 0 | 0 | 0 | 108.9 | A9 | A9-S25 PolarHBondContact N-O 3.31Å; A9-S25 PolarHBondContact O-N 3.08Å |
| 26 | L | 65 | Low | 63.5 | Low | 51 Ų | 51 | 83.8 Ų | 83.8 | 27% | 0.267 | 47% | 0.469 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -105.2 | 119.5 | 171 | -177.1 | 65.3 | 0 | 0 | 0 | 108.4 | L6 T8 C40 A41 | L6-L26 HydrophobicContact CD2-CD1 4.12Å; L6-L26 HydrophobicContact CG-CD1 4.17Å; T8-L26 HydrophobicContact CG2-CD1 4.11Å; T8-L26 VanDerWaalsContact OG1-CD1 3.29Å; T8-L26 WeakPolarHBondContact OG1-CD1 3.28Å; L26-C40 WeakPolarHBondContact O-CA 3.29Å; L26-A41 PolarHBondContact N-O 2.78Å; L26-A41 PolarHBondContact O-N 3.16Å |
| 27 | T | 65.8 | Low | 64.5 | Low | 39 Ų | 39 | 87.9 Ų | 87.9 | 24% | 0.239 | 47% | 0.474 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -109.2 | 113.5 | 176.8 | -54.3 | 0 | 0 | 0 | 0 | 108.8 | S7 V38 L39 | S7-T27 PolarHBondContact N-O 2.95Å; S7-T27 CarbonylContact O-C 3.55Å; S7-T27 WeakPolarHBondContact O-CA 3.24Å; S7-T27 PolarHBondContact O-N 3.42Å; T27-V38 HydrophobicContact CG2-CG1 3.45Å; T27-V38 VanDerWaalsContact CG2-CG1 3.45Å; T27-L39 CarbonylContact C-O 3.55Å; T27-L39 WeakPolarHBondContact CA-O 3.47Å |
| 28 | R | 69.1 | Low | 65.6 | Low | 106 Ų | 106 | 88.3 Ų | 88.3 | 40% | 0.4 | 46% | 0.461 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -106.3 | 110.3 | 175.2 | 174.3 | 169.9 | -169.7 | -165.1 | 1.4 | 109.3 | L6 T30 L39 | L6-R28 HydrophobicContact CD1-CB 3.64Å; L6-R28 HydrophobicContact CD1-CG 3.52Å; R28-T30 HydrophobicContact CG-CG2 3.96Å; R28-L39 HydrophobicContact CB-CB 4.35Å; R28-L39 PolarHBondContact N-O 2.76Å; R28-L39 PolarHBondContact O-N 3.17Å |
| 29 | A | 69.6 | Low | 66.6 | Low | 31 Ų | 31 | 89.2 Ų | 89.2 | 26% | 0.256 | 45% | 0.446 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -91.6 | 126.4 | 168.9 | 0 | 0 | 0 | 0 | 0 | 109.4 | G5 R37 V38 | G5-A29 PolarHBondContact N-O 2.94Å; G5-A29 PolarHBondContact O-N 3.3Å; G5-A29 VanDerWaalsContact O-O 3.05Å; A29-R37 CarbonylContact C-O 3.56Å; A29-R37 WeakPolarHBondContact CA-O 3.46Å; A29-V38 HydrophobicContact CB-CG2 4.41Å |
| 30 | T | 68.4 | Low | 67.5 | Low | 24 Ų | 24 | 84.3 Ų | 84.3 | 15% | 0.147 | 44% | 0.438 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -121.7 | 119.5 | 172.5 | 56.3 | 0 | 0 | 0 | 0 | 108.2 | I4 R28 R37 | I4-T30 HydrophobicContact CG1-CG2 4.22Å; I4-T30 HydrophobicContact CG2-CG2 4.15Å; R28-T30 HydrophobicContact CG-CG2 3.96Å; T30-R37 PolarHBondContact N-O 2.79Å; T30-R37 PolarHBondContact O-N 2.79Å; T30-R37 PolarHBondContact OG1-O 2.82Å |
| 31 | T | 69.2 | Low | 68 | Low | 38 Ų | 38 | 77.2 Ų | 77.2 | 23% | 0.233 | 42% | 0.423 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -98.5 | 122.3 | 169.9 | 71.3 | 0 | 0 | 0 | 0 | 108.9 | A2 T3 E35 T36 | A2-T31 CarbonylContact C-O 3.56Å; A2-T31 VanDerWaalsContact CA-O 3.24Å; A2-T31 WeakPolarHBondContact CA-O 3.43Å; T3-T31 VanDerWaalsContact CB-OG1 3.24Å; T3-T31 WeakPolarHBondContact CB-OG1 3.24Å; T3-T31 PolarHBondContact N-O 3.21Å; T3-T31 PolarHBondContact N-OG1 2.83Å; T3-T31 PolarHBondContact O-N 3.02Å; T3-T31 PolarHBondContact O-OG1 3.06Å; T31-E35 CarbonylContact C-O 3.58Å; T31-E35 VanDerWaalsContact CA-O 3.28Å; T31-E35 WeakPolarHBondContact CA-O 3.39Å; T31-T36 HydrophobicContact CG2-CG2 3.94Å; T31-T36 WeakPolarHBondContact CG2-OG1 3.32Å |
| 32 | V | 72.3 | Confident | 68.8 | Low | 73 Ų | 73 | 83.3 Ų | 83.3 | 44% | 0.442 | 44% | 0.443 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -132.6 | 123.8 | 176.8 | -175.5 | 0 | 0 | 0 | 0 | 107.4 | A2 G34 E35 | A2-V32 HydrophobicContact CB-CG2 4.32Å; V32-G34 VanDerWaalsContact C-N 3.25Å; V32-G34 PolarHBondContact O-N 3.23Å; V32-E35 PolarHBondContact N-O 3.41Å; V32-E35 PolarHBondContact O-N 2.74Å |
| 33 | N | 68.1 | Low | 69 | Low | 149 Ų | 149 | 87.1 Ų | 87.1 | 80% | 0.797 | 46% | 0.459 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 53.8 | 35.3 | -179.8 | -64.6 | -21.9 | 0 | 0 | 0 | 115 | E35 | N33-E35 VanDerWaalsContact C-N 3.27Å; N33-E35 PolarHBondContact O-N 2.82Å |
| 34 | G | 74 | Confident | 69.2 | Low | 75 Ų | 75 | 85.5 Ų | 85.5 | 77% | 0.773 | 46% | 0.46 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 83.9 | -7.6 | -178.9 | 0 | 0 | 0 | 0 | 0 | 114.7 | V32 | V32-G34 VanDerWaalsContact C-N 3.25Å; V32-G34 PolarHBondContact O-N 3.23Å |
| 35 | E | 68.2 | Low | 69 | Low | 146 Ų | 146 | 83.1 Ų | 83.1 | 68% | 0.682 | 45% | 0.454 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -91.3 | 123.2 | 172 | -68.3 | -171.1 | 133.4 | 0 | 0 | 110.9 | T31 V32 N33 | T31-E35 CarbonylContact C-O 3.58Å; T31-E35 VanDerWaalsContact CA-O 3.28Å; T31-E35 WeakPolarHBondContact CA-O 3.39Å; V32-E35 PolarHBondContact N-O 3.41Å; V32-E35 PolarHBondContact O-N 2.74Å; N33-E35 VanDerWaalsContact C-N 3.27Å; N33-E35 PolarHBondContact O-N 2.82Å |
| 36 | T | 74.9 | Confident | 68.8 | Low | 94 Ų | 94 | 88.2 Ų | 88.2 | 58% | 0.577 | 48% | 0.48 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -93.4 | 116.1 | 175.4 | -57.2 | 0 | 0 | 0 | 0 | 110.1 | T31 V38 | T31-T36 HydrophobicContact CG2-CG2 3.94Å; T31-T36 WeakPolarHBondContact CG2-OG1 3.32Å; T36-V38 HydrophobicContact CG2-CG2 4.27Å |
| 37 | R | 72.9 | Confident | 68.5 | Low | 181 Ų | 181 | 93.6 Ų | 93.6 | 68% | 0.683 | 50% | 0.504 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -107.2 | 125 | 172.8 | -52.8 | -177.2 | 87.4 | -179.9 | 7 | 109 | A29 T30 | A29-R37 CarbonylContact C-O 3.56Å; A29-R37 WeakPolarHBondContact CA-O 3.46Å; T30-R37 PolarHBondContact N-O 2.79Å; T30-R37 PolarHBondContact O-N 2.79Å; T30-R37 PolarHBondContact OG1-O 2.82Å |
| 38 | V | 77.7 | Confident | 67.9 | Low | 86 Ų | 86 | 99.4 Ų | 99.4 | 52% | 0.521 | 53% | 0.528 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -107.1 | 122.4 | 177.4 | -175.1 | 0 | 0 | 0 | 0 | 108.6 | T27 A29 T36 | T27-V38 HydrophobicContact CG2-CG1 3.45Å; T27-V38 VanDerWaalsContact CG2-CG1 3.45Å; A29-V38 HydrophobicContact CB-CG2 4.41Å; T36-V38 HydrophobicContact CG2-CG2 4.27Å |
| 39 | L | 73.3 | Confident | 67 | Low | 104 Ų | 104 | 98.7 Ų | 98.7 | 55% | 0.545 | 54% | 0.544 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -107.3 | 116.7 | 174.5 | -62.9 | 173.9 | 0 | 0 | 0 | 108.7 | T27 R28 | T27-L39 CarbonylContact C-O 3.55Å; T27-L39 WeakPolarHBondContact CA-O 3.47Å; R28-L39 HydrophobicContact CB-CB 4.35Å; R28-L39 PolarHBondContact N-O 2.76Å; R28-L39 PolarHBondContact O-N 3.17Å |
| 40 | C | 69 | Low | 66.2 | Low | 78 Ų | 78 | 103.7 Ų | 103.7 | 53% | 0.527 | 57% | 0.567 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -102.5 | 121.4 | 172.2 | -65.2 | 0 | 0 | 0 | 0 | 109.3 | L26 | L26-C40 WeakPolarHBondContact O-CA 3.29Å |
| 41 | A | 68.5 | Low | 65.4 | Low | 52 Ų | 52 | 108.2 Ų | 108.2 | 43% | 0.43 | 60% | 0.597 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -115.5 | 127.8 | 173.3 | 0 | 0 | 0 | 0 | 0 | 109.7 | L26 | L26-A41 PolarHBondContact N-O 2.78Å; L26-A41 PolarHBondContact O-N 3.16Å |
| 42 | W | 70.6 | Confident | 64.6 | Low | 168 Ų | 168 | 112.2 Ų | 112.2 | 64% | 0.636 | 62% | 0.621 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -95.8 | 119.4 | 176.8 | -64 | 94.8 | 0 | 0 | 0 | 109.7 | L11 | L11-W42 HydrophobicContact CD2-CH2 4.22Å; L11-W42 HydrophobicContact CD2-CZ3 4.44Å |
| 43 | L | 64 | Low | 63.7 | Low | 106 Ų | 106 | 115.2 Ų | 115.2 | 56% | 0.555 | 64% | 0.64 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -103.1 | 113.9 | 172.3 | -74.4 | 164.2 | 0 | 0 | 0 | 108.9 | K24 C45 | K24-L43 HydrophobicContact CB-CB 4.38Å; K24-L43 PolarHBondContact N-O 2.8Å; K24-L43 PolarHBondContact O-N 2.78Å; L43-C45 PolarHBondContact O-N 3.05Å |
| 44 | L | 63.6 | Low | 62.8 | Low | 101 Ų | 101 | 112.9 Ų | 112.9 | 53% | 0.529 | 64% | 0.641 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -83.7 | 103.8 | 170.9 | -166.6 | 69.4 | 0 | 0 | 0 | 108.5 | L21 R23 L46 | L21-L44 HydrophobicContact CD2-CD1 4.36Å; L21-L44 HydrophobicContact CD2-CG 4.49Å; R23-L44 HydrophobicContact CG-CD1 4.06Å; L44-L46 HydrophobicContact CD2-CD1 4.1Å; L44-L46 HydrophobicContact CG-CD1 4.47Å; L44-L46 PolarHBondContact O-N 2.84Å |
| 45 | C | 61 | Low | 61.6 | Low | 38 Ų | 38 | 113.9 Ų | 113.9 | 26% | 0.257 | 64% | 0.642 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -82.5 | 98.7 | 172.4 | -66.5 | 0 | 0 | 0 | 0 | 108.8 | A22 L43 H47 | A22-C45 HydrophobicContact CB-CB 4.29Å; A22-C45 WeakPolarHBondContact O-CB 3.45Å; A22-C45 PolarHBondContact O-N 2.83Å; A22-C45 VanDerWaalsContact O-N 3.1Å; L43-C45 PolarHBondContact O-N 3.05Å; C45-H47 PolarHBondContact O-N 3.36Å |
| 46 | L | 59.5 | Low | 60.8 | Low | 112 Ų | 112 | 112.2 Ų | 112.2 | 59% | 0.586 | 65% | 0.653 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -76 | 103.4 | 159.7 | -78.1 | 123 | 0 | 0 | 0 | 107.7 | L21 L44 H48 | L21-L46 HydrophobicContact CD2-CD2 4.24Å; L21-L46 HydrophobicContact CD2-CG 4.1Å; L44-L46 HydrophobicContact CD2-CD1 4.1Å; L44-L46 HydrophobicContact CG-CD1 4.47Å; L44-L46 PolarHBondContact O-N 2.84Å; L46-H48 PolarHBondContact O-N 2.82Å; L46-H48 VanDerWaalsContact O-N 3.14Å |
| 47 | H | 59.8 | Low | 59.7 | Low | 164 Ų | 164 | 111 Ų | 111 | 76% | 0.759 | 66% | 0.659 | S | S | * | * | | | trans | -66.7 | 108.9 | 162.3 | -117.7 | -87.5 | 0 | 0 | 0 | 106.9 | C45 A49 | C45-H47 PolarHBondContact O-N 3.36Å; H47-A49 PolarHBondContact O-N 2.85Å |
| 48 | H | 51.5 | Low | 58.5 | Low | 162 Ų | 162 | 106.5 Ų | 106.5 | 75% | 0.75 | 67% | 0.669 | S | S | * | * | | | trans | -61 | 109 | 163.9 | -101.3 | 86.5 | 0 | 0 | 0 | 106.7 | L46 | L46-H48 PolarHBondContact O-N 2.82Å; L46-H48 VanDerWaalsContact O-N 3.14Å |
| 49 | A | 52 | Low | 57.5 | Low | 90 Ų | 90 | 105.9 Ų | 105.9 | 74% | 0.744 | 68% | 0.68 | S | S | * | * | | | trans | -77.4 | 117.8 | 155.9 | 0 | 0 | 0 | 0 | 0 | 105.5 | H47 P51 | H47-A49 PolarHBondContact O-N 2.85Å; A49-P51 VanDerWaalsContact O-CD 3.31Å; A49-P51 WeakPolarHBondContact O-CD 3.31Å |
| 50 | D | 51.1 | Low | 56.6 | Low | 137 Ų | 137 | 109 Ų | 109 | 73% | 0.733 | 70% | 0.697 | S | S | * | * | | | trans | -48.6 | 119.3 | 178.8 | -68.9 | -62.2 | 0 | 0 | 0 | 111.4 | V52 | D50-V52 VanDerWaalsContact C-N 3.26Å; D50-V52 PolarHBondContact O-N 3.42Å |
| 51 | P | 52.2 | Low | 55.9 | Low | 119 Ų | 119 | 108.6 Ų | 108.6 | 77% | 0.773 | 71% | 0.706 | S | S | * | * | S | Bend | trans | -87.5 | 68.1 | 165.6 | 35.6 | -30.4 | 0 | 0 | 0 | 108.5 | A49 | A49-P51 VanDerWaalsContact O-CD 3.31Å; A49-P51 WeakPolarHBondContact O-CD 3.31Å |
| 52 | V | 52.2 | Low | 55.3 | Low | 121 Ų | 121 | 117.9 Ų | 117.9 | 73% | 0.733 | 73% | 0.73 | S | S | * | * | | | trans | -131.5 | 4.1 | 173.6 | 89.6 | 0 | 0 | 0 | 0 | 115.3 | D50 | D50-V52 VanDerWaalsContact C-N 3.26Å; D50-V52 PolarHBondContact O-N 3.42Å |
| 53 | T | 53.6 | Low | 54.5 | Low | 137 Ų | 137 | 116.9 Ų | 116.9 | 84% | 0.84 | 74% | 0.743 | S | S | * | * | S | Bend | trans | -123.1 | 39.8 | -179.9 | -42.1 | 0 | 0 | 0 | 0 | 112.3 | | |
| 54 | A | 49.7 | Very low | 54.1 | Low | 100 Ų | 100 | 116.2 Ų | 116.2 | 83% | 0.826 | 75% | 0.753 | S | S | * | * | S | Bend | trans | -138.8 | 50.2 | 176 | 0 | 0 | 0 | 0 | 0 | 111.4 | | |
| 55 | A | 48.4 | Very low | 53.9 | Low | 96 Ų | 96 | 117 Ų | 117 | 79% | 0.793 | 76% | 0.761 | S | S | * | * | | | trans | -154.1 | 50.6 | 166.6 | 0 | 0 | 0 | 0 | 0 | 110.4 | G57 | A55-G57 PolarHBondContact O-N 3.24Å; A55-G57 VanDerWaalsContact O-N 3.14Å |
| 56 | A | 51.3 | Low | 53.5 | Low | 110 Ų | 110 | 121.3 Ų | 121.3 | 91% | 0.909 | 79% | 0.789 | S | S | * | * | | | trans | -83.8 | 66 | 161.2 | 0 | 0 | 0 | 0 | 0 | 108.2 | | |
| 57 | G | 52.8 | Low | 53.3 | Low | 69 Ų | 69 | 123.7 Ų | 123.7 | 71% | 0.711 | 80% | 0.801 | S | S | * | * | | | trans | -79.2 | 113.8 | 164 | 0 | 0 | 0 | 0 | 0 | 107.8 | A55 G59 | A55-G57 PolarHBondContact O-N 3.24Å; A55-G57 VanDerWaalsContact O-N 3.14Å; G57-G59 PolarHBondContact O-N 3Å |
| 58 | G | 46.9 | Very low | 53.1 | Low | 87 Ų | 87 | 121.9 Ų | 121.9 | 90% | 0.897 | 80% | 0.797 | S | S | * | * | | | trans | -58 | 119.8 | 175.2 | 0 | 0 | 0 | 0 | 0 | 110.7 | | |
| 59 | G | 56.1 | Low | 52.9 | Low | 72 Ų | 72 | 119.9 Ų | 119.9 | 74% | 0.742 | 80% | 0.798 | S | S | * | * | | | trans | -121.7 | 112.4 | 171.1 | 0 | 0 | 0 | 0 | 0 | 108.5 | G57 | G57-G59 PolarHBondContact O-N 3Š|
| 60 | D | 55.1 | Low | 53.1 | Low | 169 Ų | 169 | 119.8 Ų | 119.8 | 90% | 0.904 | 79% | 0.792 | S | S | * | * | | | trans | -56.6 | 147.8 | 179.3 | -72.8 | -56.2 | 0 | 0 | 0 | 113 | | |
| 61 | G | 54 | Low | 53 | Low | 70 Ų | 70 | 118.7 Ų | 118.7 | 72% | 0.722 | 79% | 0.793 | S | S | * | * | | | trans | -56.2 | 142 | -165.7 | 0 | 0 | 0 | 0 | 0 | 116 | | |
| 62 | R | 56.6 | Low | 52.8 | Low | 247 Ų | 247 | 120.8 Ų | 120.8 | 93% | 0.932 | 80% | 0.797 | S | S | * | * | | | trans | -153.4 | 107.2 | 137.9 | -103.9 | 166.8 | -170.1 | 130.3 | 2 | 107.9 | A64 | R62-A64 PolarHBondContact O-N 3.4Š|
| 63 | T | 53.5 | Low | 52.3 | Low | 148 Ų | 148 | 124.2 Ų | 124.2 | 91% | 0.908 | 80% | 0.802 | S | S | * | * | | | trans | -54.9 | 120.5 | 170.9 | 44.7 | 0 | 0 | 0 | 0 | 110.9 | | |
| 64 | A | 55 | Low | 51.9 | Low | 92 Ų | 92 | 125.7 Ų | 125.7 | 76% | 0.76 | 80% | 0.804 | S | S | * | * | | | trans | -158.4 | 93.6 | 157.5 | 0 | 0 | 0 | 0 | 0 | 111.4 | R62 | R62-A64 PolarHBondContact O-N 3.4Š|
| 65 | V | 61 | Low | 51.5 | Low | 117 Ų | 117 | 126.4 Ų | 126.4 | 71% | 0.709 | 80% | 0.798 | S | S | * | * | | | trans | 48.3 | 115.3 | 143.6 | -154.4 | 0 | 0 | 0 | 0 | 118.9 | L67 | V65-L67 HydrophobicContact CG1-CD2 4.09Å; V65-L67 HydrophobicContact CG1-CG 4.46Å; V65-L67 PolarHBondContact O-N 2.81Å |
| 66 | P | 50.9 | Low | 51.4 | Low | 128 Ų | 128 | 128 Ų | 128 | 83% | 0.831 | 80% | 0.798 | S | S | * | * | | | trans | -76.2 | 115.1 | 164.1 | 24.1 | -15.2 | 0 | 0 | 0 | 109.3 | | |
| 67 | L | 55.2 | Low | 51.4 | Low | 162 Ų | 162 | 133.5 Ų | 133.5 | 85% | 0.848 | 80% | 0.795 | S | S | * | * | | | trans | -95.2 | 120.6 | 169.2 | -66.5 | 178.4 | 0 | 0 | 0 | 109.5 | V65 | V65-L67 HydrophobicContact CG1-CD2 4.09Å; V65-L67 HydrophobicContact CG1-CG 4.46Å; V65-L67 PolarHBondContact O-N 2.81Å |
| 68 | D | 56.9 | Low | 51.2 | Low | 127 Ų | 127 | 136.6 Ų | 136.6 | 68% | 0.679 | 80% | 0.803 | S | S | * | * | | | trans | -35.6 | 143.6 | 176.2 | -178.6 | 70.3 | 0 | 0 | 0 | 116.3 | S70 | D68-S70 PolarHBondContact O-N 2.9Å; D68-S70 PolarHBondContact OD2-OG 2.96Å |
| 69 | P | 47.7 | Very low | 51.6 | Low | 119 Ų | 119 | 141.2 Ų | 141.2 | 77% | 0.773 | 80% | 0.801 | S | S | * | * | | | trans | -86.3 | 107 | -179.6 | 33.8 | -28.1 | 0 | 0 | 0 | 110.6 | | |
| 70 | S | 55.8 | Low | 51.4 | Low | 88 Ų | 88 | 144.9 Ų | 144.9 | 62% | 0.615 | 80% | 0.799 | S | S | * | * | | | trans | -130.8 | 121.1 | 169.8 | -79.7 | 0 | 0 | 0 | 0 | 111.3 | D68 L72 | D68-S70 PolarHBondContact O-N 2.9Å; D68-S70 PolarHBondContact OD2-OG 2.96Å; S70-L72 PolarHBondContact O-N 3.38Å |
| 71 | P | 47.4 | Very low | 51.3 | Low | 114 Ų | 114 | 146.5 Ų | 146.5 | 74% | 0.74 | 79% | 0.792 | S | S | * | * | | | trans | -89.9 | 97.7 | -175.9 | 34.1 | -28.6 | 0 | 0 | 0 | 109.5 | | |
| 72 | L | 49.4 | Very low | 51.2 | Low | 163 Ų | 163 | 150.2 Ų | 150.2 | 85% | 0.853 | 80% | 0.801 | S | S | * | * | | | trans | -117.3 | 105.6 | 170.2 | -67.6 | -178.4 | 0 | 0 | 0 | 110.5 | S70 L74 | S70-L72 PolarHBondContact O-N 3.38Å; L72-L74 PolarHBondContact O-N 3.42Å; L72-L74 VanDerWaalsContact O-N 3.16Å |
| 73 | F | 41.7 | Very low | 51.1 | Low | 194 Ų | 194 | 144.5 Ų | 144.5 | 85% | 0.851 | 79% | 0.794 | S | S | * | * | | | trans | -41.9 | 108.4 | 161.7 | -73.7 | -108.3 | 0 | 0 | 0 | 111.2 | | |
| 74 | L | 44.5 | Very low | 50.9 | Low | 168 Ų | 168 | 140.2 Ų | 140.2 | 88% | 0.88 | 78% | 0.779 | S | S | * | * | | | trans | -142.1 | 111.6 | 148.6 | -77.4 | -179.2 | 0 | 0 | 0 | 109.6 | L72 | L72-L74 PolarHBondContact O-N 3.42Å; L72-L74 VanDerWaalsContact O-N 3.16Å |
| 75 | T | 41.5 | Very low | 50.7 | Low | 115 Ų | 115 | 142.3 Ų | 142.3 | 71% | 0.706 | 78% | 0.784 | S | S | * | * | | | trans | -53.7 | 156.6 | 165.9 | 57.5 | 0 | 0 | 0 | 0 | 111.4 | | |
| 76 | T | 46.7 | Very low | 50.2 | Low | 128 Ų | 128 | 140.9 Ų | 140.9 | 79% | 0.785 | 79% | 0.785 | S | S | * | * | | | trans | 109.1 | 119.3 | 153.7 | 72.4 | 0 | 0 | 0 | 0 | 117.6 | | |
| 77 | R | 51.3 | Low | 50 | Low | 227 Ų | 227 | 142 Ų | 142 | 86% | 0.857 | 78% | 0.784 | S | S | * | * | | | trans | 84.4 | 99.5 | 160.8 | -61.9 | -173.3 | 173 | 174 | -0.8 | 118.5 | | |
| 78 | P | 49.2 | Very low | 49.9 | Very low | 134 Ų | 134 | 139.1 Ų | 139.1 | 87% | 0.87 | 78% | 0.778 | S | S | * | * | | | trans | -88.6 | 105.9 | 151.6 | 32.4 | -21.1 | 0 | 0 | 0 | 108.7 | Q80 | P78-Q80 PolarHBondContact O-N 3.39Š|
| 79 | E | 55 | Low | 49.8 | Very low | 183 Ų | 183 | 140.9 Ų | 140.9 | 86% | 0.855 | 78% | 0.782 | S | S | * | * | | | trans | -83.8 | 108.3 | 171 | -134.1 | -172.7 | 140.8 | 0 | 0 | 110.2 | | |
| 80 | Q | 51.7 | Low | 50.2 | Low | 149 Ų | 149 | 145.6 Ų | 145.6 | 70% | 0.696 | 78% | 0.784 | S | S | * | * | | | trans | 27.5 | 120.2 | 145.9 | -60.9 | -151.9 | -42.6 | 0 | 0 | 122.3 | P78 | P78-Q80 PolarHBondContact O-N 3.39Š|
| 81 | R | 51.9 | Low | 49.8 | Very low | 204 Ų | 204 | 146.1 Ų | 146.1 | 77% | 0.77 | 79% | 0.794 | S | S | * | * | | | | 59.3 | 110 | 126.9 | -75 | 179.9 | 143.6 | 109.9 | -2.4 | 118.8 | | |
| 82 | T | 52 | Low | 50.4 | Low | 148 Ų | 148 | 152.4 Ų | 152.4 | 91% | 0.908 | 80% | 0.803 | S | S | * | * | | | | -139.7 | 111.3 | 128.2 | -65.2 | 0 | 0 | 0 | 0 | 107.6 | | |
| 83 | V | 54.3 | Low | 51 | Low | 127 Ų | 127 | 150.3 Ų | 150.3 | 77% | 0.77 | 80% | 0.8 | S | S | * | * | P | Polyproline II helix | trans | -84.6 | 116.9 | 177.2 | 166.1 | 0 | 0 | 0 | 0 | 107.9 | | |
| 84 | G | 50 | Low | 52 | Low | 58 Ų | 58 | 151 Ų | 151 | 60% | 0.598 | 80% | 0.799 | S | S | * | * | P | Polyproline II helix | trans | -91.6 | 157.5 | 159.9 | 0 | 0 | 0 | 0 | 0 | 110.5 | | |
| 85 | P | 50.4 | Low | 53.1 | Low | 135 Ų | 135 | 148.4 Ų | 148.4 | 88% | 0.877 | 79% | 0.792 | S | S | * | * | P | Polyproline II helix | trans | -75.7 | 153.9 | -144.5 | 29.8 | -35.7 | 0 | 0 | 0 | 115.2 | | |
| 86 | A | 50.1 | Low | 54.1 | Low | 87 Ų | 87 | 151 Ų | 151 | 72% | 0.719 | 79% | 0.793 | S | S | * | * | P | Polyproline II helix | trans | -60.4 | 137.7 | -179.2 | 0 | 0 | 0 | 0 | 0 | 113.9 | | |
| 87 | D | 48 | Very low | 54.7 | Low | 151 Ų | 151 | 151.1 Ų | 151.1 | 81% | 0.807 | 79% | 0.789 | S | S | * | * | | | trans | -155.8 | 104.8 | 132.4 | -90.6 | -45.1 | 0 | 0 | 0 | 106.3 | | |
| 88 | S | 53.3 | Low | 55.1 | Low | 103 Ų | 103 | 144.5 Ų | 144.5 | 72% | 0.72 | 79% | 0.792 | S | S | * | * | | | | 66.7 | 100.7 | 106.5 | -53.6 | 0 | 0 | 0 | 0 | 109.7 | | |
| 89 | E | 53.7 | Low | 55.8 | Low | 164 Ų | 164 | 146.6 Ų | 146.6 | 77% | 0.766 | 79% | 0.79 | S | S | * | * | | | | 178 | 120.8 | 70.9 | -175.2 | 172.2 | 174.6 | 0 | 0 | 110.1 | | |
| 90 | R | 56.6 | Low | 56.2 | Low | 217 Ų | 217 | 145.9 Ų | 145.9 | 82% | 0.819 | 79% | 0.791 | S | S | * | * | | | trans | 60.4 | 89 | 147.1 | -60.4 | 172.4 | -177.4 | -86.2 | -3.1 | 119.4 | | |
| 91 | A | 46.3 | Very low | 56.6 | Low | 99 Ų | 99 | 143.7 Ų | 143.7 | 82% | 0.818 | 79% | 0.791 | S | S | * | * | | | | 42 | 93.8 | 121 | 0 | 0 | 0 | 0 | 0 | 118 | | |
| 92 | R | 61.2 | Low | 56.8 | Low | 246 Ų | 246 | 142.8 Ų | 142.8 | 93% | 0.928 | 80% | 0.798 | S | S | * | * | | | trans | -129.1 | 92 | 145 | -138.5 | 176.1 | -168.1 | -87.5 | 1.3 | 108.5 | Y94 | R92-Y94 PolarHBondContact O-N 3.1Š|
| 93 | C | 61.1 | Low | 57.3 | Low | 119 Ų | 119 | 140.5 Ų | 140.5 | 80% | 0.804 | 79% | 0.788 | S | S | * | * | | | trans | -49.1 | 113.1 | 171.2 | -59.1 | 0 | 0 | 0 | 0 | 108.6 | | |
| 94 | Y | 64 | Low | 57.5 | Low | 208 Ų | 208 | 145.4 Ų | 145.4 | 82% | 0.816 | 79% | 0.793 | S | S | * | * | | | trans | -68.4 | 123.2 | 157.7 | -147.1 | -93 | 0 | 0 | 0 | 105.1 | R92 K96 | R92-Y94 PolarHBondContact O-N 3.1Å; Y94-K96 VanDerWaalsContact C-N 3.25Å; Y94-K96 PolarHBondContact O-N 3.14Å |
| 95 | P | 67.5 | Low | 57.8 | Low | 114 Ų | 114 | 149 Ų | 149 | 74% | 0.74 | 80% | 0.803 | S | S | * | * | | | trans | -63.4 | 98.3 | 174.4 | 25.5 | -29.9 | 0 | 0 | 0 | 106.8 | | |
| 96 | K | 61.6 | Low | 58.5 | Low | 170 Ų | 170 | 151 Ų | 151 | 74% | 0.739 | 80% | 0.798 | S | S | * | * | | | trans | -66.9 | 134.4 | 157.6 | -83.7 | -172 | 168 | -77.4 | 0 | 105.5 | Y94 | Y94-K96 VanDerWaalsContact C-N 3.25Å; Y94-K96 PolarHBondContact O-N 3.14Å |
| 97 | D | 59.9 | Low | 59.3 | Low | 130 Ų | 130 | 151.8 Ų | 151.8 | 70% | 0.695 | 80% | 0.795 | S | S | * | * | S | Bend | trans | 84 | 93.9 | 159.4 | -41.8 | -35.7 | 0 | 0 | 0 | 114.4 | E99 | D97-E99 PolarHBondContact O-N 3.32Š|
| 98 | G | 59.4 | Low | 59.8 | Low | 88 Ų | 88 | 152.9 Ų | 152.9 | 91% | 0.907 | 80% | 0.796 | S | S | * | * | | | | 48.7 | 7 | 101.8 | 0 | 0 | 0 | 0 | 0 | 121.1 | L100 | G98-L100 PolarHBondContact O-N 3.31Š|
| 99 | E | 63.3 | Low | 60.1 | Low | 178 Ų | 178 | 155.4 Ų | 155.4 | 83% | 0.832 | 80% | 0.796 | S | S | * | * | | | trans | -90 | 94 | 177.9 | -74 | -169.8 | 170.2 | 0 | 0 | 111.1 | D97 C101 | D97-E99 PolarHBondContact O-N 3.32Å; E99-C101 VanDerWaalsContact C-N 3.26Å; E99-C101 PolarHBondContact O-N 3.17Å |
| 100 | L | 64.4 | Low | 60.7 | Low | 168 Ų | 168 | 153.2 Ų | 153.2 | 88% | 0.88 | 79% | 0.794 | S | S | * | * | | | trans | -66.5 | 84.5 | 161.1 | -76.8 | 158.9 | 0 | 0 | 0 | 109.2 | G98 M102 | G98-L100 PolarHBondContact O-N 3.31Å; L100-M102 PolarHBondContact O-N 3.42Å |
| 101 | C | 60.2 | Low | 60.8 | Low | 104 Ų | 104 | 150.5 Ų | 150.5 | 70% | 0.703 | 80% | 0.795 | S | S | * | * | | | trans | -79.8 | 101.2 | 169.3 | -159.7 | 0 | 0 | 0 | 0 | 109.1 | E99 S103 | E99-C101 VanDerWaalsContact C-N 3.26Å; E99-C101 PolarHBondContact O-N 3.17Å; C101-S103 PolarHBondContact O-N 3.43Å |
| 102 | M | 55.7 | Low | 61.5 | Low | 185 Ų | 185 | 151.8 Ų | 151.8 | 91% | 0.911 | 79% | 0.792 | S | S | * | * | | | trans | -70.3 | 72.1 | 169.1 | -63.6 | -171.8 | 85.2 | 0 | 0 | 110.1 | L100 R104 | L100-M102 PolarHBondContact O-N 3.42Å; M102-R104 PolarHBondContact O-N 3.44Å |
| 103 | S | 62.4 | Low | 61.7 | Low | 100 Ų | 100 | 148.3 Ų | 148.3 | 70% | 0.699 | 79% | 0.787 | S | S | * | * | | | trans | -85.7 | 103 | 166.6 | 35 | 0 | 0 | 0 | 0 | 109.3 | C101 | C101-S103 PolarHBondContact O-N 3.43Š|
| 104 | R | 57.8 | Low | 61.6 | Low | 230 Ų | 230 | 148 Ų | 148 | 87% | 0.868 | 78% | 0.781 | S | S | * | * | | | trans | -29.9 | 140.4 | 156.6 | -63.9 | 157.7 | 84.5 | 171.1 | 3.8 | 109.4 | M102 | M102-R104 PolarHBondContact O-N 3.44Š|
| 105 | T | 57.7 | Low | 61.7 | Low | 132 Ų | 132 | 149 Ų | 149 | 81% | 0.81 | 78% | 0.783 | S | S | * | * | | | | -175.6 | 131.7 | 79.6 | -45.8 | 0 | 0 | 0 | 0 | 107.4 | | |
| 106 | K | 64.7 | Low | 61.2 | Low | 179 Ų | 179 | 148.8 Ų | 148.8 | 78% | 0.778 | 78% | 0.784 | S | S | * | * | | | trans | -79.3 | 131.6 | 173.3 | -168.3 | -172.7 | -174.8 | -169.9 | 0 | 108.6 | | |
| 107 | P | 67 | Low | 61.3 | Low | 102 Ų | 102 | 143.8 Ų | 143.8 | 66% | 0.662 | 78% | 0.781 | S | S | * | * | | | trans | -89.9 | 120 | 156.7 | 32 | -25.1 | 0 | 0 | 0 | 108.4 | | |
| 108 | E | 58 | Low | 61.3 | Low | 175 Ų | 175 | 143.7 Ų | 143.7 | 82% | 0.818 | 79% | 0.785 | S | S | * | * | | | trans | -87.7 | 104.3 | 165.5 | 178.1 | -179.2 | 142.8 | 0 | 0 | 106.6 | | |
| 109 | E | 60.5 | Low | 61.4 | Low | 155 Ų | 155 | 145.5 Ų | 145.5 | 72% | 0.724 | 77% | 0.774 | S | S | * | * | | | trans | -168.6 | 113.2 | 165.7 | 41.1 | -166 | 138.5 | 0 | 0 | 112 | | |
| 110 | T | 65 | Low | 61.3 | Low | 119 Ų | 119 | 143.1 Ų | 143.1 | 73% | 0.73 | 77% | 0.772 | S | S | * | * | | | | 54.6 | 115.5 | 129.2 | -11 | 0 | 0 | 0 | 0 | 116.8 | | |
| 111 | L | 58.9 | Low | 61.4 | Low | 160 Ų | 160 | 141.6 Ų | 141.6 | 84% | 0.838 | 76% | 0.76 | S | S | * | * | | | | -168.5 | 126.1 | 78.4 | -82.2 | 160.5 | 0 | 0 | 0 | 110.3 | | |
| 112 | V | 61.9 | Low | 61.5 | Low | 125 Ų | 125 | 143.6 Ų | 143.6 | 76% | 0.758 | 76% | 0.762 | S | S | * | * | | | trans | -71.9 | 118.5 | 162.3 | 177.7 | 0 | 0 | 0 | 0 | 107.6 | V114 | V112-V114 HydrophobicContact CG1-CG2 3.67Š|
| 113 | E | 64.2 | Low | 62.2 | Low | 173 Ų | 173 | 140 Ų | 140 | 81% | 0.808 | 75% | 0.751 | S | S | * | * | | | trans | -106.6 | 101.5 | 152.5 | -82.2 | -164.3 | 154.4 | 0 | 0 | 108.6 | R115 | E113-R115 VanDerWaalsContact C-N 3.31Å; E113-R115 PolarHBondContact O-N 3.07Å |
| 114 | V | 60.4 | Low | 62.6 | Low | 112 Ų | 112 | 145.2 Ų | 145.2 | 68% | 0.679 | 76% | 0.755 | S | S | * | * | | | trans | -62.4 | 94.9 | 162.1 | 178.3 | 0 | 0 | 0 | 0 | 107 | V112 S116 | V112-V114 HydrophobicContact CG1-CG2 3.67Å; V114-S116 PolarHBondContact O-N 3.19Å |
| 115 | R | 65.3 | Low | 63.3 | Low | 230 Ų | 230 | 140.1 Ų | 140.1 | 87% | 0.868 | 75% | 0.752 | S | S | * | * | | | trans | -78 | 76.1 | 164.1 | -63.4 | -172.1 | 80.1 | -170.8 | 5.1 | 108.5 | E113 G117 | E113-R115 VanDerWaalsContact C-N 3.31Å; E113-R115 PolarHBondContact O-N 3.07Å; R115-G117 VanDerWaalsContact C-N 3.35Å; R115-G117 PolarHBondContact O-N 3.38Å |
| 116 | S | 57.3 | Low | 63.8 | Low | 109 Ų | 109 | 140.5 Ų | 140.5 | 76% | 0.762 | 75% | 0.754 | S | S | * | * | | | trans | -79.1 | 88.6 | 159.6 | 63.1 | 0 | 0 | 0 | 0 | 107.6 | V114 | V114-S116 PolarHBondContact O-N 3.19Š|
| 117 | G | 63.3 | Low | 63.5 | Low | 66 Ų | 66 | 137.8 Ų | 137.8 | 68% | 0.68 | 76% | 0.756 | S | S | * | * | | | trans | -136.3 | 84.4 | -174.1 | 0 | 0 | 0 | 0 | 0 | 111.1 | R115 | R115-G117 VanDerWaalsContact C-N 3.35Å; R115-G117 PolarHBondContact O-N 3.38Å |
| 118 | V | 59.6 | Low | 63.2 | Low | 128 Ų | 128 | 140.6 Ų | 140.6 | 78% | 0.776 | 79% | 0.788 | S | S | * | * | | | trans | 48.4 | 118 | 158.9 | 147.9 | 0 | 0 | 0 | 0 | 117.5 | V120 | V118-V120 PolarHBondContact O-N 3.42Š|
| 119 | D | 62.5 | Low | 63.4 | Low | 126 Ų | 126 | 138.9 Ų | 138.9 | 67% | 0.674 | 79% | 0.787 | S | S | * | * | | | trans | -50.2 | 100.2 | 165.8 | -149.1 | 9.8 | 0 | 0 | 0 | 109.8 | Q121 | D119-Q121 PolarHBondContact O-N 3.43Å; D119-Q121 PolarHBondContact OD2-NE2 3.21Å |
| 120 | V | 61.5 | Low | 63.6 | Low | 128 Ų | 128 | 138.1 Ų | 138.1 | 78% | 0.776 | 79% | 0.79 | S | S | * | * | | | trans | -75.5 | 63.6 | 172.1 | -81.6 | 0 | 0 | 0 | 0 | 109.1 | V118 I122 | V118-V120 PolarHBondContact O-N 3.42Å; V120-I122 PolarHBondContact O-N 3.32Å |
| 121 | Q | 66.5 | Low | 63.5 | Low | 135 Ų | 135 | 139.1 Ų | 139.1 | 63% | 0.631 | 79% | 0.793 | S | S | * | * | | | trans | -68.2 | 100.1 | 162.6 | -69.6 | -172.6 | 29.6 | 0 | 0 | 107.6 | D119 T123 | D119-Q121 PolarHBondContact O-N 3.43Å; D119-Q121 PolarHBondContact OD2-NE2 3.21Å; Q121-T123 PolarHBondContact O-N 3.32Å |
| 122 | I | 62.1 | Low | 63.8 | Low | 147 Ų | 147 | 137.9 Ų | 137.9 | 75% | 0.754 | 79% | 0.791 | S | S | * | * | | | trans | -74.2 | 76.3 | 164 | -55.3 | 176.2 | 0 | 0 | 0 | 106.6 | V120 R124 | V120-I122 PolarHBondContact O-N 3.32Å; I122-R124 HydrophobicContact CG2-CG 4.29Å; I122-R124 PolarHBondContact O-N 3.41Å; I122-R124 VanDerWaalsContact O-N 3.1Å |
| 123 | T | 69.1 | Low | 63.9 | Low | 110 Ų | 110 | 138.7 Ų | 138.7 | 68% | 0.675 | 79% | 0.793 | S | S | * | * | | | trans | -70.8 | 101.1 | 164.4 | -59.9 | 0 | 0 | 0 | 0 | 106.8 | Q121 P125 | Q121-T123 PolarHBondContact O-N 3.32Å; T123-P125 WeakPolarHBondContact O-CD 3.4Å |
| 124 | R | 71.1 | Confident | 63.9 | Low | 208 Ų | 208 | 136.4 Ų | 136.4 | 79% | 0.785 | 79% | 0.792 | S | S | * | * | | | trans | -68.5 | 124.1 | 165.5 | -63.4 | -165.1 | -175.9 | -165.9 | 3.6 | 107.2 | I122 T126 | I122-R124 HydrophobicContact CG2-CG 4.29Å; I122-R124 PolarHBondContact O-N 3.41Å; I122-R124 VanDerWaalsContact O-N 3.1Å; R124-T126 PolarHBondContact O-N 3.14Å; R124-T126 VanDerWaalsContact O-N 3.08Å |
| 125 | P | 72.6 | Confident | 64.1 | Low | 123 Ų | 123 | 138.1 Ų | 138.1 | 80% | 0.799 | 80% | 0.8 | S | S | * | * | | | trans | -68.5 | 110.8 | 173 | 27.4 | -30.5 | 0 | 0 | 0 | 108.1 | T123 C127 | T123-P125 WeakPolarHBondContact O-CD 3.4Å; P125-C127 PolarHBondContact O-N 3.26Å |
| 126 | T | 69.5 | Low | 64 | Low | 141 Ų | 141 | 131.1 Ų | 131.1 | 87% | 0.865 | 80% | 0.795 | S | S | * | * | | | trans | -78.5 | 99.9 | 161.8 | -32.9 | 0 | 0 | 0 | 0 | 106 | R124 | R124-T126 PolarHBondContact O-N 3.14Å; R124-T126 VanDerWaalsContact O-N 3.08Å |
| 127 | C | 58.4 | Low | 64.6 | Low | 121 Ų | 121 | 132.9 Ų | 132.9 | 82% | 0.818 | 80% | 0.798 | S | S | * | * | | | trans | -74.3 | 125.9 | 165.8 | -170.9 | 0 | 0 | 0 | 0 | 107.7 | P125 | P125-C127 PolarHBondContact O-N 3.26Š|
| 128 | A | 58.8 | Low | 64.7 | Low | 162 Ų | 162 | 139 Ų | 139 | 100% | 1.339 | 81% | 0.808 | S | S | * | * | | | trans | -61.9 | 0 | 169.3 | 0 | 0 | 0 | 0 | 0 | 112 | | |