| 1 | M | 63.7 | Low | 65.9 | Low | 236 Ų | 236 | 146.8 Ų | 146.8 | 100% | 1.163 | 78% | 0.779 | S | S | * | * | | | | 0 | 113.5 | 0 | -157.6 | 174.6 | -80.3 | 0 | 0 | 107.5 | | |
| 2 | N | 63.9 | Low | 65.6 | Low | 146 Ų | 146 | 144.2 Ų | 144.2 | 78% | 0.781 | 77% | 0.772 | S | S | * | * | | | trans | -73.1 | 123.6 | -167.4 | -156.4 | 1.7 | 0 | 0 | 0 | 110.6 | S4 | N2-S4 PolarHBondContact OD1-OG 3.48Š|
| 3 | R | 69.5 | Low | 64.8 | Low | 228 Ų | 228 | 146.9 Ų | 146.9 | 86% | 0.86 | 78% | 0.777 | S | S | * | * | | | trans | -120.4 | 73.3 | 172 | -72.9 | -175.7 | -178.8 | 148.5 | -0.1 | 109 | N5 | R3-N5 VanDerWaalsContact C-N 3.34Å; R3-N5 PolarHBondContact O-N 3.02Å |
| 4 | S | 70.2 | Confident | 64.5 | Low | 80 Ų | 80 | 141.2 Ų | 141.2 | 56% | 0.559 | 76% | 0.755 | S | S | * | * | | | trans | -70.4 | 95.5 | 167 | -38 | 0 | 0 | 0 | 0 | 107.4 | N2 S6 | N2-S4 PolarHBondContact OD1-OG 3.48Å; S4-S6 PolarHBondContact O-N 2.83Å |
| 5 | N | 66.5 | Low | 64.3 | Low | 134 Ų | 134 | 140.2 Ų | 140.2 | 72% | 0.717 | 75% | 0.75 | S | S | * | * | | | trans | -73.2 | 72.4 | 171.8 | -119.7 | 20.7 | 0 | 0 | 0 | 108.3 | R3 F7 | R3-N5 VanDerWaalsContact C-N 3.34Å; R3-N5 PolarHBondContact O-N 3.02Å; N5-F7 HydrophobicContact CB-CD2 4.4Å; N5-F7 VanDerWaalsContact ND2-CE2 3.35Å; N5-F7 WeakPolarHBondContact ND2-CE2 3.35Å; N5-F7 PolarHBondContact O-N 2.9Å |
| 6 | S | 64.9 | Low | 64 | Low | 105 Ų | 105 | 138.4 Ų | 138.4 | 73% | 0.734 | 74% | 0.737 | S | S | * | * | | | trans | -74.7 | 69.7 | 172.2 | -62.5 | 0 | 0 | 0 | 0 | 108.6 | S4 A8 | S4-S6 PolarHBondContact O-N 2.83Å; S6-A8 PolarHBondContact O-N 2.82Å |
| 7 | F | 66.6 | Low | 63.8 | Low | 167 Ų | 167 | 133.9 Ų | 133.9 | 73% | 0.732 | 72% | 0.72 | S | S | * | * | | | trans | -71.6 | 81.2 | 154.6 | -70.3 | -70.4 | 0 | 0 | 0 | 106.3 | N5 K9 | N5-F7 HydrophobicContact CB-CD2 4.4Å; N5-F7 VanDerWaalsContact ND2-CE2 3.35Å; N5-F7 WeakPolarHBondContact ND2-CE2 3.35Å; N5-F7 PolarHBondContact O-N 2.9Å; F7-K9 PolarHBondContact O-N 2.87Å |
| 8 | A | 67.1 | Low | 63.4 | Low | 86 Ų | 86 | 134.4 Ų | 134.4 | 71% | 0.711 | 72% | 0.722 | S | S | * | * | | | trans | -58 | 97 | 159.8 | 0 | 0 | 0 | 0 | 0 | 105.2 | S6 T10 | S6-A8 PolarHBondContact O-N 2.82Å; A8-T10 VanDerWaalsContact C-N 3.29Å; A8-T10 PolarHBondContact O-N 2.87Å |
| 9 | K | 67.7 | Low | 63 | Low | 194 Ų | 194 | 135.5 Ų | 135.5 | 84% | 0.843 | 72% | 0.72 | S | S | * | * | | | trans | -57.6 | 106.7 | 166 | -70.2 | 174.5 | -176.3 | -103.5 | 0 | 103.6 | F7 T11 | F7-K9 PolarHBondContact O-N 2.87Å; K9-T11 PolarHBondContact O-N 2.9Å |
| 10 | T | 62.7 | Low | 62.6 | Low | 117 Ų | 117 | 136.2 Ų | 136.2 | 72% | 0.718 | 72% | 0.723 | S | S | * | * | | | trans | -46.8 | 111.6 | 172.3 | 51.2 | 0 | 0 | 0 | 0 | 105.5 | A8 V12 | A8-T10 VanDerWaalsContact C-N 3.29Å; A8-T10 PolarHBondContact O-N 2.87Å; T10-V12 PolarHBondContact O-N 2.67Å |
| 11 | T | 62 | Low | 62.2 | Low | 122 Ų | 122 | 132.2 Ų | 132.2 | 75% | 0.748 | 72% | 0.715 | S | S | * | * | | | trans | -56.6 | 105.8 | 165.7 | -58.1 | 0 | 0 | 0 | 0 | 103 | K9 Q13 | K9-T11 PolarHBondContact O-N 2.9Å; T11-Q13 PolarHBondContact O-N 2.8Å |
| 12 | V | 62.3 | Low | 61.8 | Low | 115 Ų | 115 | 124.9 Ų | 124.9 | 70% | 0.697 | 69% | 0.687 | S | S | * | * | | | trans | -62 | 89 | 169.2 | 178.1 | 0 | 0 | 0 | 0 | 102.9 | T10 S14 | T10-V12 PolarHBondContact O-N 2.67Å; V12-S14 PolarHBondContact O-N 2.84Å |
| 13 | Q | 55.6 | Low | 61.6 | Low | 180 Ų | 180 | 123.1 Ų | 123.1 | 84% | 0.841 | 69% | 0.686 | S | S | * | * | | | trans | -65.4 | 76.1 | 155.1 | -87.6 | -179.5 | -87.6 | 0 | 0 | 103.2 | T11 D15 | T11-Q13 PolarHBondContact O-N 2.8Å; Q13-D15 PolarHBondContact O-N 2.79Å |
| 14 | S | 61 | Low | 61 | Low | 67 Ų | 67 | 115.8 Ų | 115.8 | 47% | 0.469 | 68% | 0.675 | S | S | . | * | | | trans | -59.5 | 98.7 | 154.7 | 49.9 | 0 | 0 | 0 | 0 | 103 | V12 M16 | V12-S14 PolarHBondContact O-N 2.84Å; S14-M16 PolarHBondContact O-N 3.13Å; S14-M16 VanDerWaalsContact C-N 3.31Å |
| 15 | D | 61.5 | Low | 60.4 | Low | 126 Ų | 126 | 115.8 Ų | 115.8 | 67% | 0.674 | 67% | 0.668 | S | S | * | * | | | trans | -47.8 | 104.2 | 166 | -175.9 | -133.8 | 0 | 0 | 0 | 106.1 | Q13 S17 | Q13-D15 PolarHBondContact O-N 2.79Å; D15-S17 VanDerWaalsContact CG-OG 3.24Å; D15-S17 PolarHBondContact O-N 3.04Å; D15-S17 WeakPolarHBondContact OD1-CB 3.22Å; D15-S17 PolarHBondContact OD1-OG 2.86Å |
| 16 | M | 58.9 | Low | 59.9 | Low | 111 Ų | 111 | 113 Ų | 113 | 55% | 0.547 | 66% | 0.659 | S | S | . | * | G | 310 helix | trans | -71.8 | 7.9 | -177.2 | -70.6 | -88.6 | 178.9 | 0 | 0 | 111.1 | S14 N18 K19 | S14-M16 PolarHBondContact O-N 3.13Å; S14-M16 VanDerWaalsContact C-N 3.31Å; M16-N18 PolarHBondContact O-N 3.45Å; M16-N18 VanDerWaalsContact O-N 3.12Å; M16-K19 WeakPolarHBondContact O-CB 3.28Å; M16-K19 PolarHBondContact SD-NZ 3.27Å; M16-K19 HydrophobicContact SD-CG 4.48Å; M16-K19 WeakPolarHBondContact SD-CE 3.16Å; M16-K19 HydrophobicContact SD-CD 3.86Å; M16-K19 PolarHBondContact O-N 3.44Å; M16-K19 HydrophobicContact CB-CD 4.42Å |
| 17 | S | 59.7 | Low | 59.5 | Low | 63 Ų | 63 | 117.8 Ų | 117.8 | 44% | 0.441 | 66% | 0.661 | S | S | . | * | G | 310 helix | trans | -55.2 | -27.3 | 178.8 | 63.2 | 0 | 0 | 0 | 0 | 112.7 | D15 K19 | D15-S17 VanDerWaalsContact CG-OG 3.24Å; D15-S17 PolarHBondContact O-N 3.04Å; D15-S17 WeakPolarHBondContact OD1-CB 3.22Å; D15-S17 PolarHBondContact OD1-OG 2.86Å; S17-K19 VanDerWaalsContact C-N 3.29Å; S17-K19 PolarHBondContact O-N 2.49Å |
| 18 | N | 56.6 | Low | 59.1 | Low | 143 Ų | 143 | 114.2 Ų | 114.2 | 77% | 0.765 | 65% | 0.65 | S | S | * | * | G | 310 helix | trans | -81 | 3.3 | 177.3 | -95.4 | 19.1 | 0 | 0 | 0 | 115.2 | M16 N20 G21 | M16-N18 PolarHBondContact O-N 3.45Å; M16-N18 VanDerWaalsContact O-N 3.12Å; N18-N20 PolarHBondContact O-N 3.26Å; N18-G21 VanDerWaalsContact O-N 3.1Å; N18-G21 PolarHBondContact O-N 3.49Å |
| 19 | K | 55.7 | Low | 58.7 | Low | 155 Ų | 155 | 114 Ų | 114 | 67% | 0.674 | 64% | 0.644 | S | S | * | * | G | 310 helix | trans | -69.3 | -14.4 | 168.9 | -76.8 | -178.2 | 169.8 | 169.9 | 0 | 113.4 | M16 S17 G21 | M16-K19 WeakPolarHBondContact O-CB 3.28Å; M16-K19 PolarHBondContact SD-NZ 3.27Å; M16-K19 HydrophobicContact SD-CG 4.48Å; M16-K19 WeakPolarHBondContact SD-CE 3.16Å; M16-K19 HydrophobicContact SD-CD 3.86Å; M16-K19 PolarHBondContact O-N 3.44Å; M16-K19 HydrophobicContact CB-CD 4.42Å; S17-K19 VanDerWaalsContact C-N 3.29Å; S17-K19 PolarHBondContact O-N 2.49Å; K19-G21 VanDerWaalsContact C-N 3.28Å |
| 20 | N | 56.4 | Low | 58.1 | Low | 148 Ų | 148 | 112.6 Ų | 112.6 | 79% | 0.791 | 63% | 0.633 | S | S | * | * | G | 310 helix | trans | -83.5 | -4.7 | 171.4 | -74.5 | 67.6 | 0 | 0 | 0 | 112.9 | N18 S22 | N18-N20 PolarHBondContact O-N 3.26Å; N20-S22 PolarHBondContact O-N 3.12Å |
| 21 | G | 53 | Low | 57.9 | Low | 54 Ų | 54 | 110.5 Ų | 110.5 | 56% | 0.557 | 62% | 0.623 | S | S | * | * | S | Bend | trans | -70.7 | 98.8 | 163.6 | 0 | 0 | 0 | 0 | 0 | 108.3 | N18 K19 S23 | N18-G21 VanDerWaalsContact O-N 3.1Å; N18-G21 PolarHBondContact O-N 3.49Å; K19-G21 VanDerWaalsContact C-N 3.28Å; G21-S23 PolarHBondContact O-N 3Å; G21-S23 VanDerWaalsContact O-N 3.12Å |
| 22 | S | 55.9 | Low | 57.8 | Low | 81 Ų | 81 | 110.2 Ų | 110.2 | 57% | 0.566 | 62% | 0.617 | S | S | * | * | | | trans | -29.9 | 115.2 | 177.3 | -71.4 | 0 | 0 | 0 | 0 | 113 | N20 A24 D25 | N20-S22 PolarHBondContact O-N 3.12Å; S22-A24 PolarHBondContact O-N 3.35Å; S22-D25 PolarHBondContact O-N 3.1Å |
| 23 | S | 59.3 | Low | 57.5 | Low | 110 Ų | 110 | 110.5 Ų | 110.5 | 77% | 0.769 | 62% | 0.615 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -54.9 | -5 | 168.6 | -167.1 | 0 | 0 | 0 | 0 | 113.5 | G21 D25 | G21-S23 PolarHBondContact O-N 3Å; G21-S23 VanDerWaalsContact O-N 3.12Å; S23-D25 VanDerWaalsContact C-N 3.33Å; S23-D25 PolarHBondContact O-N 3.32Å |
| 24 | A | 57.1 | Low | 57.6 | Low | 74 Ų | 74 | 108 Ų | 108 | 61% | 0.612 | 61% | 0.605 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -68 | -24.8 | 175.2 | 0 | 0 | 0 | 0 | 0 | 113.9 | S22 | S22-A24 PolarHBondContact O-N 3.35Š|
| 25 | D | 57.1 | Low | 57.5 | Low | 80 Ų | 80 | 109.6 Ų | 109.6 | 43% | 0.428 | 61% | 0.612 | S | S | . | * | H | α-helix | trans | -91.6 | -2.7 | -171.1 | -68.2 | -51.3 | 0 | 0 | 0 | 115.7 | S22 S23 W27 N28 S29 | S22-D25 PolarHBondContact O-N 3.1Å; S23-D25 VanDerWaalsContact C-N 3.33Å; S23-D25 PolarHBondContact O-N 3.32Å; D25-W27 PolarHBondContact O-N 3.46Å; D25-N28 HydrophobicContact CB-CB 4.33Å; D25-N28 PolarHBondContact O-N 3.14Å; D25-N28 PolarHBondContact OD1-ND2 3.24Å; D25-S29 VanDerWaalsContact O-OG 3.14Å; D25-S29 PolarHBondContact O-OG 3.35Å; D25-S29 PolarHBondContact O-N 3.36Å; D25-S29 VanDerWaalsContact O-N 3.07Å |
| 26 | S | 56.4 | Low | 57.3 | Low | 76 Ų | 76 | 109.8 Ų | 109.8 | 53% | 0.531 | 61% | 0.613 | S | S | . | * | H | α-helix | trans | -66 | -26.1 | 174.9 | -77.7 | 0 | 0 | 0 | 0 | 113 | | |
| 27 | W | 57.8 | Low | 57.1 | Low | 205 Ų | 205 | 110.5 Ų | 110.5 | 78% | 0.777 | 62% | 0.624 | S | S | * | * | H | α-helix | trans | -91.2 | -25.4 | 173.1 | -60.9 | 93.4 | 0 | 0 | 0 | 112.4 | D25 S31 | D25-W27 PolarHBondContact O-N 3.46Å; W27-S31 PolarHBondContact O-OG 3.33Å |
| 28 | N | 58 | Low | 57.3 | Low | 91 Ų | 91 | 109.7 Ų | 109.7 | 49% | 0.487 | 63% | 0.626 | S | S | . | * | H | α-helix | trans | -72.3 | -39.5 | -179 | -164.6 | 11.8 | 0 | 0 | 0 | 111.8 | D25 R30 S31 | D25-N28 HydrophobicContact CB-CB 4.33Å; D25-N28 PolarHBondContact O-N 3.14Å; D25-N28 PolarHBondContact OD1-ND2 3.24Å; N28-R30 VanDerWaalsContact C-N 3.35Å; N28-R30 PolarHBondContact O-N 3.07Å; N28-S31 PolarHBondContact O-N 3.21Å |
| 29 | S | 58 | Low | 57.5 | Low | 83 Ų | 83 | 113.2 Ų | 113.2 | 58% | 0.58 | 63% | 0.629 | S | S | * | * | H | α-helix | trans | -68.9 | -29 | -175.3 | -58.4 | 0 | 0 | 0 | 0 | 113.9 | D25 | D25-S29 VanDerWaalsContact O-OG 3.14Å; D25-S29 PolarHBondContact O-OG 3.35Å; D25-S29 PolarHBondContact O-N 3.36Å; D25-S29 VanDerWaalsContact O-N 3.07Å |
| 30 | R | 55 | Low | 57.5 | Low | 163 Ų | 163 | 117 Ų | 117 | 62% | 0.615 | 64% | 0.638 | S | S | * | * | H | α-helix | trans | -78.6 | -21 | -179.3 | -66.6 | -178.2 | -177.5 | 139.6 | 1.1 | 113.5 | N28 N32 I34 | N28-R30 VanDerWaalsContact C-N 3.35Å; N28-R30 PolarHBondContact O-N 3.07Å; R30-N32 PolarHBondContact O-N 3.48Å; R30-I34 WeakPolarHBondContact O-CG1 3.33Å; R30-I34 WeakPolarHBondContact O-CD1 3.47Å; R30-I34 VanDerWaalsContact O-CD1 3.28Å |
| 31 | S | 58.2 | Low | 57.7 | Low | 74 Ų | 74 | 115.5 Ų | 115.5 | 52% | 0.517 | 64% | 0.64 | S | S | . | * | H | α-helix | trans | -75.3 | -24.5 | -170.4 | -61.9 | 0 | 0 | 0 | 0 | 113.1 | W27 N28 V35 | W27-S31 PolarHBondContact O-OG 3.33Å; N28-S31 PolarHBondContact O-N 3.21Å; S31-V35 WeakPolarHBondContact O-CG2 3.37Å |
| 32 | N | 59.7 | Low | 57.9 | Low | 115 Ų | 115 | 123 Ų | 123 | 62% | 0.615 | 66% | 0.657 | S | S | * | * | H | α-helix | trans | -86.3 | -24.8 | -179.6 | -78.5 | -28 | 0 | 0 | 0 | 114.3 | R30 | R30-N32 PolarHBondContact O-N 3.48Å |
| 33 | D | 57 | Low | 57.7 | Low | 122 Ų | 122 | 132.3 Ų | 132.3 | 65% | 0.652 | 69% | 0.687 | S | S | * | * | H | α-helix | trans | -81.4 | -27 | -179.5 | -71.1 | -25.3 | 0 | 0 | 0 | 112.9 | V35 N36 T37 | D33-V35 PolarHBondContact O-N 3.24Å; D33-N36 PolarHBondContact O-N 3.12Å; D33-T37 PolarHBondContact O-OG1 2.84Å |
| 34 | I | 58.3 | Low | 57.7 | Low | 126 Ų | 126 | 133.4 Ų | 133.4 | 65% | 0.646 | 68% | 0.683 | S | S | * | * | H | α-helix | trans | -70.5 | -33.9 | -177.1 | -64.2 | 164.9 | 0 | 0 | 0 | 111.5 | R30 N36 | R30-I34 WeakPolarHBondContact O-CG1 3.33Å; R30-I34 WeakPolarHBondContact O-CD1 3.47Å; R30-I34 VanDerWaalsContact O-CD1 3.28Å; I34-N36 VanDerWaalsContact C-N 3.34Å |
| 35 | V | 57.9 | Low | 57.7 | Low | 102 Ų | 102 | 136.5 Ų | 136.5 | 62% | 0.618 | 69% | 0.687 | S | S | * | * | H | α-helix | trans | -75.6 | -23.1 | -179.5 | -111.6 | 0 | 0 | 0 | 0 | 113.1 | S31 D33 | S31-V35 WeakPolarHBondContact O-CG2 3.37Å; D33-V35 PolarHBondContact O-N 3.24Å |
| 36 | N | 57.4 | Low | 57.7 | Low | 129 Ų | 129 | 139.7 Ų | 139.7 | 69% | 0.69 | 70% | 0.701 | S | S | * | * | H | α-helix | trans | -88.9 | -8.8 | -178.2 | -92 | -23.8 | 0 | 0 | 0 | 114.8 | D33 I34 G38 | D33-N36 PolarHBondContact O-N 3.12Å; I34-N36 VanDerWaalsContact C-N 3.34Å; N36-G38 VanDerWaalsContact C-N 3.25Å; N36-G38 PolarHBondContact O-N 3.07Å |
| 37 | T | 55.4 | Low | 57.8 | Low | 126 Ų | 126 | 143.4 Ų | 143.4 | 77% | 0.773 | 71% | 0.711 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -82.9 | -0.6 | 171.6 | 9.6 | 0 | 0 | 0 | 0 | 113.5 | D33 | D33-T37 PolarHBondContact O-OG1 2.84Š|
| 38 | G | 62.3 | Low | 57.8 | Low | 47 Ų | 47 | 139.6 Ų | 139.6 | 49% | 0.485 | 71% | 0.707 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -90.7 | -4.3 | -175.5 | 0 | 0 | 0 | 0 | 0 | 117.7 | N36 | N36-G38 VanDerWaalsContact C-N 3.25Å; N36-G38 PolarHBondContact O-N 3.07Å |
| 39 | R | 61.5 | Low | 57.8 | Low | 216 Ų | 216 | 142.8 Ų | 142.8 | 82% | 0.815 | 72% | 0.722 | S | S | * | * | | | trans | -119.2 | 82.2 | -176.6 | -72.1 | -177.9 | 165.1 | 118 | -4.2 | 110.7 | | |
| 40 | R | 55.2 | Low | 57.8 | Low | 234 Ų | 234 | 147.1 Ų | 147.1 | 88% | 0.883 | 73% | 0.732 | S | S | * | * | | | | 41 | 116.6 | 100.9 | -73.3 | -174.8 | 165.2 | 99.2 | -5.1 | 114.9 | | |
| 41 | S | 61 | Low | 58 | Low | 117 Ų | 117 | 145.8 Ų | 145.8 | 82% | 0.818 | 74% | 0.741 | S | S | * | * | | | | -144.6 | 116.7 | 111.7 | 52.5 | 0 | 0 | 0 | 0 | 109.3 | K43 | S41-K43 PolarHBondContact O-N 3.07Š|
| 42 | K | 57.5 | Low | 58 | Low | 211 Ų | 211 | 151.8 Ų | 151.8 | 92% | 0.917 | 76% | 0.76 | S | S | * | * | | | trans | -67.5 | 108.8 | 160.4 | -79.2 | 177.6 | 170.3 | 176.5 | 0 | 105.9 | | |
| 43 | K | 52.8 | Low | 57.8 | Low | 277 Ų | 277 | 155.2 Ų | 155.2 | 100% | 1.204 | 77% | 0.773 | S | S | * | * | | | trans | -163.9 | 0 | 148.2 | -106.8 | -178.1 | -174.9 | -172.3 | 0 | 108.8 | S41 | S41-K43 PolarHBondContact O-N 3.07Š|