| 1 | M | 36.6 | Very low | 42.3 | Very low | 250 Ų | 250 | 145.3 Ų | 145.3 | 100% | 1.232 | 87% | 0.869 | S | S | * | * | | | | 0 | 147 | 0 | -68.6 | 168.1 | -165.9 | 0 | 0 | 107.8 | | |
| 2 | A | 35.1 | Very low | 42.3 | Very low | 102 Ų | 102 | 139.6 Ų | 139.6 | 84% | 0.843 | 85% | 0.85 | S | S | * | * | | | trans | -60.2 | 148.3 | -142.2 | 0 | 0 | 0 | 0 | 0 | 118.8 | | |
| 3 | A | 41.2 | Very low | 42.7 | Very low | 100 Ų | 100 | 142.3 Ų | 142.3 | 83% | 0.826 | 85% | 0.847 | S | S | * | * | | | trans | -75.2 | 121.4 | 171.6 | 0 | 0 | 0 | 0 | 0 | 110.7 | Q5 | A3-Q5 PolarHBondContact O-N 3.45Š|
| 4 | Q | 56 | Low | 42.7 | Very low | 193 Ų | 193 | 145.2 Ų | 145.2 | 90% | 0.902 | 86% | 0.855 | S | S | * | * | | | trans | -80.5 | 113.9 | -177.5 | -173.2 | 142.7 | -20.2 | 0 | 0 | 111 | | |
| 5 | Q | 48.9 | Very low | 42.2 | Very low | 185 Ų | 185 | 142.1 Ų | 142.1 | 86% | 0.864 | 85% | 0.852 | S | S | * | * | | | trans | -67.6 | 133.9 | 177.3 | -60.5 | 176.1 | -57.2 | 0 | 0 | 109.8 | A3 D7 | A3-Q5 PolarHBondContact O-N 3.45Å; Q5-D7 PolarHBondContact O-N 3.46Å |
| 6 | R | 43.7 | Very low | 41.7 | Very low | 246 Ų | 246 | 137.1 Ų | 137.1 | 93% | 0.928 | 84% | 0.839 | S | S | * | * | | | trans | -70.7 | 115.1 | 176.2 | -73.7 | -86.6 | 174.3 | 151.2 | -4.2 | 108.9 | C8 | R6-C8 PolarHBondContact O-N 3.07Š|
| 7 | D | 37.9 | Very low | 41.7 | Very low | 150 Ų | 150 | 137.6 Ų | 137.6 | 80% | 0.802 | 85% | 0.846 | S | S | * | * | | | trans | -52.8 | 120 | 167.7 | -173.8 | -98.3 | 0 | 0 | 0 | 110.6 | Q5 | Q5-D7 PolarHBondContact O-N 3.46Š|
| 8 | C | 47.6 | Very low | 41.8 | Very low | 127 Ų | 127 | 135.4 Ų | 135.4 | 86% | 0.858 | 84% | 0.843 | S | S | * | * | | | trans | -104.6 | 87.7 | 169.3 | -163.8 | 0 | 0 | 0 | 0 | 107.1 | R6 | R6-C8 PolarHBondContact O-N 3.07Š|
| 9 | G | 37.1 | Very low | 42.2 | Very low | 58 Ų | 58 | 132.5 Ų | 132.5 | 60% | 0.598 | 83% | 0.834 | S | S | * | * | | | trans | -52.4 | 141.6 | 176.3 | 0 | 0 | 0 | 0 | 0 | 112.7 | | |
| 10 | G | 44.8 | Very low | 42.4 | Very low | 79 Ų | 79 | 135.5 Ų | 135.5 | 81% | 0.814 | 84% | 0.837 | S | S | * | * | | | trans | -65.1 | 142.2 | -175 | 0 | 0 | 0 | 0 | 0 | 114.6 | | |
| 11 | A | 36.4 | Very low | 42.8 | Very low | 108 Ų | 108 | 132.7 Ų | 132.7 | 89% | 0.893 | 83% | 0.828 | S | S | * | * | | | trans | -118.1 | 73.9 | 143.5 | 0 | 0 | 0 | 0 | 0 | 106.6 | Q13 | A11-Q13 PolarHBondContact O-N 3.01Š|
| 12 | A | 41.9 | Very low | 43.5 | Very low | 77 Ų | 77 | 125.3 Ų | 125.3 | 64% | 0.636 | 79% | 0.793 | S | S | * | * | | | trans | -71.9 | 116.2 | 170.3 | 0 | 0 | 0 | 0 | 0 | 109 | | |
| 13 | Q | 47.9 | Very low | 44.5 | Very low | 175 Ų | 175 | 123.8 Ų | 123.8 | 82% | 0.818 | 78% | 0.775 | S | S | * | * | | | | 66.2 | 90.4 | 129 | -56.8 | 172.1 | -66.6 | 0 | 0 | 117.1 | A11 | A11-Q13 PolarHBondContact O-N 3.01Š|
| 14 | L | 42.7 | Very low | 45 | Very low | 183 Ų | 183 | 122.7 Ų | 122.7 | 96% | 0.958 | 76% | 0.755 | S | S | * | * | | | trans | -129 | 84.7 | 150.8 | -70.4 | 176.9 | 0 | 0 | 0 | 109.7 | | |
| 15 | A | 35.6 | Very low | 45 | Very low | 98 Ų | 98 | 115.7 Ų | 115.7 | 81% | 0.81 | 73% | 0.734 | S | S | * | * | | | trans | -159 | 124.4 | 154.9 | 0 | 0 | 0 | 0 | 0 | 107 | | |
| 16 | G | 33.6 | Very low | 45.5 | Very low | 62 Ų | 62 | 113.2 Ų | 113.2 | 64% | 0.639 | 72% | 0.717 | S | S | * | * | | | trans | -63.7 | -177 | -168.8 | 0 | 0 | 0 | 0 | 0 | 115.5 | A18 | G16-A18 PolarHBondContact O-N 2.78Š|
| 17 | P | 42.3 | Very low | 46.3 | Very low | 147 Ų | 147 | 104.6 Ų | 104.6 | 96% | 0.955 | 69% | 0.686 | S | S | * | * | S | Bend | trans | -72.6 | 80.4 | 177.3 | 32.2 | -33.2 | 0 | 0 | 0 | 109.2 | | |
| 18 | A | 43.5 | Very low | 47.5 | Very low | 97 Ų | 97 | 99.4 Ų | 99.4 | 80% | 0.802 | 66% | 0.66 | S | S | * | * | | | trans | -143 | 25.9 | 176.5 | 0 | 0 | 0 | 0 | 0 | 111.9 | G16 | G16-A18 PolarHBondContact O-N 2.78Š|
| 19 | A | 48.6 | Very low | 48.3 | Very low | 81 Ų | 81 | 94.3 Ų | 94.3 | 67% | 0.669 | 63% | 0.626 | S | S | * | * | | | trans | -146.7 | 60.1 | 169 | 0 | 0 | 0 | 0 | 0 | 108.5 | A21 | A19-A21 PolarHBondContact O-N 3.13Š|
| 20 | E | 46.2 | Very low | 49.5 | Very low | 191 Ų | 191 | 96.7 Ų | 96.7 | 89% | 0.893 | 63% | 0.631 | S | S | * | * | | | trans | -58.1 | 77.7 | 134.1 | -64.5 | -69 | 96.9 | 0 | 0 | 104.7 | D22 | E20-D22 PolarHBondContact O-N 3.44Š|
| 21 | A | 52.2 | Low | 50.3 | Low | 78 Ų | 78 | 99 Ų | 99 | 65% | 0.645 | 63% | 0.629 | S | S | * | * | | | trans | -65.9 | 92.8 | 175.1 | 0 | 0 | 0 | 0 | 0 | 103.2 | A19 P23 | A19-A21 PolarHBondContact O-N 3.13Å; A21-P23 WeakPolarHBondContact O-CD 3.2Å |
| 22 | D | 50.9 | Low | 51.6 | Low | 94 Ų | 94 | 97.4 Ų | 97.4 | 50% | 0.503 | 61% | 0.61 | S | S | . | * | | | trans | -38.1 | 112.3 | 176.4 | 172.9 | -89.7 | 0 | 0 | 0 | 106.6 | E20 L24 G25 | E20-D22 PolarHBondContact O-N 3.44Å; D22-L24 PolarHBondContact O-N 2.98Å; D22-L24 VanDerWaalsContact OD1-C 3.31Å; D22-L24 VanDerWaalsContact OD1-CA 3.29Å; D22-L24 WeakPolarHBondContact OD1-CA 3.38Å; D22-L24 WeakPolarHBondContact OD1-CB 3.08Å; D22-L24 PolarHBondContact OD1-N 3.03Å; D22-G25 PolarHBondContact O-N 3.18Å; D22-G25 PolarHBondContact OD1-N 3.13Å |
| 23 | P | 55 | Low | 52.8 | Low | 70 Ų | 70 | 100.2 Ų | 100.2 | 46% | 0.455 | 61% | 0.614 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -64.6 | -8.2 | -168.9 | 23.1 | -32.5 | 0 | 0 | 0 | 111.5 | A21 R26 F27 | A21-P23 WeakPolarHBondContact O-CD 3.2Å; P23-R26 WeakPolarHBondContact O-CG 3.32Å; P23-R26 PolarHBondContact O-NE 2.89Å; P23-F27 WeakPolarHBondContact O-CD2 2.91Å; P23-F27 WeakPolarHBondContact O-CE2 3.05Å |
| 24 | L | 52.9 | Low | 53.6 | Low | 78 Ų | 78 | 98.5 Ų | 98.5 | 41% | 0.408 | 61% | 0.606 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -91.6 | -20.2 | 173.4 | -52.6 | 92 | 0 | 0 | 0 | 112.9 | D22 R26 F27 T28 V35 | D22-L24 PolarHBondContact O-N 2.98Å; D22-L24 VanDerWaalsContact OD1-C 3.31Å; D22-L24 VanDerWaalsContact OD1-CA 3.29Å; D22-L24 WeakPolarHBondContact OD1-CA 3.38Å; D22-L24 WeakPolarHBondContact OD1-CB 3.08Å; D22-L24 PolarHBondContact OD1-N 3.03Å; L24-R26 PolarHBondContact O-N 3.28Å; L24-F27 CarbonylContact O-C 3.3Å; L24-F27 VanDerWaalsContact O-C 3.3Å; L24-F27 WeakPolarHBondContact O-CA 3.32Å; L24-F27 PolarHBondContact O-N 2.84Å; L24-T28 WeakPolarHBondContact O-CG2 3.16Å; L24-T28 PolarHBondContact O-N 3.25Å; L24-T28 PolarHBondContact O-OG1 2.89Å; L24-V35 HydrophobicContact CB-CG2 4.44Å; L24-V35 HydrophobicContact CD2-CG1 4.23Å; L24-V35 HydrophobicContact CD2-CG2 4.03Å |
| 25 | G | 56.2 | Low | 54.9 | Low | 46 Ų | 46 | 93 Ų | 93 | 47% | 0.474 | 58% | 0.58 | S | S | . | * | G | 310 helix | trans | -58.8 | -29 | 173.9 | 0 | 0 | 0 | 0 | 0 | 113.3 | D22 F27 T28 | D22-G25 PolarHBondContact O-N 3.18Å; D22-G25 PolarHBondContact OD1-N 3.13Å; G25-F27 VanDerWaalsContact C-N 3.34Å; G25-T28 PolarHBondContact O-OG1 3.18Å; G25-T28 VanDerWaalsContact O-OG1 3.13Å |
| 26 | R | 58.2 | Low | 56.1 | Low | 133 Ų | 133 | 93.5 Ų | 93.5 | 50% | 0.502 | 56% | 0.561 | S | S | . | * | G | 310 helix | trans | -82.3 | -6.1 | 170.7 | 60.9 | 175.7 | 176.4 | -177.9 | 1.4 | 114.2 | P23 L24 F63 | P23-R26 WeakPolarHBondContact O-CG 3.32Å; P23-R26 PolarHBondContact O-NE 2.89Å; L24-R26 PolarHBondContact O-N 3.28Å; R26-F63 WeakPolarHBondContact O-CE1 3.11Å; R26-F63 WeakPolarHBondContact O-CZ 3.14Å |
| 27 | F | 60.8 | Low | 57.1 | Low | 64 Ų | 64 | 100.2 Ų | 100.2 | 28% | 0.281 | 58% | 0.576 | S | S | . | * | G | 310 helix | trans | -120.1 | 14.2 | 178.9 | -58.4 | -59.8 | 0 | 0 | 0 | 112.2 | P23 L24 G25 V35 Y36 P39 | P23-F27 WeakPolarHBondContact O-CD2 2.91Å; P23-F27 WeakPolarHBondContact O-CE2 3.05Å; L24-F27 CarbonylContact O-C 3.3Å; L24-F27 VanDerWaalsContact O-C 3.3Å; L24-F27 WeakPolarHBondContact O-CA 3.32Å; L24-F27 PolarHBondContact O-N 2.84Å; G25-F27 VanDerWaalsContact C-N 3.34Å; F27-V35 HydrophobicContact CB-CG1 4.33Å; F27-V35 CarbonylContact O-C 3.54Å; F27-V35 WeakPolarHBondContact O-CA 3.43Å; F27-Y36 WeakPolarHBondContact O-CD2 3.29Å; F27-Y36 PolarHBondContact O-N 2.95Å; F27-P39 HydrophobicContact CE1-CB 4.42Å |
| 28 | T | 63.8 | Low | 57.2 | Low | 42 Ų | 42 | 101.4 Ų | 101.4 | 26% | 0.258 | 57% | 0.566 | S | S | . | * | B | Isolated β-bridge | trans | -101.6 | 136.4 | 175.4 | 44.6 | 0 | 0 | 0 | 0 | 110.3 | L24 G25 E34 V35 | L24-T28 WeakPolarHBondContact O-CG2 3.16Å; L24-T28 PolarHBondContact O-N 3.25Å; L24-T28 PolarHBondContact O-OG1 2.89Å; G25-T28 PolarHBondContact O-OG1 3.18Å; G25-T28 VanDerWaalsContact O-OG1 3.13Å; T28-E34 VanDerWaalsContact CA-O 3.32Å; T28-E34 WeakPolarHBondContact CA-O 3.19Å; T28-V35 HydrophobicContact CG2-CG2 3.74Å |
| 29 | C | 63.7 | Low | 57.6 | Low | 20 Ų | 20 | 101.4 Ų | 101.4 | 14% | 0.135 | 56% | 0.558 | C | S | . | * | | | trans | -67.8 | 124.5 | 169.9 | 178.9 | 0 | 0 | 0 | 0 | 108.7 | V31 C32 L33 E34 | C29-V31 PolarHBondContact O-N 3.19Å; C29-V31 VanDerWaalsContact O-N 3.07Å; C29-C32 HydrophobicContact CB-CB 4.09Å; C29-C32 PolarHBondContact O-N 2.85Å; C29-C32 PolarHBondContact SG-N 2.85Å; C29-L33 WeakPolarHBondContact O-CA 3.35Å; C29-L33 PolarHBondContact O-N 2.8Å; C29-E34 PolarHBondContact N-O 3.17Å |
| 30 | P | 63 | Low | 57.4 | Low | 108 Ų | 108 | 102.6 Ų | 102.6 | 70% | 0.701 | 56% | 0.557 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -67.7 | -10.4 | 179.8 | 27.8 | -35.2 | 0 | 0 | 0 | 113.6 | | |
| 31 | V | 61.5 | Low | 57.4 | Low | 127 Ų | 127 | 102.5 Ų | 102.5 | 77% | 0.77 | 56% | 0.556 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -98.8 | -44.7 | 179.4 | -176.8 | 0 | 0 | 0 | 0 | 111.2 | C29 | C29-V31 PolarHBondContact O-N 3.19Å; C29-V31 VanDerWaalsContact O-N 3.07Å |
| 32 | C | 64.3 | Low | 57.3 | Low | 74 Ų | 74 | 103.5 Ų | 103.5 | 50% | 0.5 | 55% | 0.554 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -97 | -14.4 | -175.7 | -49.6 | 0 | 0 | 0 | 0 | 113.1 | C29 E34 | C29-C32 HydrophobicContact CB-CB 4.09Å; C29-C32 PolarHBondContact O-N 2.85Å; C29-C32 PolarHBondContact SG-N 2.85Å; C32-E34 HydrophobicContact CB-CB 4.44Å; C32-E34 HydrophobicContact CB-CG 4.34Å; C32-E34 PolarHBondContact O-N 2.78Å |
| 33 | L | 66.5 | Low | 57.1 | Low | 136 Ų | 136 | 104.2 Ų | 104.2 | 71% | 0.712 | 56% | 0.564 | S | S | * | * | | | trans | 55.4 | 10.7 | -171.7 | -57.9 | 176.9 | 0 | 0 | 0 | 115.1 | C29 | C29-L33 WeakPolarHBondContact O-CA 3.35Å; C29-L33 PolarHBondContact O-N 2.8Å |
| 34 | E | 65.2 | Low | 56.8 | Low | 139 Ų | 139 | 103.9 Ų | 103.9 | 65% | 0.65 | 56% | 0.563 | S | S | * | * | | | trans | -82.7 | 143.6 | 176.3 | -68.3 | 178.4 | 104.3 | 0 | 0 | 111.5 | T28 C29 C32 | T28-E34 VanDerWaalsContact CA-O 3.32Å; T28-E34 WeakPolarHBondContact CA-O 3.19Å; C29-E34 PolarHBondContact N-O 3.17Å; C32-E34 HydrophobicContact CB-CB 4.44Å; C32-E34 HydrophobicContact CB-CG 4.34Å; C32-E34 PolarHBondContact O-N 2.78Å |
| 35 | V | 68.8 | Low | 56.5 | Low | 68 Ų | 68 | 103.5 Ų | 103.5 | 41% | 0.412 | 58% | 0.577 | S | S | . | * | B | Isolated β-bridge | trans | -80.3 | 128.8 | 176.1 | -179 | 0 | 0 | 0 | 0 | 109.3 | L24 F27 T28 E37 | L24-V35 HydrophobicContact CB-CG2 4.44Å; L24-V35 HydrophobicContact CD2-CG1 4.23Å; L24-V35 HydrophobicContact CD2-CG2 4.03Å; F27-V35 HydrophobicContact CB-CG1 4.33Å; F27-V35 CarbonylContact O-C 3.54Å; F27-V35 WeakPolarHBondContact O-CA 3.43Å; T28-V35 HydrophobicContact CG2-CG2 3.74Å; V35-E37 PolarHBondContact O-N 2.77Å; V35-E37 VanDerWaalsContact O-N 3.13Å |
| 36 | Y | 60.2 | Low | 56.1 | Low | 109 Ų | 109 | 106.6 Ų | 106.6 | 43% | 0.427 | 58% | 0.579 | S | S | . | * | | | trans | -63.3 | 113.1 | 171.8 | -64.1 | -70.5 | 0 | 0 | 0 | 110.1 | F27 K38 | F27-Y36 WeakPolarHBondContact O-CD2 3.29Å; F27-Y36 PolarHBondContact O-N 2.95Å; Y36-K38 PolarHBondContact O-N 3.05Å |
| 37 | E | 55.1 | Low | 55.5 | Low | 203 Ų | 203 | 105.5 Ų | 105.5 | 95% | 0.949 | 59% | 0.587 | S | S | * | * | S | Bend | trans | -65.6 | -17.6 | -180 | -62.1 | -174.7 | 95.2 | 0 | 0 | 113.6 | V35 | V35-E37 PolarHBondContact O-N 2.77Å; V35-E37 VanDerWaalsContact O-N 3.13Å |
| 38 | K | 45.8 | Very low | 54.9 | Low | 172 Ų | 172 | 107.5 Ų | 107.5 | 75% | 0.748 | 62% | 0.615 | S | S | * | * | S | Bend | trans | -139 | 118.5 | -179.8 | -155.9 | 157.8 | 176.6 | 171.8 | 0 | 107 | Y36 V40 | Y36-K38 PolarHBondContact O-N 3.05Å; K38-V40 VanDerWaalsContact C-N 3.33Å; K38-V40 WeakPolarHBondContact O-CG2 2.93Å; K38-V40 PolarHBondContact O-N 3.18Å |
| 39 | P | 50.3 | Low | 54 | Low | 96 Ų | 96 | 111.4 Ų | 111.4 | 62% | 0.623 | 63% | 0.634 | S | S | * | * | | | trans | -64.2 | 98.8 | -176.7 | 25.8 | -33.1 | 0 | 0 | 0 | 108.2 | F27 Q41 | F27-P39 HydrophobicContact CE1-CB 4.42Å; P39-Q41 PolarHBondContact O-N 2.83Å; P39-Q41 VanDerWaalsContact O-N 3.17Å |
| 40 | V | 44.1 | Very low | 53.3 | Low | 106 Ų | 106 | 116.8 Ų | 116.8 | 64% | 0.642 | 67% | 0.668 | S | S | * | * | | | trans | -69 | 115.7 | 171.2 | -154.7 | 0 | 0 | 0 | 0 | 104.3 | K38 V42 | K38-V40 VanDerWaalsContact C-N 3.33Å; K38-V40 WeakPolarHBondContact O-CG2 2.93Å; K38-V40 PolarHBondContact O-N 3.18Å; V40-V42 PolarHBondContact O-N 3.09Å |
| 41 | Q | 47.6 | Very low | 52.4 | Low | 189 Ų | 189 | 115.3 Ų | 115.3 | 88% | 0.883 | 66% | 0.661 | S | S | * | * | | | trans | -63.3 | 95.3 | 170.7 | -68.7 | -174.2 | 93.5 | 0 | 0 | 106.3 | P39 P43 | P39-Q41 PolarHBondContact O-N 2.83Å; P39-Q41 VanDerWaalsContact O-N 3.17Å; Q41-P43 WeakPolarHBondContact O-CD 3.31Å; Q41-P43 VanDerWaalsContact O-N 3.16Å |
| 42 | V | 49 | Very low | 52.1 | Low | 100 Ų | 100 | 115.8 Ų | 115.8 | 61% | 0.606 | 67% | 0.666 | S | S | * | * | | | trans | -68.5 | 110.7 | 172.1 | -178.7 | 0 | 0 | 0 | 0 | 105 | V40 C44 | V40-V42 PolarHBondContact O-N 3.09Å; V42-C44 PolarHBondContact O-N 2.88Å |
| 43 | P | 48 | Very low | 51.2 | Low | 109 Ų | 109 | 117.4 Ų | 117.4 | 71% | 0.708 | 67% | 0.674 | S | S | * | * | | | trans | -58.6 | 128.8 | 175 | 25.9 | -31.9 | 0 | 0 | 0 | 106.4 | Q41 G45 | Q41-P43 WeakPolarHBondContact O-CD 3.31Å; Q41-P43 VanDerWaalsContact O-N 3.16Å; P43-G45 PolarHBondContact O-N 2.82Å |
| 44 | C | 48.3 | Very low | 50.4 | Low | 63 Ų | 63 | 120 Ų | 120 | 43% | 0.426 | 69% | 0.685 | S | S | . | * | | | trans | -59.4 | 111.2 | 175.4 | 59.1 | 0 | 0 | 0 | 0 | 106.7 | V42 H46 | V42-C44 PolarHBondContact O-N 2.88Å; C44-H46 VanDerWaalsContact CB-ND1 3.31Å; C44-H46 WeakPolarHBondContact CB-ND1 3.39Å; C44-H46 PolarHBondContact O-N 3.4Å; C44-H46 PolarHBondContact SG-ND1 3.36Å; C44-H46 VanDerWaalsContact SG-ND1 3.36Å |
| 45 | G | 47.1 | Very low | 49.4 | Very low | 69 Ų | 69 | 120 Ų | 120 | 71% | 0.711 | 69% | 0.688 | S | S | * | * | | | trans | -68.6 | 30.5 | -174.2 | 0 | 0 | 0 | 0 | 0 | 113.9 | P43 V47 | P43-G45 PolarHBondContact O-N 2.82Å; G45-V47 VanDerWaalsContact C-N 3.33Å; G45-V47 PolarHBondContact O-N 3.39Å |
| 46 | H | 47.2 | Very low | 48.6 | Very low | 112 Ų | 112 | 121.1 Ų | 121.1 | 52% | 0.519 | 70% | 0.704 | S | S | . | * | | | trans | -68.6 | 89.5 | 174.2 | -59.1 | 129.9 | 0 | 0 | 0 | 108.7 | C44 A48 | C44-H46 VanDerWaalsContact CB-ND1 3.31Å; C44-H46 WeakPolarHBondContact CB-ND1 3.39Å; C44-H46 PolarHBondContact O-N 3.4Å; C44-H46 PolarHBondContact SG-ND1 3.36Å; C44-H46 VanDerWaalsContact SG-ND1 3.36Å; H46-A48 PolarHBondContact O-N 2.73Å |
| 47 | V | 44.9 | Very low | 48 | Very low | 110 Ų | 110 | 119.2 Ų | 119.2 | 67% | 0.667 | 71% | 0.711 | S | S | * | * | | | trans | -73.2 | 115.9 | 161.4 | 170.4 | 0 | 0 | 0 | 0 | 106.8 | G45 L49 | G45-V47 VanDerWaalsContact C-N 3.33Å; G45-V47 PolarHBondContact O-N 3.39Å; V47-L49 HydrophobicContact CB-CD1 4.17Å; V47-L49 HydrophobicContact CG1-CD1 3.44Å; V47-L49 VanDerWaalsContact CG1-CD1 3.44Å; V47-L49 HydrophobicContact CG1-CG 3.66Å; V47-L49 PolarHBondContact O-N 3.41Å |
| 48 | A | 49 | Very low | 47.7 | Very low | 106 Ų | 106 | 114.6 Ų | 114.6 | 88% | 0.876 | 70% | 0.698 | S | S | * | * | | | trans | -68.4 | 81.4 | 173.4 | 0 | 0 | 0 | 0 | 0 | 109.9 | H46 | H46-A48 PolarHBondContact O-N 2.73Š|
| 49 | L | 44 | Very low | 47.9 | Very low | 123 Ų | 123 | 111.3 Ų | 111.3 | 64% | 0.644 | 69% | 0.692 | S | S | * | * | | | trans | -94.2 | 128.8 | 169.8 | -82.8 | 143.9 | 0 | 0 | 0 | 109.2 | V47 S51 | V47-L49 HydrophobicContact CB-CD1 4.17Å; V47-L49 HydrophobicContact CG1-CD1 3.44Å; V47-L49 VanDerWaalsContact CG1-CD1 3.44Å; V47-L49 HydrophobicContact CG1-CG 3.66Å; V47-L49 PolarHBondContact O-N 3.41Å; L49-S51 VanDerWaalsContact C-N 3.3Å; L49-S51 PolarHBondContact O-N 2.76Å; L49-S51 VanDerWaalsContact O-N 3.08Å |
| 50 | P | 49 | Very low | 47.8 | Very low | 133 Ų | 133 | 108.6 Ų | 108.6 | 86% | 0.864 | 68% | 0.675 | S | S | * | * | | | trans | -83 | 66.7 | 175.8 | 34.5 | -35.6 | 0 | 0 | 0 | 111.1 | | |
| 51 | S | 43.8 | Very low | 47.9 | Very low | 78 Ų | 78 | 106.4 Ų | 106.4 | 55% | 0.545 | 67% | 0.674 | S | S | . | * | S | Bend | trans | -151 | 145.5 | 177 | 55.3 | 0 | 0 | 0 | 0 | 115.4 | L49 V53 | L49-S51 VanDerWaalsContact C-N 3.3Å; L49-S51 PolarHBondContact O-N 2.76Å; L49-S51 VanDerWaalsContact O-N 3.08Å; S51-V53 VanDerWaalsContact C-N 3.33Å; S51-V53 PolarHBondContact O-N 2.9Å; S51-V53 VanDerWaalsContact O-N 3.09Å |
| 52 | P | 55.2 | Low | 48.2 | Very low | 136 Ų | 136 | 100.3 Ų | 100.3 | 88% | 0.883 | 66% | 0.656 | S | S | * | * | | | trans | -85.6 | 69.7 | -179.4 | 36.1 | -35.7 | 0 | 0 | 0 | 111 | | |
| 53 | V | 46.7 | Very low | 48 | Very low | 108 Ų | 108 | 100.5 Ų | 100.5 | 66% | 0.655 | 65% | 0.649 | S | S | * | * | | | trans | -128.1 | 106.4 | 164.8 | 166.1 | 0 | 0 | 0 | 0 | 107.4 | S51 I55 | S51-V53 VanDerWaalsContact C-N 3.33Å; S51-V53 PolarHBondContact O-N 2.9Å; S51-V53 VanDerWaalsContact O-N 3.09Å; V53-I55 HydrophobicContact CG1-CG1 3.84Å; V53-I55 PolarHBondContact O-N 2.98Å |
| 54 | M | 48.5 | Very low | 48 | Very low | 192 Ų | 192 | 98.1 Ų | 98.1 | 95% | 0.946 | 63% | 0.634 | S | S | * | * | | | trans | -65 | 84 | 163.2 | -84 | -174.7 | -88.6 | 0 | 0 | 108.2 | A56 | M54-A56 PolarHBondContact O-N 3.08Š|
| 55 | I | 45.3 | Very low | 47.9 | Very low | 139 Ų | 139 | 104 Ų | 104 | 71% | 0.713 | 65% | 0.653 | S | S | * | * | | | trans | -65 | 111.8 | 151.7 | -55.9 | -175.4 | 0 | 0 | 0 | 103.9 | V53 A57 | V53-I55 HydrophobicContact CG1-CG1 3.84Å; V53-I55 PolarHBondContact O-N 2.98Å; I55-A57 PolarHBondContact O-N 3.06Å |
| 56 | A | 50.7 | Low | 48 | Very low | 91 Ų | 91 | 103.8 Ų | 103.8 | 75% | 0.752 | 65% | 0.65 | S | S | * | * | | | trans | -47.7 | 109.6 | 173.4 | 0 | 0 | 0 | 0 | 0 | 108 | M54 | M54-A56 PolarHBondContact O-N 3.08Š|
| 57 | A | 48.2 | Very low | 47.8 | Very low | 68 Ų | 68 | 106.8 Ų | 106.8 | 56% | 0.562 | 66% | 0.657 | S | S | * | * | | | trans | -58.9 | 130.3 | -169.1 | 0 | 0 | 0 | 0 | 0 | 110 | I55 V59 C60 | I55-A57 PolarHBondContact O-N 3.06Å; A57-V59 PolarHBondContact O-N 3.24Å; A57-C60 HydrophobicContact CB-CB 4.25Å |
| 58 | P | 48.8 | Very low | 47.8 | Very low | 106 Ų | 106 | 108.2 Ų | 108.2 | 69% | 0.688 | 67% | 0.666 | S | S | * | * | S | Bend | trans | -69.2 | 122.9 | 159.3 | 30 | -28.1 | 0 | 0 | 0 | 106.3 | C60 | P58-C60 VanDerWaalsContact C-N 3.28Å; P58-C60 PolarHBondContact O-N 2.8Å |
| 59 | V | 50.9 | Low | 47.6 | Very low | 103 Ų | 103 | 109.6 Ų | 109.6 | 62% | 0.624 | 66% | 0.658 | S | S | * | * | S | Bend | trans | 62.3 | 6.9 | 155 | 89.1 | 0 | 0 | 0 | 0 | 119.4 | A57 G61 | A57-V59 PolarHBondContact O-N 3.24Å; V59-G61 PolarHBondContact O-N 2.77Å |
| 60 | C | 46.6 | Very low | 47.4 | Very low | 40 Ų | 40 | 108.7 Ų | 108.7 | 27% | 0.27 | 66% | 0.661 | S | S | . | * | H | α-helix | trans | -67.5 | -20.8 | 175.2 | -77.8 | 0 | 0 | 0 | 0 | 113.6 | A57 P58 A62 | A57-C60 HydrophobicContact CB-CB 4.25Å; P58-C60 VanDerWaalsContact C-N 3.28Å; P58-C60 PolarHBondContact O-N 2.8Å; C60-A62 PolarHBondContact O-N 3.23Å |
| 61 | G | 47.5 | Very low | 46.9 | Very low | 60 Ų | 60 | 110.3 Ų | 110.3 | 62% | 0.619 | 66% | 0.657 | S | S | * | * | H | α-helix | trans | -69.8 | -25.5 | -175 | 0 | 0 | 0 | 0 | 0 | 115.7 | V59 | V59-G61 PolarHBondContact O-N 2.77Å |
| 62 | A | 52.6 | Low | 47.2 | Very low | 60 Ų | 60 | 109.7 Ų | 109.7 | 50% | 0.496 | 66% | 0.663 | S | S | . | * | H | α-helix | trans | -93.2 | -23.4 | -171.3 | 0 | 0 | 0 | 0 | 0 | 114.4 | C60 | C60-A62 PolarHBondContact O-N 3.23Å |
| 63 | F | 46.5 | Very low | 47 | Very low | 104 Ų | 104 | 109.3 Ų | 109.3 | 46% | 0.456 | 66% | 0.664 | S | S | . | * | H | α-helix | trans | -105.8 | -14 | -174.3 | -81 | -89.3 | 0 | 0 | 0 | 114.9 | R26 K65 | R26-F63 WeakPolarHBondContact O-CE1 3.11Å; R26-F63 WeakPolarHBondContact O-CZ 3.14Å; F63-K65 PolarHBondContact O-N 3.4Å |
| 64 | C | 47.2 | Very low | 46.8 | Very low | 60 Ų | 60 | 108 Ų | 108 | 41% | 0.405 | 66% | 0.664 | S | S | . | * | | | trans | -93.3 | 21.1 | -174.4 | -68.7 | 0 | 0 | 0 | 0 | 114.8 | G66 | C64-G66 PolarHBondContact O-N 2.92Š|
| 65 | K | 46.9 | Very low | 46.9 | Very low | 187 Ų | 187 | 107.1 Ų | 107.1 | 81% | 0.813 | 66% | 0.661 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -86.4 | 63.4 | 174.3 | -54.7 | -61.9 | 173 | -174.8 | 0 | 109.8 | F63 | F63-K65 PolarHBondContact O-N 3.4Š|
| 66 | G | 48.8 | Very low | 46.5 | Very low | 64 Ų | 64 | 108.8 Ų | 108.8 | 66% | 0.66 | 67% | 0.666 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 179.9 | -4.7 | -179.4 | 0 | 0 | 0 | 0 | 0 | 116.2 | C64 T68 | C64-G66 PolarHBondContact O-N 2.92Å; G66-T68 PolarHBondContact O-N 3.03Å |
| 67 | W | 43.8 | Very low | 46 | Very low | 174 Ų | 174 | 109.9 Ų | 109.9 | 66% | 0.659 | 66% | 0.663 | S | S | * | * | | | trans | -97 | 76.8 | 172.7 | -92.3 | 22.3 | 0 | 0 | 0 | 110.8 | L69 C70 | W67-L69 PolarHBondContact O-N 2.9Å; W67-C70 HydrophobicContact CE3-CB 4.15Å; W67-C70 WeakPolarHBondContact CZ3-SG 3.26Å |
| 68 | T | 43.8 | Very low | 46 | Very low | 140 Ų | 140 | 113.5 Ų | 113.5 | 86% | 0.859 | 68% | 0.678 | S | S | * | * | S | Bend | trans | -67.2 | -0.5 | 159.3 | -61 | 0 | 0 | 0 | 0 | 111.7 | G66 | G66-T68 PolarHBondContact O-N 3.03Š|
| 69 | L | 45.8 | Very low | 46.1 | Very low | 136 Ų | 136 | 112.5 Ų | 112.5 | 71% | 0.712 | 67% | 0.674 | S | S | * | * | | | trans | -138.2 | 67.7 | -176.4 | -149.6 | 73.1 | 0 | 0 | 0 | 113.3 | W67 Q71 | W67-L69 PolarHBondContact O-N 2.9Å; L69-Q71 VanDerWaalsContact C-N 3.33Å; L69-Q71 HydrophobicContact CD1-CB 4.33Å |
| 70 | C | 39.8 | Very low | 46.1 | Very low | 104 Ų | 104 | 112.8 Ų | 112.8 | 70% | 0.703 | 68% | 0.681 | S | S | * | * | | | trans | -103.2 | 55.5 | 146 | -115.7 | 0 | 0 | 0 | 0 | 108.9 | W67 | W67-C70 HydrophobicContact CE3-CB 4.15Å; W67-C70 WeakPolarHBondContact CZ3-SG 3.26Å |
| 71 | Q | 36.8 | Very low | 46.4 | Very low | 167 Ų | 167 | 119.3 Ų | 119.3 | 78% | 0.78 | 71% | 0.707 | S | S | * | * | | | trans | -86.1 | 127.1 | 155.2 | -79.9 | -100.9 | 55.9 | 0 | 0 | 106.4 | L69 | L69-Q71 VanDerWaalsContact C-N 3.33Å; L69-Q71 HydrophobicContact CD1-CB 4.33Å |
| 72 | G | 50.2 | Low | 46.7 | Very low | 65 Ų | 65 | 126 Ų | 126 | 67% | 0.67 | 72% | 0.722 | S | S | * | * | | | trans | -63 | 176.5 | -164.4 | 0 | 0 | 0 | 0 | 0 | 116.6 | | |
| 73 | S | 52.5 | Low | 46.7 | Very low | 128 Ų | 128 | 131.8 Ų | 131.8 | 90% | 0.895 | 76% | 0.759 | S | S | * | * | | | trans | 76.9 | 84.3 | 160.2 | -53.9 | 0 | 0 | 0 | 0 | 116.9 | | |
| 74 | A | 41.7 | Very low | 46.7 | Very low | 80 Ų | 80 | 133.2 Ų | 133.2 | 66% | 0.661 | 77% | 0.774 | S | S | * | * | | | trans | -165.9 | 73.9 | 140.6 | 0 | 0 | 0 | 0 | 0 | 110.4 | Q76 | A74-Q76 HydrophobicContact CB-CG 4.18Å; A74-Q76 PolarHBondContact O-N 3.37Å |
| 75 | I | 49.9 | Very low | 46.6 | Very low | 173 Ų | 173 | 137.1 Ų | 137.1 | 89% | 0.887 | 79% | 0.794 | S | S | * | * | | | trans | -63.2 | 78.3 | 142.7 | 26.9 | 169.8 | 0 | 0 | 0 | 106.3 | T77 | I75-T77 PolarHBondContact O-N 3.42Š|
| 76 | Q | 37.1 | Very low | 46.6 | Very low | 174 Ų | 174 | 134.3 Ų | 134.3 | 81% | 0.813 | 79% | 0.793 | S | S | * | * | | | trans | -79 | 85.2 | 165.5 | -78.7 | -162.1 | 101.7 | 0 | 0 | 107.5 | A74 V78 | A74-Q76 HydrophobicContact CB-CG 4.18Å; A74-Q76 PolarHBondContact O-N 3.37Å; Q76-V78 PolarHBondContact O-N 3.31Å |
| 77 | T | 41.5 | Very low | 46.5 | Very low | 114 Ų | 114 | 138.4 Ų | 138.4 | 70% | 0.699 | 80% | 0.801 | S | S | * | * | | | trans | 24.6 | 86.7 | 134.2 | -26.3 | 0 | 0 | 0 | 0 | 114.8 | I75 S79 | I75-T77 PolarHBondContact O-N 3.42Å; T77-S79 PolarHBondContact O-N 3.42Å |
| 78 | V | 47.9 | Very low | 46.7 | Very low | 144 Ų | 144 | 136.2 Ų | 136.2 | 87% | 0.873 | 81% | 0.809 | S | S | * | * | S | Bend | trans | -67.4 | 68.3 | 152.3 | -74.2 | 0 | 0 | 0 | 0 | 109 | Q76 | Q76-V78 PolarHBondContact O-N 3.31Š|
| 79 | S | 51.3 | Low | 46.9 | Very low | 86 Ų | 86 | 135.9 Ų | 135.9 | 60% | 0.601 | 81% | 0.806 | S | S | * | * | | | trans | -171.3 | 122.6 | 170.3 | -80.4 | 0 | 0 | 0 | 0 | 111.8 | T77 | T77-S79 PolarHBondContact O-N 3.42Š|
| 80 | S | 49.7 | Very low | 46.9 | Very low | 109 Ų | 109 | 135.9 Ų | 135.9 | 76% | 0.762 | 81% | 0.813 | S | S | * | * | | | trans | 78.3 | 122.9 | 161.4 | -50.4 | 0 | 0 | 0 | 0 | 115.5 | | |
| 81 | Q | 53.7 | Low | 47.5 | Very low | 177 Ų | 177 | 138.4 Ų | 138.4 | 83% | 0.827 | 82% | 0.821 | S | S | * | * | | | cis | -159.8 | 135.5 | 11.9 | -129.8 | 163.1 | 69.4 | 0 | 0 | 107.1 | | |
| 82 | Q | 54.5 | Low | 48.4 | Very low | 200 Ų | 200 | 136 Ų | 136 | 94% | 0.935 | 83% | 0.825 | S | S | * | * | | | trans | -74.8 | 114.5 | 161.3 | -176.5 | 167 | 89.3 | 0 | 0 | 106.6 | | |
| 83 | S | 50.9 | Low | 48.2 | Very low | 182 Ų | 182 | 142.5 Ų | 142.5 | 100% | 1.273 | 84% | 0.839 | S | S | * | * | | | trans | -168 | 0 | 146.8 | -167.3 | 0 | 0 | 0 | 0 | 111.6 | | |