| 1 | G | 35.3 | Very low | 46.4 | Very low | 135 Ų | 135 | 141.7 Ų | 141.7 | 100% | 1.392 | 85% | 0.846 | S | S | * | * | | | | 0 | 124.7 | 0 | 0 | 0 | 0 | 0 | 0 | 108.4 | | |
| 2 | I | 46.1 | Very low | 47.1 | Very low | 156 Ų | 156 | 145.4 Ų | 145.4 | 80% | 0.8 | 84% | 0.843 | S | S | * | * | | | trans | -79.3 | 133.2 | -178.4 | -58 | 158.6 | 0 | 0 | 0 | 108.4 | | |
| 3 | T | 44.5 | Very low | 47.9 | Very low | 141 Ų | 141 | 151.1 Ų | 151.1 | 87% | 0.865 | 84% | 0.842 | S | S | * | * | | | trans | -142.3 | 100.1 | 154.2 | 56.2 | 0 | 0 | 0 | 0 | 109.9 | | |
| 4 | T | 46.8 | Very low | 48.3 | Very low | 119 Ų | 119 | 154.1 Ų | 154.1 | 73% | 0.73 | 84% | 0.842 | S | S | * | * | | | trans | -67.2 | 139.5 | 165.1 | -37.7 | 0 | 0 | 0 | 0 | 109.9 | | |
| 5 | C | 47.4 | Very low | 48.7 | Very low | 130 Ų | 130 | 156.7 Ų | 156.7 | 88% | 0.878 | 84% | 0.842 | S | S | * | * | | | trans | -140.4 | 94.7 | 152.2 | 55.2 | 0 | 0 | 0 | 0 | 110.4 | | |
| 6 | N | 45.9 | Very low | 49.1 | Very low | 160 Ų | 160 | 153.8 Ų | 153.8 | 86% | 0.856 | 84% | 0.837 | S | S | * | * | | | trans | -67.9 | 141.7 | 164.7 | -177.8 | 21 | 0 | 0 | 0 | 109.5 | | |
| 7 | G | 49.7 | Very low | 49.4 | Very low | 65 Ų | 65 | 149.6 Ų | 149.6 | 67% | 0.67 | 82% | 0.822 | S | S | * | * | | | trans | -178.9 | 77.2 | 180 | 0 | 0 | 0 | 0 | 0 | 117.3 | | |
| 8 | K | 49 | Very low | 49.7 | Very low | 204 Ų | 204 | 152.4 Ų | 152.4 | 89% | 0.887 | 83% | 0.825 | S | S | * | * | | | trans | 86.8 | 92.3 | 147.8 | -56.1 | 177.3 | 177.6 | 178 | 0 | 118 | | |
| 9 | E | 47 | Very low | 50 | Low | 173 Ų | 173 | 150.6 Ų | 150.6 | 81% | 0.808 | 82% | 0.824 | S | S | * | * | | | trans | -33.2 | 130.1 | 139 | -177.1 | -170.2 | 126.8 | 0 | 0 | 112.7 | V11 | E9-V11 HydrophobicContact CG-CG2 4.43Š|
| 10 | Q | 48.7 | Very low | 50.2 | Low | 179 Ų | 179 | 151.8 Ų | 151.8 | 84% | 0.836 | 82% | 0.824 | S | S | * | * | | | trans | -143.9 | 96.7 | 147.4 | -138 | -170.1 | 103.2 | 0 | 0 | 110.7 | K12 | Q10-K12 PolarHBondContact O-N 3.34Š|
| 11 | V | 49.9 | Very low | 50.3 | Low | 97 Ų | 97 | 148.7 Ų | 148.7 | 59% | 0.588 | 82% | 0.819 | S | S | * | * | | | trans | -65.2 | 118.3 | 160.7 | 169.6 | 0 | 0 | 0 | 0 | 108.5 | E9 | E9-V11 HydrophobicContact CG-CG2 4.43Š|
| 12 | K | 54.7 | Low | 51.4 | Low | 186 Ų | 186 | 150.5 Ų | 150.5 | 81% | 0.809 | 79% | 0.788 | S | S | * | * | | | trans | -151.3 | 102.4 | 154.1 | -155.8 | 159.6 | -179.9 | 171.3 | 0 | 113.2 | Q10 | Q10-K12 PolarHBondContact O-N 3.34Š|
| 13 | R | 57.8 | Low | 51.9 | Low | 219 Ų | 219 | 146.7 Ų | 146.7 | 83% | 0.826 | 79% | 0.788 | S | S | * | * | | | trans | -41.9 | 138.6 | 165.2 | -59.8 | 168.3 | 179.6 | 91.9 | 1.4 | 112.2 | | |
| 14 | K | 53.4 | Low | 52.1 | Low | 193 Ų | 193 | 146.8 Ų | 146.8 | 84% | 0.839 | 79% | 0.789 | S | S | * | * | | | trans | -157.7 | 98.6 | 133.9 | -157.8 | 160.1 | 177 | -178.4 | 0 | 111.4 | S16 | K14-S16 PolarHBondContact O-N 3.19Š|
| 15 | K | 53.5 | Low | 52.4 | Low | 194 Ų | 194 | 147.4 Ų | 147.4 | 84% | 0.843 | 79% | 0.792 | S | S | * | * | | | trans | -70.4 | 107.7 | 156.2 | 178.2 | 123.8 | 179.5 | 172.5 | 0 | 106.8 | | |
| 16 | S | 55.1 | Low | 53 | Low | 109 Ų | 109 | 146.3 Ų | 146.3 | 76% | 0.762 | 79% | 0.786 | S | S | * | * | | | trans | -95.8 | 94.8 | 165.5 | 53.7 | 0 | 0 | 0 | 0 | 108.7 | K14 | K14-S16 PolarHBondContact O-N 3.19Š|
| 17 | S | 55.5 | Low | 53.6 | Low | 83 Ų | 83 | 147.9 Ų | 147.9 | 58% | 0.58 | 79% | 0.785 | S | S | * | * | | | trans | -70.2 | 145.2 | 162.7 | 46.9 | 0 | 0 | 0 | 0 | 111.7 | | |
| 18 | K | 53.5 | Low | 54.1 | Low | 201 Ų | 201 | 150.6 Ų | 150.6 | 87% | 0.874 | 79% | 0.788 | S | S | * | * | | | trans | 81.8 | 108 | 156.9 | -65.3 | 167.5 | 179 | 162.8 | 0 | 118.6 | | |
| 19 | S | 55.9 | Low | 54.6 | Low | 117 Ų | 117 | 146.6 Ų | 146.6 | 82% | 0.818 | 78% | 0.781 | S | S | * | * | | | | -151 | 108.7 | 115.1 | 51.3 | 0 | 0 | 0 | 0 | 109.7 | A21 | S19-A21 PolarHBondContact O-N 3.08Š|
| 20 | E | 53.3 | Low | 55.3 | Low | 174 Ų | 174 | 141.9 Ų | 141.9 | 81% | 0.813 | 78% | 0.779 | S | S | * | * | | | trans | -76.4 | 111.8 | 156.9 | -173.2 | -168.7 | 114.3 | 0 | 0 | 105.8 | | |
| 21 | A | 52.9 | Low | 56 | Low | 87 Ų | 87 | 141.6 Ų | 141.6 | 72% | 0.719 | 78% | 0.775 | S | S | * | * | | | trans | -119.5 | 93.3 | 165.7 | 0 | 0 | 0 | 0 | 0 | 107.3 | S19 | S19-A21 PolarHBondContact O-N 3.08Š|
| 22 | K | 57.9 | Low | 56.9 | Low | 173 Ų | 173 | 145.7 Ų | 145.7 | 75% | 0.752 | 78% | 0.784 | S | S | * | * | | | trans | 14.8 | 118.4 | 141 | -59.8 | -83.5 | 179.4 | 173.9 | 0 | 114.2 | | |
| 23 | G | 56.6 | Low | 57.6 | Low | 77 Ų | 77 | 143.9 Ų | 143.9 | 79% | 0.794 | 78% | 0.782 | S | S | * | * | | | trans | -54.1 | 159.6 | -173.9 | 0 | 0 | 0 | 0 | 0 | 115.8 | | |
| 24 | T | 49.3 | Very low | 57.9 | Low | 143 Ų | 143 | 138.5 Ų | 138.5 | 88% | 0.877 | 77% | 0.774 | S | S | * | * | | | trans | -153.4 | 111.4 | 156.7 | -13.5 | 0 | 0 | 0 | 0 | 109.1 | | |
| 25 | V | 54 | Low | 58.7 | Low | 131 Ų | 131 | 138 Ų | 138 | 79% | 0.794 | 77% | 0.772 | S | S | * | * | | | trans | -60.1 | 153.7 | 162.1 | 172.3 | 0 | 0 | 0 | 0 | 108.8 | | |
| 26 | S | 58.7 | Low | 59.8 | Low | 108 Ų | 108 | 136.3 Ų | 136.3 | 76% | 0.755 | 77% | 0.77 | S | S | * | * | | | trans | 82.5 | 87.1 | 167.5 | -65.1 | 0 | 0 | 0 | 0 | 117.5 | | |
| 27 | K | 58.5 | Low | 60.7 | Low | 192 Ų | 192 | 138.6 Ų | 138.6 | 84% | 0.835 | 77% | 0.772 | S | S | * | * | | | trans | -124.1 | 57.3 | 149.6 | -159.6 | 168.2 | 177.2 | 164.5 | 0 | 110.9 | T29 | K27-T29 WeakPolarHBondContact CG-OG1 3.42Å; K27-T29 PolarHBondContact O-N 3.07Å; K27-T29 VanDerWaalsContact O-N 3.13Å |
| 28 | V | 60.4 | Low | 61.3 | Low | 122 Ų | 122 | 139.9 Ų | 139.9 | 74% | 0.739 | 78% | 0.781 | S | S | * | * | | | trans | -81.3 | 63.6 | 157 | -172.2 | 0 | 0 | 0 | 0 | 107.2 | G30 | V28-G30 PolarHBondContact O-N 3.34Š|
| 29 | T | 60.8 | Low | 61.6 | Low | 121 Ų | 121 | 138.9 Ų | 138.9 | 74% | 0.742 | 79% | 0.785 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -78.8 | 107.8 | 170.6 | -58.7 | 0 | 0 | 0 | 0 | 107.1 | K27 | K27-T29 WeakPolarHBondContact CG-OG1 3.42Å; K27-T29 PolarHBondContact O-N 3.07Å; K27-T29 VanDerWaalsContact O-N 3.13Å |
| 30 | G | 60.6 | Low | 62 | Low | 73 Ų | 73 | 136.1 Ų | 136.1 | 75% | 0.753 | 78% | 0.775 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 144.1 | -8.4 | 161.9 | 0 | 0 | 0 | 0 | 0 | 117.6 | V28 | V28-G30 PolarHBondContact O-N 3.34Š|
| 31 | K | 63.2 | Low | 62.3 | Low | 173 Ų | 173 | 138 Ų | 138 | 75% | 0.752 | 78% | 0.78 | S | S | * | * | | | trans | -104.1 | 98.3 | 177.2 | -65.5 | 175 | 178 | -178 | 0 | 108.8 | I33 | K31-I33 VanDerWaalsContact C-N 3.34Å; K31-I33 PolarHBondContact O-N 3.47Å |
| 32 | K | 68.3 | Low | 62.2 | Low | 183 Ų | 183 | 143.7 Ų | 143.7 | 80% | 0.796 | 79% | 0.788 | S | S | * | * | | | trans | -55.7 | 100.3 | 167.7 | -176.7 | -171.9 | -178.2 | -162.3 | 0 | 107.1 | T34 | K32-T34 PolarHBondContact O-N 3.1Š|
| 33 | I | 69.3 | Low | 62.2 | Low | 149 Ų | 149 | 144.9 Ų | 144.9 | 76% | 0.764 | 79% | 0.794 | S | S | * | * | | | trans | -67 | 95.1 | 169.8 | -61.4 | 167.1 | 0 | 0 | 0 | 104.7 | K31 K35 | K31-I33 VanDerWaalsContact C-N 3.34Å; K31-I33 PolarHBondContact O-N 3.47Å; I33-K35 VanDerWaalsContact C-N 3.33Å; I33-K35 PolarHBondContact O-N 3.2Å |
| 34 | T | 66.1 | Low | 62 | Low | 106 Ų | 106 | 147.2 Ų | 147.2 | 65% | 0.65 | 80% | 0.795 | S | S | * | * | | | trans | -69 | 102.7 | 174.3 | -55 | 0 | 0 | 0 | 0 | 105.3 | K32 I36 | K32-T34 PolarHBondContact O-N 3.1Å; T34-I36 PolarHBondContact O-N 3.11Å |
| 35 | K | 69.9 | Low | 61.8 | Low | 183 Ų | 183 | 145.5 Ų | 145.5 | 80% | 0.796 | 79% | 0.789 | S | S | * | * | | | trans | -18.5 | 116.3 | 173.1 | -73.3 | 173.2 | 154.9 | 176.1 | 0 | 111.4 | I33 I37 | I33-K35 VanDerWaalsContact C-N 3.33Å; I33-K35 PolarHBondContact O-N 3.2Å; K35-I37 PolarHBondContact O-N 3.19Å |
| 36 | I | 75.2 | Confident | 61.8 | Low | 158 Ų | 158 | 145.9 Ų | 145.9 | 81% | 0.81 | 79% | 0.792 | S | S | * | * | | | trans | -56.6 | 113.7 | 171.8 | -57.3 | 175.8 | 0 | 0 | 0 | 106.1 | T34 S38 | T34-I36 PolarHBondContact O-N 3.11Å; I36-S38 PolarHBondContact O-N 3.03Å |
| 37 | I | 75.2 | Confident | 61 | Low | 156 Ų | 156 | 147.1 Ų | 147.1 | 80% | 0.8 | 79% | 0.79 | S | S | * | * | | | trans | -66.6 | 106.4 | 179.2 | -60.9 | 172.7 | 0 | 0 | 0 | 106.3 | K35 L39 | K35-I37 PolarHBondContact O-N 3.19Å; I37-L39 PolarHBondContact O-N 3.35Å; I37-L39 VanDerWaalsContact O-N 3.11Å |
| 38 | S | 67.4 | Low | 60.3 | Low | 110 Ų | 110 | 145.3 Ų | 145.3 | 77% | 0.769 | 78% | 0.784 | S | S | * | * | | | trans | -65.6 | 107.8 | 169.9 | 32.3 | 0 | 0 | 0 | 0 | 108.4 | I36 G40 | I36-S38 PolarHBondContact O-N 3.03Å; S38-G40 PolarHBondContact O-N 3.22Å |
| 39 | L | 59.7 | Low | 60 | Low | 181 Ų | 181 | 149.1 Ų | 149.1 | 95% | 0.948 | 79% | 0.794 | S | S | * | * | | | trans | -68.3 | 82.9 | 173.2 | -164.3 | 93.1 | 0 | 0 | 0 | 108.9 | I37 | I37-L39 PolarHBondContact O-N 3.35Å; I37-L39 VanDerWaalsContact O-N 3.11Å |
| 40 | G | 64 | Low | 58.5 | Low | 59 Ų | 59 | 149.5 Ų | 149.5 | 61% | 0.608 | 80% | 0.796 | S | S | * | * | | | trans | -139.6 | 76.9 | -179 | 0 | 0 | 0 | 0 | 0 | 111.2 | S38 | S38-G40 PolarHBondContact O-N 3.22Š|
| 41 | K | 59.8 | Low | 57.8 | Low | 212 Ų | 212 | 151.1 Ų | 151.1 | 92% | 0.922 | 80% | 0.796 | S | S | * | * | | | trans | -158.5 | 65.8 | 155.6 | -60.4 | -160.7 | 175.2 | -175.9 | 0 | 111.9 | | |
| 42 | K | 51.7 | Low | 57.1 | Low | 207 Ų | 207 | 147 Ų | 147 | 90% | 0.9 | 79% | 0.789 | S | S | * | * | | | trans | -121.2 | 124.3 | 147 | -128 | -174 | 174.1 | -173.1 | 0 | 106.9 | | |
| 43 | K | 56.5 | Low | 56.5 | Low | 199 Ų | 199 | 143.3 Ų | 143.3 | 87% | 0.865 | 79% | 0.793 | S | S | * | * | | | trans | -60.3 | 138.7 | -175.9 | -57.9 | -172.3 | -176.8 | 177 | 0 | 109.6 | S45 | K43-S45 PolarHBondContact O-N 3.17Š|
| 44 | P | 54.1 | Low | 56.1 | Low | 125 Ų | 125 | 143.3 Ų | 143.3 | 81% | 0.812 | 79% | 0.789 | S | S | * | * | | | trans | -74.2 | 101.9 | 160.8 | 29.8 | -27.9 | 0 | 0 | 0 | 107 | T46 | P44-T46 PolarHBondContact O-N 3.14Š|
| 45 | S | 43.7 | Very low | 55.7 | Low | 108 Ų | 108 | 148 Ų | 148 | 76% | 0.755 | 80% | 0.804 | S | S | * | * | | | trans | -77.1 | 105.9 | 157.5 | 61.8 | 0 | 0 | 0 | 0 | 106.5 | K43 D47 | K43-S45 PolarHBondContact O-N 3.17Å; S45-D47 PolarHBondContact O-N 3.32Å |
| 46 | T | 54.2 | Low | 54.9 | Low | 139 Ų | 139 | 146.4 Ų | 146.4 | 85% | 0.853 | 80% | 0.804 | S | S | * | * | | | trans | -58.7 | 117.6 | 148.6 | -76.2 | 0 | 0 | 0 | 0 | 106.9 | P44 | P44-T46 PolarHBondContact O-N 3.14Š|
| 47 | D | 42.4 | Very low | 54 | Low | 133 Ų | 133 | 143.2 Ų | 143.2 | 71% | 0.711 | 79% | 0.792 | S | S | * | * | | | trans | -155 | 117.4 | 152 | -162.2 | -133.4 | 0 | 0 | 0 | 109.6 | S45 | S45-D47 PolarHBondContact O-N 3.32Š|
| 48 | E | 44.4 | Very low | 52.9 | Low | 154 Ų | 154 | 142.1 Ų | 142.1 | 72% | 0.72 | 80% | 0.795 | S | S | * | * | | | trans | 51.8 | 115.7 | 163.2 | -51.8 | -142.1 | 95.8 | 0 | 0 | 120.5 | T50 | E48-T50 PolarHBondContact O-N 3.22Å; E48-T50 VanDerWaalsContact O-N 3.1Å |
| 49 | Q | 53.4 | Low | 52.5 | Low | 202 Ų | 202 | 143 Ų | 143 | 94% | 0.944 | 80% | 0.796 | S | S | * | * | | | trans | -53.5 | 112.7 | 144.9 | -81.5 | -169.8 | -102.1 | 0 | 0 | 108.5 | | |
| 50 | T | 28.2 | Very low | 52.4 | Low | 129 Ų | 129 | 140.1 Ų | 140.1 | 79% | 0.791 | 79% | 0.79 | S | S | * | * | | | trans | -110.9 | 110.1 | 155 | -30.2 | 0 | 0 | 0 | 0 | 108.1 | E48 | E48-T50 PolarHBondContact O-N 3.22Å; E48-T50 VanDerWaalsContact O-N 3.1Å |
| 51 | S | 47.8 | Very low | 51.8 | Low | 108 Ų | 108 | 140.8 Ų | 140.8 | 76% | 0.755 | 80% | 0.796 | S | S | * | * | | | trans | -53 | 131 | 159.9 | 171.2 | 0 | 0 | 0 | 0 | 110.4 | | |
| 52 | S | 47.2 | Very low | 51.8 | Low | 85 Ų | 85 | 141 Ų | 141 | 59% | 0.594 | 80% | 0.798 | S | S | * | * | | | | -165.8 | 111.3 | 126.1 | -134.7 | 0 | 0 | 0 | 0 | 110 | E54 | S52-E54 VanDerWaalsContact CB-OE1 3.3Å; S52-E54 WeakPolarHBondContact CB-OE1 3.47Å; S52-E54 PolarHBondContact OG-OE1 2.96Å |
| 53 | A | 56.2 | Low | 52.3 | Low | 106 Ų | 106 | 136.7 Ų | 136.7 | 88% | 0.876 | 79% | 0.788 | S | S | * | * | | | trans | -87.3 | 101 | 162.1 | 0 | 0 | 0 | 0 | 0 | 106.7 | | |
| 54 | E | 61.3 | Low | 52.7 | Low | 149 Ų | 149 | 131.8 Ų | 131.8 | 70% | 0.696 | 79% | 0.785 | S | S | * | * | | | trans | -135.5 | 120.1 | 163.9 | 53.4 | -153.6 | 95.5 | 0 | 0 | 108.3 | S52 D56 | S52-E54 VanDerWaalsContact CB-OE1 3.3Å; S52-E54 WeakPolarHBondContact CB-OE1 3.47Å; S52-E54 PolarHBondContact OG-OE1 2.96Å; E54-D56 VanDerWaalsContact O-N 3.08Å; E54-D56 PolarHBondContact O-N 3.25Å |
| 55 | E | 56.7 | Low | 52.9 | Low | 205 Ų | 205 | 131.7 Ų | 131.7 | 96% | 0.958 | 78% | 0.777 | S | S | * | * | | | trans | -58.5 | 103.6 | 174.6 | -67.6 | 171.9 | 69 | 0 | 0 | 109.3 | | |
| 56 | D | 54.3 | Low | 53.5 | Low | 149 Ų | 149 | 133.2 Ų | 133.2 | 80% | 0.797 | 78% | 0.784 | S | S | * | * | | | trans | -100.7 | 102.5 | 170.5 | -164.2 | -120.6 | 0 | 0 | 0 | 110.4 | E54 | E54-D56 VanDerWaalsContact O-N 3.08Å; E54-D56 PolarHBondContact O-N 3.25Å |
| 57 | V | 55.3 | Low | 53.6 | Low | 92 Ų | 92 | 129.8 Ų | 129.8 | 56% | 0.558 | 78% | 0.777 | S | S | * | * | | | trans | 3 | 122 | 162.1 | -168.2 | 0 | 0 | 0 | 0 | 116.3 | T59 | V57-T59 VanDerWaalsContact CG1-OG1 3.26Å; V57-T59 WeakPolarHBondContact CG1-OG1 3.41Å; V57-T59 PolarHBondContact O-N 3.46Å |
| 58 | P | 53.5 | Low | 54.2 | Low | 133 Ų | 133 | 129.9 Ų | 129.9 | 86% | 0.864 | 78% | 0.777 | S | S | * | * | | | trans | -73.4 | 77.5 | 164 | 32.2 | -32.8 | 0 | 0 | 0 | 110 | C60 | P58-C60 PolarHBondContact O-N 2.77Š|
| 59 | T | 59.2 | Low | 55.2 | Low | 128 Ų | 128 | 128.8 Ų | 128.8 | 79% | 0.785 | 77% | 0.772 | S | S | * | * | | | trans | -92.8 | 75.5 | 161.4 | -62.2 | 0 | 0 | 0 | 0 | 108.1 | V57 | V57-T59 VanDerWaalsContact CG1-OG1 3.26Å; V57-T59 WeakPolarHBondContact CG1-OG1 3.41Å; V57-T59 PolarHBondContact O-N 3.46Å |
| 60 | C | 56.4 | Low | 55.7 | Low | 121 Ų | 121 | 128.5 Ų | 128.5 | 82% | 0.818 | 77% | 0.771 | S | S | * | * | S | Bend | trans | -161.8 | 77.6 | 170.1 | -178.3 | 0 | 0 | 0 | 0 | 109.5 | P58 | P58-C60 PolarHBondContact O-N 2.77Š|
| 61 | G | 51.3 | Low | 57.2 | Low | 73 Ų | 73 | 130.8 Ų | 130.8 | 75% | 0.753 | 77% | 0.765 | S | S | * | * | | | trans | 53.7 | 84 | 143.6 | 0 | 0 | 0 | 0 | 0 | 118.8 | T63 | G61-T63 PolarHBondContact O-N 2.82Š|
| 62 | K | 59.8 | Low | 58.2 | Low | 217 Ų | 217 | 129.3 Ų | 129.3 | 94% | 0.943 | 76% | 0.759 | S | S | * | * | | | trans | -79.8 | 99 | 147.8 | -90.3 | 168.4 | -178.7 | 176.2 | 0 | 109.3 | | |
| 63 | T | 63 | Low | 58.9 | Low | 115 Ų | 115 | 130.4 Ų | 130.4 | 71% | 0.706 | 76% | 0.764 | S | S | * | * | | | trans | -128.5 | 101.9 | 150.7 | 52.5 | 0 | 0 | 0 | 0 | 107.4 | G61 L65 | G61-T63 PolarHBondContact O-N 2.82Å; T63-L65 PolarHBondContact O-N 3.09Å; T63-L65 VanDerWaalsContact O-N 3.13Å |
| 64 | A | 64 | Low | 59.6 | Low | 97 Ų | 97 | 133.8 Ų | 133.8 | 80% | 0.802 | 76% | 0.759 | S | S | * | * | | | trans | -63.8 | 110.8 | 162.2 | 0 | 0 | 0 | 0 | 0 | 106.6 | | |
| 65 | L | 59.6 | Low | 60.1 | Low | 122 Ų | 122 | 138 Ų | 138 | 64% | 0.639 | 77% | 0.769 | S | S | * | * | | | trans | -63.7 | 129.1 | 170.5 | -64.9 | 173.3 | 0 | 0 | 0 | 107 | T63 G67 D68 | T63-L65 PolarHBondContact O-N 3.09Å; T63-L65 VanDerWaalsContact O-N 3.13Å; L65-G67 PolarHBondContact O-N 3.13Å; L65-G67 VanDerWaalsContact C-N 3.25Å; L65-D68 PolarHBondContact O-N 2.74Å; L65-D68 VanDerWaalsContact O-N 3.09Å |
| 66 | P | 55.7 | Low | 60.8 | Low | 140 Ų | 140 | 133.9 Ų | 133.9 | 91% | 0.909 | 76% | 0.757 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -66.2 | 91.3 | 174.5 | 26.5 | -32 | 0 | 0 | 0 | 108.2 | | |
| 67 | G | 56 | Low | 61.3 | Low | 67 Ų | 67 | 131.7 Ų | 131.7 | 69% | 0.691 | 75% | 0.754 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 152.7 | -8.8 | -167.2 | 0 | 0 | 0 | 0 | 0 | 114.3 | L65 E69 | L65-G67 PolarHBondContact O-N 3.13Å; L65-G67 VanDerWaalsContact C-N 3.25Å; G67-E69 PolarHBondContact O-N 3.09Å |
| 68 | D | 55.5 | Low | 61.2 | Low | 136 Ų | 136 | 136.4 Ų | 136.4 | 73% | 0.727 | 77% | 0.767 | S | S | * | * | | | trans | -69 | 92.3 | 169.8 | -133.8 | -79.9 | 0 | 0 | 0 | 109.3 | L65 Q70 | L65-D68 PolarHBondContact O-N 2.74Å; L65-D68 VanDerWaalsContact O-N 3.09Å; D68-Q70 PolarHBondContact O-N 3.13Å; D68-Q70 VanDerWaalsContact O-N 3.09Å |
| 69 | E | 64 | Low | 61.3 | Low | 130 Ų | 130 | 134.8 Ų | 134.8 | 61% | 0.607 | 76% | 0.759 | S | S | * | * | | | trans | -47.3 | 102 | -171.6 | -172.6 | 170.4 | 58.9 | 0 | 0 | 111.8 | G67 R71 | G67-E69 PolarHBondContact O-N 3.09Å; E69-R71 IonicContact OE2-NH1 3.14Å; E69-R71 VanDerWaalsContact OE2-NH1 3.14Å; E69-R71 PolarHBondContact OE2-NH1 3.37Å; E69-R71 WeakPolarHBondContact OE2-CD 3.26Å; E69-R71 PolarHBondContact O-N 3.35Å; E69-R71 HydrophobicContact CG-CG 3.59Å; E69-R71 HydrophobicContact CG-CB 3.71Å |
| 70 | Q | 64 | Low | 61.5 | Low | 197 Ų | 197 | 134.5 Ų | 134.5 | 92% | 0.921 | 76% | 0.759 | S | S | * | * | | | trans | -64.9 | 44.6 | 161.4 | -71.5 | -78.6 | 85.1 | 0 | 0 | 111.4 | D68 A72 | D68-Q70 PolarHBondContact O-N 3.13Å; D68-Q70 VanDerWaalsContact O-N 3.09Å; Q70-A72 PolarHBondContact O-N 2.86Å |
| 71 | R | 61.6 | Low | 61.6 | Low | 177 Ų | 177 | 133.3 Ų | 133.3 | 67% | 0.668 | 76% | 0.758 | S | S | * | * | | | trans | -80.7 | 101.9 | 166 | -86.4 | -163.4 | 151.7 | 125.8 | -5.7 | 108.6 | E69 | E69-R71 IonicContact OE2-NH1 3.14Å; E69-R71 VanDerWaalsContact OE2-NH1 3.14Å; E69-R71 PolarHBondContact OE2-NH1 3.37Å; E69-R71 WeakPolarHBondContact OE2-CD 3.26Å; E69-R71 PolarHBondContact O-N 3.35Å; E69-R71 HydrophobicContact CG-CG 3.59Å; E69-R71 HydrophobicContact CG-CB 3.71Å |
| 72 | A | 67 | Low | 61.8 | Low | 76 Ų | 76 | 136 Ų | 136 | 63% | 0.628 | 76% | 0.76 | S | S | * | * | | | trans | -50.4 | 137.9 | 153.2 | 0 | 0 | 0 | 0 | 0 | 109.1 | Q70 K74 | Q70-A72 PolarHBondContact O-N 2.86Å; A72-K74 PolarHBondContact O-N 2.86Å |
| 73 | P | 61.8 | Low | 61.5 | Low | 108 Ų | 108 | 131.9 Ų | 131.9 | 70% | 0.701 | 75% | 0.752 | S | S | * | * | | | trans | -59.5 | 110.9 | 175.4 | 24.3 | -32.7 | 0 | 0 | 0 | 108.9 | W75 | P73-W75 PolarHBondContact O-N 2.94Š|
| 74 | K | 71.5 | Confident | 60.7 | Low | 177 Ų | 177 | 131.5 Ų | 131.5 | 77% | 0.77 | 75% | 0.754 | S | S | * | * | | | trans | -74.6 | 110.6 | 171.4 | -81.6 | 165.8 | 73.8 | 75.5 | 0 | 107.5 | A72 V76 | A72-K74 PolarHBondContact O-N 2.86Å; K74-V76 PolarHBondContact O-N 3.03Å |
| 75 | W | 72.4 | Confident | 60.2 | Low | 238 Ų | 238 | 132.7 Ų | 132.7 | 90% | 0.902 | 75% | 0.751 | S | S | * | * | | | trans | -64.4 | 124.3 | 172.4 | -59.6 | -21.8 | 0 | 0 | 0 | 109.5 | P73 | P73-W75 PolarHBondContact O-N 2.94Š|
| 76 | V | 71.3 | Confident | 59.6 | Low | 118 Ų | 118 | 132.2 Ų | 132.2 | 72% | 0.715 | 76% | 0.756 | S | S | * | * | | | trans | -90.3 | 106.1 | 170.6 | -175.1 | 0 | 0 | 0 | 0 | 107.1 | K74 F78 | K74-V76 PolarHBondContact O-N 3.03Å; V76-F78 PolarHBondContact O-N 3.41Å; V76-F78 HydrophobicContact CG1-CE2 4.27Å; V76-F78 HydrophobicContact CG1-CD2 4.13Å |
| 77 | S | 65.2 | Low | 59.6 | Low | 104 Ų | 104 | 130.8 Ų | 130.8 | 73% | 0.727 | 75% | 0.749 | S | S | * | * | | | trans | -73.2 | 105.5 | 168 | 52.1 | 0 | 0 | 0 | 0 | 108.8 | S79 | S77-S79 PolarHBondContact O-N 3.25Å; S77-S79 VanDerWaalsContact O-N 3.17Å |
| 78 | F | 51.7 | Low | 59.4 | Low | 191 Ų | 191 | 133.2 Ų | 133.2 | 84% | 0.838 | 76% | 0.755 | S | S | * | * | | | trans | -75.2 | 96.5 | 163 | -100.6 | -95.5 | 0 | 0 | 0 | 108 | V76 P80 | V76-F78 PolarHBondContact O-N 3.41Å; V76-F78 HydrophobicContact CG1-CE2 4.27Å; V76-F78 HydrophobicContact CG1-CD2 4.13Å; F78-P80 WeakPolarHBondContact O-CD 3.3Å |
| 79 | S | 56.9 | Low | 59.3 | Low | 98 Ų | 98 | 132 Ų | 132 | 69% | 0.685 | 76% | 0.758 | S | S | * | * | | | trans | -72.7 | 120.9 | 164.6 | -65.2 | 0 | 0 | 0 | 0 | 108 | S77 A81 | S77-S79 PolarHBondContact O-N 3.25Å; S77-S79 VanDerWaalsContact O-N 3.17Å; S79-A81 PolarHBondContact O-N 3.11Å |
| 80 | P | 62.8 | Low | 58.8 | Low | 123 Ų | 123 | 135.7 Ų | 135.7 | 80% | 0.799 | 77% | 0.772 | S | S | * | * | | | trans | -65.3 | 111.7 | 170.5 | 25.9 | -30.6 | 0 | 0 | 0 | 107.7 | F78 V82 | F78-P80 WeakPolarHBondContact O-CD 3.3Å; P80-V82 PolarHBondContact O-N 2.77Å |
| 81 | A | 58.6 | Low | 58.1 | Low | 95 Ų | 95 | 131 Ų | 131 | 79% | 0.785 | 77% | 0.766 | S | S | * | * | | | trans | -56.9 | 122.1 | 169.2 | 0 | 0 | 0 | 0 | 0 | 108 | S79 V83 | S79-A81 PolarHBondContact O-N 3.11Å; A81-V83 PolarHBondContact O-N 2.86Å; A81-V83 VanDerWaalsContact O-N 3.11Å |
| 82 | V | 56.1 | Low | 57.4 | Low | 131 Ų | 131 | 137.7 Ų | 137.7 | 79% | 0.794 | 79% | 0.792 | S | S | * | * | | | trans | -61.3 | 114.1 | 172.9 | -60.6 | 0 | 0 | 0 | 0 | 107.8 | P80 S84 | P80-V82 PolarHBondContact O-N 2.77Å; V82-S84 VanDerWaalsContact O-N 3.1Å; V82-S84 PolarHBondContact O-N 2.99Å |
| 83 | V | 51.8 | Low | 57 | Low | 130 Ų | 130 | 140.8 Ų | 140.8 | 79% | 0.788 | 80% | 0.8 | S | S | * | * | | | trans | -71.9 | 103.9 | 169.4 | 58.8 | 0 | 0 | 0 | 0 | 107.2 | A81 V85 | A81-V83 PolarHBondContact O-N 2.86Å; A81-V83 VanDerWaalsContact O-N 3.11Å; V83-V85 PolarHBondContact O-N 3.19Å |
| 84 | S | 47.7 | Very low | 56.7 | Low | 106 Ų | 106 | 142.5 Ų | 142.5 | 74% | 0.741 | 81% | 0.805 | S | S | * | * | | | trans | -68.6 | 111.4 | 167.8 | -81.9 | 0 | 0 | 0 | 0 | 108.3 | V82 | V82-S84 VanDerWaalsContact O-N 3.1Å; V82-S84 PolarHBondContact O-N 2.99Å |
| 85 | V | 54.1 | Low | 55.9 | Low | 123 Ų | 123 | 140.6 Ų | 140.6 | 75% | 0.745 | 81% | 0.807 | S | S | * | * | | | trans | -73 | 123.1 | 169.8 | 180 | 0 | 0 | 0 | 0 | 107.6 | V83 S87 | V83-V85 PolarHBondContact O-N 3.19Å; V85-S87 PolarHBondContact O-N 3.08Å |
| 86 | P | 46.2 | Very low | 54.9 | Low | 112 Ų | 112 | 134.8 Ų | 134.8 | 73% | 0.727 | 80% | 0.801 | S | S | * | * | | | trans | -67 | 128 | 172.5 | 26 | -29.5 | 0 | 0 | 0 | 109.3 | S88 | P86-S88 PolarHBondContact O-N 3.32Å; P86-S88 VanDerWaalsContact O-N 3.08Å |
| 87 | S | 55.4 | Low | 53.9 | Low | 110 Ų | 110 | 135.9 Ų | 135.9 | 77% | 0.769 | 81% | 0.807 | S | S | * | * | | | trans | -62.3 | 103.9 | 174.8 | -177.8 | 0 | 0 | 0 | 0 | 109.8 | V85 S89 | V85-S87 PolarHBondContact O-N 3.08Å; S87-S89 PolarHBondContact O-N 3.36Å; S87-S89 VanDerWaalsContact O-N 3.07Å |
| 88 | S | 52.1 | Low | 53.1 | Low | 118 Ų | 118 | 138 Ų | 138 | 83% | 0.825 | 81% | 0.812 | S | S | * | * | | | trans | -70.9 | 101.3 | 168.3 | -84.7 | 0 | 0 | 0 | 0 | 109.2 | P86 K90 | P86-S88 PolarHBondContact O-N 3.32Å; P86-S88 VanDerWaalsContact O-N 3.08Å; S88-K90 PolarHBondContact O-N 2.58Å |
| 89 | S | 53.8 | Low | 53.2 | Low | 111 Ų | 111 | 134.2 Ų | 134.2 | 78% | 0.776 | 81% | 0.81 | S | S | * | * | | | trans | -57.2 | 124.7 | 165.7 | -56.5 | 0 | 0 | 0 | 0 | 109.9 | S87 A91 | S87-S89 PolarHBondContact O-N 3.36Å; S87-S89 VanDerWaalsContact O-N 3.07Å; S89-A91 PolarHBondContact O-N 3.1Å |
| 90 | K | 52.6 | Low | 53 | Low | 207 Ų | 207 | 137 Ų | 137 | 90% | 0.9 | 82% | 0.82 | S | S | * | * | | | trans | -65.6 | 108.2 | 179.3 | -171.4 | 163.4 | -179.7 | 171.4 | 0 | 109.8 | S88 | S88-K90 PolarHBondContact O-N 2.58Š|
| 91 | A | 49.8 | Very low | 52.1 | Low | 98 Ų | 98 | 138.2 Ų | 138.2 | 81% | 0.81 | 82% | 0.821 | S | S | * | * | | | trans | -69.9 | 139.3 | 168.4 | 0 | 0 | 0 | 0 | 0 | 109.7 | S89 | S89-A91 PolarHBondContact O-N 3.1Š|
| 92 | R | 47.5 | Very low | 51.6 | Low | 317 Ų | 317 | 142.1 Ų | 142.1 | 100% | 1.196 | 83% | 0.825 | S | S | * | * | | | trans | -94.9 | 0 | -175.3 | -156.7 | -178.7 | -157.7 | -91.9 | 4.3 | 110.5 | | |