| 1 | Y | 48.6 | Very low | 53.8 | Low | 294 Ų | 294 | 127.7 Ų | 127.7 | 100% | 1.153 | 72% | 0.718 | S | S | * | * | | | | 0 | 75.4 | 0 | -71.5 | -88.6 | 0 | 0 | 0 | 108.5 | | |
| 2 | G | 44.7 | Very low | 54.1 | Low | 80 Ų | 80 | 126.3 Ų | 126.3 | 83% | 0.825 | 70% | 0.699 | S | S | * | * | | | trans | -92.4 | 127.2 | -171.1 | 0 | 0 | 0 | 0 | 0 | 111.6 | | |
| 3 | Y | 49.1 | Very low | 54.1 | Low | 203 Ų | 203 | 128.2 Ų | 128.2 | 80% | 0.796 | 70% | 0.703 | S | S | * | * | | | trans | -27.7 | 133.9 | 171.9 | -126.3 | -107.6 | 0 | 0 | 0 | 115.3 | H5 | Y3-H5 PolarHBondContact O-N 3.3Å; Y3-H5 VanDerWaalsContact O-N 3.11Å |
| 4 | P | 56.1 | Low | 54.5 | Low | 114 Ų | 114 | 127.4 Ų | 127.4 | 74% | 0.74 | 70% | 0.696 | S | S | * | * | | | trans | -75.5 | 106.1 | 174.5 | 31.2 | -29.3 | 0 | 0 | 0 | 108.5 | | |
| 5 | H | 55.5 | Low | 54.2 | Low | 141 Ų | 141 | 123.6 Ų | 123.6 | 65% | 0.653 | 68% | 0.675 | S | S | * | * | | | trans | -65.2 | 128.2 | 166.1 | -68.6 | -75.9 | 0 | 0 | 0 | 108.4 | Y3 G7 A8 | Y3-H5 PolarHBondContact O-N 3.3Å; Y3-H5 VanDerWaalsContact O-N 3.11Å; H5-G7 VanDerWaalsContact C-N 3.32Å; H5-G7 PolarHBondContact O-N 3.43Å; H5-A8 HydrophobicContact CB-CB 4.17Å; H5-A8 PolarHBondContact O-N 3.48Å |
| 6 | P | 51.8 | Low | 54.4 | Low | 140 Ų | 140 | 122.3 Ų | 122.3 | 91% | 0.909 | 67% | 0.674 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -65.5 | 96.4 | 173 | 26.3 | -30.3 | 0 | 0 | 0 | 107.8 | | |
| 7 | G | 55.4 | Low | 54.6 | Low | 83 Ų | 83 | 118.1 Ų | 118.1 | 86% | 0.856 | 66% | 0.659 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 128.6 | -5.7 | -174.1 | 0 | 0 | 0 | 0 | 0 | 115.3 | H5 F9 | H5-G7 VanDerWaalsContact C-N 3.32Å; H5-G7 PolarHBondContact O-N 3.43Å; G7-F9 PolarHBondContact O-N 3.02Å |
| 8 | A | 57.8 | Low | 54.8 | Low | 67 Ų | 67 | 120.7 Ų | 120.7 | 55% | 0.554 | 66% | 0.657 | S | S | * | * | | | trans | -71.7 | 112 | 171.6 | 0 | 0 | 0 | 0 | 0 | 109.9 | H5 N10 | H5-A8 HydrophobicContact CB-CB 4.17Å; H5-A8 PolarHBondContact O-N 3.48Å; A8-N10 PolarHBondContact O-N 3.43Å; A8-N10 VanDerWaalsContact O-N 3.07Å |
| 9 | F | 59.8 | Low | 55 | Low | 161 Ų | 161 | 120.3 Ų | 120.3 | 71% | 0.706 | 65% | 0.654 | S | S | * | * | | | trans | -47.2 | 110 | 174.2 | -174.1 | -93.8 | 0 | 0 | 0 | 110.5 | G7 P11 L14 | G7-F9 PolarHBondContact O-N 3.02Å; F9-P11 HydrophobicContact CD1-CB 4.4Å; F9-P11 HydrophobicContact CE1-CB 4.24Å; F9-P11 WeakPolarHBondContact O-CD 3.44Å; F9-L14 HydrophobicContact CD1-CD1 4.16Å; F9-L14 HydrophobicContact CD2-CD1 3.69Å; F9-L14 HydrophobicContact CE1-CD1 3.72Å; F9-L14 HydrophobicContact CE2-CD1 3.2Å; F9-L14 HydrophobicContact CE2-CG 4.48Å; F9-L14 HydrophobicContact CG-CD1 4.16Å; F9-L14 HydrophobicContact CZ-CD1 3.25Å |
| 10 | N | 55.2 | Low | 55.1 | Low | 71 Ų | 71 | 119 Ų | 119 | 38% | 0.38 | 65% | 0.646 | S | S | . | * | | | trans | -87.4 | 102 | 174.4 | -171.7 | -10.8 | 0 | 0 | 0 | 108.2 | A8 F12 M13 | A8-N10 PolarHBondContact O-N 3.43Å; A8-N10 VanDerWaalsContact O-N 3.07Å; N10-F12 PolarHBondContact O-N 3.08Å; N10-F12 VanDerWaalsContact O-N 3.12Å; N10-F12 PolarHBondContact OD1-N 3.42Å; N10-M13 HydrophobicContact CB-CB 4.2Å; N10-M13 HydrophobicContact CB-CG 3.95Å; N10-M13 HydrophobicContact CB-SD 3.81Å; N10-M13 WeakPolarHBondContact ND2-CG 3.44Å; N10-M13 PolarHBondContact ND2-SD 3.33Å; N10-M13 VanDerWaalsContact ND2-SD 3.4Å; N10-M13 PolarHBondContact O-N 3.44Å |
| 11 | P | 57.8 | Low | 55.1 | Low | 51 Ų | 51 | 115.7 Ų | 115.7 | 33% | 0.331 | 64% | 0.635 | S | S | . | * | H | α-helix | trans | -64.2 | -21.8 | -173.6 | 27.9 | -35.4 | 0 | 0 | 0 | 112.5 | F9 | F9-P11 HydrophobicContact CD1-CB 4.4Å; F9-P11 HydrophobicContact CE1-CB 4.24Å; F9-P11 WeakPolarHBondContact O-CD 3.44Å |
| 12 | F | 57.4 | Low | 55.5 | Low | 110 Ų | 110 | 104.4 Ų | 104.4 | 48% | 0.482 | 60% | 0.603 | S | S | . | * | H | α-helix | trans | -80.8 | -15.6 | 178.7 | -54.2 | -71.7 | 0 | 0 | 0 | 113.4 | N10 L19 | N10-F12 PolarHBondContact O-N 3.08Å; N10-F12 VanDerWaalsContact O-N 3.12Å; N10-F12 PolarHBondContact OD1-N 3.42Å; F12-L19 HydrophobicContact CD1-CD1 3.96Å; F12-L19 HydrophobicContact CE1-CD1 4.41Å |
| 13 | M | 53.7 | Low | 55.8 | Low | 152 Ų | 152 | 109.1 Ų | 109.1 | 75% | 0.749 | 60% | 0.597 | S | S | * | * | H | α-helix | trans | -84.7 | -21.7 | 174.9 | -73.2 | 178.8 | 67.5 | 0 | 0 | 113.1 | N10 | N10-M13 HydrophobicContact CB-CB 4.2Å; N10-M13 HydrophobicContact CB-CG 3.95Å; N10-M13 HydrophobicContact CB-SD 3.81Å; N10-M13 WeakPolarHBondContact ND2-CG 3.44Å; N10-M13 PolarHBondContact ND2-SD 3.33Å; N10-M13 VanDerWaalsContact ND2-SD 3.4Å; N10-M13 PolarHBondContact O-N 3.44Å |
| 14 | L | 60.8 | Low | 56.2 | Low | 116 Ų | 116 | 103.7 Ų | 103.7 | 61% | 0.607 | 58% | 0.58 | S | S | * | * | H | α-helix | trans | -86.7 | -20.9 | -179 | -76.2 | 137.3 | 0 | 0 | 0 | 113 | F9 | F9-L14 HydrophobicContact CD1-CD1 4.16Å; F9-L14 HydrophobicContact CD2-CD1 3.69Å; F9-L14 HydrophobicContact CE1-CD1 3.72Å; F9-L14 HydrophobicContact CE2-CD1 3.2Å; F9-L14 HydrophobicContact CE2-CG 4.48Å; F9-L14 HydrophobicContact CG-CD1 4.16Å; F9-L14 HydrophobicContact CZ-CD1 3.25Å |
| 15 | N | 49 | Very low | 56.1 | Low | 71 Ų | 71 | 102.9 Ų | 102.9 | 38% | 0.38 | 57% | 0.573 | S | S | . | * | | | trans | -156.1 | 99.8 | 174.1 | -167.3 | -9 | 0 | 0 | 0 | 111.5 | A17 W18 | N15-A17 PolarHBondContact O-N 3.5Å; N15-A17 VanDerWaalsContact O-N 3.13Å; N15-A17 WeakPolarHBondContact OD1-CB 3.34Å; N15-A17 PolarHBondContact OD1-N 3.49Å; N15-A17 VanDerWaalsContact OD1-N 3.08Å; N15-W18 WeakPolarHBondContact O-CB 3.3Å; N15-W18 PolarHBondContact O-N 3.48Å |
| 16 | P | 57.1 | Low | 55.8 | Low | 103 Ų | 103 | 106 Ų | 106 | 67% | 0.669 | 58% | 0.581 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -63 | -18.2 | 177.3 | 24.7 | -32.1 | 0 | 0 | 0 | 113.1 | W18 L19 D20 | P16-W18 PolarHBondContact O-N 3.42Å; P16-L19 WeakPolarHBondContact O-CB 3.47Å; P16-L19 PolarHBondContact O-N 3.18Å; P16-L19 VanDerWaalsContact O-N 3.13Å; P16-D20 PolarHBondContact O-N 2.76Å |
| 17 | A | 58.7 | Low | 56 | Low | 51 Ų | 51 | 101.9 Ų | 101.9 | 42% | 0.421 | 56% | 0.564 | S | S | . | * | H | α-helix | trans | -68.4 | -15.9 | 173.6 | 0 | 0 | 0 | 0 | 0 | 113.1 | N15 L19 D20 A21 | N15-A17 PolarHBondContact O-N 3.5Å; N15-A17 VanDerWaalsContact O-N 3.13Å; N15-A17 WeakPolarHBondContact OD1-CB 3.34Å; N15-A17 PolarHBondContact OD1-N 3.49Å; N15-A17 VanDerWaalsContact OD1-N 3.08Å; A17-L19 VanDerWaalsContact C-N 3.34Å; A17-D20 PolarHBondContact O-N 3.03Å; A17-A21 WeakPolarHBondContact O-CB 3.4Å; A17-A21 PolarHBondContact O-N 3.41Å |
| 18 | W | 58.1 | Low | 55.7 | Low | 164 Ų | 164 | 104.9 Ų | 104.9 | 62% | 0.621 | 55% | 0.55 | S | S | * | . | H | α-helix | trans | -71.5 | -30.7 | 170.7 | -89.4 | 41.2 | 0 | 0 | 0 | 112.6 | N15 P16 A22 | N15-W18 WeakPolarHBondContact O-CB 3.3Å; N15-W18 PolarHBondContact O-N 3.48Å; P16-W18 PolarHBondContact O-N 3.42Å; W18-A22 WeakPolarHBondContact O-CB 3.41Å; W18-A22 PolarHBondContact O-N 3.03Å |
| 19 | L | 57.9 | Low | 55.5 | Low | 114 Ų | 114 | 104.6 Ų | 104.6 | 60% | 0.597 | 55% | 0.548 | S | S | * | . | H | α-helix | trans | -67 | -42.4 | 172.5 | -156.6 | 89.7 | 0 | 0 | 0 | 110.2 | F12 P16 A17 A22 Y23 | F12-L19 HydrophobicContact CD1-CD1 3.96Å; F12-L19 HydrophobicContact CE1-CD1 4.41Å; P16-L19 WeakPolarHBondContact O-CB 3.47Å; P16-L19 PolarHBondContact O-N 3.18Å; P16-L19 VanDerWaalsContact O-N 3.13Å; A17-L19 VanDerWaalsContact C-N 3.34Å; L19-A22 PolarHBondContact O-N 3.11Å; L19-Y23 PolarHBondContact O-N 3.5Å; L19-Y23 VanDerWaalsContact O-N 3.12Å |
| 20 | D | 57.8 | Low | 55.2 | Low | 93 Ų | 93 | 99.9 Ų | 99.9 | 50% | 0.497 | 53% | 0.53 | S | S | . | . | H | α-helix | trans | -64.8 | -43.8 | 176.1 | -172.8 | 55.6 | 0 | 0 | 0 | 112.2 | P16 A17 A22 Y23 M24 | P16-D20 PolarHBondContact O-N 2.76Å; A17-D20 PolarHBondContact O-N 3.03Å; D20-A22 PolarHBondContact O-N 3.34Å; D20-Y23 PolarHBondContact O-N 2.94Å; D20-M24 WeakPolarHBondContact O-CG 3.48Å; D20-M24 PolarHBondContact O-N 3.37Å |
| 21 | A | 54.7 | Low | 55 | Low | 50 Ų | 50 | 103.6 Ų | 103.6 | 41% | 0.413 | 54% | 0.54 | S | S | . | . | H | α-helix | trans | -64.6 | -37.9 | 176.6 | 0 | 0 | 0 | 0 | 0 | 113.2 | A17 Y23 T25 | A17-A21 WeakPolarHBondContact O-CB 3.4Å; A17-A21 PolarHBondContact O-N 3.41Å; A21-Y23 VanDerWaalsContact C-N 3.32Å; A21-T25 WeakPolarHBondContact O-CB 3.43Å; A21-T25 PolarHBondContact O-N 2.84Å; A21-T25 VanDerWaalsContact O-N 3.13Å; A21-T25 PolarHBondContact O-OG1 3.44Å |
| 22 | A | 56.8 | Low | 55 | Low | 58 Ų | 58 | 107.5 Ų | 107.5 | 48% | 0.479 | 55% | 0.552 | S | S | . | * | H | α-helix | trans | -65.2 | -38.1 | 174.5 | 0 | 0 | 0 | 0 | 0 | 111.7 | W18 L19 D20 | W18-A22 WeakPolarHBondContact O-CB 3.41Å; W18-A22 PolarHBondContact O-N 3.03Å; L19-A22 PolarHBondContact O-N 3.11Å; D20-A22 PolarHBondContact O-N 3.34Å |
| 23 | Y | 52 | Low | 54.9 | Low | 179 Ų | 179 | 109.2 Ų | 109.2 | 70% | 0.702 | 56% | 0.555 | S | S | * | * | H | α-helix | trans | -70.2 | -42.9 | 177.4 | -171 | -101.8 | 0 | 0 | 0 | 112.3 | L19 D20 A21 T25 Y26 | L19-Y23 PolarHBondContact O-N 3.5Å; L19-Y23 VanDerWaalsContact O-N 3.12Å; D20-Y23 PolarHBondContact O-N 2.94Å; A21-Y23 VanDerWaalsContact C-N 3.32Å; Y23-T25 VanDerWaalsContact C-N 3.32Å; Y23-T25 PolarHBondContact O-N 3.27Å; Y23-Y26 PolarHBondContact O-N 3.2Å |
| 24 | M | 56.2 | Low | 54.9 | Low | 89 Ų | 89 | 107.2 Ų | 107.2 | 44% | 0.438 | 54% | 0.543 | S | S | . | . | H | α-helix | trans | -66.9 | -30.3 | 178.6 | -71.3 | -69.3 | 155.4 | 0 | 0 | 113.4 | D20 Y26 G27 Y28 | D20-M24 WeakPolarHBondContact O-CG 3.48Å; D20-M24 PolarHBondContact O-N 3.37Å; M24-Y26 PolarHBondContact O-N 3.43Å; M24-G27 PolarHBondContact O-N 2.67Å; M24-Y28 WeakPolarHBondContact O-CD2 3.36Å; M24-Y28 PolarHBondContact O-N 3.4Å; M24-Y28 VanDerWaalsContact O-N 3.11Å; M24-Y28 HydrophobicContact SD-CE2 4.24Å |
| 25 | T | 54.8 | Low | 54.8 | Low | 97 Ų | 97 | 106 Ų | 106 | 60% | 0.595 | 54% | 0.535 | S | S | * | . | H | α-helix | trans | -67.9 | -35.2 | -179.4 | -60 | 0 | 0 | 0 | 0 | 112.6 | A21 Y23 A29 | A21-T25 WeakPolarHBondContact O-CB 3.43Å; A21-T25 PolarHBondContact O-N 2.84Å; A21-T25 VanDerWaalsContact O-N 3.13Å; A21-T25 PolarHBondContact O-OG1 3.44Å; Y23-T25 VanDerWaalsContact C-N 3.32Å; Y23-T25 PolarHBondContact O-N 3.27Å; T25-A29 PolarHBondContact O-N 3.45Å |
| 26 | Y | 50.1 | Low | 55.2 | Low | 207 Ų | 207 | 105.7 Ų | 105.7 | 81% | 0.812 | 54% | 0.542 | S | S | * | . | H | α-helix | trans | -75.9 | -32.1 | 176.9 | -96.3 | -88.2 | 0 | 0 | 0 | 113.1 | Y23 M24 | Y23-Y26 PolarHBondContact O-N 3.2Å; M24-Y26 PolarHBondContact O-N 3.43Å |
| 27 | G | 55.2 | Low | 55.1 | Low | 53 Ų | 53 | 103.4 Ų | 103.4 | 55% | 0.546 | 53% | 0.532 | S | S | . | . | H | α-helix | trans | -73.5 | -39.1 | 176.9 | 0 | 0 | 0 | 0 | 0 | 114 | M24 | M24-G27 PolarHBondContact O-N 2.67Å |
| 28 | Y | 48.1 | Very low | 54.9 | Low | 145 Ų | 145 | 103.9 Ų | 103.9 | 57% | 0.569 | 54% | 0.535 | S | S | * | . | H | α-helix | trans | -78 | -26.4 | -177 | -91.9 | -88.7 | 0 | 0 | 0 | 114.2 | M24 D30 Y31 F32 | M24-Y28 WeakPolarHBondContact O-CD2 3.36Å; M24-Y28 PolarHBondContact O-N 3.4Å; M24-Y28 VanDerWaalsContact O-N 3.11Å; M24-Y28 HydrophobicContact SD-CE2 4.24Å; Y28-D30 VanDerWaalsContact C-N 3.33Å; Y28-D30 PolarHBondContact O-N 2.92Å; Y28-Y31 PolarHBondContact O-N 3.45Å; Y28-F32 HydrophobicContact CD1-CE2 4.23Å; Y28-F32 WeakPolarHBondContact O-CD2 3.15Å |
| 29 | A | 53.7 | Low | 54.7 | Low | 61 Ų | 61 | 102.9 Ų | 102.9 | 50% | 0.504 | 54% | 0.538 | S | S | . | . | H | α-helix | trans | -67.4 | -30.7 | -178.9 | 0 | 0 | 0 | 0 | 0 | 113.3 | T25 | T25-A29 PolarHBondContact O-N 3.45Å |
| 30 | D | 53.8 | Low | 54.4 | Low | 62 Ų | 62 | 100.2 Ų | 100.2 | 33% | 0.332 | 53% | 0.532 | S | S | . | . | H | α-helix | trans | -78.1 | -31.6 | 178.3 | -145.9 | 3.6 | 0 | 0 | 0 | 112.1 | Y28 F32 R33 H34 | Y28-D30 VanDerWaalsContact C-N 3.33Å; Y28-D30 PolarHBondContact O-N 2.92Å; D30-F32 PolarHBondContact O-N 3.29Å; D30-R33 VanDerWaalsContact CG-NH2 3.32Å; D30-R33 PolarHBondContact O-N 3.42Å; D30-R33 IonicContact OD1-CZ 2.98Å; D30-R33 IonicContact OD1-NH1 2.76Å; D30-R33 PolarHBondContact OD1-NH1 3.48Å; D30-R33 IonicContact OD1-NH2 3.86Å; D30-R33 PolarHBondContact OD1-NH2 3.49Å; D30-R33 IonicContact OD2-NH2 2.67Å; D30-H34 WeakPolarHBondContact O-CB 3.46Å; D30-H34 PolarHBondContact O-N 2.95Å; D30-H34 IonicContact OD1-CD2 3.98Å; D30-H34 IonicContact OD1-CE1 3.5Å; D30-H34 PolarHBondContact OD1-CE1 3.48Å; D30-H34 IonicContact OD1-ND1 4Å; D30-H34 IonicContact OD1-NE2 3.5Å; D30-H34 IonicContact OD2-NE2 3.97Å |
| 31 | Y | 51.8 | Low | 54 | Low | 150 Ų | 150 | 99.1 Ų | 99.1 | 59% | 0.588 | 54% | 0.536 | S | S | * | . | H | α-helix | trans | -64.7 | -40.6 | -178.7 | -157.3 | -98.6 | 0 | 0 | 0 | 112.9 | Y28 Q35 | Y28-Y31 PolarHBondContact O-N 3.45Å; Y31-Q35 PolarHBondContact O-N 3.11Å |
| 32 | F | 56.9 | Low | 53.6 | Low | 132 Ų | 132 | 104.8 Ų | 104.8 | 58% | 0.579 | 55% | 0.554 | S | S | * | * | H | α-helix | trans | -73.4 | -33 | 175.8 | -70.7 | -72.4 | 0 | 0 | 0 | 113.1 | Y28 D30 H34 Q35 A36 | Y28-F32 HydrophobicContact CD1-CE2 4.23Å; Y28-F32 WeakPolarHBondContact O-CD2 3.15Å; D30-F32 PolarHBondContact O-N 3.29Å; F32-H34 VanDerWaalsContact C-N 3.34Å; F32-Q35 PolarHBondContact O-N 2.9Å; F32-A36 WeakPolarHBondContact O-CB 3.38Å; F32-A36 PolarHBondContact O-N 2.97Å |
| 33 | R | 56.3 | Low | 53.3 | Low | 147 Ų | 147 | 106.9 Ų | 106.9 | 56% | 0.555 | 56% | 0.561 | S | S | * | * | H | α-helix | trans | -69.3 | -34 | 174.8 | -175.4 | 162.2 | 37.9 | 70.8 | 4.3 | 111.4 | D30 A37 | D30-R33 VanDerWaalsContact CG-NH2 3.32Å; D30-R33 PolarHBondContact O-N 3.42Å; D30-R33 IonicContact OD1-CZ 2.98Å; D30-R33 IonicContact OD1-NH1 2.76Å; D30-R33 PolarHBondContact OD1-NH1 3.48Å; D30-R33 IonicContact OD1-NH2 3.86Å; D30-R33 PolarHBondContact OD1-NH2 3.49Å; D30-R33 IonicContact OD2-NH2 2.67Å; R33-A37 WeakPolarHBondContact O-CB 3.49Å; R33-A37 PolarHBondContact O-N 3.44Å |
| 34 | H | 54.2 | Low | 52.9 | Low | 109 Ų | 109 | 105.8 Ų | 105.8 | 51% | 0.505 | 56% | 0.561 | S | S | . | * | H | α-helix | trans | -73.2 | -37.5 | 171.8 | -71.8 | -20.4 | 0 | 0 | 0 | 113.7 | D30 F32 A37 A38 | D30-H34 WeakPolarHBondContact O-CB 3.46Å; D30-H34 PolarHBondContact O-N 2.95Å; D30-H34 IonicContact OD1-CD2 3.98Å; D30-H34 IonicContact OD1-CE1 3.5Å; D30-H34 PolarHBondContact OD1-CE1 3.48Å; D30-H34 IonicContact OD1-ND1 4Å; D30-H34 IonicContact OD1-NE2 3.5Å; D30-H34 IonicContact OD2-NE2 3.97Å; F32-H34 VanDerWaalsContact C-N 3.34Å; H34-A37 PolarHBondContact O-N 3.11Å; H34-A38 VanDerWaalsContact O-CB 3.3Å; H34-A38 WeakPolarHBondContact O-CB 3.43Å; H34-A38 PolarHBondContact O-N 3.21Å |
| 35 | Q | 57.6 | Low | 52 | Low | 92 Ų | 92 | 108 Ų | 108 | 43% | 0.43 | 57% | 0.571 | S | S | . | * | H | α-helix | trans | -64.1 | -39.6 | 170.8 | -79.2 | -172.6 | -8.3 | 0 | 0 | 112.2 | Y31 F32 A38 Q39 | Y31-Q35 PolarHBondContact O-N 3.11Å; F32-Q35 PolarHBondContact O-N 2.9Å; Q35-A38 PolarHBondContact O-N 3.04Å; Q35-Q39 WeakPolarHBondContact O-CB 3.36Å; Q35-Q39 WeakPolarHBondContact O-CG 3.47Å; Q35-Q39 PolarHBondContact O-N 3.45Å |
| 36 | A | 56.8 | Low | 51.6 | Low | 63 Ų | 63 | 109.4 Ų | 109.4 | 52% | 0.521 | 58% | 0.581 | S | S | . | * | H | α-helix | trans | -64.8 | -38.9 | 174.4 | 0 | 0 | 0 | 0 | 0 | 112.3 | F32 A40 | F32-A36 WeakPolarHBondContact O-CB 3.38Å; F32-A36 PolarHBondContact O-N 2.97Å; A36-A40 WeakPolarHBondContact O-CB 3.2Å; A36-A40 PolarHBondContact O-N 3.45Å |
| 37 | A | 55.9 | Low | 51.5 | Low | 56 Ų | 56 | 104 Ų | 104 | 46% | 0.463 | 58% | 0.579 | S | S | . | * | H | α-helix | trans | -70.1 | -37.4 | 175 | 0 | 0 | 0 | 0 | 0 | 113.1 | R33 H34 A40 A41 | R33-A37 WeakPolarHBondContact O-CB 3.49Å; R33-A37 PolarHBondContact O-N 3.44Å; H34-A37 PolarHBondContact O-N 3.11Å; A37-A40 PolarHBondContact O-N 3.12Å; A37-A41 PolarHBondContact O-N 3.47Å |
| 38 | A | 54.5 | Low | 51.3 | Low | 60 Ų | 60 | 108.9 Ų | 108.9 | 50% | 0.496 | 59% | 0.592 | S | S | . | * | H | α-helix | trans | -70.5 | -35 | 175.7 | 0 | 0 | 0 | 0 | 0 | 112.5 | H34 Q35 A41 Q42 | H34-A38 VanDerWaalsContact O-CB 3.3Å; H34-A38 WeakPolarHBondContact O-CB 3.43Å; H34-A38 PolarHBondContact O-N 3.21Å; Q35-A38 PolarHBondContact O-N 3.04Å; A38-A41 PolarHBondContact O-N 3.13Å; A38-Q42 PolarHBondContact O-N 2.9Å |
| 39 | Q | 53.1 | Low | 51.1 | Low | 144 Ų | 144 | 106.4 Ų | 106.4 | 67% | 0.673 | 60% | 0.601 | S | S | * | * | H | α-helix | trans | -74.1 | -32.5 | 172.2 | -71.2 | -159.8 | 2.2 | 0 | 0 | 112.7 | Q35 A41 Q42 V43 | Q35-Q39 WeakPolarHBondContact O-CB 3.36Å; Q35-Q39 WeakPolarHBondContact O-CG 3.47Å; Q35-Q39 PolarHBondContact O-N 3.45Å; Q39-A41 VanDerWaalsContact C-N 3.32Å; Q39-A41 PolarHBondContact O-N 3.4Å; Q39-Q42 PolarHBondContact O-N 3.06Å; Q39-V43 PolarHBondContact O-N 3.38Å |
| 40 | A | 51.8 | Low | 50.8 | Low | 58 Ų | 58 | 113.1 Ų | 113.1 | 48% | 0.479 | 62% | 0.619 | S | S | . | * | H | α-helix | trans | -65 | -35.1 | 170.4 | 0 | 0 | 0 | 0 | 0 | 112.2 | A36 A37 V43 H44 | A36-A40 WeakPolarHBondContact O-CB 3.2Å; A36-A40 PolarHBondContact O-N 3.45Å; A37-A40 PolarHBondContact O-N 3.12Å; A40-V43 PolarHBondContact O-N 2.79Å; A40-H44 PolarHBondContact O-CD2 3.4Å |
| 41 | A | 49.3 | Very low | 50.2 | Low | 70 Ų | 70 | 115.5 Ų | 115.5 | 58% | 0.579 | 64% | 0.641 | S | S | * | * | H | α-helix | trans | -71.7 | -24.4 | 173.9 | 0 | 0 | 0 | 0 | 0 | 113.9 | A37 A38 Q39 | A37-A41 PolarHBondContact O-N 3.47Å; A38-A41 PolarHBondContact O-N 3.13Å; Q39-A41 VanDerWaalsContact C-N 3.32Å; Q39-A41 PolarHBondContact O-N 3.4Å |
| 42 | Q | 47.8 | Very low | 49.5 | Very low | 168 Ų | 168 | 114 Ų | 114 | 79% | 0.785 | 65% | 0.653 | S | S | * | * | H | α-helix | trans | -80 | -17.1 | 175.5 | -87.7 | -101.6 | -57 | 0 | 0 | 114.1 | A38 Q39 | A38-Q42 PolarHBondContact O-N 2.9Å; Q39-Q42 PolarHBondContact O-N 3.06Å |
| 43 | V | 49.7 | Very low | 48.8 | Very low | 103 Ų | 103 | 112.6 Ų | 112.6 | 62% | 0.624 | 67% | 0.665 | S | S | * | * | S | Bend | trans | -88.2 | -8.1 | 174.5 | -178.4 | 0 | 0 | 0 | 0 | 112.1 | Q39 A40 H45 | Q39-V43 PolarHBondContact O-N 3.38Å; A40-V43 PolarHBondContact O-N 2.79Å; V43-H45 PolarHBondContact O-CD2 2.83Å; V43-H45 PolarHBondContact O-N 2.98Å; V43-H45 VanDerWaalsContact O-N 3.11Å; V43-H45 PolarHBondContact O-NE2 3.07Å |
| 44 | H | 43.5 | Very low | 48 | Very low | 155 Ų | 155 | 110.4 Ų | 110.4 | 72% | 0.718 | 67% | 0.672 | S | S | * | * | S | Bend | trans | -83.6 | 85.3 | 167.7 | -80.5 | -88 | 0 | 0 | 0 | 110.2 | A40 P46 | A40-H44 PolarHBondContact O-CD2 3.4Å; H44-P46 WeakPolarHBondContact O-CD 3.35Å |
| 45 | H | 36.8 | Very low | 47.6 | Very low | 137 Ų | 137 | 111.1 Ų | 111.1 | 63% | 0.634 | 69% | 0.69 | S | S | * | * | | | trans | -47.4 | 122.9 | 168.9 | -49.1 | -80.2 | 0 | 0 | 0 | 111 | V43 A47 | V43-H45 PolarHBondContact O-CD2 2.83Å; V43-H45 PolarHBondContact O-N 2.98Å; V43-H45 VanDerWaalsContact O-N 3.11Å; V43-H45 PolarHBondContact O-NE2 3.07Å; H45-A47 PolarHBondContact O-N 3.18Å; H45-A47 VanDerWaalsContact O-N 3.08Å |
| 46 | P | 47 | Very low | 46.7 | Very low | 125 Ų | 125 | 112.6 Ų | 112.6 | 81% | 0.812 | 71% | 0.705 | S | S | * | * | G | 310 helix | trans | -67.9 | -4.1 | 174.3 | -17.1 | 29.8 | 0 | 0 | 0 | 113.8 | H44 L48 | H44-P46 WeakPolarHBondContact O-CD 3.35Å; P46-L48 VanDerWaalsContact C-N 3.28Å; P46-L48 PolarHBondContact O-N 3.38Å |
| 47 | A | 47.7 | Very low | 45.9 | Very low | 93 Ų | 93 | 114.8 Ų | 114.8 | 77% | 0.769 | 72% | 0.716 | S | S | * | * | G | 310 helix | trans | -78.3 | -4.6 | -172.6 | 0 | 0 | 0 | 0 | 0 | 114.7 | H45 | H45-A47 PolarHBondContact O-N 3.18Å; H45-A47 VanDerWaalsContact O-N 3.08Å |
| 48 | L | 50.5 | Low | 45.3 | Very low | 156 Ų | 156 | 117.7 Ų | 117.7 | 82% | 0.817 | 73% | 0.73 | S | S | * | * | G | 310 helix | trans | -121.7 | 0.7 | -178.3 | -75.4 | 164 | 0 | 0 | 0 | 114.7 | P46 K50 | P46-L48 VanDerWaalsContact C-N 3.28Å; P46-L48 PolarHBondContact O-N 3.38Å; L48-K50 PolarHBondContact O-N 3.12Å |
| 49 | A | 44.8 | Very low | 44.8 | Very low | 93 Ų | 93 | 121.6 Ų | 121.6 | 77% | 0.769 | 74% | 0.743 | S | S | * | * | | | trans | -84.7 | 55.3 | 173.3 | 0 | 0 | 0 | 0 | 0 | 111.3 | | |
| 50 | K | 47.5 | Very low | 44.3 | Very low | 202 Ų | 202 | 120.4 Ų | 120.4 | 88% | 0.878 | 75% | 0.747 | S | S | * | * | | | trans | -84.1 | 118.6 | 165 | -167.5 | 143.3 | 178.9 | 168.6 | 0 | 107.7 | L48 | L48-K50 PolarHBondContact O-N 3.12Š|
| 51 | S | 41.2 | Very low | 43.8 | Very low | 112 Ų | 112 | 124 Ų | 124 | 78% | 0.783 | 76% | 0.758 | S | S | * | * | S | Bend | trans | 76.4 | 85.4 | 171.9 | 177.7 | 0 | 0 | 0 | 0 | 116.4 | | |
| 52 | S | 37.8 | Very low | 43.6 | Very low | 120 Ų | 120 | 126 Ų | 126 | 84% | 0.839 | 77% | 0.766 | S | S | * | * | | | | -164.1 | 123.5 | 113.4 | 21.5 | 0 | 0 | 0 | 0 | 109.2 | | |
| 53 | A | 40.5 | Very low | 43.1 | Very low | 101 Ų | 101 | 123 Ų | 123 | 84% | 0.835 | 76% | 0.763 | S | S | * | * | | | trans | -61.6 | 147.8 | -177 | 0 | 0 | 0 | 0 | 0 | 112.6 | | |
| 54 | S | 39.7 | Very low | 42.5 | Very low | 102 Ų | 102 | 124.7 Ų | 124.7 | 71% | 0.713 | 77% | 0.774 | S | S | * | * | | | | 146.8 | 86.7 | 116.2 | -161.2 | 0 | 0 | 0 | 0 | 110.1 | V56 | S54-V56 PolarHBondContact O-N 3.06Š|
| 55 | S | 46.5 | Very low | 42.4 | Very low | 124 Ų | 124 | 121.8 Ų | 121.8 | 87% | 0.867 | 78% | 0.776 | S | S | * | * | | | trans | -74.4 | 101.6 | 161.5 | 53.2 | 0 | 0 | 0 | 0 | 108.6 | | |
| 56 | V | 38.6 | Very low | 42.3 | Very low | 123 Ų | 123 | 121.9 Ų | 121.9 | 75% | 0.745 | 79% | 0.787 | S | S | * | * | | | trans | -111.6 | 98.3 | 163 | 174.3 | 0 | 0 | 0 | 0 | 107.2 | S54 | S54-V56 PolarHBondContact O-N 3.06Š|
| 57 | S | 40.8 | Very low | 41.9 | Very low | 109 Ų | 109 | 121.3 Ų | 121.3 | 76% | 0.762 | 79% | 0.785 | S | S | * | * | | | trans | -108.3 | 123.3 | 157.8 | -176.7 | 0 | 0 | 0 | 0 | 106.6 | N59 | S57-N59 PolarHBondContact O-N 3.47Š|
| 58 | P | 42.8 | Very low | 41.4 | Very low | 116 Ų | 116 | 122.5 Ų | 122.5 | 75% | 0.753 | 79% | 0.788 | S | S | * | * | | | trans | -82.2 | 115.5 | 179.8 | 31.1 | -27.9 | 0 | 0 | 0 | 109.4 | | |
| 59 | N | 43.3 | Very low | 40.8 | Very low | 143 Ų | 143 | 120.6 Ų | 120.6 | 77% | 0.765 | 79% | 0.788 | S | S | * | * | | | trans | -127.7 | 111.9 | 158.2 | -170.4 | 40.1 | 0 | 0 | 0 | 108.4 | S57 N61 | S57-N59 PolarHBondContact O-N 3.47Å; N59-N61 PolarHBondContact O-N 3.46Å |
| 60 | P | 43.4 | Very low | 40.3 | Very low | 118 Ų | 118 | 122 Ų | 122 | 77% | 0.766 | 79% | 0.793 | S | S | * | * | | | trans | -93.2 | 99.5 | 176.2 | 33.6 | -24.7 | 0 | 0 | 0 | 108.5 | | |
| 61 | N | 41.1 | Very low | 39.8 | Very low | 133 Ų | 133 | 117 Ų | 117 | 71% | 0.711 | 79% | 0.788 | S | S | * | * | | | trans | -144 | 110.4 | 153.5 | -155.6 | 12.7 | 0 | 0 | 0 | 110.2 | N59 | N59-N61 PolarHBondContact O-N 3.46Š|
| 62 | P | 44.2 | Very low | 39.7 | Very low | 114 Ų | 114 | 118 Ų | 118 | 74% | 0.74 | 79% | 0.79 | S | S | * | * | | | trans | -93.2 | 114.1 | 177.4 | 33.3 | -26.1 | 0 | 0 | 0 | 109.5 | | |
| 63 | S | 37.4 | Very low | 40 | Very low | 104 Ų | 104 | 121.2 Ų | 121.2 | 73% | 0.727 | 79% | 0.791 | S | S | * | * | | | trans | -144.4 | 92.5 | 163.2 | -77 | 0 | 0 | 0 | 0 | 110.6 | | |
| 64 | V | 37.5 | Very low | 40.3 | Very low | 139 Ų | 139 | 121.5 Ų | 121.5 | 84% | 0.842 | 79% | 0.785 | S | S | * | * | | | trans | 35.6 | 122.5 | 139.7 | -169.7 | 0 | 0 | 0 | 0 | 118.8 | | |
| 65 | A | 40.5 | Very low | 40.3 | Very low | 93 Ų | 93 | 121.2 Ų | 121.2 | 77% | 0.769 | 78% | 0.783 | S | S | * | * | | | trans | -61.8 | 140.2 | 169.7 | 0 | 0 | 0 | 0 | 0 | 113.9 | | |
| 66 | T | 36.3 | Very low | 39.5 | Very low | 140 Ų | 140 | 123.9 Ų | 123.9 | 86% | 0.859 | 78% | 0.781 | S | S | * | * | | | trans | -145.1 | 127.5 | 151.5 | -43 | 0 | 0 | 0 | 0 | 109.9 | | |
| 67 | S | 37.2 | Very low | 39.3 | Very low | 112 Ų | 112 | 126.8 Ų | 126.8 | 78% | 0.783 | 78% | 0.78 | S | S | * | * | | | trans | -72.7 | 146 | 179.1 | -42.1 | 0 | 0 | 0 | 0 | 112.9 | | |
| 68 | S | 37.6 | Very low | 39.5 | Very low | 118 Ų | 118 | 127.3 Ų | 127.3 | 83% | 0.825 | 78% | 0.781 | S | S | * | * | | | trans | -174.8 | 127 | 135.2 | 51.7 | 0 | 0 | 0 | 0 | 112.7 | | |
| 69 | S | 38.6 | Very low | 39.5 | Very low | 117 Ų | 117 | 128.7 Ų | 128.7 | 82% | 0.818 | 78% | 0.777 | S | S | * | * | | | trans | -65.4 | 141.7 | 170.4 | 45.2 | 0 | 0 | 0 | 0 | 114.5 | | |
| 70 | S | 34.7 | Very low | 39.9 | Very low | 123 Ų | 123 | 128.2 Ų | 128.2 | 86% | 0.86 | 78% | 0.782 | S | S | * | * | | | trans | -169.4 | 119.4 | 143.2 | 35.1 | 0 | 0 | 0 | 0 | 111.4 | | |
| 71 | A | 37.3 | Very low | 39.8 | Very low | 95 Ų | 95 | 127.1 Ų | 127.1 | 79% | 0.785 | 78% | 0.783 | S | S | * | * | | | trans | -73.7 | 144.3 | 172.4 | 0 | 0 | 0 | 0 | 0 | 111.7 | | |
| 72 | V | 38.1 | Very low | 39.8 | Very low | 135 Ų | 135 | 125.6 Ų | 125.6 | 82% | 0.818 | 79% | 0.789 | S | S | * | * | | | trans | -156 | 112.2 | 141.5 | -174.8 | 0 | 0 | 0 | 0 | 108.4 | | |
| 73 | Q | 44.7 | Very low | 39.5 | Very low | 186 Ų | 186 | 124.5 Ų | 124.5 | 87% | 0.869 | 79% | 0.789 | S | S | * | * | | | trans | -97.5 | 149 | 151 | -82.4 | -114.5 | -36.7 | 0 | 0 | 107.5 | | |
| 74 | P | 46.4 | Very low | 39.3 | Very low | 107 Ų | 107 | 126.5 Ų | 126.5 | 70% | 0.695 | 80% | 0.797 | S | S | * | * | | | trans | -139.5 | 129.5 | 132.3 | 26.6 | -7.2 | 0 | 0 | 0 | 113.8 | | |
| 75 | S | 39.7 | Very low | 39.3 | Very low | 96 Ų | 96 | 124.3 Ų | 124.3 | 67% | 0.671 | 79% | 0.794 | S | S | * | * | | | | 26.5 | 129.3 | 126.4 | -38.6 | 0 | 0 | 0 | 0 | 120.7 | | |
| 76 | E | 29.9 | Very low | 39 | Very low | 180 Ų | 180 | 124.4 Ų | 124.4 | 84% | 0.841 | 79% | 0.794 | S | S | * | * | | | | 150 | 134 | 105.2 | -150.7 | 92.4 | -166.3 | 0 | 0 | 112 | | |
| 77 | Y | 33.7 | Very low | 39 | Very low | 185 Ų | 185 | 122.4 Ų | 122.4 | 73% | 0.725 | 79% | 0.792 | S | S | * | * | | | trans | -64.8 | 170.4 | -178.6 | -98.7 | -112.7 | 0 | 0 | 0 | 114.1 | H79 | Y77-H79 AromaticContact CD1-CD2 3.46Å; Y77-H79 VanDerWaalsContact CD1-CD2 3.46Å; Y77-H79 WeakPolarHBondContact CD1-CD2 3.34Å; Y77-H79 AromaticContact CE1-CD2 3.15Å; Y77-H79 WeakPolarHBondContact CE1-CD2 3.43Å; Y77-H79 AromaticContact CE1-NE2 3.48Å; Y77-H79 WeakPolarHBondContact CE1-NE2 3.19Å; Y77-H79 AromaticContact CZ-NE2 3.92Å |
| 78 | P | 46 | Very low | 39.2 | Very low | 120 Ų | 120 | 122.3 Ų | 122.3 | 78% | 0.779 | 80% | 0.798 | S | S | * | * | | | cis | -147.6 | 156.3 | 45.5 | 36.9 | -13.7 | 0 | 0 | 0 | 119.8 | | |
| 79 | H | 42.5 | Very low | 39.3 | Very low | 144 Ų | 144 | 120 Ų | 120 | 67% | 0.667 | 79% | 0.793 | S | S | * | * | P | Polyproline II helix | trans | -84.4 | 139.4 | 163.2 | -59 | -120.5 | 0 | 0 | 0 | 109.5 | Y77 | Y77-H79 AromaticContact CD1-CD2 3.46Å; Y77-H79 VanDerWaalsContact CD1-CD2 3.46Å; Y77-H79 WeakPolarHBondContact CD1-CD2 3.34Å; Y77-H79 AromaticContact CE1-CD2 3.15Å; Y77-H79 WeakPolarHBondContact CE1-CD2 3.43Å; Y77-H79 AromaticContact CE1-NE2 3.48Å; Y77-H79 WeakPolarHBondContact CE1-NE2 3.19Å; Y77-H79 AromaticContact CZ-NE2 3.92Å |
| 80 | P | 50.9 | Low | 39.5 | Very low | 133 Ų | 133 | 123 Ų | 123 | 86% | 0.864 | 79% | 0.794 | S | S | * | * | P | Polyproline II helix | trans | -84.4 | 119.2 | 158.5 | 30.3 | -27.9 | 0 | 0 | 0 | 110.1 | | |
| 81 | A | 41.6 | Very low | 40 | Very low | 96 Ų | 96 | 122.9 Ų | 122.9 | 79% | 0.793 | 79% | 0.791 | S | S | * | * | P | Polyproline II helix | trans | -94.9 | 135.8 | 167.5 | 0 | 0 | 0 | 0 | 0 | 110.8 | | |
| 82 | A | 42 | Very low | 40.6 | Very low | 100 Ų | 100 | 122.4 Ų | 122.4 | 83% | 0.826 | 78% | 0.781 | S | S | * | * | | | trans | 68.3 | 122.8 | 143.2 | 0 | 0 | 0 | 0 | 0 | 121.6 | | |
| 83 | A | 36.5 | Very low | 41 | Very low | 92 Ų | 92 | 120.7 Ų | 120.7 | 76% | 0.76 | 78% | 0.782 | S | S | * | * | | | | -168.4 | 102 | 129.1 | 0 | 0 | 0 | 0 | 0 | 108.8 | | |
| 84 | V | 33.6 | Very low | 41.1 | Very low | 145 Ų | 145 | 119.7 Ų | 119.7 | 88% | 0.879 | 78% | 0.779 | S | S | * | * | | | | 70.2 | 114.6 | 98.6 | -175.5 | 0 | 0 | 0 | 0 | 115.3 | | |
| 85 | A | 37.8 | Very low | 41.6 | Very low | 94 Ų | 94 | 122.2 Ų | 122.2 | 78% | 0.777 | 78% | 0.783 | S | S | * | * | | | trans | -13.2 | 140.8 | 166 | 0 | 0 | 0 | 0 | 0 | 121.5 | | |
| 86 | A | 33.9 | Very low | 42.4 | Very low | 95 Ų | 95 | 123.6 Ų | 123.6 | 79% | 0.785 | 79% | 0.79 | S | S | * | * | | | | 176.7 | 134.4 | 106.5 | 0 | 0 | 0 | 0 | 0 | 113.5 | | |
| 87 | A | 35.7 | Very low | 43.4 | Very low | 98 Ų | 98 | 120.2 Ų | 120.2 | 81% | 0.81 | 79% | 0.786 | S | S | * | * | | | trans | 58.2 | 127.7 | 141.6 | 0 | 0 | 0 | 0 | 0 | 122.8 | | |
| 88 | A | 42.4 | Very low | 44.4 | Very low | 109 Ų | 109 | 116.9 Ų | 116.9 | 90% | 0.901 | 79% | 0.787 | S | S | * | * | | | trans | 69.5 | 114.2 | 141 | 0 | 0 | 0 | 0 | 0 | 119.1 | | |
| 89 | G | 39.1 | Very low | 44.6 | Very low | 71 Ų | 71 | 117.5 Ų | 117.5 | 73% | 0.732 | 79% | 0.791 | S | S | * | * | | | trans | 142.7 | 89.6 | 158.5 | 0 | 0 | 0 | 0 | 0 | 112.6 | P91 | G89-P91 WeakPolarHBondContact O-CD 3.35Š|
| 90 | Q | 43.9 | Very low | 45.1 | Very low | 178 Ų | 178 | 114.3 Ų | 114.3 | 83% | 0.832 | 80% | 0.797 | S | S | * | * | | | trans | -52.1 | 141 | 157.8 | -65.1 | -83.6 | -53.9 | 0 | 0 | 109.1 | | |
| 91 | P | 45.3 | Very low | 44.8 | Very low | 122 Ų | 122 | 113 Ų | 113 | 79% | 0.792 | 80% | 0.797 | S | S | * | * | | | trans | -112.6 | 102.3 | 135.6 | 30.8 | -26.5 | 0 | 0 | 0 | 108 | G89 A93 | G89-P91 WeakPolarHBondContact O-CD 3.35Å; P91-A93 PolarHBondContact O-N 3.13Å |
| 92 | S | 48.2 | Very low | 45.3 | Very low | 84 Ų | 84 | 112.9 Ų | 112.9 | 59% | 0.587 | 80% | 0.797 | S | S | * | * | | | trans | -44.8 | 111.6 | 155 | -67 | 0 | 0 | 0 | 0 | 107.9 | M94 | S92-M94 PolarHBondContact O-N 3.28Š|
| 93 | A | 48.2 | Very low | 45.5 | Very low | 100 Ų | 100 | 114.1 Ų | 114.1 | 83% | 0.826 | 80% | 0.796 | S | S | * | * | | | trans | -69.3 | 72.7 | 159.6 | 0 | 0 | 0 | 0 | 0 | 107.2 | P91 M95 | P91-A93 PolarHBondContact O-N 3.13Å; A93-M95 VanDerWaalsContact C-N 3.27Å; A93-M95 PolarHBondContact O-N 2.89Å |
| 94 | M | 45.7 | Very low | 46.2 | Very low | 164 Ų | 164 | 114.6 Ų | 114.6 | 81% | 0.808 | 80% | 0.8 | S | S | * | * | | | trans | -70.5 | 93.2 | 165.6 | -97.1 | 148.4 | 83.6 | 0 | 0 | 106.3 | S92 | S92-M94 PolarHBondContact O-N 3.28Š|
| 95 | M | 57.9 | Low | 46.8 | Very low | 160 Ų | 160 | 113.7 Ų | 113.7 | 79% | 0.788 | 80% | 0.795 | S | S | * | * | | | trans | -45.8 | 132.1 | 153.9 | -71.5 | -86 | -72.4 | 0 | 0 | 107.8 | A93 S97 | A93-M95 VanDerWaalsContact C-N 3.27Å; A93-M95 PolarHBondContact O-N 2.89Å; M95-S97 PolarHBondContact O-N 3.1Å; M95-S97 VanDerWaalsContact O-N 3.08Å |
| 96 | P | 55.2 | Low | 47.3 | Very low | 125 Ų | 125 | 114.8 Ų | 114.8 | 81% | 0.812 | 79% | 0.794 | S | S | * | * | P | Polyproline II helix | trans | -63.2 | 116.1 | 177.5 | 24.2 | -31.1 | 0 | 0 | 0 | 109.1 | | |
| 97 | S | 51.6 | Low | 48 | Very low | 109 Ų | 109 | 120.4 Ų | 120.4 | 76% | 0.762 | 80% | 0.797 | S | S | * | * | P | Polyproline II helix | trans | -62 | 134.3 | 173.8 | -59 | 0 | 0 | 0 | 0 | 110.1 | M95 | M95-S97 PolarHBondContact O-N 3.1Å; M95-S97 VanDerWaalsContact O-N 3.08Å |
| 98 | P | 54.8 | Low | 48.4 | Very low | 115 Ų | 115 | 120.9 Ų | 120.9 | 75% | 0.747 | 80% | 0.801 | S | S | * | * | P | Polyproline II helix | trans | -63.8 | 142.4 | 171.5 | 25.9 | -31.8 | 0 | 0 | 0 | 110 | G100 | P98-G100 PolarHBondContact O-N 3.25Å; P98-G100 VanDerWaalsContact O-N 3.16Å |
| 99 | P | 49.8 | Very low | 49.1 | Very low | 134 Ų | 134 | 121.8 Ų | 121.8 | 87% | 0.87 | 79% | 0.789 | S | S | * | * | S | Bend | trans | -70.3 | 114.8 | -176.8 | 26.9 | -31.8 | 0 | 0 | 0 | 110.7 | | |
| 100 | G | 52.7 | Low | 49.9 | Very low | 76 Ų | 76 | 123.4 Ų | 123.4 | 78% | 0.784 | 79% | 0.787 | S | S | * | * | | | trans | 95.5 | 94.1 | 152.6 | 0 | 0 | 0 | 0 | 0 | 117.2 | P98 | P98-G100 PolarHBondContact O-N 3.25Å; P98-G100 VanDerWaalsContact O-N 3.16Å |
| 101 | A | 44.4 | Very low | 50.6 | Low | 105 Ų | 105 | 123 Ų | 123 | 87% | 0.868 | 79% | 0.785 | S | S | * | * | | | trans | -158.1 | 121 | 135.8 | 0 | 0 | 0 | 0 | 0 | 109.2 | | |
| 102 | A | 52.9 | Low | 51.2 | Low | 95 Ų | 95 | 124.7 Ų | 124.7 | 79% | 0.785 | 78% | 0.78 | S | S | * | * | | | trans | -68.5 | 174.1 | 177.9 | 0 | 0 | 0 | 0 | 0 | 111.6 | | |
| 103 | P | 46 | Very low | 51.7 | Low | 125 Ų | 125 | 126.2 Ų | 126.2 | 81% | 0.812 | 79% | 0.788 | S | S | * | * | | | trans | -73.5 | 155.3 | -150.5 | 30.4 | -34.8 | 0 | 0 | 0 | 115.3 | | |
| 104 | A | 51.6 | Low | 51.9 | Low | 102 Ų | 102 | 129.4 Ų | 129.4 | 84% | 0.843 | 78% | 0.783 | S | S | * | * | | | trans | -32.9 | 132.2 | 178.4 | 0 | 0 | 0 | 0 | 0 | 116.7 | | |
| 105 | T | 45.1 | Very low | 51.8 | Low | 126 Ų | 126 | 127.9 Ų | 127.9 | 77% | 0.773 | 78% | 0.778 | S | S | * | * | | | trans | -115.6 | 144.7 | 152.3 | 48.8 | 0 | 0 | 0 | 0 | 108.9 | Y107 | T105-Y107 PolarHBondContact O-N 3.4Š|
| 106 | P | 48.2 | Very low | 51.7 | Low | 118 Ų | 118 | 128.2 Ų | 128.2 | 77% | 0.766 | 78% | 0.778 | S | S | * | * | S | Bend | trans | -91.7 | 61.3 | -152.9 | 37.4 | -36.8 | 0 | 0 | 0 | 112.5 | | |
| 107 | Y | 48.4 | Very low | 51.7 | Low | 212 Ų | 212 | 128.6 Ų | 128.6 | 83% | 0.831 | 78% | 0.778 | S | S | * | * | | | trans | -155.8 | 78 | 162.9 | -87.7 | -74.9 | 0 | 0 | 0 | 109.1 | T105 I109 | T105-Y107 PolarHBondContact O-N 3.4Å; Y107-I109 PolarHBondContact O-N 3.02Å |
| 108 | A | 46 | Very low | 51.6 | Low | 108 Ų | 108 | 126.8 Ų | 126.8 | 89% | 0.893 | 77% | 0.769 | S | S | * | * | | | trans | -76 | 90.3 | 171.7 | 0 | 0 | 0 | 0 | 0 | 109.2 | | |
| 109 | I | 57.1 | Low | 51.4 | Low | 128 Ų | 128 | 124.4 Ų | 124.4 | 66% | 0.656 | 76% | 0.759 | S | S | * | * | | | trans | -77.5 | 135.1 | 162.9 | -57.3 | -176 | 0 | 0 | 0 | 107 | Y107 Q111 | Y107-I109 PolarHBondContact O-N 3.02Å; I109-Q111 PolarHBondContact O-N 3.13Å |
| 110 | P | 55.8 | Low | 51.5 | Low | 105 Ų | 105 | 121.7 Ų | 121.7 | 68% | 0.682 | 75% | 0.748 | S | S | * | * | | | trans | -60.8 | 111.4 | 176.4 | -19.6 | 30.8 | 0 | 0 | 0 | 110.3 | F112 | P110-F112 PolarHBondContact O-N 3.08Å; P110-F112 VanDerWaalsContact O-N 3.16Å |
| 111 | Q | 57.8 | Low | 51.4 | Low | 170 Ų | 170 | 121.4 Ų | 121.4 | 79% | 0.794 | 74% | 0.738 | S | S | * | * | | | trans | -73.6 | 104.6 | 179.8 | -152.3 | 88.3 | -30.3 | 0 | 0 | 108.9 | I109 | I109-Q111 PolarHBondContact O-N 3.13Š|
| 112 | F | 58.1 | Low | 51.6 | Low | 158 Ų | 158 | 119.5 Ų | 119.5 | 69% | 0.693 | 72% | 0.722 | S | S | * | * | | | trans | -70 | 151.1 | 169.5 | -87.8 | -88.5 | 0 | 0 | 0 | 110.8 | P110 F114 | P110-F112 PolarHBondContact O-N 3.08Å; P110-F112 VanDerWaalsContact O-N 3.16Å; F112-F114 HydrophobicContact CB-CD2 3.91Å; F112-F114 HydrophobicContact CB-CE2 4.06Å; F112-F114 PolarHBondContact O-N 3.37Å |
| 113 | P | 58.5 | Low | 51.5 | Low | 115 Ų | 115 | 118.8 Ų | 118.8 | 75% | 0.747 | 72% | 0.716 | S | S | * | * | | | trans | -82.3 | 53.4 | -168.1 | 37 | -36.5 | 0 | 0 | 0 | 112 | | |
| 114 | F | 52 | Low | 51.5 | Low | 168 Ų | 168 | 122.3 Ų | 122.3 | 74% | 0.737 | 72% | 0.719 | S | S | * | * | | | trans | -101.6 | 103.1 | 174.4 | -64.8 | -69.5 | 0 | 0 | 0 | 110.2 | F112 | F112-F114 HydrophobicContact CB-CD2 3.91Å; F112-F114 HydrophobicContact CB-CE2 4.06Å; F112-F114 PolarHBondContact O-N 3.37Å |
| 115 | N | 44.6 | Very low | 51.3 | Low | 131 Ų | 131 | 121 Ų | 121 | 70% | 0.701 | 71% | 0.708 | S | S | * | * | | | trans | 22.2 | 103.2 | 157.2 | -67.5 | -33.6 | 0 | 0 | 0 | 117.1 | V117 A118 | N115-V117 PolarHBondContact O-N 3.02Å; N115-A118 PolarHBondContact O-N 3.46Å |
| 116 | H | 55.2 | Low | 51.5 | Low | 167 Ų | 167 | 119 Ų | 119 | 77% | 0.773 | 70% | 0.704 | S | S | * | * | H | α-helix | trans | -57.1 | -8.6 | -179.6 | -52.9 | -79.2 | 0 | 0 | 0 | 116.2 | | |
| 117 | V | 55.5 | Low | 51.5 | Low | 134 Ų | 134 | 118.1 Ų | 118.1 | 81% | 0.812 | 70% | 0.697 | S | S | * | * | H | α-helix | trans | -78.4 | -27 | -178.8 | -174.8 | 0 | 0 | 0 | 0 | 112 | N115 | N115-V117 PolarHBondContact O-N 3.02Å |
| 118 | A | 48.7 | Very low | 51.4 | Low | 70 Ų | 70 | 114 Ų | 114 | 58% | 0.579 | 70% | 0.696 | S | S | * | * | H | α-helix | trans | -85.5 | -26.2 | 180 | 0 | 0 | 0 | 0 | 0 | 113.7 | N115 A120 A121 A122 | N115-A118 PolarHBondContact O-N 3.46Å; A118-A120 PolarHBondContact O-N 3.26Å; A118-A121 PolarHBondContact O-N 3.02Å; A118-A122 PolarHBondContact O-N 3.38Å |
| 119 | A | 51.9 | Low | 51.3 | Low | 65 Ų | 65 | 116.7 Ų | 116.7 | 54% | 0.537 | 69% | 0.69 | S | S | . | * | H | α-helix | trans | -68.6 | -33.1 | -177.1 | 0 | 0 | 0 | 0 | 0 | 113 | A121 A122 A123 | A119-A121 VanDerWaalsContact C-N 3.33Å; A119-A121 PolarHBondContact O-N 3.04Å; A119-A122 PolarHBondContact O-N 2.85Å; A119-A123 PolarHBondContact O-N 3.05Å |
| 120 | A | 51 | Low | 50.7 | Low | 77 Ų | 77 | 114 Ų | 114 | 64% | 0.636 | 69% | 0.687 | S | S | * | * | H | α-helix | trans | -69.9 | -29 | 176.6 | 0 | 0 | 0 | 0 | 0 | 112.8 | A118 | A118-A120 PolarHBondContact O-N 3.26Å |
| 121 | A | 50.1 | Low | 50.1 | Low | 71 Ų | 71 | 118.5 Ų | 118.5 | 59% | 0.587 | 70% | 0.696 | S | S | * | * | H | α-helix | trans | -75.5 | -32.8 | 176.2 | 0 | 0 | 0 | 0 | 0 | 112.2 | A118 A119 | A118-A121 PolarHBondContact O-N 3.02Å; A119-A121 VanDerWaalsContact C-N 3.33Å; A119-A121 PolarHBondContact O-N 3.04Å |
| 122 | A | 48.7 | Very low | 49.7 | Very low | 64 Ų | 64 | 117.4 Ų | 117.4 | 53% | 0.529 | 69% | 0.69 | S | S | . | * | H | α-helix | trans | -72.7 | -32.1 | 179 | 0 | 0 | 0 | 0 | 0 | 113.3 | A118 A119 K124 A125 | A118-A122 PolarHBondContact O-N 3.38Å; A119-A122 PolarHBondContact O-N 2.85Å; A122-K124 PolarHBondContact O-N 3.16Å; A122-A125 PolarHBondContact O-N 2.95Å |
| 123 | A | 52.3 | Low | 49.4 | Very low | 80 Ų | 80 | 114.8 Ų | 114.8 | 66% | 0.661 | 69% | 0.69 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -65.4 | -22.4 | 178 | 0 | 0 | 0 | 0 | 0 | 113.4 | A119 | A119-A123 PolarHBondContact O-N 3.05Š|
| 124 | K | 45.8 | Very low | 48.9 | Very low | 200 Ų | 200 | 119 Ų | 119 | 87% | 0.87 | 69% | 0.692 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -87.6 | -9.3 | 178.4 | -145.2 | 178.1 | -177 | 179.1 | 0 | 113.6 | A122 | A122-K124 PolarHBondContact O-N 3.16Š|
| 125 | A | 46.7 | Very low | 48.7 | Very low | 75 Ų | 75 | 116.7 Ų | 116.7 | 62% | 0.62 | 69% | 0.687 | S | S | * | * | S | Bend | trans | -108.1 | 0.6 | -178.9 | 0 | 0 | 0 | 0 | 0 | 113.7 | A122 T127 | A122-A125 PolarHBondContact O-N 2.95Å; A125-T127 VanDerWaalsContact C-N 3.28Å; A125-T127 PolarHBondContact O-N 3Å |
| 126 | A | 48.2 | Very low | 49.1 | Very low | 82 Ų | 82 | 120.8 Ų | 120.8 | 68% | 0.678 | 70% | 0.699 | S | S | * | * | | | trans | -82 | 67.7 | -179.3 | 0 | 0 | 0 | 0 | 0 | 112 | | |
| 127 | T | 49.4 | Very low | 49.1 | Very low | 100 Ų | 100 | 116.7 Ų | 116.7 | 61% | 0.613 | 69% | 0.694 | S | S | * | * | | | trans | -75.1 | 128.8 | 150.3 | 31 | 0 | 0 | 0 | 0 | 108.1 | A125 H129 | A125-T127 VanDerWaalsContact C-N 3.28Å; A125-T127 PolarHBondContact O-N 3Å; T127-H129 PolarHBondContact O-N 2.79Å |
| 128 | P | 45.9 | Very low | 49 | Very low | 126 Ų | 126 | 114.4 Ų | 114.4 | 82% | 0.818 | 69% | 0.69 | S | S | * | * | | | trans | -79.4 | 89.9 | -174.3 | 32.2 | -32.2 | 0 | 0 | 0 | 109 | A130 | P128-A130 PolarHBondContact O-N 3Š|
| 129 | H | 43.8 | Very low | 49.1 | Very low | 165 Ų | 165 | 115.7 Ų | 115.7 | 76% | 0.764 | 70% | 0.7 | S | S | * | * | | | trans | -83.4 | 100.5 | 166 | -71.7 | -65.1 | 0 | 0 | 0 | 108.7 | T127 | T127-H129 PolarHBondContact O-N 2.79Š|
| 130 | A | 45.3 | Very low | 49.2 | Very low | 72 Ų | 72 | 117.5 Ų | 117.5 | 60% | 0.595 | 72% | 0.715 | S | S | * | * | | | trans | -48.7 | 137.9 | 169.8 | 0 | 0 | 0 | 0 | 0 | 111.2 | P128 H132 | P128-A130 PolarHBondContact O-N 3Å; A130-H132 PolarHBondContact O-CD2 2.98Å; A130-H132 PolarHBondContact O-N 3.39Å |
| 131 | F | 42.3 | Very low | 49.2 | Very low | 199 Ų | 199 | 117 Ų | 117 | 87% | 0.873 | 72% | 0.717 | S | S | * | * | | | trans | -45.9 | 117.6 | 171.7 | -104.6 | -109.5 | 0 | 0 | 0 | 112.1 | | |
| 132 | H | 49.3 | Very low | 49.4 | Very low | 146 Ų | 146 | 121.7 Ų | 121.7 | 68% | 0.676 | 73% | 0.732 | S | S | * | * | | | trans | -129.8 | 105.8 | 162.6 | -65.5 | -59.8 | 0 | 0 | 0 | 109.4 | A130 Y134 | A130-H132 PolarHBondContact O-CD2 2.98Å; A130-H132 PolarHBondContact O-N 3.39Å; H132-Y134 PolarHBondContact O-N 3.24Å; H132-Y134 VanDerWaalsContact O-N 3.1Å |
| 133 | P | 52.4 | Low | 49.4 | Very low | 104 Ų | 104 | 130.2 Ų | 130.2 | 68% | 0.675 | 75% | 0.75 | S | S | * | * | S | Bend | trans | -83 | 29.5 | -176 | 34.4 | -35.5 | 0 | 0 | 0 | 113.9 | | |
| 134 | Y | 47.1 | Very low | 49.3 | Very low | 203 Ų | 203 | 131.1 Ų | 131.1 | 80% | 0.796 | 76% | 0.758 | S | S | * | * | | | trans | -151.8 | 91.7 | 169 | -67.9 | -73.2 | 0 | 0 | 0 | 110.3 | H132 | H132-Y134 PolarHBondContact O-N 3.24Å; H132-Y134 VanDerWaalsContact O-N 3.1Å |
| 135 | N | 49.1 | Very low | 49.6 | Very low | 119 Ų | 119 | 132.6 Ų | 132.6 | 64% | 0.636 | 76% | 0.758 | S | S | * | * | | | trans | -150.7 | 73.4 | 169.7 | -124.6 | -15.3 | 0 | 0 | 0 | 111.3 | A137 | N135-A137 PolarHBondContact O-N 3.19Š|
| 136 | F | 53.2 | Low | 49.6 | Very low | 217 Ų | 217 | 137.2 Ų | 137.2 | 95% | 0.952 | 77% | 0.772 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -82 | 14.5 | 172.5 | -83.9 | -80 | 0 | 0 | 0 | 113.6 | | |
| 137 | A | 53.8 | Low | 49.8 | Very low | 81 Ų | 81 | 138.5 Ų | 138.5 | 67% | 0.669 | 78% | 0.782 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -119.5 | 2 | -171.4 | 0 | 0 | 0 | 0 | 0 | 115.9 | N135 | N135-A137 PolarHBondContact O-N 3.19Š|
| 138 | A | 53.9 | Low | 49.8 | Very low | 87 Ų | 87 | 137.7 Ų | 137.7 | 72% | 0.719 | 79% | 0.786 | S | S | * | * | S | Bend | trans | -106.3 | 14 | -174.2 | 0 | 0 | 0 | 0 | 0 | 115.7 | | |
| 139 | A | 51.1 | Low | 50.2 | Low | 97 Ų | 97 | 139.4 Ų | 139.4 | 80% | 0.802 | 79% | 0.788 | S | S | * | * | S | Bend | trans | -112.8 | 7.2 | 173.2 | 0 | 0 | 0 | 0 | 0 | 113.7 | G141 | A139-G141 VanDerWaalsContact C-N 3.26Å; A139-G141 PolarHBondContact O-N 3.08Å |
| 140 | A | 53.4 | Low | 50.1 | Low | 103 Ų | 103 | 139.5 Ų | 139.5 | 85% | 0.851 | 79% | 0.788 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -84.9 | 11.9 | 178.4 | 0 | 0 | 0 | 0 | 0 | 114 | | |
| 141 | G | 52.3 | Low | 49.9 | Very low | 66 Ų | 66 | 143 Ų | 143 | 68% | 0.68 | 79% | 0.792 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -110.4 | -5.3 | -171.3 | 0 | 0 | 0 | 0 | 0 | 117.3 | A139 | A139-G141 VanDerWaalsContact C-N 3.26Å; A139-G141 PolarHBondContact O-N 3.08Å |
| 142 | L | 52.6 | Low | 49.7 | Very low | 169 Ų | 169 | 141.7 Ų | 141.7 | 89% | 0.885 | 79% | 0.788 | S | S | * | * | S | Bend | trans | -126.1 | 22.8 | -166.5 | -135.9 | 85.9 | 0 | 0 | 0 | 116.7 | | |
| 143 | R | 49.9 | Very low | 49.4 | Very low | 244 Ų | 244 | 139.4 Ų | 139.4 | 92% | 0.921 | 79% | 0.789 | S | S | * | * | | | trans | -126.4 | 7.5 | 173 | -72.8 | -166.7 | -175.5 | 109 | -0.4 | 115.7 | R145 | R143-R145 VanDerWaalsContact C-N 3.26Å; R143-R145 PolarHBondContact O-N 3.13Å; R143-R145 VanDerWaalsContact O-N 3.13Å |
| 144 | A | 50.6 | Low | 48.8 | Very low | 99 Ų | 99 | 142.1 Ų | 142.1 | 82% | 0.818 | 79% | 0.793 | S | S | * | * | | | trans | -87.4 | 51.2 | 176.2 | 0 | 0 | 0 | 0 | 0 | 112.6 | | |
| 145 | R | 51.3 | Low | 49 | Very low | 231 Ų | 231 | 137.6 Ų | 137.6 | 87% | 0.872 | 79% | 0.788 | S | S | * | * | | | trans | -154.5 | 80 | 162.7 | -73.5 | -150.8 | 173.2 | -156.6 | -3.1 | 110 | R143 | R143-R145 VanDerWaalsContact C-N 3.26Å; R143-R145 PolarHBondContact O-N 3.13Å; R143-R145 VanDerWaalsContact O-N 3.13Å |
| 146 | N | 46.9 | Very low | 49 | Very low | 171 Ų | 171 | 137.7 Ų | 137.7 | 91% | 0.914 | 79% | 0.792 | S | S | * | * | | | trans | -174.7 | 62.8 | 147.2 | -87.1 | -24.5 | 0 | 0 | 0 | 107.9 | | |
| 147 | A | 52.5 | Low | 48.9 | Very low | 109 Ų | 109 | 135.7 Ų | 135.7 | 90% | 0.901 | 79% | 0.786 | S | S | * | * | | | trans | -106.8 | 84.2 | 163.3 | 0 | 0 | 0 | 0 | 0 | 106.8 | | |
| 148 | A | 49.8 | Very low | 48.9 | Very low | 84 Ų | 84 | 138.6 Ų | 138.6 | 69% | 0.694 | 80% | 0.795 | S | S | * | * | | | trans | -163.5 | 119.8 | 161 | 0 | 0 | 0 | 0 | 0 | 109.6 | | |
| 149 | L | 52.8 | Low | 48.6 | Very low | 162 Ų | 162 | 139.1 Ų | 139.1 | 85% | 0.848 | 79% | 0.793 | S | S | * | * | | | trans | 70.6 | 101.5 | 161.1 | -68.3 | 140.7 | 0 | 0 | 0 | 116.9 | | |
| 150 | H | 43.4 | Very low | 48.5 | Very low | 166 Ų | 166 | 141.3 Ų | 141.3 | 77% | 0.769 | 80% | 0.799 | S | S | * | * | | | | -174.9 | 118.9 | 120.8 | -105.2 | -129.3 | 0 | 0 | 0 | 110.8 | | |
| 151 | H | 40.1 | Very low | 48.2 | Very low | 146 Ų | 146 | 140.5 Ų | 140.5 | 68% | 0.676 | 79% | 0.792 | S | S | * | * | | | trans | 48.4 | 108.1 | 150.5 | -58.9 | -74.7 | 0 | 0 | 0 | 120 | | |
| 152 | Q | 37.3 | Very low | 48.1 | Very low | 172 Ų | 172 | 142.3 Ų | 142.3 | 80% | 0.804 | 80% | 0.795 | S | S | * | * | | | | 66.2 | 107 | 87.9 | -71.9 | -156.3 | -4.7 | 0 | 0 | 115.4 | | |
| 153 | S | 43.7 | Very low | 47.7 | Very low | 97 Ų | 97 | 140.3 Ų | 140.3 | 68% | 0.678 | 80% | 0.795 | S | S | * | * | | | trans | 66.2 | 129.3 | 137.5 | 61.1 | 0 | 0 | 0 | 0 | 122.4 | | |
| 154 | E | 40.3 | Very low | 48 | Very low | 162 Ų | 162 | 139.6 Ų | 139.6 | 76% | 0.757 | 79% | 0.792 | S | S | * | * | | | trans | 97.3 | 119.4 | 155.4 | -57.5 | -52.1 | 125.4 | 0 | 0 | 120.2 | | |
| 155 | P | 51.1 | Low | 47.8 | Very low | 108 Ų | 108 | 140.5 Ų | 140.5 | 70% | 0.701 | 79% | 0.79 | S | S | * | * | | | trans | -97 | 107.8 | 167.3 | 34.8 | -23.2 | 0 | 0 | 0 | 110.1 | | |
| 156 | V | 49.2 | Very low | 47 | Very low | 120 Ų | 120 | 135.6 Ų | 135.6 | 73% | 0.727 | 79% | 0.791 | S | S | * | * | | | trans | -121.1 | 109.1 | 171.1 | -171.7 | 0 | 0 | 0 | 0 | 110 | V158 | V156-V158 PolarHBondContact O-N 3.28Š|
| 157 | H | 51.7 | Low | 46.8 | Very low | 176 Ų | 176 | 132.6 Ų | 132.6 | 82% | 0.815 | 78% | 0.783 | S | S | * | * | | | trans | -57.9 | 120.7 | 169.6 | -66.1 | -101.3 | 0 | 0 | 0 | 110.4 | | |
| 158 | V | 53.9 | Low | 46.3 | Very low | 141 Ų | 141 | 132.6 Ų | 132.6 | 86% | 0.855 | 78% | 0.777 | S | S | * | * | | | trans | -112.2 | 102 | 166.1 | -108 | 0 | 0 | 0 | 0 | 108.4 | V156 | V156-V158 PolarHBondContact O-N 3.28Š|
| 159 | S | 46.7 | Very low | 45.8 | Very low | 99 Ų | 99 | 133.8 Ų | 133.8 | 69% | 0.692 | 78% | 0.78 | S | S | * | * | | | trans | -70.9 | 144.4 | 170.3 | -64.7 | 0 | 0 | 0 | 0 | 110.1 | A161 | S159-A161 PolarHBondContact O-N 2.89Š|
| 160 | P | 49.8 | Very low | 45.4 | Very low | 142 Ų | 142 | 132 Ų | 132 | 92% | 0.922 | 78% | 0.778 | S | S | * | * | | | trans | -76.5 | 89 | 168 | 0.8 | 16 | 0 | 0 | 0 | 108.8 | | |
| 161 | A | 46.8 | Very low | 45.3 | Very low | 86 Ų | 86 | 130.5 Ų | 130.5 | 71% | 0.711 | 78% | 0.781 | S | S | * | * | | | trans | -106.7 | 118.2 | 175.2 | 0 | 0 | 0 | 0 | 0 | 111 | S159 | S159-A161 PolarHBondContact O-N 2.89Š|
| 162 | S | 50 | Low | 45.3 | Very low | 104 Ų | 104 | 132.7 Ų | 132.7 | 73% | 0.727 | 79% | 0.791 | S | S | * | * | | | trans | 73.6 | 109.1 | 141.2 | -145 | 0 | 0 | 0 | 0 | 119.2 | | |
| 163 | S | 44.7 | Very low | 45.5 | Very low | 128 Ų | 128 | 133.3 Ų | 133.3 | 90% | 0.895 | 79% | 0.794 | S | S | * | * | | | trans | -149 | 69.9 | 153.3 | -76.1 | 0 | 0 | 0 | 0 | 111.6 | | |
| 164 | R | 54.8 | Low | 45.6 | Very low | 229 Ų | 229 | 136.7 Ų | 136.7 | 86% | 0.864 | 80% | 0.799 | S | S | * | * | | | trans | -149.7 | 144.3 | 144.9 | -74.6 | -169.6 | 173.4 | -176.1 | -3.2 | 105.3 | | |
| 165 | P | 47.5 | Very low | 45.9 | Very low | 118 Ų | 118 | 134.6 Ų | 134.6 | 77% | 0.766 | 80% | 0.797 | S | S | * | * | | | cis | -135.8 | 158.8 | 18.1 | 38.6 | -20.6 | 0 | 0 | 0 | 114.9 | | |
| 166 | S | 34.4 | Very low | 46 | Very low | 127 Ų | 127 | 136.6 Ų | 136.6 | 89% | 0.888 | 80% | 0.801 | S | S | * | * | | | trans | -112.7 | 97.9 | 154.3 | -73 | 0 | 0 | 0 | 0 | 108.4 | | |
| 167 | S | 43 | Very low | 46 | Very low | 108 Ų | 108 | 138 Ų | 138 | 76% | 0.755 | 80% | 0.803 | S | S | * | * | | | trans | -85.5 | 118.9 | 164.8 | 178.9 | 0 | 0 | 0 | 0 | 107.4 | | |
| 168 | S | 41.9 | Very low | 46.1 | Very low | 110 Ų | 110 | 138.2 Ų | 138.2 | 77% | 0.769 | 80% | 0.802 | S | S | * | * | | | trans | -130.6 | 104.5 | 165.8 | 15.6 | 0 | 0 | 0 | 0 | 108.2 | | |
| 169 | S | 39.6 | Very low | 46.1 | Very low | 109 Ų | 109 | 139.6 Ų | 139.6 | 76% | 0.762 | 80% | 0.804 | S | S | * | * | | | trans | -67.5 | 151.5 | 172.6 | -51.3 | 0 | 0 | 0 | 0 | 111.6 | | |
| 170 | P | 43.6 | Very low | 46 | Very low | 124 Ų | 124 | 141.6 Ų | 141.6 | 81% | 0.805 | 81% | 0.807 | S | S | * | * | | | trans | -121.1 | 150.7 | 137 | 32 | -21.2 | 0 | 0 | 0 | 112.1 | | |
| 171 | T | 41.5 | Very low | 45.7 | Very low | 134 Ų | 134 | 140.1 Ų | 140.1 | 82% | 0.822 | 80% | 0.795 | S | S | * | * | | | trans | -58.6 | 142.4 | -173.3 | 46.6 | 0 | 0 | 0 | 0 | 114.3 | Q173 | T171-Q173 PolarHBondContact O-N 3.42Š|
| 172 | Q | 39 | Very low | 45.5 | Very low | 193 Ų | 193 | 140 Ų | 140 | 90% | 0.902 | 79% | 0.789 | S | S | * | * | | | trans | -56 | 126.1 | 169.3 | -68.9 | -160.5 | -1.1 | 0 | 0 | 112.2 | | |
| 173 | Q | 42.3 | Very low | 45.7 | Very low | 185 Ų | 185 | 142.8 Ų | 142.8 | 86% | 0.864 | 79% | 0.794 | S | S | * | * | | | trans | -142.5 | 91.9 | 145.1 | -74.2 | -152 | -24.4 | 0 | 0 | 110.3 | T171 V175 | T171-Q173 PolarHBondContact O-N 3.42Å; Q173-V175 PolarHBondContact O-N 3.32Å |
| 174 | H | 46.8 | Very low | 45.7 | Very low | 168 Ų | 168 | 144.9 Ų | 144.9 | 78% | 0.778 | 79% | 0.79 | S | S | * | * | | | trans | 23.3 | 86.6 | 133.9 | -158.9 | -86.3 | 0 | 0 | 0 | 118.6 | | |
| 175 | V | 45.3 | Very low | 45.7 | Very low | 117 Ų | 117 | 139.9 Ų | 139.9 | 71% | 0.709 | 79% | 0.785 | S | S | * | * | | | trans | -142.4 | 81.7 | 154.7 | -170.4 | 0 | 0 | 0 | 0 | 110.7 | Q173 L177 | Q173-V175 PolarHBondContact O-N 3.32Å; V175-L177 HydrophobicContact CG1-CD1 4.03Å; V175-L177 PolarHBondContact O-N 3.49Å |
| 176 | L | 53.8 | Low | 45.6 | Very low | 151 Ų | 151 | 139.8 Ų | 139.8 | 79% | 0.791 | 79% | 0.787 | S | S | * | * | | | | 21.2 | 68.9 | 128.9 | -149.4 | 103 | 0 | 0 | 0 | 119.1 | | |
| 177 | L | 49.9 | Very low | 45.9 | Very low | 149 Ų | 149 | 139 Ų | 139 | 78% | 0.78 | 78% | 0.781 | S | S | * | * | | | trans | -142.7 | 82.9 | 158.9 | -80.6 | 103.1 | 0 | 0 | 0 | 112.7 | V175 L179 | V175-L177 HydrophobicContact CG1-CD1 4.03Å; V175-L177 PolarHBondContact O-N 3.49Å; L177-L179 PolarHBondContact O-N 3.3Å |
| 178 | K | 52.4 | Low | 46.4 | Very low | 181 Ų | 181 | 142 Ų | 142 | 79% | 0.787 | 79% | 0.788 | S | S | * | * | | | | 30.1 | 88.2 | 124 | -163.3 | 143.5 | 71 | 180 | 0 | 117.6 | | |
| 179 | L | 55.1 | Low | 46.7 | Very low | 169 Ų | 169 | 143.5 Ų | 143.5 | 89% | 0.885 | 78% | 0.782 | S | S | * | * | | | trans | -148.6 | 80 | 142 | -67.4 | 178.6 | 0 | 0 | 0 | 106.1 | L177 | L177-L179 PolarHBondContact O-N 3.3Š|
| 180 | N | 43.3 | Very low | 47.2 | Very low | 141 Ų | 141 | 147 Ų | 147 | 75% | 0.754 | 79% | 0.786 | S | S | * | * | | | | 27 | 116.3 | 94.3 | -97.6 | -28.2 | 0 | 0 | 0 | 112.6 | | |
| 181 | T | 43.9 | Very low | 47.5 | Very low | 111 Ų | 111 | 148.8 Ų | 148.8 | 68% | 0.681 | 78% | 0.784 | S | S | * | * | | | cis | -164.6 | 147.6 | 0.1 | -173.4 | 0 | 0 | 0 | 0 | 108.8 | | |
| 182 | S | 43.7 | Very low | 47.7 | Very low | 84 Ų | 84 | 147.8 Ų | 147.8 | 59% | 0.587 | 78% | 0.782 | S | S | * | * | | | trans | -26.9 | 130.9 | 153.8 | -111.3 | 0 | 0 | 0 | 0 | 112.8 | E184 | S182-E184 PolarHBondContact O-N 3.33Š|
| 183 | I | 53.3 | Low | 48.1 | Very low | 162 Ų | 162 | 143 Ų | 143 | 83% | 0.831 | 78% | 0.776 | S | S | * | * | | | | 20.7 | 82.6 | 88.3 | -47.4 | 178.4 | 0 | 0 | 0 | 113 | | |
| 184 | E | 45.4 | Very low | 48.5 | Very low | 173 Ų | 173 | 140 Ų | 140 | 81% | 0.808 | 78% | 0.775 | S | S | * | * | | | trans | -123.4 | 110.4 | 158.2 | -80.5 | -179.3 | 134.7 | 0 | 0 | 109.1 | S182 | S182-E184 PolarHBondContact O-N 3.33Š|
| 185 | T | 53.9 | Low | 48.5 | Very low | 123 Ų | 123 | 140.1 Ų | 140.1 | 76% | 0.755 | 78% | 0.781 | S | S | * | * | | | trans | -60.7 | 138.7 | 158.4 | 46.9 | 0 | 0 | 0 | 0 | 109.8 | | |
| 186 | S | 44.6 | Very low | 48.7 | Very low | 117 Ų | 117 | 137.7 Ų | 137.7 | 82% | 0.818 | 78% | 0.78 | S | S | * | * | | | trans | 123.4 | 101.5 | 156.7 | -52.8 | 0 | 0 | 0 | 0 | 114.2 | | |
| 187 | S | 42.3 | Very low | 48.5 | Very low | 109 Ų | 109 | 137.6 Ų | 137.6 | 76% | 0.762 | 78% | 0.781 | S | S | * | * | | | | -170.8 | 90.5 | 127 | -166.5 | 0 | 0 | 0 | 0 | 109.7 | H189 | S187-H189 PolarHBondContact O-N 3.47Š|
| 188 | I | 53.4 | Low | 48.7 | Very low | 173 Ų | 173 | 136.2 Ų | 136.2 | 89% | 0.887 | 78% | 0.783 | S | S | * | * | | | trans | -67.9 | 106.9 | 148.4 | 40.7 | 152.2 | 0 | 0 | 0 | 107 | | |
| 189 | H | 46.8 | Very low | 48.8 | Very low | 140 Ų | 140 | 135.1 Ų | 135.1 | 65% | 0.648 | 79% | 0.786 | S | S | * | * | | | trans | -142 | 101.8 | 164.2 | -156.6 | 75.2 | 0 | 0 | 0 | 110.1 | S187 Q191 | S187-H189 PolarHBondContact O-N 3.47Å; H189-Q191 PolarHBondContact O-N 3.16Å |
| 190 | E | 51.6 | Low | 48.7 | Very low | 184 Ų | 184 | 138.4 Ų | 138.4 | 86% | 0.86 | 80% | 0.804 | S | S | * | * | | | trans | -44.8 | 121 | 161.2 | -55.8 | -130.6 | 137 | 0 | 0 | 111.8 | | |
| 191 | Q | 49 | Very low | 48.9 | Very low | 160 Ų | 160 | 138.3 Ų | 138.3 | 75% | 0.748 | 81% | 0.807 | S | S | * | * | | | trans | -152.7 | 110.3 | 150.2 | -68.5 | -161.4 | -29.9 | 0 | 0 | 111.6 | H189 | H189-Q191 PolarHBondContact O-N 3.16Š|
| 192 | S | 45.9 | Very low | 49.2 | Very low | 114 Ų | 114 | 139.7 Ų | 139.7 | 80% | 0.797 | 81% | 0.813 | S | S | * | * | | | trans | 60.8 | 107.5 | 140.9 | -49.2 | 0 | 0 | 0 | 0 | 119 | | |
| 193 | A | 48.2 | Very low | 49.5 | Very low | 92 Ų | 92 | 142.8 Ų | 142.8 | 76% | 0.76 | 83% | 0.826 | S | S | * | * | | | | 57.9 | 112.7 | 72.9 | 0 | 0 | 0 | 0 | 0 | 115 | | |
| 194 | S | 48.9 | Very low | 49.3 | Very low | 121 Ų | 121 | 141.6 Ų | 141.6 | 85% | 0.846 | 83% | 0.826 | S | S | * | * | | | trans | 51.5 | 121.5 | 146.4 | -54 | 0 | 0 | 0 | 0 | 121.8 | | |
| 195 | D | 48.1 | Very low | 49.5 | Very low | 171 Ų | 171 | 139.7 Ų | 139.7 | 91% | 0.914 | 83% | 0.827 | S | S | * | * | | | | -178.1 | 121.5 | 124.9 | -128.7 | 0.4 | 0 | 0 | 0 | 109.1 | | |
| 196 | G | 48.3 | Very low | 49.2 | Very low | 66 Ų | 66 | 140.8 Ų | 140.8 | 68% | 0.68 | 83% | 0.832 | S | S | * | * | | | | 104.9 | 96.8 | 96.8 | 0 | 0 | 0 | 0 | 0 | 109.9 | | |
| 197 | D | 51.2 | Low | 49.6 | Very low | 150 Ų | 150 | 142.5 Ų | 142.5 | 80% | 0.802 | 83% | 0.833 | S | S | * | * | | | | 41.4 | 113.2 | 98.9 | -164.2 | 50.6 | 0 | 0 | 0 | 114.3 | | |
| 198 | S | 53.1 | Low | 50.1 | Low | 119 Ų | 119 | 145.1 Ų | 145.1 | 83% | 0.832 | 84% | 0.838 | S | S | * | * | | | trans | 178.8 | 119.4 | 143.5 | -74.7 | 0 | 0 | 0 | 0 | 111.2 | | |
| 199 | D | 55.2 | Low | 49.8 | Very low | 159 Ų | 159 | 142.8 Ų | 142.8 | 85% | 0.85 | 83% | 0.834 | S | S | * | * | | | trans | -45.9 | 142.7 | 163.2 | -78.4 | -84.9 | 0 | 0 | 0 | 114.7 | | |
| 200 | D | 51.9 | Low | 50.1 | Low | 237 Ų | 237 | 143 Ų | 143 | 100% | 1.267 | 85% | 0.851 | S | S | * | * | | | | -159.9 | 0 | 129.7 | -165 | 63.3 | 0 | 0 | 0 | 110.3 | | |