| 1 | M | 39.9 | Very low | 50.2 | Low | 230 Ų | 230 | 145.3 Ų | 145.3 | 100% | 1.133 | 81% | 0.809 | S | S | * | * | | | | 0 | 95.7 | 0 | -67.8 | -59.5 | 176.5 | 0 | 0 | 108.3 | | |
| 2 | S | 42.5 | Very low | 50.4 | Low | 90 Ų | 90 | 151.1 Ų | 151.1 | 63% | 0.629 | 81% | 0.809 | S | S | * | * | | | trans | 51.7 | 157.8 | 149.2 | 1.6 | 0 | 0 | 0 | 0 | 122.1 | | |
| 3 | F | 43.7 | Very low | 50.4 | Low | 178 Ų | 178 | 156.2 Ų | 156.2 | 78% | 0.781 | 81% | 0.81 | S | S | * | * | | | cis | -157.1 | 144.3 | -6.9 | -95.1 | -53.4 | 0 | 0 | 0 | 106.1 | | |
| 4 | L | 52.3 | Low | 50.3 | Low | 143 Ų | 143 | 155.1 Ų | 155.1 | 75% | 0.749 | 81% | 0.813 | S | S | * | * | | | trans | 38.8 | 127.3 | 142.8 | -68.8 | 137.2 | 0 | 0 | 0 | 120.6 | | |
| 5 | R | 58.6 | Low | 50.4 | Low | 246 Ų | 246 | 152.8 Ų | 152.8 | 93% | 0.928 | 81% | 0.808 | S | S | * | * | | | | -155.9 | 111.5 | 120.4 | -108.4 | 171.9 | -165.5 | -174.1 | 4.6 | 112.1 | | |
| 6 | L | 49.8 | Very low | 50.4 | Low | 149 Ų | 149 | 150.3 Ų | 150.3 | 78% | 0.78 | 81% | 0.806 | S | S | * | * | | | trans | -68 | 132.3 | 164.8 | -154.3 | 88.7 | 0 | 0 | 0 | 108.7 | | |
| 7 | C | 51.8 | Low | 50.6 | Low | 130 Ų | 130 | 155.5 Ų | 155.5 | 88% | 0.878 | 81% | 0.812 | S | S | * | * | | | trans | -143.3 | 102.9 | 158.2 | -88 | 0 | 0 | 0 | 0 | 109.6 | | |
| 8 | V | 52.2 | Low | 50.6 | Low | 125 Ų | 125 | 154.4 Ų | 154.4 | 76% | 0.758 | 81% | 0.813 | S | S | * | * | | | trans | -69.2 | 132.7 | 164.2 | 165.4 | 0 | 0 | 0 | 0 | 108.5 | | |
| 9 | S | 52.1 | Low | 50.8 | Low | 106 Ų | 106 | 156.8 Ų | 156.8 | 74% | 0.741 | 82% | 0.819 | S | S | * | * | | | trans | -148.3 | 89.8 | 155.4 | -168.8 | 0 | 0 | 0 | 0 | 110.4 | S11 | S9-S11 PolarHBondContact O-N 3.03Š|
| 10 | A | 54.3 | Low | 51 | Low | 88 Ų | 88 | 154 Ų | 154 | 73% | 0.727 | 82% | 0.82 | S | S | * | * | | | trans | -76.7 | 94.3 | 162 | 0 | 0 | 0 | 0 | 0 | 108.2 | | |
| 11 | S | 54.4 | Low | 51.2 | Low | 113 Ų | 113 | 153.5 Ų | 153.5 | 79% | 0.79 | 82% | 0.823 | S | S | * | * | | | trans | -86.5 | 112.3 | 169.2 | -80.2 | 0 | 0 | 0 | 0 | 110.1 | S9 | S9-S11 PolarHBondContact O-N 3.03Š|
| 12 | R | 53.3 | Low | 51.6 | Low | 215 Ų | 215 | 146 Ų | 146 | 81% | 0.811 | 80% | 0.803 | S | S | * | * | | | trans | -82.1 | 155 | 175.8 | -58 | 177 | 173.4 | -144.6 | 0.5 | 110.8 | | |
| 13 | R | 50.7 | Low | 52.5 | Low | 217 Ų | 217 | 147 Ų | 147 | 82% | 0.819 | 81% | 0.81 | S | S | * | * | | | trans | 81.6 | 119.6 | 152.4 | -54.7 | -175.2 | -164 | -173.9 | 5 | 118.5 | | |
| 14 | V | 48.7 | Very low | 53.2 | Low | 141 Ų | 141 | 144.7 Ų | 144.7 | 86% | 0.855 | 81% | 0.811 | S | S | * | * | | | | -155.7 | 100.5 | 125 | 173.8 | 0 | 0 | 0 | 0 | 105.8 | | |
| 15 | V | 51.3 | Low | 53.2 | Low | 121 Ų | 121 | 147.4 Ų | 147.4 | 73% | 0.733 | 82% | 0.817 | S | S | * | * | | | | 43.1 | 107.7 | 94.7 | -175.5 | 0 | 0 | 0 | 0 | 115.9 | | |
| 16 | S | 50.7 | Low | 53.1 | Low | 112 Ų | 112 | 140.9 Ų | 140.9 | 78% | 0.783 | 81% | 0.809 | S | S | * | * | | | trans | -179.5 | 102.7 | 139.1 | 37.9 | 0 | 0 | 0 | 0 | 106.6 | | |
| 17 | R | 53.8 | Low | 53.1 | Low | 240 Ų | 240 | 136.7 Ų | 136.7 | 91% | 0.906 | 80% | 0.802 | S | S | * | * | | | | 55.6 | 81.5 | 70.7 | -158.1 | -175.7 | -167.5 | -164.8 | 3.7 | 113.1 | | |
| 18 | T | 50.6 | Low | 53.2 | Low | 136 Ų | 136 | 136.3 Ų | 136.3 | 83% | 0.834 | 80% | 0.8 | S | S | * | * | | | trans | -162.4 | 97 | 137 | 47.5 | 0 | 0 | 0 | 0 | 108.4 | | |
| 19 | Q | 53.6 | Low | 53.8 | Low | 199 Ų | 199 | 135.2 Ų | 135.2 | 93% | 0.93 | 80% | 0.798 | S | S | * | * | | | trans | -115.9 | 124.1 | 153.6 | -76.6 | -166.8 | 44 | 0 | 0 | 107.3 | | |
| 20 | A | 55 | Low | 54.1 | Low | 101 Ų | 101 | 141.9 Ų | 141.9 | 84% | 0.835 | 81% | 0.807 | S | S | * | * | | | trans | -61.6 | 136.7 | -166.6 | 0 | 0 | 0 | 0 | 0 | 111.4 | G22 | A20-G22 PolarHBondContact O-N 3.29Š|
| 21 | V | 56.5 | Low | 54.1 | Low | 144 Ų | 144 | 142.8 Ų | 142.8 | 87% | 0.873 | 81% | 0.808 | S | S | * | * | | | trans | -68.8 | 93.2 | 165.9 | -76.9 | 0 | 0 | 0 | 0 | 109.1 | S23 | V21-S23 PolarHBondContact O-N 3.31Š|
| 22 | G | 48.1 | Very low | 54.3 | Low | 71 Ų | 71 | 142.6 Ų | 142.6 | 73% | 0.732 | 81% | 0.813 | S | S | * | * | | | trans | -92 | 71.1 | 166.2 | 0 | 0 | 0 | 0 | 0 | 110.5 | A20 V24 | A20-G22 PolarHBondContact O-N 3.29Å; G22-V24 PolarHBondContact O-N 3.4Å |
| 23 | S | 61.2 | Low | 54.5 | Low | 111 Ų | 111 | 137.6 Ų | 137.6 | 78% | 0.776 | 81% | 0.811 | S | S | * | * | | | trans | -69.3 | 106.4 | 167.7 | 177.2 | 0 | 0 | 0 | 0 | 108.9 | V21 | V21-S23 PolarHBondContact O-N 3.31Š|
| 24 | V | 58.5 | Low | 54.4 | Low | 131 Ų | 131 | 130.6 Ų | 130.6 | 79% | 0.794 | 81% | 0.807 | S | S | * | * | | | trans | -135.2 | 75.7 | 162.4 | -162.1 | 0 | 0 | 0 | 0 | 107.9 | G22 S26 | G22-V24 PolarHBondContact O-N 3.4Å; V24-S26 PolarHBondContact O-N 3.03Å |
| 25 | F | 53.1 | Low | 54.5 | Low | 200 Ų | 200 | 129 Ų | 129 | 88% | 0.877 | 81% | 0.808 | S | S | * | * | | | trans | -70.3 | 87.7 | 163.8 | -152.3 | -91.7 | 0 | 0 | 0 | 106.9 | G27 | F25-G27 VanDerWaalsContact C-N 3.34Å; F25-G27 PolarHBondContact O-N 2.88Å |
| 26 | S | 56.2 | Low | 54.4 | Low | 109 Ų | 109 | 131 Ų | 131 | 76% | 0.762 | 81% | 0.814 | S | S | * | * | | | trans | -68.2 | 97.2 | 171.1 | -173.2 | 0 | 0 | 0 | 0 | 107.9 | V24 S28 | V24-S26 PolarHBondContact O-N 3.03Å; S26-S28 PolarHBondContact O-N 3.11Å |
| 27 | G | 48.3 | Very low | 54.4 | Low | 60 Ų | 60 | 134.3 Ų | 134.3 | 62% | 0.619 | 81% | 0.814 | S | S | * | * | | | trans | -63.8 | 111.4 | 176.2 | 0 | 0 | 0 | 0 | 0 | 110.1 | F25 S29 | F25-G27 VanDerWaalsContact C-N 3.34Å; F25-G27 PolarHBondContact O-N 2.88Å; G27-S29 PolarHBondContact O-N 2.91Å |
| 28 | S | 55.3 | Low | 54.3 | Low | 122 Ų | 122 | 130.3 Ų | 130.3 | 85% | 0.853 | 81% | 0.811 | S | S | * | * | | | trans | -67.4 | 115.3 | 170.9 | -157.4 | 0 | 0 | 0 | 0 | 108.9 | S26 R30 | S26-S28 PolarHBondContact O-N 3.11Å; S28-R30 PolarHBondContact O-N 3.42Å |
| 29 | S | 63.4 | Low | 54.9 | Low | 102 Ų | 102 | 131.7 Ų | 131.7 | 71% | 0.713 | 81% | 0.808 | S | S | * | * | | | trans | -59.1 | 118.3 | 178.1 | 48.3 | 0 | 0 | 0 | 0 | 111 | G27 S31 | G27-S29 PolarHBondContact O-N 2.91Å; S29-S31 PolarHBondContact O-N 3.23Å |
| 30 | R | 58.8 | Low | 55.3 | Low | 247 Ų | 247 | 130 Ų | 130 | 93% | 0.932 | 80% | 0.8 | S | S | * | * | | | trans | -60.9 | 95.8 | 167 | 40.7 | 178 | 166.8 | -120.9 | -3.9 | 110.5 | S28 A32 | S28-R30 PolarHBondContact O-N 3.42Å; R30-A32 PolarHBondContact O-N 3.27Å |
| 31 | S | 55.6 | Low | 55.5 | Low | 107 Ų | 107 | 131 Ų | 131 | 75% | 0.748 | 80% | 0.798 | S | S | * | * | | | trans | -69.8 | 113.7 | 164.2 | -75.5 | 0 | 0 | 0 | 0 | 109.2 | S29 S33 | S29-S31 PolarHBondContact O-N 3.23Å; S31-S33 PolarHBondContact O-N 3.19Å |
| 32 | A | 57.5 | Low | 55.8 | Low | 108 Ų | 108 | 131.1 Ų | 131.1 | 89% | 0.893 | 79% | 0.793 | S | S | * | * | | | trans | -72.5 | 112.3 | 166 | 0 | 0 | 0 | 0 | 0 | 108.7 | R30 | R30-A32 PolarHBondContact O-N 3.27Š|
| 33 | S | 57.4 | Low | 56.7 | Low | 110 Ų | 110 | 137.5 Ų | 137.5 | 77% | 0.769 | 80% | 0.8 | S | S | * | * | | | trans | -125.9 | 114.2 | 171.1 | 48.9 | 0 | 0 | 0 | 0 | 110.4 | S31 | S31-S33 PolarHBondContact O-N 3.19Š|
| 34 | G | 48 | Very low | 57 | Low | 71 Ų | 71 | 141.5 Ų | 141.5 | 73% | 0.732 | 80% | 0.804 | S | S | * | * | | | trans | 40.7 | 115.1 | 145.6 | 0 | 0 | 0 | 0 | 0 | 119.6 | L36 | G34-L36 PolarHBondContact O-N 3.44Š|
| 35 | A | 51.6 | Low | 57.7 | Low | 106 Ų | 106 | 139.1 Ų | 139.1 | 88% | 0.876 | 80% | 0.798 | S | S | * | * | | | trans | -59.7 | 102 | 156.5 | 0 | 0 | 0 | 0 | 0 | 110.6 | | |
| 36 | L | 48.5 | Very low | 58.4 | Low | 165 Ų | 165 | 140 Ų | 140 | 86% | 0.864 | 80% | 0.801 | S | S | * | * | | | trans | -101.9 | 105.5 | 157.2 | -74.6 | 173.2 | 0 | 0 | 0 | 107.6 | G34 | G34-L36 PolarHBondContact O-N 3.44Š|
| 37 | K | 51.1 | Low | 59.3 | Low | 180 Ų | 180 | 139.9 Ų | 139.9 | 78% | 0.783 | 80% | 0.796 | S | S | * | * | | | trans | -68.8 | 154.6 | 157.1 | -68.2 | 178 | 176.8 | 178.9 | 0 | 107.3 | | |
| 38 | D | 52.6 | Low | 60.8 | Low | 156 Ų | 156 | 142.8 Ų | 142.8 | 83% | 0.834 | 80% | 0.804 | S | S | * | * | | | trans | 89.6 | 57.1 | 179.9 | -41.6 | -27.4 | 0 | 0 | 0 | 114.3 | E40 | D38-E40 PolarHBondContact O-N 3.13Š|
| 39 | Q | 61.8 | Low | 61.8 | Low | 166 Ų | 166 | 144.3 Ų | 144.3 | 78% | 0.776 | 80% | 0.798 | S | S | * | * | | | trans | -76.4 | 98.7 | 153 | -72.9 | -76 | 19.4 | 0 | 0 | 108.1 | | |
| 40 | E | 62 | Low | 62.5 | Low | 164 Ų | 164 | 141 Ų | 141 | 77% | 0.766 | 78% | 0.78 | S | S | * | * | | | trans | -54.7 | 135.2 | 156.3 | -76 | -145.5 | 141.6 | 0 | 0 | 108.6 | D38 L42 | D38-E40 PolarHBondContact O-N 3.13Å; E40-L42 PolarHBondContact O-N 2.97Å |
| 41 | P | 61 | Low | 63.3 | Low | 120 Ų | 120 | 140.4 Ų | 140.4 | 78% | 0.779 | 78% | 0.778 | S | S | * | * | | | trans | -65.7 | 105.8 | 177 | 26.6 | -31.8 | 0 | 0 | 0 | 108.6 | K43 | P41-K43 PolarHBondContact O-N 2.78Å; P41-K43 VanDerWaalsContact O-N 3.11Å |
| 42 | L | 61.8 | Low | 63.8 | Low | 148 Ų | 148 | 143.7 Ų | 143.7 | 78% | 0.775 | 78% | 0.779 | S | S | * | * | | | trans | -46.4 | 121.3 | 172.6 | -69.9 | 167.3 | 0 | 0 | 0 | 108.8 | E40 K44 | E40-L42 PolarHBondContact O-N 2.97Å; L42-K44 PolarHBondContact O-N 2.96Å |
| 43 | K | 66.7 | Low | 64.4 | Low | 204 Ų | 204 | 143.1 Ų | 143.1 | 89% | 0.887 | 76% | 0.761 | S | S | * | * | | | trans | -59.3 | 106.8 | -178 | -58.9 | -174 | -176.4 | 179 | 0 | 107.7 | P41 A45 | P41-K43 PolarHBondContact O-N 2.78Å; P41-K43 VanDerWaalsContact O-N 3.11Å; K43-A45 PolarHBondContact O-N 2.77Å |
| 44 | K | 68.6 | Low | 65.3 | Low | 196 Ų | 196 | 140.7 Ų | 140.7 | 85% | 0.852 | 75% | 0.747 | S | S | * | * | | | trans | -53 | 135.6 | 179.5 | -68.1 | 157.4 | -176.9 | 173.2 | 0 | 108.6 | L42 | L42-K44 PolarHBondContact O-N 2.96Š|
| 45 | A | 71.9 | Confident | 66.1 | Low | 81 Ų | 81 | 143 Ų | 143 | 67% | 0.669 | 75% | 0.749 | S | S | * | * | | | trans | -54.7 | 149.1 | 174 | 0 | 0 | 0 | 0 | 0 | 109.9 | K43 T47 | K43-A45 PolarHBondContact O-N 2.77Å; A45-T47 PolarHBondContact O-N 3.05Å; A45-T47 PolarHBondContact O-OG1 3.25Å |
| 46 | K | 68.9 | Low | 66.6 | Low | 217 Ų | 217 | 146 Ų | 146 | 94% | 0.943 | 75% | 0.745 | S | S | * | * | | | trans | -72.4 | 67.1 | 177.7 | -67.8 | 169.4 | 178 | 174.8 | 0 | 110.4 | | |
| 47 | T | 73.7 | Confident | 66.9 | Low | 107 Ų | 107 | 147.9 Ų | 147.9 | 66% | 0.656 | 75% | 0.746 | S | S | * | * | | | trans | -77.3 | 143 | 160.5 | 37.9 | 0 | 0 | 0 | 0 | 108.5 | A45 Q49 | A45-T47 PolarHBondContact O-N 3.05Å; A45-T47 PolarHBondContact O-OG1 3.25Å; T47-Q49 PolarHBondContact O-N 3.42Å; T47-Q49 VanDerWaalsContact O-N 3.13Å |
| 48 | P | 80.3 | Confident | 67.1 | Low | 122 Ų | 122 | 142.8 Ų | 142.8 | 79% | 0.792 | 73% | 0.733 | S | S | * | * | | | trans | -57.4 | 123.4 | 172.3 | 25.3 | -32.8 | 0 | 0 | 0 | 108 | G50 | P48-G50 PolarHBondContact O-N 2.74Š|
| 49 | Q | 76.4 | Confident | 67.3 | Low | 153 Ų | 153 | 137.7 Ų | 137.7 | 72% | 0.715 | 72% | 0.718 | S | S | * | * | | | trans | -56.1 | 115.8 | 176.8 | -164.4 | 91.8 | 22.7 | 0 | 0 | 107.5 | T47 D53 | T47-Q49 PolarHBondContact O-N 3.42Å; T47-Q49 VanDerWaalsContact O-N 3.13Å; Q49-D53 HydrophobicContact CG-CB 4.08Å |
| 50 | G | 77.9 | Confident | 67.2 | Low | 32 Ų | 32 | 133.3 Ų | 133.3 | 33% | 0.33 | 70% | 0.7 | S | S | . | * | | | trans | -63.7 | 147.8 | 174.8 | 0 | 0 | 0 | 0 | 0 | 109.5 | P48 F52 D53 | P48-G50 PolarHBondContact O-N 2.74Å; G50-F52 PolarHBondContact O-N 2.93Å; G50-D53 WeakPolarHBondContact CA-OD2 3.34Å; G50-D53 PolarHBondContact N-OD2 3.38Å; G50-D53 PolarHBondContact O-N 2.81Å |
| 51 | R | 75.1 | Confident | 67 | Low | 236 Ų | 236 | 132.6 Ų | 132.6 | 89% | 0.891 | 71% | 0.706 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -52.3 | -22.5 | 178.3 | -178.3 | 168 | 178.7 | 168.2 | -0.7 | 113.5 | | |
| 52 | F | 67.3 | Low | 67.1 | Low | 175 Ų | 175 | 130.7 Ų | 130.7 | 77% | 0.768 | 69% | 0.689 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -102 | -2.9 | -177.8 | -64.2 | -79.9 | 0 | 0 | 0 | 114.6 | G50 A54 | G50-F52 PolarHBondContact O-N 2.93Å; F52-A54 PolarHBondContact O-N 2.95Å |
| 53 | D | 69.9 | Low | 67.5 | Low | 97 Ų | 97 | 132.2 Ų | 132.2 | 52% | 0.519 | 69% | 0.692 | S | S | . | * | | | trans | -82.2 | -1.7 | -179.3 | -64.3 | -35.3 | 0 | 0 | 0 | 112.8 | Q49 G50 | Q49-D53 HydrophobicContact CG-CB 4.08Å; G50-D53 WeakPolarHBondContact CA-OD2 3.34Å; G50-D53 PolarHBondContact N-OD2 3.38Å; G50-D53 PolarHBondContact O-N 2.81Å |
| 54 | A | 76.4 | Confident | 67.5 | Low | 59 Ų | 59 | 129.8 Ų | 129.8 | 49% | 0.488 | 68% | 0.682 | S | S | . | * | S | Bend | trans | -69.7 | 132.3 | 169.1 | 0 | 0 | 0 | 0 | 0 | 108.1 | F52 E56 | F52-A54 PolarHBondContact O-N 2.95Å; A54-E56 VanDerWaalsContact C-N 3.33Å; A54-E56 PolarHBondContact O-N 2.91Å |
| 55 | P | 64.7 | Low | 67.6 | Low | 119 Ų | 119 | 123.9 Ų | 123.9 | 77% | 0.773 | 66% | 0.656 | S | S | * | * | | | trans | -62.2 | 102.4 | 169.9 | 26.7 | -32.1 | 0 | 0 | 0 | 107 | K57 | P55-K57 PolarHBondContact O-N 3.23Š|
| 56 | E | 61.8 | Low | 67.7 | Low | 170 Ų | 170 | 125 Ų | 125 | 79% | 0.794 | 66% | 0.656 | S | S | * | * | | | trans | -57.4 | 111.9 | 166.6 | -68.4 | -146.7 | 157.2 | 0 | 0 | 105.9 | A54 S58 | A54-E56 VanDerWaalsContact C-N 3.33Å; A54-E56 PolarHBondContact O-N 2.91Å; E56-S58 PolarHBondContact O-N 3.07Å |
| 57 | K | 54.3 | Low | 68 | Low | 203 Ų | 203 | 121.2 Ų | 121.2 | 88% | 0.883 | 65% | 0.647 | S | S | * | * | | | trans | -63.1 | 90 | 171.2 | -74.7 | 179.9 | 177.4 | 175.7 | 0 | 105.8 | P55 G59 | P55-K57 PolarHBondContact O-N 3.23Å; K57-G59 PolarHBondContact O-N 2.88Å |
| 58 | S | 56.7 | Low | 67.9 | Low | 73 Ų | 73 | 120.6 Ų | 120.6 | 51% | 0.51 | 64% | 0.639 | S | S | . | * | | | trans | -71.4 | 58.3 | 166.3 | 68.3 | 0 | 0 | 0 | 0 | 108.1 | E56 K93 | E56-S58 PolarHBondContact O-N 3.07Å; S58-K93 VanDerWaalsContact CB-CE 3.46Å; S58-K93 WeakPolarHBondContact OG-CE 3.38Å; S58-K93 PolarHBondContact OG-NZ 3Å |
| 59 | G | 57 | Low | 67.5 | Low | 49 Ų | 49 | 117 Ų | 117 | 51% | 0.505 | 62% | 0.615 | S | S | . | * | | | trans | -77.9 | 118.1 | 159.1 | 0 | 0 | 0 | 0 | 0 | 104.5 | K57 V61 | K57-G59 PolarHBondContact O-N 2.88Å; G59-V61 VanDerWaalsContact C-N 3.3Å; G59-V61 PolarHBondContact O-N 2.77Å |
| 60 | D | 58.1 | Low | 67.3 | Low | 75 Ų | 75 | 110.8 Ų | 110.8 | 40% | 0.401 | 59% | 0.587 | S | S | . | * | | | trans | -44.3 | 111.3 | 150.4 | -56.8 | -71.9 | 0 | 0 | 0 | 105.1 | L62 R80 R92 | D60-L62 PolarHBondContact O-N 3.43Å; D60-R80 IonicContact OD2-CZ 3.61Å; D60-R80 IonicContact OD2-NH1 2.71Å; D60-R80 PolarHBondContact OD2-NH1 3.09Å; D60-R92 IonicContact OD1-CZ 3.46Å; D60-R92 IonicContact OD1-NE 3.53Å; D60-R92 IonicContact OD1-NH2 2.78Å; D60-R92 PolarHBondContact OD1-NH2 2.79Å; D60-R92 IonicContact OD2-NH2 3.92Å |
| 61 | V | 59.3 | Low | 67.2 | Low | 148 Ų | 148 | 113.8 Ų | 113.8 | 90% | 0.897 | 60% | 0.6 | S | S | * | * | S | Bend | trans | -60.5 | -6.1 | -174.4 | 173.1 | 0 | 0 | 0 | 0 | 111.2 | G59 | G59-V61 VanDerWaalsContact C-N 3.3Å; G59-V61 PolarHBondContact O-N 2.77Å |
| 62 | L | 63.3 | Low | 67.2 | Low | 81 Ų | 81 | 111.1 Ų | 111.1 | 42% | 0.424 | 60% | 0.595 | S | S | . | * | S | Bend | trans | -115 | 130.1 | -174.3 | -67.1 | 155.1 | 0 | 0 | 0 | 110.5 | D60 R80 | D60-L62 PolarHBondContact O-N 3.43Å; L62-R80 HydrophobicContact CB-CB 4.18Å; L62-R80 HydrophobicContact CD1-CB 4.47Å; L62-R80 WeakPolarHBondContact CD1-O 3.23Å |
| 63 | E | 68.4 | Low | 67.3 | Low | 180 Ų | 180 | 105.7 Ų | 105.7 | 84% | 0.841 | 58% | 0.576 | S | S | * | * | P | Polyproline II helix | trans | -57.5 | 146.1 | 174.8 | -61.8 | -173.4 | 159.6 | 0 | 0 | 111.1 | F65 | E63-F65 PolarHBondContact O-N 3.49Š|
| 64 | K | 67.4 | Low | 67.6 | Low | 152 Ų | 152 | 109.3 Ų | 109.3 | 66% | 0.661 | 59% | 0.588 | S | S | * | * | P | Polyproline II helix | trans | -69.3 | 129.8 | 176.4 | -76.7 | 164.2 | -75.3 | -168 | 0 | 109.1 | | |
| 65 | F | 70 | Confident | 67.5 | Low | 72 Ų | 72 | 112.1 Ų | 112.1 | 32% | 0.316 | 59% | 0.59 | S | S | . | * | P | Polyproline II helix | trans | -67.8 | 150.7 | 166.8 | -60.3 | -64.8 | 0 | 0 | 0 | 110.2 | E63 D67 D68 V69 P71 | E63-F65 PolarHBondContact O-N 3.49Å; F65-D67 PolarHBondContact O-N 2.71Å; F65-D68 PolarHBondContact O-N 2.78Å; F65-V69 VanDerWaalsContact CB-O 3.27Å; F65-V69 WeakPolarHBondContact CB-O 3.14Å; F65-P71 HydrophobicContact CD1-CG 4.11Å; F65-P71 HydrophobicContact CE1-CG 4.17Å |
| 66 | P | 75.7 | Confident | 68.1 | Low | 104 Ų | 104 | 114.6 Ų | 114.6 | 68% | 0.675 | 59% | 0.589 | S | S | * | * | G | 310 helix | trans | -57.4 | 136.3 | 168.6 | 25.4 | -32.8 | 0 | 0 | 0 | 109.8 | D68 V69 | P66-D68 PolarHBondContact O-N 3.32Å; P66-D68 VanDerWaalsContact O-N 3.14Å; P66-V69 PolarHBondContact O-N 3.07Å |
| 67 | D | 73.5 | Confident | 68.6 | Low | 139 Ų | 139 | 109.6 Ų | 109.6 | 74% | 0.743 | 58% | 0.584 | S | S | * | * | G | 310 helix | trans | 60.7 | 14.8 | -179.8 | -55 | -42.7 | 0 | 0 | 0 | 116.9 | F65 V69 | F65-D67 PolarHBondContact O-N 2.71Å; D67-V69 HydrophobicContact CB-CG2 4.09Å; D67-V69 WeakPolarHBondContact O-CG2 3.27Å; D67-V69 PolarHBondContact O-N 3.37Å |
| 68 | D | 71.9 | Confident | 69.7 | Low | 94 Ų | 94 | 102 Ų | 102 | 50% | 0.503 | 56% | 0.562 | S | S | . | * | G | 310 helix | trans | 54.3 | 27.9 | -172 | -66.8 | -54.7 | 0 | 0 | 0 | 112.7 | F65 P66 | F65-D68 PolarHBondContact O-N 2.78Å; P66-D68 PolarHBondContact O-N 3.32Å; P66-D68 VanDerWaalsContact O-N 3.14Å |
| 69 | V | 72.5 | Confident | 70.6 | Confident | 47 Ų | 47 | 100.1 Ų | 100.1 | 29% | 0.285 | 55% | 0.549 | S | S | . | . | B | Isolated β-bridge | trans | -105.2 | 124.9 | 178 | 179.7 | 0 | 0 | 0 | 0 | 109.2 | F65 P66 D67 P71 K74 | F65-V69 VanDerWaalsContact CB-O 3.27Å; F65-V69 WeakPolarHBondContact CB-O 3.14Å; P66-V69 PolarHBondContact O-N 3.07Å; D67-V69 HydrophobicContact CB-CG2 4.09Å; D67-V69 WeakPolarHBondContact O-CG2 3.27Å; D67-V69 PolarHBondContact O-N 3.37Å; V69-P71 WeakPolarHBondContact O-CD 3.48Å; V69-K74 HydrophobicContact CG1-CB 4.43Å |
| 70 | N | 71.9 | Confident | 71.4 | Confident | 22 Ų | 22 | 101 Ų | 101 | 12% | 0.118 | 54% | 0.537 | C | S | . | . | | | trans | -68.8 | 121.4 | 173.6 | -176.7 | -16.7 | 0 | 0 | 0 | 109.5 | K72 T73 K74 E75 | N70-K72 PolarHBondContact O-N 2.84Å; N70-K72 VanDerWaalsContact O-N 3.08Å; N70-K72 WeakPolarHBondContact OD1-CB 3.37Å; N70-K72 PolarHBondContact OD1-N 3.14Å; N70-T73 WeakPolarHBondContact CB-OG1 3.4Å; N70-T73 PolarHBondContact ND2-OG1 3.35Å; N70-T73 PolarHBondContact O-N 3.19Å; N70-K74 VanDerWaalsContact O-CA 3.23Å; N70-K74 WeakPolarHBondContact O-CA 3.08Å; N70-K74 PolarHBondContact O-N 3.29Å; N70-E75 PolarHBondContact N-O 2.85Å |
| 71 | P | 75.3 | Confident | 71.9 | Confident | 95 Ų | 95 | 98.1 Ų | 98.1 | 62% | 0.617 | 53% | 0.525 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -62.9 | -18.5 | -179.5 | 24.9 | -34.4 | 0 | 0 | 0 | 113.6 | F65 V69 | F65-P71 HydrophobicContact CD1-CG 4.11Å; F65-P71 HydrophobicContact CE1-CG 4.17Å; V69-P71 WeakPolarHBondContact O-CD 3.48Å |
| 72 | K | 75.3 | Confident | 72.2 | Confident | 180 Ų | 180 | 96.1 Ų | 96.1 | 78% | 0.783 | 52% | 0.515 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -86.5 | -49.3 | 177.8 | -64 | -177.7 | 179.1 | 179.6 | 0 | 112.9 | N70 | N70-K72 PolarHBondContact O-N 2.84Å; N70-K72 VanDerWaalsContact O-N 3.08Å; N70-K72 WeakPolarHBondContact OD1-CB 3.37Å; N70-K72 PolarHBondContact OD1-N 3.14Å |
| 73 | T | 70.3 | Confident | 72.4 | Confident | 60 Ų | 60 | 96.4 Ų | 96.4 | 37% | 0.368 | 51% | 0.514 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -98.3 | -14.9 | -174.3 | 61.8 | 0 | 0 | 0 | 0 | 113.5 | N70 E75 | N70-T73 WeakPolarHBondContact CB-OG1 3.4Å; N70-T73 PolarHBondContact ND2-OG1 3.35Å; N70-T73 PolarHBondContact O-N 3.19Å; T73-E75 PolarHBondContact O-N 3.4Å; T73-E75 VanDerWaalsContact O-N 3.09Å |
| 74 | K | 75.3 | Confident | 72.3 | Confident | 174 Ų | 174 | 93.4 Ų | 93.4 | 76% | 0.757 | 51% | 0.51 | S | S | * | . | | | trans | 57.7 | 11.3 | -172.1 | -56.9 | 175.1 | -178.9 | 175.7 | 0 | 114.1 | V69 N70 | V69-K74 HydrophobicContact CG1-CB 4.43Å; N70-K74 VanDerWaalsContact O-CA 3.23Å; N70-K74 WeakPolarHBondContact O-CA 3.08Å; N70-K74 PolarHBondContact O-N 3.29Å |
| 75 | E | 75.6 | Confident | 72.4 | Confident | 117 Ų | 117 | 88.1 Ų | 88.1 | 55% | 0.547 | 49% | 0.49 | S | S | . | . | | | trans | -76.5 | 142.5 | 176.7 | -67.3 | 176.5 | 154 | 0 | 0 | 110 | N70 T73 | N70-E75 PolarHBondContact N-O 2.85Å; T73-E75 PolarHBondContact O-N 3.4Å; T73-E75 VanDerWaalsContact O-N 3.09Å |
| 76 | K | 76.3 | Confident | 72.4 | Confident | 171 Ų | 171 | 94 Ų | 94 | 74% | 0.743 | 51% | 0.51 | S | S | * | . | B | Isolated β-bridge | trans | -107.4 | 128.8 | 179.3 | -174.4 | 177.5 | -178.8 | 177.1 | 0 | 109.1 | | |
| 77 | G | 73.3 | Confident | 71.5 | Confident | 66 Ų | 66 | 99.9 Ų | 99.9 | 68% | 0.68 | 52% | 0.521 | S | S | * | . | S | Bend | trans | 91.5 | 5 | 172.1 | 0 | 0 | 0 | 0 | 0 | 116.6 | | |
| 78 | G | 77.1 | Confident | 71.4 | Confident | 42 Ų | 42 | 94.8 Ų | 94.8 | 43% | 0.433 | 50% | 0.502 | S | S | . | . | P | Polyproline II helix | trans | -72.5 | 163.2 | 172.8 | 0 | 0 | 0 | 0 | 0 | 113.6 | | |
| 79 | P | 75.8 | Confident | 71.7 | Confident | 35 Ų | 35 | 94.7 Ų | 94.7 | 23% | 0.227 | 50% | 0.501 | C | S | . | . | P | Polyproline II helix | trans | -58 | 142.1 | 173.2 | 22.8 | -29.4 | 0 | 0 | 0 | 110.8 | G81 T85 | P79-G81 PolarHBondContact O-N 2.89Å; P79-T85 HydrophobicContact CB-CG2 4.42Å; P79-T85 HydrophobicContact CG-CG2 3.51Å; P79-T85 WeakPolarHBondContact CG-OG1 3.43Å |
| 80 | R | 72.4 | Confident | 71.9 | Confident | 67 Ų | 67 | 97.4 Ų | 97.4 | 25% | 0.253 | 51% | 0.506 | S | S | . | . | S | Bend | trans | -72.5 | 125 | -178.7 | -62.2 | -177.9 | -172.1 | 145.8 | 12.8 | 108.7 | D60 L62 | D60-R80 IonicContact OD2-CZ 3.61Å; D60-R80 IonicContact OD2-NH1 2.71Å; D60-R80 PolarHBondContact OD2-NH1 3.09Å; L62-R80 HydrophobicContact CB-CB 4.18Å; L62-R80 HydrophobicContact CD1-CB 4.47Å; L62-R80 WeakPolarHBondContact CD1-O 3.23Å |
| 81 | G | 69.7 | Low | 72.3 | Confident | 14 Ų | 14 | 102.5 Ų | 102.5 | 14% | 0.144 | 53% | 0.529 | C | S | . | . | S | Bend | trans | 151.2 | 174.4 | 170.2 | 0 | 0 | 0 | 0 | 0 | 114.4 | P79 E83 | P79-G81 PolarHBondContact O-N 2.89Å; G81-E83 PolarHBondContact O-N 3.49Å |
| 82 | P | 65.4 | Low | 72.3 | Confident | 107 Ų | 107 | 103.4 Ų | 103.4 | 70% | 0.695 | 52% | 0.52 | S | S | * | . | S | Bend | trans | -64 | 116.4 | 166.2 | 27.6 | -31 | 0 | 0 | 0 | 108.9 | | |
| 83 | E | 66.6 | Low | 72.5 | Confident | 86 Ų | 86 | 102.3 Ų | 102.3 | 40% | 0.402 | 52% | 0.516 | S | S | . | . | S | Bend | trans | -54.1 | 141.9 | 164.3 | -70.1 | -66.7 | 164.6 | 0 | 0 | 109.7 | G81 T85 | G81-E83 PolarHBondContact O-N 3.49Å; E83-T85 PolarHBondContact OE1-OG1 3.21Å; E83-T85 PolarHBondContact OE2-N 3.32Å; E83-T85 PolarHBondContact OE2-OG1 3.09Å |
| 84 | P | 67.5 | Low | 73 | Confident | 117 Ų | 117 | 102.9 Ų | 102.9 | 76% | 0.76 | 53% | 0.533 | S | S | * | . | P | Polyproline II helix | cis | -92.7 | 126.6 | 20.1 | 32.7 | -32.7 | 0 | 0 | 0 | 114.8 | R86 | P84-R86 PolarHBondContact O-N 2.78Å; P84-R86 VanDerWaalsContact O-N 3.11Å |
| 85 | T | 69.8 | Low | 73.3 | Confident | 41 Ų | 41 | 103 Ų | 103 | 25% | 0.252 | 53% | 0.529 | S | S | . | . | | | trans | -56.3 | 111.5 | 170.8 | -54.7 | 0 | 0 | 0 | 0 | 110.5 | P79 E83 D89 | P79-T85 HydrophobicContact CB-CG2 4.42Å; P79-T85 HydrophobicContact CG-CG2 3.51Å; P79-T85 WeakPolarHBondContact CG-OG1 3.43Å; E83-T85 PolarHBondContact OE1-OG1 3.21Å; E83-T85 PolarHBondContact OE2-N 3.32Å; E83-T85 PolarHBondContact OE2-OG1 3.09Å; T85-D89 HydrophobicContact CG2-CB 3.54Å |
| 86 | R | 69.9 | Low | 73.5 | Confident | 195 Ų | 195 | 102.8 Ų | 102.8 | 74% | 0.736 | 54% | 0.539 | S | S | * | . | | | trans | -82.4 | 156.9 | -179.9 | -176 | 176.3 | 154.2 | 78.4 | 5.5 | 109.9 | P84 G88 D89 | P84-R86 PolarHBondContact O-N 2.78Å; P84-R86 VanDerWaalsContact O-N 3.11Å; R86-G88 PolarHBondContact O-N 3.42Å; R86-D89 PolarHBondContact N-OD2 2.95Å; R86-D89 PolarHBondContact O-N 3.37Å |
| 87 | Y | 56.3 | Low | 73.4 | Confident | 228 Ų | 228 | 97.6 Ų | 97.6 | 89% | 0.894 | 52% | 0.522 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -49.8 | 112.5 | 166.3 | -119.1 | -88.5 | 0 | 0 | 0 | 109.4 | | |
| 88 | G | 71.8 | Confident | 73.5 | Confident | 33 Ų | 33 | 100.5 Ų | 100.5 | 34% | 0.34 | 52% | 0.521 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 122.3 | -22.8 | -177 | 0 | 0 | 0 | 0 | 0 | 115.1 | R86 W90 E91 | R86-G88 PolarHBondContact O-N 3.42Å; G88-W90 PolarHBondContact O-N 3.08Å; G88-E91 WeakPolarHBondContact O-CB 3.39Å; G88-E91 PolarHBondContact O-N 3.26Å; G88-E91 VanDerWaalsContact O-N 3.09Å |
| 89 | D | 77.2 | Confident | 72.7 | Confident | 91 Ų | 91 | 109.6 Ų | 109.6 | 49% | 0.487 | 55% | 0.549 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -73.6 | -17.1 | 179.6 | -65.2 | -27.3 | 0 | 0 | 0 | 112.7 | T85 R86 E91 | T85-D89 HydrophobicContact CG2-CB 3.54Å; R86-D89 PolarHBondContact N-OD2 2.95Å; R86-D89 PolarHBondContact O-N 3.37Å; D89-E91 PolarHBondContact O-N 2.95Å |
| 90 | W | 76.1 | Confident | 72.5 | Confident | 105 Ų | 105 | 113.3 Ų | 113.3 | 40% | 0.398 | 57% | 0.565 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -79.3 | -4 | 171.6 | -62.7 | 89.7 | 0 | 0 | 0 | 113.1 | G88 V97 F99 | G88-W90 PolarHBondContact O-N 3.08Å; W90-V97 VanDerWaalsContact CE3-O 3.31Å; W90-V97 PolarHBondContact O-N 3.11Å; W90-F99 HydrophobicContact CH2-CD1 4.21Å; W90-F99 HydrophobicContact CZ3-CD1 4.18Å |
| 91 | E | 80.5 | Confident | 72.5 | Confident | 129 Ų | 129 | 115.7 Ų | 115.7 | 60% | 0.603 | 58% | 0.582 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -96.2 | 116.8 | 178.7 | -62 | -176.8 | -171.5 | 0 | 0 | 110.8 | G88 D89 R95 | G88-E91 WeakPolarHBondContact O-CB 3.39Å; G88-E91 PolarHBondContact O-N 3.26Å; G88-E91 VanDerWaalsContact O-N 3.09Å; D89-E91 PolarHBondContact O-N 2.95Å; E91-R95 CarbonylContact C-O 3.6Å; E91-R95 WeakPolarHBondContact CA-O 3.44Å |
| 92 | R | 76.8 | Confident | 72.7 | Confident | 113 Ų | 113 | 121.4 Ų | 121.4 | 43% | 0.426 | 61% | 0.606 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -114.4 | 117.5 | 171.1 | -74.1 | -171.3 | 161 | 161 | -7.3 | 110.2 | D60 G94 R95 V97 | D60-R92 IonicContact OD1-CZ 3.46Å; D60-R92 IonicContact OD1-NE 3.53Å; D60-R92 IonicContact OD1-NH2 2.78Å; D60-R92 PolarHBondContact OD1-NH2 2.79Å; D60-R92 IonicContact OD2-NH2 3.92Å; R92-G94 PolarHBondContact O-N 3.39Å; R92-R95 PolarHBondContact N-O 2.97Å; R92-R95 PolarHBondContact O-N 3.29Å; R92-R95 VanDerWaalsContact O-N 3.07Å; R92-V97 HydrophobicContact CB-CG2 3.89Å; R92-V97 HydrophobicContact CG-CG2 4.08Å |
| 93 | K | 78.4 | Confident | 73.1 | Confident | 158 Ų | 158 | 122.2 Ų | 122.2 | 69% | 0.687 | 60% | 0.601 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 53.8 | 41.3 | -178.1 | -57.3 | -179.7 | 175.4 | -177.6 | 0 | 112 | S58 R95 | S58-K93 VanDerWaalsContact CB-CE 3.46Å; S58-K93 WeakPolarHBondContact OG-CE 3.38Å; S58-K93 PolarHBondContact OG-NZ 3Å; K93-R95 VanDerWaalsContact C-N 3.27Å; K93-R95 PolarHBondContact O-N 3.07Å |
| 94 | G | 82.1 | Confident | 73.5 | Confident | 71 Ų | 71 | 124.5 Ų | 124.5 | 73% | 0.732 | 61% | 0.613 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 70.8 | 16.5 | -178.9 | 0 | 0 | 0 | 0 | 0 | 115 | R92 | R92-G94 PolarHBondContact O-N 3.39Š|
| 95 | R | 80.6 | Confident | 73.9 | Confident | 178 Ų | 178 | 125 Ų | 125 | 67% | 0.672 | 60% | 0.604 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -114.4 | 131 | 173.6 | -70.3 | -177.1 | -80.2 | 176.9 | -6.1 | 109.9 | E91 R92 K93 V97 | E91-R95 CarbonylContact C-O 3.6Å; E91-R95 WeakPolarHBondContact CA-O 3.44Å; R92-R95 PolarHBondContact N-O 2.97Å; R92-R95 PolarHBondContact O-N 3.29Å; R92-R95 VanDerWaalsContact O-N 3.07Å; K93-R95 VanDerWaalsContact C-N 3.27Å; K93-R95 PolarHBondContact O-N 3.07Å; R95-V97 PolarHBondContact O-N 3.26Å |
| 96 | C | 80 | Confident | 74.2 | Confident | 111 Ų | 111 | 131 Ų | 131 | 75% | 0.75 | 63% | 0.629 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -63.9 | 125.9 | 168.5 | -169.9 | 0 | 0 | 0 | 0 | 108.7 | | |
| 97 | V | 74.4 | Confident | 74.6 | Confident | 63 Ų | 63 | 126.1 Ų | 126.1 | 38% | 0.382 | 62% | 0.62 | S | S | . | * | | | trans | -100.6 | 127.8 | 172.8 | -177.2 | 0 | 0 | 0 | 0 | 106.8 | W90 R92 R95 | W90-V97 VanDerWaalsContact CE3-O 3.31Å; W90-V97 PolarHBondContact O-N 3.11Å; R92-V97 HydrophobicContact CB-CG2 3.89Å; R92-V97 HydrophobicContact CG-CG2 4.08Å; R95-V97 PolarHBondContact O-N 3.26Å |
| 98 | D | 74.9 | Confident | 76.1 | Confident | 126 Ų | 126 | 117.6 Ų | 117.6 | 67% | 0.674 | 60% | 0.598 | S | S | * | * | | | trans | -120.1 | 154.7 | 175.4 | -162.9 | 8.1 | 0 | 0 | 0 | 108.6 | | |
| 99 | F | 60.2 | Low | 76.5 | Confident | 233 Ų | 233 | 125.3 Ų | 125.3 | 100% | 1.022 | 62% | 0.621 | S | S | * | * | | | trans | -82 | 0 | -172.2 | 48.8 | -99.1 | 0 | 0 | 0 | 114 | W90 | W90-F99 HydrophobicContact CH2-CD1 4.21Å; W90-F99 HydrophobicContact CZ3-CD1 4.18Å |