| 1 | T | 34.8 | Very low | 51.8 | Low | 179 Ų | 179 | 154 Ų | 154 | 100% | 1.098 | 81% | 0.808 | S | S | * | * | | | | 0 | 108.2 | 0 | 34.8 | 0 | 0 | 0 | 0 | 107.1 | | |
| 2 | T | 41.4 | Very low | 52 | Low | 120 Ų | 120 | 157.4 Ų | 157.4 | 74% | 0.736 | 80% | 0.802 | S | S | * | * | | | | 63.8 | 121 | 79.3 | 59.9 | 0 | 0 | 0 | 0 | 109.9 | | |
| 3 | D | 41.8 | Very low | 51.9 | Low | 142 Ų | 142 | 154.4 Ų | 154.4 | 76% | 0.759 | 79% | 0.789 | S | S | * | * | | | cis | -145.6 | -175 | 19.9 | -120.6 | -128.7 | 0 | 0 | 0 | 110.4 | | |
| 4 | G | 46.5 | Very low | 52.5 | Low | 61 Ų | 61 | 158.6 Ų | 158.6 | 63% | 0.629 | 80% | 0.799 | S | S | * | * | | | cis | 137.1 | 160.7 | 4.6 | 0 | 0 | 0 | 0 | 0 | 112.4 | | |
| 5 | E | 45.5 | Very low | 52.4 | Low | 147 Ų | 147 | 157.3 Ų | 157.3 | 69% | 0.687 | 80% | 0.803 | S | S | * | * | | | trans | 62.6 | 89.6 | 157.7 | -57.9 | -131.3 | 117.5 | 0 | 0 | 122.1 | | |
| 6 | K | 59 | Low | 52.4 | Low | 204 Ų | 204 | 155.3 Ų | 155.3 | 89% | 0.887 | 81% | 0.807 | S | S | * | * | | | trans | -19.3 | 141.9 | 138.5 | -50.2 | 162 | -174.9 | 169.9 | 0 | 115 | | |
| 7 | K | 58.5 | Low | 52.2 | Low | 169 Ų | 169 | 157.8 Ų | 157.8 | 74% | 0.735 | 81% | 0.81 | S | S | * | * | | | trans | -150.6 | 116 | 147.2 | 17.4 | -109.7 | 168.8 | -160.5 | 0 | 112.3 | | |
| 8 | S | 53.2 | Low | 51.9 | Low | 117 Ų | 117 | 160.2 Ų | 160.2 | 82% | 0.818 | 81% | 0.814 | S | S | * | * | | | trans | -82.3 | 154 | 167 | 48 | 0 | 0 | 0 | 0 | 110.7 | | |
| 9 | K | 66.4 | Low | 51.7 | Low | 196 Ų | 196 | 159.7 Ų | 159.7 | 85% | 0.852 | 81% | 0.806 | S | S | * | * | | | trans | -132.6 | 101.1 | 168.5 | -73.9 | -168.7 | 176.4 | -177.4 | 0 | 110.9 | | |
| 10 | K | 56.6 | Low | 51.1 | Low | 195 Ų | 195 | 157.4 Ų | 157.4 | 85% | 0.848 | 80% | 0.795 | S | S | * | * | | | trans | -75.7 | 127.1 | 167.1 | 177.4 | 179 | -179.3 | 175.8 | 0 | 108.3 | | |
| 11 | I | 66.4 | Low | 50.6 | Low | 164 Ų | 164 | 157.1 Ų | 157.1 | 84% | 0.841 | 79% | 0.791 | S | S | * | * | | | trans | -115.6 | 149.7 | 165.1 | -58.7 | -177.8 | 0 | 0 | 0 | 107.5 | | |
| 12 | R | 54.4 | Low | 51.1 | Low | 195 Ų | 195 | 156.8 Ų | 156.8 | 74% | 0.736 | 78% | 0.782 | S | S | * | * | | | trans | -128.6 | 146.5 | -153.1 | -179.6 | -179.5 | 179.3 | -169.9 | 0.1 | 111.7 | | |
| 13 | D | 50 | Low | 51.4 | Low | 118 Ų | 118 | 156.3 Ų | 156.3 | 63% | 0.631 | 78% | 0.783 | S | S | * | * | | | trans | 8 | 123.9 | 159.7 | -27.8 | -34.3 | 0 | 0 | 0 | 117.7 | | |
| 14 | K | 60.4 | Low | 51.2 | Low | 213 Ų | 213 | 157.1 Ų | 157.1 | 93% | 0.926 | 79% | 0.788 | S | S | * | * | | | trans | -133.9 | 113 | 142.9 | -74.3 | -163.1 | 176.3 | -175.3 | 0 | 110.3 | | |
| 15 | T | 51.7 | Low | 50.9 | Low | 140 Ų | 140 | 163.5 Ų | 163.5 | 86% | 0.859 | 79% | 0.794 | S | S | * | * | | | trans | -82.1 | 151.1 | 170.4 | 40.8 | 0 | 0 | 0 | 0 | 110.7 | | |
| 16 | S | 51.7 | Low | 50.8 | Low | 124 Ų | 124 | 160.7 Ų | 160.7 | 87% | 0.867 | 80% | 0.796 | S | S | * | * | | | trans | -135.8 | 90.3 | 171.3 | 57.3 | 0 | 0 | 0 | 0 | 110.8 | | |
| 17 | K | 49.2 | Very low | 49.9 | Very low | 198 Ų | 198 | 156.5 Ų | 156.5 | 86% | 0.861 | 78% | 0.779 | S | S | * | * | | | trans | -90.3 | 117.5 | 166.4 | -89.2 | -172.4 | 172.7 | -176.9 | 0 | 110.1 | | |
| 18 | K | 45.8 | Very low | 49.4 | Very low | 201 Ų | 201 | 156.9 Ų | 156.9 | 87% | 0.874 | 78% | 0.781 | S | S | * | * | | | trans | -140.4 | 123.4 | 139.2 | -71.4 | -158.8 | 174.7 | -168 | 0 | 105.4 | | |
| 19 | K | 48 | Very low | 49 | Very low | 152 Ų | 152 | 156 Ų | 156 | 66% | 0.661 | 78% | 0.775 | S | S | * | * | | | cis | 83.8 | 132.6 | 25.1 | -129.5 | -69.8 | -177 | -175 | 0 | 110.9 | E21 | K19-E21 IonicContact NZ-OE1 3.71Š|
| 20 | D | 40.1 | Very low | 47.9 | Very low | 112 Ų | 112 | 153.4 Ų | 153.4 | 60% | 0.599 | 78% | 0.776 | S | S | * | * | | | trans | 79 | 137.3 | 172 | -46.9 | -44.7 | 0 | 0 | 0 | 116.6 | | |
| 21 | E | 41.7 | Very low | 47.1 | Very low | 153 Ų | 153 | 147.6 Ų | 147.6 | 72% | 0.715 | 77% | 0.772 | S | S | * | * | | | cis | -165.7 | -177.7 | -18.8 | -128.2 | 160.6 | -155 | 0 | 0 | 111.1 | K19 | K19-E21 IonicContact NZ-OE1 3.71Š|
| 22 | L | 43.8 | Very low | 46.1 | Very low | 171 Ų | 171 | 150.2 Ų | 150.2 | 90% | 0.895 | 78% | 0.777 | S | S | * | * | | | trans | 73.1 | 147.6 | 177 | -48.1 | 173.7 | 0 | 0 | 0 | 115.9 | | |
| 23 | S | 47.9 | Very low | 45.4 | Very low | 110 Ų | 110 | 144 Ų | 144 | 77% | 0.769 | 77% | 0.774 | S | S | * | * | | | cis | -137.3 | 139.5 | 6.5 | 57.5 | 0 | 0 | 0 | 0 | 113.3 | | |
| 24 | D | 39.2 | Very low | 44.9 | Very low | 160 Ų | 160 | 146.2 Ų | 146.2 | 86% | 0.856 | 79% | 0.785 | S | S | * | * | | | trans | -68.8 | 147.9 | 165 | -80.3 | -63.6 | 0 | 0 | 0 | 112.7 | | |
| 25 | Y | 38.6 | Very low | 44.2 | Very low | 195 Ų | 195 | 140.6 Ų | 140.6 | 77% | 0.765 | 77% | 0.773 | S | S | * | * | | | trans | -130.1 | 114.8 | 144.8 | 179.5 | -90.7 | 0 | 0 | 0 | 108 | E27 | Y25-E27 HydrophobicContact CE1-CB 4.12Å; Y25-E27 PolarHBondContact OH-OE2 3.1Å; Y25-E27 VanDerWaalsContact OH-OE2 3.1Å |
| 26 | A | 43.2 | Very low | 43.7 | Very low | 87 Ų | 87 | 139.7 Ų | 139.7 | 72% | 0.719 | 77% | 0.771 | S | S | * | * | | | trans | -107.9 | 124.4 | -171.2 | 0 | 0 | 0 | 0 | 0 | 111.8 | | |
| 27 | E | 40.4 | Very low | 43.3 | Very low | 116 Ų | 116 | 140.4 Ų | 140.4 | 54% | 0.542 | 77% | 0.765 | S | S | . | * | | | trans | -147.7 | 100.6 | 166.6 | -169.5 | 142.2 | -142.9 | 0 | 0 | 113 | Y25 | Y25-E27 HydrophobicContact CE1-CB 4.12Å; Y25-E27 PolarHBondContact OH-OE2 3.1Å; Y25-E27 VanDerWaalsContact OH-OE2 3.1Å |
| 28 | K | 49.1 | Very low | 43.3 | Very low | 178 Ų | 178 | 135.9 Ų | 135.9 | 77% | 0.774 | 76% | 0.758 | S | S | * | * | | | trans | 55.5 | 140.8 | 138.4 | -60.2 | 166.3 | -157.5 | 158.2 | 0 | 118.3 | | |
| 29 | S | 44.6 | Very low | 43.7 | Very low | 98 Ų | 98 | 131.9 Ų | 131.9 | 69% | 0.685 | 76% | 0.755 | S | S | * | * | | | cis | -165.6 | 166.5 | 10.8 | 47.7 | 0 | 0 | 0 | 0 | 111.6 | | |
| 30 | T | 43.1 | Very low | 43.7 | Very low | 141 Ų | 141 | 132.1 Ų | 132.1 | 87% | 0.865 | 76% | 0.759 | S | S | * | * | | | trans | 59.7 | 133.9 | 157.1 | 45.5 | 0 | 0 | 0 | 0 | 118.9 | | |
| 31 | G | 39.8 | Very low | 44.2 | Very low | 74 Ų | 74 | 133.3 Ų | 133.3 | 76% | 0.763 | 77% | 0.765 | S | S | * | * | | | cis | -177.4 | -166.6 | 2.1 | 0 | 0 | 0 | 0 | 0 | 113.1 | | |
| 32 | K | 44.5 | Very low | 44.8 | Very low | 219 Ų | 219 | 134.3 Ų | 134.3 | 95% | 0.952 | 77% | 0.768 | S | S | * | * | | | trans | -47.7 | 155 | 173.3 | -48.6 | -77 | -172.7 | 165.3 | 0 | 111.3 | | |
| 33 | G | 40.9 | Very low | 45.3 | Very low | 65 Ų | 65 | 134.8 Ų | 134.8 | 67% | 0.67 | 76% | 0.762 | S | S | * | * | | | cis | 146.3 | 168.4 | 16.7 | 0 | 0 | 0 | 0 | 0 | 108.7 | | |
| 34 | D | 39.3 | Very low | 45.5 | Very low | 163 Ų | 163 | 134.6 Ų | 134.6 | 87% | 0.872 | 76% | 0.761 | S | S | * | * | | | trans | 60.9 | 142.7 | -171.1 | -65.9 | -33.5 | 0 | 0 | 0 | 115.9 | | |
| 35 | S | 45.3 | Very low | 46.2 | Very low | 95 Ų | 95 | 136.7 Ų | 136.7 | 66% | 0.664 | 76% | 0.763 | S | S | * | * | | | cis | 93.6 | 141.5 | 19.5 | -162.6 | 0 | 0 | 0 | 0 | 115.3 | | |
| 36 | C | 41.4 | Very low | 46.7 | Very low | 121 Ų | 121 | 135.7 Ų | 135.7 | 82% | 0.818 | 77% | 0.77 | S | S | * | * | | | trans | 66.1 | 154.7 | 174.9 | -62.5 | 0 | 0 | 0 | 0 | 116.1 | | |
| 37 | D | 44.3 | Very low | 46.5 | Very low | 139 Ų | 139 | 135.3 Ų | 135.3 | 74% | 0.743 | 78% | 0.775 | S | S | * | * | | | cis | -156.6 | 173.4 | -27.5 | -172.5 | 15.4 | 0 | 0 | 0 | 107.9 | | |
| 38 | S | 48.6 | Very low | 46.7 | Very low | 104 Ų | 104 | 134.7 Ų | 134.7 | 73% | 0.727 | 79% | 0.79 | S | S | * | * | | | trans | -50.4 | 142.1 | 176.6 | -44.5 | 0 | 0 | 0 | 0 | 114.9 | | |
| 39 | S | 54.5 | Low | 46.4 | Very low | 116 Ų | 116 | 137.8 Ų | 137.8 | 81% | 0.811 | 80% | 0.798 | S | S | * | * | | | trans | -152.1 | 127.4 | 148.2 | 51.1 | 0 | 0 | 0 | 0 | 112 | | |
| 40 | E | 47.7 | Very low | 46.4 | Very low | 157 Ų | 157 | 136.2 Ų | 136.2 | 73% | 0.734 | 80% | 0.797 | S | S | * | * | | | trans | -77.8 | 139.4 | 153.8 | -74.4 | -171.1 | 92.5 | 0 | 0 | 108.4 | K42 | E40-K42 IonicContact OE1-NZ 2.73Å; E40-K42 PolarHBondContact OE1-NZ 3.14Å |
| 41 | D | 49.8 | Very low | 47.1 | Very low | 137 Ų | 137 | 141.2 Ų | 141.2 | 73% | 0.733 | 80% | 0.8 | S | S | * | * | | | trans | -133 | 109.6 | 150.4 | -170.5 | 0.7 | 0 | 0 | 0 | 109.8 | | |
| 42 | K | 54.2 | Low | 47.5 | Very low | 175 Ų | 175 | 144.8 Ų | 144.8 | 76% | 0.761 | 80% | 0.797 | S | S | * | * | | | trans | -95.8 | 89 | 173.9 | -79.2 | -178.8 | 175.1 | 125.9 | 0 | 109.5 | E40 | E40-K42 IonicContact OE1-NZ 2.73Å; E40-K42 PolarHBondContact OE1-NZ 3.14Å |
| 43 | K | 54 | Low | 48 | Very low | 181 Ų | 181 | 141.8 Ų | 141.8 | 79% | 0.787 | 78% | 0.784 | S | S | * | * | | | trans | -114 | 97.9 | 173.8 | -149.4 | 161 | -161 | 157.5 | 0 | 113 | | |
| 44 | S | 52.2 | Low | 48.4 | Very low | 106 Ų | 106 | 147 Ų | 147 | 74% | 0.741 | 79% | 0.788 | S | S | * | * | | | trans | -68.5 | 143.1 | 170.4 | 53.5 | 0 | 0 | 0 | 0 | 111.6 | | |
| 45 | K | 54.8 | Low | 49.2 | Very low | 204 Ų | 204 | 149.8 Ų | 149.8 | 89% | 0.887 | 79% | 0.787 | S | S | * | * | | | trans | -159.7 | 122.2 | 150.9 | -116.4 | 170.2 | -174.4 | -177.6 | 0 | 111 | | |
| 46 | N | 49.2 | Very low | 48.8 | Very low | 173 Ų | 173 | 151.1 Ų | 151.1 | 93% | 0.925 | 79% | 0.794 | S | S | * | * | | | trans | -77 | 135.5 | 172.4 | -60.4 | -35.9 | 0 | 0 | 0 | 109.3 | | |
| 47 | G | 38 | Very low | 49.3 | Very low | 79 Ų | 79 | 155.4 Ų | 155.4 | 81% | 0.814 | 80% | 0.799 | S | S | * | * | | | trans | 176.9 | 108.5 | 176.5 | 0 | 0 | 0 | 0 | 0 | 111 | | |
| 48 | A | 45.7 | Very low | 49.5 | Very low | 104 Ų | 104 | 156.7 Ų | 156.7 | 86% | 0.86 | 81% | 0.805 | S | S | * | * | | | trans | -94.6 | 129.8 | -170.2 | 0 | 0 | 0 | 0 | 0 | 113 | | |
| 49 | Y | 43.2 | Very low | 49.5 | Very low | 243 Ų | 243 | 160 Ų | 160 | 95% | 0.953 | 81% | 0.814 | S | S | * | * | | | trans | -154.5 | 165.1 | 151.9 | -145.5 | -100.9 | 0 | 0 | 0 | 111.4 | | |
| 50 | G | 44.4 | Very low | 48.8 | Very low | 64 Ų | 64 | 158.1 Ų | 158.1 | 66% | 0.66 | 81% | 0.813 | S | S | * | * | | | trans | 88.8 | 92 | 170.8 | 0 | 0 | 0 | 0 | 0 | 115.2 | | |
| 51 | R | 56.7 | Low | 49.3 | Very low | 247 Ų | 247 | 159.7 Ų | 159.7 | 93% | 0.932 | 82% | 0.817 | S | S | * | * | | | trans | -74.9 | 128 | 154.3 | -52.2 | 172.9 | -172.7 | 173.7 | 1.8 | 106.8 | | |
| 52 | E | 49.2 | Very low | 49.1 | Very low | 148 Ų | 148 | 158.7 Ų | 158.7 | 69% | 0.692 | 82% | 0.82 | S | S | * | * | | | trans | -176 | 125.2 | 130.4 | -102.1 | -166.7 | 141.8 | 0 | 0 | 116.7 | | |
| 53 | K | 54.7 | Low | 48.9 | Very low | 157 Ų | 157 | 155.4 Ų | 155.4 | 68% | 0.683 | 82% | 0.82 | S | S | * | * | | | | 31.4 | 96.1 | 123.8 | -56.6 | 175.5 | -157.4 | 153.9 | 0 | 118.7 | | |
| 54 | K | 50.3 | Low | 48.4 | Very low | 174 Ų | 174 | 158 Ų | 158 | 76% | 0.757 | 83% | 0.825 | S | S | * | * | | | | 167.5 | 116.8 | 97 | -89 | 149.7 | -173.8 | 169.9 | 0 | 114.7 | | |
| 55 | R | 54.1 | Low | 48.1 | Very low | 222 Ų | 222 | 161.5 Ų | 161.5 | 84% | 0.838 | 83% | 0.826 | S | S | * | * | | | trans | 50.2 | 84.2 | 138.6 | -52.9 | -174.2 | -58.9 | -167.9 | 2.2 | 117.8 | K57 | R55-K57 PolarHBondContact O-N 3.38Š|
| 56 | C | 37 | Very low | 47.7 | Very low | 122 Ų | 122 | 162.2 Ų | 162.2 | 82% | 0.824 | 82% | 0.824 | S | S | * | * | | | trans | -57.5 | 132.6 | 149.9 | -59.1 | 0 | 0 | 0 | 0 | 109.5 | | |
| 57 | K | 52.5 | Low | 47.8 | Very low | 212 Ų | 212 | 161.9 Ų | 161.9 | 92% | 0.922 | 82% | 0.816 | S | S | * | * | | | trans | -91.1 | 94.9 | 166.6 | -79.7 | -171.5 | 177.2 | -178.4 | 0 | 108.9 | R55 | R55-K57 PolarHBondContact O-N 3.38Š|
| 58 | L | 48 | Very low | 48.4 | Very low | 165 Ų | 165 | 164.2 Ų | 164.2 | 86% | 0.864 | 81% | 0.81 | S | S | * | * | | | trans | -119.3 | 125.1 | 163.7 | -68.2 | 176.4 | 0 | 0 | 0 | 108.8 | | |
| 59 | L | 49.3 | Very low | 48.1 | Very low | 175 Ų | 175 | 164.7 Ų | 164.7 | 92% | 0.916 | 81% | 0.806 | S | S | * | * | | | trans | -83.9 | 132.5 | 174.3 | -82.9 | 154.3 | 0 | 0 | 0 | 108.9 | | |
| 60 | G | 39.3 | Very low | 48.2 | Very low | 76 Ų | 76 | 158.8 Ų | 158.8 | 78% | 0.784 | 80% | 0.8 | S | S | * | * | | | trans | -158.5 | 89.9 | 176.7 | 0 | 0 | 0 | 0 | 0 | 110.7 | | |
| 61 | K | 59.6 | Low | 48.2 | Very low | 190 Ų | 190 | 160.9 Ų | 160.9 | 83% | 0.826 | 81% | 0.805 | S | S | * | * | | | trans | -87.8 | 121.5 | 176.1 | -67.1 | 177.4 | -179.1 | 173.7 | 0 | 109.8 | | |
| 62 | S | 44.3 | Very low | 47.7 | Very low | 115 Ų | 115 | 154.3 Ų | 154.3 | 80% | 0.804 | 80% | 0.796 | S | S | * | * | | | trans | -133.2 | 130.9 | 150.8 | 59.4 | 0 | 0 | 0 | 0 | 107.4 | | |
| 63 | S | 51 | Low | 47.8 | Very low | 107 Ų | 107 | 154 Ų | 154 | 75% | 0.748 | 80% | 0.8 | S | S | * | * | | | cis | 72.6 | 79.3 | 27.2 | -157.8 | 0 | 0 | 0 | 0 | 114.4 | | |
| 64 | R | 42.2 | Very low | 47.4 | Very low | 236 Ų | 236 | 151.9 Ų | 151.9 | 89% | 0.891 | 80% | 0.8 | S | S | * | * | | | | -165 | 122.2 | 115.4 | -105 | 167.9 | -175.8 | 179.5 | 2.8 | 113.8 | | |
| 65 | K | 46 | Very low | 47.2 | Very low | 178 Ų | 178 | 152.6 Ų | 152.6 | 77% | 0.774 | 81% | 0.806 | S | S | * | * | | | trans | 41.1 | 99.6 | 130.7 | -168.6 | 173.7 | -177 | 174.3 | 0 | 117.5 | | |
| 66 | R | 48 | Very low | 47.1 | Very low | 220 Ų | 220 | 150.3 Ų | 150.3 | 83% | 0.83 | 80% | 0.802 | S | S | * | * | | | trans | -112.6 | 145.8 | 134 | -74.3 | -163.2 | 168.4 | -151.2 | -2.2 | 109.8 | D68 | R66-D68 VanDerWaalsContact CB-OD2 3.32Å; R66-D68 WeakPolarHBondContact CB-OD2 3.23Å |
| 67 | Q | 50.7 | Low | 47.3 | Very low | 166 Ų | 166 | 154.5 Ų | 154.5 | 78% | 0.776 | 80% | 0.802 | S | S | * | * | | | trans | -113 | 80.2 | 175.9 | 179.6 | -178.3 | -20.1 | 0 | 0 | 106.6 | | |
| 68 | D | 50.1 | Low | 47.1 | Very low | 127 Ų | 127 | 150 Ų | 150 | 68% | 0.679 | 80% | 0.798 | S | S | * | * | | | trans | -97.9 | 141.4 | 175 | -64.8 | -58.6 | 0 | 0 | 0 | 109 | R66 | R66-D68 VanDerWaalsContact CB-OD2 3.32Å; R66-D68 WeakPolarHBondContact CB-OD2 3.23Å |
| 69 | C | 40.4 | Very low | 47.1 | Very low | 114 Ų | 114 | 150.1 Ų | 150.1 | 77% | 0.77 | 80% | 0.796 | S | S | * | * | | | trans | -90 | 150.9 | -162.7 | -62.9 | 0 | 0 | 0 | 0 | 114.2 | | |
| 70 | S | 43.6 | Very low | 47.1 | Very low | 120 Ų | 120 | 150.3 Ų | 150.3 | 84% | 0.839 | 79% | 0.789 | S | S | * | * | | | trans | 115.5 | 161.5 | 150 | -49.2 | 0 | 0 | 0 | 0 | 117.5 | | |
| 71 | S | 46.3 | Very low | 47.5 | Very low | 107 Ų | 107 | 153.2 Ų | 153.2 | 75% | 0.748 | 78% | 0.782 | S | S | * | * | | | trans | 78.9 | 83.6 | 163.8 | -163.1 | 0 | 0 | 0 | 0 | 119.1 | | |
| 72 | S | 45.6 | Very low | 46.7 | Very low | 109 Ų | 109 | 151.9 Ų | 151.9 | 76% | 0.762 | 78% | 0.784 | S | S | * | * | | | | 47.2 | 98.1 | 124.2 | -51 | 0 | 0 | 0 | 0 | 119.6 | T74 | S72-T74 PolarHBondContact O-N 3.02Š|
| 73 | D | 51.2 | Low | 47 | Very low | 142 Ų | 142 | 149.8 Ų | 149.8 | 76% | 0.759 | 78% | 0.781 | S | S | * | * | | | trans | -50.9 | 126 | 143.9 | 164.2 | 34.6 | 0 | 0 | 0 | 111.5 | | |
| 74 | T | 46.7 | Very low | 46.7 | Very low | 112 Ų | 112 | 150.3 Ų | 150.3 | 69% | 0.687 | 78% | 0.783 | S | S | * | * | | | trans | -176.7 | 129.4 | 131.8 | 17.3 | 0 | 0 | 0 | 0 | 111.3 | S72 | S72-T74 PolarHBondContact O-N 3.02Š|
| 75 | E | 45.3 | Very low | 47.3 | Very low | 190 Ų | 190 | 145.5 Ų | 145.5 | 89% | 0.888 | 78% | 0.775 | S | S | * | * | | | trans | -66.2 | 155 | -179.8 | -58.7 | 178.6 | 144.4 | 0 | 0 | 112.8 | | |
| 76 | K | 51.9 | Low | 47.8 | Very low | 174 Ų | 174 | 141.3 Ų | 141.3 | 76% | 0.757 | 77% | 0.768 | S | S | * | * | | | trans | -112.8 | 95.7 | -174.4 | -71.9 | -66.3 | -176.3 | -173.4 | 0 | 112.7 | | |
| 77 | Y | 40.8 | Very low | 48.1 | Very low | 210 Ų | 210 | 134 Ų | 134 | 82% | 0.824 | 75% | 0.75 | S | S | * | * | | | trans | 66.5 | 143.3 | 164.5 | -65 | -97.6 | 0 | 0 | 0 | 114.4 | | |
| 78 | S | 48.8 | Very low | 48.3 | Very low | 118 Ų | 118 | 129.9 Ų | 129.9 | 83% | 0.825 | 73% | 0.734 | S | S | * | * | | | cis | -140.9 | 156.1 | 36.8 | -64 | 0 | 0 | 0 | 0 | 114.7 | | |
| 79 | M | 48.6 | Very low | 48.6 | Very low | 167 Ų | 167 | 132.1 Ų | 132.1 | 82% | 0.823 | 74% | 0.737 | S | S | * | * | | | trans | -81.5 | 130.8 | 175.8 | -84 | -83.2 | -140.8 | 0 | 0 | 112.7 | | |
| 80 | K | 48.3 | Very low | 49.3 | Very low | 178 Ų | 178 | 135.4 Ų | 135.4 | 77% | 0.774 | 73% | 0.734 | S | S | * | * | | | | -149.1 | 106.9 | 120.9 | -79.7 | -46.9 | -164.3 | 168 | 0 | 107 | | |
| 81 | E | 48.8 | Very low | 49.9 | Very low | 137 Ų | 137 | 134.4 Ų | 134.4 | 64% | 0.64 | 72% | 0.719 | S | S | * | * | | | | 77.9 | 78.9 | 75.4 | -171.1 | 165.8 | -150.4 | 0 | 0 | 111.7 | | |
| 82 | D | 42.4 | Very low | 50.5 | Low | 163 Ų | 163 | 135 Ų | 135 | 87% | 0.872 | 71% | 0.707 | S | S | * | * | | | trans | -165.3 | 157.7 | 132 | -119.5 | -34.9 | 0 | 0 | 0 | 114.5 | C84 | D82-C84 PolarHBondContact O-N 3.17Š|
| 83 | G | 50.5 | Low | 51.2 | Low | 71 Ų | 71 | 139.4 Ų | 139.4 | 73% | 0.732 | 71% | 0.708 | S | S | * | * | | | trans | 76.7 | -1.3 | 148.1 | 0 | 0 | 0 | 0 | 0 | 123.2 | N85 | G83-N85 PolarHBondContact O-N 3.21Š|
| 84 | C | 44.4 | Very low | 51.6 | Low | 117 Ų | 117 | 137.4 Ų | 137.4 | 79% | 0.791 | 70% | 0.696 | S | S | * | * | | | trans | -91.4 | 106.2 | -176.4 | -164 | 0 | 0 | 0 | 0 | 114.8 | D82 S86 | D82-C84 PolarHBondContact O-N 3.17Å; C84-S86 PolarHBondContact O-N 3.08Å |
| 85 | N | 55.3 | Low | 52.1 | Low | 136 Ų | 136 | 136 Ų | 136 | 73% | 0.727 | 68% | 0.681 | S | S | * | * | | | trans | -61.3 | 98.7 | -176 | -86.3 | -47.5 | 0 | 0 | 0 | 114.9 | G83 S87 | G83-N85 PolarHBondContact O-N 3.21Å; N85-S87 PolarHBondContact O-N 2.99Å |
| 86 | S | 55.9 | Low | 52.7 | Low | 90 Ų | 90 | 131.6 Ų | 131.6 | 63% | 0.629 | 66% | 0.663 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -75.6 | 1.7 | -178.2 | -157 | 0 | 0 | 0 | 0 | 115.2 | C84 | C84-S86 PolarHBondContact O-N 3.08Š|
| 87 | S | 54.5 | Low | 53 | Low | 65 Ų | 65 | 131.9 Ų | 131.9 | 46% | 0.455 | 66% | 0.66 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -68 | -40 | 176.3 | 50.8 | 0 | 0 | 0 | 0 | 112.7 | N85 K89 R90 L91 | N85-S87 PolarHBondContact O-N 2.99Å; S87-K89 VanDerWaalsContact C-N 3.31Å; S87-K89 PolarHBondContact O-N 3.45Å; S87-R90 WeakPolarHBondContact O-CA 2.95Å; S87-R90 WeakPolarHBondContact O-CB 3.22Å; S87-R90 PolarHBondContact O-N 3.28Å; S87-L91 PolarHBondContact O-N 3.5Å |
| 88 | D | 54.2 | Low | 53.8 | Low | 80 Ų | 80 | 127.1 Ų | 127.1 | 43% | 0.428 | 65% | 0.645 | S | S | . | * | H | α-helix | trans | -67.8 | -30.3 | -166.2 | -149.8 | 42.6 | 0 | 0 | 0 | 113.4 | R90 K92 | D88-R90 VanDerWaalsContact C-N 3.3Å; D88-R90 PolarHBondContact O-N 3.16Å; D88-K92 IonicContact OD2-NZ 2.8Å; D88-K92 PolarHBondContact OD2-NZ 2.99Å |
| 89 | K | 57.5 | Low | 54.3 | Low | 174 Ų | 174 | 129.6 Ų | 129.6 | 76% | 0.757 | 64% | 0.636 | S | S | * | * | H | α-helix | trans | -73 | -20.6 | 174 | -64.2 | 177.4 | -176.8 | 173.6 | 0 | 112.7 | S87 | S87-K89 VanDerWaalsContact C-N 3.31Å; S87-K89 PolarHBondContact O-N 3.45Å |
| 90 | R | 55.8 | Low | 54.8 | Low | 183 Ų | 183 | 130 Ų | 130 | 69% | 0.691 | 63% | 0.628 | S | S | * | * | H | α-helix | trans | -92.6 | -39.5 | 177.1 | -66.6 | -178.3 | 65.6 | 162.6 | -2.2 | 112.2 | S87 D88 K92 R93 I94 | S87-R90 WeakPolarHBondContact O-CA 2.95Å; S87-R90 WeakPolarHBondContact O-CB 3.22Å; S87-R90 PolarHBondContact O-N 3.28Å; D88-R90 VanDerWaalsContact C-N 3.3Å; D88-R90 PolarHBondContact O-N 3.16Å; R90-K92 PolarHBondContact O-N 2.86Å; R90-R93 PolarHBondContact O-N 3.18Å; R90-I94 PolarHBondContact O-N 2.9Å |
| 91 | L | 55.1 | Low | 55.3 | Low | 100 Ų | 100 | 126.6 Ų | 126.6 | 52% | 0.524 | 62% | 0.619 | S | S | . | * | H | α-helix | trans | -52.8 | -52.3 | 178 | -75.3 | 168.9 | 0 | 0 | 0 | 111.9 | S87 R93 I94 E95 | S87-L91 PolarHBondContact O-N 3.5Å; L91-R93 PolarHBondContact O-N 3.28Å; L91-R93 VanDerWaalsContact O-N 3.17Å; L91-I94 PolarHBondContact O-N 3.44Å; L91-E95 PolarHBondContact O-N 3Å |
| 92 | K | 59.9 | Low | 55.8 | Low | 118 Ų | 118 | 126.9 Ų | 126.9 | 51% | 0.513 | 62% | 0.624 | S | S | . | * | H | α-helix | trans | -59.7 | -30.1 | -178 | -67.4 | 166 | -177 | 156.2 | 0 | 113.5 | D88 R90 L96 | D88-K92 IonicContact OD2-NZ 2.8Å; D88-K92 PolarHBondContact OD2-NZ 2.99Å; R90-K92 PolarHBondContact O-N 2.86Å; K92-L96 WeakPolarHBondContact O-CB 3.4Å; K92-L96 WeakPolarHBondContact O-CD1 3.47Å; K92-L96 VanDerWaalsContact O-CG 3.29Å; K92-L96 WeakPolarHBondContact O-CG 3.34Å; K92-L96 PolarHBondContact O-N 2.91Å |
| 93 | R | 59.2 | Low | 56.7 | Low | 203 Ų | 203 | 123.9 Ų | 123.9 | 77% | 0.766 | 62% | 0.616 | S | S | * | * | H | α-helix | trans | -75.7 | -33.2 | 174.7 | -173.9 | 180 | -69.8 | -179.6 | -1 | 112.3 | R90 L91 R97 | R90-R93 PolarHBondContact O-N 3.18Å; L91-R93 PolarHBondContact O-N 3.28Å; L91-R93 VanDerWaalsContact O-N 3.17Å; R93-R97 WeakPolarHBondContact O-CB 3.43Å; R93-R97 PolarHBondContact O-N 3.41Å |
| 94 | I | 60.2 | Low | 57.1 | Low | 99 Ų | 99 | 124.7 Ų | 124.7 | 51% | 0.508 | 61% | 0.61 | S | S | . | * | H | α-helix | trans | -76.9 | -50.3 | -179.8 | -64.7 | 170.3 | 0 | 0 | 0 | 109.8 | R90 L91 L96 R97 E98 | R90-I94 PolarHBondContact O-N 2.9Å; L91-I94 PolarHBondContact O-N 3.44Å; I94-L96 VanDerWaalsContact C-N 3.33Å; I94-L96 PolarHBondContact O-N 3.4Å; I94-R97 CarbonylContact O-C 3.56Å; I94-R97 WeakPolarHBondContact O-CA 3.47Å; I94-R97 WeakPolarHBondContact O-CB 3.26Å; I94-R97 PolarHBondContact O-N 2.63Å; I94-E98 WeakPolarHBondContact O-CB 3.48Å; I94-E98 PolarHBondContact O-N 3.3Å |
| 95 | E | 57.5 | Low | 57.8 | Low | 82 Ų | 82 | 128.4 Ų | 128.4 | 38% | 0.383 | 61% | 0.613 | S | S | . | * | H | α-helix | trans | -55.8 | -44.2 | 179.5 | -171.4 | -170.6 | 179.8 | 0 | 0 | 112.4 | L91 R97 E98 R99 | L91-E95 PolarHBondContact O-N 3Å; E95-R97 VanDerWaalsContact C-N 3.3Å; E95-R97 PolarHBondContact O-N 2.8Å; E95-E98 PolarHBondContact O-N 2.66Å; E95-R99 PolarHBondContact O-N 3.04Å; E95-R99 IonicContact OE1-CZ 3.16Å; E95-R99 IonicContact OE1-NH1 2.65Å; E95-R99 PolarHBondContact OE1-NH1 3.41Å; E95-R99 IonicContact OE1-NH2 2.89Å; E95-R99 PolarHBondContact OE1-NH2 3.09Å |
| 96 | L | 56.3 | Low | 58.1 | Low | 98 Ų | 98 | 133.7 Ų | 133.7 | 51% | 0.513 | 62% | 0.623 | S | S | . | * | H | α-helix | trans | -71.3 | -20 | 176.4 | -68.2 | 176.4 | 0 | 0 | 0 | 113.7 | K92 I94 R100 | K92-L96 WeakPolarHBondContact O-CB 3.4Å; K92-L96 WeakPolarHBondContact O-CD1 3.47Å; K92-L96 VanDerWaalsContact O-CG 3.29Å; K92-L96 WeakPolarHBondContact O-CG 3.34Å; K92-L96 PolarHBondContact O-N 2.91Å; I94-L96 VanDerWaalsContact C-N 3.33Å; I94-L96 PolarHBondContact O-N 3.4Å; L96-R100 PolarHBondContact O-NH1 3.05Å |
| 97 | R | 58.5 | Low | 58.1 | Low | 181 Ų | 181 | 136 Ų | 136 | 68% | 0.683 | 63% | 0.628 | S | S | * | * | H | α-helix | trans | -84.1 | -40.3 | 172.4 | -167.3 | 177.5 | -173.1 | -173.1 | 2.1 | 110.7 | R93 I94 E95 R100 N101 | R93-R97 WeakPolarHBondContact O-CB 3.43Å; R93-R97 PolarHBondContact O-N 3.41Å; I94-R97 CarbonylContact O-C 3.56Å; I94-R97 WeakPolarHBondContact O-CA 3.47Å; I94-R97 WeakPolarHBondContact O-CB 3.26Å; I94-R97 PolarHBondContact O-N 2.63Å; E95-R97 VanDerWaalsContact C-N 3.3Å; E95-R97 PolarHBondContact O-N 2.8Å; R97-R100 PolarHBondContact O-N 3.44Å; R97-N101 PolarHBondContact O-N 3.29Å; R97-N101 PolarHBondContact O-ND2 3.17Å |
| 98 | E | 57.3 | Low | 57.6 | Low | 109 Ų | 109 | 140 Ų | 140 | 51% | 0.509 | 65% | 0.65 | S | S | . | * | H | α-helix | trans | -61.6 | -48.4 | 177.7 | -172.6 | 176.1 | 173.5 | 0 | 0 | 112 | I94 E95 R100 N101 L102 | I94-E98 WeakPolarHBondContact O-CB 3.48Å; I94-E98 PolarHBondContact O-N 3.3Å; E95-E98 PolarHBondContact O-N 2.66Å; E98-R100 PolarHBondContact O-N 3.37Å; E98-N101 PolarHBondContact O-N 3.31Å; E98-L102 PolarHBondContact O-N 3.46Å |
| 99 | R | 60.2 | Low | 57.7 | Low | 170 Ų | 170 | 145 Ų | 145 | 64% | 0.642 | 67% | 0.668 | S | S | * | * | H | α-helix | trans | -60.5 | -16.7 | 175.1 | -75.7 | -164.3 | 177.9 | 107.5 | 14.1 | 114.2 | E95 | E95-R99 PolarHBondContact O-N 3.04Å; E95-R99 IonicContact OE1-CZ 3.16Å; E95-R99 IonicContact OE1-NH1 2.65Å; E95-R99 PolarHBondContact OE1-NH1 3.41Å; E95-R99 IonicContact OE1-NH2 2.89Å; E95-R99 PolarHBondContact OE1-NH2 3.09Å |
| 100 | R | 58.1 | Low | 57.4 | Low | 175 Ų | 175 | 145.1 Ų | 145.1 | 66% | 0.66 | 67% | 0.671 | S | S | * | * | H | α-helix | trans | -91.3 | -18.9 | 171.9 | -66.7 | -175.4 | -177.8 | 101.4 | -14 | 114 | L96 R97 E98 S103 | L96-R100 PolarHBondContact O-NH1 3.05Å; R97-R100 PolarHBondContact O-N 3.44Å; E98-R100 PolarHBondContact O-N 3.37Å; R100-S103 PolarHBondContact O-OG 3.41Å |
| 101 | N | 58.9 | Low | 57 | Low | 107 Ų | 107 | 143.4 Ų | 143.4 | 57% | 0.572 | 67% | 0.674 | S | S | * | * | H | α-helix | trans | -86.7 | -22.1 | -177.2 | -71.3 | -21.2 | 0 | 0 | 0 | 113.2 | R97 E98 | R97-N101 PolarHBondContact O-N 3.29Å; R97-N101 PolarHBondContact O-ND2 3.17Å; E98-N101 PolarHBondContact O-N 3.31Å |
| 102 | L | 59.8 | Low | 56.5 | Low | 144 Ų | 144 | 147.1 Ų | 147.1 | 75% | 0.754 | 69% | 0.689 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -81.8 | -14.1 | -178.6 | -62.7 | 179 | 0 | 0 | 0 | 114.5 | E98 | E98-L102 PolarHBondContact O-N 3.46Š|
| 103 | S | 61.3 | Low | 55.7 | Low | 99 Ų | 99 | 147.5 Ų | 147.5 | 69% | 0.692 | 71% | 0.706 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -87.3 | -8.5 | 178 | 53.5 | 0 | 0 | 0 | 0 | 114.4 | R100 | R100-S103 PolarHBondContact O-OG 3.41Š|
| 104 | S | 58.3 | Low | 55.1 | Low | 89 Ų | 89 | 141.1 Ų | 141.1 | 62% | 0.622 | 70% | 0.704 | S | S | * | * | | | trans | -110.3 | 51.6 | -172.1 | -171.1 | 0 | 0 | 0 | 0 | 114.2 | | |
| 105 | K | 60.7 | Low | 54.3 | Low | 194 Ų | 194 | 141.5 Ų | 141.5 | 84% | 0.843 | 72% | 0.715 | S | S | * | * | | | trans | -129.3 | 71.3 | 167.8 | -79.4 | -165.3 | 173.4 | -174.6 | 0 | 112.8 | | |
| 106 | R | 60.1 | Low | 53.4 | Low | 247 Ų | 247 | 142.8 Ų | 142.8 | 93% | 0.932 | 73% | 0.733 | S | S | * | * | | | trans | -144.2 | 40.3 | 172.2 | -69.6 | -164 | -173 | 135 | 0.3 | 114.8 | | |
| 107 | N | 56.2 | Low | 52.9 | Low | 140 Ų | 140 | 144.1 Ų | 144.1 | 75% | 0.749 | 75% | 0.751 | S | S | * | * | | | trans | -163.7 | 65.1 | 173.3 | 56.7 | -21.5 | 0 | 0 | 0 | 114.9 | | |
| 108 | T | 44.4 | Very low | 52.4 | Low | 148 Ų | 148 | 140.3 Ų | 140.3 | 91% | 0.908 | 75% | 0.752 | S | S | * | * | | | trans | -142.6 | 144.3 | 158 | -1.1 | 0 | 0 | 0 | 0 | 111.4 | | |
| 109 | K | 55.8 | Low | 52.1 | Low | 185 Ų | 185 | 141.8 Ų | 141.8 | 80% | 0.804 | 76% | 0.763 | S | S | * | * | | | trans | -103.8 | 164.1 | 172.1 | -58.5 | 174.1 | -177.6 | 175.1 | 0 | 108.4 | | |
| 110 | E | 51.3 | Low | 51.6 | Low | 177 Ų | 177 | 136.7 Ų | 136.7 | 83% | 0.827 | 76% | 0.758 | S | S | * | * | | | trans | 64.4 | 161.9 | 168.4 | -87.3 | 170.4 | 102.6 | 0 | 0 | 115.2 | | |
| 111 | I | 47.1 | Very low | 51 | Low | 146 Ų | 146 | 136.3 Ų | 136.3 | 75% | 0.749 | 76% | 0.763 | S | S | * | * | | | cis | -119.6 | 167.2 | 5.4 | -64 | 172.9 | 0 | 0 | 0 | 110.5 | | |
| 112 | Q | 46.5 | Very low | 50.1 | Low | 178 Ų | 178 | 138.9 Ų | 138.9 | 83% | 0.832 | 77% | 0.772 | S | S | * | * | | | trans | -58.5 | 153.1 | 175.8 | -58.8 | 153.7 | -34.8 | 0 | 0 | 114.9 | | |
| 113 | S | 42.7 | Very low | 49.2 | Very low | 126 Ų | 126 | 136.8 Ų | 136.8 | 88% | 0.881 | 77% | 0.769 | S | S | * | * | | | trans | -163 | 131.8 | 155.5 | -80 | 0 | 0 | 0 | 0 | 112.1 | | |
| 114 | G | 45.3 | Very low | 48.2 | Very low | 69 Ų | 69 | 137.4 Ų | 137.4 | 71% | 0.711 | 77% | 0.774 | S | S | * | * | | | trans | 74.1 | 94.4 | 151.9 | 0 | 0 | 0 | 0 | 0 | 120.8 | | |
| 115 | S | 43.2 | Very low | 47.5 | Very low | 107 Ų | 107 | 141.2 Ų | 141.2 | 75% | 0.748 | 78% | 0.781 | S | S | * | * | | | trans | 62.9 | 131.6 | 134.7 | -52.5 | 0 | 0 | 0 | 0 | 123.3 | K271 | S115-K271 PolarHBondContact O-NZ 2.98Š|
| 116 | S | 38.7 | Very low | 46.5 | Very low | 110 Ų | 110 | 138.7 Ų | 138.7 | 77% | 0.769 | 78% | 0.777 | S | S | * | * | | | | 178.4 | 158.2 | 109.8 | -83 | 0 | 0 | 0 | 0 | 110.8 | | |
| 117 | S | 47.1 | Very low | 45.9 | Very low | 126 Ų | 126 | 131.9 Ų | 131.9 | 88% | 0.881 | 76% | 0.759 | S | S | * | * | | | trans | -90.3 | -163.3 | -170.4 | 49.1 | 0 | 0 | 0 | 0 | 115.5 | | |
| 118 | S | 47.7 | Very low | 45.5 | Very low | 100 Ų | 100 | 133.2 Ų | 133.2 | 70% | 0.699 | 76% | 0.758 | S | S | * | * | | | trans | -104.4 | -162 | -151.3 | 60.6 | 0 | 0 | 0 | 0 | 116.8 | | |
| 119 | D | 51.4 | Low | 45.7 | Very low | 141 Ų | 141 | 135.6 Ų | 135.6 | 75% | 0.754 | 76% | 0.756 | S | S | * | * | | | trans | 76.5 | 144.7 | 169.3 | -73.3 | 40.6 | 0 | 0 | 0 | 118.7 | | |
| 120 | A | 49.4 | Very low | 45.3 | Very low | 63 Ų | 63 | 136.9 Ų | 136.9 | 52% | 0.521 | 76% | 0.762 | S | S | . | * | | | cis | -165.8 | 169 | -20.8 | 0 | 0 | 0 | 0 | 0 | 108.5 | | |
| 121 | E | 45.4 | Very low | 45.5 | Very low | 167 Ų | 167 | 138.1 Ų | 138.1 | 78% | 0.78 | 76% | 0.764 | S | S | * | * | | | trans | 59.9 | 160.7 | 163.7 | -48.8 | -41.8 | 76.3 | 0 | 0 | 118.9 | | |
| 122 | E | 38.8 | Very low | 45.4 | Very low | 161 Ų | 161 | 139.7 Ų | 139.7 | 75% | 0.752 | 77% | 0.769 | S | S | * | * | | | cis | -165 | 159.6 | -36.3 | -166.7 | -144.5 | 96.2 | 0 | 0 | 107 | | |
| 123 | S | 41.2 | Very low | 45.6 | Very low | 100 Ų | 100 | 141.5 Ų | 141.5 | 70% | 0.699 | 77% | 0.768 | S | S | * | * | | | trans | 64.2 | 154.6 | 153.9 | 148.1 | 0 | 0 | 0 | 0 | 119.9 | | |
| 124 | S | 40.8 | Very low | 45.7 | Very low | 112 Ų | 112 | 141.6 Ų | 141.6 | 78% | 0.783 | 76% | 0.763 | S | S | * | * | | | cis | -144.6 | -177.5 | -8.4 | 61.8 | 0 | 0 | 0 | 0 | 111.9 | | |
| 125 | E | 42.9 | Very low | 45.8 | Very low | 168 Ų | 168 | 144.2 Ų | 144.2 | 79% | 0.785 | 77% | 0.77 | S | S | * | * | | | trans | -81.6 | 158.5 | -179.4 | -60.3 | 160.4 | 74 | 0 | 0 | 115.6 | | |
| 126 | D | 39.8 | Very low | 45.8 | Very low | 142 Ų | 142 | 144.1 Ų | 144.1 | 76% | 0.759 | 77% | 0.77 | S | S | * | * | | | | -155.8 | -175.8 | 120.2 | -161 | 14.9 | 0 | 0 | 0 | 111.6 | | |
| 127 | N | 48.8 | Very low | 45.9 | Very low | 104 Ų | 104 | 147.7 Ų | 147.7 | 56% | 0.556 | 77% | 0.772 | S | S | * | * | | | trans | -131 | 177 | -138 | -79.1 | -88.5 | 0 | 0 | 0 | 117.5 | | |
| 128 | K | 46.8 | Very low | 45.7 | Very low | 167 Ų | 167 | 150.5 Ų | 150.5 | 73% | 0.726 | 77% | 0.768 | S | S | * | * | | | trans | 89.5 | 109.6 | 155.9 | -65.9 | 149.6 | -173.2 | 159.2 | 0 | 119.6 | | |
| 129 | K | 49.6 | Very low | 45.7 | Very low | 198 Ų | 198 | 155.5 Ų | 155.5 | 86% | 0.861 | 78% | 0.777 | S | S | * | * | | | | 44.5 | 132.3 | 117.7 | -57.7 | 166.3 | -173.8 | 176 | 0 | 117.2 | | |
| 130 | K | 47.3 | Very low | 45.4 | Very low | 213 Ų | 213 | 153 Ų | 153 | 93% | 0.926 | 78% | 0.776 | S | S | * | * | | | | -167.4 | 170.7 | 63 | -147.1 | 172 | -176.7 | 178.9 | 0 | 112.1 | | |
| 131 | K | 55.5 | Low | 44.9 | Very low | 202 Ų | 202 | 156.3 Ų | 156.3 | 88% | 0.878 | 79% | 0.79 | S | S | * | * | | | trans | -105.6 | 152.2 | -177.3 | -52.5 | 173.6 | -178.6 | 176.9 | 0 | 113.1 | | |
| 132 | Q | 44.2 | Very low | 45.2 | Very low | 179 Ų | 179 | 155.8 Ų | 155.8 | 84% | 0.836 | 79% | 0.79 | S | S | * | * | | | trans | -166.5 | 130.1 | 137.5 | -99.4 | 174.9 | 2 | 0 | 0 | 108 | | |
| 133 | R | 50.5 | Low | 45.6 | Very low | 217 Ų | 217 | 154.4 Ų | 154.4 | 82% | 0.819 | 79% | 0.793 | S | S | * | * | | | | 70.9 | 92.2 | 67.6 | -65.9 | -171.4 | 78.4 | 152.9 | 2.3 | 113 | | |
| 134 | T | 46.1 | Very low | 46 | Very low | 128 Ų | 128 | 158.5 Ų | 158.5 | 79% | 0.785 | 80% | 0.798 | S | S | * | * | | | | 77.6 | 107.5 | 79.6 | 60.4 | 0 | 0 | 0 | 0 | 115.7 | | |
| 135 | S | 45.9 | Very low | 46.6 | Very low | 123 Ų | 123 | 162.5 Ų | 162.5 | 86% | 0.86 | 80% | 0.804 | S | S | * | * | | | trans | -153.7 | 173.9 | 159.1 | 67.6 | 0 | 0 | 0 | 0 | 110.7 | | |
| 136 | S | 44.9 | Very low | 47 | Very low | 106 Ų | 106 | 162.4 Ų | 162.4 | 74% | 0.741 | 80% | 0.801 | S | S | * | * | | | | -159.2 | 156.1 | -121.6 | 62.6 | 0 | 0 | 0 | 0 | 118.7 | | |
| 137 | K | 39.9 | Very low | 47.4 | Very low | 185 Ų | 185 | 164.5 Ų | 164.5 | 80% | 0.804 | 80% | 0.804 | S | S | * | * | | | trans | 81.7 | 149.2 | 141.3 | -153.2 | 178.3 | -175.3 | 171.9 | 0 | 118.3 | | |
| 138 | K | 43.5 | Very low | 47.7 | Very low | 184 Ų | 184 | 170.4 Ų | 170.4 | 80% | 0.8 | 82% | 0.818 | S | S | * | * | | | trans | 77.5 | 142.4 | 170.3 | -48.5 | 176.5 | -172.5 | 173.1 | 0 | 115.2 | | |
| 139 | K | 46.2 | Very low | 48.1 | Very low | 205 Ų | 205 | 169.7 Ų | 169.7 | 89% | 0.891 | 82% | 0.822 | S | S | * | * | | | cis | -150.6 | 157 | -18.5 | -122.2 | -161.4 | -179.3 | -168.9 | 0 | 108.5 | | |
| 140 | A | 46.8 | Very low | 48.3 | Very low | 88 Ų | 88 | 166 Ų | 166 | 73% | 0.727 | 82% | 0.821 | S | S | * | * | | | trans | -95.2 | 148.9 | 177.7 | 0 | 0 | 0 | 0 | 0 | 112.4 | | |
| 141 | V | 38.1 | Very low | 48.3 | Very low | 134 Ų | 134 | 163 Ų | 163 | 81% | 0.812 | 82% | 0.815 | S | S | * | * | | | trans | -134.7 | 129.8 | 155.2 | 175.7 | 0 | 0 | 0 | 0 | 107.2 | V143 | V141-V143 HydrophobicContact CG1-CG2 4.1Š|
| 142 | I | 52.1 | Low | 48.1 | Very low | 155 Ų | 155 | 164.2 Ų | 164.2 | 80% | 0.795 | 81% | 0.814 | S | S | * | * | | | trans | -120 | 123.1 | 172.3 | -62.8 | 171.6 | 0 | 0 | 0 | 106.2 | | |
| 143 | V | 46.4 | Very low | 48.4 | Very low | 133 Ų | 133 | 162.4 Ų | 162.4 | 81% | 0.806 | 82% | 0.815 | S | S | * | * | | | trans | -119.4 | 136.6 | 166.9 | -178.3 | 0 | 0 | 0 | 0 | 108 | V141 | V141-V143 HydrophobicContact CG1-CG2 4.1Š|
| 144 | K | 50.4 | Low | 48.6 | Very low | 185 Ų | 185 | 157.6 Ų | 157.6 | 80% | 0.804 | 82% | 0.815 | S | S | * | * | | | trans | -131.7 | 98 | -164.3 | 171.7 | -169.6 | 173.5 | -179.3 | 0 | 108.5 | | |
| 145 | E | 54 | Low | 48.7 | Very low | 196 Ų | 196 | 158.1 Ų | 158.1 | 92% | 0.916 | 82% | 0.818 | S | S | * | * | | | trans | -97.2 | 151.4 | 177.6 | -164.8 | 158.9 | -173 | 0 | 0 | 112.4 | | |
| 146 | K | 50.7 | Low | 48.8 | Very low | 167 Ų | 167 | 161.1 Ų | 161.1 | 73% | 0.726 | 82% | 0.816 | S | S | * | * | | | trans | -151.8 | 99.9 | -155.6 | 172.2 | -139.8 | 171.5 | -177.1 | 0 | 112.2 | | |
| 147 | K | 48.3 | Very low | 49 | Very low | 186 Ų | 186 | 167.5 Ų | 167.5 | 81% | 0.809 | 82% | 0.823 | S | S | * | * | | | trans | 62.8 | 148.6 | 163.2 | -63.1 | -166.9 | 174.2 | -170.2 | 0 | 114.5 | | |
| 148 | R | 55.6 | Low | 49.4 | Very low | 228 Ų | 228 | 166.1 Ų | 166.1 | 86% | 0.86 | 82% | 0.817 | S | S | * | * | | | | -164.8 | 165 | 74.1 | -84 | 160.8 | -74.7 | 171 | 0.7 | 112.7 | | |
| 149 | N | 53.9 | Low | 49.5 | Very low | 151 Ų | 151 | 163.5 Ų | 163.5 | 81% | 0.807 | 81% | 0.808 | S | S | * | * | | | trans | -72.2 | 155.6 | 170.4 | 51.5 | -38.4 | 0 | 0 | 0 | 113.2 | | |
| 150 | S | 53.7 | Low | 49.4 | Very low | 120 Ų | 120 | 158 Ų | 158 | 84% | 0.839 | 80% | 0.8 | S | S | * | * | | | trans | -148.9 | 151 | 153.9 | -169.5 | 0 | 0 | 0 | 0 | 109.4 | | |
| 151 | L | 48.4 | Very low | 49.4 | Very low | 152 Ų | 152 | 159.3 Ų | 159.3 | 80% | 0.796 | 80% | 0.795 | S | S | * | * | | | trans | -161.1 | 132.6 | -171 | -132.1 | 171.8 | 0 | 0 | 0 | 109.9 | | |
| 152 | R | 50.5 | Low | 50.4 | Low | 227 Ų | 227 | 160.3 Ų | 160.3 | 86% | 0.857 | 80% | 0.795 | S | S | * | * | | | trans | 67.1 | 156.4 | -176.1 | -69.4 | 172 | 168.6 | 171 | -5.6 | 112.2 | | |
| 153 | T | 50.6 | Low | 49.9 | Very low | 141 Ų | 141 | 159.3 Ų | 159.3 | 87% | 0.865 | 80% | 0.796 | S | S | * | * | | | cis | -135.5 | 175.6 | 46.8 | 49.9 | 0 | 0 | 0 | 0 | 115.7 | | |
| 154 | S | 54.3 | Low | 49.4 | Very low | 115 Ų | 115 | 158 Ų | 158 | 80% | 0.804 | 79% | 0.793 | S | S | * | * | | | trans | -125.8 | 148.7 | -176.3 | 55.2 | 0 | 0 | 0 | 0 | 111.5 | | |
| 155 | T | 48.4 | Very low | 49 | Very low | 139 Ų | 139 | 154.7 Ų | 154.7 | 85% | 0.853 | 79% | 0.793 | S | S | * | * | | | trans | -136.9 | 146.6 | 179.3 | -46.8 | 0 | 0 | 0 | 0 | 112 | | |
| 156 | K | 48.6 | Very low | 48.3 | Very low | 187 Ų | 187 | 150.9 Ų | 150.9 | 81% | 0.813 | 79% | 0.788 | S | S | * | * | | | trans | -157.5 | 155 | -177.1 | -93.8 | -109.4 | -175.5 | -178.5 | 0 | 112.4 | | |
| 157 | R | 49.3 | Very low | 47.9 | Very low | 239 Ų | 239 | 147.4 Ų | 147.4 | 90% | 0.902 | 78% | 0.784 | S | S | * | * | | | trans | 81.2 | 156.2 | 176.1 | -51.3 | 172.8 | -69.9 | -174.8 | 1.1 | 114.4 | | |
| 158 | K | 48.5 | Very low | 47.7 | Very low | 157 Ų | 157 | 143.9 Ų | 143.9 | 68% | 0.683 | 78% | 0.783 | S | S | * | * | | | cis | -95.9 | 180 | -5.6 | -86.4 | -77.7 | -119.2 | 136.6 | 0 | 111.7 | | |
| 159 | Q | 44.8 | Very low | 47.3 | Very low | 128 Ų | 128 | 139.6 Ų | 139.6 | 60% | 0.598 | 78% | 0.778 | S | S | * | * | | | cis | 89.4 | 93.5 | -5.5 | -173.6 | -104.9 | -34.8 | 0 | 0 | 122.3 | D161 | Q159-D161 PolarHBondContact NE2-OD2 3.46Š|
| 160 | A | 44.9 | Very low | 46.9 | Very low | 89 Ų | 89 | 139.2 Ų | 139.2 | 74% | 0.736 | 77% | 0.774 | S | S | * | * | | | trans | -149.9 | 142 | 148.1 | 0 | 0 | 0 | 0 | 0 | 107 | | |
| 161 | D | 45 | Very low | 46.6 | Very low | 116 Ų | 116 | 141.9 Ų | 141.9 | 62% | 0.62 | 77% | 0.773 | S | S | * | * | | | cis | 76.6 | 122.4 | 30.9 | -52.5 | -49.1 | 0 | 0 | 0 | 111.7 | Q159 | Q159-D161 PolarHBondContact NE2-OD2 3.46Š|
| 162 | I | 60.6 | Low | 46.6 | Very low | 156 Ų | 156 | 142.2 Ų | 142.2 | 80% | 0.8 | 78% | 0.776 | S | S | * | * | | | cis | -156.2 | 177.4 | 15.4 | 44.8 | 170.3 | 0 | 0 | 0 | 112.1 | | |
| 163 | T | 41.6 | Very low | 46.7 | Very low | 134 Ų | 134 | 137.7 Ų | 137.7 | 82% | 0.822 | 77% | 0.768 | S | S | * | * | | | trans | 123.9 | 153.1 | 154.4 | -47.2 | 0 | 0 | 0 | 0 | 115.1 | | |
| 164 | S | 35.1 | Very low | 46.9 | Very low | 106 Ų | 106 | 136.6 Ų | 136.6 | 74% | 0.741 | 76% | 0.757 | S | S | * | * | | | trans | -134.7 | 159.7 | -152.2 | -46.6 | 0 | 0 | 0 | 0 | 117.4 | | |
| 165 | S | 42.6 | Very low | 47.5 | Very low | 114 Ų | 114 | 139.8 Ų | 139.8 | 80% | 0.797 | 76% | 0.76 | S | S | * | * | | | trans | 78.1 | 110.9 | 147.6 | -56.3 | 0 | 0 | 0 | 0 | 122.3 | | |
| 166 | S | 38.8 | Very low | 47.6 | Very low | 116 Ų | 116 | 139.4 Ų | 139.4 | 81% | 0.811 | 75% | 0.752 | S | S | * | * | | | trans | 166.3 | 136.3 | 146.9 | -74.7 | 0 | 0 | 0 | 0 | 106.9 | | |
| 167 | S | 43.5 | Very low | 48 | Very low | 94 Ų | 94 | 136.1 Ų | 136.1 | 66% | 0.657 | 75% | 0.753 | S | S | * | * | | | cis | 114.4 | 119.3 | 14.9 | 67.1 | 0 | 0 | 0 | 0 | 111.5 | | |
| 168 | S | 43.4 | Very low | 48.4 | Very low | 112 Ų | 112 | 132.9 Ų | 132.9 | 78% | 0.783 | 75% | 0.752 | S | S | * | * | | | trans | 64.6 | 153.8 | 170.8 | 74.6 | 0 | 0 | 0 | 0 | 115.8 | | |
| 169 | D | 46 | Very low | 48.7 | Very low | 139 Ų | 139 | 128.8 Ų | 128.8 | 74% | 0.743 | 75% | 0.754 | S | S | * | * | | | cis | -160.4 | 178 | -11 | -134.1 | -46.4 | 0 | 0 | 0 | 111.8 | | |
| 170 | I | 47.5 | Very low | 49.2 | Very low | 143 Ų | 143 | 132.6 Ų | 132.6 | 73% | 0.733 | 77% | 0.772 | S | S | * | * | | | trans | 75.9 | 147.3 | 155.2 | -67.9 | 156.3 | 0 | 0 | 0 | 120 | | |
| 171 | E | 47.3 | Very low | 49.5 | Very low | 175 Ų | 175 | 131.7 Ų | 131.7 | 82% | 0.818 | 77% | 0.772 | S | S | * | * | | | trans | -50.2 | 164.6 | 178.5 | -54.3 | 169.4 | 136.5 | 0 | 0 | 114.3 | | |
| 172 | D | 48.4 | Very low | 49.9 | Very low | 159 Ų | 159 | 132 Ų | 132 | 85% | 0.85 | 78% | 0.782 | S | S | * | * | | | | -170.8 | 177.7 | 74.4 | -163 | 13.7 | 0 | 0 | 0 | 114 | | |
| 173 | D | 51.3 | Low | 49.9 | Very low | 132 Ų | 132 | 129.5 Ų | 129.5 | 71% | 0.706 | 78% | 0.779 | S | S | * | * | | | trans | 89.2 | 125.9 | 152.4 | -152.5 | 21.2 | 0 | 0 | 0 | 121 | | |
| 174 | D | 55.8 | Low | 51 | Low | 118 Ų | 118 | 128.8 Ų | 128.8 | 63% | 0.631 | 77% | 0.77 | S | S | * | * | | | trans | -52.6 | 140.9 | -174.7 | -81.9 | -31 | 0 | 0 | 0 | 114.9 | | |
| 175 | Q | 65.9 | Low | 52.2 | Low | 183 Ų | 183 | 129.8 Ų | 129.8 | 86% | 0.855 | 76% | 0.763 | S | S | * | * | | | trans | -124.5 | 81.2 | 153.1 | -71.6 | -62.4 | -64.5 | 0 | 0 | 110.8 | | |
| 176 | N | 51.6 | Low | 53.4 | Low | 130 Ų | 130 | 131.1 Ų | 131.1 | 70% | 0.695 | 76% | 0.757 | S | S | * | * | | | trans | -56.9 | 136.8 | 164.7 | 48.8 | 80.9 | 0 | 0 | 0 | 111.9 | | |
| 177 | S | 55.8 | Low | 55 | Low | 118 Ų | 118 | 133.5 Ų | 133.5 | 83% | 0.825 | 75% | 0.753 | S | S | * | * | | | trans | -169.2 | 114.1 | 137.2 | -158.2 | 0 | 0 | 0 | 0 | 111.2 | | |
| 178 | I | 59.1 | Low | 56.2 | Low | 172 Ų | 172 | 136.4 Ų | 136.4 | 88% | 0.882 | 76% | 0.759 | S | S | * | * | | | trans | -70.2 | 139.1 | 167 | -164.7 | 75.4 | 0 | 0 | 0 | 108.9 | | |
| 179 | G | 53.9 | Low | 57.7 | Low | 71 Ų | 71 | 139.6 Ų | 139.6 | 73% | 0.732 | 76% | 0.759 | S | S | * | * | | | trans | -134.1 | 120.6 | -177.1 | 0 | 0 | 0 | 0 | 0 | 112.3 | | |
| 180 | E | 55.2 | Low | 58.7 | Low | 207 Ų | 207 | 138.5 Ų | 138.5 | 97% | 0.967 | 76% | 0.759 | S | S | * | * | | | trans | -70.6 | 150.3 | -172.3 | -60.5 | 173.6 | 111 | 0 | 0 | 113.4 | | |
| 181 | G | 50.2 | Low | 59.7 | Low | 71 Ų | 71 | 138.3 Ų | 138.3 | 73% | 0.732 | 76% | 0.764 | S | S | * | * | | | trans | 173.5 | 36.1 | -178.4 | 0 | 0 | 0 | 0 | 0 | 116.3 | S183 | G181-S183 PolarHBondContact O-N 3.32Å; G181-S183 VanDerWaalsContact O-N 3.14Å |
| 182 | S | 54.7 | Low | 60 | Low | 121 Ų | 121 | 134.9 Ų | 134.9 | 85% | 0.846 | 76% | 0.756 | S | S | * | * | | | trans | -78.5 | 90.7 | 177 | 55.2 | 0 | 0 | 0 | 0 | 111.7 | D184 | S182-D184 PolarHBondContact O-N 3.41Å; S182-D184 VanDerWaalsContact O-N 3.11Å |
| 183 | S | 60.3 | Low | 60.8 | Low | 104 Ų | 104 | 136.1 Ų | 136.1 | 73% | 0.727 | 76% | 0.756 | S | S | * | * | | | trans | -68.3 | 103.4 | 166.8 | -62.8 | 0 | 0 | 0 | 0 | 110.3 | G181 E185 | G181-S183 PolarHBondContact O-N 3.32Å; G181-S183 VanDerWaalsContact O-N 3.14Å; S183-E185 PolarHBondContact O-N 3.04Å |
| 184 | D | 63.9 | Low | 61.2 | Low | 119 Ų | 119 | 136.2 Ų | 136.2 | 64% | 0.636 | 76% | 0.757 | S | S | * | * | | | trans | -73.6 | 88.8 | 175.6 | -174.9 | 21.4 | 0 | 0 | 0 | 110.6 | S182 Q186 | S182-D184 PolarHBondContact O-N 3.41Å; S182-D184 VanDerWaalsContact O-N 3.11Å; D184-Q186 PolarHBondContact O-N 3.4Å; D184-Q186 PolarHBondContact OD1-NE2 3.28Å; D184-Q186 WeakPolarHBondContact OD2-CG 3.22Å; D184-Q186 PolarHBondContact OD2-NE2 3.3Å |
| 185 | E | 60.5 | Low | 61.3 | Low | 127 Ų | 127 | 138.4 Ų | 138.4 | 59% | 0.593 | 77% | 0.768 | S | S | * | * | | | trans | -73 | 70.6 | 175.4 | -67.7 | 174.5 | -166.1 | 0 | 0 | 110.3 | S183 K187 | S183-E185 PolarHBondContact O-N 3.04Å; E185-K187 VanDerWaalsContact C-N 3.31Å; E185-K187 WeakPolarHBondContact O-CG 3.21Å; E185-K187 PolarHBondContact O-N 2.89Å; E185-K187 IonicContact OE2-NZ 3.94Å |
| 186 | Q | 69.3 | Low | 60.9 | Low | 142 Ų | 142 | 134.9 Ų | 134.9 | 66% | 0.664 | 76% | 0.758 | S | S | * | * | | | trans | -58.8 | 86.5 | 173.6 | -72.8 | -75.8 | -15.6 | 0 | 0 | 110.9 | D184 I188 | D184-Q186 PolarHBondContact O-N 3.4Å; D184-Q186 PolarHBondContact OD1-NE2 3.28Å; D184-Q186 WeakPolarHBondContact OD2-CG 3.22Å; D184-Q186 PolarHBondContact OD2-NE2 3.3Å; Q186-I188 VanDerWaalsContact C-N 3.28Å; Q186-I188 PolarHBondContact O-N 3.46Å |
| 187 | K | 70.4 | Confident | 61.2 | Low | 167 Ų | 167 | 135.5 Ų | 135.5 | 73% | 0.726 | 76% | 0.761 | S | S | * | * | | | trans | -74.8 | 80.8 | 179 | -71.9 | 178.6 | -171.1 | -178.3 | 0 | 110.6 | E185 K189 | E185-K187 VanDerWaalsContact C-N 3.31Å; E185-K187 WeakPolarHBondContact O-CG 3.21Å; E185-K187 PolarHBondContact O-N 2.89Å; E185-K187 IonicContact OE2-NZ 3.94Å; K187-K189 PolarHBondContact O-N 2.65Å |
| 188 | I | 69.3 | Low | 60.9 | Low | 154 Ų | 154 | 135.3 Ų | 135.3 | 79% | 0.79 | 76% | 0.759 | S | S | * | * | | | trans | -54.1 | 109.1 | 162 | -57.5 | 176.4 | 0 | 0 | 0 | 106.9 | Q186 | Q186-I188 VanDerWaalsContact C-N 3.28Å; Q186-I188 PolarHBondContact O-N 3.46Å |
| 189 | K | 75.8 | Confident | 60.7 | Low | 179 Ų | 179 | 131.7 Ų | 131.7 | 78% | 0.778 | 75% | 0.75 | S | S | * | * | | | trans | -68 | 127 | 165.8 | -63.1 | 176.6 | -176.2 | 174.3 | 0 | 106.2 | K187 V191 | K187-K189 PolarHBondContact O-N 2.65Å; K189-V191 PolarHBondContact O-N 3.48Å; K189-V191 VanDerWaalsContact O-N 3.1Å |
| 190 | P | 65.6 | Low | 60.8 | Low | 116 Ų | 116 | 137.7 Ų | 137.7 | 75% | 0.753 | 76% | 0.758 | S | S | * | * | | | trans | -59.8 | 120.7 | 167.4 | 25.8 | -32 | 0 | 0 | 0 | 107.5 | T192 | P190-T192 PolarHBondContact O-N 3.42Å; P190-T192 VanDerWaalsContact O-N 3.12Å |
| 191 | V | 68.6 | Low | 60.9 | Low | 139 Ų | 139 | 133.9 Ų | 133.9 | 84% | 0.842 | 75% | 0.749 | S | S | * | * | | | trans | -69.4 | 108.3 | 169.3 | 176.8 | 0 | 0 | 0 | 0 | 105.8 | K189 E193 | K189-V191 PolarHBondContact O-N 3.48Å; K189-V191 VanDerWaalsContact O-N 3.1Å; V191-E193 PolarHBondContact O-N 3.37Å |
| 192 | T | 54.9 | Low | 61 | Low | 104 Ų | 104 | 133.4 Ų | 133.4 | 64% | 0.638 | 74% | 0.744 | S | S | * | * | | | trans | -55.4 | 131.4 | 176.1 | 46 | 0 | 0 | 0 | 0 | 109.5 | P190 N194 | P190-T192 PolarHBondContact O-N 3.42Å; P190-T192 VanDerWaalsContact O-N 3.12Å; T192-N194 PolarHBondContact O-N 3.47Å |
| 193 | E | 64.3 | Low | 60.6 | Low | 185 Ų | 185 | 135.7 Ų | 135.7 | 86% | 0.864 | 74% | 0.739 | S | S | * | * | S | Bend | trans | -72.2 | 45.5 | -168.5 | 62.1 | -144.3 | 132 | 0 | 0 | 115 | V191 L195 | V191-E193 PolarHBondContact O-N 3.37Å; E193-L195 PolarHBondContact O-N 2.92Å |
| 194 | N | 59.9 | Low | 59.8 | Low | 134 Ų | 134 | 136.1 Ų | 136.1 | 72% | 0.717 | 74% | 0.741 | S | S | * | * | | | trans | -83.1 | 12.2 | 178.4 | -70.7 | -3 | 0 | 0 | 0 | 113.5 | T192 V196 | T192-N194 PolarHBondContact O-N 3.47Å; N194-V196 PolarHBondContact O-N 2.91Å |
| 195 | L | 57.9 | Low | 59.5 | Low | 163 Ų | 163 | 138 Ų | 138 | 85% | 0.853 | 75% | 0.746 | S | S | * | * | | | trans | -83.3 | 61.9 | 161.9 | -166.4 | 62.8 | 0 | 0 | 0 | 109.4 | E193 L197 | E193-L195 PolarHBondContact O-N 2.92Å; L195-L197 PolarHBondContact O-N 3.3Å |
| 196 | V | 58.9 | Low | 59.1 | Low | 109 Ų | 109 | 136.8 Ų | 136.8 | 66% | 0.661 | 75% | 0.752 | S | S | * | * | | | trans | -54.4 | 121.9 | 170.4 | 169.5 | 0 | 0 | 0 | 0 | 108.4 | N194 | N194-V196 PolarHBondContact O-N 2.91Š|
| 197 | L | 56.1 | Low | 58.4 | Low | 143 Ų | 143 | 135.4 Ų | 135.4 | 75% | 0.749 | 76% | 0.758 | S | S | * | * | | | trans | 52.4 | 85.6 | 166.2 | -56.6 | 171.8 | 0 | 0 | 0 | 114.5 | L195 S199 | L195-L197 PolarHBondContact O-N 3.3Å; L197-S199 PolarHBondContact O-N 3.17Å |
| 198 | S | 51.1 | Low | 57.7 | Low | 114 Ų | 114 | 131.7 Ų | 131.7 | 80% | 0.797 | 77% | 0.767 | S | S | * | * | | | trans | -56.5 | 111.4 | 149.3 | -170.9 | 0 | 0 | 0 | 0 | 107.4 | H200 | S198-H200 PolarHBondContact O-N 2.95Š|
| 199 | S | 54.9 | Low | 57.4 | Low | 97 Ų | 97 | 131.2 Ų | 131.2 | 68% | 0.678 | 77% | 0.766 | S | S | * | * | | | trans | -63.5 | 104.2 | -161.5 | -60 | 0 | 0 | 0 | 0 | 112.4 | L197 T201 | L197-S199 PolarHBondContact O-N 3.17Å; S199-T201 PolarHBondContact O-N 3.41Å |
| 200 | H | 55.1 | Low | 56.4 | Low | 197 Ų | 197 | 130.4 Ų | 130.4 | 91% | 0.912 | 77% | 0.765 | S | S | * | * | | | trans | -72.3 | 68 | 171.3 | -173.5 | -70 | 0 | 0 | 0 | 110.5 | S198 | S198-H200 PolarHBondContact O-N 2.95Š|
| 201 | T | 57 | Low | 55.5 | Low | 127 Ų | 127 | 128.5 Ų | 128.5 | 78% | 0.779 | 76% | 0.759 | S | S | * | * | | | trans | -134 | 78.9 | 168.8 | -174.2 | 0 | 0 | 0 | 0 | 108 | S199 | S199-T201 PolarHBondContact O-N 3.41Š|
| 202 | G | 52.5 | Low | 54.5 | Low | 61 Ų | 61 | 129.7 Ų | 129.7 | 63% | 0.629 | 76% | 0.76 | S | S | * | * | | | trans | -139.5 | 32.3 | -175.2 | 0 | 0 | 0 | 0 | 0 | 111.7 | C204 | G202-C204 PolarHBondContact O-N 3.4Š|
| 203 | F | 46.1 | Very low | 53.9 | Low | 169 Ų | 169 | 130.8 Ų | 130.8 | 74% | 0.741 | 77% | 0.772 | S | S | * | * | | | trans | -78.5 | 74.3 | 178.5 | -167.7 | -115.2 | 0 | 0 | 0 | 109.7 | Q205 | F203-Q205 HydrophobicContact CD1-CG 3.99Å; F203-Q205 HydrophobicContact CE1-CB 4.46Å; F203-Q205 HydrophobicContact CE1-CG 3.54Å; F203-Q205 HydrophobicContact CZ-CG 3.89Å; F203-Q205 PolarHBondContact O-N 3.46Å |
| 204 | C | 43 | Very low | 53.3 | Low | 113 Ų | 113 | 131.7 Ų | 131.7 | 76% | 0.764 | 77% | 0.773 | S | S | * | * | | | trans | -73.2 | 68.3 | -178.2 | -65 | 0 | 0 | 0 | 0 | 112.2 | G202 S206 | G202-C204 PolarHBondContact O-N 3.4Å; C204-S206 VanDerWaalsContact C-N 3.26Å; C204-S206 PolarHBondContact O-N 2.75Å |
| 205 | Q | 57.7 | Low | 52.7 | Low | 157 Ų | 157 | 130.5 Ų | 130.5 | 73% | 0.734 | 78% | 0.775 | S | S | * | * | | | trans | -75.6 | 80.4 | 161.2 | -79.3 | -169.5 | -23.8 | 0 | 0 | 109.9 | F203 | F203-Q205 HydrophobicContact CD1-CG 3.99Å; F203-Q205 HydrophobicContact CE1-CB 4.46Å; F203-Q205 HydrophobicContact CE1-CG 3.54Å; F203-Q205 HydrophobicContact CZ-CG 3.89Å; F203-Q205 PolarHBondContact O-N 3.46Å |
| 206 | S | 52.1 | Low | 52.4 | Low | 103 Ų | 103 | 128 Ų | 128 | 72% | 0.72 | 77% | 0.767 | S | S | * | * | | | trans | -108.6 | 97.8 | 170 | -64.6 | 0 | 0 | 0 | 0 | 109.9 | C204 G208 | C204-S206 VanDerWaalsContact C-N 3.26Å; C204-S206 PolarHBondContact O-N 2.75Å; S206-G208 PolarHBondContact O-N 3.1Å |
| 207 | S | 55.3 | Low | 51.7 | Low | 113 Ų | 113 | 128.7 Ų | 128.7 | 79% | 0.79 | 77% | 0.773 | S | S | * | * | | | trans | 17 | 98.2 | 155.4 | 56.1 | 0 | 0 | 0 | 0 | 117.2 | D209 | S207-D209 PolarHBondContact O-N 2.77Š|
| 208 | G | 56.5 | Low | 51.5 | Low | 89 Ų | 89 | 127.7 Ų | 127.7 | 92% | 0.918 | 77% | 0.773 | S | S | * | * | | | trans | -74 | 106.6 | 155.2 | 0 | 0 | 0 | 0 | 0 | 108.9 | S206 | S206-G208 PolarHBondContact O-N 3.1Š|
| 209 | D | 61.4 | Low | 51.4 | Low | 143 Ų | 143 | 128.2 Ų | 128.2 | 77% | 0.765 | 77% | 0.771 | S | S | * | * | | | trans | -85.9 | 172.2 | 178.4 | -161 | 9.8 | 0 | 0 | 0 | 111.6 | S207 | S207-D209 PolarHBondContact O-N 2.77Š|
| 210 | E | 56.5 | Low | 51.4 | Low | 162 Ų | 162 | 129.9 Ų | 129.9 | 76% | 0.757 | 78% | 0.777 | S | S | * | * | | | trans | 69.5 | 95.2 | 170.4 | -65.2 | -75.8 | 67.4 | 0 | 0 | 118.7 | | |
| 211 | A | 45.2 | Very low | 51.2 | Low | 77 Ų | 77 | 127.4 Ų | 127.4 | 64% | 0.636 | 77% | 0.77 | S | S | * | * | | | | 73.2 | 110.1 | 123.1 | 0 | 0 | 0 | 0 | 0 | 122 | | |
| 212 | L | 47.8 | Very low | 51.3 | Low | 164 Ų | 164 | 128.3 Ų | 128.3 | 86% | 0.859 | 77% | 0.771 | S | S | * | * | | | trans | 64.5 | 106.6 | 135.4 | -54 | 173.5 | 0 | 0 | 0 | 119.8 | | |
| 213 | S | 43.7 | Very low | 51.5 | Low | 127 Ų | 127 | 132 Ų | 132 | 89% | 0.888 | 78% | 0.776 | S | S | * | * | | | | -177.5 | 157.2 | 104.8 | -84 | 0 | 0 | 0 | 0 | 115 | | |
| 214 | K | 50.8 | Low | 52.2 | Low | 203 Ų | 203 | 130.6 Ų | 130.6 | 88% | 0.883 | 78% | 0.776 | S | S | * | * | | | trans | -83.7 | 139.1 | -170.1 | -54.4 | 154.6 | -174.7 | 172.2 | 0 | 112.1 | | |
| 215 | S | 47.9 | Very low | 53.1 | Low | 110 Ų | 110 | 132.3 Ų | 132.3 | 77% | 0.769 | 78% | 0.778 | S | S | * | * | | | | 140.6 | 156.6 | 125.6 | 67.2 | 0 | 0 | 0 | 0 | 116.2 | | |
| 216 | V | 50.6 | Low | 53.5 | Low | 111 Ų | 111 | 131.1 Ų | 131.1 | 67% | 0.673 | 78% | 0.777 | S | S | * | * | | | trans | 64.8 | 101.2 | 169.3 | -166.8 | 0 | 0 | 0 | 0 | 117.5 | V218 | V216-V218 HydrophobicContact CG1-CG2 4.04Š|
| 217 | P | 45 | Very low | 53.9 | Low | 123 Ų | 123 | 132.6 Ų | 132.6 | 80% | 0.799 | 78% | 0.776 | S | S | * | * | P | Polyproline II helix | trans | -74.5 | 125.8 | 148.6 | 31.9 | -29.8 | 0 | 0 | 0 | 109.4 | | |
| 218 | V | 51.5 | Low | 54.5 | Low | 122 Ų | 122 | 131.2 Ų | 131.2 | 74% | 0.739 | 76% | 0.76 | S | S | * | * | P | Polyproline II helix | trans | -86.2 | 130.1 | 169.2 | 170.3 | 0 | 0 | 0 | 0 | 108.8 | V216 | V216-V218 HydrophobicContact CG1-CG2 4.04Š|
| 219 | T | 48.8 | Very low | 54.9 | Low | 125 Ų | 125 | 131.4 Ų | 131.4 | 77% | 0.767 | 75% | 0.745 | S | S | * | * | P | Polyproline II helix | trans | -82.3 | 123.2 | 180 | 48.7 | 0 | 0 | 0 | 0 | 112.2 | | |
| 220 | V | 56 | Low | 55 | Low | 131 Ų | 131 | 132.3 Ų | 132.3 | 79% | 0.794 | 75% | 0.745 | S | S | * | * | | | trans | -146.6 | 102.4 | 153.2 | -114.2 | 0 | 0 | 0 | 0 | 103.1 | | |
| 221 | D | 49.4 | Very low | 55.2 | Low | 145 Ų | 145 | 128.4 Ų | 128.4 | 78% | 0.775 | 73% | 0.729 | S | S | * | * | | | cis | 61.4 | 70.8 | 43.9 | -134.9 | 62.8 | 0 | 0 | 0 | 107.4 | | |
| 222 | D | 58.6 | Low | 55.8 | Low | 147 Ų | 147 | 132.2 Ų | 132.2 | 79% | 0.786 | 73% | 0.727 | S | S | * | * | | | | 94.2 | 173.2 | 78.2 | -157.7 | 10.1 | 0 | 0 | 0 | 109.9 | | |
| 223 | D | 56.8 | Low | 56.2 | Low | 139 Ų | 139 | 132.2 Ų | 132.2 | 74% | 0.743 | 72% | 0.717 | S | S | * | * | | | trans | 66.8 | 97.3 | -176 | -73.8 | -17.1 | 0 | 0 | 0 | 118.2 | | |
| 224 | D | 60.7 | Low | 56.9 | Low | 139 Ų | 139 | 130 Ų | 130 | 74% | 0.743 | 70% | 0.695 | S | S | * | * | | | | 52.9 | 142.5 | 118.5 | -76.5 | -7.7 | 0 | 0 | 0 | 125.7 | D226 | D224-D226 PolarHBondContact O-N 2.81Å; D224-D226 VanDerWaalsContact O-N 3.1Å |
| 225 | D | 62.6 | Low | 57.4 | Low | 149 Ų | 149 | 123.4 Ų | 123.4 | 80% | 0.797 | 67% | 0.674 | S | S | * | * | | | trans | 60.2 | 11 | 144.4 | -84.5 | -7 | 0 | 0 | 0 | 123.1 | N227 | D225-N227 PolarHBondContact O-N 3.02Š|
| 226 | D | 65.4 | Low | 58 | Low | 132 Ų | 132 | 122.7 Ų | 122.7 | 71% | 0.706 | 66% | 0.661 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -73.3 | 34 | 174.4 | -139.8 | 6.7 | 0 | 0 | 0 | 114.7 | D224 N231 | D224-D226 PolarHBondContact O-N 2.81Å; D224-D226 VanDerWaalsContact O-N 3.1Å; D226-N231 PolarHBondContact OD1-ND2 3.33Å |
| 227 | N | 61.7 | Low | 58.4 | Low | 134 Ų | 134 | 120.5 Ų | 120.5 | 72% | 0.717 | 65% | 0.65 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -102.6 | 13.9 | 174.1 | -159.8 | 27.8 | 0 | 0 | 0 | 113.1 | D225 P229 | D225-N227 PolarHBondContact O-N 3.02Å; N227-P229 WeakPolarHBondContact O-CD 3.43Å |
| 228 | D | 67.3 | Low | 59.1 | Low | 84 Ų | 84 | 118.9 Ų | 118.9 | 45% | 0.449 | 63% | 0.63 | S | S | . | * | | | trans | -66.3 | 120.6 | 171.1 | -171.9 | -24.6 | 0 | 0 | 0 | 110.7 | E230 | D228-E230 VanDerWaalsContact C-N 3.26Å; D228-E230 PolarHBondContact O-N 3.2Å; D228-E230 WeakPolarHBondContact OD1-CB 3.29Å; D228-E230 PolarHBondContact OD1-N 3.25Å |
| 229 | P | 65.9 | Low | 59.5 | Low | 93 Ų | 93 | 116.8 Ų | 116.8 | 60% | 0.604 | 62% | 0.615 | S | S | * | * | H | α-helix | trans | -66.3 | -22.5 | 178.5 | 28.3 | -35.9 | 0 | 0 | 0 | 114 | N227 Y233 | N227-P229 WeakPolarHBondContact O-CD 3.43Å; P229-Y233 VanDerWaalsContact O-CD2 3.29Å; P229-Y233 WeakPolarHBondContact O-CD2 3.43Å |
| 230 | E | 63.6 | Low | 60 | Low | 161 Ų | 161 | 117.4 Ų | 117.4 | 75% | 0.752 | 61% | 0.607 | S | S | * | * | H | α-helix | trans | -73.6 | -36.5 | -174 | -165.9 | 157.3 | -151 | 0 | 0 | 112 | D228 R232 | D228-E230 VanDerWaalsContact C-N 3.26Å; D228-E230 PolarHBondContact O-N 3.2Å; D228-E230 WeakPolarHBondContact OD1-CB 3.29Å; D228-E230 PolarHBondContact OD1-N 3.25Å; E230-R232 VanDerWaalsContact C-N 3.32Å; E230-R232 PolarHBondContact O-N 3.27Å |
| 231 | N | 58.8 | Low | 60.2 | Low | 81 Ų | 81 | 117.9 Ų | 117.9 | 43% | 0.433 | 60% | 0.598 | S | S | . | * | H | α-helix | trans | -67.9 | -28.4 | 179.4 | -164 | 20.2 | 0 | 0 | 0 | 113.1 | D226 Y233 D234 | D226-N231 PolarHBondContact OD1-ND2 3.33Å; N231-Y233 PolarHBondContact O-N 3.24Å; N231-D234 PolarHBondContact O-N 3.16Å |
| 232 | R | 58.2 | Low | 60.8 | Low | 157 Ų | 157 | 117.9 Ų | 117.9 | 59% | 0.592 | 59% | 0.592 | S | S | * | * | H | α-helix | trans | -66.9 | -35.7 | -172.9 | -170.2 | 171.4 | -66.2 | 173.4 | 5 | 114.1 | E230 | E230-R232 VanDerWaalsContact C-N 3.32Å; E230-R232 PolarHBondContact O-N 3.27Å |
| 233 | Y | 56.6 | Low | 60.8 | Low | 163 Ų | 163 | 116.6 Ų | 116.6 | 64% | 0.639 | 58% | 0.583 | S | S | * | * | H | α-helix | trans | -81.7 | -28.3 | -177.9 | -64.6 | -81.6 | 0 | 0 | 0 | 112.8 | P229 N231 S235 I236 C237 | P229-Y233 VanDerWaalsContact O-CD2 3.29Å; P229-Y233 WeakPolarHBondContact O-CD2 3.43Å; N231-Y233 PolarHBondContact O-N 3.24Å; Y233-S235 VanDerWaalsContact C-N 3.35Å; Y233-S235 PolarHBondContact O-N 2.94Å; Y233-I236 PolarHBondContact O-N 3Å; Y233-C237 PolarHBondContact O-N 3.24Å |
| 234 | D | 59.3 | Low | 61 | Low | 82 Ų | 82 | 116.7 Ų | 116.7 | 44% | 0.439 | 58% | 0.582 | S | S | . | * | H | α-helix | trans | -71 | -31.2 | -169.5 | -160.1 | 32.8 | 0 | 0 | 0 | 112.2 | N231 C237 K238 | N231-D234 PolarHBondContact O-N 3.16Å; D234-C237 PolarHBondContact O-N 3.42Å; D234-K238 VanDerWaalsContact CG-NZ 3.29Å; D234-K238 WeakPolarHBondContact O-CD 3.43Å; D234-K238 WeakPolarHBondContact O-CE 3.37Å; D234-K238 WeakPolarHBondContact O-CG 3.5Å; D234-K238 PolarHBondContact O-N 3.48Å; D234-K238 WeakPolarHBondContact OD2-CE 3.29Å; D234-K238 IonicContact OD2-NZ 2.63Å; D234-K238 PolarHBondContact OD2-NZ 3.48Å |
| 235 | S | 59.9 | Low | 60.8 | Low | 63 Ų | 63 | 114.8 Ų | 114.8 | 44% | 0.441 | 58% | 0.576 | S | S | . | * | H | α-helix | trans | -61.5 | -47.9 | 171.4 | -67.8 | 0 | 0 | 0 | 0 | 112.8 | Y233 C237 K238 D239 | Y233-S235 VanDerWaalsContact C-N 3.35Å; Y233-S235 PolarHBondContact O-N 2.94Å; S235-C237 VanDerWaalsContact C-N 3.28Å; S235-C237 PolarHBondContact O-N 3.28Å; S235-K238 WeakPolarHBondContact O-CB 3.36Å; S235-K238 PolarHBondContact O-N 3.19Å; S235-D239 PolarHBondContact O-N 3.25Å |
| 236 | I | 60.9 | Low | 60.1 | Low | 96 Ų | 96 | 116 Ų | 116 | 49% | 0.492 | 58% | 0.577 | S | S | . | * | H | α-helix | trans | -59.6 | -41.7 | 179.1 | -56.9 | 173.6 | 0 | 0 | 0 | 110.3 | Y233 K238 D239 F240 | Y233-I236 PolarHBondContact O-N 3Å; I236-K238 VanDerWaalsContact C-N 3.26Å; I236-K238 PolarHBondContact O-N 2.8Å; I236-D239 PolarHBondContact O-N 3.32Å; I236-F240 HydrophobicContact CG2-CD2 4.21Å; I236-F240 HydrophobicContact CG2-CE2 3.83Å; I236-F240 WeakPolarHBondContact O-CD2 3.46Å |
| 237 | C | 58.7 | Low | 59.6 | Low | 65 Ų | 65 | 115.3 Ų | 115.3 | 44% | 0.439 | 58% | 0.579 | S | S | . | * | H | α-helix | trans | -70.1 | -14.9 | 178.6 | -68.2 | 0 | 0 | 0 | 0 | 114.8 | Y233 D234 S235 K241 | Y233-C237 PolarHBondContact O-N 3.24Å; D234-C237 PolarHBondContact O-N 3.42Å; S235-C237 VanDerWaalsContact C-N 3.28Å; S235-C237 PolarHBondContact O-N 3.28Å; C237-K241 VanDerWaalsContact O-CD 3.26Å; C237-K241 WeakPolarHBondContact O-CD 3.45Å; C237-K241 VanDerWaalsContact O-CE 3.29Å; C237-K241 WeakPolarHBondContact O-CE 3.48Å; C237-K241 WeakPolarHBondContact O-CG 3.29Å |
| 238 | K | 61 | Low | 59.2 | Low | 89 Ų | 89 | 121 Ų | 121 | 39% | 0.387 | 59% | 0.591 | S | S | . | * | H | α-helix | trans | -84.7 | -37 | 176.3 | -69.9 | 156.6 | -163.1 | 163.6 | 0 | 111.8 | D234 S235 I236 K241 K242 | D234-K238 VanDerWaalsContact CG-NZ 3.29Å; D234-K238 WeakPolarHBondContact O-CD 3.43Å; D234-K238 WeakPolarHBondContact O-CE 3.37Å; D234-K238 WeakPolarHBondContact O-CG 3.5Å; D234-K238 PolarHBondContact O-N 3.48Å; D234-K238 WeakPolarHBondContact OD2-CE 3.29Å; D234-K238 IonicContact OD2-NZ 2.63Å; D234-K238 PolarHBondContact OD2-NZ 3.48Å; S235-K238 WeakPolarHBondContact O-CB 3.36Å; S235-K238 PolarHBondContact O-N 3.19Å; I236-K238 VanDerWaalsContact C-N 3.26Å; I236-K238 PolarHBondContact O-N 2.8Å; K238-K241 PolarHBondContact O-N 2.83Å; K238-K242 PolarHBondContact O-N 3.06Å |
| 239 | D | 59.4 | Low | 58.4 | Low | 78 Ų | 78 | 124.2 Ų | 124.2 | 42% | 0.417 | 60% | 0.603 | S | S | . | * | H | α-helix | trans | -75.7 | -40.2 | -173.8 | -71.7 | -30.8 | 0 | 0 | 0 | 113.9 | S235 I236 K241 K242 I243 | S235-D239 PolarHBondContact O-N 3.25Å; I236-D239 PolarHBondContact O-N 3.32Å; D239-K241 PolarHBondContact O-N 3.45Å; D239-K241 VanDerWaalsContact O-N 3.16Å; D239-K242 WeakPolarHBondContact O-CB 3.49Å; D239-K242 PolarHBondContact O-N 3.49Å; D239-K242 WeakPolarHBondContact OD1-CD 3.32Å; D239-K242 WeakPolarHBondContact OD1-CE 3.32Å; D239-K242 IonicContact OD1-NZ 2.66Å; D239-K242 PolarHBondContact OD1-NZ 2.95Å; D239-I243 PolarHBondContact O-N 3.02Å |
| 240 | F | 58.5 | Low | 57.4 | Low | 137 Ų | 137 | 123 Ų | 123 | 60% | 0.601 | 61% | 0.607 | S | S | * | * | H | α-helix | trans | -59.5 | -28.5 | 173.1 | -72.8 | -69.3 | 0 | 0 | 0 | 113.2 | I236 I243 | I236-F240 HydrophobicContact CG2-CD2 4.21Å; I236-F240 HydrophobicContact CG2-CE2 3.83Å; I236-F240 WeakPolarHBondContact O-CD2 3.46Å; F240-I243 HydrophobicContact CD1-CD1 4.45Å |
| 241 | K | 61.2 | Low | 56.9 | Low | 141 Ų | 141 | 123.6 Ų | 123.6 | 61% | 0.613 | 61% | 0.609 | S | S | * | * | H | α-helix | trans | -73.9 | -31.3 | 175.8 | -66.9 | 171.7 | -173 | 159.4 | 0 | 112.8 | C237 K238 D239 T245 | C237-K241 VanDerWaalsContact O-CD 3.26Å; C237-K241 WeakPolarHBondContact O-CD 3.45Å; C237-K241 VanDerWaalsContact O-CE 3.29Å; C237-K241 WeakPolarHBondContact O-CE 3.48Å; C237-K241 WeakPolarHBondContact O-CG 3.29Å; K238-K241 PolarHBondContact O-N 2.83Å; D239-K241 PolarHBondContact O-N 3.45Å; D239-K241 VanDerWaalsContact O-N 3.16Å; K241-T245 PolarHBondContact O-OG1 3.31Å; K241-T245 VanDerWaalsContact O-OG1 3.09Å |
| 242 | K | 60.8 | Low | 56.7 | Low | 146 Ų | 146 | 129.3 Ų | 129.3 | 64% | 0.635 | 63% | 0.63 | S | S | * | * | H | α-helix | trans | -66.3 | -44.3 | 173.7 | -64 | 171.7 | -170.9 | 162.8 | 0 | 111 | K238 D239 I244 T245 | K238-K242 PolarHBondContact O-N 3.06Å; D239-K242 WeakPolarHBondContact O-CB 3.49Å; D239-K242 PolarHBondContact O-N 3.49Å; D239-K242 WeakPolarHBondContact OD1-CD 3.32Å; D239-K242 WeakPolarHBondContact OD1-CE 3.32Å; D239-K242 IonicContact OD1-NZ 2.66Å; D239-K242 PolarHBondContact OD1-NZ 2.95Å; K242-I244 VanDerWaalsContact C-N 3.33Å; K242-I244 PolarHBondContact O-N 2.95Å; K242-T245 PolarHBondContact O-N 2.79Å |
| 243 | I | 59.4 | Low | 56.3 | Low | 119 Ų | 119 | 131.3 Ų | 131.3 | 61% | 0.61 | 65% | 0.646 | S | S | * | * | H | α-helix | trans | -61 | -39.3 | -176.2 | -64.5 | 168.7 | 0 | 0 | 0 | 112.2 | D239 F240 T245 | D239-I243 PolarHBondContact O-N 3.02Å; F240-I243 HydrophobicContact CD1-CD1 4.45Å; I243-T245 VanDerWaalsContact C-N 3.34Å; I243-T245 PolarHBondContact O-N 3.27Å |
| 244 | I | 60.3 | Low | 56.3 | Low | 141 Ų | 141 | 132.7 Ų | 132.7 | 72% | 0.723 | 66% | 0.658 | S | S | * | * | H | α-helix | trans | -76 | -19.8 | -175.4 | -65.8 | 170.2 | 0 | 0 | 0 | 112.8 | K242 | K242-I244 VanDerWaalsContact C-N 3.33Å; K242-I244 PolarHBondContact O-N 2.95Å |
| 245 | T | 57.4 | Low | 56.1 | Low | 99 Ų | 99 | 136.1 Ų | 136.1 | 61% | 0.607 | 67% | 0.672 | S | S | * | * | | | trans | -117.1 | 72.4 | -165 | -41.5 | 0 | 0 | 0 | 0 | 112.8 | K241 K242 I243 P247 | K241-T245 PolarHBondContact O-OG1 3.31Å; K241-T245 VanDerWaalsContact O-OG1 3.09Å; K242-T245 PolarHBondContact O-N 2.79Å; I243-T245 VanDerWaalsContact C-N 3.34Å; I243-T245 PolarHBondContact O-N 3.27Å; T245-P247 VanDerWaalsContact O-CD 3.23Å; T245-P247 WeakPolarHBondContact O-CD 3.5Å |
| 246 | H | 47.4 | Very low | 55.7 | Low | 176 Ų | 176 | 144.4 Ų | 144.4 | 82% | 0.815 | 69% | 0.693 | S | S | * | * | | | trans | -58 | 116 | 171.4 | -69.4 | -57 | 0 | 0 | 0 | 111.5 | R248 | H246-R248 PolarHBondContact O-N 3.1Š|
| 247 | P | 55 | Low | 55.6 | Low | 116 Ų | 116 | 146.4 Ų | 146.4 | 75% | 0.753 | 71% | 0.705 | S | S | * | * | | | trans | -88.3 | 108.6 | -175.5 | 32.7 | -30.4 | 0 | 0 | 0 | 111.2 | T245 H249 | T245-P247 VanDerWaalsContact O-CD 3.23Å; T245-P247 WeakPolarHBondContact O-CD 3.5Å; P247-H249 PolarHBondContact O-N 3.37Å |
| 248 | R | 53.5 | Low | 55.3 | Low | 254 Ų | 254 | 147.8 Ų | 147.8 | 96% | 0.958 | 72% | 0.716 | S | S | * | * | | | trans | -72.8 | 81.8 | 159.6 | -69 | -163.1 | 80.1 | 163.3 | 4.7 | 109.4 | H246 | H246-R248 PolarHBondContact O-N 3.1Š|
| 249 | H | 49.4 | Very low | 55.2 | Low | 152 Ų | 152 | 153.4 Ų | 153.4 | 70% | 0.704 | 74% | 0.74 | S | S | * | * | | | trans | 9.9 | 115.8 | 163.4 | -156.1 | 8 | 0 | 0 | 0 | 117.6 | P247 H251 | P247-H249 PolarHBondContact O-N 3.37Å; H249-H251 AromaticContact CE1-CD2 3.28Å; H249-H251 PolarHBondContact CE1-CD2 3.05Å; H249-H251 AromaticContact CE1-NE2 3.54Å; H249-H251 AromaticContact NE2-CD2 3.88Å |
| 250 | G | 45.9 | Very low | 54.7 | Low | 67 Ų | 67 | 157.1 Ų | 157.1 | 69% | 0.691 | 76% | 0.755 | S | S | * | * | | | trans | -134.4 | 107 | 165.2 | 0 | 0 | 0 | 0 | 0 | 111.3 | K252 | G250-K252 PolarHBondContact O-N 2.76Š|
| 251 | H | 53.3 | Low | 54.5 | Low | 174 Ų | 174 | 156.8 Ų | 156.8 | 81% | 0.806 | 76% | 0.764 | S | S | * | * | P | Polyproline II helix | trans | -71.1 | 125.8 | 168.4 | -99.9 | -78.2 | 0 | 0 | 0 | 109.8 | H249 | H249-H251 AromaticContact CE1-CD2 3.28Å; H249-H251 PolarHBondContact CE1-CD2 3.05Å; H249-H251 AromaticContact CE1-NE2 3.54Å; H249-H251 AromaticContact NE2-CD2 3.88Å |
| 252 | K | 54.3 | Low | 53.9 | Low | 201 Ų | 201 | 154.8 Ų | 154.8 | 87% | 0.874 | 76% | 0.763 | S | S | * | * | P | Polyproline II helix | trans | -84.2 | 127.7 | 171.9 | -63.2 | 178.2 | -178.3 | 175.7 | 0 | 109.3 | G250 | G250-K252 PolarHBondContact O-N 2.76Š|
| 253 | Q | 50.3 | Low | 53.7 | Low | 198 Ų | 198 | 156.9 Ų | 156.9 | 93% | 0.925 | 77% | 0.772 | S | S | * | * | P | Polyproline II helix | trans | -87.6 | 158 | 162.3 | -115.3 | -177.5 | 0.5 | 0 | 0 | 110.8 | | |
| 254 | Q | 56.8 | Low | 53.6 | Low | 192 Ų | 192 | 156.8 Ų | 156.8 | 90% | 0.897 | 78% | 0.778 | S | S | * | * | P | Polyproline II helix | trans | -77.3 | 165.7 | -163.8 | -72.5 | 172.9 | -41.2 | 0 | 0 | 114.8 | | |
| 255 | Q | 53.8 | Low | 53.2 | Low | 155 Ų | 155 | 161 Ų | 161 | 72% | 0.724 | 78% | 0.784 | S | S | * | * | P | Polyproline II helix | trans | -57.1 | 147.7 | 179.6 | -62.5 | -177.3 | -2.9 | 0 | 0 | 113.5 | N257 | Q255-N257 PolarHBondContact OE1-ND2 2.77Š|
| 256 | R | 52.6 | Low | 53 | Low | 236 Ų | 236 | 162.4 Ų | 162.4 | 89% | 0.891 | 80% | 0.798 | S | S | * | * | | | trans | -133.2 | 114.7 | 148.2 | -75.1 | -171.2 | 168.7 | 152.8 | -1.4 | 109.7 | S258 | R256-S258 VanDerWaalsContact C-N 3.31Å; R256-S258 PolarHBondContact O-N 3.12Å |
| 257 | N | 59.4 | Low | 53.2 | Low | 138 Ų | 138 | 158.8 Ų | 158.8 | 74% | 0.738 | 80% | 0.799 | S | S | * | * | | | trans | -82.1 | 71.6 | -175.9 | -64.9 | -34.4 | 0 | 0 | 0 | 111.2 | Q255 K259 | Q255-N257 PolarHBondContact OE1-ND2 2.77Å; N257-K259 PolarHBondContact O-N 3.48Å |
| 258 | S | 52.2 | Low | 52.9 | Low | 94 Ų | 94 | 158 Ų | 158 | 66% | 0.657 | 80% | 0.795 | S | S | * | * | | | trans | -84.4 | 102.3 | 179.9 | 56.9 | 0 | 0 | 0 | 0 | 112.3 | R256 Q260 | R256-S258 VanDerWaalsContact C-N 3.31Å; R256-S258 PolarHBondContact O-N 3.12Å; S258-Q260 PolarHBondContact O-N 3.11Å |
| 259 | K | 57.5 | Low | 52.8 | Low | 208 Ų | 208 | 154.5 Ų | 154.5 | 90% | 0.904 | 79% | 0.794 | S | S | * | * | | | trans | -67.4 | 94 | 166.4 | -66.3 | 177 | -179.7 | 175.3 | 0 | 109.8 | N257 | N257-K259 PolarHBondContact O-N 3.48Š|
| 260 | Q | 49.6 | Very low | 52.9 | Low | 156 Ų | 156 | 157.1 Ų | 157.1 | 73% | 0.729 | 80% | 0.798 | S | S | * | * | | | trans | -108.5 | 113.6 | 168.9 | -72.7 | -159.4 | 6.8 | 0 | 0 | 111.7 | S258 V262 | S258-Q260 PolarHBondContact O-N 3.11Å; Q260-V262 HydrophobicContact CB-CG2 4.17Å; Q260-V262 PolarHBondContact O-N 2.87Å |
| 261 | V | 55 | Low | 53.1 | Low | 130 Ų | 130 | 162 Ų | 162 | 79% | 0.788 | 80% | 0.8 | S | S | * | * | | | trans | -81.8 | 86.9 | 170.1 | 179.5 | 0 | 0 | 0 | 0 | 108.6 | K263 | V261-K263 HydrophobicContact CG1-CG 4.28Å; V261-K263 PolarHBondContact O-N 2.86Å; V261-K263 VanDerWaalsContact O-N 3.1Å |
| 262 | V | 48 | Very low | 53.3 | Low | 98 Ų | 98 | 160.4 Ų | 160.4 | 59% | 0.594 | 80% | 0.803 | S | S | * | * | | | trans | -81.3 | 88.3 | 177.5 | -176.8 | 0 | 0 | 0 | 0 | 110.1 | Q260 T264 | Q260-V262 HydrophobicContact CB-CG2 4.17Å; Q260-V262 PolarHBondContact O-N 2.87Å; V262-T264 HydrophobicContact CG1-CG2 3.7Å; V262-T264 PolarHBondContact O-N 3.01Å; V262-T264 VanDerWaalsContact O-N 3.14Å |
| 263 | K | 57.1 | Low | 52.9 | Low | 190 Ų | 190 | 160.9 Ų | 160.9 | 83% | 0.826 | 80% | 0.799 | S | S | * | * | | | trans | -75.2 | 87.9 | 168.3 | -77.9 | -178.8 | 177.1 | 177.2 | 0 | 110.6 | V261 | V261-K263 HydrophobicContact CG1-CG 4.28Å; V261-K263 PolarHBondContact O-N 2.86Å; V261-K263 VanDerWaalsContact O-N 3.1Å |
| 264 | T | 57 | Low | 52.7 | Low | 118 Ų | 118 | 156.7 Ų | 156.7 | 72% | 0.724 | 79% | 0.792 | S | S | * | * | | | trans | -109.9 | 82.2 | 172.4 | 45.9 | 0 | 0 | 0 | 0 | 112.8 | V262 | V262-T264 HydrophobicContact CG1-CG2 3.7Å; V262-T264 PolarHBondContact O-N 3.01Å; V262-T264 VanDerWaalsContact O-N 3.14Å |
| 265 | R | 51.3 | Low | 52.6 | Low | 228 Ų | 228 | 155.2 Ų | 155.2 | 86% | 0.86 | 79% | 0.785 | S | S | * | * | | | trans | 24.6 | 114.3 | 145.1 | -55.7 | 176.1 | 77.4 | 175.1 | 6 | 117.1 | | |
| 266 | S | 53.1 | Low | 52.2 | Low | 130 Ų | 130 | 153.4 Ų | 153.4 | 91% | 0.909 | 79% | 0.789 | S | S | * | * | | | trans | -54.9 | 135.3 | 150.2 | 40.7 | 0 | 0 | 0 | 0 | 110.7 | | |
| 267 | A | 52.4 | Low | 52 | Low | 99 Ų | 99 | 147.3 Ų | 147.3 | 82% | 0.818 | 78% | 0.783 | S | S | * | * | | | trans | -143.3 | 153.3 | 172.5 | 0 | 0 | 0 | 0 | 0 | 109.4 | | |
| 268 | C | 48.7 | Very low | 51.3 | Low | 101 Ų | 101 | 146.7 Ų | 146.7 | 68% | 0.682 | 79% | 0.788 | S | S | * | * | | | trans | -80.3 | 145.3 | -164.8 | 60 | 0 | 0 | 0 | 0 | 114.7 | | |
| 269 | L | 50.2 | Low | 51.1 | Low | 179 Ų | 179 | 152 Ų | 152 | 94% | 0.937 | 80% | 0.799 | S | S | * | * | | | trans | -114.3 | 116.4 | 145.4 | -75.9 | 173.4 | 0 | 0 | 0 | 108.2 | | |
| 270 | R | 51.4 | Low | 50.3 | Low | 207 Ų | 207 | 150.2 Ų | 150.2 | 78% | 0.781 | 79% | 0.792 | S | S | * | * | | | trans | -73 | 140.1 | -172.2 | -72.8 | 177.9 | 162.8 | -166.4 | -8.5 | 111.5 | T272 | R270-T272 PolarHBondContact O-N 3.14Š|
| 271 | K | 51.9 | Low | 50.3 | Low | 171 Ų | 171 | 151.8 Ų | 151.8 | 74% | 0.743 | 80% | 0.799 | S | S | * | * | | | trans | -68.2 | 106.8 | 170.3 | -71.3 | 174.3 | 179.4 | 168.7 | 0 | 110.2 | S115 R273 | S115-K271 PolarHBondContact O-NZ 2.98Å; K271-R273 PolarHBondContact O-N 2.8Å; K271-R273 VanDerWaalsContact O-N 3.08Å |
| 272 | T | 56.8 | Low | 50 | Low | 140 Ų | 140 | 155.5 Ų | 155.5 | 86% | 0.859 | 80% | 0.799 | S | S | * | * | | | trans | -80 | 84 | 171.7 | 41.6 | 0 | 0 | 0 | 0 | 111.5 | R270 S274 | R270-T272 PolarHBondContact O-N 3.14Å; T272-S274 PolarHBondContact O-N 3.44Å |
| 273 | R | 45.3 | Very low | 50 | Low | 211 Ų | 211 | 160.7 Ų | 160.7 | 80% | 0.796 | 81% | 0.813 | S | S | * | * | | | trans | -72 | 87.7 | 174.8 | -178.7 | -172.8 | 172.6 | -169.5 | -1.7 | 111 | K271 Q275 | K271-R273 PolarHBondContact O-N 2.8Å; K271-R273 VanDerWaalsContact O-N 3.08Å; R273-Q275 PolarHBondContact O-N 2.71Å |
| 274 | S | 47 | Very low | 49.4 | Very low | 109 Ų | 109 | 156 Ų | 156 | 76% | 0.762 | 81% | 0.811 | S | S | * | * | | | trans | -64.2 | 129.2 | 169.5 | -172.2 | 0 | 0 | 0 | 0 | 110.8 | T272 | T272-S274 PolarHBondContact O-N 3.44Š|
| 275 | Q | 54 | Low | 49.1 | Very low | 161 Ų | 161 | 162.7 Ų | 162.7 | 75% | 0.752 | 82% | 0.823 | S | S | * | * | | | trans | -104.4 | 113 | 179.5 | -60.1 | -173.5 | 21.9 | 0 | 0 | 110.4 | R273 | R273-Q275 PolarHBondContact O-N 2.71Š|
| 276 | S | 46.1 | Very low | 49.2 | Very low | 117 Ų | 117 | 160.3 Ų | 160.3 | 82% | 0.818 | 82% | 0.818 | S | S | * | * | | | trans | -148.8 | 34.3 | 175.8 | 58.5 | 0 | 0 | 0 | 0 | 114.1 | | |
| 277 | S | 47.6 | Very low | 48.9 | Very low | 109 Ų | 109 | 165.5 Ų | 165.5 | 76% | 0.762 | 82% | 0.818 | S | S | * | * | | | trans | -130.6 | 158.1 | 168 | 60.5 | 0 | 0 | 0 | 0 | 111.4 | | |
| 278 | C | 46.1 | Very low | 48.8 | Very low | 125 Ų | 125 | 165.1 Ų | 165.1 | 85% | 0.845 | 82% | 0.815 | S | S | * | * | | | trans | 63.9 | 72.7 | 177.5 | -62 | 0 | 0 | 0 | 0 | 117.1 | | |
| 279 | K | 46 | Very low | 48.9 | Very low | 204 Ų | 204 | 170.2 Ų | 170.2 | 89% | 0.887 | 83% | 0.826 | S | S | * | * | S | Bend | trans | -125.8 | 127.2 | 138.4 | -74 | -170.2 | 178.1 | 178.6 | 0 | 110.3 | | |
| 280 | F | 40.9 | Very low | 48.8 | Very low | 171 Ų | 171 | 167.1 Ų | 167.1 | 75% | 0.75 | 81% | 0.814 | S | S | * | * | | | trans | 66.4 | 57.6 | 169.7 | -93.5 | -92.3 | 0 | 0 | 0 | 119.8 | R282 | F280-R282 VanDerWaalsContact C-N 3.29Å; F280-R282 HydrophobicContact CD1-CB 3.95Å; F280-R282 HydrophobicContact CE1-CB 3.97Å; F280-R282 PolarHBondContact O-N 3.1Å; F280-R282 VanDerWaalsContact O-N 3.16Å |
| 281 | E | 50 | Low | 48.5 | Very low | 190 Ų | 190 | 165.9 Ų | 165.9 | 89% | 0.888 | 82% | 0.817 | S | S | * | * | | | trans | -70.4 | 91.9 | 135.1 | -175.5 | -177.8 | -163.6 | 0 | 0 | 109 | | |
| 282 | R | 49.8 | Very low | 48.3 | Very low | 208 Ų | 208 | 166.2 Ų | 166.2 | 79% | 0.785 | 82% | 0.819 | S | S | * | * | | | trans | -173.2 | 141.1 | 162 | -104.3 | 154.4 | -164.3 | -161.5 | 4.1 | 110.4 | F280 | F280-R282 VanDerWaalsContact C-N 3.29Å; F280-R282 HydrophobicContact CD1-CB 3.95Å; F280-R282 HydrophobicContact CE1-CB 3.97Å; F280-R282 PolarHBondContact O-N 3.1Å; F280-R282 VanDerWaalsContact O-N 3.16Å |
| 283 | K | 47.3 | Very low | 48.3 | Very low | 206 Ų | 206 | 168.3 Ų | 168.3 | 90% | 0.896 | 84% | 0.835 | S | S | * | * | | | trans | 75.2 | 68.7 | 178 | -55.7 | -178.2 | 178.5 | 178.7 | 0 | 117.6 | | |
| 284 | A | 44 | Very low | 48.4 | Very low | 93 Ų | 93 | 166.2 Ų | 166.2 | 77% | 0.769 | 84% | 0.837 | S | S | * | * | | | trans | -138.1 | 12.6 | 153.9 | 0 | 0 | 0 | 0 | 0 | 114.8 | K286 | A284-K286 PolarHBondContact O-N 2.73Š|
| 285 | R | 51.1 | Low | 48.5 | Very low | 258 Ų | 258 | 169.2 Ų | 169.2 | 97% | 0.974 | 84% | 0.841 | S | S | * | * | | | trans | -77.2 | 48.7 | 167.5 | -74.9 | -166.1 | 177.2 | -150.7 | 2 | 112.2 | | |
| 286 | K | 53.7 | Low | 48.2 | Very low | 177 Ų | 177 | 169.6 Ų | 169.6 | 77% | 0.77 | 85% | 0.845 | S | S | * | * | | | trans | -156 | 117.3 | 164.5 | -62.9 | -169 | -179.8 | -170.6 | 0 | 103.1 | A284 | A284-K286 PolarHBondContact O-N 2.73Š|
| 287 | W | 45.7 | Very low | 48.3 | Very low | 239 Ų | 239 | 172.7 Ų | 172.7 | 91% | 0.905 | 85% | 0.847 | S | S | * | * | | | cis | -126.4 | 112.8 | 34.2 | -55.8 | -67.2 | 0 | 0 | 0 | 114.4 | | |
| 288 | A | 51.2 | Low | 48.4 | Very low | 92 Ų | 92 | 176.7 Ų | 176.7 | 76% | 0.76 | 85% | 0.852 | S | S | * | * | S | Bend | trans | -120.5 | 138.6 | 146.1 | 0 | 0 | 0 | 0 | 0 | 106.6 | | |
| 289 | K | 51.3 | Low | 48.5 | Very low | 208 Ų | 208 | 180.1 Ų | 180.1 | 90% | 0.904 | 85% | 0.853 | S | S | * | * | S | Bend | trans | 65.1 | 74 | -175.9 | -56.6 | -176.4 | 177.1 | -176.3 | 0 | 117 | | |
| 290 | T | 47 | Very low | 48.7 | Very low | 113 Ų | 113 | 178.4 Ų | 178.4 | 69% | 0.693 | 85% | 0.85 | S | S | * | * | | | trans | -175.4 | 126.1 | 140.2 | 39.6 | 0 | 0 | 0 | 0 | 107.1 | | |
| 291 | Q | 45.8 | Very low | 49.3 | Very low | 181 Ų | 181 | 179 Ų | 179 | 85% | 0.846 | 86% | 0.858 | S | S | * | * | | | cis | -151.1 | 154.9 | -3.1 | -130.4 | 177.5 | 2.5 | 0 | 0 | 108.7 | | |
| 292 | K | 47.9 | Very low | 49.3 | Very low | 179 Ų | 179 | 178.1 Ų | 178.1 | 78% | 0.778 | 86% | 0.856 | S | S | * | * | | | trans | -80 | 151.1 | 150 | -84.2 | -166.6 | 176.1 | -167.6 | 0 | 107.5 | | |
| 293 | P | 56.6 | Low | 49.2 | Very low | 183 Ų | 183 | 175.4 Ų | 175.4 | 100% | 1.188 | 86% | 0.862 | S | S | * | * | | | | -82.5 | 0 | 59.9 | -23.8 | 37.2 | 0 | 0 | 0 | 115.7 | | |