| 1 | M | 62.1 | Low | 67.1 | Low | 226 Ų | 226 | 154.2 Ų | 154.2 | 100% | 1.113 | 82% | 0.822 | S | S | * | * | | | | 0 | 127 | 0 | -64.6 | 173.4 | 179.2 | 0 | 0 | 105.6 | E3 | M1-E3 PolarHBondContact O-N 3.17Š|
| 2 | P | 65 | Low | 66.7 | Low | 124 Ų | 124 | 147.3 Ų | 147.3 | 81% | 0.805 | 82% | 0.815 | S | S | * | * | | | trans | -62.4 | 122.6 | 175 | 26.9 | -30.7 | 0 | 0 | 0 | 107.3 | C4 | P2-C4 PolarHBondContact O-N 2.96Å; P2-C4 VanDerWaalsContact O-N 3.07Å |
| 3 | E | 64.9 | Low | 66.8 | Low | 188 Ų | 188 | 149.6 Ų | 149.6 | 88% | 0.879 | 83% | 0.825 | S | S | * | * | | | trans | -64 | 109.7 | 176.8 | -65.9 | 157.9 | 106 | 0 | 0 | 106.5 | M1 D5 | M1-E3 PolarHBondContact O-N 3.17Å; E3-D5 PolarHBondContact O-N 3.07Å |
| 4 | C | 69.8 | Low | 66.7 | Low | 87 Ų | 87 | 143.1 Ų | 143.1 | 59% | 0.588 | 81% | 0.81 | S | S | * | * | | | trans | -63.3 | 105.9 | 174.7 | -67.2 | 0 | 0 | 0 | 0 | 107.8 | P2 W6 | P2-C4 PolarHBondContact O-N 2.96Å; P2-C4 VanDerWaalsContact O-N 3.07Å; C4-W6 VanDerWaalsContact C-N 3.25Å; C4-W6 HydrophobicContact CB-CD2 4.2Å; C4-W6 VanDerWaalsContact CB-CE2 3.5Å; C4-W6 HydrophobicContact CB-CG 4.33Å; C4-W6 HydrophobicContact CB-CZ2 3.9Å; C4-W6 PolarHBondContact O-N 2.9Å |
| 5 | D | 70.3 | Confident | 67.2 | Low | 129 Ų | 129 | 137.7 Ų | 137.7 | 69% | 0.69 | 80% | 0.799 | S | S | * | * | | | trans | -73 | 82.9 | 176 | -152.8 | -70 | 0 | 0 | 0 | 108.2 | E3 R7 | E3-D5 PolarHBondContact O-N 3.07Å; D5-R7 WeakPolarHBondContact OD1-CD 3.37Å; D5-R7 WeakPolarHBondContact OD1-CG 3.32Å; D5-R7 PolarHBondContact O-N 3Å |
| 6 | W | 66.3 | Low | 67.5 | Low | 223 Ų | 223 | 142.5 Ų | 142.5 | 85% | 0.845 | 80% | 0.799 | S | S | * | * | | | trans | -75.1 | 45.5 | -177.9 | -63.9 | 107 | 0 | 0 | 0 | 112.6 | C4 Q8 | C4-W6 VanDerWaalsContact C-N 3.25Å; C4-W6 HydrophobicContact CB-CD2 4.2Å; C4-W6 VanDerWaalsContact CB-CE2 3.5Å; C4-W6 HydrophobicContact CB-CG 4.33Å; C4-W6 HydrophobicContact CB-CZ2 3.9Å; C4-W6 PolarHBondContact O-N 2.9Å; W6-Q8 PolarHBondContact O-N 2.87Å |
| 7 | R | 73.6 | Confident | 67.7 | Low | 212 Ų | 212 | 139.8 Ų | 139.8 | 80% | 0.8 | 78% | 0.782 | S | S | * | * | | | trans | -63.8 | 107.9 | 166.6 | -86 | 174.1 | 153.3 | 176.5 | -6 | 108.1 | D5 | D5-R7 WeakPolarHBondContact OD1-CD 3.37Å; D5-R7 WeakPolarHBondContact OD1-CG 3.32Å; D5-R7 PolarHBondContact O-N 3Å |
| 8 | Q | 65.8 | Low | 67.9 | Low | 176 Ų | 176 | 136.9 Ų | 136.9 | 82% | 0.822 | 77% | 0.765 | S | S | * | * | | | trans | -55.5 | 125.3 | 170.1 | -67.4 | -174.7 | -88.6 | 0 | 0 | 107.7 | W6 S10 | W6-Q8 PolarHBondContact O-N 2.87Å; Q8-S10 PolarHBondContact O-N 2.93Å |
| 9 | P | 67.1 | Low | 68.1 | Low | 123 Ų | 123 | 133.6 Ų | 133.6 | 80% | 0.799 | 75% | 0.752 | S | S | * | * | | | trans | -61.3 | 113.7 | 176.8 | 22.3 | -30.1 | 0 | 0 | 0 | 108.6 | G11 | P9-G11 VanDerWaalsContact C-N 3.35Å; P9-G11 PolarHBondContact O-N 3.01Å |
| 10 | S | 67.5 | Low | 67.9 | Low | 132 Ų | 132 | 134.2 Ų | 134.2 | 92% | 0.923 | 75% | 0.752 | S | S | * | * | S | Bend | trans | -70.1 | 90.8 | 176.5 | -54 | 0 | 0 | 0 | 0 | 109.2 | Q8 | Q8-S10 PolarHBondContact O-N 2.93Š|
| 11 | G | 66.1 | Low | 68 | Low | 76 Ų | 76 | 134.4 Ų | 134.4 | 78% | 0.784 | 75% | 0.751 | S | S | * | * | S | Bend | trans | 145.2 | 83.1 | 177.4 | 0 | 0 | 0 | 0 | 0 | 111.6 | P9 | P9-G11 VanDerWaalsContact C-N 3.35Å; P9-G11 PolarHBondContact O-N 3.01Å |
| 12 | G | 62.4 | Low | 68.2 | Low | 71 Ų | 71 | 128.4 Ų | 128.4 | 73% | 0.732 | 73% | 0.727 | S | S | * | * | | | trans | 161.9 | 84.4 | 171.7 | 0 | 0 | 0 | 0 | 0 | 110.4 | G14 | G12-G14 PolarHBondContact O-N 2.87Š|
| 13 | D | 67 | Low | 68.1 | Low | 178 Ų | 178 | 125.5 Ų | 125.5 | 95% | 0.952 | 72% | 0.72 | S | S | * | * | | | trans | -72.2 | 53.2 | 150.8 | -144.1 | -97.8 | 0 | 0 | 0 | 107.9 | G15 | D13-G15 PolarHBondContact O-N 3.11Å; D13-G15 VanDerWaalsContact O-N 3.13Å |
| 14 | G | 66.4 | Low | 68 | Low | 59 Ų | 59 | 125.1 Ų | 125.1 | 61% | 0.608 | 72% | 0.718 | S | S | * | * | | | trans | -84.2 | 79.2 | 172.6 | 0 | 0 | 0 | 0 | 0 | 105.5 | G12 W16 | G12-G14 PolarHBondContact O-N 2.87Å; G14-W16 PolarHBondContact O-N 3.13Å; G14-W16 VanDerWaalsContact O-N 3.11Å |
| 15 | G | 73.6 | Confident | 67.7 | Low | 62 Ų | 62 | 131.1 Ų | 131.1 | 64% | 0.639 | 73% | 0.728 | S | S | * | * | | | trans | -41.1 | 122.2 | 172.3 | 0 | 0 | 0 | 0 | 0 | 108.9 | D13 D17 | D13-G15 PolarHBondContact O-N 3.11Å; D13-G15 VanDerWaalsContact O-N 3.13Å; G15-D17 PolarHBondContact O-N 3.14Å; G15-D17 VanDerWaalsContact O-N 3.14Å |
| 16 | W | 72.4 | Confident | 67.3 | Low | 214 Ų | 214 | 131.1 Ų | 131.1 | 81% | 0.811 | 73% | 0.728 | S | S | * | * | | | trans | -65.3 | 119.7 | -178.3 | 3.8 | -49 | 0 | 0 | 0 | 104.5 | G14 L18 | G14-W16 PolarHBondContact O-N 3.13Å; G14-W16 VanDerWaalsContact O-N 3.11Å; W16-L18 PolarHBondContact O-N 2.81Å; W16-L18 WeakPolarHBondContact O-CG 3.44Å; W16-L18 HydrophobicContact CZ3-CD2 3.97Å; W16-L18 VanDerWaalsContact CE3-CD2 3.43Å; W16-L18 HydrophobicContact CE3-CD2 3.43Å; W16-L18 HydrophobicContact CD2-CD2 4.21Å; W16-L18 VanDerWaalsContact C-N 3.31Å |
| 17 | D | 71.6 | Confident | 67 | Low | 96 Ų | 96 | 125.1 Ų | 125.1 | 51% | 0.513 | 72% | 0.721 | S | S | . | * | | | trans | -66.7 | 94.7 | -179.2 | -179.1 | 36.7 | 0 | 0 | 0 | 109 | G15 S19 L20 | G15-D17 PolarHBondContact O-N 3.14Å; G15-D17 VanDerWaalsContact O-N 3.14Å; D17-S19 PolarHBondContact O-N 3.2Å; D17-S19 WeakPolarHBondContact OD1-CB 3.16Å; D17-S19 PolarHBondContact OD1-N 3.35Å; D17-S19 PolarHBondContact OD1-OG 3.32Å; D17-L20 PolarHBondContact O-N 2.62Å |
| 18 | L | 71.3 | Confident | 66.4 | Low | 89 Ų | 89 | 122 Ų | 122 | 47% | 0.466 | 72% | 0.719 | S | S | . | * | G | 310 helix | trans | -69.5 | -8.5 | 179.3 | -53.7 | 179.2 | 0 | 0 | 0 | 111.5 | W16 L20 L21 T22 | W16-L18 PolarHBondContact O-N 2.81Å; W16-L18 WeakPolarHBondContact O-CG 3.44Å; W16-L18 HydrophobicContact CZ3-CD2 3.97Å; W16-L18 VanDerWaalsContact CE3-CD2 3.43Å; W16-L18 HydrophobicContact CE3-CD2 3.43Å; W16-L18 HydrophobicContact CD2-CD2 4.21Å; W16-L18 VanDerWaalsContact C-N 3.31Å; L18-L20 PolarHBondContact O-N 3.4Å; L18-L21 HydrophobicContact CB-CD1 4.35Å; L18-L21 PolarHBondContact O-N 3.32Å; L18-L21 WeakPolarHBondContact O-CB 3.36Å; L18-L21 HydrophobicContact CD2-CD1 3.56Å; L18-L21 WeakPolarHBondContact O-CA 3.42Å; L18-T22 PolarHBondContact O-N 2.99Å; L18-T22 VanDerWaalsContact O-N 3.1Å; L18-T22 PolarHBondContact O-OG1 3.18Å |
| 19 | S | 70.1 | Confident | 66 | Low | 74 Ų | 74 | 116.6 Ų | 116.6 | 52% | 0.517 | 71% | 0.711 | S | S | . | * | G | 310 helix | trans | -58.5 | -25.6 | 173.1 | -44.6 | 0 | 0 | 0 | 0 | 111.8 | D17 T22 | D17-S19 PolarHBondContact O-N 3.2Å; D17-S19 WeakPolarHBondContact OD1-CB 3.16Å; D17-S19 PolarHBondContact OD1-N 3.35Å; D17-S19 PolarHBondContact OD1-OG 3.32Å; S19-T22 WeakPolarHBondContact CA-OG1 3.47Å; S19-T22 CarbonylContact O-C 3.58Å; S19-T22 PolarHBondContact O-OG1 2.62Å |
| 20 | L | 65.4 | Low | 65.6 | Low | 145 Ų | 145 | 120.4 Ų | 120.4 | 76% | 0.759 | 71% | 0.71 | S | S | * | * | G | 310 helix | trans | -74.3 | -23.1 | 172.5 | -60.9 | 177.7 | 0 | 0 | 0 | 113.6 | D17 L18 | D17-L20 PolarHBondContact O-N 2.62Å; L18-L20 PolarHBondContact O-N 3.4Å |
| 21 | L | 68.9 | Low | 65.4 | Low | 138 Ų | 138 | 124.4 Ų | 124.4 | 72% | 0.723 | 70% | 0.704 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -86.5 | -37.7 | 178.4 | -63.2 | 170.5 | 0 | 0 | 0 | 111.3 | L18 G23 | L18-L21 HydrophobicContact CB-CD1 4.35Å; L18-L21 PolarHBondContact O-N 3.32Å; L18-L21 WeakPolarHBondContact O-CB 3.36Å; L18-L21 HydrophobicContact CD2-CD1 3.56Å; L18-L21 WeakPolarHBondContact O-CA 3.42Å; L21-G23 PolarHBondContact O-N 3.1Å |
| 22 | T | 67 | Low | 65.1 | Low | 101 Ų | 101 | 126.1 Ų | 126.1 | 62% | 0.62 | 70% | 0.696 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77.8 | 76.7 | 166.4 | 50.7 | 0 | 0 | 0 | 0 | 107.5 | L18 S19 E24 | L18-T22 PolarHBondContact O-N 2.99Å; L18-T22 VanDerWaalsContact O-N 3.1Å; L18-T22 PolarHBondContact O-OG1 3.18Å; S19-T22 WeakPolarHBondContact CA-OG1 3.47Å; S19-T22 CarbonylContact O-C 3.58Å; S19-T22 PolarHBondContact O-OG1 2.62Å; T22-E24 PolarHBondContact O-N 2.86Å |
| 23 | G | 62.4 | Low | 65.2 | Low | 63 Ų | 63 | 131.7 Ų | 131.7 | 65% | 0.649 | 70% | 0.7 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -57 | 75.4 | -177.1 | 0 | 0 | 0 | 0 | 0 | 114.1 | L21 R25 | L21-G23 PolarHBondContact O-N 3.1Å; G23-R25 PolarHBondContact O-N 2.89Å |
| 24 | E | 63.1 | Low | 64.5 | Low | 180 Ų | 180 | 127.9 Ų | 127.9 | 84% | 0.841 | 69% | 0.693 | S | S | * | * | | | trans | -71.7 | 70.4 | 147.4 | -164.4 | 174.7 | 99.6 | 0 | 0 | 105.3 | T22 D26 | T22-E24 PolarHBondContact O-N 2.86Å; E24-D26 PolarHBondContact O-N 2.72Å |
| 25 | R | 63.2 | Low | 63.8 | Low | 213 Ų | 213 | 137 Ų | 137 | 80% | 0.804 | 71% | 0.71 | S | S | * | * | | | trans | -60.2 | 94.9 | 162.3 | 178.9 | 177.3 | -177.1 | -166.9 | 0.2 | 103.9 | G23 S27 | G23-R25 PolarHBondContact O-N 2.89Å; R25-S27 PolarHBondContact O-N 2.82Å; R25-S27 PolarHBondContact O-OG 2.8Å |
| 26 | D | 62.1 | Low | 62.7 | Low | 128 Ų | 128 | 146.6 Ų | 146.6 | 68% | 0.684 | 74% | 0.738 | S | S | * | * | | | trans | -43.1 | 100.6 | 165.6 | -173.1 | -87.6 | 0 | 0 | 0 | 106.1 | E24 D28 | E24-D26 PolarHBondContact O-N 2.72Å; D26-D28 PolarHBondContact OD1-N 3.36Å; D26-D28 WeakPolarHBondContact OD1-CB 3.29Å; D26-D28 PolarHBondContact O-N 3.4Å; D26-D28 VanDerWaalsContact OD1-CB 3.29Å |
| 27 | S | 60 | Low | 62.2 | Low | 98 Ų | 98 | 143.3 Ų | 143.3 | 69% | 0.685 | 73% | 0.734 | S | S | * | * | | | trans | -95.8 | 38 | -177.5 | -65.4 | 0 | 0 | 0 | 0 | 107 | R25 G29 | R25-S27 PolarHBondContact O-N 2.82Å; R25-S27 PolarHBondContact O-OG 2.8Å; S27-G29 PolarHBondContact O-N 3.15Å; S27-G29 VanDerWaalsContact O-N 3.15Å |
| 28 | D | 60.3 | Low | 61.7 | Low | 145 Ų | 145 | 145.7 Ų | 145.7 | 78% | 0.775 | 75% | 0.746 | S | S | * | * | | | trans | -85.3 | 35.3 | 169 | -140.4 | -103.4 | 0 | 0 | 0 | 111 | D26 | D26-D28 PolarHBondContact OD1-N 3.36Å; D26-D28 WeakPolarHBondContact OD1-CB 3.29Å; D26-D28 PolarHBondContact O-N 3.4Å; D26-D28 VanDerWaalsContact OD1-CB 3.29Å |
| 29 | G | 57.5 | Low | 61.1 | Low | 63 Ų | 63 | 148.9 Ų | 148.9 | 65% | 0.649 | 76% | 0.761 | S | S | * | * | | | trans | -104.5 | 40.9 | 173.7 | 0 | 0 | 0 | 0 | 0 | 111.7 | S27 R31 | S27-G29 PolarHBondContact O-N 3.15Å; S27-G29 VanDerWaalsContact O-N 3.15Å; G29-R31 PolarHBondContact O-N 2.82Å |
| 30 | R | 59.6 | Low | 60.6 | Low | 203 Ų | 203 | 153.3 Ų | 153.3 | 77% | 0.766 | 78% | 0.775 | S | S | * | * | | | trans | -68.8 | 82.3 | 168.1 | -172.6 | 175.7 | 176.8 | 166 | 2.9 | 109 | D32 | R30-D32 VanDerWaalsContact NE-CG 3.26Å; R30-D32 IonicContact NH2-OD2 3.56Å; R30-D32 PolarHBondContact NH2-OD1 2.75Å; R30-D32 IonicContact NH2-OD1 2.96Å; R30-D32 PolarHBondContact NE-OD2 2.96Å; R30-D32 IonicContact NE-OD2 2.75Å; R30-D32 PolarHBondContact NE-OD1 2.84Å; R30-D32 IonicContact NE-OD1 3Å; R30-D32 IonicContact CZ-OD2 3.54Å; R30-D32 IonicContact CZ-OD1 3.43Å; R30-D32 WeakPolarHBondContact CG-OD2 3.46Å; R30-D32 WeakPolarHBondContact CD-OD2 3.33Å |
| 31 | R | 62.6 | Low | 60.3 | Low | 216 Ų | 216 | 153.8 Ų | 153.8 | 82% | 0.815 | 78% | 0.776 | S | S | * | * | | | trans | -90.4 | 90.5 | 159.2 | -77.9 | 178.3 | 162.3 | -166.9 | -4.2 | 106.9 | G29 F33 | G29-R31 PolarHBondContact O-N 2.82Å; R31-F33 HydrophobicContact CB-CD2 4.17Å; R31-F33 PolarHBondContact O-N 3Å |
| 32 | D | 60.4 | Low | 59.7 | Low | 113 Ų | 113 | 154.9 Ų | 154.9 | 60% | 0.604 | 78% | 0.78 | S | S | * | * | | | trans | -62.6 | 88.2 | 166 | -63.7 | -78.8 | 0 | 0 | 0 | 108.8 | R30 | R30-D32 VanDerWaalsContact NE-CG 3.26Å; R30-D32 IonicContact NH2-OD2 3.56Å; R30-D32 PolarHBondContact NH2-OD1 2.75Å; R30-D32 IonicContact NH2-OD1 2.96Å; R30-D32 PolarHBondContact NE-OD2 2.96Å; R30-D32 IonicContact NE-OD2 2.75Å; R30-D32 PolarHBondContact NE-OD1 2.84Å; R30-D32 IonicContact NE-OD1 3Å; R30-D32 IonicContact CZ-OD2 3.54Å; R30-D32 IonicContact CZ-OD1 3.43Å; R30-D32 WeakPolarHBondContact CG-OD2 3.46Å; R30-D32 WeakPolarHBondContact CD-OD2 3.33Å |
| 33 | F | 64.6 | Low | 59.2 | Low | 188 Ų | 188 | 158.7 Ų | 158.7 | 83% | 0.825 | 79% | 0.791 | S | S | * | * | | | trans | -107 | 75.9 | 156.9 | -80.7 | -83.1 | 0 | 0 | 0 | 107.9 | R31 | R31-F33 HydrophobicContact CB-CD2 4.17Å; R31-F33 PolarHBondContact O-N 3Å |
| 34 | A | 51.8 | Low | 59 | Low | 97 Ų | 97 | 166.1 Ų | 166.1 | 80% | 0.802 | 80% | 0.802 | S | S | * | * | | | trans | -135 | 84.9 | 159.5 | 0 | 0 | 0 | 0 | 0 | 107.7 | | |
| 35 | R | 51.5 | Low | 58.6 | Low | 252 Ų | 252 | 164.9 Ų | 164.9 | 95% | 0.951 | 80% | 0.799 | S | S | * | * | | | trans | -72.5 | 110.8 | 157.3 | 170.6 | -171.5 | -166.8 | 163.9 | 4.3 | 106.7 | | |
| 36 | E | 50.1 | Low | 58.2 | Low | 263 Ų | 263 | 160.5 Ų | 160.5 | 100% | 1.229 | 80% | 0.799 | S | S | * | * | | | trans | -163.1 | 0 | 141.1 | -167.6 | 159.8 | 82.9 | 0 | 0 | 109.7 | | |