| 1 | M | 33.9 | Very low | 34.7 | Very low | 209 Ų | 209 | 152.2 Ų | 152.2 | 100% | 1.03 | 79% | 0.793 | S | S | * | * | | | | 0 | 114.8 | 0 | -63.4 | 160.5 | 179.6 | 0 | 0 | 106.4 | | |
| 2 | N | 31.3 | Very low | 34.6 | Very low | 148 Ų | 148 | 156.6 Ų | 156.6 | 79% | 0.791 | 80% | 0.802 | S | S | * | * | | | cis | 58.6 | 138.4 | 7.5 | -153.6 | 5.6 | 0 | 0 | 0 | 115.3 | | |
| 3 | I | 41.3 | Very low | 34.6 | Very low | 135 Ų | 135 | 157.7 Ų | 157.7 | 69% | 0.692 | 81% | 0.809 | S | S | * | * | | | trans | 61.4 | 134 | -167 | -20.3 | 178.2 | 0 | 0 | 0 | 110.3 | | |
| 4 | I | 44.1 | Very low | 34.4 | Very low | 157 Ų | 157 | 162.8 Ų | 162.8 | 81% | 0.805 | 81% | 0.813 | S | S | * | * | | | cis | -142.7 | 151.9 | 29.5 | -71.4 | 165 | 0 | 0 | 0 | 109.4 | | |
| 5 | Q | 38 | Very low | 34.5 | Very low | 135 Ų | 135 | 159.8 Ų | 159.8 | 63% | 0.631 | 81% | 0.814 | S | S | * | * | | | cis | -175.4 | 163.9 | -26.6 | -152.3 | 177.7 | -49.2 | 0 | 0 | 109 | | |
| 6 | D | 30.8 | Very low | 34.4 | Very low | 124 Ų | 124 | 160 Ų | 160 | 66% | 0.663 | 82% | 0.817 | S | S | * | * | | | trans | 24.4 | 131.7 | 154 | -65.4 | -26 | 0 | 0 | 0 | 122.1 | | |
| 7 | K | 33 | Very low | 34.1 | Very low | 196 Ų | 196 | 154.7 Ų | 154.7 | 85% | 0.852 | 81% | 0.812 | S | S | * | * | | | | -164.5 | 157.3 | 95.8 | -106.5 | 174.6 | -175.6 | -177.5 | 0 | 114.6 | | |
| 8 | L | 36.7 | Very low | 34.1 | Very low | 177 Ų | 177 | 152.3 Ų | 152.3 | 93% | 0.927 | 81% | 0.81 | S | S | * | * | | | trans | 66.3 | 68.8 | 171.4 | -57.3 | -179.8 | 0 | 0 | 0 | 116.8 | | |
| 9 | G | 29.8 | Very low | 34.3 | Very low | 69 Ų | 69 | 153.6 Ų | 153.6 | 71% | 0.711 | 81% | 0.813 | S | S | * | * | | | trans | -142.5 | 56.3 | 165.6 | 0 | 0 | 0 | 0 | 0 | 112.5 | | |
| 10 | N | 29.2 | Very low | 34 | Very low | 158 Ų | 158 | 153.1 Ų | 153.1 | 85% | 0.845 | 81% | 0.811 | S | S | * | * | | | trans | -170.4 | 120.6 | 169.3 | -95.4 | -39.7 | 0 | 0 | 0 | 109.7 | | |
| 11 | E | 33.3 | Very low | 34.1 | Very low | 166 Ų | 166 | 150.8 Ų | 150.8 | 78% | 0.776 | 81% | 0.807 | S | S | * | * | | | trans | 165.8 | 60.2 | 151.2 | -92.6 | -45.8 | 133.4 | 0 | 0 | 110.2 | | |
| 12 | F | 33.8 | Very low | 34.2 | Very low | 205 Ų | 205 | 147.8 Ų | 147.8 | 90% | 0.899 | 80% | 0.795 | S | S | * | * | S | Bend | trans | -151.3 | 23 | 168.1 | -144.7 | -99 | 0 | 0 | 0 | 115 | | |
| 13 | L | 34.8 | Very low | 34.3 | Very low | 171 Ų | 171 | 151.1 Ų | 151.1 | 90% | 0.895 | 80% | 0.803 | S | S | * | * | S | Bend | trans | -141.7 | 62.3 | 173.1 | -78.6 | -178.8 | 0 | 0 | 0 | 111.5 | | |
| 14 | R | 31.6 | Very low | 33.8 | Very low | 229 Ų | 229 | 148 Ų | 148 | 86% | 0.864 | 81% | 0.805 | S | S | * | * | | | trans | -157.1 | 65.1 | 163.7 | -140.5 | 174.7 | -67.8 | -100.4 | 2.2 | 114.8 | | |
| 15 | S | 36.4 | Very low | 33.2 | Very low | 118 Ų | 118 | 146 Ų | 146 | 83% | 0.825 | 81% | 0.811 | S | S | * | * | S | Bend | trans | -136.1 | 115.2 | 163.4 | 57.9 | 0 | 0 | 0 | 0 | 111.2 | | |
| 16 | N | 31.9 | Very low | 32.9 | Very low | 163 Ų | 163 | 143.1 Ų | 143.1 | 87% | 0.872 | 82% | 0.818 | S | S | * | * | | | trans | -41 | 153.4 | -177.5 | -46 | -27.7 | 0 | 0 | 0 | 115.9 | | |
| 17 | G | 30.4 | Very low | 33 | Very low | 70 Ų | 70 | 145.8 Ų | 145.8 | 72% | 0.722 | 83% | 0.828 | S | S | * | * | | | cis | 155.4 | 173 | -4.5 | 0 | 0 | 0 | 0 | 0 | 113.6 | | |
| 18 | S | 33.2 | Very low | 33.2 | Very low | 111 Ų | 111 | 144.2 Ų | 144.2 | 78% | 0.776 | 83% | 0.828 | S | S | * | * | | | trans | 33 | 102 | 154.5 | -171.1 | 0 | 0 | 0 | 0 | 120.4 | | |
| 19 | M | 38.1 | Very low | 33.1 | Very low | 178 Ų | 178 | 144.1 Ų | 144.1 | 88% | 0.877 | 83% | 0.825 | S | S | * | * | | | | 176.9 | 168.6 | 110.6 | -96.1 | -172.6 | 175 | 0 | 0 | 112 | | |
| 20 | D | 28.3 | Very low | 33.2 | Very low | 142 Ų | 142 | 149.2 Ų | 149.2 | 76% | 0.759 | 83% | 0.827 | S | S | * | * | | | trans | -100.5 | 170.6 | -153.7 | -53.7 | -93.6 | 0 | 0 | 0 | 116.8 | | |
| 21 | S | 36.6 | Very low | 33.2 | Very low | 105 Ų | 105 | 147.2 Ų | 147.2 | 73% | 0.734 | 83% | 0.826 | S | S | * | * | | | trans | 92.7 | 132.3 | 152.8 | -51.7 | 0 | 0 | 0 | 0 | 119.5 | | |
| 22 | N | 35.7 | Very low | 33.2 | Very low | 147 Ų | 147 | 146.7 Ų | 146.7 | 79% | 0.786 | 82% | 0.823 | S | S | * | * | | | trans | 66 | 101.4 | 162.1 | -54.7 | -26.6 | 0 | 0 | 0 | 118.1 | | |
| 23 | F | 33.7 | Very low | 33.4 | Very low | 218 Ų | 218 | 144.3 Ų | 144.3 | 96% | 0.956 | 82% | 0.819 | S | S | * | * | | | | -167.5 | 158.6 | 105.2 | -109.5 | -78.6 | 0 | 0 | 0 | 110.8 | | |
| 24 | G | 30.7 | Very low | 33.4 | Very low | 70 Ų | 70 | 142 Ų | 142 | 72% | 0.722 | 81% | 0.814 | S | S | * | * | | | trans | -74.5 | 150.6 | -174.2 | 0 | 0 | 0 | 0 | 0 | 114.5 | G26 | G24-G26 PolarHBondContact O-N 3.33Š|
| 25 | A | 31.8 | Very low | 34 | Very low | 113 Ų | 113 | 137.1 Ų | 137.1 | 93% | 0.934 | 81% | 0.812 | S | S | * | * | | | trans | -71.4 | 109.3 | -174.4 | 0 | 0 | 0 | 0 | 0 | 113.2 | | |
| 26 | G | 32.1 | Very low | 33.8 | Very low | 75 Ų | 75 | 138.6 Ų | 138.6 | 77% | 0.773 | 82% | 0.816 | S | S | * | * | | | trans | -83.2 | 156.3 | 168.4 | 0 | 0 | 0 | 0 | 0 | 113.1 | G24 | G24-G26 PolarHBondContact O-N 3.33Š|
| 27 | M | 31.7 | Very low | 33.9 | Very low | 180 Ų | 180 | 135.4 Ų | 135.4 | 89% | 0.887 | 81% | 0.812 | S | S | * | * | | | trans | -73.8 | 153.2 | 176.9 | -61.7 | 159.7 | 57.3 | 0 | 0 | 112.4 | | |
| 28 | I | 37.8 | Very low | 33.9 | Very low | 164 Ų | 164 | 137 Ų | 137 | 84% | 0.841 | 81% | 0.812 | S | S | * | * | | | | -174.1 | 140.5 | 124.9 | -93.6 | 150.9 | 0 | 0 | 0 | 108.6 | | |
| 29 | M | 35 | Very low | 33.8 | Very low | 175 Ų | 175 | 141.8 Ų | 141.8 | 86% | 0.862 | 82% | 0.82 | S | S | * | * | | | trans | -96.5 | 141.8 | -177.3 | -71.4 | -108.9 | -70 | 0 | 0 | 112.2 | | |
| 30 | F | 30.5 | Very low | 33.6 | Very low | 176 Ų | 176 | 139.3 Ų | 139.3 | 77% | 0.772 | 81% | 0.814 | S | S | * | * | | | trans | -84.4 | 140.1 | 164.9 | -84.6 | -100.5 | 0 | 0 | 0 | 111.1 | H32 | F30-H32 AromaticContact CD1-NE2 3.59Š|
| 31 | S | 29.1 | Very low | 33.7 | Very low | 116 Ų | 116 | 144.2 Ų | 144.2 | 81% | 0.811 | 82% | 0.822 | S | S | * | * | | | trans | -106.9 | 112 | 171.2 | -66.4 | 0 | 0 | 0 | 0 | 109.8 | | |
| 32 | H | 33.8 | Very low | 33.5 | Very low | 154 Ų | 154 | 147.2 Ų | 147.2 | 71% | 0.713 | 83% | 0.829 | S | S | * | * | | | trans | -122.8 | 147.3 | 176.5 | -79 | -69.2 | 0 | 0 | 0 | 112.8 | F30 | F30-H32 AromaticContact CD1-NE2 3.59Š|
| 33 | L | 37.4 | Very low | 33.4 | Very low | 156 Ų | 156 | 145.9 Ų | 145.9 | 82% | 0.817 | 83% | 0.831 | S | S | * | * | P | Polyproline II helix | trans | -77.6 | 146.1 | -178.7 | -66.4 | 69.5 | 0 | 0 | 0 | 111.2 | | |
| 34 | P | 36 | Very low | 33.3 | Very low | 121 Ų | 121 | 140.4 Ų | 140.4 | 79% | 0.786 | 83% | 0.826 | S | S | * | * | P | Polyproline II helix | trans | -79.5 | 135.8 | 160.8 | 32.3 | -31.5 | 0 | 0 | 0 | 111 | | |
| 35 | P | 43.6 | Very low | 33.5 | Very low | 128 Ų | 128 | 146.1 Ų | 146.1 | 83% | 0.831 | 83% | 0.834 | S | S | * | * | P | Polyproline II helix | trans | -86.2 | 165.6 | -179.9 | 34.4 | -35.8 | 0 | 0 | 0 | 113.8 | | |
| 36 | V | 32.1 | Very low | 33.5 | Very low | 149 Ų | 149 | 146 Ų | 146 | 90% | 0.903 | 83% | 0.826 | S | S | * | * | P | Polyproline II helix | trans | -89.2 | 140.2 | 177.2 | 176.5 | 0 | 0 | 0 | 0 | 111.1 | | |
| 37 | A | 33.6 | Very low | 33.5 | Very low | 96 Ų | 96 | 149.4 Ų | 149.4 | 79% | 0.793 | 83% | 0.832 | S | S | * | * | | | trans | -140.4 | 140.8 | 164.3 | 0 | 0 | 0 | 0 | 0 | 111.2 | | |
| 38 | S | 31.9 | Very low | 33.5 | Very low | 104 Ų | 104 | 149.1 Ų | 149.1 | 73% | 0.727 | 83% | 0.83 | S | S | * | * | | | trans | -95.6 | 151.3 | -177.3 | 53.7 | 0 | 0 | 0 | 0 | 112.7 | | |
| 39 | F | 30.9 | Very low | 33.2 | Very low | 211 Ų | 211 | 150.7 Ų | 150.7 | 93% | 0.925 | 83% | 0.834 | S | S | * | * | | | trans | -136.2 | 136.7 | 162.9 | -99.8 | -78.7 | 0 | 0 | 0 | 113.9 | | |
| 40 | T | 33.3 | Very low | 32.8 | Very low | 125 Ų | 125 | 151.4 Ų | 151.4 | 77% | 0.767 | 84% | 0.835 | S | S | * | * | | | trans | -83.1 | 143.1 | -173.4 | -48.7 | 0 | 0 | 0 | 0 | 111.8 | | |
| 41 | R | 30.6 | Very low | 32.8 | Very low | 246 Ų | 246 | 150.8 Ų | 150.8 | 93% | 0.928 | 84% | 0.839 | S | S | * | * | | | trans | -78.4 | 126.7 | 165.8 | -77.7 | -168.3 | 175.2 | -156.8 | -0.9 | 110.5 | | |
| 42 | L | 32.1 | Very low | 33.3 | Very low | 167 Ų | 167 | 150.9 Ų | 150.9 | 87% | 0.874 | 84% | 0.837 | S | S | * | * | | | trans | -114.9 | 147.4 | 161.8 | -80.9 | 169.3 | 0 | 0 | 0 | 110.1 | | |
| 43 | S | 34.2 | Very low | 33.8 | Very low | 119 Ų | 119 | 148.6 Ų | 148.6 | 83% | 0.832 | 84% | 0.836 | S | S | * | * | | | trans | -94.1 | 147.3 | 178.5 | 50.2 | 0 | 0 | 0 | 0 | 111.7 | | |
| 44 | A | 32.2 | Very low | 33.4 | Very low | 103 Ų | 103 | 149.8 Ų | 149.8 | 85% | 0.851 | 84% | 0.837 | S | S | * | * | | | trans | -127.5 | 145 | 168 | 0 | 0 | 0 | 0 | 0 | 110.2 | | |
| 45 | H | 33.3 | Very low | 33.2 | Very low | 190 Ų | 190 | 150.7 Ų | 150.7 | 88% | 0.88 | 84% | 0.836 | S | S | * | * | | | trans | -108.6 | 164.6 | -177.3 | -124.3 | -103.3 | 0 | 0 | 0 | 111.4 | | |
| 46 | S | 33.4 | Very low | 32.5 | Very low | 111 Ų | 111 | 151.8 Ų | 151.8 | 78% | 0.776 | 83% | 0.834 | S | S | * | * | | | trans | -65.9 | 146.2 | -174.5 | -40.6 | 0 | 0 | 0 | 0 | 115.2 | | |
| 47 | V | 30.9 | Very low | 32.5 | Very low | 146 Ų | 146 | 153 Ų | 153 | 89% | 0.885 | 83% | 0.833 | S | S | * | * | | | trans | -138.3 | 149.1 | 148.1 | -177.8 | 0 | 0 | 0 | 0 | 108.5 | | |
| 48 | M | 31.9 | Very low | 32.3 | Very low | 174 Ų | 174 | 155.2 Ų | 155.2 | 86% | 0.857 | 83% | 0.831 | S | S | * | * | | | trans | -99.4 | 149.9 | 178.8 | -63.8 | 157.8 | 50.1 | 0 | 0 | 111.5 | | |
| 49 | Q | 31.2 | Very low | 32.4 | Very low | 198 Ų | 198 | 157.6 Ų | 157.6 | 93% | 0.925 | 83% | 0.828 | S | S | * | * | | | trans | -156.3 | 175.7 | 149.1 | -122 | 168.8 | 3.9 | 0 | 0 | 112.6 | | |
| 50 | E | 26.1 | Very low | 32.3 | Very low | 189 Ų | 189 | 157.2 Ų | 157.2 | 88% | 0.883 | 83% | 0.826 | S | S | * | * | | | trans | -101.7 | 177 | -149.7 | -64.2 | -175.8 | 98.9 | 0 | 0 | 116.9 | | |
| 51 | L | 31.1 | Very low | 32.1 | Very low | 163 Ų | 163 | 157.2 Ų | 157.2 | 85% | 0.853 | 82% | 0.817 | S | S | * | * | | | trans | -60.4 | 174.8 | 173.7 | -69 | 171.9 | 0 | 0 | 0 | 112.8 | | |
| 52 | P | 39.3 | Very low | 32 | Very low | 119 Ų | 119 | 157.1 Ų | 157.1 | 77% | 0.773 | 82% | 0.817 | S | S | * | * | | | cis | -148.5 | -149.1 | 33.3 | 51.3 | -28.3 | 0 | 0 | 0 | 114.9 | | |
| 53 | P | 44.7 | Very low | 31.8 | Very low | 105 Ų | 105 | 156.1 Ų | 156.1 | 68% | 0.682 | 81% | 0.813 | S | S | * | * | | | | -131.9 | 176.7 | -124.3 | 32 | -6.2 | 0 | 0 | 0 | 117.1 | | |
| 54 | Q | 30.3 | Very low | 31.5 | Very low | 182 Ų | 182 | 156 Ų | 156 | 85% | 0.85 | 81% | 0.812 | S | S | * | * | | | trans | -160.7 | 121.6 | 153.7 | -118.5 | 140.4 | 104.4 | 0 | 0 | 115.8 | | |
| 55 | D | 29.7 | Very low | 31.5 | Very low | 140 Ų | 140 | 156.8 Ų | 156.8 | 75% | 0.749 | 81% | 0.808 | S | S | * | * | | | trans | 43.1 | 94.1 | 139.2 | -59.6 | -17.2 | 0 | 0 | 0 | 123.9 | | |
| 56 | L | 30.3 | Very low | 31.1 | Very low | 151 Ų | 151 | 155.8 Ų | 155.8 | 79% | 0.791 | 81% | 0.809 | S | S | * | * | | | | 24.5 | 116.4 | 115.1 | -62.8 | 171.3 | 0 | 0 | 0 | 120.1 | | |
| 57 | I | 30.8 | Very low | 30.8 | Very low | 175 Ų | 175 | 156.5 Ų | 156.5 | 90% | 0.897 | 81% | 0.813 | S | S | * | * | | | trans | -127.2 | 144.8 | 142.4 | -64.1 | -175.9 | 0 | 0 | 0 | 109 | | |
| 58 | L | 30.7 | Very low | 30.7 | Very low | 141 Ų | 141 | 155.3 Ų | 155.3 | 74% | 0.738 | 81% | 0.811 | S | S | * | * | | | trans | -109.2 | 141.9 | -166.3 | -83.6 | 165.1 | 0 | 0 | 0 | 114.5 | | |
| 59 | K | 33.6 | Very low | 30.6 | Very low | 155 Ų | 155 | 154 Ų | 154 | 67% | 0.674 | 81% | 0.813 | S | S | * | * | | | trans | 31.6 | 131.8 | 147.8 | -79 | -166 | 159 | -146.9 | 0 | 119.9 | E61 | K59-E61 WeakPolarHBondContact CD-OE2 3.22Å; K59-E61 WeakPolarHBondContact CE-OE2 3.46Å; K59-E61 IonicContact NZ-OE1 2.7Å; K59-E61 PolarHBondContact NZ-OE1 3.25Å; K59-E61 IonicContact NZ-OE2 2.68Å; K59-E61 PolarHBondContact NZ-OE2 2.65Å |
| 60 | K | 28.8 | Very low | 30.5 | Very low | 203 Ų | 203 | 148 Ų | 148 | 88% | 0.883 | 80% | 0.804 | S | S | * | * | | | | -145.3 | 111.6 | 128.6 | -160.8 | 164.4 | -173.4 | 174.6 | 0 | 112.2 | | |
| 61 | E | 28.8 | Very low | 30.6 | Very low | 125 Ų | 125 | 144.5 Ų | 144.5 | 58% | 0.584 | 80% | 0.8 | S | S | * | * | | | trans | -73.4 | 152.2 | 164.4 | -71.6 | 129.2 | 132 | 0 | 0 | 110.8 | K59 | K59-E61 WeakPolarHBondContact CD-OE2 3.22Å; K59-E61 WeakPolarHBondContact CE-OE2 3.46Å; K59-E61 IonicContact NZ-OE1 2.7Å; K59-E61 PolarHBondContact NZ-OE1 3.25Å; K59-E61 IonicContact NZ-OE2 2.68Å; K59-E61 PolarHBondContact NZ-OE2 2.65Å |
| 62 | R | 28.6 | Very low | 30.5 | Very low | 244 Ų | 244 | 146 Ų | 146 | 92% | 0.921 | 80% | 0.803 | S | S | * | * | | | trans | -156.8 | 112.4 | 152.7 | -160.9 | 172.8 | -164.7 | 162 | 4.8 | 110.3 | | |
| 63 | D | 27.5 | Very low | 29.9 | Very low | 146 Ų | 146 | 144.3 Ų | 144.3 | 78% | 0.781 | 81% | 0.807 | S | S | * | * | P | Polyproline II helix | trans | -78.3 | 164.5 | -177.5 | -60 | -87 | 0 | 0 | 0 | 114 | | |
| 64 | S | 27.4 | Very low | 29 | Very low | 117 Ų | 117 | 143.2 Ų | 143.2 | 82% | 0.818 | 82% | 0.815 | S | S | * | * | P | Polyproline II helix | trans | -71.6 | 155.2 | 173.3 | -54.6 | 0 | 0 | 0 | 0 | 112.9 | | |
| 65 | P | 33 | Very low | 29 | Very low | 118 Ų | 118 | 143.5 Ų | 143.5 | 77% | 0.766 | 82% | 0.816 | S | S | * | * | P | Polyproline II helix | trans | -92.1 | 121.6 | 164.7 | 33.8 | -28.3 | 0 | 0 | 0 | 111.8 | | |
| 66 | D | 24.6 | Very low | 29 | Very low | 169 Ų | 169 | 146.4 Ų | 146.4 | 90% | 0.904 | 83% | 0.825 | S | S | * | * | P | Polyproline II helix | trans | -91.5 | 137.7 | 156.5 | -92.2 | -44.8 | 0 | 0 | 0 | 109.4 | | |
| 67 | C | 26.8 | Very low | 28.9 | Very low | 126 Ų | 126 | 143.1 Ų | 143.1 | 85% | 0.851 | 83% | 0.828 | S | S | * | * | | | trans | -133.1 | 121.6 | 173.1 | -81.5 | 0 | 0 | 0 | 0 | 111 | | |
| 68 | S | 28.5 | Very low | 28.7 | Very low | 121 Ų | 121 | 138.6 Ų | 138.6 | 85% | 0.846 | 82% | 0.824 | S | S | * | * | | | trans | -85.4 | 157.4 | 177.1 | 53.5 | 0 | 0 | 0 | 0 | 113.1 | | |
| 69 | V | 31.6 | Very low | 28.6 | Very low | 148 Ų | 148 | 136.6 Ų | 136.6 | 90% | 0.897 | 83% | 0.827 | S | S | * | * | | | trans | -62.8 | 138 | -175 | -179.4 | 0 | 0 | 0 | 0 | 113.6 | | |
| 70 | G | 28 | Very low | 28.3 | Very low | 72 Ų | 72 | 134 Ų | 134 | 74% | 0.742 | 84% | 0.836 | S | S | * | * | | | trans | -128.1 | 158.1 | 162 | 0 | 0 | 0 | 0 | 0 | 110 | | |
| 71 | S | 28.9 | Very low | 28.2 | Very low | 115 Ų | 115 | 128.7 Ų | 128.7 | 80% | 0.804 | 83% | 0.829 | S | S | * | * | | | trans | -122.4 | 163.8 | -166.9 | -169.2 | 0 | 0 | 0 | 0 | 114 | | |
| 72 | Q | 28.9 | Very low | 28.3 | Very low | 193 Ų | 193 | 129.8 Ų | 129.8 | 90% | 0.902 | 84% | 0.844 | S | S | * | * | | | trans | 81.6 | 130 | 172.2 | -55.1 | -171.2 | -5.8 | 0 | 0 | 119.3 | | |
| 73 | G | 26.2 | Very low | 28.3 | Very low | 84 Ų | 84 | 121.8 Ų | 121.8 | 87% | 0.866 | 84% | 0.837 | S | S | * | * | | | trans | 115 | 121.6 | 135.4 | 0 | 0 | 0 | 0 | 0 | 117.6 | | |
| 74 | G | 27 | Very low | 28.3 | Very low | 82 Ų | 82 | 122.1 Ų | 122.1 | 85% | 0.845 | 84% | 0.839 | S | S | * | * | | | trans | 120.9 | 137.9 | 162.4 | 0 | 0 | 0 | 0 | 0 | 115.4 | | |
| 75 | H | 29.3 | Very low | 28.3 | Very low | 189 Ų | 189 | 126.5 Ų | 126.5 | 88% | 0.875 | 84% | 0.839 | S | S | * | * | | | trans | -102.9 | 163.1 | 175.7 | -81 | -85 | 0 | 0 | 0 | 112.2 | | |
| 76 | Q | 30 | Very low | 28.1 | Very low | 201 Ų | 201 | 127 Ų | 127 | 94% | 0.939 | 84% | 0.84 | S | S | * | * | | | trans | 95.7 | 120.7 | 137.6 | -147.8 | 164.9 | 94.9 | 0 | 0 | 119.3 | | |
| 77 | G | 27.3 | Very low | 28.5 | Very low | 82 Ų | 82 | 126.6 Ų | 126.6 | 85% | 0.845 | 83% | 0.832 | S | S | * | * | | | trans | 115.6 | 131.2 | 145.3 | 0 | 0 | 0 | 0 | 0 | 118.9 | | |
| 78 | G | 27.6 | Very low | 28.7 | Very low | 79 Ų | 79 | 125.1 Ų | 125.1 | 81% | 0.814 | 83% | 0.829 | S | S | * | * | | | trans | 102.8 | 76.4 | 132.8 | 0 | 0 | 0 | 0 | 0 | 121.3 | | |
| 79 | A | 28 | Very low | 28.8 | Very low | 99 Ų | 99 | 127.8 Ų | 127.8 | 82% | 0.818 | 83% | 0.83 | S | S | * | * | | | trans | 12.8 | 139.1 | 140.3 | 0 | 0 | 0 | 0 | 0 | 124.5 | | |
| 80 | A | 26.8 | Very low | 28.6 | Very low | 102 Ų | 102 | 124.3 Ų | 124.3 | 84% | 0.843 | 83% | 0.825 | S | S | * | * | | | trans | 83.4 | 162.6 | 132.5 | 0 | 0 | 0 | 0 | 0 | 122.9 | | |
| 81 | A | 28.4 | Very low | 28.9 | Very low | 91 Ų | 91 | 128.9 Ų | 128.9 | 75% | 0.752 | 83% | 0.831 | S | S | * | * | | | trans | 65.5 | 127.8 | -174.5 | 0 | 0 | 0 | 0 | 0 | 115.6 | | |
| 82 | V | 29.3 | Very low | 28.9 | Very low | 148 Ų | 148 | 133.2 Ų | 133.2 | 90% | 0.897 | 84% | 0.835 | S | S | * | * | | | cis | 76.7 | 118.5 | 31.4 | -172.6 | 0 | 0 | 0 | 0 | 113.8 | | |
| 83 | G | 29.8 | Very low | 28.9 | Very low | 75 Ų | 75 | 133.2 Ų | 133.2 | 77% | 0.773 | 84% | 0.835 | S | S | * | * | | | trans | 167.2 | 100.1 | 174.9 | 0 | 0 | 0 | 0 | 0 | 112.8 | | |
| 84 | D | 27.3 | Very low | 29 | Very low | 153 Ų | 153 | 138.2 Ų | 138.2 | 82% | 0.818 | 84% | 0.835 | S | S | * | * | | | trans | -71.9 | 149.9 | 174.4 | -59.9 | -77.3 | 0 | 0 | 0 | 112.3 | | |
| 85 | Y | 27.2 | Very low | 29 | Very low | 209 Ų | 209 | 144 Ų | 144 | 82% | 0.82 | 84% | 0.837 | S | S | * | * | | | trans | -147.9 | 131.3 | 160.3 | -131.4 | -89 | 0 | 0 | 0 | 112.8 | H87 | Y85-H87 AromaticContact CD1-CD2 3.89Š|
| 86 | V | 29 | Very low | 28.9 | Very low | 129 Ų | 129 | 143.3 Ų | 143.3 | 78% | 0.782 | 84% | 0.835 | S | S | * | * | | | trans | -103.5 | 133.1 | -179.9 | 175.8 | 0 | 0 | 0 | 0 | 109.4 | | |
| 87 | H | 31.9 | Very low | 28.8 | Very low | 160 Ų | 160 | 138.7 Ų | 138.7 | 74% | 0.741 | 82% | 0.824 | S | S | * | * | | | trans | -129.8 | 116.4 | 168.5 | -99.2 | -84.3 | 0 | 0 | 0 | 111.5 | Y85 | Y85-H87 AromaticContact CD1-CD2 3.89Š|
| 88 | A | 31.2 | Very low | 28.9 | Very low | 96 Ų | 96 | 143.7 Ų | 143.7 | 79% | 0.793 | 83% | 0.826 | S | S | * | * | | | trans | -77.8 | 136.3 | 171 | 0 | 0 | 0 | 0 | 0 | 110.6 | | |
| 89 | M | 31.5 | Very low | 28.9 | Very low | 176 Ų | 176 | 147.8 Ų | 147.8 | 87% | 0.867 | 82% | 0.823 | S | S | * | * | | | trans | -110.3 | 118.7 | 176.6 | -78.5 | -70.3 | -75.9 | 0 | 0 | 110.7 | | |
| 90 | G | 27.9 | Very low | 29 | Very low | 76 Ų | 76 | 150.8 Ų | 150.8 | 78% | 0.784 | 83% | 0.825 | S | S | * | * | P | Polyproline II helix | trans | -74.5 | 136.9 | 180 | 0 | 0 | 0 | 0 | 0 | 113 | | |
| 91 | I | 32.5 | Very low | 28.9 | Very low | 168 Ų | 168 | 156.5 Ų | 156.5 | 86% | 0.862 | 83% | 0.827 | S | S | * | * | P | Polyproline II helix | trans | -81.9 | 119.5 | -179.1 | -49.7 | 170.8 | 0 | 0 | 0 | 109.6 | | |
| 92 | K | 30.1 | Very low | 28.9 | Very low | 206 Ų | 206 | 163.8 Ų | 163.8 | 90% | 0.896 | 84% | 0.835 | S | S | * | * | P | Polyproline II helix | trans | -94.1 | 126 | 163.4 | -77.8 | -172.6 | 175.4 | -179.1 | 0 | 110.1 | | |
| 93 | Q | 28.8 | Very low | 28.8 | Very low | 192 Ų | 192 | 164.1 Ų | 164.1 | 90% | 0.897 | 83% | 0.831 | S | S | * | * | P | Polyproline II helix | trans | -78.4 | 136.4 | 167.1 | -65 | 178.6 | -5 | 0 | 0 | 109.5 | | |
| 94 | E | 28.1 | Very low | 29 | Very low | 189 Ų | 189 | 164 Ų | 164 | 88% | 0.883 | 82% | 0.817 | S | S | * | * | | | trans | -122.1 | 140 | 163.6 | -164.3 | 169.7 | 159.3 | 0 | 0 | 109.3 | | |
| 95 | K | 27.9 | Very low | 29.1 | Very low | 204 Ų | 204 | 164.8 Ų | 164.8 | 89% | 0.887 | 82% | 0.82 | S | S | * | * | P | Polyproline II helix | trans | -81 | 127.8 | -165.6 | -64.6 | 179.9 | 179.6 | 179.9 | 0 | 111 | | |
| 96 | Q | 25.5 | Very low | 29.2 | Very low | 175 Ų | 175 | 164.4 Ų | 164.4 | 82% | 0.818 | 82% | 0.818 | S | S | * | * | P | Polyproline II helix | trans | -74.5 | 130.1 | 167.5 | -55.6 | -162 | -94.2 | 0 | 0 | 109.5 | | |
| 97 | S | 28.5 | Very low | 29.5 | Very low | 103 Ų | 103 | 164.5 Ų | 164.5 | 72% | 0.72 | 82% | 0.822 | S | S | * | * | P | Polyproline II helix | trans | -82.5 | 139.6 | 167.3 | 47.9 | 0 | 0 | 0 | 0 | 110.8 | | |
| 98 | E | 29.6 | Very low | 29.3 | Very low | 187 Ų | 187 | 160.3 Ų | 160.3 | 87% | 0.874 | 82% | 0.822 | S | S | * | * | P | Polyproline II helix | trans | -82.9 | 134 | -178.5 | -58.9 | -179.1 | 126.6 | 0 | 0 | 111.3 | | |
| 99 | H | 28.5 | Very low | 29.1 | Very low | 166 Ų | 166 | 159.7 Ų | 159.7 | 77% | 0.769 | 83% | 0.825 | S | S | * | * | | | trans | -140.7 | 128.9 | 166.8 | -82.3 | -41.8 | 0 | 0 | 0 | 111.3 | | |
| 100 | D | 28.2 | Very low | 29.2 | Very low | 161 Ų | 161 | 159.7 Ų | 159.7 | 86% | 0.861 | 83% | 0.827 | S | S | * | * | | | trans | -60.1 | 135 | -172.9 | -70 | -72.3 | 0 | 0 | 0 | 114.2 | | |
| 101 | Y | 24.8 | Very low | 29.1 | Very low | 223 Ų | 223 | 159.6 Ų | 159.6 | 88% | 0.875 | 83% | 0.826 | S | S | * | * | | | trans | -116.3 | 79 | 164.2 | -94.7 | -84.9 | 0 | 0 | 0 | 111.3 | L103 | Y101-L103 PolarHBondContact O-N 3.02Š|
| 102 | R | 29.2 | Very low | 29.3 | Very low | 243 Ų | 243 | 163.1 Ų | 163.1 | 92% | 0.917 | 83% | 0.829 | S | S | * | * | | | trans | -59.3 | 129.7 | 166.3 | -132.5 | 177.8 | -175.8 | 134.8 | -1.7 | 109.5 | | |
| 103 | L | 28.2 | Very low | 29.2 | Very low | 155 Ų | 155 | 158.9 Ų | 158.9 | 81% | 0.812 | 83% | 0.826 | S | S | * | * | | | trans | -71.2 | 145.1 | 175.6 | -70.9 | 171.4 | 0 | 0 | 0 | 110.7 | Y101 L105 | Y101-L103 PolarHBondContact O-N 3.02Å; L103-L105 PolarHBondContact O-N 3.12Å |
| 104 | P | 32.7 | Very low | 29.1 | Very low | 74 Ų | 74 | 153 Ų | 153 | 48% | 0.481 | 82% | 0.817 | S | S | . | * | | | trans | -77.2 | 114.5 | 176.9 | -4.4 | 21.7 | 0 | 0 | 0 | 110.2 | R292 | P104-R292 VanDerWaalsContact CG-NH1 3.3Š|
| 105 | L | 30.2 | Very low | 29.1 | Very low | 168 Ų | 168 | 153.3 Ų | 153.3 | 88% | 0.88 | 82% | 0.818 | S | S | * | * | P | Polyproline II helix | trans | -67.8 | 148.8 | 162.6 | -64 | 170.4 | 0 | 0 | 0 | 109.7 | L103 | L103-L105 PolarHBondContact O-N 3.12Š|
| 106 | Y | 28.9 | Very low | 29.1 | Very low | 201 Ų | 201 | 150 Ų | 150 | 79% | 0.788 | 82% | 0.815 | S | S | * | * | P | Polyproline II helix | trans | -85.5 | 145 | 162.3 | -88.5 | -89 | 0 | 0 | 0 | 109.3 | G108 | Y106-G108 PolarHBondContact O-N 2.82Š|
| 107 | P | 34.8 | Very low | 29.2 | Very low | 131 Ų | 131 | 149 Ų | 149 | 85% | 0.851 | 81% | 0.814 | S | S | * | * | P | Polyproline II helix | trans | -76.4 | 122.6 | 179.2 | -10.4 | 27.4 | 0 | 0 | 0 | 111.3 | | |
| 108 | G | 27.8 | Very low | 29 | Very low | 72 Ų | 72 | 152.7 Ų | 152.7 | 74% | 0.742 | 82% | 0.82 | S | S | * | * | P | Polyproline II helix | trans | -99.7 | 148.1 | 157.8 | 0 | 0 | 0 | 0 | 0 | 109.9 | Y106 | Y106-G108 PolarHBondContact O-N 2.82Š|
| 109 | G | 27.6 | Very low | 28.9 | Very low | 84 Ų | 84 | 149.5 Ų | 149.5 | 87% | 0.866 | 81% | 0.813 | S | S | * | * | P | Polyproline II helix | trans | -69.6 | 158.7 | 179.6 | 0 | 0 | 0 | 0 | 0 | 113.6 | | |
| 110 | L | 32.9 | Very low | 28.7 | Very low | 175 Ų | 175 | 147.3 Ų | 147.3 | 92% | 0.916 | 81% | 0.812 | S | S | * | * | P | Polyproline II helix | trans | -80.6 | 139.4 | -179.4 | -79.6 | 127 | 0 | 0 | 0 | 113.2 | | |
| 111 | G | 27.2 | Very low | 28.8 | Very low | 74 Ų | 74 | 145.9 Ų | 145.9 | 76% | 0.763 | 81% | 0.808 | S | S | * | * | | | trans | -140.9 | 136.7 | 156.5 | 0 | 0 | 0 | 0 | 0 | 109.1 | | |
| 112 | R | 36.2 | Very low | 28.8 | Very low | 242 Ų | 242 | 139 Ų | 139 | 91% | 0.913 | 80% | 0.804 | S | S | * | * | | | trans | -97.9 | 161.6 | 172.3 | -49.7 | 176 | -166.5 | -111.8 | 4.3 | 107.2 | | |
| 113 | S | 26.9 | Very low | 28.9 | Very low | 118 Ų | 118 | 134.5 Ų | 134.5 | 83% | 0.825 | 80% | 0.799 | S | S | * | * | | | cis | -141.5 | 162.6 | 2.8 | 38.1 | 0 | 0 | 0 | 0 | 106.4 | | |
| 114 | G | 28.2 | Very low | 29 | Very low | 69 Ų | 69 | 136.5 Ų | 136.5 | 71% | 0.711 | 80% | 0.804 | S | S | * | * | | | cis | 108.3 | 86.8 | 32.8 | 0 | 0 | 0 | 0 | 0 | 109 | | |
| 115 | E | 26.9 | Very low | 28.9 | Very low | 194 Ų | 194 | 141.3 Ų | 141.3 | 91% | 0.907 | 82% | 0.82 | S | S | * | * | | | trans | -161.8 | 163.1 | 156.9 | -123.7 | 168.1 | -144.4 | 0 | 0 | 109.7 | | |
| 116 | V | 29 | Very low | 28.8 | Very low | 136 Ų | 136 | 142.8 Ų | 142.8 | 82% | 0.824 | 82% | 0.819 | S | S | * | * | | | trans | -112.7 | 119 | -174 | 176.8 | 0 | 0 | 0 | 0 | 109.6 | | |
| 117 | L | 26.6 | Very low | 28.8 | Very low | 152 Ų | 152 | 140.1 Ų | 140.1 | 80% | 0.796 | 82% | 0.818 | S | S | * | * | | | trans | -122.7 | 116.6 | 160.5 | -109.4 | 86.8 | 0 | 0 | 0 | 110.2 | V119 | L117-V119 HydrophobicContact CD2-CG2 4.09Š|
| 118 | E | 24.2 | Very low | 28.6 | Very low | 181 Ų | 181 | 141 Ų | 141 | 85% | 0.846 | 82% | 0.815 | S | S | * | * | | | trans | -87.1 | 120.2 | 163.9 | 179.6 | 175.3 | -173 | 0 | 0 | 107.9 | | |
| 119 | V | 27.9 | Very low | 28.6 | Very low | 120 Ų | 120 | 142.9 Ų | 142.9 | 73% | 0.727 | 81% | 0.811 | S | S | * | * | | | trans | -135 | 126.9 | 174.5 | -179.3 | 0 | 0 | 0 | 0 | 109.2 | L117 | L117-V119 HydrophobicContact CD2-CG2 4.09Š|
| 120 | T | 25.3 | Very low | 28.8 | Very low | 121 Ų | 121 | 143.5 Ų | 143.5 | 74% | 0.742 | 80% | 0.801 | S | S | * | * | | | trans | -84.5 | 141.2 | -174.4 | 16.9 | 0 | 0 | 0 | 0 | 113.4 | | |
| 121 | V | 29.3 | Very low | 28.5 | Very low | 131 Ų | 131 | 142.2 Ų | 142.2 | 79% | 0.794 | 80% | 0.795 | S | S | * | * | | | trans | 30.5 | 113.4 | 152.1 | -173.3 | 0 | 0 | 0 | 0 | 118.5 | | |
| 122 | G | 24.2 | Very low | 28.9 | Very low | 77 Ų | 77 | 144.4 Ų | 144.4 | 79% | 0.794 | 79% | 0.789 | S | S | * | * | | | trans | -138 | 103.3 | 160.3 | 0 | 0 | 0 | 0 | 0 | 111.7 | H124 | G122-H124 PolarHBondContact O-N 3.43Š|
| 123 | N | 32.1 | Very low | 28.5 | Very low | 150 Ų | 150 | 140 Ų | 140 | 80% | 0.802 | 78% | 0.783 | S | S | * | * | | | trans | -75.3 | 111.4 | 176 | -94 | -26.7 | 0 | 0 | 0 | 110.9 | | |
| 124 | H | 29.6 | Very low | 29 | Very low | 196 Ų | 196 | 141 Ų | 141 | 91% | 0.907 | 78% | 0.778 | S | S | * | * | | | trans | -139.1 | 118.4 | 153.5 | -83.5 | -61.7 | 0 | 0 | 0 | 112.6 | G122 | G122-H124 PolarHBondContact O-N 3.43Š|
| 125 | Q | 30.6 | Very low | 29.1 | Very low | 176 Ų | 176 | 140.4 Ų | 140.4 | 82% | 0.822 | 77% | 0.772 | S | S | * | * | | | trans | -94.2 | 117.4 | -177.9 | -175.3 | 177.2 | 75.6 | 0 | 0 | 109.3 | | |
| 126 | K | 28.7 | Very low | 29.4 | Very low | 198 Ų | 198 | 138.9 Ų | 138.9 | 86% | 0.861 | 77% | 0.77 | S | S | * | * | | | trans | -125.2 | 98.5 | 165.7 | -93.4 | -172 | 173.1 | 179.6 | 0 | 110.6 | L128 | K126-L128 PolarHBondContact O-N 3.42Š|
| 127 | L | 28.1 | Very low | 29.4 | Very low | 145 Ų | 145 | 140 Ų | 140 | 76% | 0.759 | 77% | 0.771 | S | S | * | * | | | trans | -67 | 108.1 | 169.1 | -76.1 | 155.3 | 0 | 0 | 0 | 109.2 | V129 | L127-V129 VanDerWaalsContact C-N 3.34Å; L127-V129 PolarHBondContact O-N 3.23Å |
| 128 | L | 30.8 | Very low | 29.4 | Very low | 151 Ų | 151 | 138.8 Ų | 138.8 | 79% | 0.791 | 77% | 0.774 | S | S | * | * | | | trans | -84.8 | 80.5 | 166 | -68.7 | -177.6 | 0 | 0 | 0 | 109.5 | K126 C130 | K126-L128 PolarHBondContact O-N 3.42Å; L128-C130 PolarHBondContact O-N 3.13Å |
| 129 | V | 29.1 | Very low | 29.7 | Very low | 110 Ų | 110 | 137 Ų | 137 | 67% | 0.667 | 77% | 0.771 | S | S | * | * | | | trans | -62.5 | 108.8 | 165.9 | -179.3 | 0 | 0 | 0 | 0 | 107.7 | L127 | L127-V129 VanDerWaalsContact C-N 3.34Å; L127-V129 PolarHBondContact O-N 3.23Å |
| 130 | C | 31.1 | Very low | 29.8 | Very low | 97 Ų | 97 | 140 Ų | 140 | 66% | 0.655 | 78% | 0.777 | S | S | * | * | | | trans | -110 | 90.6 | 177.5 | -69.8 | 0 | 0 | 0 | 0 | 109.3 | L128 L132 | L128-C130 PolarHBondContact O-N 3.13Å; C130-L132 PolarHBondContact O-N 3.3Å |
| 131 | D | 26.9 | Very low | 29.9 | Very low | 149 Ų | 149 | 142.1 Ų | 142.1 | 80% | 0.797 | 78% | 0.783 | S | S | * | * | | | trans | -58.5 | 129.4 | -178.3 | -74.1 | -60 | 0 | 0 | 0 | 112.7 | N133 | D131-N133 PolarHBondContact O-N 3.39Š|
| 132 | L | 35.3 | Very low | 29.8 | Very low | 119 Ų | 119 | 144.5 Ų | 144.5 | 62% | 0.623 | 79% | 0.785 | S | S | * | * | | | trans | -93.5 | 70.9 | -171.9 | -85 | 162.8 | 0 | 0 | 0 | 111.6 | C130 I134 | C130-L132 PolarHBondContact O-N 3.3Å; L132-I134 HydrophobicContact CD2-CD1 4.2Å; L132-I134 PolarHBondContact O-N 3.1Å |
| 133 | N | 27.7 | Very low | 30.2 | Very low | 150 Ų | 150 | 150.7 Ų | 150.7 | 80% | 0.802 | 79% | 0.79 | S | S | * | * | | | trans | -88.5 | 100.6 | 165.6 | -161.5 | -21.7 | 0 | 0 | 0 | 110.5 | D131 G135 | D131-N133 PolarHBondContact O-N 3.39Å; N133-G135 PolarHBondContact OD1-N 3.39Å |
| 134 | I | 37.3 | Very low | 29.9 | Very low | 139 Ų | 139 | 153 Ų | 153 | 71% | 0.713 | 80% | 0.796 | S | S | * | * | | | trans | -108.1 | 71.4 | 172.7 | -52.9 | -178.8 | 0 | 0 | 0 | 108.4 | L132 | L132-I134 HydrophobicContact CD2-CD1 4.2Å; L132-I134 PolarHBondContact O-N 3.1Å |
| 135 | G | 29.5 | Very low | 30 | Very low | 56 Ų | 56 | 147.6 Ų | 147.6 | 58% | 0.577 | 79% | 0.786 | S | S | * | * | | | trans | -69 | 148.9 | 170.2 | 0 | 0 | 0 | 0 | 0 | 112.2 | N133 | N133-G135 PolarHBondContact OD1-N 3.39Š|
| 136 | N | 33.7 | Very low | 30.1 | Very low | 163 Ų | 163 | 146.5 Ų | 146.5 | 87% | 0.872 | 79% | 0.791 | S | S | * | * | | | trans | -76.3 | 126.4 | 176.5 | -64.9 | -52.5 | 0 | 0 | 0 | 110.8 | | |
| 137 | L | 28.5 | Very low | 30.1 | Very low | 160 Ų | 160 | 140.2 Ų | 140.2 | 84% | 0.838 | 78% | 0.783 | S | S | * | * | | | trans | -139.6 | 103.7 | 159.7 | -74.5 | 178.5 | 0 | 0 | 0 | 110.4 | | |
| 138 | S | 28.1 | Very low | 30.4 | Very low | 125 Ų | 125 | 143.8 Ų | 143.8 | 87% | 0.874 | 79% | 0.786 | S | S | * | * | | | trans | -117 | 122.5 | 152.8 | -76.6 | 0 | 0 | 0 | 0 | 106 | | |
| 139 | N | 29.5 | Very low | 30.5 | Very low | 145 Ų | 145 | 146 Ų | 146 | 78% | 0.775 | 79% | 0.789 | S | S | * | * | | | trans | -73.5 | 162.9 | -167.5 | -101.2 | -9 | 0 | 0 | 0 | 114.2 | | |
| 140 | Q | 29.6 | Very low | 30.5 | Very low | 182 Ų | 182 | 144.7 Ų | 144.7 | 85% | 0.85 | 80% | 0.798 | S | S | * | * | | | trans | -54.4 | 150.3 | 168.1 | -64.1 | 155.4 | -47.3 | 0 | 0 | 111.5 | | |
| 141 | L | 27.9 | Very low | 30.8 | Very low | 166 Ų | 166 | 151.8 Ų | 151.8 | 87% | 0.869 | 81% | 0.811 | S | S | * | * | | | trans | -134.9 | 138.3 | 150.5 | -171.8 | 66.9 | 0 | 0 | 0 | 107.1 | | |
| 142 | E | 27.9 | Very low | 31 | Very low | 180 Ų | 180 | 156.6 Ų | 156.6 | 84% | 0.841 | 82% | 0.818 | S | S | * | * | | | trans | -70.3 | 156 | -170.6 | -69.7 | 154.8 | 105.6 | 0 | 0 | 113.1 | | |
| 143 | K | 32.2 | Very low | 31 | Very low | 207 Ų | 207 | 156.3 Ų | 156.3 | 90% | 0.9 | 83% | 0.826 | S | S | * | * | | | trans | -108.1 | 98.7 | 165.5 | -78.2 | -176.7 | 176.9 | 177.3 | 0 | 109 | | |
| 144 | E | 24.8 | Very low | 31.1 | Very low | 198 Ų | 198 | 156.3 Ų | 156.3 | 93% | 0.925 | 83% | 0.826 | S | S | * | * | | | trans | -69.6 | 149.3 | 154.7 | -71.8 | -161.8 | 107.2 | 0 | 0 | 110.3 | | |
| 145 | A | 33.5 | Very low | 30.9 | Very low | 83 Ų | 83 | 157.7 Ų | 157.7 | 69% | 0.686 | 83% | 0.833 | S | S | * | * | | | trans | -146.1 | 127.2 | 174.4 | 0 | 0 | 0 | 0 | 0 | 111 | | |
| 146 | T | 31.9 | Very low | 31.2 | Very low | 154 Ų | 154 | 162.4 Ų | 162.4 | 95% | 0.945 | 85% | 0.845 | S | S | * | * | | | trans | 160.2 | 170.1 | 136.5 | 40.9 | 0 | 0 | 0 | 0 | 110.1 | | |
| 147 | G | 28.8 | Very low | 31.1 | Very low | 66 Ų | 66 | 158.5 Ų | 158.5 | 68% | 0.68 | 84% | 0.843 | S | S | * | * | | | trans | 125.2 | 49.3 | 141.1 | 0 | 0 | 0 | 0 | 0 | 121.7 | | |
| 148 | R | 34.2 | Very low | 31.5 | Very low | 220 Ų | 220 | 160.1 Ų | 160.1 | 83% | 0.83 | 85% | 0.846 | S | S | * | * | | | trans | 63.8 | 123.2 | 138.4 | -65.8 | 177.4 | 170 | -169.5 | -1.7 | 121.7 | | |
| 149 | K | 32 | Very low | 31.6 | Very low | 197 Ų | 197 | 162.6 Ų | 162.6 | 86% | 0.857 | 84% | 0.844 | S | S | * | * | | | trans | 68.6 | 121 | 132.6 | -62.9 | 177.7 | 178.2 | -174.6 | 0 | 120.3 | | |
| 150 | G | 31.1 | Very low | 31.9 | Very low | 82 Ų | 82 | 158.1 Ų | 158.1 | 85% | 0.845 | 83% | 0.832 | S | S | * | * | | | trans | -175.9 | 95.1 | 158.1 | 0 | 0 | 0 | 0 | 0 | 113.9 | | |
| 151 | R | 37.1 | Very low | 32.2 | Very low | 246 Ų | 246 | 158.7 Ų | 158.7 | 93% | 0.928 | 83% | 0.831 | S | S | * | * | | | trans | -82.3 | 140.8 | 169 | -81.5 | -171.2 | 176.4 | -148.7 | 3.1 | 110.5 | | |
| 152 | R | 31.2 | Very low | 32.8 | Very low | 251 Ų | 251 | 156.3 Ų | 156.3 | 95% | 0.947 | 83% | 0.826 | S | S | * | * | | | trans | -162 | 172.2 | 135 | -105 | 162 | -138.2 | -85.3 | 3.6 | 110.2 | | |
| 153 | S | 33.7 | Very low | 33.1 | Very low | 112 Ų | 112 | 160 Ų | 160 | 78% | 0.783 | 83% | 0.833 | S | S | * | * | | | trans | -118.7 | 172.8 | -154.1 | 50.6 | 0 | 0 | 0 | 0 | 114.6 | | |
| 154 | N | 30.4 | Very low | 33.1 | Very low | 151 Ų | 151 | 160 Ų | 160 | 81% | 0.807 | 83% | 0.833 | S | S | * | * | | | trans | -43.8 | 152.2 | 174.6 | -55.5 | 4 | 0 | 0 | 0 | 115 | | |
| 155 | I | 33.6 | Very low | 33.6 | Very low | 168 Ų | 168 | 159.5 Ų | 159.5 | 86% | 0.862 | 83% | 0.827 | S | S | * | * | | | | -155.8 | 154.4 | 127.7 | -103.3 | 156 | 0 | 0 | 0 | 108.6 | | |
| 156 | D | 35.2 | Very low | 33.5 | Very low | 155 Ų | 155 | 167.6 Ų | 167.6 | 83% | 0.829 | 84% | 0.84 | S | S | * | * | | | trans | -71.6 | 163.3 | -170.4 | -62.2 | -97.7 | 0 | 0 | 0 | 115.9 | | |
| 157 | G | 32.1 | Very low | 33.7 | Very low | 81 Ų | 81 | 164.7 Ų | 164.7 | 84% | 0.835 | 83% | 0.826 | S | S | * | * | | | trans | -172.2 | 85.1 | 174.7 | 0 | 0 | 0 | 0 | 0 | 113.5 | | |
| 158 | H | 36.2 | Very low | 33.8 | Very low | 193 Ų | 193 | 168.2 Ų | 168.2 | 89% | 0.894 | 83% | 0.825 | S | S | * | * | | | trans | -76.6 | 133.1 | 166.5 | -98.1 | -94.2 | 0 | 0 | 0 | 110.7 | | |
| 159 | E | 30.1 | Very low | 34.1 | Very low | 177 Ų | 177 | 162.6 Ų | 162.6 | 83% | 0.827 | 83% | 0.825 | S | S | * | * | | | trans | -166.4 | 160 | 146.2 | -106.4 | -75.5 | 67.5 | 0 | 0 | 108.3 | | |
| 160 | G | 35.5 | Very low | 34.4 | Very low | 51 Ų | 51 | 160.5 Ų | 160.5 | 53% | 0.526 | 82% | 0.816 | S | S | . | * | | | trans | -129.4 | -173 | -164.5 | 0 | 0 | 0 | 0 | 0 | 117.9 | | |
| 161 | K | 36.7 | Very low | 34.6 | Very low | 194 Ų | 194 | 165.5 Ų | 165.5 | 84% | 0.843 | 82% | 0.817 | S | S | * | * | | | trans | 81.8 | 159.4 | 178.9 | -47.6 | 147.8 | -173 | 158.2 | 0 | 114.3 | | |
| 162 | P | 39.5 | Very low | 34.1 | Very low | 117 Ų | 117 | 158.3 Ų | 158.3 | 76% | 0.76 | 81% | 0.81 | S | S | * | * | | | | -129.2 | 160 | -50.6 | 36.8 | -24.6 | 0 | 0 | 0 | 113.2 | K164 | P162-K164 PolarHBondContact O-N 3.39Š|
| 163 | R | 35.5 | Very low | 34.1 | Very low | 258 Ų | 258 | 151.7 Ų | 151.7 | 97% | 0.974 | 80% | 0.797 | S | S | * | * | | | trans | -61.5 | 105.5 | 169 | -105 | -179.7 | 168.2 | 172.9 | -3.7 | 110.6 | K165 | R163-K165 PolarHBondContact O-N 3.33Å; R163-K165 VanDerWaalsContact O-N 3.13Å |
| 164 | K | 31.1 | Very low | 33.9 | Very low | 207 Ų | 207 | 152.6 Ų | 152.6 | 90% | 0.9 | 80% | 0.798 | S | S | * | * | | | trans | -72.8 | 103 | 174.5 | -160.2 | 167.9 | -171.4 | 172.5 | 0 | 110 | P162 R166 | P162-K164 PolarHBondContact O-N 3.39Å; K164-R166 PolarHBondContact O-N 2.62Å |
| 165 | K | 36.2 | Very low | 33.7 | Very low | 186 Ų | 186 | 152.1 Ų | 152.1 | 81% | 0.809 | 80% | 0.796 | S | S | * | * | | | trans | -54.5 | 132.8 | 166.6 | -78 | -177.8 | 176.1 | 178.6 | 0 | 108.8 | R163 | R163-K165 PolarHBondContact O-N 3.33Å; R163-K165 VanDerWaalsContact O-N 3.13Å |
| 166 | R | 30.7 | Very low | 34.2 | Very low | 253 Ų | 253 | 149.2 Ų | 149.2 | 96% | 0.955 | 80% | 0.796 | S | S | * | * | | | trans | -109.1 | 67.5 | 159.2 | -165 | 173.3 | -173.4 | 160.2 | 3.5 | 109.9 | K164 | K164-R166 PolarHBondContact O-N 2.62Š|
| 167 | S | 37.4 | Very low | 34.2 | Very low | 93 Ų | 93 | 149 Ų | 149 | 65% | 0.65 | 80% | 0.796 | S | S | * | * | | | trans | -95.8 | 98.5 | 165.8 | 51.3 | 0 | 0 | 0 | 0 | 108.5 | | |
| 168 | E | 29.5 | Very low | 35.1 | Very low | 141 Ų | 141 | 149.4 Ų | 149.4 | 66% | 0.659 | 80% | 0.8 | S | S | * | * | | | trans | -160 | 114.8 | 159.9 | -119.1 | -179.5 | -173.8 | 0 | 0 | 108.8 | K170 | E168-K170 IonicContact OE1-NZ 3.25Å; E168-K170 PolarHBondContact OE1-NZ 2.91Å; E168-K170 VanDerWaalsContact OE2-CE 3.22Å; E168-K170 WeakPolarHBondContact OE2-CE 3.12Å; E168-K170 IonicContact OE2-NZ 2.65Å; E168-K170 PolarHBondContact OE2-NZ 2.84Å |
| 169 | A | 41.8 | Very low | 35.5 | Very low | 101 Ų | 101 | 143.9 Ų | 143.9 | 84% | 0.835 | 79% | 0.794 | S | S | * | * | | | trans | -81.9 | 132.9 | 158.8 | 0 | 0 | 0 | 0 | 0 | 107.1 | | |
| 170 | K | 38.7 | Very low | 36 | Very low | 154 Ų | 154 | 138.6 Ų | 138.6 | 67% | 0.67 | 79% | 0.787 | S | S | * | * | | | trans | -123.4 | 145 | 169.2 | -80.1 | 178.8 | 167.8 | 154.5 | 0 | 109 | E168 A172 | E168-K170 IonicContact OE1-NZ 3.25Å; E168-K170 PolarHBondContact OE1-NZ 2.91Å; E168-K170 VanDerWaalsContact OE2-CE 3.22Å; E168-K170 WeakPolarHBondContact OE2-CE 3.12Å; E168-K170 IonicContact OE2-NZ 2.65Å; E168-K170 PolarHBondContact OE2-NZ 2.84Å; K170-A172 PolarHBondContact O-N 2.78Å |
| 171 | H | 33.6 | Very low | 36.8 | Very low | 187 Ų | 187 | 139.5 Ų | 139.5 | 87% | 0.866 | 78% | 0.78 | S | S | * | * | | | trans | -68.4 | 121.7 | -168.7 | -70.2 | -142.5 | 0 | 0 | 0 | 109.2 | V173 | H171-V173 PolarHBondContact O-N 2.82Š|
| 172 | A | 27 | Very low | 37.3 | Very low | 94 Ų | 94 | 133.6 Ų | 133.6 | 78% | 0.777 | 76% | 0.763 | S | S | * | * | | | trans | -77.4 | 99.3 | 161.4 | 0 | 0 | 0 | 0 | 0 | 107.3 | K170 | K170-A172 PolarHBondContact O-N 2.78Š|
| 173 | V | 30.6 | Very low | 37.8 | Very low | 113 Ų | 113 | 134.6 Ų | 134.6 | 69% | 0.685 | 77% | 0.77 | S | S | * | * | | | trans | -62.5 | 132.1 | 160.2 | 176.8 | 0 | 0 | 0 | 0 | 106.7 | H171 D175 | H171-V173 PolarHBondContact O-N 2.82Å; V173-D175 PolarHBondContact O-N 3.05Å |
| 174 | T | 31.2 | Very low | 39 | Very low | 131 Ų | 131 | 126.2 Ų | 126.2 | 80% | 0.804 | 76% | 0.763 | S | S | * | * | | | trans | -89.9 | 92.3 | 174.4 | 51 | 0 | 0 | 0 | 0 | 108.7 | | |
| 175 | D | 26.6 | Very low | 40.6 | Very low | 141 Ų | 141 | 120.2 Ų | 120.2 | 75% | 0.754 | 74% | 0.744 | S | S | * | * | | | trans | -62.8 | 144.9 | 165.9 | -61.3 | -54.4 | 0 | 0 | 0 | 109.7 | V173 D177 | V173-D175 PolarHBondContact O-N 3.05Å; D175-D177 VanDerWaalsContact C-N 3.33Å; D175-D177 PolarHBondContact O-N 3.12Å |
| 176 | A | 42.6 | Very low | 42.4 | Very low | 106 Ų | 106 | 120.2 Ų | 120.2 | 88% | 0.876 | 74% | 0.744 | S | S | * | * | S | Bend | trans | -85.4 | 0.3 | -164.8 | 0 | 0 | 0 | 0 | 0 | 114.7 | | |
| 177 | D | 35.7 | Very low | 44.8 | Very low | 152 Ų | 152 | 111 Ų | 111 | 81% | 0.813 | 72% | 0.717 | S | S | * | * | | | trans | -101.4 | 131.5 | -171.1 | -97.6 | -68 | 0 | 0 | 0 | 114.4 | D175 G179 | D175-D177 VanDerWaalsContact C-N 3.33Å; D175-D177 PolarHBondContact O-N 3.12Å; D177-G179 PolarHBondContact O-N 3.26Å |
| 178 | G | 50.8 | Low | 47.2 | Very low | 89 Ų | 89 | 109.8 Ų | 109.8 | 92% | 0.918 | 70% | 0.701 | S | S | * | * | | | trans | -82.2 | 72.3 | -176.8 | 0 | 0 | 0 | 0 | 0 | 113.8 | | |
| 179 | G | 45.8 | Very low | 50.1 | Low | 76 Ų | 76 | 107.6 Ų | 107.6 | 78% | 0.784 | 69% | 0.692 | S | S | * | * | | | trans | -138 | 135 | 177.7 | 0 | 0 | 0 | 0 | 0 | 113.2 | D177 | D177-G179 PolarHBondContact O-N 3.26Š|
| 180 | G | 39.6 | Very low | 52.5 | Low | 66 Ų | 66 | 102.8 Ų | 102.8 | 68% | 0.68 | 65% | 0.653 | S | S | * | * | | | cis | -155.4 | 161.7 | -5.6 | 0 | 0 | 0 | 0 | 0 | 112.6 | | |
| 181 | L | 52.5 | Low | 55 | Low | 71 Ų | 71 | 104.4 Ų | 104.4 | 37% | 0.372 | 66% | 0.663 | S | S | . | * | S | Bend | trans | -75.8 | 152.6 | 162 | -54.7 | -171.1 | 0 | 0 | 0 | 108.6 | P187 R198 | L181-P187 HydrophobicContact CD1-CB 4.18Å; L181-R198 HydrophobicContact CD1-CG 4.13Å; L181-R198 HydrophobicContact CD2-CG 3.69Å |
| 182 | S | 46.3 | Very low | 57.6 | Low | 69 Ų | 69 | 100.7 Ų | 100.7 | 48% | 0.483 | 65% | 0.646 | S | S | . | * | | | trans | -59.5 | 132.8 | -174.6 | -55.3 | 0 | 0 | 0 | 0 | 110.9 | G184 R198 | S182-G184 PolarHBondContact O-N 2.95Å; S182-R198 PolarHBondContact OG-NH2 3.31Å |
| 183 | P | 51.5 | Low | 60.7 | Low | 139 Ų | 139 | 98.5 Ų | 98.5 | 90% | 0.903 | 62% | 0.624 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -64.7 | 111.5 | -177.3 | 26.3 | -33.8 | 0 | 0 | 0 | 109.7 | | |
| 184 | G | 59.7 | Low | 63.5 | Low | 81 Ų | 81 | 97.9 Ų | 97.9 | 84% | 0.835 | 63% | 0.625 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 148.5 | -27.3 | -179.5 | 0 | 0 | 0 | 0 | 0 | 115 | S182 | S182-G184 PolarHBondContact O-N 2.95Š|
| 185 | T | 64.6 | Low | 66.3 | Low | 81 Ų | 81 | 93.2 Ų | 93.2 | 50% | 0.497 | 60% | 0.6 | S | S | . | * | S | Bend | trans | -112.9 | 118.8 | 175.5 | 56.2 | 0 | 0 | 0 | 0 | 112.3 | | |
| 186 | K | 73.8 | Confident | 69.4 | Low | 186 Ų | 186 | 90.2 Ų | 90.2 | 81% | 0.809 | 59% | 0.59 | S | S | * | * | | | trans | -59.1 | 128.6 | 173.4 | -168.1 | 176.4 | -173.5 | 177.9 | 0 | 108.8 | H188 | K186-H188 PolarHBondContact O-N 3.41Š|
| 187 | P | 82.3 | Confident | 71.8 | Confident | 59 Ų | 59 | 87.3 Ų | 87.3 | 38% | 0.383 | 56% | 0.557 | S | S | . | * | | | trans | -61 | 131.8 | -177.8 | 22.9 | -32.8 | 0 | 0 | 0 | 110.8 | L181 I189 | L181-P187 HydrophobicContact CD1-CB 4.18Å; P187-I189 HydrophobicContact CB-CG1 4.38Å; P187-I189 HydrophobicContact CG-CD1 4.48Å; P187-I189 PolarHBondContact O-N 3.16Å |
| 188 | H | 87.6 | Confident | 74.4 | Confident | 69 Ų | 69 | 86.8 Ų | 86.8 | 32% | 0.319 | 54% | 0.544 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -83.8 | 94.2 | 176.5 | -66.5 | -80.3 | 0 | 0 | 0 | 108.9 | K186 F197 S200 L203 | K186-H188 PolarHBondContact O-N 3.41Å; H188-F197 HydrophobicContact CB-CB 4.41Å; H188-F197 PolarHBondContact N-O 2.04Å; H188-F197 WeakPolarHBondContact O-CD2 3Å; H188-F197 PolarHBondContact O-N 3.28Å; H188-S200 PolarHBondContact CD2-N 3.18Å; H188-S200 PolarHBondContact NE2-N 3.24Å; H188-L203 HydrophobicContact CB-CB 3.93Å; H188-L203 HydrophobicContact CB-CD2 3.83Å |
| 189 | I | 89.6 | Confident | 76.3 | Confident | 94 Ų | 94 | 84.3 Ų | 84.3 | 48% | 0.482 | 51% | 0.513 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -84.2 | 140.8 | -175.7 | -62.1 | 168.5 | 0 | 0 | 0 | 110.4 | P187 A195 L203 | P187-I189 HydrophobicContact CB-CG1 4.38Å; P187-I189 HydrophobicContact CG-CD1 4.48Å; P187-I189 PolarHBondContact O-N 3.16Å; I189-A195 CarbonylContact C-O 3.17Å; I189-A195 WeakPolarHBondContact CA-O 3.33Å; I189-L203 WeakPolarHBondContact O-CD2 3.04Å |
| 190 | C | 93.3 | Very high | 78.5 | Confident | 1 Ų | 1 | 84 Ų | 84 | 1% | 0.007 | 50% | 0.498 | C | S | . | . | | | trans | -87.6 | 122.2 | 172.6 | -174.2 | 0 | 0 | 0 | 0 | 111.8 | H192 C193 S194 A195 F197 L203 H206 H210 | C190-H192 VanDerWaalsContact C-N 3.27Å; C190-H192 PolarHBondContact O-N 2.68Å; C190-C193 PolarHBondContact O-N 3.07Å; C190-S194 WeakPolarHBondContact O-CA 3.04Å; C190-S194 PolarHBondContact O-N 3.19Å; C190-A195 PolarHBondContact N-O 3.05Å; C190-F197 HydrophobicContact CB-CE2 4.16Å; C190-L203 VanDerWaalsContact CA-CD1 3.48Å; C190-L203 HydrophobicContact CB-CD1 3.52Å; C190-H206 VanDerWaalsContact SG-CD2 3.51Å; C190-H210 PolarHBondContact SG-NE2 3.05Å |
| 191 | E | 90.1 | Very high | 80.9 | Confident | 188 Ų | 188 | 87.5 Ų | 87.5 | 88% | 0.879 | 49% | 0.492 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -62.6 | -32 | 179.8 | -65.6 | 168.1 | -177 | 0 | 0 | 112.7 | C193 | E191-C193 PolarHBondContact O-N 3.31Š|
| 192 | H | 89.1 | Confident | 82.8 | Confident | 108 Ų | 108 | 88 Ų | 88 | 50% | 0.5 | 49% | 0.492 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -77.4 | -15.8 | -178.7 | -55.3 | -55.3 | 0 | 0 | 0 | 115.2 | C190 H210 | C190-H192 VanDerWaalsContact C-N 3.27Å; C190-H192 PolarHBondContact O-N 2.68Å; H192-H210 HydrophobicContact CB-CB 4.18Å; H192-H210 VanDerWaalsContact CD2-CB 3.49Å; H192-H210 WeakPolarHBondContact CD2-CB 3.42Å; H192-H210 AromaticContact CD2-CD2 3.77Å; H192-H210 AromaticContact CD2-CG 3.71Å; H192-H210 AromaticContact CG-CG 3.91Å |
| 193 | C | 92.3 | Very high | 85 | Confident | 48 Ų | 48 | 86.2 Ų | 86.2 | 32% | 0.324 | 48% | 0.477 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -157 | 16.9 | -175.8 | 68.7 | 0 | 0 | 0 | 0 | 115.9 | C190 E191 A195 H206 H210 | C190-C193 PolarHBondContact O-N 3.07Å; E191-C193 PolarHBondContact O-N 3.31Å; C193-A195 PolarHBondContact O-N 3.26Å; C193-H206 PolarHBondContact SG-NE2 2.76Å; C193-H210 WeakPolarHBondContact CB-CE1 3.06Å; C193-H210 PolarHBondContact SG-CE1 3.22Å; C193-H210 PolarHBondContact SG-NE2 3.12Å |
| 194 | S | 89.1 | Confident | 86.9 | Confident | 100 Ų | 100 | 88.4 Ų | 88.4 | 70% | 0.699 | 47% | 0.468 | S | S | * | . | | | trans | 51.6 | 6.6 | -176.6 | 65.9 | 0 | 0 | 0 | 0 | 117.6 | C190 S196 | C190-S194 WeakPolarHBondContact O-CA 3.04Å; C190-S194 PolarHBondContact O-N 3.19Å; S194-S196 PolarHBondContact O-N 3.3Å |
| 195 | A | 90.4 | Very high | 88.4 | Confident | 34 Ų | 34 | 87.8 Ų | 87.8 | 28% | 0.281 | 44% | 0.44 | S | S | . | . | | | trans | -64.1 | 124 | 180 | 0 | 0 | 0 | 0 | 0 | 112.1 | I189 C190 C193 F197 | I189-A195 CarbonylContact C-O 3.17Å; I189-A195 WeakPolarHBondContact CA-O 3.33Å; C190-A195 PolarHBondContact N-O 3.05Å; C193-A195 PolarHBondContact O-N 3.26Å; A195-F197 HydrophobicContact CB-CE2 3.79Å; A195-F197 HydrophobicContact CB-CZ 3.96Å; A195-F197 WeakPolarHBondContact O-CD2 3.33Å; A195-F197 VanDerWaalsContact O-CE2 3.27Å; A195-F197 WeakPolarHBondContact O-CE2 3.45Å |
| 196 | S | 91.4 | Very high | 89.8 | Confident | 77 Ų | 77 | 85.5 Ų | 85.5 | 54% | 0.538 | 42% | 0.423 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -89.6 | 130.4 | 179.4 | 61.3 | 0 | 0 | 0 | 0 | 112.7 | S194 | S194-S196 PolarHBondContact O-N 3.3Å |
| 197 | F | 91.9 | Very high | 90.7 | Very high | 45 Ų | 45 | 78.7 Ų | 78.7 | 20% | 0.197 | 40% | 0.397 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -115.6 | 144.5 | 178.4 | -62.1 | -84 | 0 | 0 | 0 | 112.1 | H188 C190 A195 S199 H202 L203 H206 | H188-F197 HydrophobicContact CB-CB 4.41Å; H188-F197 PolarHBondContact N-O 2.04Å; H188-F197 WeakPolarHBondContact O-CD2 3Å; H188-F197 PolarHBondContact O-N 3.28Å; C190-F197 HydrophobicContact CB-CE2 4.16Å; A195-F197 HydrophobicContact CB-CE2 3.79Å; A195-F197 HydrophobicContact CB-CZ 3.96Å; A195-F197 WeakPolarHBondContact O-CD2 3.33Å; A195-F197 VanDerWaalsContact O-CE2 3.27Å; A195-F197 WeakPolarHBondContact O-CE2 3.45Å; F197-S199 PolarHBondContact O-N 3.17Å; F197-S199 VanDerWaalsContact O-N 3.11Å; F197-H202 HydrophobicContact CB-CB 4.02Å; F197-H202 HydrophobicContact CD1-CB 4.01Å; F197-H202 HydrophobicContact CG-CB 4.29Å; F197-L203 HydrophobicContact CB-CB 4.27Å; F197-L203 HydrophobicContact CD2-CB 3.98Å; F197-L203 HydrophobicContact CD2-CD1 3.96Å; F197-L203 HydrophobicContact CE2-CD1 4.23Å; F197-L203 HydrophobicContact CG-CB 4.33Å; F197-H206 HydrophobicContact CE1-CB 4.09Å; F197-H206 HydrophobicContact CE2-CB 3.94Å; F197-H206 AromaticContact CE2-CD2 3.44Å; F197-H206 VanDerWaalsContact CE2-CD2 3.44Å; F197-H206 WeakPolarHBondContact CE2-CD2 3.31Å; F197-H206 AromaticContact CE2-CG 3.65Å; F197-H206 HydrophobicContact CZ-CB 3.59Å; F197-H206 AromaticContact CZ-CD2 3.51Å; F197-H206 AromaticContact CZ-CG 3.28Å; F197-H206 AromaticContact CZ-ND1 3.67Å |
| 198 | R | 90.6 | Very high | 91.2 | Very high | 142 Ų | 142 | 77.4 Ų | 77.4 | 54% | 0.536 | 39% | 0.387 | S | S | . | . | S | Bend | trans | -70.3 | 0.2 | 177.1 | -61 | -165.5 | 65.3 | 125.6 | -0.8 | 114.6 | L181 S182 | L181-R198 HydrophobicContact CD1-CG 4.13Å; L181-R198 HydrophobicContact CD2-CG 3.69Å; S182-R198 PolarHBondContact OG-NH2 3.31Å |
| 199 | S | 91.6 | Very high | 91.5 | Very high | 37 Ų | 37 | 79.1 Ų | 79.1 | 26% | 0.259 | 40% | 0.397 | S | S | . | . | S | Bend | trans | -165 | 137.6 | -168.7 | 162.4 | 0 | 0 | 0 | 0 | 111.2 | F197 Y201 H202 L203 | F197-S199 PolarHBondContact O-N 3.17Å; F197-S199 VanDerWaalsContact O-N 3.11Å; S199-Y201 VanDerWaalsContact C-N 3.29Å; S199-Y201 PolarHBondContact O-N 3.46Å; S199-Y201 PolarHBondContact OG-N 3.41Å; S199-H202 WeakPolarHBondContact O-CB 3.3Å; S199-H202 PolarHBondContact O-N 2.84Å; S199-H202 PolarHBondContact OG-ND1 3.22Å; S199-L203 PolarHBondContact O-N 3.24Å; S199-L203 VanDerWaalsContact O-N 3.09Å |
| 200 | S | 90.9 | Very high | 91.5 | Very high | 69 Ų | 69 | 79 Ų | 79 | 48% | 0.483 | 40% | 0.395 | S | S | . | . | H | α-helix | trans | -57.1 | -37.8 | 175.8 | 54.6 | 0 | 0 | 0 | 0 | 113.2 | H188 H202 L203 R204 | H188-S200 PolarHBondContact CD2-N 3.18Å; H188-S200 PolarHBondContact NE2-N 3.24Å; S200-H202 VanDerWaalsContact C-N 3.3Å; S200-H202 PolarHBondContact O-N 3.33Å; S200-L203 PolarHBondContact O-N 2.81Å; S200-R204 WeakPolarHBondContact O-CB 3.31Å; S200-R204 PolarHBondContact O-N 3.45Å |
| 201 | Y | 90.8 | Very high | 91.4 | Very high | 140 Ų | 140 | 82.2 Ų | 82.2 | 55% | 0.549 | 41% | 0.414 | S | S | . | . | H | α-helix | trans | -59.9 | -40.8 | 173.5 | 172.8 | -93.3 | 0 | 0 | 0 | 111.9 | S199 R205 | S199-Y201 VanDerWaalsContact C-N 3.29Å; S199-Y201 PolarHBondContact O-N 3.46Å; S199-Y201 PolarHBondContact OG-N 3.41Å; Y201-R205 WeakPolarHBondContact O-CB 3.43Å; Y201-R205 PolarHBondContact O-N 3.16Å; Y201-R205 VanDerWaalsContact O-N 3.07Å |
| 202 | H | 91.9 | Very high | 91.4 | Very high | 81 Ų | 81 | 74.7 Ų | 74.7 | 38% | 0.375 | 39% | 0.388 | S | S | . | . | H | α-helix | trans | -68.9 | -40.1 | 178.6 | -74.8 | 70.9 | 0 | 0 | 0 | 111.6 | F197 S199 S200 R205 H206 | F197-H202 HydrophobicContact CB-CB 4.02Å; F197-H202 HydrophobicContact CD1-CB 4.01Å; F197-H202 HydrophobicContact CG-CB 4.29Å; S199-H202 WeakPolarHBondContact O-CB 3.3Å; S199-H202 PolarHBondContact O-N 2.84Å; S199-H202 PolarHBondContact OG-ND1 3.22Å; S200-H202 VanDerWaalsContact C-N 3.3Å; S200-H202 PolarHBondContact O-N 3.33Å; H202-R205 PolarHBondContact CD2-NH2 3.1Å; H202-R205 PolarHBondContact NE2-NH2 3.12Å; H202-H206 WeakPolarHBondContact O-CB 3.47Å; H202-H206 PolarHBondContact O-N 3.49Å; H202-H206 VanDerWaalsContact O-N 3.1Å |
| 203 | L | 93.6 | Very high | 91.5 | Very high | 32 Ų | 32 | 74.1 Ų | 74.1 | 17% | 0.168 | 39% | 0.385 | C | S | . | . | H | α-helix | trans | -62.7 | -55.2 | 172.2 | 170.3 | 59.8 | 0 | 0 | 0 | 111.9 | H188 I189 C190 F197 S199 S200 R205 H206 V207 | H188-L203 HydrophobicContact CB-CB 3.93Å; H188-L203 HydrophobicContact CB-CD2 3.83Å; I189-L203 WeakPolarHBondContact O-CD2 3.04Å; C190-L203 VanDerWaalsContact CA-CD1 3.48Å; C190-L203 HydrophobicContact CB-CD1 3.52Å; F197-L203 HydrophobicContact CB-CB 4.27Å; F197-L203 HydrophobicContact CD2-CB 3.98Å; F197-L203 HydrophobicContact CD2-CD1 3.96Å; F197-L203 HydrophobicContact CE2-CD1 4.23Å; F197-L203 HydrophobicContact CG-CB 4.33Å; S199-L203 PolarHBondContact O-N 3.24Å; S199-L203 VanDerWaalsContact O-N 3.09Å; S200-L203 PolarHBondContact O-N 2.81Å; L203-R205 VanDerWaalsContact C-N 3.26Å; L203-R205 PolarHBondContact O-N 2.6Å; L203-H206 CarbonylContact O-C 3.59Å; L203-H206 WeakPolarHBondContact O-CA 3.33Å; L203-H206 WeakPolarHBondContact O-CB 3.34Å; L203-H206 PolarHBondContact O-N 3.5Å; L203-V207 HydrophobicContact CD1-CG2 3.93Å; L203-V207 HydrophobicContact CG-CG2 4.43Å; L203-V207 PolarHBondContact O-N 3.47Å |
| 204 | R | 91.3 | Very high | 91.6 | Very high | 185 Ų | 185 | 77.7 Ų | 77.7 | 70% | 0.698 | 39% | 0.392 | S | S | * | . | H | α-helix | trans | -55.1 | -44 | -178.4 | -172.9 | -176.8 | -69.2 | -171.3 | -2 | 111.2 | S200 H206 V207 L208 | S200-R204 WeakPolarHBondContact O-CB 3.31Å; S200-R204 PolarHBondContact O-N 3.45Å; R204-H206 VanDerWaalsContact C-N 3.29Å; R204-H206 PolarHBondContact O-N 2.83Å; R204-V207 PolarHBondContact O-N 3.44Å; R204-L208 PolarHBondContact O-N 2.8Å |
| 205 | R | 91.4 | Very high | 91.7 | Very high | 67 Ų | 67 | 75.8 Ų | 75.8 | 25% | 0.253 | 38% | 0.377 | S | S | . | . | H | α-helix | trans | -66.4 | -26.8 | 176 | -172.9 | 180 | 67.8 | 177.6 | -13.5 | 113.9 | Y201 H202 L203 I226 Q227 | Y201-R205 WeakPolarHBondContact O-CB 3.43Å; Y201-R205 PolarHBondContact O-N 3.16Å; Y201-R205 VanDerWaalsContact O-N 3.07Å; H202-R205 PolarHBondContact CD2-NH2 3.1Å; H202-R205 PolarHBondContact NE2-NH2 3.12Å; L203-R205 VanDerWaalsContact C-N 3.26Å; L203-R205 PolarHBondContact O-N 2.6Å; R205-I226 HydrophobicContact CG-CG2 4.31Å; R205-Q227 VanDerWaalsContact CD-OE1 3.28Å; R205-Q227 HydrophobicContact CG-CG 4.34Å |
| 206 | H | 92.6 | Very high | 91.8 | Very high | 33 Ų | 33 | 77.4 Ų | 77.4 | 15% | 0.153 | 38% | 0.378 | C | S | . | . | H | α-helix | trans | -79.2 | -35.3 | 173.3 | 169.2 | 77.1 | 0 | 0 | 0 | 112.1 | C190 C193 F197 H202 L203 R204 L208 I209 H210 | C190-H206 VanDerWaalsContact SG-CD2 3.51Å; C193-H206 PolarHBondContact SG-NE2 2.76Å; F197-H206 HydrophobicContact CE1-CB 4.09Å; F197-H206 HydrophobicContact CE2-CB 3.94Å; F197-H206 AromaticContact CE2-CD2 3.44Å; F197-H206 VanDerWaalsContact CE2-CD2 3.44Å; F197-H206 WeakPolarHBondContact CE2-CD2 3.31Å; F197-H206 AromaticContact CE2-CG 3.65Å; F197-H206 HydrophobicContact CZ-CB 3.59Å; F197-H206 AromaticContact CZ-CD2 3.51Å; F197-H206 AromaticContact CZ-CG 3.28Å; F197-H206 AromaticContact CZ-ND1 3.67Å; H202-H206 WeakPolarHBondContact O-CB 3.47Å; H202-H206 PolarHBondContact O-N 3.49Å; H202-H206 VanDerWaalsContact O-N 3.1Å; L203-H206 CarbonylContact O-C 3.59Å; L203-H206 WeakPolarHBondContact O-CA 3.33Å; L203-H206 WeakPolarHBondContact O-CB 3.34Å; L203-H206 PolarHBondContact O-N 3.5Å; R204-H206 VanDerWaalsContact C-N 3.29Å; R204-H206 PolarHBondContact O-N 2.83Å; H206-L208 PolarHBondContact O-N 3.23Å; H206-I209 WeakPolarHBondContact O-CB 3.13Å; H206-I209 WeakPolarHBondContact O-CG1 3.34Å; H206-I209 PolarHBondContact O-N 2.95Å; H206-H210 AromaticContact CD2-NE2 3.17Å; H206-H210 PolarHBondContact CD2-NE2 3.09Å; H206-H210 AromaticContact CE1-NE2 2.9Å; H206-H210 PolarHBondContact CE1-NE2 3.24Å; H206-H210 AromaticContact ND1-NE2 3.98Å; H206-H210 AromaticContact NE2-CD2 3.65Å; H206-H210 AromaticContact NE2-NE2 2.18Å; H206-H210 PolarHBondContact NE2-NE2 3.16Å |
| 207 | V | 92.7 | Very high | 91.9 | Very high | 43 Ų | 43 | 81.7 Ų | 81.7 | 26% | 0.261 | 39% | 0.387 | S | S | . | . | H | α-helix | trans | -59 | -34.6 | 174.6 | 172.6 | 0 | 0 | 0 | 0 | 111.9 | L203 R204 I209 H210 T211 | L203-V207 HydrophobicContact CD1-CG2 3.93Å; L203-V207 HydrophobicContact CG-CG2 4.43Å; L203-V207 PolarHBondContact O-N 3.47Å; R204-V207 PolarHBondContact O-N 3.44Å; V207-I209 PolarHBondContact O-N 3.37Å; V207-H210 WeakPolarHBondContact O-CA 3.46Å; V207-H210 WeakPolarHBondContact O-CB 3.16Å; V207-H210 PolarHBondContact O-N 3.34Å; V207-T211 HydrophobicContact CG1-CG2 4.08Å; V207-T211 PolarHBondContact O-N 3.38Å |
| 208 | L | 93.8 | Very high | 92.1 | Very high | 33 Ų | 33 | 80 Ų | 80 | 17% | 0.173 | 38% | 0.381 | C | S | . | . | H | α-helix | trans | -58 | -17.2 | 171.4 | -60.8 | 174.4 | 0 | 0 | 0 | 114.3 | R204 H206 G212 E213 I226 | R204-L208 PolarHBondContact O-N 2.8Å; H206-L208 PolarHBondContact O-N 3.23Å; L208-G212 CarbonylContact O-C 3.59Å; L208-G212 PolarHBondContact O-N 3.49Å; L208-E213 HydrophobicContact CD2-CB 3.69Å; L208-E213 WeakPolarHBondContact CD2-OE2 3.26Å; L208-E213 PolarHBondContact O-N 3.18Å; L208-I226 HydrophobicContact CB-CG2 3.75Å; L208-I226 HydrophobicContact CD1-CG2 3.79Å; L208-I226 HydrophobicContact CG-CG2 4.43Å |
| 209 | I | 92.3 | Very high | 92.2 | Very high | 104 Ų | 104 | 78.4 Ų | 78.4 | 53% | 0.533 | 39% | 0.391 | S | S | . | . | H | α-helix | trans | -77.1 | -33.8 | 172.7 | -54.4 | 173.9 | 0 | 0 | 0 | 110.6 | H206 V207 I226 | H206-I209 WeakPolarHBondContact O-CB 3.13Å; H206-I209 WeakPolarHBondContact O-CG1 3.34Å; H206-I209 PolarHBondContact O-N 2.95Å; V207-I209 PolarHBondContact O-N 3.37Å; I209-I226 HydrophobicContact CB-CD1 4.47Å; I209-I226 HydrophobicContact CG1-CD1 3.74Å |
| 210 | H | 91.4 | Very high | 92.1 | Very high | 92 Ų | 92 | 82.4 Ų | 82.4 | 43% | 0.426 | 41% | 0.406 | S | S | . | . | H | α-helix | trans | -82.6 | -44.6 | 179.7 | -64.8 | -72.9 | 0 | 0 | 0 | 112.4 | C190 H192 C193 H206 V207 G212 | C190-H210 PolarHBondContact SG-NE2 3.05Å; H192-H210 HydrophobicContact CB-CB 4.18Å; H192-H210 VanDerWaalsContact CD2-CB 3.49Å; H192-H210 WeakPolarHBondContact CD2-CB 3.42Å; H192-H210 AromaticContact CD2-CD2 3.77Å; H192-H210 AromaticContact CD2-CG 3.71Å; H192-H210 AromaticContact CG-CG 3.91Å; C193-H210 WeakPolarHBondContact CB-CE1 3.06Å; C193-H210 PolarHBondContact SG-CE1 3.22Å; C193-H210 PolarHBondContact SG-NE2 3.12Å; H206-H210 AromaticContact CD2-NE2 3.17Å; H206-H210 PolarHBondContact CD2-NE2 3.09Å; H206-H210 AromaticContact CE1-NE2 2.9Å; H206-H210 PolarHBondContact CE1-NE2 3.24Å; H206-H210 AromaticContact ND1-NE2 3.98Å; H206-H210 AromaticContact NE2-CD2 3.65Å; H206-H210 AromaticContact NE2-NE2 2.18Å; H206-H210 PolarHBondContact NE2-NE2 3.16Å; V207-H210 WeakPolarHBondContact O-CA 3.46Å; V207-H210 WeakPolarHBondContact O-CB 3.16Å; V207-H210 PolarHBondContact O-N 3.34Å; H210-G212 PolarHBondContact O-N 2.94Å |
| 211 | T | 90.7 | Very high | 92.2 | Very high | 68 Ų | 68 | 80.4 Ų | 80.4 | 42% | 0.417 | 39% | 0.392 | S | S | . | . | S | Bend | trans | -70.4 | -14.6 | 173.3 | 67.5 | 0 | 0 | 0 | 0 | 112.4 | V207 E213 | V207-T211 HydrophobicContact CG1-CG2 4.08Å; V207-T211 PolarHBondContact O-N 3.38Å; T211-E213 VanDerWaalsContact CB-OE1 3.24Å; T211-E213 WeakPolarHBondContact CB-OE1 3.44Å; T211-E213 PolarHBondContact O-N 2.93Å; T211-E213 WeakPolarHBondContact OG1-CB 3.34Å; T211-E213 VanDerWaalsContact OG1-CD 3.27Å; T211-E213 WeakPolarHBondContact OG1-CG 3.35Å; T211-E213 PolarHBondContact OG1-OE1 2.76Å |
| 212 | G | 90.5 | Very high | 92.2 | Very high | 31 Ų | 31 | 80.7 Ų | 80.7 | 32% | 0.32 | 40% | 0.403 | S | S | . | . | | | trans | 73.7 | -2 | -177.8 | 0 | 0 | 0 | 0 | 0 | 114.3 | L208 H210 R214 | L208-G212 CarbonylContact O-C 3.59Å; L208-G212 PolarHBondContact O-N 3.49Å; H210-G212 PolarHBondContact O-N 2.94Å; G212-R214 PolarHBondContact O-NH1 2.99Å |
| 213 | E | 91.4 | Very high | 92.2 | Very high | 96 Ų | 96 | 79.1 Ų | 79.1 | 45% | 0.449 | 40% | 0.396 | S | S | . | . | | | trans | -57 | 136 | -179 | -79.6 | 168.8 | -120.1 | 0 | 0 | 112.7 | L208 T211 | L208-E213 HydrophobicContact CD2-CB 3.69Å; L208-E213 WeakPolarHBondContact CD2-OE2 3.26Å; L208-E213 PolarHBondContact O-N 3.18Å; T211-E213 VanDerWaalsContact CB-OE1 3.24Å; T211-E213 WeakPolarHBondContact CB-OE1 3.44Å; T211-E213 PolarHBondContact O-N 2.93Å; T211-E213 WeakPolarHBondContact OG1-CB 3.34Å; T211-E213 VanDerWaalsContact OG1-CD 3.27Å; T211-E213 WeakPolarHBondContact OG1-CG 3.35Å; T211-E213 PolarHBondContact OG1-OE1 2.76Å |
| 214 | R | 92.5 | Very high | 92.3 | Very high | 122 Ų | 122 | 79.2 Ų | 79.2 | 46% | 0.46 | 40% | 0.4 | S | S | . | . | | | trans | -139.5 | 80.3 | -174.6 | -77.9 | 165.5 | 163.6 | 93.7 | -4 | 109.1 | G212 F216 S224 F225 I226 | G212-R214 PolarHBondContact O-NH1 2.99Å; R214-F216 PolarHBondContact O-N 2.66Å; R214-S224 VanDerWaalsContact CB-OG 3.26Å; R214-S224 WeakPolarHBondContact CB-OG 3.17Å; R214-S224 VanDerWaalsContact CD-O 3.26Å; R214-S224 WeakPolarHBondContact CD-O 3.46Å; R214-S224 WeakPolarHBondContact CD-OG 3.4Å; R214-S224 PolarHBondContact NE-O 2.94Å; R214-F225 CarbonylContact C-O 3.28Å; R214-F225 VanDerWaalsContact C-O 3.28Å; R214-F225 WeakPolarHBondContact CA-O 3.47Å; R214-I226 HydrophobicContact CG-CG1 4Å |
| 215 | P | 91.5 | Very high | 92.4 | Very high | 61 Ų | 61 | 72 Ų | 72 | 40% | 0.396 | 37% | 0.373 | S | S | . | . | | | trans | -59.8 | -31.2 | -173.1 | -26 | 35.7 | 0 | 0 | 0 | 113.6 | K217 | P215-K217 PolarHBondContact O-N 3.11Š|
| 216 | F | 94.1 | Very high | 92.5 | Very high | 68 Ų | 68 | 70.3 Ų | 70.3 | 30% | 0.298 | 37% | 0.369 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -91.6 | 86.1 | -173.7 | -55 | -79.9 | 0 | 0 | 0 | 110.6 | R214 S224 F225 I226 Q227 K228 L231 | R214-F216 PolarHBondContact O-N 2.66Å; F216-S224 CarbonylContact O-C 3.52Å; F216-S224 WeakPolarHBondContact O-CA 3.47Å; F216-F225 HydrophobicContact CB-CB 4.37Å; F216-F225 WeakPolarHBondContact CB-O 3.42Å; F216-F225 WeakPolarHBondContact CD2-O 3.43Å; F216-F225 PolarHBondContact N-O 3Å; F216-F225 VanDerWaalsContact N-O 3.07Å; F216-F225 PolarHBondContact O-N 3.41Å; F216-I226 WeakPolarHBondContact CE2-O 3.31Å; F216-Q227 VanDerWaalsContact CD2-C 3.45Å; F216-K228 HydrophobicContact CD1-CB 3.82Å; F216-K228 HydrophobicContact CD1-CG 4.23Å; F216-K228 HydrophobicContact CE1-CB 3.72Å; F216-K228 HydrophobicContact CE1-CG 4.3Å; F216-K228 HydrophobicContact CG-CB 4.37Å; F216-K228 HydrophobicContact CZ-CB 4.2Å; F216-L231 HydrophobicContact CB-CB 4.09Å; F216-L231 HydrophobicContact CB-CD2 3.9Å |
| 217 | K | 93.5 | Very high | 92.5 | Very high | 166 Ų | 166 | 70.1 Ų | 70.1 | 72% | 0.722 | 37% | 0.368 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -76.6 | 142.4 | 173.1 | -59.2 | 175.1 | -175.5 | 174.1 | 0 | 110.4 | P215 L231 | P215-K217 PolarHBondContact O-N 3.11Å; K217-L231 WeakPolarHBondContact O-CD2 3.49Å |
| 218 | C | 95.1 | Very high | 92.5 | Very high | 11 Ų | 11 | 75.5 Ų | 75.5 | 7% | 0.074 | 39% | 0.388 | C | S | . | . | | | trans | -83.3 | 141.6 | 170.2 | -173.9 | 0 | 0 | 0 | 0 | 110.3 | C221 M223 L231 H238 | C218-C221 WeakPolarHBondContact CB-O 3.44Å; C218-M223 PolarHBondContact N-O 3.02Å; C218-L231 VanDerWaalsContact CA-CD1 3.5Å; C218-L231 HydrophobicContact CB-CD1 3.47Å; C218-L231 VanDerWaalsContact CB-CD1 3.47Å; C218-H238 PolarHBondContact SG-NE2 3.05Å; C218-H238 VanDerWaalsContact SG-NE2 3.37Å |
| 219 | S | 91.9 | Very high | 92.4 | Very high | 107 Ų | 107 | 79.2 Ų | 79.2 | 75% | 0.748 | 40% | 0.401 | S | S | * | . | S | Bend | trans | -73.3 | -36.2 | 175 | 49.7 | 0 | 0 | 0 | 0 | 112.5 | | |
| 220 | Q | 90.8 | Very high | 92.5 | Very high | 121 Ų | 121 | 76.7 Ų | 76.7 | 57% | 0.565 | 39% | 0.388 | S | S | * | . | S | Bend | trans | -85.6 | -12.2 | -172.8 | -56.8 | -173.5 | 18.4 | 0 | 0 | 113.7 | | |
| 221 | C | 93.1 | Very high | 92.6 | Very high | 28 Ų | 28 | 73.2 Ų | 73.2 | 19% | 0.189 | 37% | 0.372 | C | S | . | . | S | Bend | trans | -160.8 | 161 | 166.4 | 77 | 0 | 0 | 0 | 0 | 111.6 | C218 M223 H234 H238 | C218-C221 WeakPolarHBondContact CB-O 3.44Å; C221-M223 PolarHBondContact O-N 2.9Å; C221-H234 PolarHBondContact SG-NE2 3.36Å; C221-H238 WeakPolarHBondContact CB-CE1 3.16Å; C221-H238 PolarHBondContact SG-CE1 3.28Å; C221-H238 PolarHBondContact SG-NE2 3.4Å |
| 222 | N | 90.7 | Very high | 92.7 | Very high | 146 Ų | 146 | 75.6 Ų | 75.6 | 78% | 0.781 | 38% | 0.379 | S | S | * | . | S | Bend | trans | -67.9 | 22.7 | -177.6 | -58.9 | -11.8 | 0 | 0 | 0 | 114.9 | R454 | N222-R454 PolarHBondContact O-NH1 3.24Å; N222-R454 PolarHBondContact O-NH2 3.38Å |
| 223 | M | 92.4 | Very high | 92.8 | Very high | 47 Ų | 47 | 78.5 Ų | 78.5 | 23% | 0.232 | 38% | 0.38 | C | S | . | . | | | trans | -76.9 | 142.1 | 170.2 | -78.6 | -57.2 | -57.1 | 0 | 0 | 110.1 | C218 C221 F225 | C218-M223 PolarHBondContact N-O 3.02Å; C221-M223 PolarHBondContact O-N 2.9Å; M223-F225 HydrophobicContact CB-CE2 3.76Å; M223-F225 HydrophobicContact CB-CZ 3.83Å; M223-F225 HydrophobicContact CE-CE1 4.21Å; M223-F225 HydrophobicContact CE-CZ 4.02Å; M223-F225 HydrophobicContact CG-CZ 4.45Å |
| 224 | S | 94.3 | Very high | 92.8 | Very high | 35 Ų | 35 | 74.8 Ų | 74.8 | 25% | 0.245 | 36% | 0.363 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -133.9 | 151.3 | 175.5 | 58.9 | 0 | 0 | 0 | 0 | 111.4 | R214 F216 | R214-S224 VanDerWaalsContact CB-OG 3.26Å; R214-S224 WeakPolarHBondContact CB-OG 3.17Å; R214-S224 VanDerWaalsContact CD-O 3.26Å; R214-S224 WeakPolarHBondContact CD-O 3.46Å; R214-S224 WeakPolarHBondContact CD-OG 3.4Å; R214-S224 PolarHBondContact NE-O 2.94Å; F216-S224 CarbonylContact O-C 3.52Å; F216-S224 WeakPolarHBondContact O-CA 3.47Å |
| 225 | F | 93.5 | Very high | 92.8 | Very high | 33 Ų | 33 | 72 Ų | 72 | 15% | 0.145 | 36% | 0.355 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -133.5 | 153.2 | -169.8 | -57.4 | -84.8 | 0 | 0 | 0 | 112.1 | R214 F216 M223 Q227 L230 L231 H234 | R214-F225 CarbonylContact C-O 3.28Å; R214-F225 VanDerWaalsContact C-O 3.28Å; R214-F225 WeakPolarHBondContact CA-O 3.47Å; F216-F225 HydrophobicContact CB-CB 4.37Å; F216-F225 WeakPolarHBondContact CB-O 3.42Å; F216-F225 WeakPolarHBondContact CD2-O 3.43Å; F216-F225 PolarHBondContact N-O 3Å; F216-F225 VanDerWaalsContact N-O 3.07Å; F216-F225 PolarHBondContact O-N 3.41Å; M223-F225 HydrophobicContact CB-CE2 3.76Å; M223-F225 HydrophobicContact CB-CZ 3.83Å; M223-F225 HydrophobicContact CE-CE1 4.21Å; M223-F225 HydrophobicContact CE-CZ 4.02Å; M223-F225 HydrophobicContact CG-CZ 4.45Å; F225-Q227 VanDerWaalsContact C-N 3.31Å; F225-L230 HydrophobicContact CB-CB 4Å; F225-L230 HydrophobicContact CD1-CB 3.93Å; F225-L230 HydrophobicContact CG-CB 4.15Å; F225-L231 HydrophobicContact CB-CB 4.45Å; F225-L231 HydrophobicContact CD2-CB 3.88Å; F225-L231 HydrophobicContact CD2-CD1 4.01Å; F225-L231 HydrophobicContact CE2-CD1 4.14Å; F225-L231 HydrophobicContact CG-CB 4.4Å; F225-H234 HydrophobicContact CE1-CB 4.17Å; F225-H234 HydrophobicContact CE2-CB 3.81Å; F225-H234 AromaticContact CE2-CD2 3.43Å; F225-H234 VanDerWaalsContact CE2-CD2 3.43Å; F225-H234 WeakPolarHBondContact CE2-CD2 3.4Å; F225-H234 AromaticContact CE2-CG 3.66Å; F225-H234 HydrophobicContact CZ-CB 3.49Å; F225-H234 VanDerWaalsContact CZ-CB 3.49Å; F225-H234 AromaticContact CZ-CD2 3.54Å; F225-H234 AromaticContact CZ-CG 3.32Å; F225-H234 AromaticContact CZ-ND1 3.84Å |
| 226 | I | 93.5 | Very high | 92.9 | Very high | 31 Ų | 31 | 71.8 Ų | 71.8 | 16% | 0.159 | 35% | 0.348 | C | S | . | . | S | Bend | trans | -77.1 | -18.3 | 178.6 | -59.4 | 179.2 | 0 | 0 | 0 | 111.6 | R205 L208 I209 R214 F216 | R205-I226 HydrophobicContact CG-CG2 4.31Å; L208-I226 HydrophobicContact CB-CG2 3.75Å; L208-I226 HydrophobicContact CD1-CG2 3.79Å; L208-I226 HydrophobicContact CG-CG2 4.43Å; I209-I226 HydrophobicContact CB-CD1 4.47Å; I209-I226 HydrophobicContact CG1-CD1 3.74Å; R214-I226 HydrophobicContact CG-CG1 4Å; F216-I226 WeakPolarHBondContact CE2-O 3.31Å |
| 227 | Q | 92.7 | Very high | 92.8 | Very high | 30 Ų | 30 | 71 Ų | 71 | 14% | 0.14 | 35% | 0.346 | C | S | . | . | S | Bend | trans | -143.3 | 139.8 | -174.9 | -59.7 | -177.2 | 85.3 | 0 | 0 | 112.4 | R205 F216 F225 Y229 L230 L231 | R205-Q227 VanDerWaalsContact CD-OE1 3.28Å; R205-Q227 HydrophobicContact CG-CG 4.34Å; F216-Q227 VanDerWaalsContact CD2-C 3.45Å; F225-Q227 VanDerWaalsContact C-N 3.31Å; Q227-Y229 VanDerWaalsContact C-N 3.3Å; Q227-Y229 HydrophobicContact CB-CD1 4.06Å; Q227-Y229 HydrophobicContact CB-CE1 4.03Å; Q227-Y229 VanDerWaalsContact CD-CE1 3.48Å; Q227-Y229 HydrophobicContact CG-CE1 4.38Å; Q227-Y229 PolarHBondContact NE2-OH 3.14Å; Q227-Y229 PolarHBondContact O-N 3.42Å; Q227-Y229 VanDerWaalsContact OE1-CE1 3.26Å; Q227-L230 HydrophobicContact CB-CD1 4.09Å; Q227-L230 HydrophobicContact CB-CG 4.25Å; Q227-L230 HydrophobicContact CG-CD1 4.44Å; Q227-L230 WeakPolarHBondContact O-CB 3.43Å; Q227-L230 PolarHBondContact O-N 3.49Å; Q227-L231 PolarHBondContact O-N 2.83Å |
| 228 | K | 92.8 | Very high | 92.7 | Very high | 155 Ų | 155 | 67.1 Ų | 67.1 | 67% | 0.674 | 33% | 0.33 | S | S | * | . | H | α-helix | trans | -53.9 | -39.3 | 179.8 | -166.8 | 172.5 | -179.3 | 175.5 | 0 | 113.8 | F216 L230 L231 Q232 | F216-K228 HydrophobicContact CD1-CB 3.82Å; F216-K228 HydrophobicContact CD1-CG 4.23Å; F216-K228 HydrophobicContact CE1-CB 3.72Å; F216-K228 HydrophobicContact CE1-CG 4.3Å; F216-K228 HydrophobicContact CG-CB 4.37Å; F216-K228 HydrophobicContact CZ-CB 4.2Å; K228-L230 VanDerWaalsContact C-N 3.27Å; K228-L230 PolarHBondContact O-N 3.2Å; K228-L231 WeakPolarHBondContact O-CB 3.41Å; K228-L231 PolarHBondContact O-N 2.2Å; K228-Q232 PolarHBondContact O-N 2.68Å |
| 229 | Y | 92.1 | Very high | 92.4 | Very high | 112 Ų | 112 | 69.7 Ų | 69.7 | 44% | 0.439 | 35% | 0.348 | S | S | . | . | H | α-helix | trans | -68.5 | -23.7 | 178.3 | 83.2 | -104.6 | 0 | 0 | 0 | 113.5 | Q227 R233 | Q227-Y229 VanDerWaalsContact C-N 3.3Å; Q227-Y229 HydrophobicContact CB-CD1 4.06Å; Q227-Y229 HydrophobicContact CB-CE1 4.03Å; Q227-Y229 VanDerWaalsContact CD-CE1 3.48Å; Q227-Y229 HydrophobicContact CG-CE1 4.38Å; Q227-Y229 PolarHBondContact NE2-OH 3.14Å; Q227-Y229 PolarHBondContact O-N 3.42Å; Q227-Y229 VanDerWaalsContact OE1-CE1 3.26Å; Y229-R233 WeakPolarHBondContact O-CB 3.2Å; Y229-R233 PolarHBondContact O-N 2.62Å; Y229-R233 VanDerWaalsContact O-N 3.09Å |
| 230 | L | 93.5 | Very high | 92.2 | Very high | 51 Ų | 51 | 66.4 Ų | 66.4 | 27% | 0.267 | 33% | 0.332 | S | S | . | . | H | α-helix | trans | -75.7 | -38.2 | 175.1 | -67.7 | 171.8 | 0 | 0 | 0 | 110.4 | F225 Q227 K228 H234 | F225-L230 HydrophobicContact CB-CB 4Å; F225-L230 HydrophobicContact CD1-CB 3.93Å; F225-L230 HydrophobicContact CG-CB 4.15Å; Q227-L230 HydrophobicContact CB-CD1 4.09Å; Q227-L230 HydrophobicContact CB-CG 4.25Å; Q227-L230 HydrophobicContact CG-CD1 4.44Å; Q227-L230 WeakPolarHBondContact O-CB 3.43Å; Q227-L230 PolarHBondContact O-N 3.49Å; K228-L230 VanDerWaalsContact C-N 3.27Å; K228-L230 PolarHBondContact O-N 3.2Å; L230-H234 WeakPolarHBondContact O-CB 3.32Å; L230-H234 PolarHBondContact O-N 3.17Å |
| 231 | L | 94.4 | Very high | 92.1 | Very high | 18 Ų | 18 | 64.8 Ų | 64.8 | 9% | 0.094 | 32% | 0.324 | C | S | . | . | H | α-helix | trans | -61.7 | -53.4 | 169.9 | 171.3 | 58.4 | 0 | 0 | 0 | 111.1 | F216 K217 C218 F225 Q227 K228 R233 H234 E235 | F216-L231 HydrophobicContact CB-CB 4.09Å; F216-L231 HydrophobicContact CB-CD2 3.9Å; K217-L231 WeakPolarHBondContact O-CD2 3.49Å; C218-L231 VanDerWaalsContact CA-CD1 3.5Å; C218-L231 HydrophobicContact CB-CD1 3.47Å; C218-L231 VanDerWaalsContact CB-CD1 3.47Å; F225-L231 HydrophobicContact CB-CB 4.45Å; F225-L231 HydrophobicContact CD2-CB 3.88Å; F225-L231 HydrophobicContact CD2-CD1 4.01Å; F225-L231 HydrophobicContact CE2-CD1 4.14Å; F225-L231 HydrophobicContact CG-CB 4.4Å; Q227-L231 PolarHBondContact O-N 2.83Å; K228-L231 WeakPolarHBondContact O-CB 3.41Å; K228-L231 PolarHBondContact O-N 2.2Å; L231-R233 PolarHBondContact O-N 3.36Å; L231-R233 VanDerWaalsContact O-N 3.16Å; L231-H234 CarbonylContact O-C 3.43Å; L231-H234 WeakPolarHBondContact O-CA 3.49Å; L231-H234 WeakPolarHBondContact O-CB 3.18Å; L231-H234 PolarHBondContact O-N 3.16Å; L231-E235 HydrophobicContact CD1-CG 3.96Å; L231-E235 VanDerWaalsContact CD1-OE1 3.3Å; L231-E235 WeakPolarHBondContact CD1-OE1 3.36Å; L231-E235 HydrophobicContact CG-CG 4.42Å; L231-E235 WeakPolarHBondContact CG-OE1 3.28Å; L231-E235 WeakPolarHBondContact O-CG 3.45Å; L231-E235 PolarHBondContact O-N 2.81Å |
| 232 | Q | 92.1 | Very high | 92 | Very high | 119 Ų | 119 | 68.2 Ų | 68.2 | 56% | 0.556 | 34% | 0.336 | S | S | * | . | H | α-helix | trans | -58.4 | -33 | 178.8 | -164.8 | -171.5 | 20.1 | 0 | 0 | 113.3 | K228 E235 | K228-Q232 PolarHBondContact O-N 2.68Å; Q232-E235 WeakPolarHBondContact CA-OE2 3.47Å |
| 233 | R | 92 | Very high | 92 | Very high | 92 Ų | 92 | 64.6 Ų | 64.6 | 35% | 0.347 | 32% | 0.32 | S | S | . | . | H | α-helix | trans | -72 | -31.4 | 173.2 | 179.8 | -172.3 | -62.5 | -153.1 | 10.5 | 112.8 | Y229 L231 Q255 | Y229-R233 WeakPolarHBondContact O-CB 3.2Å; Y229-R233 PolarHBondContact O-N 2.62Å; Y229-R233 VanDerWaalsContact O-N 3.09Å; L231-R233 PolarHBondContact O-N 3.36Å; L231-R233 VanDerWaalsContact O-N 3.16Å; R233-Q255 HydrophobicContact CG-CG 4.29Å |
| 234 | H | 93.5 | Very high | 92 | Very high | 18 Ų | 18 | 65.7 Ų | 65.7 | 8% | 0.083 | 32% | 0.324 | C | S | . | . | H | α-helix | trans | -77.9 | -35.3 | 176.3 | 170.3 | 69.4 | 0 | 0 | 0 | 112.1 | C221 F225 L230 L231 K236 I237 H238 | C221-H234 PolarHBondContact SG-NE2 3.36Å; F225-H234 HydrophobicContact CE1-CB 4.17Å; F225-H234 HydrophobicContact CE2-CB 3.81Å; F225-H234 AromaticContact CE2-CD2 3.43Å; F225-H234 VanDerWaalsContact CE2-CD2 3.43Å; F225-H234 WeakPolarHBondContact CE2-CD2 3.4Å; F225-H234 AromaticContact CE2-CG 3.66Å; F225-H234 HydrophobicContact CZ-CB 3.49Å; F225-H234 VanDerWaalsContact CZ-CB 3.49Å; F225-H234 AromaticContact CZ-CD2 3.54Å; F225-H234 AromaticContact CZ-CG 3.32Å; F225-H234 AromaticContact CZ-ND1 3.84Å; L230-H234 WeakPolarHBondContact O-CB 3.32Å; L230-H234 PolarHBondContact O-N 3.17Å; L231-H234 CarbonylContact O-C 3.43Å; L231-H234 WeakPolarHBondContact O-CA 3.49Å; L231-H234 WeakPolarHBondContact O-CB 3.18Å; L231-H234 PolarHBondContact O-N 3.16Å; H234-K236 PolarHBondContact O-N 2.93Å; H234-I237 WeakPolarHBondContact O-CA 3.27Å; H234-I237 WeakPolarHBondContact O-CB 3.46Å; H234-I237 WeakPolarHBondContact O-CG1 3.35Å; H234-I237 PolarHBondContact O-N 2.81Å; H234-H238 AromaticContact CD2-NE2 2.96Å; H234-H238 PolarHBondContact CD2-NE2 3.45Å; H234-H238 AromaticContact CE1-NE2 2.81Å; H234-H238 PolarHBondContact CE1-NE2 2.75Å; H234-H238 AromaticContact CG-NE2 3.86Å; H234-H238 AromaticContact ND1-NE2 3.77Å; H234-H238 AromaticContact NE2-CD2 3.91Å; H234-H238 AromaticContact NE2-NE2 2.14Å; H234-H238 PolarHBondContact NE2-NE2 3.25Å |
| 235 | E | 92.4 | Very high | 91.9 | Very high | 62 Ų | 62 | 65.4 Ų | 65.4 | 29% | 0.29 | 33% | 0.326 | S | S | . | . | H | α-helix | trans | -58.7 | -35.8 | 175.5 | -73 | 163.3 | 166.9 | 0 | 0 | 111.8 | L231 Q232 I237 H238 S239 | L231-E235 HydrophobicContact CD1-CG 3.96Å; L231-E235 VanDerWaalsContact CD1-OE1 3.3Å; L231-E235 WeakPolarHBondContact CD1-OE1 3.36Å; L231-E235 HydrophobicContact CG-CG 4.42Å; L231-E235 WeakPolarHBondContact CG-OE1 3.28Å; L231-E235 WeakPolarHBondContact O-CG 3.45Å; L231-E235 PolarHBondContact O-N 2.81Å; Q232-E235 WeakPolarHBondContact CA-OE2 3.47Å; E235-I237 PolarHBondContact O-N 2.81Å; E235-I237 VanDerWaalsContact O-N 3.12Å; E235-H238 PolarHBondContact O-N 3.36Å; E235-S239 PolarHBondContact O-N 2.95Å |
| 236 | K | 93 | Very high | 91.9 | Very high | 58 Ų | 58 | 64.4 Ų | 64.4 | 25% | 0.252 | 32% | 0.323 | S | S | . | . | H | α-helix | trans | -63.7 | -11 | 171.3 | -65.2 | -172.9 | -177.5 | -57.5 | 0 | 115.5 | H234 S239 E241 I254 | H234-K236 PolarHBondContact O-N 2.93Å; K236-S239 WeakPolarHBondContact CA-OG 3.33Å; K236-E241 HydrophobicContact CB-CB 4.16Å; K236-E241 HydrophobicContact CD-CB 4.46Å; K236-E241 HydrophobicContact CG-CB 4.18Å; K236-E241 IonicContact NZ-OE1 3.55Å; K236-E241 IonicContact NZ-OE2 2.58Å; K236-E241 PolarHBondContact NZ-OE2 3.31Å; K236-E241 PolarHBondContact O-N 3.31Å; K236-I254 HydrophobicContact CB-CG2 3.62Å; K236-I254 HydrophobicContact CD-CG2 4.35Å |
| 237 | I | 91.6 | Very high | 91.8 | Very high | 51 Ų | 51 | 69.3 Ų | 69.3 | 26% | 0.262 | 35% | 0.35 | S | S | . | . | H | α-helix | trans | -77.6 | -38.8 | 170 | -53.3 | 176.5 | 0 | 0 | 0 | 109.6 | H234 E235 I254 M447 | H234-I237 WeakPolarHBondContact O-CA 3.27Å; H234-I237 WeakPolarHBondContact O-CB 3.46Å; H234-I237 WeakPolarHBondContact O-CG1 3.35Å; H234-I237 PolarHBondContact O-N 2.81Å; E235-I237 PolarHBondContact O-N 2.81Å; E235-I237 VanDerWaalsContact O-N 3.12Å; I237-I254 HydrophobicContact CB-CD1 4.26Å; I237-I254 HydrophobicContact CG1-CD1 3.7Å; I237-M447 HydrophobicContact CD1-CE 4.26Å; I237-M447 HydrophobicContact CD1-SD 4.32Å; I237-M447 HydrophobicContact CG2-CE 3.98Å |
| 238 | H | 90.5 | Very high | 91.6 | Very high | 85 Ų | 85 | 73.7 Ų | 73.7 | 39% | 0.394 | 37% | 0.37 | S | S | . | . | H | α-helix | trans | -78.6 | -41.2 | 179.1 | -55.3 | -73.4 | 0 | 0 | 0 | 112.4 | C218 C221 H234 E235 G240 | C218-H238 PolarHBondContact SG-NE2 3.05Å; C218-H238 VanDerWaalsContact SG-NE2 3.37Å; C221-H238 WeakPolarHBondContact CB-CE1 3.16Å; C221-H238 PolarHBondContact SG-CE1 3.28Å; C221-H238 PolarHBondContact SG-NE2 3.4Å; H234-H238 AromaticContact CD2-NE2 2.96Å; H234-H238 PolarHBondContact CD2-NE2 3.45Å; H234-H238 AromaticContact CE1-NE2 2.81Å; H234-H238 PolarHBondContact CE1-NE2 2.75Å; H234-H238 AromaticContact CG-NE2 3.86Å; H234-H238 AromaticContact ND1-NE2 3.77Å; H234-H238 AromaticContact NE2-CD2 3.91Å; H234-H238 AromaticContact NE2-NE2 2.14Å; H234-H238 PolarHBondContact NE2-NE2 3.25Å; E235-H238 PolarHBondContact O-N 3.36Å; H238-G240 PolarHBondContact O-N 3.46Å; H238-G240 VanDerWaalsContact O-N 3.16Å |
| 239 | S | 88.8 | Confident | 91.6 | Very high | 64 Ų | 64 | 67.9 Ų | 67.9 | 45% | 0.448 | 35% | 0.349 | S | S | . | . | S | Bend | trans | -70.6 | -4.9 | 173.3 | 69.3 | 0 | 0 | 0 | 0 | 113.7 | E235 K236 E241 | E235-S239 PolarHBondContact O-N 2.95Å; K236-S239 WeakPolarHBondContact CA-OG 3.33Å; S239-E241 PolarHBondContact O-N 2.8Å; S239-E241 WeakPolarHBondContact OG-CB 3.4Å; S239-E241 VanDerWaalsContact OG-CG 3.29Å; S239-E241 WeakPolarHBondContact OG-CG 3.47Å; S239-E241 PolarHBondContact OG-OE1 2.86Å |
| 240 | G | 89.1 | Confident | 91.4 | Very high | 39 Ų | 39 | 70.5 Ų | 70.5 | 40% | 0.402 | 37% | 0.37 | S | S | . | . | | | trans | 66.9 | 2.7 | -177.6 | 0 | 0 | 0 | 0 | 0 | 114.9 | H238 K242 | H238-G240 PolarHBondContact O-N 3.46Å; H238-G240 VanDerWaalsContact O-N 3.16Å; G240-K242 WeakPolarHBondContact O-CG 3.08Å; G240-K242 PolarHBondContact O-N 3.47Å |
| 241 | E | 88.9 | Confident | 91.3 | Very high | 87 Ų | 87 | 72.8 Ų | 72.8 | 41% | 0.407 | 38% | 0.381 | S | S | . | . | | | trans | -58.2 | 103.4 | -174.6 | -85.1 | 177.4 | -100.3 | 0 | 0 | 112.9 | K236 S239 P243 | K236-E241 HydrophobicContact CB-CB 4.16Å; K236-E241 HydrophobicContact CD-CB 4.46Å; K236-E241 HydrophobicContact CG-CB 4.18Å; K236-E241 IonicContact NZ-OE1 3.55Å; K236-E241 IonicContact NZ-OE2 2.58Å; K236-E241 PolarHBondContact NZ-OE2 3.31Å; K236-E241 PolarHBondContact O-N 3.31Å; S239-E241 PolarHBondContact O-N 2.8Å; S239-E241 WeakPolarHBondContact OG-CB 3.4Å; S239-E241 VanDerWaalsContact OG-CG 3.29Å; S239-E241 WeakPolarHBondContact OG-CG 3.47Å; S239-E241 PolarHBondContact OG-OE1 2.86Å; E241-P243 WeakPolarHBondContact O-CD 3.44Å |
| 242 | K | 91 | Very high | 91.3 | Very high | 100 Ų | 100 | 79.1 Ų | 79.1 | 44% | 0.435 | 40% | 0.404 | S | S | . | . | | | trans | -112 | 75.7 | 175.2 | -67.8 | 156.7 | -176.4 | 171.6 | 0 | 110 | G240 F244 R252 F253 I254 | G240-K242 WeakPolarHBondContact O-CG 3.08Å; G240-K242 PolarHBondContact O-N 3.47Å; K242-F244 VanDerWaalsContact C-N 3.3Å; K242-F244 PolarHBondContact O-N 2.88Å; K242-R252 HydrophobicContact CB-CB 3.51Å; K242-R252 HydrophobicContact CD-CB 4.41Å; K242-R252 HydrophobicContact CG-CB 4.45Å; K242-R252 PolarHBondContact O-NE 3.19Å; K242-R252 PolarHBondContact O-NH2 3.31Å; K242-F253 CarbonylContact C-O 3.57Å; K242-F253 WeakPolarHBondContact CA-O 3.35Å; K242-I254 HydrophobicContact CG-CG1 4.02Å |
| 243 | P | 89.9 | Confident | 91.3 | Very high | 69 Ų | 69 | 75.6 Ų | 75.6 | 45% | 0.448 | 39% | 0.386 | S | S | . | . | | | trans | -69.3 | -22.8 | -176.4 | 26.6 | -34.6 | 0 | 0 | 0 | 113.7 | E241 G245 | E241-P243 WeakPolarHBondContact O-CD 3.44Å; P243-G245 PolarHBondContact O-N 3.36Å |
| 244 | F | 92.3 | Very high | 91.3 | Very high | 71 Ų | 71 | 72 Ų | 72 | 31% | 0.311 | 37% | 0.374 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -97.5 | 92.9 | -177 | -54.6 | -74.2 | 0 | 0 | 0 | 111.3 | K242 F253 I254 Q255 K256 M259 | K242-F244 VanDerWaalsContact C-N 3.3Å; K242-F244 PolarHBondContact O-N 2.88Å; F244-F253 HydrophobicContact CB-CB 4.5Å; F244-F253 PolarHBondContact N-O 2.82Å; F244-F253 PolarHBondContact O-N 3.09Å; F244-I254 WeakPolarHBondContact CE2-O 3.4Å; F244-Q255 VanDerWaalsContact CD2-C 3.45Å; F244-K256 HydrophobicContact CD1-CB 3.84Å; F244-K256 HydrophobicContact CD1-CG 4.04Å; F244-K256 HydrophobicContact CD2-CB 4.35Å; F244-K256 HydrophobicContact CE1-CB 3.73Å; F244-K256 HydrophobicContact CE1-CD 4.3Å; F244-K256 HydrophobicContact CE1-CG 4.09Å; F244-K256 HydrophobicContact CE2-CB 4.24Å; F244-K256 HydrophobicContact CG-CB 4.16Å; F244-K256 HydrophobicContact CZ-CB 3.94Å; F244-M259 HydrophobicContact CB-CB 3.96Å; F244-M259 HydrophobicContact CB-CG 4.29Å |
| 245 | G | 92.4 | Very high | 91.3 | Very high | 29 Ų | 29 | 72.5 Ų | 72.5 | 30% | 0.299 | 38% | 0.376 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -71.6 | 153.8 | 169.7 | 0 | 0 | 0 | 0 | 0 | 113 | P243 M259 | P243-G245 PolarHBondContact O-N 3.36Å; G245-M259 WeakPolarHBondContact O-CG 3.2Å |
| 246 | C | 93.7 | Very high | 91.2 | Very high | 12 Ų | 12 | 75 Ų | 75 | 8% | 0.081 | 39% | 0.386 | C | S | . | . | | | trans | -89.6 | 138.6 | 160.8 | -169.7 | 0 | 0 | 0 | 0 | 109.4 | Q248 C249 M251 H266 | C246-Q248 VanDerWaalsContact C-N 3.28Å; C246-Q248 PolarHBondContact O-N 3.11Å; C246-C249 WeakPolarHBondContact CB-O 3.13Å; C246-M251 PolarHBondContact N-O 2.98Å; C246-H266 PolarHBondContact SG-NE2 3.27Å; C246-H266 VanDerWaalsContact SG-NE2 3.36Å |
| 247 | D | 90.6 | Very high | 91.1 | Very high | 134 Ų | 134 | 77.9 Ų | 77.9 | 72% | 0.717 | 40% | 0.396 | S | S | * | . | S | Bend | trans | -83.2 | -10.2 | -178.1 | -20 | -34.7 | 0 | 0 | 0 | 112.1 | K263 | D247-K263 IonicContact OD1-NZ 3.52Å; D247-K263 PolarHBondContact OD1-NZ 3.27Å; D247-K263 WeakPolarHBondContact OD2-CE 3.45Å; D247-K263 IonicContact OD2-NZ 3.16Å; D247-K263 PolarHBondContact OD2-NZ 3.16Å |
| 248 | Q | 89.3 | Confident | 91.1 | Very high | 121 Ų | 121 | 76.9 Ų | 76.9 | 57% | 0.565 | 39% | 0.39 | S | S | * | . | S | Bend | trans | -106.7 | -8.1 | -175.9 | -63.8 | 177.1 | 3.1 | 0 | 0 | 113 | C246 | C246-Q248 VanDerWaalsContact C-N 3.28Å; C246-Q248 PolarHBondContact O-N 3.11Å |
| 249 | C | 91.8 | Very high | 91.2 | Very high | 33 Ų | 33 | 73.7 Ų | 73.7 | 22% | 0.223 | 38% | 0.376 | C | S | . | . | S | Bend | trans | -163.8 | 159.6 | 167.6 | 70.2 | 0 | 0 | 0 | 0 | 110.4 | C246 M251 H262 H266 | C246-C249 WeakPolarHBondContact CB-O 3.13Å; C249-M251 PolarHBondContact O-N 3.33Å; C249-H262 PolarHBondContact SG-NE2 2.9Å; C249-H266 WeakPolarHBondContact CB-CE1 3.4Å; C249-H266 PolarHBondContact SG-CE1 2.88Å; C249-H266 PolarHBondContact SG-NE2 3.3Å |
| 250 | N | 89.4 | Confident | 91.3 | Very high | 168 Ų | 168 | 74 Ų | 74 | 90% | 0.898 | 37% | 0.37 | S | S | * | . | S | Bend | trans | -69.2 | 12.8 | -173.4 | -61.4 | -21.2 | 0 | 0 | 0 | 115.5 | R252 | N250-R252 PolarHBondContact O-N 3.16Š|
| 251 | M | 91.1 | Very high | 91.4 | Very high | 98 Ų | 98 | 76.2 Ų | 76.2 | 48% | 0.483 | 37% | 0.366 | S | S | . | . | | | trans | -70.7 | 124.2 | 175.4 | -75.3 | -70.6 | 178 | 0 | 0 | 111.5 | C246 C249 F253 | C246-M251 PolarHBondContact N-O 2.98Å; C249-M251 PolarHBondContact O-N 3.33Å; M251-F253 HydrophobicContact CB-CE2 3.76Å; M251-F253 HydrophobicContact CB-CZ 3.87Å; M251-F253 WeakPolarHBondContact O-CE2 3.44Å |
| 252 | R | 93.2 | Very high | 91.5 | Very high | 152 Ų | 152 | 73.7 Ų | 73.7 | 57% | 0.574 | 36% | 0.355 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -116.2 | 142.7 | 178.7 | -55.8 | 179.5 | 61.2 | 150.9 | -0.2 | 111.2 | K242 N250 | K242-R252 HydrophobicContact CB-CB 3.51Å; K242-R252 HydrophobicContact CD-CB 4.41Å; K242-R252 HydrophobicContact CG-CB 4.45Å; K242-R252 PolarHBondContact O-NE 3.19Å; K242-R252 PolarHBondContact O-NH2 3.31Å; N250-R252 PolarHBondContact O-N 3.16Å |
| 253 | F | 92.4 | Very high | 91.4 | Very high | 45 Ų | 45 | 71.4 Ų | 71.4 | 20% | 0.197 | 34% | 0.344 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -127.5 | 150.4 | -172.2 | -57.1 | -91.9 | 0 | 0 | 0 | 112.5 | K242 F244 M251 Q255 H258 M259 H262 | K242-F253 CarbonylContact C-O 3.57Å; K242-F253 WeakPolarHBondContact CA-O 3.35Å; F244-F253 HydrophobicContact CB-CB 4.5Å; F244-F253 PolarHBondContact N-O 2.82Å; F244-F253 PolarHBondContact O-N 3.09Å; M251-F253 HydrophobicContact CB-CE2 3.76Å; M251-F253 HydrophobicContact CB-CZ 3.87Å; M251-F253 WeakPolarHBondContact O-CE2 3.44Å; F253-Q255 VanDerWaalsContact C-N 3.31Å; F253-H258 HydrophobicContact CB-CB 4.25Å; F253-H258 HydrophobicContact CD1-CB 3.94Å; F253-H258 HydrophobicContact CG-CB 4.31Å; F253-M259 HydrophobicContact CB-CB 4.16Å; F253-M259 HydrophobicContact CD2-CB 3.63Å; F253-M259 HydrophobicContact CD2-CG 4.12Å; F253-M259 HydrophobicContact CE2-CB 4.38Å; F253-M259 HydrophobicContact CG-CB 4.07Å; F253-H262 HydrophobicContact CE1-CB 4.25Å; F253-H262 HydrophobicContact CE2-CB 4.05Å; F253-H262 AromaticContact CE2-CD2 3.43Å; F253-H262 VanDerWaalsContact CE2-CD2 3.43Å; F253-H262 WeakPolarHBondContact CE2-CD2 3.38Å; F253-H262 AromaticContact CE2-CG 3.93Å; F253-H262 HydrophobicContact CZ-CB 3.62Å; F253-H262 AromaticContact CZ-CD2 3.4Å; F253-H262 VanDerWaalsContact CZ-CD2 3.4Å; F253-H262 WeakPolarHBondContact CZ-CD2 3.44Å; F253-H262 AromaticContact CZ-CG 3.5Å; F253-H262 VanDerWaalsContact CZ-CG 3.5Å |
| 254 | I | 92.9 | Very high | 91.4 | Very high | 17 Ų | 17 | 72 Ų | 72 | 9% | 0.087 | 34% | 0.338 | C | S | . | . | S | Bend | trans | -73.8 | -23.3 | 177 | -55.8 | 174.6 | 0 | 0 | 0 | 111.7 | K236 I237 K242 F244 | K236-I254 HydrophobicContact CB-CG2 3.62Å; K236-I254 HydrophobicContact CD-CG2 4.35Å; I237-I254 HydrophobicContact CB-CD1 4.26Å; I237-I254 HydrophobicContact CG1-CD1 3.7Å; K242-I254 HydrophobicContact CG-CG1 4.02Å; F244-I254 WeakPolarHBondContact CE2-O 3.4Å |
| 255 | Q | 92.3 | Very high | 91.2 | Very high | 27 Ų | 27 | 72.9 Ų | 72.9 | 13% | 0.126 | 35% | 0.349 | C | S | . | . | S | Bend | trans | -134.8 | 130.1 | -171 | -67.2 | 167.1 | 81.3 | 0 | 0 | 111.8 | R233 F244 F253 Y257 H258 M259 | R233-Q255 HydrophobicContact CG-CG 4.29Å; F244-Q255 VanDerWaalsContact CD2-C 3.45Å; F253-Q255 VanDerWaalsContact C-N 3.31Å; Q255-Y257 VanDerWaalsContact C-N 3.35Å; Q255-Y257 HydrophobicContact CB-CD1 4.07Å; Q255-Y257 HydrophobicContact CB-CE1 3.9Å; Q255-Y257 HydrophobicContact CG-CE1 4.39Å; Q255-Y257 PolarHBondContact O-N 3.08Å; Q255-Y257 VanDerWaalsContact OE1-CE1 3.26Å; Q255-Y257 PolarHBondContact OE1-OH 3.02Å; Q255-H258 WeakPolarHBondContact O-CB 3.38Å; Q255-H258 PolarHBondContact O-N 2.76Å; Q255-M259 PolarHBondContact O-N 2.7Å |
| 256 | K | 91.4 | Very high | 90.9 | Very high | 114 Ų | 114 | 75.9 Ų | 75.9 | 50% | 0.496 | 36% | 0.355 | S | S | . | . | H | α-helix | trans | -52.1 | -46.4 | -175.6 | -167.8 | 175.5 | -175.2 | -92.4 | 0 | 113.5 | F244 H258 M259 E260 | F244-K256 HydrophobicContact CD1-CB 3.84Å; F244-K256 HydrophobicContact CD1-CG 4.04Å; F244-K256 HydrophobicContact CD2-CB 4.35Å; F244-K256 HydrophobicContact CE1-CB 3.73Å; F244-K256 HydrophobicContact CE1-CD 4.3Å; F244-K256 HydrophobicContact CE1-CG 4.09Å; F244-K256 HydrophobicContact CE2-CB 4.24Å; F244-K256 HydrophobicContact CG-CB 4.16Å; F244-K256 HydrophobicContact CZ-CB 3.94Å; K256-H258 VanDerWaalsContact C-N 3.26Å; K256-H258 PolarHBondContact O-N 3.38Å; K256-M259 HydrophobicContact CG-CE 4.15Å; K256-M259 WeakPolarHBondContact O-CB 3.36Å; K256-M259 PolarHBondContact O-N 3.43Å; K256-M259 VanDerWaalsContact O-N 3.11Å; K256-E260 WeakPolarHBondContact CE-OE1 3.45Å; K256-E260 HydrophobicContact CG-CG 4.47Å; K256-E260 IonicContact NZ-OE1 2.75Å; K256-E260 PolarHBondContact NZ-OE1 3.29Å; K256-E260 WeakPolarHBondContact O-CG 3.36Å; K256-E260 PolarHBondContact O-N 3.23Å |
| 257 | Y | 89.9 | Confident | 90.5 | Very high | 120 Ų | 120 | 78.9 Ų | 78.9 | 47% | 0.471 | 38% | 0.377 | S | S | . | . | H | α-helix | trans | -68.8 | -20 | 180 | 79.6 | -85.8 | 0 | 0 | 0 | 114 | Q255 R261 | Q255-Y257 VanDerWaalsContact C-N 3.35Å; Q255-Y257 HydrophobicContact CB-CD1 4.07Å; Q255-Y257 HydrophobicContact CB-CE1 3.9Å; Q255-Y257 HydrophobicContact CG-CE1 4.39Å; Q255-Y257 PolarHBondContact O-N 3.08Å; Q255-Y257 VanDerWaalsContact OE1-CE1 3.26Å; Q255-Y257 PolarHBondContact OE1-OH 3.02Å; Y257-R261 WeakPolarHBondContact O-CB 3.2Å; Y257-R261 PolarHBondContact O-N 2.83Å |
| 258 | H | 91.8 | Very high | 90.3 | Very high | 30 Ų | 30 | 74.9 Ų | 74.9 | 14% | 0.139 | 37% | 0.367 | C | S | . | . | H | α-helix | trans | -71.9 | -42.8 | 169.9 | -73.9 | -4.1 | 0 | 0 | 0 | 110.9 | F253 Q255 K256 R261 H262 | F253-H258 HydrophobicContact CB-CB 4.25Å; F253-H258 HydrophobicContact CD1-CB 3.94Å; F253-H258 HydrophobicContact CG-CB 4.31Å; Q255-H258 WeakPolarHBondContact O-CB 3.38Å; Q255-H258 PolarHBondContact O-N 2.76Å; K256-H258 VanDerWaalsContact C-N 3.26Å; K256-H258 PolarHBondContact O-N 3.38Å; H258-R261 PolarHBondContact O-N 2.81Å; H258-H262 WeakPolarHBondContact O-CB 3.29Å; H258-H262 PolarHBondContact O-N 2.93Å |
| 259 | M | 94.2 | Very high | 90.1 | Very high | 17 Ų | 17 | 73.8 Ų | 73.8 | 8% | 0.084 | 36% | 0.362 | C | S | . | . | H | α-helix | trans | -62.5 | -46.8 | 173.3 | 175.8 | -78.6 | -70.3 | 0 | 0 | 111.3 | F244 G245 F253 Q255 K256 R261 H262 K263 | F244-M259 HydrophobicContact CB-CB 3.96Å; F244-M259 HydrophobicContact CB-CG 4.29Å; G245-M259 WeakPolarHBondContact O-CG 3.2Å; F253-M259 HydrophobicContact CB-CB 4.16Å; F253-M259 HydrophobicContact CD2-CB 3.63Å; F253-M259 HydrophobicContact CD2-CG 4.12Å; F253-M259 HydrophobicContact CE2-CB 4.38Å; F253-M259 HydrophobicContact CG-CB 4.07Å; Q255-M259 PolarHBondContact O-N 2.7Å; K256-M259 HydrophobicContact CG-CE 4.15Å; K256-M259 WeakPolarHBondContact O-CB 3.36Å; K256-M259 PolarHBondContact O-N 3.43Å; K256-M259 VanDerWaalsContact O-N 3.11Å; M259-R261 VanDerWaalsContact C-N 3.35Å; M259-R261 PolarHBondContact O-N 3.04Å; M259-H262 CarbonylContact O-C 3.53Å; M259-H262 WeakPolarHBondContact O-CA 3.37Å; M259-H262 WeakPolarHBondContact O-CB 3.39Å; M259-H262 PolarHBondContact O-N 3.49Å; M259-K263 PolarHBondContact O-N 3.43Å; M259-K263 HydrophobicContact SD-CD 3.62Å; M259-K263 WeakPolarHBondContact SD-CE 3.44Å; M259-K263 HydrophobicContact SD-CG 4.05Å |
| 260 | E | 90.7 | Very high | 89.8 | Confident | 71 Ų | 71 | 78.3 Ų | 78.3 | 33% | 0.332 | 38% | 0.378 | S | S | . | . | H | α-helix | trans | -64.3 | -36.4 | 176.6 | -68.1 | 168.7 | 174 | 0 | 0 | 112.8 | K256 H262 K263 R264 | K256-E260 WeakPolarHBondContact CE-OE1 3.45Å; K256-E260 HydrophobicContact CG-CG 4.47Å; K256-E260 IonicContact NZ-OE1 2.75Å; K256-E260 PolarHBondContact NZ-OE1 3.29Å; K256-E260 WeakPolarHBondContact O-CG 3.36Å; K256-E260 PolarHBondContact O-N 3.23Å; E260-H262 VanDerWaalsContact C-N 3.28Å; E260-K263 PolarHBondContact O-N 3.35Å; E260-R264 PolarHBondContact O-NH1 2.84Å |
| 261 | R | 89.5 | Confident | 89.6 | Confident | 86 Ų | 86 | 74.1 Ų | 74.1 | 33% | 0.325 | 36% | 0.36 | S | S | . | . | H | α-helix | trans | -67 | -30.9 | 171.8 | -174.9 | -175.5 | 65.8 | -175.7 | -4.6 | 111.8 | Y257 H258 M259 R283 | Y257-R261 WeakPolarHBondContact O-CB 3.2Å; Y257-R261 PolarHBondContact O-N 2.83Å; H258-R261 PolarHBondContact O-N 2.81Å; M259-R261 VanDerWaalsContact C-N 3.35Å; M259-R261 PolarHBondContact O-N 3.04Å; R261-R283 HydrophobicContact CG-CG 4.2Å |
| 262 | H | 91.1 | Very high | 89.4 | Confident | 34 Ų | 34 | 73.3 Ų | 73.3 | 16% | 0.157 | 35% | 0.352 | C | S | . | . | H | α-helix | trans | -77.2 | -35.4 | 174.8 | 172.2 | 55.5 | 0 | 0 | 0 | 112.7 | C249 F253 H258 M259 E260 R264 T265 H266 | C249-H262 PolarHBondContact SG-NE2 2.9Å; F253-H262 HydrophobicContact CE1-CB 4.25Å; F253-H262 HydrophobicContact CE2-CB 4.05Å; F253-H262 AromaticContact CE2-CD2 3.43Å; F253-H262 VanDerWaalsContact CE2-CD2 3.43Å; F253-H262 WeakPolarHBondContact CE2-CD2 3.38Å; F253-H262 AromaticContact CE2-CG 3.93Å; F253-H262 HydrophobicContact CZ-CB 3.62Å; F253-H262 AromaticContact CZ-CD2 3.4Å; F253-H262 VanDerWaalsContact CZ-CD2 3.4Å; F253-H262 WeakPolarHBondContact CZ-CD2 3.44Å; F253-H262 AromaticContact CZ-CG 3.5Å; F253-H262 VanDerWaalsContact CZ-CG 3.5Å; H258-H262 WeakPolarHBondContact O-CB 3.29Å; H258-H262 PolarHBondContact O-N 2.93Å; M259-H262 CarbonylContact O-C 3.53Å; M259-H262 WeakPolarHBondContact O-CA 3.37Å; M259-H262 WeakPolarHBondContact O-CB 3.39Å; M259-H262 PolarHBondContact O-N 3.49Å; E260-H262 VanDerWaalsContact C-N 3.28Å; H262-R264 PolarHBondContact O-N 3.48Å; H262-R264 VanDerWaalsContact O-N 3.12Å; H262-T265 PolarHBondContact ND1-OG1 3.42Å; H262-T265 VanDerWaalsContact ND1-OG1 3.14Å; H262-T265 PolarHBondContact O-N 3.24Å; H262-T265 PolarHBondContact O-OG1 3.34Å; H262-H266 AromaticContact CD2-NE2 3.17Å; H262-H266 PolarHBondContact CD2-NE2 3.32Å; H262-H266 AromaticContact CE1-CD2 3.99Å; H262-H266 AromaticContact CE1-NE2 2.68Å; H262-H266 PolarHBondContact CE1-NE2 2.18Å; H262-H266 AromaticContact CG-NE2 3.95Å; H262-H266 AromaticContact ND1-NE2 3.7Å; H262-H266 AromaticContact NE2-CD2 3.88Å; H262-H266 AromaticContact NE2-NE2 2.2Å; H262-H266 PolarHBondContact NE2-NE2 3.17Å |
| 263 | K | 90.2 | Very high | 89.3 | Confident | 51 Ų | 51 | 73.3 Ų | 73.3 | 22% | 0.222 | 35% | 0.352 | C | S | . | . | H | α-helix | trans | -55.5 | -31.5 | 172.2 | -76.4 | -175.3 | 175.6 | 175.8 | 0 | 112.7 | D247 M259 E260 T265 H266 S267 | D247-K263 IonicContact OD1-NZ 3.52Å; D247-K263 PolarHBondContact OD1-NZ 3.27Å; D247-K263 WeakPolarHBondContact OD2-CE 3.45Å; D247-K263 IonicContact OD2-NZ 3.16Å; D247-K263 PolarHBondContact OD2-NZ 3.16Å; M259-K263 PolarHBondContact O-N 3.43Å; M259-K263 HydrophobicContact SD-CD 3.62Å; M259-K263 WeakPolarHBondContact SD-CE 3.44Å; M259-K263 HydrophobicContact SD-CG 4.05Å; E260-K263 PolarHBondContact O-N 3.35Å; K263-T265 VanDerWaalsContact C-N 3.28Å; K263-T265 PolarHBondContact O-N 2.88Å; K263-H266 PolarHBondContact O-N 2.59Å; K263-S267 PolarHBondContact O-N 2.91Å; K263-S267 VanDerWaalsContact O-N 3.1Å |
| 264 | R | 89 | Confident | 89.2 | Confident | 81 Ų | 81 | 71.1 Ų | 71.1 | 31% | 0.306 | 34% | 0.342 | S | S | . | . | H | α-helix | trans | -66.2 | -19.9 | 172 | -62 | -170.6 | -178.4 | 85 | -6.2 | 115.2 | E260 H262 G268 E269 | E260-R264 PolarHBondContact O-NH1 2.84Å; H262-R264 PolarHBondContact O-N 3.48Å; H262-R264 VanDerWaalsContact O-N 3.12Å; R264-G268 PolarHBondContact O-N 3.1Å; R264-E269 HydrophobicContact CB-CB 4.36Å; R264-E269 HydrophobicContact CG-CB 4.36Å; R264-E269 WeakPolarHBondContact CG-OE2 3.46Å; R264-E269 IonicContact NE-OE2 2.76Å; R264-E269 PolarHBondContact O-N 3.07Å |
| 265 | T | 87.6 | Confident | 88.9 | Confident | 91 Ų | 91 | 75.9 Ų | 75.9 | 56% | 0.558 | 36% | 0.364 | S | S | * | . | H | α-helix | trans | -76.8 | -26.9 | 174.6 | 64.8 | 0 | 0 | 0 | 0 | 112.2 | H262 K263 | H262-T265 PolarHBondContact ND1-OG1 3.42Å; H262-T265 VanDerWaalsContact ND1-OG1 3.14Å; H262-T265 PolarHBondContact O-N 3.24Å; H262-T265 PolarHBondContact O-OG1 3.34Å; K263-T265 VanDerWaalsContact C-N 3.28Å; K263-T265 PolarHBondContact O-N 2.88Å |
| 266 | H | 87.3 | Confident | 88.6 | Confident | 91 Ų | 91 | 78.2 Ų | 78.2 | 42% | 0.421 | 38% | 0.38 | S | S | . | . | H | α-helix | trans | -80.1 | -45.1 | 172.3 | -61 | -69.4 | 0 | 0 | 0 | 111.4 | C246 C249 H262 K263 G268 | C246-H266 PolarHBondContact SG-NE2 3.27Å; C246-H266 VanDerWaalsContact SG-NE2 3.36Å; C249-H266 WeakPolarHBondContact CB-CE1 3.4Å; C249-H266 PolarHBondContact SG-CE1 2.88Å; C249-H266 PolarHBondContact SG-NE2 3.3Å; H262-H266 AromaticContact CD2-NE2 3.17Å; H262-H266 PolarHBondContact CD2-NE2 3.32Å; H262-H266 AromaticContact CE1-CD2 3.99Å; H262-H266 AromaticContact CE1-NE2 2.68Å; H262-H266 PolarHBondContact CE1-NE2 2.18Å; H262-H266 AromaticContact CG-NE2 3.95Å; H262-H266 AromaticContact ND1-NE2 3.7Å; H262-H266 AromaticContact NE2-CD2 3.88Å; H262-H266 AromaticContact NE2-NE2 2.2Å; H262-H266 PolarHBondContact NE2-NE2 3.17Å; K263-H266 PolarHBondContact O-N 2.59Å; H266-G268 PolarHBondContact O-N 3.39Å |
| 267 | S | 85.3 | Confident | 88.4 | Confident | 76 Ų | 76 | 74.7 Ų | 74.7 | 53% | 0.531 | 37% | 0.37 | S | S | . | . | S | Bend | trans | -75.2 | 1.1 | -179.3 | -165.2 | 0 | 0 | 0 | 0 | 114.8 | K263 E269 | K263-S267 PolarHBondContact O-N 2.91Å; K263-S267 VanDerWaalsContact O-N 3.1Å; S267-E269 PolarHBondContact O-N 3.35Å |
| 268 | G | 85.3 | Confident | 88.3 | Confident | 50 Ų | 50 | 75.1 Ų | 75.1 | 52% | 0.515 | 38% | 0.376 | S | S | . | . | | | trans | 64.3 | 0.2 | -179.6 | 0 | 0 | 0 | 0 | 0 | 116.4 | R264 H266 K270 | R264-G268 PolarHBondContact O-N 3.1Å; H266-G268 PolarHBondContact O-N 3.39Å; G268-K270 PolarHBondContact O-N 3.23Å |
| 269 | E | 85.1 | Confident | 88 | Confident | 97 Ų | 97 | 79.2 Ų | 79.2 | 45% | 0.453 | 40% | 0.395 | S | S | . | . | | | trans | -58.6 | 120.9 | -170.4 | -70.8 | -172.2 | 161.2 | 0 | 0 | 113 | R264 S267 P271 S282 | R264-E269 HydrophobicContact CB-CB 4.36Å; R264-E269 HydrophobicContact CG-CB 4.36Å; R264-E269 WeakPolarHBondContact CG-OE2 3.46Å; R264-E269 IonicContact NE-OE2 2.76Å; R264-E269 PolarHBondContact O-N 3.07Å; S267-E269 PolarHBondContact O-N 3.35Å; E269-P271 VanDerWaalsContact C-CD 3.4Å; E269-P271 WeakPolarHBondContact O-CD 3.39Å; E269-S282 WeakPolarHBondContact O-CA 3.39Å; E269-S282 WeakPolarHBondContact O-CB 3.45Å |
| 270 | K | 85.6 | Confident | 87.8 | Confident | 128 Ų | 128 | 84.6 Ų | 84.6 | 56% | 0.557 | 42% | 0.416 | S | S | * | . | | | trans | -118.8 | 64.1 | 175.3 | -64.3 | 167.3 | -179 | 176.4 | 0 | 112.2 | G268 Y272 F281 | G268-K270 PolarHBondContact O-N 3.23Å; K270-Y272 PolarHBondContact O-N 3.33Å; K270-Y272 VanDerWaalsContact O-N 3.12Å; K270-F281 CarbonylContact C-O 3.53Å; K270-F281 VanDerWaalsContact CA-O 3.31Å; K270-F281 WeakPolarHBondContact CA-O 3.18Å |
| 271 | P | 85.8 | Confident | 87.7 | Confident | 80 Ų | 80 | 83.2 Ų | 83.2 | 52% | 0.519 | 41% | 0.409 | S | S | . | . | | | trans | -72.1 | -4.8 | -170.1 | 30.2 | -36.5 | 0 | 0 | 0 | 115.2 | E269 | E269-P271 VanDerWaalsContact C-CD 3.4Å; E269-P271 WeakPolarHBondContact O-CD 3.39Å |
| 272 | Y | 87.5 | Confident | 87.6 | Confident | 82 Ų | 82 | 81.1 Ų | 81.1 | 32% | 0.322 | 41% | 0.407 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -108.7 | 98.2 | -176.2 | -54.6 | -72.9 | 0 | 0 | 0 | 111.1 | K270 F281 T284 | K270-Y272 PolarHBondContact O-N 3.33Å; K270-Y272 VanDerWaalsContact O-N 3.12Å; Y272-F281 WeakPolarHBondContact CB-O 3.36Å; Y272-F281 WeakPolarHBondContact CD2-O 3.47Å; Y272-F281 PolarHBondContact N-O 2.83Å; Y272-F281 PolarHBondContact O-N 3.21Å; Y272-T284 HydrophobicContact CD1-CG2 3.68Å; Y272-T284 HydrophobicContact CD2-CG2 4.41Å; Y272-T284 HydrophobicContact CE1-CG2 3.33Å; Y272-T284 HydrophobicContact CE2-CG2 4.11Å; Y272-T284 HydrophobicContact CG-CG2 4.22Å |
| 273 | R | 89.9 | Confident | 87.4 | Confident | 151 Ų | 151 | 82.8 Ų | 82.8 | 57% | 0.57 | 41% | 0.412 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -79.7 | 149.7 | 173 | 79.8 | 178.7 | -172 | 174.6 | 3.2 | 112.1 | Q279 Y280 L287 | R273-Q279 CarbonylContact C-O 3.54Å; R273-Q279 WeakPolarHBondContact CA-O 3.5Å; R273-Y280 HydrophobicContact CB-CD1 3.89Å; R273-Y280 HydrophobicContact CB-CE1 3.77Å; R273-L287 WeakPolarHBondContact O-CD2 3.36Å |
| 274 | C | 90.9 | Very high | 87.3 | Confident | 0 Ų | 0 | 83.7 Ų | 83.7 | 0% | 0 | 42% | 0.422 | C | S | . | . | | | trans | -89.2 | 122.6 | 163.1 | -171.8 | 0 | 0 | 0 | 0 | 108.9 | T276 Q278 Q279 F281 L287 H290 | C274-T276 PolarHBondContact O-N 2.98Å; C274-Q278 WeakPolarHBondContact O-CA 3.18Å; C274-Q278 PolarHBondContact O-N 3.23Å; C274-Q279 PolarHBondContact N-O 3.39Å; C274-F281 HydrophobicContact CB-CE2 4.26Å; C274-L287 HydrophobicContact CB-CD1 3.61Å; C274-H290 VanDerWaalsContact SG-CD2 3.56Å; C274-H290 PolarHBondContact SG-NE2 3.32Å |
| 275 | E | 86.6 | Confident | 87.3 | Confident | 117 Ų | 117 | 82.5 Ų | 82.5 | 55% | 0.547 | 42% | 0.421 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -64.9 | -33.6 | 176.2 | -59.3 | 89.3 | 163.9 | 0 | 0 | 111.7 | K291 | E275-K291 IonicContact OE1-NZ 2.6Å; E275-K291 WeakPolarHBondContact OE2-CE 3.5Å; E275-K291 IonicContact OE2-NZ 2.81Å; E275-K291 PolarHBondContact OE2-NZ 2.95Å |
| 276 | T | 86.1 | Confident | 87.3 | Confident | 76 Ų | 76 | 84.6 Ų | 84.6 | 47% | 0.466 | 42% | 0.419 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -68.4 | -50.9 | -171.7 | -48.5 | 0 | 0 | 0 | 0 | 112.7 | C274 C294 I298 | C274-T276 PolarHBondContact O-N 2.98Å; T276-C294 VanDerWaalsContact CB-SG 3.5Å; T276-C294 VanDerWaalsContact CG2-SG 3.58Å; T276-I298 HydrophobicContact CG2-CD1 3.65Å; T276-I298 WeakPolarHBondContact O-CD1 3.33Å |
| 277 | C | 87.2 | Confident | 87.5 | Confident | 40 Ų | 40 | 81 Ų | 81 | 27% | 0.27 | 40% | 0.403 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -123.3 | 22.8 | 179 | 46.8 | 0 | 0 | 0 | 0 | 113.6 | Q279 H290 C294 I298 | C277-Q279 PolarHBondContact O-N 3.24Å; C277-H290 PolarHBondContact SG-CE1 2.77Å; C277-H290 PolarHBondContact SG-NE2 2.91Å; C277-C294 WeakPolarHBondContact CB-SG 3.34Å; C277-C294 PolarHBondContact N-SG 3.06Å; C277-C294 WeakPolarHBondContact SG-CB 3.33Å; C277-C294 CovalentContact SG-SG 2.04Å; C277-C294 PolarHBondContact SG-SG 3.48Å; C277-I298 HydrophobicContact CB-CD1 3.96Å; C277-I298 HydrophobicContact CB-CG1 4.38Å |
| 278 | Q | 87.4 | Confident | 87.8 | Confident | 129 Ų | 129 | 81.5 Ų | 81.5 | 60% | 0.603 | 40% | 0.399 | S | S | * | . | | | trans | 57.5 | -2 | 171.9 | -52.5 | -164.8 | 27.6 | 0 | 0 | 117.6 | C274 Y280 | C274-Q278 WeakPolarHBondContact O-CA 3.18Å; C274-Q278 PolarHBondContact O-N 3.23Å; Q278-Y280 VanDerWaalsContact O-CD2 3.3Å; Q278-Y280 WeakPolarHBondContact O-CD2 3.47Å; Q278-Y280 WeakPolarHBondContact O-CE2 3.29Å |
| 279 | Q | 86.6 | Confident | 87.9 | Confident | 116 Ų | 116 | 85 Ų | 85 | 54% | 0.542 | 40% | 0.4 | S | S | . | . | | | trans | -62.6 | 140.7 | -179.3 | -74 | -63.3 | -24.9 | 0 | 0 | 113.3 | R273 C274 C277 F281 | R273-Q279 CarbonylContact C-O 3.54Å; R273-Q279 WeakPolarHBondContact CA-O 3.5Å; C274-Q279 PolarHBondContact N-O 3.39Å; C277-Q279 PolarHBondContact O-N 3.24Å; Q279-F281 HydrophobicContact CB-CE2 3.7Å; Q279-F281 HydrophobicContact CB-CZ 3.89Å; Q279-F281 WeakPolarHBondContact O-CD2 3.49Å; Q279-F281 WeakPolarHBondContact O-CE2 3.47Å |
| 280 | Y | 89.4 | Confident | 88.1 | Confident | 130 Ų | 130 | 82.1 Ų | 82.1 | 51% | 0.51 | 39% | 0.387 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -103.9 | 132.7 | -175.3 | -69.9 | -92.8 | 0 | 0 | 0 | 112.4 | R273 Q278 | R273-Y280 HydrophobicContact CB-CD1 3.89Å; R273-Y280 HydrophobicContact CB-CE1 3.77Å; Q278-Y280 VanDerWaalsContact O-CD2 3.3Å; Q278-Y280 WeakPolarHBondContact O-CD2 3.47Å; Q278-Y280 WeakPolarHBondContact O-CE2 3.29Å |
| 281 | F | 88.3 | Confident | 88.2 | Confident | 42 Ų | 42 | 80.3 Ų | 80.3 | 18% | 0.184 | 38% | 0.379 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -123.8 | 143.4 | -176.6 | -60.9 | -87.4 | 0 | 0 | 0 | 112.2 | K270 Y272 C274 Q279 R283 R286 L287 H290 | K270-F281 CarbonylContact C-O 3.53Å; K270-F281 VanDerWaalsContact CA-O 3.31Å; K270-F281 WeakPolarHBondContact CA-O 3.18Å; Y272-F281 WeakPolarHBondContact CB-O 3.36Å; Y272-F281 WeakPolarHBondContact CD2-O 3.47Å; Y272-F281 PolarHBondContact N-O 2.83Å; Y272-F281 PolarHBondContact O-N 3.21Å; C274-F281 HydrophobicContact CB-CE2 4.26Å; Q279-F281 HydrophobicContact CB-CE2 3.7Å; Q279-F281 HydrophobicContact CB-CZ 3.89Å; Q279-F281 WeakPolarHBondContact O-CD2 3.49Å; Q279-F281 WeakPolarHBondContact O-CE2 3.47Å; F281-R283 VanDerWaalsContact C-N 3.25Å; F281-R283 PolarHBondContact O-N 3.33Å; F281-R286 HydrophobicContact CD1-CB 3.97Å; F281-L287 HydrophobicContact CB-CB 4.31Å; F281-L287 HydrophobicContact CD2-CB 4.12Å; F281-L287 HydrophobicContact CD2-CD1 3.91Å; F281-L287 HydrophobicContact CE2-CD1 4.18Å; F281-L287 HydrophobicContact CG-CB 4.31Å; F281-H290 HydrophobicContact CE1-CB 4.11Å; F281-H290 HydrophobicContact CE2-CB 4.27Å; F281-H290 AromaticContact CE2-CD2 3.26Å; F281-H290 WeakPolarHBondContact CE2-CD2 3.49Å; F281-H290 AromaticContact CE2-CG 3.75Å; F281-H290 AromaticContact CE2-NE2 3.61Å; F281-H290 HydrophobicContact CZ-CB 3.75Å; F281-H290 AromaticContact CZ-CD2 3.31Å; F281-H290 WeakPolarHBondContact CZ-CD2 3.5Å; F281-H290 AromaticContact CZ-CE1 3.78Å; F281-H290 AromaticContact CZ-CG 3.3Å; F281-H290 AromaticContact CZ-ND1 3.62Å; F281-H290 AromaticContact CZ-NE2 3.61Å |
| 282 | S | 87.3 | Confident | 88.2 | Confident | 41 Ų | 41 | 83.8 Ų | 83.8 | 29% | 0.287 | 38% | 0.381 | S | S | . | . | S | Bend | trans | -76.8 | -7.8 | 174 | 57.2 | 0 | 0 | 0 | 0 | 114.2 | E269 | E269-S282 WeakPolarHBondContact O-CA 3.39Å; E269-S282 WeakPolarHBondContact O-CB 3.45Å |
| 283 | R | 87 | Confident | 88 | Confident | 69 Ų | 69 | 84.1 Ų | 84.1 | 26% | 0.26 | 39% | 0.392 | S | S | . | . | | | trans | -146.5 | 135.8 | -172.7 | -70.4 | 168 | 56.6 | 163.9 | -7.5 | 112.6 | R261 F281 D285 R286 L287 | R261-R283 HydrophobicContact CG-CG 4.2Å; F281-R283 VanDerWaalsContact C-N 3.25Å; F281-R283 PolarHBondContact O-N 3.33Å; R283-D285 VanDerWaalsContact C-N 3.33Å; R283-D285 WeakPolarHBondContact CB-OD1 3.26Å; R283-D285 IonicContact CZ-OD1 2.66Å; R283-D285 VanDerWaalsContact CZ-OD1 3.3Å; R283-D285 IonicContact CZ-OD2 2.76Å; R283-D285 IonicContact NE-OD1 2.99Å; R283-D285 PolarHBondContact NE-OD1 3.16Å; R283-D285 IonicContact NE-OD2 3.58Å; R283-D285 IonicContact NH2-OD1 3.3Å; R283-D285 PolarHBondContact NH2-OD1 3.03Å; R283-D285 IonicContact NH2-OD2 3.66Å; R283-D285 PolarHBondContact NH2-OD2 2.85Å; R283-D285 PolarHBondContact O-N 3.09Å; R283-R286 HydrophobicContact CB-CB 4.3Å; R283-R286 HydrophobicContact CB-CG 4.09Å; R283-R286 PolarHBondContact O-N 3.29Å; R283-R286 VanDerWaalsContact O-N 3.16Å; R283-L287 PolarHBondContact O-N 2.99Å; R283-L287 VanDerWaalsContact O-N 3.09Å |
| 284 | T | 88.3 | Confident | 87.6 | Confident | 70 Ų | 70 | 77.4 Ų | 77.4 | 43% | 0.429 | 37% | 0.368 | S | S | . | . | H | α-helix | trans | -54.9 | -44.1 | 171.6 | 49.2 | 0 | 0 | 0 | 0 | 112.7 | Y272 R286 L287 L288 | Y272-T284 HydrophobicContact CD1-CG2 3.68Å; Y272-T284 HydrophobicContact CD2-CG2 4.41Å; Y272-T284 HydrophobicContact CE1-CG2 3.33Å; Y272-T284 HydrophobicContact CE2-CG2 4.11Å; Y272-T284 HydrophobicContact CG-CG2 4.22Å; T284-R286 PolarHBondContact O-N 3.06Å; T284-L287 CarbonylContact O-C 3.56Å; T284-L287 PolarHBondContact O-N 3.12Å; T284-L287 VanDerWaalsContact O-N 3.12Å; T284-L288 WeakPolarHBondContact O-CD1 3.45Å; T284-L288 PolarHBondContact O-N 2.75Å |
| 285 | D | 88.5 | Confident | 86.4 | Confident | 57 Ų | 57 | 79 Ų | 79 | 31% | 0.305 | 39% | 0.385 | S | S | . | . | H | α-helix | trans | -67.3 | -22.2 | -178.3 | 73.2 | -79.5 | 0 | 0 | 0 | 113.6 | R283 K289 | R283-D285 VanDerWaalsContact C-N 3.33Å; R283-D285 WeakPolarHBondContact CB-OD1 3.26Å; R283-D285 IonicContact CZ-OD1 2.66Å; R283-D285 VanDerWaalsContact CZ-OD1 3.3Å; R283-D285 IonicContact CZ-OD2 2.76Å; R283-D285 IonicContact NE-OD1 2.99Å; R283-D285 PolarHBondContact NE-OD1 3.16Å; R283-D285 IonicContact NE-OD2 3.58Å; R283-D285 IonicContact NH2-OD1 3.3Å; R283-D285 PolarHBondContact NH2-OD1 3.03Å; R283-D285 IonicContact NH2-OD2 3.66Å; R283-D285 PolarHBondContact NH2-OD2 2.85Å; R283-D285 PolarHBondContact O-N 3.09Å; D285-K289 VanDerWaalsContact O-CG 3.28Å; D285-K289 WeakPolarHBondContact O-CG 3.29Å; D285-K289 PolarHBondContact O-N 3.28Å |
| 286 | R | 88.7 | Confident | 85.2 | Confident | 134 Ų | 134 | 79.5 Ų | 79.5 | 51% | 0.506 | 39% | 0.388 | S | S | . | . | H | α-helix | trans | -79.3 | -44.4 | 170.3 | -65.8 | -62.9 | -170.6 | 169.1 | 1.1 | 110.7 | F281 R283 T284 L288 K289 H290 | F281-R286 HydrophobicContact CD1-CB 3.97Å; R283-R286 HydrophobicContact CB-CB 4.3Å; R283-R286 HydrophobicContact CB-CG 4.09Å; R283-R286 PolarHBondContact O-N 3.29Å; R283-R286 VanDerWaalsContact O-N 3.16Å; T284-R286 PolarHBondContact O-N 3.06Å; R286-L288 PolarHBondContact O-N 3Å; R286-K289 PolarHBondContact O-N 3.4Å; R286-H290 VanDerWaalsContact O-CB 3.31Å; R286-H290 WeakPolarHBondContact O-CB 3.47Å; R286-H290 PolarHBondContact O-N 3.04Å |
| 287 | L | 91.8 | Very high | 83.8 | Confident | 17 Ų | 17 | 78.1 Ų | 78.1 | 9% | 0.089 | 39% | 0.388 | C | S | . | . | H | α-helix | trans | -57.4 | -47.5 | 172.8 | 174.3 | 60.8 | 0 | 0 | 0 | 112.2 | R273 C274 F281 R283 T284 K289 H290 K291 | R273-L287 WeakPolarHBondContact O-CD2 3.36Å; C274-L287 HydrophobicContact CB-CD1 3.61Å; F281-L287 HydrophobicContact CB-CB 4.31Å; F281-L287 HydrophobicContact CD2-CB 4.12Å; F281-L287 HydrophobicContact CD2-CD1 3.91Å; F281-L287 HydrophobicContact CE2-CD1 4.18Å; F281-L287 HydrophobicContact CG-CB 4.31Å; R283-L287 PolarHBondContact O-N 2.99Å; R283-L287 VanDerWaalsContact O-N 3.09Å; T284-L287 CarbonylContact O-C 3.56Å; T284-L287 PolarHBondContact O-N 3.12Å; T284-L287 VanDerWaalsContact O-N 3.12Å; L287-K289 PolarHBondContact O-N 2.86Å; L287-H290 CarbonylContact O-C 3.55Å; L287-H290 PolarHBondContact O-N 2.58Å; L287-K291 HydrophobicContact CD1-CD 4.4Å; L287-K291 HydrophobicContact CD1-CG 3.93Å; L287-K291 HydrophobicContact CG-CG 4.37Å; L287-K291 PolarHBondContact O-N 3.38Å |
| 288 | L | 89.9 | Confident | 82.3 | Confident | 85 Ų | 85 | 80.3 Ų | 80.3 | 45% | 0.445 | 40% | 0.397 | S | S | . | . | H | α-helix | trans | -65.5 | -36.3 | -179.8 | -89.2 | 81.1 | 0 | 0 | 0 | 112.6 | T284 R286 R292 | T284-L288 WeakPolarHBondContact O-CD1 3.45Å; T284-L288 PolarHBondContact O-N 2.75Å; R286-L288 PolarHBondContact O-N 3Å; L288-R292 WeakPolarHBondContact O-CG 3.43Å |
| 289 | K | 88.3 | Confident | 80.7 | Confident | 123 Ų | 123 | 81.3 Ų | 81.3 | 54% | 0.535 | 40% | 0.399 | S | S | . | . | H | α-helix | trans | -65.1 | -41.5 | 172.4 | -77.6 | 179.2 | 177.7 | -169.5 | 0 | 111.4 | D285 R286 L287 R292 | D285-K289 VanDerWaalsContact O-CG 3.28Å; D285-K289 WeakPolarHBondContact O-CG 3.29Å; D285-K289 PolarHBondContact O-N 3.28Å; R286-K289 PolarHBondContact O-N 3.4Å; L287-K289 PolarHBondContact O-N 2.86Å; K289-R292 PolarHBondContact O-N 3.01Å |
| 290 | H | 88.8 | Confident | 79.1 | Confident | 38 Ų | 38 | 84.4 Ų | 84.4 | 18% | 0.176 | 41% | 0.411 | C | S | . | . | H | α-helix | trans | -71.5 | -37.1 | 178.9 | 166.4 | 81.3 | 0 | 0 | 0 | 113.4 | C274 C277 F281 R286 L287 R292 T293 C294 | C274-H290 VanDerWaalsContact SG-CD2 3.56Å; C274-H290 PolarHBondContact SG-NE2 3.32Å; C277-H290 PolarHBondContact SG-CE1 2.77Å; C277-H290 PolarHBondContact SG-NE2 2.91Å; F281-H290 HydrophobicContact CE1-CB 4.11Å; F281-H290 HydrophobicContact CE2-CB 4.27Å; F281-H290 AromaticContact CE2-CD2 3.26Å; F281-H290 WeakPolarHBondContact CE2-CD2 3.49Å; F281-H290 AromaticContact CE2-CG 3.75Å; F281-H290 AromaticContact CE2-NE2 3.61Å; F281-H290 HydrophobicContact CZ-CB 3.75Å; F281-H290 AromaticContact CZ-CD2 3.31Å; F281-H290 WeakPolarHBondContact CZ-CD2 3.5Å; F281-H290 AromaticContact CZ-CE1 3.78Å; F281-H290 AromaticContact CZ-CG 3.3Å; F281-H290 AromaticContact CZ-ND1 3.62Å; F281-H290 AromaticContact CZ-NE2 3.61Å; R286-H290 VanDerWaalsContact O-CB 3.31Å; R286-H290 WeakPolarHBondContact O-CB 3.47Å; R286-H290 PolarHBondContact O-N 3.04Å; L287-H290 CarbonylContact O-C 3.55Å; L287-H290 PolarHBondContact O-N 2.58Å; H290-R292 PolarHBondContact O-N 3.48Å; H290-R292 VanDerWaalsContact O-N 3.16Å; H290-T293 PolarHBondContact O-N 3.23Å; H290-T293 PolarHBondContact O-OG1 2.9Å; H290-C294 WeakPolarHBondContact O-CB 3.3Å; H290-C294 PolarHBondContact O-N 3.45Å |
| 291 | K | 87.5 | Confident | 77.3 | Confident | 90 Ų | 90 | 81.7 Ų | 81.7 | 39% | 0.391 | 42% | 0.422 | S | S | . | . | H | α-helix | trans | -58.7 | -27.1 | 174.1 | -83.2 | -166.2 | 170.9 | -167.1 | 0 | 112.7 | E275 L287 T293 | E275-K291 IonicContact OE1-NZ 2.6Å; E275-K291 WeakPolarHBondContact OE2-CE 3.5Å; E275-K291 IonicContact OE2-NZ 2.81Å; E275-K291 PolarHBondContact OE2-NZ 2.95Å; L287-K291 HydrophobicContact CD1-CD 4.4Å; L287-K291 HydrophobicContact CD1-CG 3.93Å; L287-K291 HydrophobicContact CG-CG 4.37Å; L287-K291 PolarHBondContact O-N 3.38Å; K291-T293 VanDerWaalsContact C-N 3.31Å; K291-T293 PolarHBondContact O-N 3.29Å |
| 292 | R | 86.3 | Confident | 75.5 | Confident | 152 Ų | 152 | 87.2 Ų | 87.2 | 57% | 0.574 | 45% | 0.453 | S | S | * | . | H | α-helix | trans | -74.7 | -13.6 | 174.4 | -64.1 | 171 | -174.7 | 168.1 | -0.2 | 114.4 | P104 L288 K289 H290 | P104-R292 VanDerWaalsContact CG-NH1 3.3Å; L288-R292 WeakPolarHBondContact O-CG 3.43Å; K289-R292 PolarHBondContact O-N 3.01Å; H290-R292 PolarHBondContact O-N 3.48Å; H290-R292 VanDerWaalsContact O-N 3.16Å |
| 293 | T | 83.9 | Confident | 73.2 | Confident | 90 Ų | 90 | 91.4 Ų | 91.4 | 55% | 0.552 | 47% | 0.472 | S | S | * | . | H | α-helix | trans | -123.6 | -25.7 | -176.5 | 59.4 | 0 | 0 | 0 | 0 | 114 | H290 K291 G295 E296 | H290-T293 PolarHBondContact O-N 3.23Å; H290-T293 PolarHBondContact O-OG1 2.9Å; K291-T293 VanDerWaalsContact C-N 3.31Å; K291-T293 PolarHBondContact O-N 3.29Å; T293-G295 PolarHBondContact O-N 2.77Å; T293-E296 PolarHBondContact O-N 3.07Å |
| 294 | C | 80.5 | Confident | 71.5 | Confident | 9 Ų | 9 | 92.8 Ų | 92.8 | 6% | 0.061 | 49% | 0.49 | C | S | . | . | H | α-helix | trans | -56.8 | -30.7 | 177.9 | 171.1 | 0 | 0 | 0 | 0 | 113.2 | T276 C277 H290 E296 G297 | T276-C294 VanDerWaalsContact CB-SG 3.5Å; T276-C294 VanDerWaalsContact CG2-SG 3.58Å; C277-C294 WeakPolarHBondContact CB-SG 3.34Å; C277-C294 PolarHBondContact N-SG 3.06Å; C277-C294 WeakPolarHBondContact SG-CB 3.33Å; C277-C294 CovalentContact SG-SG 2.04Å; C277-C294 PolarHBondContact SG-SG 3.48Å; H290-C294 WeakPolarHBondContact O-CB 3.3Å; H290-C294 PolarHBondContact O-N 3.45Å; C294-E296 VanDerWaalsContact C-N 3.27Å; C294-E296 PolarHBondContact O-N 2.83Å; C294-G297 PolarHBondContact O-N 3.17Å |
| 295 | G | 66.4 | Low | 69.5 | Low | 35 Ų | 35 | 92.6 Ų | 92.6 | 36% | 0.361 | 50% | 0.502 | S | S | . | . | H | α-helix | trans | -64.8 | -20.4 | 179.4 | 0 | 0 | 0 | 0 | 0 | 115.8 | T293 | T293-G295 PolarHBondContact O-N 2.77Å |
| 296 | E | 60.4 | Low | 67.5 | Low | 127 Ų | 127 | 98 Ų | 98 | 59% | 0.593 | 53% | 0.527 | S | S | * | . | H | α-helix | trans | -90.8 | -22.1 | 177.3 | -67.3 | -52 | 124.4 | 0 | 0 | 113.4 | T293 C294 K299 | T293-E296 PolarHBondContact O-N 3.07Å; C294-E296 VanDerWaalsContact C-N 3.27Å; C294-E296 PolarHBondContact O-N 2.83Å; E296-K299 VanDerWaalsContact CD-NZ 3.29Å; E296-K299 IonicContact OE1-NZ 3.68Å; E296-K299 PolarHBondContact OE1-NZ 2.85Å; E296-K299 IonicContact OE2-NZ 2.62Å; E296-K299 PolarHBondContact OE2-NZ 2.14Å; E296-K299 VanDerWaalsContact OE2-NZ 3.16Å |
| 297 | G | 56.5 | Low | 65.6 | Low | 47 Ų | 47 | 98.2 Ų | 98.2 | 49% | 0.485 | 54% | 0.535 | S | S | . | . | H | α-helix | trans | -71 | -41.6 | 179.5 | 0 | 0 | 0 | 0 | 0 | 113.2 | C294 K299 K300 | C294-G297 PolarHBondContact O-N 3.17Å; G297-K299 VanDerWaalsContact C-N 3.29Å; G297-K299 PolarHBondContact O-N 3.4Å; G297-K300 PolarHBondContact O-N 3.33Å |
| 298 | I | 57 | Low | 63.4 | Low | 86 Ų | 86 | 104.2 Ų | 104.2 | 44% | 0.441 | 57% | 0.568 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -70.2 | -25.4 | -171.7 | -56 | -176.4 | 0 | 0 | 0 | 112.5 | T276 C277 K300 | T276-I298 HydrophobicContact CG2-CD1 3.65Å; T276-I298 WeakPolarHBondContact O-CD1 3.33Å; C277-I298 HydrophobicContact CB-CD1 3.96Å; C277-I298 HydrophobicContact CB-CG1 4.38Å; I298-K300 PolarHBondContact O-N 2.79Å; I298-K300 VanDerWaalsContact O-N 3.1Å |
| 299 | K | 54.3 | Low | 61.3 | Low | 149 Ų | 149 | 108.2 Ų | 108.2 | 65% | 0.648 | 59% | 0.589 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -66.7 | -7.7 | 173.3 | -58.6 | 178.8 | -161.4 | 157 | 0 | 113.3 | E296 G297 | E296-K299 VanDerWaalsContact CD-NZ 3.29Å; E296-K299 IonicContact OE1-NZ 3.68Å; E296-K299 PolarHBondContact OE1-NZ 2.85Å; E296-K299 IonicContact OE2-NZ 2.62Å; E296-K299 PolarHBondContact OE2-NZ 2.14Å; E296-K299 VanDerWaalsContact OE2-NZ 3.16Å; G297-K299 VanDerWaalsContact C-N 3.29Å; G297-K299 PolarHBondContact O-N 3.4Å |
| 300 | K | 52.9 | Low | 58.8 | Low | 182 Ų | 182 | 106.1 Ų | 106.1 | 79% | 0.791 | 60% | 0.602 | S | S | * | * | S | Bend | trans | -115.8 | 59.8 | 178.5 | -67.2 | -168.6 | 176.4 | -175 | 0 | 112.3 | G297 I298 | G297-K300 PolarHBondContact O-N 3.33Å; I298-K300 PolarHBondContact O-N 2.79Å; I298-K300 VanDerWaalsContact O-N 3.1Å |
| 301 | G | 50.6 | Low | 56 | Low | 73 Ų | 73 | 113.7 Ų | 113.7 | 75% | 0.753 | 63% | 0.634 | S | S | * | * | | | trans | 61.5 | 55.2 | 150.2 | 0 | 0 | 0 | 0 | 0 | 116.3 | | |
| 302 | L | 51.3 | Low | 53.3 | Low | 157 Ų | 157 | 115.6 Ų | 115.6 | 82% | 0.822 | 65% | 0.653 | S | S | * | * | | | trans | -105.8 | 106.2 | 156.8 | -75.1 | 175.2 | 0 | 0 | 0 | 108.8 | | |
| 303 | D | 38.7 | Very low | 51.1 | Low | 130 Ų | 130 | 115.3 Ų | 115.3 | 70% | 0.695 | 66% | 0.663 | S | S | * | * | | | trans | -63.4 | 140.1 | 169.7 | -177.2 | -87.4 | 0 | 0 | 0 | 110.3 | G305 | D303-G305 PolarHBondContact O-N 2.96Å; D303-G305 VanDerWaalsContact O-N 3.12Å; D303-G305 WeakPolarHBondContact OD1-CA 3.46Å; D303-G305 PolarHBondContact OD1-N 3.3Å |
| 304 | P | 51.6 | Low | 48.8 | Very low | 98 Ų | 98 | 118.3 Ų | 118.3 | 64% | 0.636 | 67% | 0.673 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -67 | -4.5 | -178.8 | -22.6 | 35 | 0 | 0 | 0 | 116.4 | M306 M307 | P304-M306 PolarHBondContact O-N 2.81Å; P304-M307 HydrophobicContact CB-CE 4.18Å; P304-M307 WeakPolarHBondContact O-CE 3.35Å |
| 305 | G | 46.4 | Very low | 46.6 | Very low | 66 Ų | 66 | 120.7 Ų | 120.7 | 68% | 0.68 | 70% | 0.699 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -81.4 | -0.8 | -168.1 | 0 | 0 | 0 | 0 | 0 | 117.9 | D303 | D303-G305 PolarHBondContact O-N 2.96Å; D303-G305 VanDerWaalsContact O-N 3.12Å; D303-G305 WeakPolarHBondContact OD1-CA 3.46Å; D303-G305 PolarHBondContact OD1-N 3.3Å |
| 306 | M | 45.1 | Very low | 45.1 | Very low | 171 Ų | 171 | 127.8 Ų | 127.8 | 84% | 0.842 | 72% | 0.723 | S | S | * | * | | | trans | -137.7 | 50.1 | -169.8 | -155.7 | -161 | 75 | 0 | 0 | 115.1 | P304 | P304-M306 PolarHBondContact O-N 2.81Š|
| 307 | M | 49.4 | Very low | 43.6 | Very low | 137 Ų | 137 | 125.2 Ų | 125.2 | 68% | 0.675 | 73% | 0.731 | S | S | * | * | | | trans | -132.6 | 30.9 | 168.7 | 63 | -101.5 | 175.1 | 0 | 0 | 114.6 | P304 | P304-M307 HydrophobicContact CB-CE 4.18Å; P304-M307 WeakPolarHBondContact O-CE 3.35Å |
| 308 | D | 44.7 | Very low | 42.5 | Very low | 144 Ų | 144 | 128.1 Ų | 128.1 | 77% | 0.77 | 74% | 0.744 | S | S | * | * | S | Bend | trans | -109.5 | 154.1 | 154.4 | -157.5 | -9.1 | 0 | 0 | 0 | 108.9 | | |
| 309 | L | 46.2 | Very low | 41.3 | Very low | 169 Ų | 169 | 134.5 Ų | 134.5 | 89% | 0.885 | 76% | 0.764 | S | S | * | * | S | Bend | trans | 58.5 | 88.5 | -170.7 | -52.5 | 177.7 | 0 | 0 | 0 | 115.1 | | |
| 310 | G | 35.7 | Very low | 40.2 | Very low | 78 Ų | 78 | 130.4 Ų | 130.4 | 80% | 0.804 | 76% | 0.764 | S | S | * | * | | | trans | 168.3 | 27.5 | 168.2 | 0 | 0 | 0 | 0 | 0 | 122.9 | | |
| 311 | F | 29.5 | Very low | 39.1 | Very low | 197 Ų | 197 | 129.3 Ų | 129.3 | 86% | 0.864 | 77% | 0.765 | S | S | * | * | | | trans | -143.4 | 89.1 | 159.9 | -150 | -89.9 | 0 | 0 | 0 | 112.6 | | |
| 312 | V | 32.1 | Very low | 38.4 | Very low | 130 Ų | 130 | 131.6 Ų | 131.6 | 79% | 0.788 | 77% | 0.765 | S | S | * | * | | | trans | -74 | 151 | 170.7 | -159.5 | 0 | 0 | 0 | 0 | 109 | | |
| 313 | D | 40.7 | Very low | 37.5 | Very low | 147 Ų | 147 | 133.4 Ų | 133.4 | 79% | 0.786 | 77% | 0.769 | S | S | * | * | | | trans | -56.6 | 142.3 | 174.8 | -177.6 | 30.9 | 0 | 0 | 0 | 112.3 | G315 | D313-G315 PolarHBondContact OD1-N 2.89Š|
| 314 | M | 35.7 | Very low | 36.9 | Very low | 152 Ų | 152 | 131.1 Ų | 131.1 | 75% | 0.749 | 78% | 0.776 | S | S | * | * | | | trans | -142.8 | 66.7 | 169.1 | -171.7 | 158 | 60.7 | 0 | 0 | 109.7 | | |
| 315 | G | 34.1 | Very low | 35.9 | Very low | 60 Ų | 60 | 133.7 Ų | 133.7 | 62% | 0.619 | 78% | 0.784 | S | S | * | * | | | trans | -57.7 | 144.4 | 162.5 | 0 | 0 | 0 | 0 | 0 | 111.5 | D313 | D313-G315 PolarHBondContact OD1-N 2.89Š|
| 316 | Q | 34.5 | Very low | 35.1 | Very low | 183 Ų | 183 | 137.6 Ų | 137.6 | 86% | 0.855 | 79% | 0.794 | S | S | * | * | | | trans | -118.5 | 112.2 | 175.9 | -71.5 | -174.7 | -35.7 | 0 | 0 | 110.1 | | |
| 317 | G | 28.9 | Very low | 34.6 | Very low | 74 Ų | 74 | 132.1 Ų | 132.1 | 76% | 0.763 | 78% | 0.782 | S | S | * | * | | | trans | -95.4 | -162.1 | 166.6 | 0 | 0 | 0 | 0 | 0 | 112.2 | | |
| 318 | S | 33.8 | Very low | 33.7 | Very low | 107 Ų | 107 | 131.5 Ų | 131.5 | 75% | 0.748 | 79% | 0.791 | S | S | * | * | | | trans | -54.8 | 165.4 | 166.9 | 48.4 | 0 | 0 | 0 | 0 | 111.7 | | |
| 319 | Y | 30.3 | Very low | 33.1 | Very low | 220 Ų | 220 | 130.7 Ų | 130.7 | 86% | 0.863 | 79% | 0.792 | S | S | * | * | | | cis | -164.3 | -178.2 | 40.5 | 32.1 | -102.4 | 0 | 0 | 0 | 107.6 | | |
| 320 | G | 31.3 | Very low | 32.4 | Very low | 63 Ų | 63 | 126.2 Ų | 126.2 | 65% | 0.649 | 79% | 0.786 | S | S | * | * | | | cis | 140.2 | 80.3 | 2.6 | 0 | 0 | 0 | 0 | 0 | 112.3 | | |
| 321 | I | 30 | Very low | 32.3 | Very low | 159 Ų | 159 | 134.5 Ų | 134.5 | 82% | 0.815 | 79% | 0.793 | S | S | * | * | | | trans | 46.1 | 119.6 | 155.1 | -29.2 | 178.2 | 0 | 0 | 0 | 119.9 | | |
| 322 | T | 36.8 | Very low | 32.6 | Very low | 122 Ų | 122 | 134.8 Ų | 134.8 | 75% | 0.748 | 79% | 0.794 | S | S | * | * | | | | 173.3 | 133.1 | 113 | 31.8 | 0 | 0 | 0 | 0 | 116.4 | | |
| 323 | Q | 31.1 | Very low | 32.5 | Very low | 195 Ų | 195 | 138.9 Ų | 138.9 | 91% | 0.911 | 80% | 0.801 | S | S | * | * | | | trans | 48.1 | 147 | 143.5 | -59.2 | -173 | 5.7 | 0 | 0 | 123.5 | | |
| 324 | G | 27.6 | Very low | 31.8 | Very low | 81 Ų | 81 | 135.7 Ų | 135.7 | 84% | 0.835 | 80% | 0.803 | S | S | * | * | | | trans | 139.2 | 55.3 | 157.5 | 0 | 0 | 0 | 0 | 0 | 117.7 | | |
| 325 | N | 29.8 | Very low | 31.6 | Very low | 152 Ų | 152 | 138.6 Ų | 138.6 | 81% | 0.813 | 81% | 0.811 | S | S | * | * | | | trans | -100.8 | 127 | 178.8 | -174.3 | 14.1 | 0 | 0 | 0 | 112.8 | | |
| 326 | V | 30.8 | Very low | 31.3 | Very low | 148 Ų | 148 | 141.5 Ų | 141.5 | 90% | 0.897 | 82% | 0.822 | S | S | * | * | | | trans | -136.6 | 128.2 | 159.2 | -179.5 | 0 | 0 | 0 | 0 | 107.1 | | |
| 327 | G | 33.1 | Very low | 31.1 | Very low | 57 Ų | 57 | 142.7 Ų | 142.7 | 59% | 0.588 | 82% | 0.824 | S | S | * | * | | | trans | -135.1 | -171.5 | -170.7 | 0 | 0 | 0 | 0 | 0 | 115.1 | | |
| 328 | S | 30.8 | Very low | 31 | Very low | 123 Ų | 123 | 145.1 Ų | 145.1 | 86% | 0.86 | 83% | 0.83 | S | S | * | * | | | trans | 72.1 | 146 | -174.6 | -123.9 | 0 | 0 | 0 | 0 | 114.4 | | |
| 329 | T | 32.9 | Very low | 30.7 | Very low | 128 Ų | 128 | 144.8 Ų | 144.8 | 79% | 0.785 | 83% | 0.827 | S | S | * | * | | | cis | -128.8 | 160.9 | 6.1 | 51.9 | 0 | 0 | 0 | 0 | 111.4 | | |
| 330 | G | 30.7 | Very low | 30.6 | Very low | 74 Ų | 74 | 140.1 Ų | 140.1 | 76% | 0.763 | 82% | 0.822 | S | S | * | * | | | trans | -101 | 153.7 | 172.4 | 0 | 0 | 0 | 0 | 0 | 113.4 | | |
| 331 | R | 34.2 | Very low | 30.4 | Very low | 253 Ų | 253 | 144.3 Ų | 144.3 | 96% | 0.955 | 83% | 0.834 | S | S | * | * | | | trans | -129.3 | 146.7 | 165 | -81.4 | -173 | 169.5 | -175.9 | -3.1 | 111 | | |
| 332 | K | 35.5 | Very low | 30.2 | Very low | 203 Ų | 203 | 140.1 Ų | 140.1 | 88% | 0.883 | 83% | 0.83 | S | S | * | * | | | trans | -100.6 | 144.2 | -175.3 | -75.9 | -179.7 | 176.4 | 175.1 | 0 | 112.6 | | |
| 333 | K | 29.1 | Very low | 29.9 | Very low | 216 Ų | 216 | 137.8 Ų | 137.8 | 94% | 0.939 | 83% | 0.831 | S | S | * | * | | | trans | 54.2 | 112 | 138.8 | -165.8 | -179.9 | -175.5 | -177.8 | 0 | 118.6 | | |
| 334 | G | 27.4 | Very low | 29.8 | Very low | 79 Ų | 79 | 138 Ų | 138 | 81% | 0.814 | 83% | 0.832 | S | S | * | * | | | trans | -152.6 | 139.6 | 156.7 | 0 | 0 | 0 | 0 | 0 | 109.8 | | |
| 335 | K | 30.1 | Very low | 30.2 | Very low | 214 Ų | 214 | 145.7 Ų | 145.7 | 93% | 0.93 | 84% | 0.835 | S | S | * | * | | | trans | -146.9 | 118.5 | -179.6 | -178 | 175.8 | -178.5 | 176.1 | 0 | 110.4 | | |
| 336 | S | 29.3 | Very low | 30.2 | Very low | 121 Ų | 121 | 149 Ų | 149 | 85% | 0.846 | 84% | 0.843 | S | S | * | * | | | trans | -151.5 | 170.8 | 173 | 48.9 | 0 | 0 | 0 | 0 | 110.1 | | |
| 337 | K | 30.2 | Very low | 30.3 | Very low | 208 Ų | 208 | 152 Ų | 152 | 90% | 0.904 | 84% | 0.843 | S | S | * | * | | | trans | -108.4 | 144.9 | -166.3 | -49.2 | 166 | -177.6 | 173.7 | 0 | 111.3 | | |
| 338 | S | 25.9 | Very low | 30.2 | Very low | 125 Ų | 125 | 158.9 Ų | 158.9 | 87% | 0.874 | 86% | 0.858 | S | S | * | * | | | trans | -166.8 | 169.7 | 135.8 | 54.1 | 0 | 0 | 0 | 0 | 110.6 | | |
| 339 | S | 27.4 | Very low | 30.2 | Very low | 99 Ų | 99 | 163 Ų | 163 | 69% | 0.692 | 86% | 0.86 | S | S | * | * | | | trans | -102 | -176.6 | -179.6 | 49.3 | 0 | 0 | 0 | 0 | 112 | | |
| 340 | T | 27.6 | Very low | 30.1 | Very low | 123 Ų | 123 | 160.6 Ų | 160.6 | 76% | 0.755 | 86% | 0.86 | S | S | * | * | | | trans | 92.8 | 119.4 | 164.4 | 70.6 | 0 | 0 | 0 | 0 | 119.8 | | |
| 341 | V | 28.2 | Very low | 30.2 | Very low | 150 Ų | 150 | 164.6 Ų | 164.6 | 91% | 0.909 | 86% | 0.864 | S | S | * | * | | | trans | 63.4 | 138.2 | 132.2 | -177.6 | 0 | 0 | 0 | 0 | 120.7 | | |
| 342 | G | 26.5 | Very low | 30.8 | Very low | 71 Ų | 71 | 157.7 Ų | 157.7 | 73% | 0.732 | 85% | 0.852 | S | S | * | * | | | trans | 102.7 | 141.9 | 173.3 | 0 | 0 | 0 | 0 | 0 | 113.2 | | |
| 343 | G | 28.6 | Very low | 30.5 | Very low | 74 Ų | 74 | 156.3 Ų | 156.3 | 76% | 0.763 | 85% | 0.846 | S | S | * | * | | | cis | 90.5 | 126.8 | 12 | 0 | 0 | 0 | 0 | 0 | 111.5 | | |
| 344 | E | 30.5 | Very low | 30.3 | Very low | 198 Ų | 198 | 153.7 Ų | 153.7 | 93% | 0.925 | 84% | 0.838 | S | S | * | * | | | cis | -151.8 | 177.8 | 4.6 | -76.4 | -163.9 | 88 | 0 | 0 | 112.4 | | |
| 345 | R | 35.1 | Very low | 30.3 | Very low | 243 Ų | 243 | 155.3 Ų | 155.3 | 92% | 0.917 | 84% | 0.836 | S | S | * | * | | | trans | -76.3 | 129.2 | 171.3 | -66.2 | 169.4 | 171.7 | 157.2 | -4.8 | 111.3 | K347 | R345-K347 PolarHBondContact O-N 3.02Š|
| 346 | K | 30.9 | Very low | 30.2 | Very low | 221 Ų | 221 | 153.5 Ų | 153.5 | 96% | 0.961 | 83% | 0.831 | S | S | * | * | | | trans | -79.3 | 105.1 | 161.8 | -94.5 | -179.3 | 177 | 170.6 | 0 | 111.2 | | |
| 347 | K | 32.2 | Very low | 30.3 | Very low | 211 Ų | 211 | 152.7 Ų | 152.7 | 92% | 0.917 | 82% | 0.82 | S | S | * | * | | | trans | -133.1 | 142.5 | 148.4 | -155 | 171.7 | -175.5 | -179.1 | 0 | 108.8 | R345 | R345-K347 PolarHBondContact O-N 3.02Š|
| 348 | K | 31 | Very low | 30.2 | Very low | 203 Ų | 203 | 151.3 Ų | 151.3 | 88% | 0.883 | 82% | 0.817 | S | S | * | * | | | trans | -103.7 | 150.4 | -160.4 | -158.7 | 178.7 | -173.5 | -178.6 | 0 | 111.1 | | |
| 349 | K | 31.9 | Very low | 30.2 | Very low | 209 Ų | 209 | 148.6 Ų | 148.6 | 91% | 0.909 | 81% | 0.809 | S | S | * | * | | | trans | 84.7 | 111.1 | 154.4 | -163.3 | -173.2 | -174.8 | -172.7 | 0 | 117.5 | | |
| 350 | G | 30.8 | Very low | 30.3 | Very low | 77 Ų | 77 | 150.4 Ų | 150.4 | 79% | 0.794 | 82% | 0.815 | S | S | * | * | | | trans | 147.6 | 78.5 | 157.5 | 0 | 0 | 0 | 0 | 0 | 117.1 | | |
| 351 | D | 31 | Very low | 30.4 | Very low | 158 Ų | 158 | 150.5 Ų | 150.5 | 85% | 0.845 | 82% | 0.816 | S | S | * | * | | | trans | -113.5 | 166.7 | 163.5 | -96.8 | -65.7 | 0 | 0 | 0 | 108.6 | | |
| 352 | P | 46.7 | Very low | 30.4 | Very low | 109 Ų | 109 | 149 Ų | 149 | 71% | 0.708 | 81% | 0.812 | S | S | * | * | | | cis | -139.4 | 164.5 | 18.6 | 36.8 | -16.9 | 0 | 0 | 0 | 118.2 | | |
| 353 | K | 29.3 | Very low | 30.5 | Very low | 173 Ų | 173 | 149.3 Ų | 149.3 | 75% | 0.752 | 82% | 0.815 | S | S | * | * | | | | 143.3 | 106.8 | 128.7 | -80.1 | -156.4 | 169.9 | -150.4 | 0 | 116.8 | | |
| 354 | E | 25.2 | Very low | 30.5 | Very low | 162 Ų | 162 | 149.3 Ų | 149.3 | 76% | 0.757 | 82% | 0.815 | S | S | * | * | | | | 68.9 | 122.4 | 114.9 | -139.4 | 171.1 | 175.8 | 0 | 0 | 122.6 | | |
| 355 | S | 29 | Very low | 30.5 | Very low | 113 Ų | 113 | 150.6 Ų | 150.6 | 79% | 0.79 | 81% | 0.813 | S | S | * | * | | | trans | 115.2 | 112.9 | 140.4 | 75.9 | 0 | 0 | 0 | 0 | 122 | | |
| 356 | H | 27.8 | Very low | 30.1 | Very low | 175 Ų | 175 | 143.6 Ų | 143.6 | 81% | 0.81 | 80% | 0.801 | S | S | * | * | | | trans | 66.4 | 114.2 | 134.2 | -101 | 37.5 | 0 | 0 | 0 | 125.9 | | |
| 357 | V | 29.7 | Very low | 30 | Very low | 104 Ų | 104 | 139.6 Ų | 139.6 | 63% | 0.63 | 79% | 0.789 | S | S | * | * | | | | 78.7 | 132.2 | 118 | 167 | 0 | 0 | 0 | 0 | 122.7 | | |
| 358 | H | 29.6 | Very low | 29.7 | Very low | 179 Ų | 179 | 139.1 Ų | 139.1 | 83% | 0.829 | 78% | 0.783 | S | S | * | * | | | trans | 7.9 | 134.7 | 155.4 | -62.3 | -119.6 | 0 | 0 | 0 | 118.8 | | |
| 359 | G | 25.6 | Very low | 29.4 | Very low | 69 Ų | 69 | 136.2 Ų | 136.2 | 71% | 0.711 | 77% | 0.772 | S | S | * | * | | | cis | 122 | 158.7 | 34.3 | 0 | 0 | 0 | 0 | 0 | 111.5 | | |
| 360 | V | 29 | Very low | 29.1 | Very low | 136 Ų | 136 | 135.5 Ų | 135.5 | 82% | 0.824 | 77% | 0.765 | S | S | * | * | | | trans | 87.6 | 94 | 158.6 | -173.8 | 0 | 0 | 0 | 0 | 120.8 | | |
| 361 | V | 29 | Very low | 29.1 | Very low | 126 Ų | 126 | 136.7 Ų | 136.7 | 76% | 0.764 | 76% | 0.761 | S | S | * | * | | | | 79.4 | 134.1 | 124.9 | 173.4 | 0 | 0 | 0 | 0 | 123.8 | | |
| 362 | S | 30.1 | Very low | 29 | Very low | 118 Ų | 118 | 134.4 Ų | 134.4 | 83% | 0.825 | 75% | 0.753 | S | S | * | * | | | trans | 71.5 | 133.6 | 152.9 | -77.4 | 0 | 0 | 0 | 0 | 124.2 | | |
| 363 | G | 27.1 | Very low | 28 | Very low | 78 Ų | 78 | 138.2 Ų | 138.2 | 80% | 0.804 | 76% | 0.761 | S | S | * | * | | | | 111.9 | 97.9 | 129.2 | 0 | 0 | 0 | 0 | 0 | 117.9 | | |
| 364 | G | 28.6 | Very low | 28.1 | Very low | 73 Ų | 73 | 135.1 Ų | 135.1 | 75% | 0.753 | 76% | 0.761 | S | S | * | * | | | trans | -155.3 | 151.4 | 170.9 | 0 | 0 | 0 | 0 | 0 | 111.7 | | |
| 365 | Y | 30.7 | Very low | 29 | Very low | 226 Ų | 226 | 132.7 Ų | 132.7 | 89% | 0.886 | 76% | 0.759 | S | S | * | * | | | trans | -141.1 | 178.7 | -157.3 | 34.7 | -101.6 | 0 | 0 | 0 | 114.2 | | |
| 366 | S | 27.7 | Very low | 28.9 | Very low | 96 Ų | 96 | 133.5 Ų | 133.5 | 67% | 0.671 | 76% | 0.76 | S | S | * | * | | | trans | -65.8 | 138.2 | -167.8 | -72.7 | 0 | 0 | 0 | 0 | 115.4 | | |
| 367 | I | 28.2 | Very low | 29 | Very low | 136 Ų | 136 | 131.2 Ų | 131.2 | 70% | 0.697 | 76% | 0.758 | S | S | * | * | | | | 80.9 | 149.8 | 89.6 | -54.5 | 163.9 | 0 | 0 | 0 | 114.3 | | |
| 368 | Y | 26.9 | Very low | 29.1 | Very low | 202 Ų | 202 | 131.4 Ų | 131.4 | 79% | 0.792 | 76% | 0.764 | S | S | * | * | | | trans | 89.3 | 147.8 | 173.7 | -64.9 | -86.1 | 0 | 0 | 0 | 116.8 | | |
| 369 | E | 24.3 | Very low | 29.2 | Very low | 142 Ų | 142 | 127.6 Ų | 127.6 | 66% | 0.664 | 76% | 0.757 | S | S | * | * | | | cis | -169.8 | -172.1 | -39.6 | -143.9 | -162.5 | 133 | 0 | 0 | 108.9 | | |
| 370 | Y | 25.8 | Very low | 29.6 | Very low | 193 Ų | 193 | 129.6 Ų | 129.6 | 76% | 0.757 | 76% | 0.76 | S | S | * | * | | | trans | 70.4 | 163.6 | 167.3 | -97.1 | -110.5 | 0 | 0 | 0 | 118.4 | V372 | Y370-V372 HydrophobicContact CD1-CG2 4.39Å; Y370-V372 HydrophobicContact CE1-CG2 4.49Å |
| 371 | S | 30.5 | Very low | 29.8 | Very low | 102 Ų | 102 | 129.8 Ų | 129.8 | 71% | 0.713 | 76% | 0.762 | S | S | * | * | | | | -175.5 | -179.7 | -71.9 | -176.6 | 0 | 0 | 0 | 0 | 109.3 | | |
| 372 | V | 28.3 | Very low | 30 | Very low | 110 Ų | 110 | 132.2 Ų | 132.2 | 67% | 0.667 | 77% | 0.765 | S | S | * | * | | | trans | 76.6 | 151.7 | 158.5 | -137.2 | 0 | 0 | 0 | 0 | 119.8 | Y370 | Y370-V372 HydrophobicContact CD1-CG2 4.39Å; Y370-V372 HydrophobicContact CE1-CG2 4.49Å |
| 373 | E | 25.6 | Very low | 30.9 | Very low | 189 Ų | 189 | 132.6 Ų | 132.6 | 88% | 0.883 | 77% | 0.765 | S | S | * | * | | | trans | 89.2 | 124.6 | 157.5 | -55.3 | -160 | 151.9 | 0 | 0 | 122 | | |
| 374 | S | 31.6 | Very low | 31 | Very low | 109 Ų | 109 | 132 Ų | 132 | 76% | 0.762 | 76% | 0.759 | S | S | * | * | | | trans | -120.4 | 161.1 | 157.7 | 60.2 | 0 | 0 | 0 | 0 | 107.7 | | |
| 375 | P | 43.5 | Very low | 32.1 | Very low | 110 Ų | 110 | 135.2 Ų | 135.2 | 71% | 0.714 | 77% | 0.767 | S | S | * | * | | | trans | -158.5 | 178.1 | 131.5 | 39.9 | -22.1 | 0 | 0 | 0 | 117.8 | | |
| 376 | T | 28.3 | Very low | 32.1 | Very low | 131 Ų | 131 | 129.2 Ų | 129.2 | 80% | 0.804 | 76% | 0.758 | S | S | * | * | | | trans | 81.8 | 169.4 | 146.4 | 59.4 | 0 | 0 | 0 | 0 | 123.3 | | |
| 377 | V | 30.3 | Very low | 32.2 | Very low | 126 Ų | 126 | 131.8 Ų | 131.8 | 76% | 0.764 | 76% | 0.761 | S | S | * | * | | | | -144.8 | 176.4 | -98.8 | -152.8 | 0 | 0 | 0 | 0 | 110.1 | | |
| 378 | S | 30.3 | Very low | 32.6 | Very low | 108 Ų | 108 | 132.7 Ų | 132.7 | 76% | 0.755 | 76% | 0.762 | S | S | * | * | | | trans | 83.6 | 153.3 | 150.7 | -64.9 | 0 | 0 | 0 | 0 | 119.6 | | |
| 379 | S | 33.2 | Very low | 32.9 | Very low | 99 Ų | 99 | 132.1 Ų | 132.1 | 69% | 0.692 | 77% | 0.767 | S | S | * | * | | | cis | -173.3 | 145.7 | -14.8 | 51.4 | 0 | 0 | 0 | 0 | 115.2 | | |
| 380 | S | 32.3 | Very low | 33 | Very low | 111 Ų | 111 | 128.4 Ų | 128.4 | 78% | 0.776 | 77% | 0.767 | S | S | * | * | | | trans | 67.3 | 148.4 | 138.2 | -57.5 | 0 | 0 | 0 | 0 | 126.9 | | |
| 381 | T | 34.3 | Very low | 33.3 | Very low | 141 Ų | 141 | 127.2 Ų | 127.2 | 87% | 0.865 | 77% | 0.768 | S | S | * | * | | | trans | 99.8 | 134.9 | 142.8 | -3.4 | 0 | 0 | 0 | 0 | 122.3 | | |
| 382 | E | 32.1 | Very low | 33.5 | Very low | 176 Ų | 176 | 131.2 Ų | 131.2 | 82% | 0.822 | 78% | 0.775 | S | S | * | * | | | trans | -108 | 171.6 | 167.3 | -61.6 | -162.9 | 147.5 | 0 | 0 | 112.1 | | |
| 383 | P | 50 | Low | 33.7 | Very low | 127 Ų | 127 | 129.4 Ų | 129.4 | 83% | 0.825 | 78% | 0.779 | S | S | * | * | | | | -146.4 | 172.1 | 96.1 | 38.9 | -22.6 | 0 | 0 | 0 | 116.4 | | |
| 384 | G | 28 | Very low | 34 | Very low | 66 Ų | 66 | 129.8 Ų | 129.8 | 68% | 0.68 | 78% | 0.78 | S | S | * | * | | | trans | -80.5 | -163.4 | 176.9 | 0 | 0 | 0 | 0 | 0 | 115.9 | | |
| 385 | P | 52.9 | Low | 34.3 | Very low | 140 Ų | 140 | 127.6 Ų | 127.6 | 91% | 0.909 | 78% | 0.775 | S | S | * | * | | | cis | -137.8 | -156.7 | 30 | 43.6 | -23.8 | 0 | 0 | 0 | 116.4 | | |
| 386 | S | 29.5 | Very low | 34.7 | Very low | 100 Ų | 100 | 128 Ų | 128 | 70% | 0.699 | 78% | 0.777 | S | S | * | * | | | trans | -84.2 | 147.3 | -165.9 | 176.8 | 0 | 0 | 0 | 0 | 117.4 | | |
| 387 | M | 31.3 | Very low | 35.3 | Very low | 149 Ų | 149 | 130.1 Ų | 130.1 | 73% | 0.734 | 78% | 0.775 | S | S | * | * | | | | -178.5 | 147.9 | 125.6 | -96.2 | -89.3 | 85.3 | 0 | 0 | 115.7 | | |
| 388 | Q | 35 | Very low | 35.6 | Very low | 155 Ų | 155 | 132 Ų | 132 | 72% | 0.724 | 78% | 0.778 | S | S | * | * | | | trans | 31.8 | 107.2 | 156.4 | -81.3 | 171.3 | -9.4 | 0 | 0 | 123.7 | | |
| 389 | Q | 33.6 | Very low | 35.7 | Very low | 191 Ų | 191 | 131 Ų | 131 | 89% | 0.893 | 78% | 0.776 | S | S | * | * | | | | 34.2 | 108.4 | 111.3 | -170.7 | 179.9 | 25.4 | 0 | 0 | 119.9 | | |
| 390 | G | 26.5 | Very low | 35.6 | Very low | 64 Ų | 64 | 134.7 Ų | 134.7 | 66% | 0.66 | 78% | 0.78 | S | S | * | * | | | trans | 160.3 | 120.3 | 153.3 | 0 | 0 | 0 | 0 | 0 | 119.1 | | |
| 391 | H | 32.8 | Very low | 36.1 | Very low | 168 Ų | 168 | 137.8 Ų | 137.8 | 78% | 0.778 | 78% | 0.779 | S | S | * | * | | | trans | 47 | 118 | 148.6 | -67.5 | -96.2 | 0 | 0 | 0 | 123.4 | | |
| 392 | Q | 34.2 | Very low | 36.2 | Very low | 186 Ų | 186 | 140.9 Ų | 140.9 | 87% | 0.869 | 78% | 0.781 | S | S | * | * | | | trans | 61.8 | 132.5 | 130.7 | -60 | -178.1 | 6.5 | 0 | 0 | 122.7 | | |
| 393 | G | 32.2 | Very low | 36.2 | Very low | 72 Ų | 72 | 136.9 Ų | 136.9 | 74% | 0.742 | 78% | 0.778 | S | S | * | * | | | trans | 138.4 | 152 | 151 | 0 | 0 | 0 | 0 | 0 | 114.6 | | |
| 394 | Q | 33.2 | Very low | 35.2 | Very low | 197 Ų | 197 | 137.1 Ų | 137.1 | 92% | 0.921 | 77% | 0.772 | S | S | * | * | | | cis | -160.3 | 165.8 | -17.6 | -130.6 | 179.4 | 30.4 | 0 | 0 | 110.2 | | |
| 395 | G | 37.8 | Very low | 35.4 | Very low | 62 Ų | 62 | 145.8 Ų | 145.8 | 64% | 0.639 | 79% | 0.785 | S | S | * | * | | | trans | -88.9 | -124.7 | 167.6 | 0 | 0 | 0 | 0 | 0 | 111.1 | | |
| 396 | P | 51.9 | Low | 34.7 | Very low | 118 Ų | 118 | 148 Ų | 148 | 77% | 0.766 | 78% | 0.78 | S | S | * | * | | | cis | -88.3 | -138.9 | -11.9 | 7.4 | 14.7 | 0 | 0 | 0 | 110 | | |
| 397 | K | 39.4 | Very low | 34.5 | Very low | 176 Ų | 176 | 148.5 Ų | 148.5 | 77% | 0.765 | 78% | 0.783 | S | S | * | * | | | cis | -151.4 | 173.8 | 9 | -51.2 | 168.7 | -175.8 | 173.6 | 0 | 107.1 | | |
| 398 | M | 36.4 | Very low | 34.6 | Very low | 167 Ų | 167 | 149 Ų | 149 | 82% | 0.823 | 79% | 0.788 | S | S | * | * | | | cis | -136.7 | 174.4 | 5.9 | -77.3 | -70.2 | -75.6 | 0 | 0 | 109.1 | | |
| 399 | A | 33.2 | Very low | 34.3 | Very low | 86 Ų | 86 | 147.3 Ų | 147.3 | 71% | 0.711 | 79% | 0.789 | S | S | * | * | | | trans | -158.4 | 161.8 | 176.6 | 0 | 0 | 0 | 0 | 0 | 115.4 | | |
| 400 | F | 30.9 | Very low | 34.2 | Very low | 177 Ų | 177 | 147.6 Ų | 147.6 | 78% | 0.776 | 79% | 0.787 | S | S | * | * | | | trans | -139.4 | 148.8 | 159.8 | -89.3 | -108 | 0 | 0 | 0 | 108.6 | | |
| 401 | K | 43.7 | Very low | 34.3 | Very low | 175 Ų | 175 | 149.4 Ų | 149.4 | 76% | 0.761 | 80% | 0.796 | S | S | * | * | | | cis | 92.6 | 107.2 | 19.8 | -175.1 | -172.4 | 176.9 | -174.2 | 0 | 112.4 | | |
| 402 | K | 36.4 | Very low | 34 | Very low | 206 Ų | 206 | 144.7 Ų | 144.7 | 90% | 0.896 | 79% | 0.793 | S | S | * | * | | | cis | -127.1 | -142.7 | 4.4 | -137.5 | 179.1 | -176.2 | 177.9 | 0 | 110.4 | | |
| 403 | A | 31.7 | Very low | 33.7 | Very low | 93 Ų | 93 | 145 Ų | 145 | 77% | 0.769 | 80% | 0.799 | S | S | * | * | | | cis | -144.6 | -168.4 | 10 | 0 | 0 | 0 | 0 | 0 | 111.6 | | |
| 404 | N | 29.4 | Very low | 33.4 | Very low | 132 Ų | 132 | 145.4 Ų | 145.4 | 71% | 0.706 | 80% | 0.803 | S | S | * | * | | | trans | -168.8 | 142.3 | -165.7 | 172.4 | 0.8 | 0 | 0 | 0 | 114.4 | | |
| 405 | R | 32.2 | Very low | 33.3 | Very low | 248 Ų | 248 | 145.3 Ų | 145.3 | 94% | 0.936 | 80% | 0.803 | S | S | * | * | | | trans | -153.5 | 159.7 | 145.3 | -130.8 | 172 | -178.9 | 162.3 | 0.3 | 113.8 | | |
| 406 | K | 36.9 | Very low | 32.8 | Very low | 185 Ų | 185 | 149.5 Ų | 149.5 | 80% | 0.804 | 82% | 0.816 | S | S | * | * | | | trans | -141 | 149.9 | -176.1 | -55.6 | 176.9 | 179.5 | -179.1 | 0 | 112.4 | | |
| 407 | S | 26.6 | Very low | 31.6 | Very low | 111 Ų | 111 | 152.7 Ų | 152.7 | 78% | 0.776 | 82% | 0.817 | S | S | * | * | | | trans | -176.4 | 135.4 | 155 | 49.6 | 0 | 0 | 0 | 0 | 107.7 | | |
| 408 | L | 32.6 | Very low | 31 | Very low | 161 Ų | 161 | 147.8 Ų | 147.8 | 84% | 0.843 | 81% | 0.81 | S | S | * | * | | | cis | 62.4 | 119.9 | 48.8 | -141 | 76.8 | 0 | 0 | 0 | 110.5 | | |
| 409 | T | 29.6 | Very low | 30.4 | Very low | 119 Ų | 119 | 147.9 Ų | 147.9 | 73% | 0.73 | 81% | 0.808 | S | S | * | * | | | | -159.9 | 144.1 | 57.4 | 39.2 | 0 | 0 | 0 | 0 | 111.2 | | |
| 410 | K | 31.5 | Very low | 30 | Very low | 196 Ų | 196 | 152 Ų | 152 | 85% | 0.852 | 82% | 0.815 | S | S | * | * | | | | 71.5 | 118.7 | 84.8 | -164.1 | -169.3 | 175.1 | -175.7 | 0 | 117.1 | | |
| 411 | A | 27.3 | Very low | 29.9 | Very low | 103 Ų | 103 | 149.7 Ų | 149.7 | 85% | 0.851 | 81% | 0.81 | S | S | * | * | | | trans | 64.6 | 156.7 | 164.8 | 0 | 0 | 0 | 0 | 0 | 118 | | |
| 412 | G | 26.1 | Very low | 29.2 | Very low | 69 Ų | 69 | 148.1 Ų | 148.1 | 71% | 0.711 | 81% | 0.806 | S | S | * | * | | | cis | 159.4 | 155.4 | -11.5 | 0 | 0 | 0 | 0 | 0 | 114 | | |
| 413 | L | 27.7 | Very low | 28.8 | Very low | 192 Ų | 192 | 146.5 Ų | 146.5 | 100% | 1.005 | 80% | 0.801 | S | S | * | * | | | trans | 63 | 155.3 | 173.9 | -68.7 | 164.8 | 0 | 0 | 0 | 117.9 | | |
| 414 | G | 27 | Very low | 28.7 | Very low | 80 Ų | 80 | 145.7 Ų | 145.7 | 83% | 0.825 | 80% | 0.802 | S | S | * | * | | | trans | 136.8 | 86.1 | 167.4 | 0 | 0 | 0 | 0 | 0 | 116.3 | | |
| 415 | Q | 30.1 | Very low | 28.5 | Very low | 195 Ų | 195 | 146.7 Ų | 146.7 | 91% | 0.911 | 81% | 0.808 | S | S | * | * | | | trans | -90.5 | 137.7 | 155.1 | -66.6 | 173.1 | -35.1 | 0 | 0 | 108.9 | | |
| 416 | V | 29 | Very low | 28.4 | Very low | 150 Ų | 150 | 142.6 Ų | 142.6 | 91% | 0.909 | 80% | 0.803 | S | S | * | * | | | trans | -147.1 | 154.3 | 145.9 | 176.6 | 0 | 0 | 0 | 0 | 108.1 | | |
| 417 | K | 26.5 | Very low | 28 | Very low | 185 Ų | 185 | 137.7 Ų | 137.7 | 80% | 0.804 | 81% | 0.806 | S | S | * | * | | | trans | -122 | 161.1 | -178.5 | 175.3 | -169.1 | 165.5 | -166.6 | 0 | 109.5 | | |
| 418 | A | 26.3 | Very low | 28.2 | Very low | 74 Ų | 74 | 139.8 Ų | 139.8 | 61% | 0.612 | 81% | 0.807 | S | S | * | * | | | trans | 96.7 | 116.2 | 160.3 | 0 | 0 | 0 | 0 | 0 | 117.6 | | |
| 419 | E | 24.3 | Very low | 27.9 | Very low | 169 Ų | 169 | 139.8 Ų | 139.8 | 79% | 0.79 | 81% | 0.805 | S | S | * | * | | | | 32.7 | 128.5 | 119.4 | -60.7 | 156.9 | 106.8 | 0 | 0 | 119.7 | | |
| 420 | M | 25.1 | Very low | 27.7 | Very low | 171 Ų | 171 | 143.5 Ų | 143.5 | 84% | 0.842 | 81% | 0.814 | S | S | * | * | | | | -176.8 | 168.2 | 108.3 | -98 | 179 | 73.4 | 0 | 0 | 113.3 | | |
| 421 | L | 28 | Very low | 27.5 | Very low | 130 Ų | 130 | 138.8 Ų | 138.8 | 68% | 0.681 | 81% | 0.806 | S | S | * | * | | | trans | 73.2 | 101.3 | 164.5 | -100 | 68.2 | 0 | 0 | 0 | 121.6 | | |
| 422 | E | 28 | Very low | 27.5 | Very low | 142 Ų | 142 | 141.5 Ų | 141.5 | 66% | 0.664 | 81% | 0.806 | S | S | * | * | | | | 66.4 | 141.2 | 111.5 | -75.2 | -151.3 | 97.6 | 0 | 0 | 125.8 | | |
| 423 | Q | 30.1 | Very low | 27.5 | Very low | 171 Ų | 171 | 147.5 Ų | 147.5 | 80% | 0.799 | 82% | 0.815 | S | S | * | * | | | trans | 62.9 | 143.1 | 148.5 | -66.8 | 173.6 | 30.6 | 0 | 0 | 119.7 | | |
| 424 | G | 28.4 | Very low | 27.6 | Very low | 77 Ų | 77 | 145 Ų | 145 | 79% | 0.794 | 81% | 0.808 | S | S | * | * | | | trans | 156.8 | 39.2 | 172.2 | 0 | 0 | 0 | 0 | 0 | 120.8 | | |
| 425 | D | 25.5 | Very low | 27.8 | Very low | 153 Ų | 153 | 151.3 Ų | 151.3 | 82% | 0.818 | 81% | 0.813 | S | S | * | * | | | trans | 46.9 | 169.7 | 145.9 | -150.7 | 24.7 | 0 | 0 | 0 | 123.7 | | |
| 426 | L | 30.8 | Very low | 27.8 | Very low | 161 Ų | 161 | 148.7 Ų | 148.7 | 84% | 0.843 | 81% | 0.81 | S | S | * | * | | | trans | -54.9 | 151.4 | -171.7 | -65.3 | 156 | 0 | 0 | 0 | 117.9 | | |
| 427 | G | 28.2 | Very low | 27.8 | Very low | 83 Ų | 83 | 150.6 Ų | 150.6 | 86% | 0.856 | 81% | 0.809 | S | S | * | * | | | trans | -171.3 | 100 | 165.4 | 0 | 0 | 0 | 0 | 0 | 113.6 | | |
| 428 | L | 29.6 | Very low | 28.1 | Very low | 154 Ų | 154 | 147.2 Ų | 147.2 | 81% | 0.806 | 81% | 0.809 | S | S | * | * | | | trans | -105.2 | 152 | -172.4 | -112.4 | 170.3 | 0 | 0 | 0 | 113.6 | | |
| 429 | M | 25.9 | Very low | 28.7 | Very low | 162 Ų | 162 | 150.6 Ų | 150.6 | 80% | 0.798 | 82% | 0.822 | S | S | * | * | | | trans | 67.3 | 127.8 | 163.2 | -56.7 | -86.2 | 76 | 0 | 0 | 119 | | |
| 430 | Q | 27.4 | Very low | 29.3 | Very low | 197 Ų | 197 | 147.7 Ų | 147.7 | 92% | 0.921 | 82% | 0.82 | S | S | * | * | | | trans | -140.3 | 150.3 | 142.3 | -161.9 | 155.3 | 92.4 | 0 | 0 | 109.1 | | |
| 431 | S | 25.3 | Very low | 30.5 | Very low | 97 Ų | 97 | 142.1 Ų | 142.1 | 68% | 0.678 | 80% | 0.798 | S | S | * | * | | | trans | -118.5 | 150.1 | -151 | 48 | 0 | 0 | 0 | 0 | 115.5 | | |
| 432 | N | 28.2 | Very low | 31.3 | Very low | 160 Ų | 160 | 142.7 Ų | 142.7 | 86% | 0.856 | 80% | 0.802 | S | S | * | * | | | trans | 49.6 | 131.4 | 147.1 | -61.7 | 5.6 | 0 | 0 | 0 | 120.9 | | |
| 433 | E | 27.1 | Very low | 32.1 | Very low | 194 Ų | 194 | 140.1 Ų | 140.1 | 91% | 0.907 | 79% | 0.786 | S | S | * | * | | | trans | -75.5 | 153.9 | 179.9 | -53.5 | 169.8 | 110.8 | 0 | 0 | 112.6 | | |
| 434 | T | 28.7 | Very low | 32.7 | Very low | 141 Ų | 141 | 135.5 Ų | 135.5 | 87% | 0.865 | 77% | 0.767 | S | S | * | * | | | trans | -124.6 | 138.6 | 160.9 | 38.5 | 0 | 0 | 0 | 0 | 110.9 | | |
| 435 | K | 31.4 | Very low | 33.7 | Very low | 212 Ų | 212 | 135.3 Ų | 135.3 | 92% | 0.922 | 75% | 0.748 | S | S | * | * | P | Polyproline II helix | trans | -92.2 | 119.4 | -163.5 | -177.7 | -178.2 | 179.1 | -176.2 | 0 | 110.6 | | |
| 436 | V | 29.9 | Very low | 35 | Very low | 139 Ų | 139 | 130.6 Ų | 130.6 | 84% | 0.842 | 73% | 0.73 | S | S | * | * | P | Polyproline II helix | trans | -96.4 | 131.3 | 177.2 | -179.7 | 0 | 0 | 0 | 0 | 110.7 | | |
| 437 | E | 28.1 | Very low | 36.8 | Very low | 191 Ų | 191 | 125.8 Ų | 125.8 | 89% | 0.893 | 70% | 0.704 | S | S | * | * | P | Polyproline II helix | trans | -81 | 149.2 | -176.4 | -161.6 | 157.8 | -136 | 0 | 0 | 111.9 | | |
| 438 | S | 33.4 | Very low | 38 | Very low | 114 Ų | 114 | 126.9 Ų | 126.9 | 80% | 0.797 | 69% | 0.687 | S | S | * | * | | | trans | -110.8 | 123.9 | -166.1 | 60.6 | 0 | 0 | 0 | 0 | 113.4 | | |
| 439 | T | 38.6 | Very low | 38.6 | Very low | 145 Ų | 145 | 127 Ų | 127 | 89% | 0.89 | 68% | 0.681 | S | S | * | * | | | trans | -76.9 | 127.8 | 178.1 | 43.9 | 0 | 0 | 0 | 0 | 111.3 | | |
| 440 | S | 38.2 | Very low | 40.1 | Very low | 108 Ų | 108 | 122.9 Ų | 122.9 | 76% | 0.755 | 67% | 0.665 | S | S | * | * | | | trans | -68.2 | 142.6 | -177.8 | 52.5 | 0 | 0 | 0 | 0 | 111.7 | | |
| 441 | S | 48.9 | Very low | 41 | Very low | 53 Ų | 53 | 121.5 Ų | 121.5 | 37% | 0.371 | 66% | 0.656 | S | S | . | * | | | trans | -111.9 | 153.3 | -179.5 | 75.9 | 0 | 0 | 0 | 0 | 111.1 | Y443 D444 | S441-Y443 PolarHBondContact O-N 3.16Å; S441-D444 WeakPolarHBondContact O-CB 3.24Å; S441-D444 PolarHBondContact O-N 2.96Å |
| 442 | N | 44.6 | Very low | 41.8 | Very low | 143 Ų | 143 | 123.1 Ų | 123.1 | 77% | 0.765 | 65% | 0.651 | S | S | * | * | H | α-helix | trans | -53.2 | -11.1 | 177.5 | -99.5 | -125.7 | 0 | 0 | 0 | 115.5 | | |
| 443 | Y | 45.3 | Very low | 42.8 | Very low | 87 Ų | 87 | 124.4 Ų | 124.4 | 34% | 0.341 | 64% | 0.644 | S | S | . | * | H | α-helix | trans | -75 | -35.2 | 170.9 | -176 | -99.4 | 0 | 0 | 0 | 112.1 | S441 A446 M447 | S441-Y443 PolarHBondContact O-N 3.16Å; Y443-A446 PolarHBondContact O-N 3.41Å; Y443-M447 HydrophobicContact CD1-CG 4.2Å; Y443-M447 HydrophobicContact CE1-CG 3.81Å; Y443-M447 HydrophobicContact CE1-SD 4.44Å; Y443-M447 WeakPolarHBondContact O-CG 3.37Å; Y443-M447 PolarHBondContact O-N 3.48Å |
| 444 | D | 43.6 | Very low | 44 | Very low | 75 Ų | 75 | 119.4 Ų | 119.4 | 40% | 0.401 | 62% | 0.617 | S | S | . | * | H | α-helix | trans | -69.8 | -45.2 | 179.8 | -159.7 | 67.7 | 0 | 0 | 0 | 110.9 | S441 A446 M447 Q448 | S441-D444 WeakPolarHBondContact O-CB 3.24Å; S441-D444 PolarHBondContact O-N 2.96Å; D444-A446 VanDerWaalsContact C-N 3.25Å; D444-A446 PolarHBondContact O-N 3.45Å; D444-M447 CarbonylContact O-C 3.51Å; D444-M447 WeakPolarHBondContact O-CA 3.49Å; D444-M447 WeakPolarHBondContact O-CB 3.26Å; D444-M447 PolarHBondContact O-N 3.27Å; D444-Q448 WeakPolarHBondContact O-CG 3.34Å; D444-Q448 PolarHBondContact O-N 2.83Å; D444-Q448 PolarHBondContact OD2-NE2 3.37Å |
| 445 | D | 49.5 | Very low | 44.9 | Very low | 73 Ų | 73 | 120.9 Ų | 120.9 | 39% | 0.39 | 61% | 0.607 | S | S | . | * | H | α-helix | trans | -50.7 | -46.2 | 169.5 | -64.6 | -42.3 | 0 | 0 | 0 | 111.7 | M447 Q448 F449 | D445-M447 VanDerWaalsContact C-N 3.3Å; D445-M447 PolarHBondContact O-N 3.19Å; D445-Q448 PolarHBondContact O-N 3.18Å; D445-F449 VanDerWaalsContact O-CD2 3.29Å; D445-F449 WeakPolarHBondContact O-CD2 3.41Å; D445-F449 PolarHBondContact O-N 3.19Å |
| 446 | A | 51.3 | Low | 45.7 | Very low | 53 Ų | 53 | 116.2 Ų | 116.2 | 44% | 0.438 | 59% | 0.592 | S | S | . | * | H | α-helix | trans | -64.1 | -34.7 | 179.5 | 0 | 0 | 0 | 0 | 0 | 112.5 | Y443 D444 V450 | Y443-A446 PolarHBondContact O-N 3.41Å; D444-A446 VanDerWaalsContact C-N 3.25Å; D444-A446 PolarHBondContact O-N 3.45Å; A446-V450 PolarHBondContact O-N 3.05Å |
| 447 | M | 69.4 | Low | 46.3 | Very low | 60 Ų | 60 | 115.9 Ų | 115.9 | 30% | 0.296 | 58% | 0.581 | S | S | . | * | H | α-helix | trans | -73 | -38.8 | 172.8 | -70.6 | -61.1 | -58.8 | 0 | 0 | 111.9 | I237 Y443 D444 D445 F449 V450 K451 | I237-M447 HydrophobicContact CD1-CE 4.26Å; I237-M447 HydrophobicContact CD1-SD 4.32Å; I237-M447 HydrophobicContact CG2-CE 3.98Å; Y443-M447 HydrophobicContact CD1-CG 4.2Å; Y443-M447 HydrophobicContact CE1-CG 3.81Å; Y443-M447 HydrophobicContact CE1-SD 4.44Å; Y443-M447 WeakPolarHBondContact O-CG 3.37Å; Y443-M447 PolarHBondContact O-N 3.48Å; D444-M447 CarbonylContact O-C 3.51Å; D444-M447 WeakPolarHBondContact O-CA 3.49Å; D444-M447 WeakPolarHBondContact O-CB 3.26Å; D444-M447 PolarHBondContact O-N 3.27Å; D445-M447 VanDerWaalsContact C-N 3.3Å; D445-M447 PolarHBondContact O-N 3.19Å; M447-F449 VanDerWaalsContact C-N 3.34Å; M447-F449 PolarHBondContact O-N 2.76Å; M447-V450 PolarHBondContact O-N 3.07Å; M447-V450 VanDerWaalsContact O-N 3.17Å; M447-K451 PolarHBondContact O-N 3.46Å |
| 448 | Q | 53.4 | Low | 47 | Very low | 106 Ų | 106 | 110 Ų | 110 | 50% | 0.495 | 57% | 0.566 | S | S | . | * | H | α-helix | trans | -63.3 | -37.4 | 173.3 | -68.4 | -171.5 | 39.3 | 0 | 0 | 111.7 | D444 D445 V450 K451 K452 | D444-Q448 WeakPolarHBondContact O-CG 3.34Å; D444-Q448 PolarHBondContact O-N 2.83Å; D444-Q448 PolarHBondContact OD2-NE2 3.37Å; D445-Q448 PolarHBondContact O-N 3.18Å; Q448-V450 VanDerWaalsContact C-N 3.34Å; Q448-V450 PolarHBondContact O-N 3.24Å; Q448-K451 PolarHBondContact O-N 3.23Å; Q448-K452 VanDerWaalsContact O-CB 3.29Å; Q448-K452 WeakPolarHBondContact O-CB 3.33Å; Q448-K452 PolarHBondContact O-N 3.31Å |
| 449 | F | 42.5 | Very low | 47.2 | Very low | 157 Ų | 157 | 108 Ų | 108 | 69% | 0.689 | 55% | 0.549 | S | S | * | . | H | α-helix | trans | -62.6 | -37.1 | 171.9 | -91.8 | -74.1 | 0 | 0 | 0 | 112.8 | D445 M447 R453 | D445-F449 VanDerWaalsContact O-CD2 3.29Å; D445-F449 WeakPolarHBondContact O-CD2 3.41Å; D445-F449 PolarHBondContact O-N 3.19Å; M447-F449 VanDerWaalsContact C-N 3.34Å; M447-F449 PolarHBondContact O-N 2.76Å; F449-R453 WeakPolarHBondContact O-CB 3.41Å; F449-R453 PolarHBondContact O-N 3.36Å |
| 450 | V | 56.9 | Low | 47.4 | Very low | 75 Ų | 75 | 107.5 Ų | 107.5 | 46% | 0.455 | 54% | 0.54 | S | S | . | . | H | α-helix | trans | -68.7 | -41.8 | 172.8 | 174.9 | 0 | 0 | 0 | 0 | 111 | A446 M447 Q448 R453 R454 | A446-V450 PolarHBondContact O-N 3.05Å; M447-V450 PolarHBondContact O-N 3.07Å; M447-V450 VanDerWaalsContact O-N 3.17Å; Q448-V450 VanDerWaalsContact C-N 3.34Å; Q448-V450 PolarHBondContact O-N 3.24Å; V450-R453 PolarHBondContact O-N 2.73Å; V450-R454 WeakPolarHBondContact O-CG 3.38Å; V450-R454 PolarHBondContact O-N 3.37Å |
| 451 | K | 46.5 | Very low | 47.6 | Very low | 169 Ų | 169 | 109.6 Ų | 109.6 | 74% | 0.735 | 54% | 0.543 | S | S | * | . | H | α-helix | trans | -63.1 | -44.6 | 176.8 | -162.6 | 175.2 | -177.3 | -179.6 | 0 | 111.8 | M447 Q448 R454 Y455 | M447-K451 PolarHBondContact O-N 3.46Å; Q448-K451 PolarHBondContact O-N 3.23Å; K451-R454 PolarHBondContact O-N 3.08Å; K451-Y455 PolarHBondContact O-N 3.21Å |
| 452 | K | 41.7 | Very low | 46.9 | Very low | 130 Ų | 130 | 110.7 Ų | 110.7 | 57% | 0.565 | 56% | 0.555 | S | S | * | * | H | α-helix | trans | -68.1 | -37.4 | 178.6 | -167.9 | 165.8 | -176.9 | 171.6 | 0 | 112.4 | Q448 R454 Y455 L456 | Q448-K452 VanDerWaalsContact O-CB 3.29Å; Q448-K452 WeakPolarHBondContact O-CB 3.33Å; Q448-K452 PolarHBondContact O-N 3.31Å; K452-R454 VanDerWaalsContact C-N 3.28Å; K452-R454 PolarHBondContact O-N 3.37Å; K452-Y455 PolarHBondContact O-N 3.2Å; K452-L456 PolarHBondContact O-N 2.87Å |
| 453 | R | 48.8 | Very low | 46.6 | Very low | 187 Ų | 187 | 109.5 Ų | 109.5 | 71% | 0.706 | 55% | 0.553 | S | S | * | * | H | α-helix | trans | -62 | -34.4 | 171.3 | -173.2 | 179.2 | -67.6 | -177.5 | -2.8 | 112.2 | F449 V450 Q457 | F449-R453 WeakPolarHBondContact O-CB 3.41Å; F449-R453 PolarHBondContact O-N 3.36Å; V450-R453 PolarHBondContact O-N 2.73Å; R453-Q457 WeakPolarHBondContact O-CG 3.28Å; R453-Q457 PolarHBondContact O-N 2.96Å |
| 454 | R | 53.6 | Low | 46 | Very low | 90 Ų | 90 | 111.2 Ų | 111.2 | 34% | 0.34 | 58% | 0.575 | S | S | . | * | H | α-helix | trans | -74.4 | -34.2 | 175.8 | -70.2 | -120.5 | -75.6 | -178.9 | -9 | 113.4 | N222 V450 K451 K452 Q457 A458 | N222-R454 PolarHBondContact O-NH1 3.24Å; N222-R454 PolarHBondContact O-NH2 3.38Å; V450-R454 WeakPolarHBondContact O-CG 3.38Å; V450-R454 PolarHBondContact O-N 3.37Å; K451-R454 PolarHBondContact O-N 3.08Å; K452-R454 VanDerWaalsContact C-N 3.28Å; K452-R454 PolarHBondContact O-N 3.37Å; R454-Q457 PolarHBondContact O-N 3.16Å; R454-Q457 VanDerWaalsContact O-N 3.14Å; R454-A458 PolarHBondContact O-N 3.03Å; R454-A458 VanDerWaalsContact O-N 3.07Å |
| 455 | Y | 46.8 | Very low | 45.6 | Very low | 171 Ų | 171 | 113.6 Ų | 113.6 | 67% | 0.671 | 60% | 0.598 | S | S | * | * | H | α-helix | trans | -61.1 | -46 | 174.8 | -162.5 | -99.2 | 0 | 0 | 0 | 111.4 | K451 K452 Q457 A458 T459 | K451-Y455 PolarHBondContact O-N 3.21Å; K452-Y455 PolarHBondContact O-N 3.2Å; Y455-Q457 PolarHBondContact O-N 3.07Å; Y455-A458 WeakPolarHBondContact O-CB 3.48Å; Y455-A458 PolarHBondContact O-N 3.14Å; Y455-T459 HydrophobicContact CD1-CG2 4.3Å; Y455-T459 HydrophobicContact CE1-CG2 4.11Å; Y455-T459 PolarHBondContact O-N 3.2Å; Y455-T459 VanDerWaalsContact O-N 3.16Å; Y455-T459 PolarHBondContact O-OG1 3.44Å |
| 456 | L | 48.4 | Very low | 44.6 | Very low | 114 Ų | 114 | 113.4 Ų | 113.4 | 60% | 0.597 | 61% | 0.613 | S | S | * | * | H | α-helix | trans | -64.8 | -16.2 | 174.6 | -73.7 | 166.5 | 0 | 0 | 0 | 114.8 | K452 T459 | K452-L456 PolarHBondContact O-N 2.87Å; L456-T459 PolarHBondContact O-OG1 3.07Å |
| 457 | Q | 41.7 | Very low | 43.6 | Very low | 133 Ų | 133 | 115.7 Ų | 115.7 | 62% | 0.621 | 63% | 0.632 | S | S | * | * | H | α-helix | trans | -90.7 | -23 | 171.5 | -70.7 | -175.5 | -60.3 | 0 | 0 | 112.6 | R453 R454 Y455 | R453-Q457 WeakPolarHBondContact O-CG 3.28Å; R453-Q457 PolarHBondContact O-N 2.96Å; R454-Q457 PolarHBondContact O-N 3.16Å; R454-Q457 VanDerWaalsContact O-N 3.14Å; Y455-Q457 PolarHBondContact O-N 3.07Å |
| 458 | A | 43.4 | Very low | 41.7 | Very low | 68 Ų | 68 | 117.6 Ų | 117.6 | 56% | 0.562 | 66% | 0.657 | S | S | * | * | H | α-helix | trans | -75.5 | -36.8 | 174 | 0 | 0 | 0 | 0 | 0 | 111.8 | R454 Y455 N460 N461 | R454-A458 PolarHBondContact O-N 3.03Å; R454-A458 VanDerWaalsContact O-N 3.07Å; Y455-A458 WeakPolarHBondContact O-CB 3.48Å; Y455-A458 PolarHBondContact O-N 3.14Å; A458-N460 PolarHBondContact O-N 3.39Å; A458-N460 VanDerWaalsContact O-N 3.15Å; A458-N461 PolarHBondContact O-N 3.15Å |
| 459 | T | 39.1 | Very low | 40.7 | Very low | 72 Ų | 72 | 119.8 Ų | 119.8 | 44% | 0.442 | 68% | 0.677 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -70.9 | -2.5 | -178.7 | 52.6 | 0 | 0 | 0 | 0 | 115.4 | Y455 L456 | Y455-T459 HydrophobicContact CD1-CG2 4.3Å; Y455-T459 HydrophobicContact CE1-CG2 4.11Å; Y455-T459 PolarHBondContact O-N 3.2Å; Y455-T459 VanDerWaalsContact O-N 3.16Å; Y455-T459 PolarHBondContact O-OG1 3.44Å; L456-T459 PolarHBondContact O-OG1 3.07Å |
| 460 | N | 41.1 | Very low | 40 | Very low | 133 Ų | 133 | 117 Ų | 117 | 71% | 0.711 | 68% | 0.684 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -100.4 | -5.3 | 177.5 | -83.9 | 7.9 | 0 | 0 | 0 | 114.1 | A458 | A458-N460 PolarHBondContact O-N 3.39Å; A458-N460 VanDerWaalsContact O-N 3.15Å |
| 461 | N | 43.3 | Very low | 38.6 | Very low | 152 Ų | 152 | 117.2 Ų | 117.2 | 81% | 0.813 | 70% | 0.701 | S | S | * | * | S | Bend | trans | -119.7 | 34 | -176.7 | -80.2 | 6.1 | 0 | 0 | 0 | 113.4 | A458 | A458-N461 PolarHBondContact O-N 3.15Š|
| 462 | A | 33.6 | Very low | 37.6 | Very low | 76 Ų | 76 | 113.2 Ų | 113.2 | 63% | 0.628 | 71% | 0.708 | S | S | * | * | | | trans | -168.4 | 137.4 | 164.9 | 0 | 0 | 0 | 0 | 0 | 106.8 | | |
| 463 | T | 39.1 | Very low | 36.9 | Very low | 118 Ų | 118 | 111 Ų | 111 | 72% | 0.724 | 72% | 0.722 | S | S | * | * | | | cis | -157.5 | 162.3 | 7 | -27.1 | 0 | 0 | 0 | 0 | 108.2 | | |
| 464 | P | 31.9 | Very low | 35.9 | Very low | 124 Ų | 124 | 105.7 Ų | 105.7 | 81% | 0.805 | 73% | 0.725 | S | S | * | * | | | trans | -88.2 | 151.7 | 149.8 | 33.2 | -32.4 | 0 | 0 | 0 | 111.3 | | |
| 465 | S | 35.7 | Very low | 34.9 | Very low | 124 Ų | 124 | 106.3 Ų | 106.3 | 87% | 0.867 | 74% | 0.743 | S | S | * | * | | | trans | -127.8 | 154.4 | -157.9 | -52.6 | 0 | 0 | 0 | 0 | 115.2 | | |
| 466 | G | 28.3 | Very low | 34.1 | Very low | 69 Ų | 69 | 104.9 Ų | 104.9 | 71% | 0.711 | 75% | 0.747 | S | S | * | * | | | trans | -166 | 116.4 | 160.1 | 0 | 0 | 0 | 0 | 0 | 109 | | |
| 467 | A | 31 | Very low | 33.3 | Very low | 102 Ų | 102 | 110.8 Ų | 110.8 | 84% | 0.843 | 76% | 0.763 | S | S | * | * | | | | 65.5 | 91.3 | 72.4 | 0 | 0 | 0 | 0 | 0 | 110.7 | | |
| 468 | A | 29.2 | Very low | 32.6 | Very low | 99 Ų | 99 | 111.3 Ų | 111.3 | 82% | 0.818 | 77% | 0.77 | S | S | * | * | | | cis | 84.2 | 119.4 | 47 | 0 | 0 | 0 | 0 | 0 | 114.8 | | |
| 469 | V | 31.3 | Very low | 31.8 | Very low | 152 Ų | 152 | 113.3 Ų | 113.3 | 92% | 0.921 | 78% | 0.775 | S | S | * | * | | | trans | 175.9 | 162.7 | 138.2 | 150 | 0 | 0 | 0 | 0 | 108.4 | | |
| 470 | A | 29.3 | Very low | 31.2 | Very low | 100 Ų | 100 | 114.7 Ų | 114.7 | 83% | 0.826 | 79% | 0.788 | S | S | * | * | | | trans | -106.6 | 173.1 | -169.4 | 0 | 0 | 0 | 0 | 0 | 113.9 | | |
| 471 | G | 26 | Very low | 30.6 | Very low | 78 Ų | 78 | 114 Ų | 114 | 80% | 0.804 | 79% | 0.788 | S | S | * | * | | | trans | 161.5 | 113.2 | 163.9 | 0 | 0 | 0 | 0 | 0 | 113.3 | | |
| 472 | G | 26.4 | Very low | 29.9 | Very low | 86 Ų | 86 | 114.7 Ų | 114.7 | 89% | 0.887 | 79% | 0.786 | S | S | * | * | | | trans | -89 | -179.3 | -171.2 | 0 | 0 | 0 | 0 | 0 | 116.9 | | |
| 473 | G | 27.8 | Very low | 29.6 | Very low | 83 Ų | 83 | 118.1 Ų | 118.1 | 86% | 0.856 | 79% | 0.793 | S | S | * | * | | | trans | 116.7 | 102 | 139 | 0 | 0 | 0 | 0 | 0 | 119 | | |
| 474 | G | 27.3 | Very low | 29 | Very low | 75 Ų | 75 | 116.9 Ų | 116.9 | 77% | 0.773 | 79% | 0.789 | S | S | * | * | | | | 93.5 | 126.6 | 127.9 | 0 | 0 | 0 | 0 | 0 | 120.7 | | |
| 475 | S | 32.3 | Very low | 29 | Very low | 103 Ų | 103 | 116.5 Ų | 116.5 | 72% | 0.72 | 79% | 0.789 | S | S | * | * | | | | 61.8 | 144.8 | 123.1 | -164.9 | 0 | 0 | 0 | 0 | 121.2 | | |
| 476 | D | 30.3 | Very low | 28.6 | Very low | 142 Ų | 142 | 118.9 Ų | 118.9 | 76% | 0.759 | 79% | 0.787 | S | S | * | * | | | cis | -170.5 | 127.4 | -29.2 | -87.2 | -47.6 | 0 | 0 | 0 | 107 | | |
| 477 | Y | 31.3 | Very low | 29.3 | Very low | 238 Ų | 238 | 121.5 Ų | 121.5 | 93% | 0.933 | 79% | 0.791 | S | S | * | * | | | trans | 178.3 | 172.2 | 152.4 | 64 | -88.5 | 0 | 0 | 0 | 111.3 | | |
| 478 | D | 26.4 | Very low | 29.4 | Very low | 144 Ų | 144 | 121.5 Ų | 121.5 | 77% | 0.77 | 79% | 0.785 | S | S | * | * | | | | -160.9 | 179 | -69.5 | -174.8 | 25.3 | 0 | 0 | 0 | 108.3 | | |
| 479 | V | 27.4 | Very low | 29.4 | Very low | 110 Ų | 110 | 122 Ų | 122 | 67% | 0.667 | 78% | 0.782 | S | S | * | * | | | trans | 91 | 81 | 159.4 | -170.5 | 0 | 0 | 0 | 0 | 118.1 | | |
| 480 | S | 26.9 | Very low | 29.4 | Very low | 101 Ų | 101 | 122 Ų | 122 | 71% | 0.706 | 78% | 0.777 | S | S | * | * | | | | 93.3 | 127.3 | 110.8 | -71.5 | 0 | 0 | 0 | 0 | 125.3 | | |
| 481 | V | 28.6 | Very low | 29.4 | Very low | 119 Ų | 119 | 125.5 Ų | 125.5 | 72% | 0.721 | 78% | 0.776 | S | S | * | * | | | | 98.4 | 108.2 | 123.3 | 164.4 | 0 | 0 | 0 | 0 | 121.7 | | |
| 482 | H | 27.6 | Very low | 29.5 | Very low | 165 Ų | 165 | 125.9 Ų | 125.9 | 76% | 0.764 | 78% | 0.779 | S | S | * | * | | | trans | 58 | 160.3 | 144.4 | -75.2 | -116.8 | 0 | 0 | 0 | 122.2 | | |
| 483 | L | 27.2 | Very low | 29.5 | Very low | 148 Ų | 148 | 125.8 Ų | 125.8 | 78% | 0.775 | 78% | 0.778 | S | S | * | * | | | cis | -170.6 | 155.2 | -43 | -157.1 | 72.6 | 0 | 0 | 0 | 109.4 | | |
| 484 | S | 27.9 | Very low | 29.8 | Very low | 93 Ų | 93 | 129.7 Ų | 129.7 | 65% | 0.65 | 78% | 0.778 | S | S | * | * | | | trans | 75 | 98.3 | 145.7 | -175.4 | 0 | 0 | 0 | 0 | 122 | | |
| 485 | S | 30.2 | Very low | 30.8 | Very low | 115 Ų | 115 | 131.9 Ų | 131.9 | 80% | 0.804 | 78% | 0.779 | S | S | * | * | | | | 87.9 | 146 | 117.9 | -49.5 | 0 | 0 | 0 | 0 | 123.4 | | |
| 486 | Q | 28.8 | Very low | 30.7 | Very low | 175 Ų | 175 | 130.1 Ų | 130.1 | 82% | 0.818 | 78% | 0.777 | S | S | * | * | | | trans | -85.3 | -177.2 | 170.5 | -82.8 | -161.4 | 33.2 | 0 | 0 | 111.4 | | |
| 487 | P | 42 | Very low | 30.8 | Very low | 123 Ų | 123 | 129.2 Ų | 129.2 | 80% | 0.799 | 78% | 0.776 | S | S | * | * | | | cis | -146.7 | -166.4 | 24.7 | 44.5 | -22 | 0 | 0 | 0 | 118.6 | | |
| 488 | S | 32.7 | Very low | 30.9 | Very low | 103 Ų | 103 | 125.3 Ų | 125.3 | 72% | 0.72 | 77% | 0.768 | S | S | * | * | | | trans | -82.4 | 156 | -171.3 | -26.6 | 0 | 0 | 0 | 0 | 116.3 | | |
| 489 | S | 29.5 | Very low | 31.2 | Very low | 108 Ų | 108 | 124.4 Ų | 124.4 | 76% | 0.755 | 76% | 0.763 | S | S | * | * | | | | 166.5 | 154.2 | 121 | 51.8 | 0 | 0 | 0 | 0 | 116.2 | | |
| 490 | L | 30.6 | Very low | 31.7 | Very low | 154 Ų | 154 | 124.5 Ų | 124.5 | 81% | 0.806 | 77% | 0.769 | S | S | * | * | | | trans | 69.2 | 126.4 | 148.2 | -75.1 | 164.4 | 0 | 0 | 0 | 124.4 | | |
| 491 | Q | 29.6 | Very low | 31.9 | Very low | 173 Ų | 173 | 126.9 Ų | 126.9 | 81% | 0.808 | 77% | 0.774 | S | S | * | * | | | | 72.8 | 92.1 | 128.2 | -147.6 | 77.7 | 0.4 | 0 | 0 | 124 | | |
| 492 | G | 28.2 | Very low | 32.2 | Very low | 85 Ų | 85 | 124.1 Ų | 124.1 | 88% | 0.876 | 77% | 0.77 | S | S | * | * | | | | 69.3 | 149.7 | 126.8 | 0 | 0 | 0 | 0 | 0 | 123.5 | | |
| 493 | G | 27.5 | Very low | 33.2 | Very low | 84 Ų | 84 | 121.9 Ų | 121.9 | 87% | 0.866 | 77% | 0.769 | S | S | * | * | | | trans | 139.1 | 86.2 | 156.4 | 0 | 0 | 0 | 0 | 0 | 120.2 | | |
| 494 | I | 32.7 | Very low | 33.4 | Very low | 166 Ų | 166 | 122.3 Ų | 122.3 | 85% | 0.851 | 77% | 0.772 | S | S | * | * | | | trans | -57.7 | 161.6 | 158.7 | -75 | 165.7 | 0 | 0 | 0 | 111.7 | | |
| 495 | P | 49.4 | Very low | 33.6 | Very low | 120 Ų | 120 | 124.2 Ų | 124.2 | 78% | 0.779 | 78% | 0.775 | S | S | * | * | | | cis | -130.5 | -171.3 | 18.9 | 20.3 | 7.3 | 0 | 0 | 0 | 115.6 | | |
| 496 | G | 30.1 | Very low | 33.6 | Very low | 66 Ų | 66 | 125.7 Ų | 125.7 | 68% | 0.68 | 77% | 0.773 | S | S | * | * | | | cis | 146 | 177 | -6.4 | 0 | 0 | 0 | 0 | 0 | 114.3 | | |
| 497 | V | 31.6 | Very low | 33.6 | Very low | 124 Ų | 124 | 126.7 Ų | 126.7 | 75% | 0.752 | 78% | 0.777 | S | S | * | * | | | trans | 61.4 | 149.1 | 163.9 | -105.3 | 0 | 0 | 0 | 0 | 119.2 | | |
| 498 | M | 33.8 | Very low | 33.4 | Very low | 155 Ų | 155 | 129.5 Ų | 129.5 | 76% | 0.764 | 78% | 0.777 | S | S | * | * | | | cis | -126.4 | 152.1 | -4.6 | -59.5 | -133.9 | 77.2 | 0 | 0 | 109 | | |
| 499 | D | 33.7 | Very low | 33.5 | Very low | 125 Ų | 125 | 130.5 Ų | 130.5 | 67% | 0.668 | 78% | 0.784 | S | S | * | * | | | cis | 68.1 | 136.2 | 46.5 | -46.1 | -58 | 0 | 0 | 0 | 113.9 | | |
| 500 | S | 37.4 | Very low | 33.7 | Very low | 112 Ų | 112 | 128.4 Ų | 128.4 | 78% | 0.783 | 78% | 0.779 | S | S | * | * | | | cis | -111.1 | -151.8 | -0.5 | -50.2 | 0 | 0 | 0 | 0 | 111.2 | | |
| 501 | D | 31.9 | Very low | 34.1 | Very low | 152 Ų | 152 | 128.4 Ų | 128.4 | 81% | 0.813 | 78% | 0.778 | S | S | * | * | | | cis | -153.1 | -178.1 | 2.4 | -143.4 | -117.2 | 0 | 0 | 0 | 107.4 | | |
| 502 | G | 34.5 | Very low | 34.7 | Very low | 61 Ų | 61 | 124.4 Ų | 124.4 | 63% | 0.629 | 77% | 0.766 | S | S | * | * | | | cis | -170.6 | -173.8 | 11.1 | 0 | 0 | 0 | 0 | 0 | 111.7 | | |
| 503 | P | 47.2 | Very low | 35.7 | Very low | 117 Ų | 117 | 126 Ų | 126 | 76% | 0.76 | 75% | 0.754 | S | S | * | * | | | trans | -123.4 | 158.6 | -147.8 | 41.2 | -33 | 0 | 0 | 0 | 119.3 | | |
| 504 | L | 32.5 | Very low | 37 | Very low | 157 Ų | 157 | 128.1 Ų | 128.1 | 82% | 0.822 | 74% | 0.742 | S | S | * | * | | | trans | -162 | 140.8 | 137.7 | -94.5 | -162.7 | 0 | 0 | 0 | 114.3 | | |
| 505 | N | 31.2 | Very low | 37.8 | Very low | 133 Ų | 133 | 124.2 Ų | 124.2 | 71% | 0.711 | 73% | 0.726 | S | S | * | * | | | trans | 50 | 89.1 | 154.2 | -65 | -33.3 | 0 | 0 | 0 | 122.8 | | |
| 506 | L | 30.7 | Very low | 37.9 | Very low | 147 Ų | 147 | 124.5 Ų | 124.5 | 77% | 0.77 | 72% | 0.72 | S | S | * | * | | | | 18.3 | 119.4 | 103.2 | -177.4 | 66.8 | 0 | 0 | 0 | 118.9 | K508 | L506-K508 HydrophobicContact CD1-CB 4.45Š|
| 507 | E | 29.3 | Very low | 38.8 | Very low | 195 Ų | 195 | 128.2 Ų | 128.2 | 91% | 0.911 | 72% | 0.719 | S | S | * | * | | | | -150.4 | 168.1 | 111.5 | -133.9 | -173.6 | -166 | 0 | 0 | 112.1 | | |
| 508 | K | 37.9 | Very low | 39.7 | Very low | 182 Ų | 182 | 125.6 Ų | 125.6 | 79% | 0.791 | 71% | 0.707 | S | S | * | * | | | trans | -153.4 | 122.5 | -157.9 | 173.3 | -168.1 | 175.6 | -175.1 | 0 | 113 | L506 | L506-K508 HydrophobicContact CD1-CB 4.45Š|
| 509 | S | 35.1 | Very low | 40.4 | Very low | 125 Ų | 125 | 123.9 Ų | 123.9 | 87% | 0.874 | 70% | 0.7 | S | S | * | * | | | trans | 179.8 | 151 | 145.6 | 41.9 | 0 | 0 | 0 | 0 | 111.5 | | |
| 510 | G | 32.6 | Very low | 41.3 | Very low | 63 Ų | 63 | 124.2 Ų | 124.2 | 65% | 0.649 | 70% | 0.701 | S | S | * | * | | | cis | 142.4 | 103.8 | -12.2 | 0 | 0 | 0 | 0 | 0 | 114.2 | | |
| 511 | I | 38.3 | Very low | 41.6 | Very low | 154 Ų | 154 | 125.1 Ų | 125.1 | 79% | 0.79 | 70% | 0.697 | S | S | * | * | | | trans | -144.4 | 79.2 | 170 | -56 | -179.3 | 0 | 0 | 0 | 106.5 | | |
| 512 | T | 43.2 | Very low | 42.3 | Very low | 89 Ų | 89 | 124.5 Ų | 124.5 | 55% | 0.546 | 69% | 0.693 | S | S | . | * | | | | 76.5 | 110.2 | 86 | 60.7 | 0 | 0 | 0 | 0 | 114.6 | E514 | T512-E514 PolarHBondContact O-N 3.4Š|
| 513 | D | 49.1 | Very low | 42.6 | Very low | 118 Ų | 118 | 132.2 Ų | 132.2 | 63% | 0.631 | 70% | 0.704 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -65 | -12.3 | 178.6 | -72 | -71.9 | 0 | 0 | 0 | 115 | V515 L516 | D513-V515 PolarHBondContact O-N 3.2Å; D513-L516 PolarHBondContact O-N 3.03Å |
| 514 | E | 53.9 | Low | 42.7 | Very low | 130 Ų | 130 | 131.1 Ų | 131.1 | 61% | 0.607 | 70% | 0.696 | S | S | * | * | H | α-helix | trans | -53.6 | -28.6 | -179.1 | -48.8 | -49.3 | 138.3 | 0 | 0 | 113.7 | T512 S518 | T512-E514 PolarHBondContact O-N 3.4Å; E514-S518 WeakPolarHBondContact O-CB 3.34Å; E514-S518 PolarHBondContact O-N 3.26Å; E514-S518 PolarHBondContact O-OG 3.19Å |
| 515 | V | 49.8 | Very low | 42.9 | Very low | 84 Ų | 84 | 130.9 Ų | 130.9 | 51% | 0.509 | 69% | 0.691 | S | S | . | * | H | α-helix | trans | -70.5 | -33.6 | 178.1 | -176 | 0 | 0 | 0 | 0 | 111.8 | D513 L519 | D513-V515 PolarHBondContact O-N 3.2Å; V515-L519 HydrophobicContact CG1-CD1 4.34Å; V515-L519 WeakPolarHBondContact O-CG 3.43Å; V515-L519 PolarHBondContact O-N 3.41Å |
| 516 | L | 51.4 | Low | 43.1 | Very low | 126 Ų | 126 | 133.1 Ų | 133.1 | 66% | 0.66 | 69% | 0.694 | S | S | * | * | H | α-helix | trans | -75 | -35.8 | -179.4 | -79.7 | 165.6 | 0 | 0 | 0 | 112.2 | D513 | D513-L516 PolarHBondContact O-N 3.03Å |
| 517 | H | 49 | Very low | 43.7 | Very low | 144 Ų | 144 | 131.1 Ų | 131.1 | 67% | 0.667 | 69% | 0.69 | S | S | * | * | H | α-helix | trans | -71.3 | -41.5 | 169.9 | -81.7 | 126.8 | 0 | 0 | 0 | 112.2 | L519 L520 D521 | H517-L519 PolarHBondContact O-N 2.99Å; H517-L520 PolarHBondContact O-N 3.47Å; H517-D521 PolarHBondContact O-N 3.29Å |
| 518 | S | 51.3 | Low | 43.6 | Very low | 69 Ų | 69 | 129 Ų | 129 | 48% | 0.483 | 69% | 0.685 | S | S | . | * | H | α-helix | trans | -59.9 | -30.1 | -179.5 | -61.9 | 0 | 0 | 0 | 0 | 113.8 | E514 L522 | E514-S518 WeakPolarHBondContact O-CB 3.34Å; E514-S518 PolarHBondContact O-N 3.26Å; E514-S518 PolarHBondContact O-OG 3.19Å; S518-L522 WeakPolarHBondContact O-CD1 3.32Å |
| 519 | L | 49.1 | Very low | 43.2 | Very low | 119 Ų | 119 | 128.8 Ų | 128.8 | 62% | 0.623 | 69% | 0.69 | S | S | * | * | H | α-helix | trans | -79.2 | -18.8 | 177.6 | -73.6 | 171.6 | 0 | 0 | 0 | 113.9 | V515 H517 | V515-L519 HydrophobicContact CG1-CD1 4.34Å; V515-L519 WeakPolarHBondContact O-CG 3.43Å; V515-L519 PolarHBondContact O-N 3.41Å; H517-L519 PolarHBondContact O-N 2.99Å |
| 520 | L | 51.5 | Low | 42.9 | Very low | 132 Ų | 132 | 129.6 Ų | 129.6 | 69% | 0.691 | 68% | 0.68 | S | S | * | * | H | α-helix | trans | -83.9 | -31.5 | 179.1 | -143.3 | 69.7 | 0 | 0 | 0 | 111.9 | H517 | H517-L520 PolarHBondContact O-N 3.47Å |
| 521 | D | 44.2 | Very low | 42.5 | Very low | 130 Ų | 130 | 135.4 Ų | 135.4 | 70% | 0.695 | 69% | 0.688 | S | S | * | * | H | α-helix | trans | -77.7 | -17.4 | 179 | -116.1 | 16.6 | 0 | 0 | 0 | 113.9 | H517 Y523 T524 | H517-D521 PolarHBondContact O-N 3.29Å; D521-Y523 VanDerWaalsContact C-N 3.28Å; D521-Y523 PolarHBondContact O-N 2.89Å; D521-T524 PolarHBondContact O-OG1 3.35Å |
| 522 | L | 45.5 | Very low | 42 | Very low | 139 Ų | 139 | 133 Ų | 133 | 73% | 0.728 | 68% | 0.677 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -78.1 | -5.9 | 177.2 | -103.8 | 87.9 | 0 | 0 | 0 | 114.5 | S518 | S518-L522 WeakPolarHBondContact O-CD1 3.32Š|
| 523 | Y | 41.4 | Very low | 41.4 | Very low | 223 Ų | 223 | 136.1 Ų | 136.1 | 88% | 0.875 | 69% | 0.688 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -102.4 | 3.6 | -177.3 | -122.9 | -85.1 | 0 | 0 | 0 | 114.3 | D521 | D521-Y523 VanDerWaalsContact C-N 3.28Å; D521-Y523 PolarHBondContact O-N 2.89Å |
| 524 | T | 49.5 | Very low | 40.3 | Very low | 95 Ų | 95 | 134 Ų | 134 | 58% | 0.583 | 69% | 0.694 | S | S | * | * | S | Bend | trans | -125.9 | -1 | -167.9 | 51.9 | 0 | 0 | 0 | 0 | 115.2 | D521 | D521-T524 PolarHBondContact O-OG1 3.35Š|
| 525 | Q | 37.3 | Very low | 39.1 | Very low | 152 Ų | 152 | 134.4 Ų | 134.4 | 71% | 0.71 | 70% | 0.7 | S | S | * | * | | | trans | -154.7 | 147.5 | 179.7 | -130.8 | 119.9 | 108.2 | 0 | 0 | 108.5 | | |
| 526 | K | 34.1 | Very low | 38.2 | Very low | 180 Ų | 180 | 137.6 Ų | 137.6 | 78% | 0.783 | 71% | 0.71 | S | S | * | * | | | cis | -161.6 | -178.1 | 20.6 | -139.2 | 168.4 | 174.5 | 178.8 | 0 | 106.4 | | |
| 527 | P | 44 | Very low | 37.1 | Very low | 105 Ų | 105 | 139.7 Ų | 139.7 | 68% | 0.682 | 72% | 0.716 | S | S | * | * | | | cis | -136.1 | 161.3 | -2.1 | 42 | -25.4 | 0 | 0 | 0 | 117.6 | | |
| 528 | D | 28.5 | Very low | 36.1 | Very low | 151 Ų | 151 | 138.3 Ų | 138.3 | 81% | 0.807 | 72% | 0.717 | S | S | * | * | | | trans | -74.4 | 153.5 | 160 | -55.8 | -82.8 | 0 | 0 | 0 | 113 | | |
| 529 | I | 28.9 | Very low | 34.9 | Very low | 176 Ų | 176 | 143.1 Ų | 143.1 | 90% | 0.903 | 73% | 0.732 | S | S | * | * | | | trans | -130.7 | 137.5 | 149.1 | -62.1 | -177.4 | 0 | 0 | 0 | 106.9 | | |
| 530 | H | 29.4 | Very low | 33.9 | Very low | 142 Ų | 142 | 144.6 Ų | 144.6 | 66% | 0.657 | 74% | 0.74 | S | S | * | * | | | trans | -105.9 | -179.4 | -161.2 | -164.1 | -94.3 | 0 | 0 | 0 | 114 | D532 | H530-D532 IonicContact CE1-OD2 3.81Š|
| 531 | F | 24.1 | Very low | 32.6 | Very low | 185 Ų | 185 | 143.2 Ų | 143.2 | 81% | 0.811 | 74% | 0.741 | S | S | * | * | | | trans | 88 | 140.4 | 172.7 | -66 | -92.7 | 0 | 0 | 0 | 117.7 | | |
| 532 | D | 27.8 | Very low | 32.7 | Very low | 104 Ų | 104 | 142.7 Ų | 142.7 | 56% | 0.556 | 75% | 0.745 | S | S | * | * | | | cis | -165.4 | 169.4 | -36.4 | -137.9 | -35.5 | 0 | 0 | 0 | 110.8 | H530 | H530-D532 IonicContact CE1-OD2 3.81Š|
| 533 | I | 29.1 | Very low | 31.7 | Very low | 155 Ų | 155 | 140.8 Ų | 140.8 | 80% | 0.795 | 75% | 0.749 | S | S | * | * | | | trans | 25.1 | 120.7 | 159.3 | -67.8 | 147.9 | 0 | 0 | 0 | 118.9 | | |
| 534 | G | 27.4 | Very low | 31 | Very low | 72 Ų | 72 | 135.5 Ų | 135.5 | 74% | 0.742 | 75% | 0.745 | S | S | * | * | | | trans | -149.5 | -11.6 | -176.4 | 0 | 0 | 0 | 0 | 0 | 121.9 | | |
| 535 | D | 28.8 | Very low | 30.1 | Very low | 140 Ų | 140 | 135.8 Ų | 135.8 | 75% | 0.749 | 76% | 0.756 | S | S | * | * | | | trans | 71.9 | 159.5 | 161.9 | -154.8 | 19.3 | 0 | 0 | 0 | 122 | | |
| 536 | Q | 30.3 | Very low | 29.8 | Very low | 150 Ų | 150 | 136.5 Ų | 136.5 | 70% | 0.701 | 77% | 0.765 | S | S | * | * | | | trans | 73.3 | 94.6 | 157.2 | -87.6 | 167 | 79.4 | 0 | 0 | 124.2 | | |
| 537 | H | 27.9 | Very low | 29.7 | Very low | 170 Ų | 170 | 131 Ų | 131 | 79% | 0.787 | 76% | 0.759 | S | S | * | * | | | | 89 | 137.8 | 113.7 | -99.4 | -129.6 | 0 | 0 | 0 | 124.4 | | |
| 538 | V | 28.4 | Very low | 29.4 | Very low | 116 Ų | 116 | 131.2 Ų | 131.2 | 70% | 0.703 | 76% | 0.764 | S | S | * | * | | | trans | 72.9 | 134.5 | 145 | 160.7 | 0 | 0 | 0 | 0 | 118.7 | | |
| 539 | Q | 26.7 | Very low | 29.5 | Very low | 169 Ų | 169 | 131.2 Ų | 131.2 | 79% | 0.79 | 76% | 0.763 | S | S | * | * | | | cis | -165 | 158.6 | -13.4 | 173.6 | 169.1 | -14.2 | 0 | 0 | 109.8 | | |
| 540 | L | 26.5 | Very low | 29.9 | Very low | 151 Ų | 151 | 126.2 Ų | 126.2 | 79% | 0.791 | 75% | 0.749 | S | S | * | * | | | trans | -98.6 | 133.1 | 179.1 | -78.6 | 168.1 | 0 | 0 | 0 | 114.2 | | |
| 541 | S | 25.8 | Very low | 30.1 | Very low | 103 Ų | 103 | 127.3 Ų | 127.3 | 72% | 0.72 | 76% | 0.759 | S | S | * | * | | | trans | 63.9 | 176.9 | 146.5 | -49.5 | 0 | 0 | 0 | 0 | 117.9 | | |
| 542 | P | 44.9 | Very low | 30.5 | Very low | 119 Ų | 119 | 122.6 Ų | 122.6 | 77% | 0.773 | 76% | 0.755 | S | S | * | * | | | cis | -129.5 | -161.6 | -10.5 | 39.4 | -20.8 | 0 | 0 | 0 | 114 | | |
| 543 | A | 24 | Very low | 31.2 | Very low | 98 Ų | 98 | 123.5 Ų | 123.5 | 81% | 0.81 | 77% | 0.766 | S | S | * | * | | | trans | 79.1 | 140.1 | 161 | 0 | 0 | 0 | 0 | 0 | 118.4 | | |
| 544 | S | 28.4 | Very low | 31.8 | Very low | 113 Ų | 113 | 121.5 Ų | 121.5 | 79% | 0.79 | 77% | 0.766 | S | S | * | * | | | cis | -156 | 147.6 | -7.9 | 46.6 | 0 | 0 | 0 | 0 | 111.4 | | |
| 545 | A | 30.4 | Very low | 32.4 | Very low | 100 Ų | 100 | 124 Ų | 124 | 83% | 0.826 | 77% | 0.769 | S | S | * | * | | | trans | -153.5 | 99.9 | 169 | 0 | 0 | 0 | 0 | 0 | 111.3 | | |
| 546 | D | 30.1 | Very low | 33 | Very low | 168 Ų | 168 | 122.8 Ų | 122.8 | 90% | 0.898 | 77% | 0.771 | S | S | * | * | | | trans | -79.1 | 151.5 | 157.4 | -56.6 | -61.9 | 0 | 0 | 0 | 109 | | |
| 547 | G | 31.8 | Very low | 33.7 | Very low | 63 Ų | 63 | 119.2 Ų | 119.2 | 65% | 0.649 | 78% | 0.775 | S | S | * | * | | | cis | 170.3 | 127.4 | -7.2 | 0 | 0 | 0 | 0 | 0 | 111.5 | | |
| 548 | S | 37.2 | Very low | 34.4 | Very low | 111 Ų | 111 | 116.3 Ų | 116.3 | 78% | 0.776 | 77% | 0.765 | S | S | * | * | | | trans | 55.7 | 165.4 | 166.2 | 92.2 | 0 | 0 | 0 | 0 | 118.2 | | |
| 549 | D | 30.9 | Very low | 35.5 | Very low | 150 Ų | 150 | 119.6 Ų | 119.6 | 80% | 0.802 | 77% | 0.77 | S | S | * | * | | | cis | -143.5 | 174.9 | 13.2 | -127.1 | -52.2 | 0 | 0 | 0 | 115.3 | | |
| 550 | A | 38.1 | Very low | 36.8 | Very low | 72 Ų | 72 | 115.8 Ų | 115.8 | 60% | 0.595 | 76% | 0.762 | S | S | * | * | | | trans | -71.6 | 153.1 | -160.9 | 0 | 0 | 0 | 0 | 0 | 118.2 | | |
| 551 | N | 32.7 | Very low | 38.2 | Very low | 165 Ų | 165 | 111.8 Ų | 111.8 | 88% | 0.882 | 75% | 0.747 | S | S | * | * | | | | -171.1 | 164 | 103.7 | -101.1 | -70.9 | 0 | 0 | 0 | 114.7 | | |
| 552 | A | 34.3 | Very low | 39.8 | Very low | 86 Ų | 86 | 114 Ų | 114 | 71% | 0.711 | 75% | 0.747 | S | S | * | * | | | trans | -102.3 | 178.9 | -173.9 | 0 | 0 | 0 | 0 | 0 | 111.9 | | |
| 553 | P | 41.6 | Very low | 40.6 | Very low | 122 Ų | 122 | 115.1 Ų | 115.1 | 79% | 0.792 | 74% | 0.744 | S | S | * | * | | | cis | -132.5 | 175.7 | 6 | 42.7 | -26 | 0 | 0 | 0 | 116.7 | | |
| 554 | S | 41 | Very low | 42.5 | Very low | 114 Ų | 114 | 116.6 Ų | 116.6 | 80% | 0.797 | 73% | 0.734 | S | S | * | * | P | Polyproline II helix | trans | -85.7 | 157.7 | 171.4 | -50.2 | 0 | 0 | 0 | 0 | 112.5 | | |
| 555 | P | 40.7 | Very low | 44.4 | Very low | 123 Ų | 123 | 117.6 Ų | 117.6 | 80% | 0.799 | 73% | 0.726 | S | S | * | * | P | Polyproline II helix | trans | -101.6 | 119.8 | 147.3 | 32.9 | -25.3 | 0 | 0 | 0 | 110.8 | | |
| 556 | S | 40.7 | Very low | 46.2 | Very low | 115 Ų | 115 | 120.4 Ų | 120.4 | 80% | 0.804 | 72% | 0.716 | S | S | * | * | P | Polyproline II helix | trans | -60.8 | 150.5 | 146 | 43.3 | 0 | 0 | 0 | 0 | 108.5 | | |
| 557 | G | 45.6 | Very low | 47.9 | Very low | 75 Ų | 75 | 114.5 Ų | 114.5 | 77% | 0.773 | 69% | 0.688 | S | S | * | * | | | cis | 116.7 | 52.1 | 16.7 | 0 | 0 | 0 | 0 | 0 | 109.8 | | |
| 558 | D | 41.6 | Very low | 49.5 | Very low | 109 Ų | 109 | 119.2 Ų | 119.2 | 58% | 0.583 | 69% | 0.686 | S | S | * | * | | | trans | -132.5 | 87.6 | -166.2 | -152.8 | -27.9 | 0 | 0 | 0 | 112.5 | S560 | D558-S560 PolarHBondContact O-N 3.39Å; D558-S560 WeakPolarHBondContact OD1-CB 3.41Å; D558-S560 PolarHBondContact OD1-N 2.93Å |
| 559 | K | 52.9 | Low | 51.4 | Low | 186 Ų | 186 | 121.2 Ų | 121.2 | 81% | 0.809 | 68% | 0.682 | S | S | * | * | H | α-helix | trans | -69.6 | -15.3 | 176.1 | -65.1 | 176.7 | -178.9 | 175.1 | 0 | 112.4 | M563 | K559-M563 WeakPolarHBondContact O-CG 3.41Å; K559-M563 PolarHBondContact O-N 3.45Å |
| 560 | S | 52.8 | Low | 53.3 | Low | 88 Ų | 88 | 118.1 Ų | 118.1 | 62% | 0.615 | 66% | 0.664 | S | S | * | * | H | α-helix | trans | -68 | -44.8 | 177.3 | -163.2 | 0 | 0 | 0 | 0 | 111.1 | D558 M562 M563 H564 | D558-S560 PolarHBondContact O-N 3.39Å; D558-S560 WeakPolarHBondContact OD1-CB 3.41Å; D558-S560 PolarHBondContact OD1-N 2.93Å; S560-M562 PolarHBondContact O-N 3.05Å; S560-M563 WeakPolarHBondContact O-CB 3.4Å; S560-M563 PolarHBondContact O-N 3.24Å; S560-H564 PolarHBondContact O-N 3.06Å |
| 561 | S | 56 | Low | 54.8 | Low | 68 Ų | 68 | 119.8 Ų | 119.8 | 48% | 0.476 | 66% | 0.663 | S | S | . | * | H | α-helix | trans | -60.5 | -45.9 | -178.4 | -165.4 | 0 | 0 | 0 | 0 | 112.5 | M563 H564 E565 | S561-M563 PolarHBondContact O-N 3.33Å; S561-H564 WeakPolarHBondContact O-CB 3.44Å; S561-H564 PolarHBondContact O-N 3.43Å; S561-E565 PolarHBondContact O-N 3.34Å |
| 562 | M | 60.1 | Low | 56.4 | Low | 148 Ų | 148 | 117.4 Ų | 117.4 | 73% | 0.729 | 65% | 0.646 | S | S | * | * | H | α-helix | trans | -64.1 | -38.4 | 177.5 | -172.9 | 179.5 | -71.7 | 0 | 0 | 112.7 | S560 H564 Y566 | S560-M562 PolarHBondContact O-N 3.05Å; M562-H564 VanDerWaalsContact C-N 3.3Å; M562-Y566 WeakPolarHBondContact O-CB 3.4Å; M562-Y566 PolarHBondContact O-N 3.02Å |
| 563 | M | 60.7 | Low | 57.4 | Low | 143 Ų | 143 | 115.5 Ų | 115.5 | 70% | 0.704 | 63% | 0.631 | S | S | * | * | H | α-helix | trans | -62.6 | -38 | 170.9 | -78.6 | -92.2 | -73.4 | 0 | 0 | 111.6 | K559 S560 S561 Y566 S567 | K559-M563 WeakPolarHBondContact O-CG 3.41Å; K559-M563 PolarHBondContact O-N 3.45Å; S560-M563 WeakPolarHBondContact O-CB 3.4Å; S560-M563 PolarHBondContact O-N 3.24Å; S561-M563 PolarHBondContact O-N 3.33Å; M563-Y566 PolarHBondContact O-N 3.45Å; M563-S567 WeakPolarHBondContact O-CB 3.13Å; M563-S567 PolarHBondContact O-N 2.94Å |
| 564 | H | 65.6 | Low | 57.9 | Low | 129 Ų | 129 | 115 Ų | 115 | 60% | 0.597 | 62% | 0.621 | S | S | * | * | H | α-helix | trans | -72.4 | -41.2 | -177.8 | -148.2 | 25 | 0 | 0 | 0 | 111.8 | S560 S561 M562 S567 R568 | S560-H564 PolarHBondContact O-N 3.06Å; S561-H564 WeakPolarHBondContact O-CB 3.44Å; S561-H564 PolarHBondContact O-N 3.43Å; M562-H564 VanDerWaalsContact C-N 3.3Å; H564-S567 PolarHBondContact ND1-OG 3.18Å; H564-S567 PolarHBondContact O-N 3.09Å; H564-S567 PolarHBondContact O-OG 2.71Å; H564-R568 PolarHBondContact O-N 3.05Å |
| 565 | E | 66.6 | Low | 58.3 | Low | 135 Ų | 135 | 115.9 Ų | 115.9 | 63% | 0.631 | 61% | 0.613 | S | S | * | * | H | α-helix | trans | -60.6 | -45.4 | 169.7 | -73.4 | -165.6 | 117.7 | 0 | 0 | 112.3 | S561 S567 R568 F569 | S561-E565 PolarHBondContact O-N 3.34Å; E565-S567 VanDerWaalsContact C-N 3.27Å; E565-S567 PolarHBondContact O-N 3.11Å; E565-R568 PolarHBondContact O-N 2.92Å; E565-R568 VanDerWaalsContact O-N 3.11Å; E565-F569 PolarHBondContact O-N 3.01Å |
| 566 | Y | 69.6 | Low | 58.8 | Low | 158 Ų | 158 | 120 Ų | 120 | 62% | 0.62 | 61% | 0.612 | S | S | * | * | H | α-helix | trans | -60.7 | -38.3 | 176.6 | -160 | -107.3 | 0 | 0 | 0 | 111.7 | M562 M563 F569 L570 | M562-Y566 WeakPolarHBondContact O-CB 3.4Å; M562-Y566 PolarHBondContact O-N 3.02Å; M563-Y566 PolarHBondContact O-N 3.45Å; Y566-F569 PolarHBondContact O-N 2.76Å; Y566-L570 HydrophobicContact CD1-CD1 3.75Å; Y566-L570 HydrophobicContact CD1-CG 4.36Å; Y566-L570 HydrophobicContact CE1-CD1 3.69Å; Y566-L570 HydrophobicContact CE1-CG 4.28Å; Y566-L570 WeakPolarHBondContact O-CG 3.48Å; Y566-L570 PolarHBondContact O-N 3.48Å |
| 567 | S | 66.1 | Low | 59 | Low | 44 Ų | 44 | 119.9 Ų | 119.9 | 31% | 0.308 | 61% | 0.607 | S | S | . | * | H | α-helix | trans | -63.3 | -40.1 | 174 | 78.9 | 0 | 0 | 0 | 0 | 113 | M563 H564 E565 L570 L571 | M563-S567 WeakPolarHBondContact O-CB 3.13Å; M563-S567 PolarHBondContact O-N 2.94Å; H564-S567 PolarHBondContact ND1-OG 3.18Å; H564-S567 PolarHBondContact O-N 3.09Å; H564-S567 PolarHBondContact O-OG 2.71Å; E565-S567 VanDerWaalsContact C-N 3.27Å; E565-S567 PolarHBondContact O-N 3.11Å; S567-L570 PolarHBondContact O-N 3.06Å; S567-L571 WeakPolarHBondContact O-CG 3.4Å; S567-L571 PolarHBondContact O-N 3.15Å |
| 568 | R | 65.6 | Low | 58.9 | Low | 162 Ų | 162 | 120.2 Ų | 120.2 | 61% | 0.611 | 60% | 0.597 | S | S | * | * | H | α-helix | trans | -71.5 | -34.4 | 177.1 | -66 | -145.2 | -67.1 | 119.1 | -4.7 | 112.4 | H564 E565 Q572 | H564-R568 PolarHBondContact O-N 3.05Å; E565-R568 PolarHBondContact O-N 2.92Å; E565-R568 VanDerWaalsContact O-N 3.11Å; R568-Q572 VanDerWaalsContact O-CB 3.29Å; R568-Q572 WeakPolarHBondContact O-CB 3.44Å; R568-Q572 PolarHBondContact O-N 2.98Å |
| 569 | F | 76.6 | Confident | 58.8 | Low | 154 Ų | 154 | 123.1 Ų | 123.1 | 68% | 0.675 | 61% | 0.607 | S | S | * | * | H | α-helix | trans | -66.1 | -41.2 | 173.7 | -162 | -93.9 | 0 | 0 | 0 | 112.1 | E565 Y566 A573 | E565-F569 PolarHBondContact O-N 3.01Å; Y566-F569 PolarHBondContact O-N 2.76Å; F569-A573 WeakPolarHBondContact O-CB 3.32Å; F569-A573 PolarHBondContact O-N 3.3Å |
| 570 | L | 71.4 | Confident | 57.9 | Low | 84 Ų | 84 | 120.1 Ų | 120.1 | 44% | 0.44 | 61% | 0.609 | S | S | . | * | H | α-helix | trans | -66.9 | -42.7 | 175.5 | -73.9 | 172 | 0 | 0 | 0 | 112.8 | Y566 S567 A573 L574 | Y566-L570 HydrophobicContact CD1-CD1 3.75Å; Y566-L570 HydrophobicContact CD1-CG 4.36Å; Y566-L570 HydrophobicContact CE1-CD1 3.69Å; Y566-L570 HydrophobicContact CE1-CG 4.28Å; Y566-L570 WeakPolarHBondContact O-CG 3.48Å; Y566-L570 PolarHBondContact O-N 3.48Å; S567-L570 PolarHBondContact O-N 3.06Å; L570-A573 PolarHBondContact O-N 3.27Å; L570-L574 WeakPolarHBondContact O-CG 3.29Å; L570-L574 PolarHBondContact O-N 3.05Å |
| 571 | L | 69.3 | Low | 57 | Low | 108 Ų | 108 | 120.8 Ų | 120.8 | 57% | 0.565 | 62% | 0.62 | S | S | * | * | H | α-helix | trans | -60.6 | -46.9 | 174.5 | -74.4 | 165.5 | 0 | 0 | 0 | 111.3 | S567 A573 L574 E575 | S567-L571 WeakPolarHBondContact O-CG 3.4Å; S567-L571 PolarHBondContact O-N 3.15Å; L571-A573 PolarHBondContact O-N 2.98Å; L571-L574 PolarHBondContact O-N 3.11Å; L571-L574 VanDerWaalsContact O-N 3.15Å; L571-E575 PolarHBondContact O-N 3.45Å |
| 572 | Q | 65.8 | Low | 55.8 | Low | 114 Ų | 114 | 121 Ų | 121 | 53% | 0.533 | 63% | 0.633 | S | S | . | * | H | α-helix | trans | -72.1 | -15.4 | 179.6 | -163.3 | 163.9 | 33 | 0 | 0 | 113.5 | R568 R576 | R568-Q572 VanDerWaalsContact O-CB 3.29Å; R568-Q572 WeakPolarHBondContact O-CB 3.44Å; R568-Q572 PolarHBondContact O-N 2.98Å; Q572-R576 WeakPolarHBondContact O-CG 3.5Å |
| 573 | A | 55.8 | Low | 54.8 | Low | 47 Ų | 47 | 124 Ų | 124 | 39% | 0.388 | 64% | 0.643 | S | S | . | * | H | α-helix | trans | -79.6 | -43.2 | 166.7 | 0 | 0 | 0 | 0 | 0 | 111.7 | F569 L570 L571 E575 R576 | F569-A573 WeakPolarHBondContact O-CB 3.32Å; F569-A573 PolarHBondContact O-N 3.3Å; L570-A573 PolarHBondContact O-N 3.27Å; L571-A573 PolarHBondContact O-N 2.98Å; A573-E575 PolarHBondContact O-N 2.65Å; A573-R576 PolarHBondContact O-N 2.96Å; A573-R576 VanDerWaalsContact O-N 3.11Å |
| 574 | L | 50.9 | Low | 53.7 | Low | 112 Ų | 112 | 122.9 Ų | 122.9 | 59% | 0.586 | 65% | 0.646 | S | S | * | * | H | α-helix | trans | -60.7 | -43.8 | 178.1 | -79.1 | 162.5 | 0 | 0 | 0 | 112.2 | L570 L571 R576 T577 | L570-L574 WeakPolarHBondContact O-CG 3.29Å; L570-L574 PolarHBondContact O-N 3.05Å; L571-L574 PolarHBondContact O-N 3.11Å; L571-L574 VanDerWaalsContact O-N 3.15Å; L574-R576 PolarHBondContact O-N 2.99Å; L574-R576 VanDerWaalsContact O-N 3.09Å; L574-T577 PolarHBondContact O-N 2.93Å; L574-T577 PolarHBondContact O-OG1 3.18Å |
| 575 | E | 51 | Low | 52.4 | Low | 132 Ų | 132 | 125.2 Ų | 125.2 | 62% | 0.617 | 66% | 0.662 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -57.1 | -23.5 | 175.1 | -71.9 | -178.5 | 144.1 | 0 | 0 | 113.8 | L571 A573 | L571-E575 PolarHBondContact O-N 3.45Å; A573-E575 PolarHBondContact O-N 2.65Å |
| 576 | R | 49.2 | Very low | 50.7 | Low | 210 Ų | 210 | 122 Ų | 122 | 79% | 0.792 | 67% | 0.665 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -88.5 | -1.1 | 177.4 | -57.7 | -173.7 | 93.7 | 80.2 | 2.2 | 113.7 | Q572 A573 L574 | Q572-R576 WeakPolarHBondContact O-CG 3.5Å; A573-R576 PolarHBondContact O-N 2.96Å; A573-R576 VanDerWaalsContact O-N 3.11Å; L574-R576 PolarHBondContact O-N 2.99Å; L574-R576 VanDerWaalsContact O-N 3.09Å |
| 577 | T | 45.6 | Very low | 49.6 | Very low | 112 Ų | 112 | 120.9 Ų | 120.9 | 69% | 0.687 | 68% | 0.677 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -110 | -4.1 | -177.5 | 60.3 | 0 | 0 | 0 | 0 | 114.5 | L574 | L574-T577 PolarHBondContact O-N 2.93Å; L574-T577 PolarHBondContact O-OG1 3.18Å |
| 578 | S | 44.7 | Very low | 48 | Very low | 81 Ų | 81 | 122.1 Ų | 122.1 | 57% | 0.566 | 70% | 0.696 | S | S | * | * | S | Bend | trans | -107.5 | 16.8 | -171.7 | 56.4 | 0 | 0 | 0 | 0 | 115.4 | | |
| 579 | H | 39.3 | Very low | 47.1 | Very low | 171 Ų | 171 | 120.9 Ų | 120.9 | 79% | 0.792 | 71% | 0.709 | S | S | * | * | | | trans | -126.9 | 94 | -177.8 | -70 | -17.1 | 0 | 0 | 0 | 113.2 | | |
| 580 | S | 33.6 | Very low | 45 | Very low | 122 Ų | 122 | 121.1 Ų | 121.1 | 85% | 0.853 | 72% | 0.717 | S | S | * | * | | | trans | -145 | 61.6 | 172.1 | 69.5 | 0 | 0 | 0 | 0 | 113.4 | | |
| 581 | A | 33.8 | Very low | 43.9 | Very low | 103 Ų | 103 | 122.1 Ų | 122.1 | 85% | 0.851 | 73% | 0.728 | S | S | * | * | | | trans | -163.3 | 146.2 | 160.3 | 0 | 0 | 0 | 0 | 0 | 111.5 | | |
| 582 | G | 31.7 | Very low | 42.1 | Very low | 73 Ų | 73 | 122.5 Ų | 122.5 | 75% | 0.753 | 74% | 0.74 | S | S | * | * | | | trans | 90.6 | 105.3 | 162.9 | 0 | 0 | 0 | 0 | 0 | 116.9 | | |
| 583 | F | 37.4 | Very low | 40.4 | Very low | 211 Ų | 211 | 122.4 Ų | 122.4 | 93% | 0.925 | 75% | 0.752 | S | S | * | * | P | Polyproline II helix | trans | -80.2 | 132.8 | 154.3 | -87.9 | -93.4 | 0 | 0 | 0 | 109.6 | | |
| 584 | P | 38.6 | Very low | 39.1 | Very low | 119 Ų | 119 | 123.4 Ų | 123.4 | 77% | 0.773 | 77% | 0.767 | S | S | * | * | P | Polyproline II helix | trans | -99 | 132.8 | 153.5 | 33.6 | -26.7 | 0 | 0 | 0 | 110.3 | | |
| 585 | L | 37.2 | Very low | 39.3 | Very low | 178 Ų | 178 | 123 Ų | 123 | 93% | 0.932 | 77% | 0.771 | S | S | * | * | P | Polyproline II helix | trans | -87.7 | 137.9 | 163.2 | -76.2 | 170.2 | 0 | 0 | 0 | 109.3 | | |
| 586 | G | 32.7 | Very low | 38.3 | Very low | 67 Ų | 67 | 125 Ų | 125 | 69% | 0.691 | 78% | 0.778 | S | S | * | * | | | trans | -120.1 | 150.9 | 173 | 0 | 0 | 0 | 0 | 0 | 111.3 | | |
| 587 | P | 44.7 | Very low | 37.4 | Very low | 135 Ų | 135 | 120.7 Ų | 120.7 | 88% | 0.877 | 78% | 0.775 | S | S | * | * | | | trans | -80.3 | 160.5 | -171.4 | 32.7 | -36.4 | 0 | 0 | 0 | 114.1 | | |
| 588 | G | 32.8 | Very low | 36.7 | Very low | 69 Ų | 69 | 121.2 Ų | 121.2 | 71% | 0.711 | 78% | 0.778 | S | S | * | * | | | trans | -77.2 | 178.6 | 171.9 | 0 | 0 | 0 | 0 | 0 | 113.8 | | |
| 589 | P | 46.2 | Very low | 36.1 | Very low | 137 Ų | 137 | 121.2 Ų | 121.2 | 89% | 0.89 | 78% | 0.778 | S | S | * | * | | | | -142.3 | 173.4 | 94.1 | 38.8 | -25.1 | 0 | 0 | 0 | 116.9 | | |
| 590 | L | 34.4 | Very low | 36 | Very low | 159 Ų | 159 | 121.9 Ų | 121.9 | 83% | 0.832 | 78% | 0.781 | S | S | * | * | | | trans | -69.6 | 176.3 | 169.1 | -79 | 162.1 | 0 | 0 | 0 | 112 | | |
| 591 | P | 48.2 | Very low | 35.9 | Very low | 105 Ų | 105 | 120.3 Ų | 120.3 | 68% | 0.682 | 78% | 0.776 | S | S | * | * | | | cis | -150.8 | -173.5 | 26.5 | 45.3 | -24.4 | 0 | 0 | 0 | 119.5 | | |
| 592 | S | 30 | Very low | 35.8 | Very low | 115 Ų | 115 | 119.1 Ų | 119.1 | 80% | 0.804 | 77% | 0.773 | S | S | * | * | | | trans | 75.7 | 149.6 | 159.8 | 80.6 | 0 | 0 | 0 | 0 | 117.1 | | |
| 593 | S | 31.1 | Very low | 35.8 | Very low | 113 Ų | 113 | 123.2 Ų | 123.2 | 79% | 0.79 | 78% | 0.778 | S | S | * | * | | | cis | -147.5 | 158.7 | -1.8 | 51.3 | 0 | 0 | 0 | 0 | 111.4 | | |
| 594 | G | 28.3 | Very low | 36.5 | Very low | 68 Ų | 68 | 117.4 Ų | 117.4 | 70% | 0.701 | 76% | 0.761 | S | S | * | * | | | trans | -89.3 | -150 | 166.1 | 0 | 0 | 0 | 0 | 0 | 112.3 | | |
| 595 | P | 55.4 | Low | 36.2 | Very low | 103 Ų | 103 | 118.7 Ų | 118.7 | 67% | 0.669 | 76% | 0.761 | S | S | * | * | | | cis | -136.9 | -140.1 | -4.5 | 43.2 | -24.1 | 0 | 0 | 0 | 113.1 | | |
| 596 | F | 29.1 | Very low | 35.9 | Very low | 174 Ų | 174 | 120.2 Ų | 120.2 | 76% | 0.763 | 76% | 0.756 | S | S | * | * | | | trans | 88.4 | 102.2 | 169.8 | -57.7 | -59.6 | 0 | 0 | 0 | 117.4 | | |
| 597 | T | 31.2 | Very low | 35.9 | Very low | 119 Ų | 119 | 120.5 Ų | 120.5 | 73% | 0.73 | 75% | 0.752 | S | S | * | * | | | | 82.2 | 145.5 | 98 | 58.2 | 0 | 0 | 0 | 0 | 114.9 | | |
| 598 | T | 30.4 | Very low | 35.1 | Very low | 124 Ų | 124 | 119.6 Ų | 119.6 | 76% | 0.761 | 74% | 0.74 | S | S | * | * | | | cis | -150.5 | 165.1 | 13.5 | -14.5 | 0 | 0 | 0 | 0 | 113 | | |
| 599 | S | 32.9 | Very low | 35.3 | Very low | 81 Ų | 81 | 123.6 Ų | 123.6 | 57% | 0.566 | 74% | 0.737 | S | S | * | * | | | trans | -26.9 | 163.2 | 154.1 | 62.1 | 0 | 0 | 0 | 0 | 118 | | |
| 600 | H | 35.4 | Very low | 34.7 | Very low | 184 Ų | 184 | 123.4 Ų | 123.4 | 85% | 0.852 | 73% | 0.729 | S | S | * | * | | | cis | -161.6 | -178.6 | 32.8 | -92.7 | -70.4 | 0 | 0 | 0 | 108.2 | | |
| 601 | A | 32.8 | Very low | 34.6 | Very low | 90 Ų | 90 | 122.7 Ų | 122.7 | 74% | 0.744 | 72% | 0.724 | S | S | * | * | | | cis | -175.8 | 141.6 | -41 | 0 | 0 | 0 | 0 | 0 | 107.5 | | |
| 602 | G | 30.8 | Very low | 33.8 | Very low | 77 Ų | 77 | 128.5 Ų | 128.5 | 79% | 0.794 | 73% | 0.734 | S | S | * | * | | | trans | -171.4 | 118.1 | -179.6 | 0 | 0 | 0 | 0 | 0 | 111.9 | | |
| 603 | N | 31.5 | Very low | 33.8 | Very low | 159 Ų | 159 | 128.3 Ų | 128.3 | 85% | 0.85 | 73% | 0.733 | S | S | * | * | | | trans | -145.6 | 174 | -161.8 | -127.8 | 13.2 | 0 | 0 | 0 | 108.2 | | |
| 604 | P | 53.6 | Low | 33.8 | Very low | 89 Ų | 89 | 127.5 Ų | 127.5 | 58% | 0.578 | 73% | 0.733 | S | S | * | * | | | | -134.9 | -160.5 | -51.8 | 27.2 | -3.8 | 0 | 0 | 0 | 112 | | |
| 605 | L | 31.9 | Very low | 33.8 | Very low | 147 Ų | 147 | 129.4 Ų | 129.4 | 77% | 0.77 | 74% | 0.735 | S | S | * | * | | | trans | 81.2 | 155.8 | 160 | -46.6 | -176.8 | 0 | 0 | 0 | 116.4 | | |
| 606 | Y | 29.7 | Very low | 32.5 | Very low | 210 Ų | 210 | 132.6 Ų | 132.6 | 82% | 0.824 | 74% | 0.741 | S | S | * | * | | | cis | -133.8 | 168.4 | 18.2 | -147 | -90.1 | 0 | 0 | 0 | 114.4 | | |
| 607 | A | 32.9 | Very low | 32.6 | Very low | 72 Ų | 72 | 131.2 Ų | 131.2 | 60% | 0.595 | 74% | 0.741 | S | S | * | * | | | trans | -73.2 | -178.3 | -175 | 0 | 0 | 0 | 0 | 0 | 113.5 | | |
| 608 | D | 28.8 | Very low | 32.4 | Very low | 117 Ų | 117 | 134.3 Ų | 134.3 | 63% | 0.626 | 75% | 0.747 | S | S | * | * | | | cis | -170.8 | 176.7 | 27 | -153.4 | -6.3 | 0 | 0 | 0 | 114.2 | | |
| 609 | K | 37.4 | Very low | 32.5 | Very low | 153 Ų | 153 | 134.2 Ų | 134.2 | 67% | 0.665 | 75% | 0.75 | S | S | * | * | | | trans | 73.6 | 101.2 | 149.7 | -77.6 | 154.2 | -176.6 | 120.6 | 0 | 122 | | |
| 610 | N | 32.9 | Very low | 32.2 | Very low | 133 Ų | 133 | 133.7 Ų | 133.7 | 71% | 0.711 | 76% | 0.757 | S | S | * | * | | | | 94.4 | 128.7 | 106.5 | -79 | 6.8 | 0 | 0 | 0 | 124.2 | | |
| 611 | I | 32.8 | Very low | 32 | Very low | 143 Ų | 143 | 134.5 Ų | 134.5 | 73% | 0.733 | 76% | 0.759 | S | S | * | * | | | | 101.6 | 114.2 | 127.2 | -79 | 168.6 | 0 | 0 | 0 | 120.7 | | |
| 612 | Y | 31.2 | Very low | 31.9 | Very low | 228 Ų | 228 | 135.6 Ų | 135.6 | 89% | 0.894 | 76% | 0.756 | S | S | * | * | | | trans | 78.5 | 162.1 | 153.7 | -94.6 | -111.5 | 0 | 0 | 0 | 121.5 | | |
| 613 | S | 30.1 | Very low | 31.9 | Very low | 111 Ų | 111 | 140.3 Ų | 140.3 | 78% | 0.776 | 76% | 0.757 | S | S | * | * | | | trans | -152.4 | 179.2 | -148.8 | -172.9 | 0 | 0 | 0 | 0 | 111.2 | | |
| 614 | A | 30 | Very low | 33.1 | Very low | 95 Ų | 95 | 137.7 Ų | 137.7 | 79% | 0.785 | 75% | 0.749 | S | S | * | * | | | trans | 75.1 | 164.4 | 169.9 | 0 | 0 | 0 | 0 | 0 | 117.3 | | |
| 615 | S | 29.3 | Very low | 31.8 | Very low | 108 Ų | 108 | 139.7 Ų | 139.7 | 76% | 0.755 | 76% | 0.76 | S | S | * | * | | | trans | -147.6 | 167.7 | -155 | -53.3 | 0 | 0 | 0 | 0 | 112.2 | | |
| 616 | H | 27.6 | Very low | 31.6 | Very low | 171 Ų | 171 | 137.1 Ų | 137.1 | 79% | 0.792 | 76% | 0.759 | S | S | * | * | | | trans | 85.3 | 147.8 | 143.7 | -117.4 | -109.2 | 0 | 0 | 0 | 120.4 | | |
| 617 | L | 31.3 | Very low | 31.5 | Very low | 145 Ų | 145 | 132.5 Ų | 132.5 | 76% | 0.759 | 76% | 0.758 | S | S | * | * | | | trans | 68.9 | 159.3 | 168.9 | -52.7 | 179.9 | 0 | 0 | 0 | 115.7 | | |
| 618 | E | 27.2 | Very low | 32.3 | Very low | 183 Ų | 183 | 135.1 Ų | 135.1 | 86% | 0.855 | 77% | 0.768 | S | S | * | * | | | cis | -144.3 | -162.8 | 5.2 | -146.4 | 178.3 | 136.1 | 0 | 0 | 112.3 | | |
| 619 | C | 32.4 | Very low | 32.3 | Very low | 122 Ų | 122 | 134.8 Ų | 134.8 | 82% | 0.824 | 78% | 0.775 | S | S | * | * | | | trans | -110.7 | 161.6 | -176.5 | -164.6 | 0 | 0 | 0 | 0 | 112.7 | | |
| 620 | G | 26.3 | Very low | 32 | Very low | 70 Ų | 70 | 133.6 Ų | 133.6 | 72% | 0.722 | 78% | 0.776 | S | S | * | * | | | trans | -164 | 161 | 179.3 | 0 | 0 | 0 | 0 | 0 | 113.3 | | |
| 621 | F | 31.2 | Very low | 32.6 | Very low | 202 Ų | 202 | 132.8 Ų | 132.8 | 89% | 0.886 | 78% | 0.778 | S | S | * | * | | | trans | -148.5 | 162.7 | -160.6 | -142.5 | -72 | 0 | 0 | 0 | 112.5 | | |
| 622 | V | 30.1 | Very low | 32.4 | Very low | 113 Ų | 113 | 131.5 Ų | 131.5 | 69% | 0.685 | 78% | 0.781 | S | S | * | * | | | trans | 95.7 | 98.7 | 159.2 | -175.2 | 0 | 0 | 0 | 0 | 120.4 | | |
| 623 | Q | 31.4 | Very low | 32.4 | Very low | 175 Ų | 175 | 125.8 Ų | 125.8 | 82% | 0.818 | 78% | 0.775 | S | S | * | * | | | trans | 64.4 | 172.7 | 133.3 | -76.1 | -164.6 | 10.3 | 0 | 0 | 123.4 | | |
| 624 | P | 55.9 | Low | 32.6 | Very low | 104 Ų | 104 | 127 Ų | 127 | 68% | 0.675 | 78% | 0.777 | S | S | * | * | | | cis | -136.9 | -169.6 | -30.8 | 28.8 | -6.3 | 0 | 0 | 0 | 115.5 | | |
| 625 | V | 27.6 | Very low | 33.7 | Very low | 132 Ų | 132 | 127.5 Ų | 127.5 | 80% | 0.8 | 77% | 0.773 | S | S | * | * | | | trans | 121.5 | 124.6 | 142.4 | -176.2 | 0 | 0 | 0 | 0 | 119.9 | | |
| 626 | A | 27.5 | Very low | 34 | Very low | 92 Ų | 92 | 131.9 Ų | 131.9 | 76% | 0.76 | 78% | 0.778 | S | S | * | * | | | trans | 75.5 | 153.6 | 152.3 | 0 | 0 | 0 | 0 | 0 | 124.3 | | |
| 627 | S | 26.8 | Very low | 34.3 | Very low | 113 Ų | 113 | 128.3 Ų | 128.3 | 79% | 0.79 | 77% | 0.772 | S | S | * | * | | | trans | -128.8 | -168.7 | 175.7 | -33.8 | 0 | 0 | 0 | 0 | 108.6 | | |
| 628 | P | 51 | Low | 34.7 | Very low | 127 Ų | 127 | 129.4 Ų | 129.4 | 83% | 0.825 | 77% | 0.773 | S | S | * | * | | | cis | -120 | -147 | 22.6 | 31.1 | -5.5 | 0 | 0 | 0 | 111.4 | | |
| 629 | S | 27.8 | Very low | 34.9 | Very low | 110 Ų | 110 | 130.3 Ų | 130.3 | 77% | 0.769 | 77% | 0.774 | S | S | * | * | | | cis | -156.5 | -157 | 10 | 70.7 | 0 | 0 | 0 | 0 | 113.6 | | |
| 630 | L | 31.3 | Very low | 34.9 | Very low | 129 Ų | 129 | 128.2 Ų | 128.2 | 68% | 0.675 | 77% | 0.766 | S | S | * | * | | | trans | -152.5 | 160.9 | 179.8 | -100 | 167.9 | 0 | 0 | 0 | 108.6 | | |
| 631 | P | 45.8 | Very low | 35.4 | Very low | 116 Ų | 116 | 132.5 Ų | 132.5 | 75% | 0.753 | 77% | 0.769 | S | S | * | * | | | | -160.5 | 163.4 | 97.1 | 41.6 | -22.1 | 0 | 0 | 0 | 119.5 | | |
| 632 | S | 29.7 | Very low | 35.4 | Very low | 115 Ų | 115 | 130.8 Ų | 130.8 | 80% | 0.804 | 77% | 0.768 | S | S | * | * | | | trans | 59.2 | 136 | 145.3 | -144.3 | 0 | 0 | 0 | 0 | 120.8 | | |
| 633 | S | 31.4 | Very low | 35.4 | Very low | 109 Ų | 109 | 129.6 Ų | 129.6 | 76% | 0.762 | 77% | 0.765 | S | S | * | * | | | cis | -171.5 | 176.1 | 49.7 | 49.9 | 0 | 0 | 0 | 0 | 113.5 | | |
| 634 | V | 34.1 | Very low | 35.1 | Very low | 137 Ų | 137 | 126.9 Ų | 126.9 | 83% | 0.83 | 76% | 0.764 | S | S | * | * | | | trans | -144.1 | 161 | 179.2 | -152 | 0 | 0 | 0 | 0 | 109.8 | | |
| 635 | P | 51.4 | Low | 33.9 | Very low | 105 Ų | 105 | 127.9 Ų | 127.9 | 68% | 0.682 | 77% | 0.773 | S | S | * | * | | | | -159.3 | 149.7 | 107.8 | 37.6 | -17.8 | 0 | 0 | 0 | 119.8 | | |
| 636 | K | 35.6 | Very low | 33.9 | Very low | 199 Ų | 199 | 126.9 Ų | 126.9 | 87% | 0.865 | 77% | 0.772 | S | S | * | * | | | trans | 64.6 | 152.4 | 145 | -67.4 | 168.6 | -176.6 | 175.8 | 0 | 119.5 | | |
| 637 | S | 35.1 | Very low | 35 | Very low | 96 Ų | 96 | 126.9 Ų | 126.9 | 67% | 0.671 | 76% | 0.764 | S | S | * | * | | | cis | -173.2 | -171.1 | -14.7 | 58.5 | 0 | 0 | 0 | 0 | 108.3 | | |
| 638 | H | 40.4 | Very low | 35.3 | Very low | 169 Ų | 169 | 128.7 Ų | 128.7 | 78% | 0.782 | 76% | 0.76 | S | S | * | * | | | cis | -167.2 | -177.8 | 4.3 | -126.3 | -39.4 | 0 | 0 | 0 | 110.1 | | |
| 639 | F | 30.1 | Very low | 34.2 | Very low | 201 Ų | 201 | 130.2 Ų | 130.2 | 88% | 0.882 | 76% | 0.756 | S | S | * | * | | | trans | 62.6 | 152.6 | 170.4 | -89.1 | -94.7 | 0 | 0 | 0 | 120.3 | | |
| 640 | A | 33.6 | Very low | 34.2 | Very low | 78 Ų | 78 | 128.5 Ų | 128.5 | 65% | 0.645 | 74% | 0.744 | S | S | * | * | | | | -160.2 | 140.5 | -51.3 | 0 | 0 | 0 | 0 | 0 | 113.4 | | |
| 641 | M | 35.9 | Very low | 34.2 | Very low | 161 Ų | 161 | 131.3 Ų | 131.3 | 79% | 0.793 | 75% | 0.751 | S | S | * | * | | | trans | 17 | 135.4 | 148.3 | -61 | -75.5 | -81 | 0 | 0 | 123 | | |
| 642 | L | 31.4 | Very low | 33.3 | Very low | 166 Ų | 166 | 133.6 Ų | 133.6 | 87% | 0.869 | 76% | 0.757 | S | S | * | * | | | | -168.9 | 173.3 | 104.9 | -99.2 | 171.4 | 0 | 0 | 0 | 112.4 | | |
| 643 | S | 30 | Very low | 33.4 | Very low | 88 Ų | 88 | 135.8 Ų | 135.8 | 62% | 0.615 | 76% | 0.759 | S | S | * | * | | | trans | -152.5 | -176.9 | -152.2 | 58.1 | 0 | 0 | 0 | 0 | 116.9 | | |
| 644 | C | 25.2 | Very low | 33.4 | Very low | 118 Ų | 118 | 136.3 Ų | 136.3 | 80% | 0.797 | 76% | 0.762 | S | S | * | * | | | trans | 85.4 | 149.5 | 172 | -55.6 | 0 | 0 | 0 | 0 | 116.2 | | |
| 645 | S | 29.8 | Very low | 33.1 | Very low | 124 Ų | 124 | 134.4 Ų | 134.4 | 87% | 0.867 | 76% | 0.756 | S | S | * | * | | | cis | -154.2 | 173.6 | 4.8 | 2.7 | 0 | 0 | 0 | 0 | 113.4 | | |
| 646 | S | 27.5 | Very low | 32.2 | Very low | 112 Ų | 112 | 136.1 Ų | 136.1 | 78% | 0.783 | 76% | 0.758 | S | S | * | * | | | trans | -129 | -158.5 | 175.6 | -150 | 0 | 0 | 0 | 0 | 108.6 | | |
| 647 | P | 52.3 | Low | 31.9 | Very low | 91 Ų | 91 | 134.7 Ų | 134.7 | 59% | 0.591 | 76% | 0.755 | S | S | * | * | | | cis | -142.2 | -158.1 | -10.4 | 27.2 | 1.1 | 0 | 0 | 0 | 114.9 | | |
| 648 | Q | 31.8 | Very low | 31.6 | Very low | 151 Ų | 151 | 134.5 Ų | 134.5 | 71% | 0.706 | 76% | 0.759 | S | S | * | * | | | trans | 78.9 | 162.1 | 158.5 | -50.7 | -51.2 | -27.8 | 0 | 0 | 119.3 | | |
| 649 | H | 28.6 | Very low | 32.4 | Very low | 160 Ų | 160 | 132 Ų | 132 | 74% | 0.741 | 76% | 0.757 | S | S | * | * | | | cis | 177.6 | 165.7 | -45.8 | -113.1 | -129.4 | 0 | 0 | 0 | 108.7 | | |
| 650 | S | 26.6 | Very low | 32.4 | Very low | 73 Ų | 73 | 127.3 Ų | 127.3 | 51% | 0.51 | 75% | 0.75 | S | S | . | * | | | cis | -176.2 | 142.7 | -27.6 | 56.5 | 0 | 0 | 0 | 0 | 113 | | |
| 651 | F | 31.6 | Very low | 32.4 | Very low | 188 Ų | 188 | 131.6 Ų | 131.6 | 83% | 0.825 | 76% | 0.756 | S | S | * | * | | | trans | 61.5 | 136.6 | 161.6 | -58.1 | -66.9 | 0 | 0 | 0 | 123 | | |
| 652 | N | 26.8 | Very low | 32.3 | Very low | 164 Ų | 164 | 131.4 Ų | 131.4 | 88% | 0.877 | 75% | 0.753 | S | S | * | * | | | | -174.4 | 176.4 | 115 | -103.5 | -70.5 | 0 | 0 | 0 | 113.9 | | |
| 653 | L | 32.1 | Very low | 32.2 | Very low | 162 Ų | 162 | 132.6 Ų | 132.6 | 85% | 0.848 | 75% | 0.754 | S | S | * | * | | | trans | -140.6 | 170.3 | -168.1 | -79.7 | 169.9 | 0 | 0 | 0 | 114.4 | | |
| 654 | S | 31.7 | Very low | 32.2 | Very low | 119 Ų | 119 | 136 Ų | 136 | 83% | 0.832 | 77% | 0.765 | S | S | * | * | | | trans | 94.9 | 156.4 | 162.5 | -41 | 0 | 0 | 0 | 0 | 117.7 | | |
| 655 | S | 28.6 | Very low | 32.5 | Very low | 98 Ų | 98 | 136.7 Ų | 136.7 | 69% | 0.685 | 77% | 0.766 | S | S | * | * | | | cis | -176.3 | 169.7 | -31.8 | -167.1 | 0 | 0 | 0 | 0 | 110.5 | | |
| 656 | L | 31.4 | Very low | 33.4 | Very low | 140 Ų | 140 | 136.2 Ų | 136.2 | 73% | 0.733 | 76% | 0.76 | S | S | * | * | | | trans | 70.5 | 159 | 164.9 | -45.5 | 179.8 | 0 | 0 | 0 | 117.8 | | |
| 657 | E | 29.5 | Very low | 33.4 | Very low | 170 Ų | 170 | 136.1 Ų | 136.1 | 79% | 0.794 | 76% | 0.759 | S | S | * | * | | | cis | -161.4 | -171.7 | -20.6 | -108.9 | 173 | 138.4 | 0 | 0 | 111.2 | | |
| 658 | A | 28.6 | Very low | 32.4 | Very low | 92 Ų | 92 | 139.5 Ų | 139.5 | 76% | 0.76 | 77% | 0.767 | S | S | * | * | | | trans | -122.9 | -154 | -176 | 0 | 0 | 0 | 0 | 0 | 112.2 | | |
| 659 | P | 57.5 | Low | 32.7 | Very low | 116 Ų | 116 | 139.7 Ų | 139.7 | 75% | 0.753 | 77% | 0.768 | S | S | * | * | | | cis | -139 | -161.7 | -17.8 | 42.4 | -22.2 | 0 | 0 | 0 | 115.1 | | |
| 660 | S | 29.6 | Very low | 32.8 | Very low | 103 Ų | 103 | 138.5 Ų | 138.5 | 72% | 0.72 | 77% | 0.766 | S | S | * | * | | | trans | 132 | 132.3 | 134.1 | 71.5 | 0 | 0 | 0 | 0 | 122.3 | | |
| 661 | H | 34.2 | Very low | 33 | Very low | 167 Ų | 167 | 140 Ų | 140 | 77% | 0.773 | 77% | 0.773 | S | S | * | * | | | trans | 34.3 | 164.1 | 139.4 | -68.7 | -102.3 | 0 | 0 | 0 | 124.9 | | |
| 662 | Q | 34.5 | Very low | 33.1 | Very low | 158 Ų | 158 | 139.6 Ų | 139.6 | 74% | 0.738 | 77% | 0.773 | S | S | * | * | | | cis | 168.2 | 136.6 | -27.4 | 179.3 | -179.3 | 36.1 | 0 | 0 | 110.8 | | |
| 663 | Q | 28.3 | Very low | 33.1 | Very low | 190 Ų | 190 | 141 Ų | 141 | 89% | 0.888 | 77% | 0.774 | S | S | * | * | | | trans | 167.1 | -172.7 | 146.5 | -94.7 | -175.8 | 8.1 | 0 | 0 | 115.6 | | |
| 664 | L | 29.4 | Very low | 33.1 | Very low | 160 Ų | 160 | 141.5 Ų | 141.5 | 84% | 0.838 | 78% | 0.775 | S | S | * | * | | | trans | -122 | -165.7 | -161.6 | -60.7 | 172 | 0 | 0 | 0 | 112.8 | | |
| 665 | T | 31.3 | Very low | 32.9 | Very low | 133 Ų | 133 | 143.5 Ų | 143.5 | 82% | 0.816 | 77% | 0.771 | S | S | * | * | | | cis | -160.5 | 172.3 | 22.7 | 0.6 | 0 | 0 | 0 | 0 | 111.9 | | |
| 666 | P | 48.8 | Very low | 33.1 | Very low | 114 Ų | 114 | 146.6 Ų | 146.6 | 74% | 0.74 | 77% | 0.772 | S | S | * | * | | | trans | -112.1 | 177.5 | -163.4 | 42.9 | -37.9 | 0 | 0 | 0 | 117.9 | | |
| 667 | S | 29.2 | Very low | 33 | Very low | 110 Ų | 110 | 147.3 Ų | 147.3 | 77% | 0.769 | 77% | 0.771 | S | S | * | * | | | trans | -167 | 142 | 162.2 | -82.8 | 0 | 0 | 0 | 0 | 116.4 | | |
| 668 | Q | 31.1 | Very low | 33.3 | Very low | 162 Ų | 162 | 146.4 Ų | 146.4 | 76% | 0.757 | 77% | 0.767 | S | S | * | * | | | trans | 63 | 114.2 | 151.3 | -59.7 | -174.7 | -85.2 | 0 | 0 | 121.8 | | |
| 669 | E | 36.5 | Very low | 33.2 | Very low | 154 Ų | 154 | 146.9 Ų | 146.9 | 72% | 0.72 | 77% | 0.765 | S | S | * | * | | | | 86.1 | 148.5 | 93.7 | -72.7 | 177.7 | 100.6 | 0 | 0 | 114.6 | | |
| 670 | L | 31.4 | Very low | 31.7 | Very low | 135 Ų | 135 | 147.9 Ų | 147.9 | 71% | 0.707 | 77% | 0.769 | S | S | * | * | | | cis | -154.5 | 158.7 | 16.1 | -159.3 | 73.8 | 0 | 0 | 0 | 113.9 | | |
| 671 | T | 31.3 | Very low | 31.9 | Very low | 106 Ų | 106 | 149.1 Ų | 149.1 | 65% | 0.65 | 77% | 0.772 | S | S | * | * | | | trans | 11.2 | 119.6 | 162.3 | 55.2 | 0 | 0 | 0 | 0 | 124.5 | | |
| 672 | E | 33.1 | Very low | 32.5 | Very low | 178 Ų | 178 | 146.6 Ų | 146.6 | 83% | 0.832 | 77% | 0.77 | S | S | * | * | | | | 31.7 | 127 | 100.5 | -173.9 | 176.7 | -166.3 | 0 | 0 | 121.6 | | |
| 673 | Q | 27.7 | Very low | 33.3 | Very low | 193 Ų | 193 | 145.1 Ų | 145.1 | 90% | 0.902 | 78% | 0.775 | S | S | * | * | | | trans | -164.6 | 153 | 137 | -122.5 | 178.7 | 13.5 | 0 | 0 | 114.9 | | |
| 674 | M | 31 | Very low | 33.5 | Very low | 174 Ų | 174 | 140.5 Ų | 140.5 | 86% | 0.857 | 76% | 0.764 | S | S | * | * | | | trans | -119.2 | 136.3 | 164.3 | -72.4 | 171.7 | 48.7 | 0 | 0 | 109.3 | | |
| 675 | E | 28.6 | Very low | 33.2 | Very low | 160 Ų | 160 | 139.6 Ų | 139.6 | 75% | 0.748 | 77% | 0.765 | S | S | * | * | | | trans | 177.9 | 119.5 | 130.3 | -97.8 | -154.7 | 95.2 | 0 | 0 | 114.6 | | |
| 676 | K | 32.2 | Very low | 33.4 | Very low | 163 Ų | 163 | 142.8 Ų | 142.8 | 71% | 0.709 | 76% | 0.763 | S | S | * | * | | | | 51.6 | 149.8 | 114.4 | -121.8 | 174.9 | -174.3 | 173.8 | 0 | 123.2 | | |
| 677 | Q | 30.1 | Very low | 32.4 | Very low | 156 Ų | 156 | 145.2 Ų | 145.2 | 73% | 0.729 | 77% | 0.765 | S | S | * | * | | | trans | 88.4 | 148.8 | 156.5 | -49.2 | -129.7 | 32.9 | 0 | 0 | 118.6 | | |
| 678 | H | 34.8 | Very low | 32.3 | Very low | 150 Ų | 150 | 146.7 Ų | 146.7 | 69% | 0.694 | 76% | 0.763 | S | S | * | * | | | cis | -169.8 | -172.4 | -39.4 | -111.5 | -48.4 | 0 | 0 | 0 | 110.1 | | |
| 679 | S | 26 | Very low | 32.3 | Very low | 103 Ų | 103 | 144 Ų | 144 | 72% | 0.72 | 76% | 0.762 | S | S | * | * | | | trans | 79.1 | 142.2 | 171.8 | 82.3 | 0 | 0 | 0 | 0 | 117.2 | | |
| 680 | T | 26.3 | Very low | 32.5 | Very low | 137 Ų | 137 | 142.7 Ų | 142.7 | 84% | 0.84 | 77% | 0.766 | S | S | * | * | | | cis | -154.1 | 139.3 | -8 | -0.9 | 0 | 0 | 0 | 0 | 113.1 | | |
| 681 | T | 34 | Very low | 32.3 | Very low | 129 Ų | 129 | 141.3 Ų | 141.3 | 79% | 0.791 | 77% | 0.768 | S | S | * | * | | | trans | -84 | 179.7 | 153.8 | -1.4 | 0 | 0 | 0 | 0 | 109.6 | | |
| 682 | P | 47.8 | Very low | 32 | Very low | 113 Ų | 113 | 143.5 Ų | 143.5 | 73% | 0.734 | 78% | 0.776 | S | S | * | * | | | cis | -150.8 | -152.8 | 46.2 | 47.1 | -24.2 | 0 | 0 | 0 | 112.9 | | |
| 683 | P | 49.6 | Very low | 31.8 | Very low | 127 Ų | 127 | 142.7 Ų | 142.7 | 83% | 0.825 | 78% | 0.776 | S | S | * | * | | | cis | -124.1 | -178.6 | -15.4 | 31.3 | -9.9 | 0 | 0 | 0 | 115.1 | | |
| 684 | S | 32.6 | Very low | 31.7 | Very low | 94 Ų | 94 | 138.4 Ų | 138.4 | 66% | 0.657 | 77% | 0.768 | S | S | * | * | | | trans | -124.8 | 165 | 179.4 | 170.7 | 0 | 0 | 0 | 0 | 110.5 | | |
| 685 | T | 24.6 | Very low | 31.4 | Very low | 141 Ų | 141 | 136.8 Ų | 136.8 | 87% | 0.865 | 76% | 0.763 | S | S | * | * | | | trans | -166.7 | 156.9 | 144 | -79.6 | 0 | 0 | 0 | 0 | 111.4 | | |
| 686 | Y | 34.1 | Very low | 31.3 | Very low | 200 Ų | 200 | 137.8 Ų | 137.8 | 78% | 0.784 | 77% | 0.767 | S | S | * | * | | | trans | -102.7 | 171.6 | -171.4 | -76.4 | -112.4 | 0 | 0 | 0 | 114.5 | | |
| 687 | Q | 28.6 | Very low | 31 | Very low | 164 Ų | 164 | 137.7 Ų | 137.7 | 77% | 0.766 | 77% | 0.767 | S | S | * | * | | | | 119.4 | 152.9 | 115.6 | -126.3 | -176.3 | 85.2 | 0 | 0 | 120.4 | | |
| 688 | I | 27.7 | Very low | 30.7 | Very low | 142 Ų | 142 | 137.7 Ų | 137.7 | 73% | 0.728 | 77% | 0.767 | S | S | * | * | | | trans | 86.9 | 140.8 | 157.4 | -61.3 | 153.7 | 0 | 0 | 0 | 119 | | |
| 689 | S | 31.1 | Very low | 30.5 | Very low | 106 Ų | 106 | 139 Ų | 139 | 74% | 0.741 | 77% | 0.773 | S | S | * | * | | | trans | -120.5 | 158.3 | 169.5 | -42.9 | 0 | 0 | 0 | 0 | 109.3 | | |
| 690 | P | 40.9 | Very low | 31.3 | Very low | 125 Ų | 125 | 139.9 Ų | 139.9 | 81% | 0.812 | 78% | 0.776 | S | S | * | * | | | | -153.9 | -164.8 | 97.2 | 41.7 | -22.8 | 0 | 0 | 0 | 115 | | |
| 691 | S | 27.3 | Very low | 31.3 | Very low | 106 Ų | 106 | 137.4 Ų | 137.4 | 74% | 0.741 | 77% | 0.77 | S | S | * | * | | | trans | -59.9 | 161.3 | 174.4 | -37.2 | 0 | 0 | 0 | 0 | 115.1 | | |
| 692 | D | 24.3 | Very low | 31 | Very low | 152 Ų | 152 | 137 Ų | 137 | 81% | 0.813 | 77% | 0.767 | S | S | * | * | | | | -166.8 | 174.4 | 98.3 | -129.9 | -44.9 | 0 | 0 | 0 | 114.7 | | |
| 693 | L | 28.8 | Very low | 30.2 | Very low | 161 Ų | 161 | 140.6 Ų | 140.6 | 84% | 0.843 | 77% | 0.771 | S | S | * | * | | | trans | -85.7 | 155.2 | 173.9 | -65.8 | 143.4 | 0 | 0 | 0 | 111.8 | | |
| 694 | S | 25 | Very low | 29.1 | Very low | 103 Ų | 103 | 138.8 Ų | 138.8 | 72% | 0.72 | 76% | 0.761 | S | S | * | * | | | | 176.1 | 162.6 | 124.8 | -159.5 | 0 | 0 | 0 | 0 | 114.5 | | |
| 695 | N | 25.4 | Very low | 28.8 | Very low | 141 Ų | 141 | 141.3 Ų | 141.3 | 75% | 0.754 | 77% | 0.767 | S | S | * | * | | | trans | 62 | 102.4 | 155 | -71.5 | -22.7 | 0 | 0 | 0 | 122 | | |
| 696 | Q | 26.3 | Very low | 29.1 | Very low | 180 Ų | 180 | 139.1 Ų | 139.1 | 84% | 0.841 | 76% | 0.758 | S | S | * | * | | | | -7.5 | 147 | 123.3 | -46.9 | 174.2 | 14.5 | 0 | 0 | 116.6 | | |
| 697 | K | 25.9 | Very low | 28.8 | Very low | 161 Ų | 161 | 134.6 Ų | 134.6 | 70% | 0.7 | 76% | 0.761 | S | S | * | * | | | | 169.4 | 155.4 | 93.1 | -176.3 | 162.6 | 164 | -178.7 | 0 | 113.7 | | |
| 698 | E | 24.9 | Very low | 28.9 | Very low | 156 Ų | 156 | 130.9 Ų | 130.9 | 73% | 0.729 | 76% | 0.759 | S | S | * | * | | | trans | 64.5 | 101 | 161.5 | -86.6 | 154.8 | -173.7 | 0 | 0 | 122.4 | | |
| 699 | H | 29 | Very low | 28.9 | Very low | 179 Ų | 179 | 130.7 Ų | 130.7 | 83% | 0.829 | 76% | 0.764 | S | S | * | * | | | trans | -50.7 | 154.5 | 135 | -85.3 | -64.4 | 0 | 0 | 0 | 112.1 | | |
| 700 | P | 42.9 | Very low | 28.9 | Very low | 120 Ų | 120 | 136 Ų | 136 | 78% | 0.779 | 77% | 0.769 | S | S | * | * | | | | -146.1 | 145.6 | 86.2 | 36.6 | -18.9 | 0 | 0 | 0 | 118.1 | | |
| 701 | A | 26.1 | Very low | 29.2 | Very low | 86 Ų | 86 | 135.1 Ų | 135.1 | 71% | 0.711 | 76% | 0.764 | S | S | * | * | | | trans | 42.4 | 139.2 | 140.9 | 0 | 0 | 0 | 0 | 0 | 122.9 | | |
| 702 | V | 28.8 | Very low | 29.2 | Very low | 120 Ų | 120 | 137.9 Ų | 137.9 | 73% | 0.727 | 77% | 0.769 | S | S | * | * | | | | -179.9 | 120.4 | 107 | 148.1 | 0 | 0 | 0 | 0 | 111.7 | | |
| 703 | K | 31.3 | Very low | 29.6 | Very low | 189 Ų | 189 | 136 Ų | 136 | 82% | 0.822 | 76% | 0.763 | S | S | * | * | | | trans | 58.4 | 158.1 | 155.1 | -68.3 | 173.1 | -167.1 | 174.1 | 0 | 119.1 | | |
| 704 | S | 25.7 | Very low | 30.3 | Very low | 88 Ų | 88 | 133.8 Ų | 133.8 | 62% | 0.615 | 76% | 0.758 | S | S | * | * | | | cis | -169.3 | 146.7 | -22.4 | 48.9 | 0 | 0 | 0 | 0 | 110.1 | | |
| 705 | D | 25.8 | Very low | 30.6 | Very low | 147 Ų | 147 | 133.4 Ų | 133.4 | 79% | 0.786 | 76% | 0.756 | S | S | * | * | | | trans | 63.9 | 164.8 | 156.6 | -68.9 | -57.1 | 0 | 0 | 0 | 120.9 | | |
| 706 | S | 31.1 | Very low | 31 | Very low | 96 Ų | 96 | 133.9 Ų | 133.9 | 67% | 0.671 | 75% | 0.753 | S | S | * | * | | | cis | -173.3 | 126.9 | -44.7 | -95.8 | 0 | 0 | 0 | 0 | 109.8 | | |
| 707 | A | 28.9 | Very low | 31 | Very low | 104 Ų | 104 | 130.8 Ų | 130.8 | 86% | 0.86 | 74% | 0.742 | S | S | * | * | | | trans | 60.4 | 167.7 | 162.1 | 0 | 0 | 0 | 0 | 0 | 118.4 | | |
| 708 | A | 29.3 | Very low | 31.3 | Very low | 86 Ų | 86 | 130.2 Ų | 130.2 | 71% | 0.711 | 75% | 0.747 | S | S | * | * | | | cis | -168.6 | -174.5 | -39 | 0 | 0 | 0 | 0 | 0 | 109.5 | | |
| 709 | V | 27.8 | Very low | 31.4 | Very low | 139 Ų | 139 | 126.8 Ų | 126.8 | 84% | 0.842 | 74% | 0.744 | S | S | * | * | | | trans | 80.7 | 106.8 | 157.9 | -175.8 | 0 | 0 | 0 | 0 | 118.7 | | |
| 710 | Y | 32.4 | Very low | 31.4 | Very low | 217 Ų | 217 | 123.2 Ų | 123.2 | 85% | 0.851 | 74% | 0.74 | S | S | * | * | | | trans | -60.8 | 160.3 | 153 | -72.1 | -79.7 | 0 | 0 | 0 | 111.2 | | |
| 711 | P | 46 | Very low | 30.9 | Very low | 107 Ų | 107 | 124.9 Ų | 124.9 | 70% | 0.695 | 74% | 0.741 | S | S | * | * | | | | -165.3 | -172.9 | 56.3 | 43.1 | -18.8 | 0 | 0 | 0 | 120.9 | | |
| 712 | L | 27 | Very low | 31 | Very low | 163 Ų | 163 | 127.3 Ų | 127.3 | 85% | 0.853 | 74% | 0.742 | S | S | * | * | | | trans | 90.2 | 152.3 | 139.7 | -102.8 | 141 | 0 | 0 | 0 | 122.1 | | |
| 713 | V | 34 | Very low | 31.1 | Very low | 113 Ų | 113 | 125.9 Ų | 125.9 | 69% | 0.685 | 74% | 0.738 | S | S | * | * | | | trans | -116.7 | 140.1 | -169.1 | 165 | 0 | 0 | 0 | 0 | 108.6 | | |
| 714 | P | 43.2 | Very low | 31.1 | Very low | 114 Ų | 114 | 122.1 Ų | 122.1 | 74% | 0.74 | 74% | 0.735 | S | S | * | * | | | | -123.9 | 160.5 | 115.5 | 2.5 | 20.2 | 0 | 0 | 0 | 110.6 | | |
| 715 | S | 32.2 | Very low | 31.6 | Very low | 95 Ų | 95 | 127.3 Ų | 127.3 | 66% | 0.664 | 75% | 0.747 | S | S | * | * | | | cis | 67.2 | 142.5 | 46.8 | -52.3 | 0 | 0 | 0 | 0 | 112 | | |
| 716 | Q | 31.8 | Very low | 32.4 | Very low | 151 Ų | 151 | 126.5 Ų | 126.5 | 71% | 0.706 | 75% | 0.749 | S | S | * | * | | | cis | -163.9 | 179.9 | 6.8 | -135.5 | 172.3 | -79.9 | 0 | 0 | 112 | | |
| 717 | D | 27 | Very low | 32.3 | Very low | 115 Ų | 115 | 126.4 Ų | 126.4 | 62% | 0.615 | 75% | 0.749 | S | S | * | * | | | trans | 78.2 | 138.9 | 141.4 | -70.1 | -15 | 0 | 0 | 0 | 124.8 | | |
| 718 | L | 32.8 | Very low | 32.5 | Very low | 150 Ų | 150 | 132.8 Ų | 132.8 | 79% | 0.785 | 75% | 0.752 | S | S | * | * | | | trans | 48.9 | 124.7 | 140.5 | -55.9 | 168.2 | 0 | 0 | 0 | 119.9 | | |
| 719 | A | 27.1 | Very low | 32.8 | Very low | 83 Ų | 83 | 135.8 Ų | 135.8 | 69% | 0.686 | 75% | 0.752 | S | S | * | * | | | cis | 85.6 | 149.9 | 36.7 | 0 | 0 | 0 | 0 | 0 | 115.7 | | |
| 720 | S | 28 | Very low | 33 | Very low | 105 Ų | 105 | 137 Ų | 137 | 73% | 0.734 | 75% | 0.752 | S | S | * | * | | | trans | 76.1 | 110.3 | 178.4 | -58.1 | 0 | 0 | 0 | 0 | 115.2 | | |
| 721 | L | 32.2 | Very low | 33.1 | Very low | 154 Ų | 154 | 133.3 Ų | 133.3 | 81% | 0.806 | 74% | 0.742 | S | S | * | * | | | | 83.9 | 144.7 | 81.8 | -73.6 | 162.6 | 0 | 0 | 0 | 112 | | |
| 722 | D | 27.9 | Very low | 32.6 | Very low | 137 Ų | 137 | 134.3 Ų | 134.3 | 73% | 0.733 | 74% | 0.742 | S | S | * | * | | | cis | -150.3 | 172.9 | 12.6 | -155.7 | 5.8 | 0 | 0 | 0 | 114.6 | | |
| 723 | S | 31.2 | Very low | 33 | Very low | 91 Ų | 91 | 135.2 Ų | 135.2 | 64% | 0.636 | 74% | 0.739 | S | S | * | * | | | trans | 22.4 | 129.8 | 142.2 | -159.6 | 0 | 0 | 0 | 0 | 119 | | |
| 724 | S | 32.6 | Very low | 32.9 | Very low | 109 Ų | 109 | 133.4 Ų | 133.4 | 76% | 0.762 | 74% | 0.736 | S | S | * | * | | | | -171.2 | 159.9 | 65.6 | 38.8 | 0 | 0 | 0 | 0 | 114 | | |
| 725 | K | 35.5 | Very low | 32.6 | Very low | 197 Ų | 197 | 137.1 Ų | 137.1 | 86% | 0.857 | 74% | 0.744 | S | S | * | * | | | trans | -90.6 | 163.8 | 169 | -55.8 | 178.4 | -179.2 | 176.7 | 0 | 109.8 | | |
| 726 | P | 41.6 | Very low | 32.6 | Very low | 130 Ų | 130 | 136.1 Ų | 136.1 | 84% | 0.844 | 74% | 0.741 | S | S | * | * | | | | -134.2 | 164.1 | 87.7 | 18.6 | 1.9 | 0 | 0 | 0 | 114.4 | | |
| 727 | S | 30.6 | Very low | 32.4 | Very low | 95 Ų | 95 | 139.3 Ų | 139.3 | 66% | 0.664 | 75% | 0.753 | S | S | * | * | | | trans | -93.7 | 154.6 | 169.5 | 52.5 | 0 | 0 | 0 | 0 | 111.6 | | |
| 728 | Y | 32.2 | Very low | 32.5 | Very low | 237 Ų | 237 | 137.5 Ų | 137.5 | 93% | 0.929 | 76% | 0.762 | S | S | * | * | | | trans | -145.2 | 149.5 | 140.5 | -106.6 | -75.4 | 0 | 0 | 0 | 111.5 | | |
| 729 | Q | 34.9 | Very low | 32.9 | Very low | 150 Ų | 150 | 135.6 Ų | 135.6 | 70% | 0.701 | 76% | 0.761 | S | S | * | * | | | trans | -100.4 | 157.1 | 174.9 | -62.7 | 160.2 | -103.3 | 0 | 0 | 110.1 | | |
| 730 | I | 32.9 | Very low | 33.2 | Very low | 164 Ų | 164 | 140.6 Ų | 140.6 | 84% | 0.841 | 77% | 0.77 | S | S | * | * | | | trans | -155.7 | 117.7 | 137.6 | -88 | 129.9 | 0 | 0 | 0 | 104.2 | | |
| 731 | E | 34.7 | Very low | 33.4 | Very low | 139 Ų | 139 | 144.2 Ų | 144.2 | 65% | 0.65 | 77% | 0.773 | S | S | * | * | | | | 83.9 | 140.8 | 51.8 | -139.2 | 78.1 | -124.8 | 0 | 0 | 113.8 | | |
| 732 | N | 36.1 | Very low | 33.6 | Very low | 128 Ų | 128 | 146.1 Ų | 146.1 | 68% | 0.684 | 77% | 0.774 | S | S | * | * | | | trans | 93.4 | 115.2 | 161.5 | -65.7 | -24.4 | 0 | 0 | 0 | 124.1 | | |
| 733 | F | 33.8 | Very low | 33.6 | Very low | 183 Ų | 183 | 143.1 Ų | 143.1 | 80% | 0.803 | 77% | 0.765 | S | S | * | * | | | trans | 69.4 | 93.3 | 130.4 | -80.1 | -104.3 | 0 | 0 | 0 | 123.4 | | |
| 734 | A | 32 | Very low | 33.6 | Very low | 75 Ų | 75 | 145.5 Ų | 145.5 | 62% | 0.62 | 77% | 0.77 | S | S | * | * | | | | 56.9 | 139.2 | 101.8 | 0 | 0 | 0 | 0 | 0 | 123.5 | | |
| 735 | Q | 37.7 | Very low | 33.6 | Very low | 192 Ų | 192 | 145.4 Ų | 145.4 | 90% | 0.897 | 77% | 0.765 | S | S | * | * | | | trans | 66.8 | 135.2 | 146.7 | -76.9 | 176.2 | -29.8 | 0 | 0 | 118.1 | | |
| 736 | A | 31.5 | Very low | 33.5 | Very low | 74 Ų | 74 | 143.8 Ų | 143.8 | 61% | 0.612 | 76% | 0.76 | S | S | * | * | | | cis | -178.1 | -169.9 | 15.4 | 0 | 0 | 0 | 0 | 0 | 109.7 | | |
| 737 | F | 29.1 | Very low | 32.9 | Very low | 218 Ų | 218 | 140.6 Ų | 140.6 | 96% | 0.956 | 75% | 0.751 | S | S | * | * | | | trans | 68.2 | 157 | 169.4 | -67.1 | -80 | 0 | 0 | 0 | 118.6 | | |
| 738 | G | 27.2 | Very low | 32.9 | Very low | 77 Ų | 77 | 143.6 Ų | 143.6 | 79% | 0.794 | 76% | 0.758 | S | S | * | * | | | trans | 136.3 | 36.9 | 164.7 | 0 | 0 | 0 | 0 | 0 | 119 | Q740 | G738-Q740 PolarHBondContact O-N 3.21Š|
| 739 | S | 42.1 | Very low | 32.7 | Very low | 110 Ų | 110 | 137 Ų | 137 | 77% | 0.769 | 75% | 0.746 | S | S | * | * | | | trans | -78.6 | 115.7 | 171.8 | 56.4 | 0 | 0 | 0 | 0 | 112.4 | | |
| 740 | Q | 34 | Very low | 32.3 | Very low | 187 Ų | 187 | 139.6 Ų | 139.6 | 87% | 0.874 | 75% | 0.751 | S | S | * | * | | | trans | -137.5 | 131.1 | 152.1 | -64.6 | -166.8 | 14.1 | 0 | 0 | 108.4 | G738 | G738-Q740 PolarHBondContact O-N 3.21Š|
| 741 | F | 31.1 | Very low | 32 | Very low | 182 Ų | 182 | 135.9 Ų | 135.9 | 80% | 0.798 | 74% | 0.74 | S | S | * | * | | | | 73.7 | 92.6 | 51.7 | -88.2 | -77 | 0 | 0 | 0 | 115.7 | | |
| 742 | K | 36 | Very low | 32.1 | Very low | 193 Ų | 193 | 134.7 Ų | 134.7 | 84% | 0.839 | 74% | 0.742 | S | S | * | * | | | | -165.1 | 124.1 | 129.2 | -98.8 | 157.8 | -177.3 | -177.8 | 0 | 105.1 | | |
| 743 | S | 29.8 | Very low | 31.6 | Very low | 75 Ų | 75 | 138.2 Ų | 138.2 | 52% | 0.524 | 76% | 0.755 | S | S | . | * | | | | 61.9 | 134.9 | 50.1 | 101.3 | 0 | 0 | 0 | 0 | 110.9 | | |
| 744 | D | 30.9 | Very low | 31.7 | Very low | 141 Ų | 141 | 135.2 Ų | 135.2 | 75% | 0.754 | 76% | 0.756 | S | S | * | * | | | cis | -116.5 | 152.1 | 24.9 | -65.5 | -39.2 | 0 | 0 | 0 | 112.3 | | |
| 745 | V | 32.3 | Very low | 31.8 | Very low | 107 Ų | 107 | 135.7 Ų | 135.7 | 65% | 0.648 | 77% | 0.769 | S | S | * | * | | | cis | 70.5 | 124.1 | 46.9 | 179.6 | 0 | 0 | 0 | 0 | 110.6 | | |
| 746 | H | 32.5 | Very low | 31.3 | Very low | 163 Ų | 163 | 130.3 Ų | 130.3 | 76% | 0.755 | 77% | 0.765 | S | S | * | * | | | cis | -122.2 | 173.1 | 1.9 | -111 | -45 | 0 | 0 | 0 | 110.5 | | |
| 747 | G | 28.4 | Very low | 31.2 | Very low | 63 Ų | 63 | 135.5 Ų | 135.5 | 65% | 0.649 | 78% | 0.777 | S | S | * | * | | | | 75.6 | 136.3 | 50.9 | 0 | 0 | 0 | 0 | 0 | 109.4 | | |
| 748 | L | 31.8 | Very low | 31.3 | Very low | 157 Ų | 157 | 130 Ų | 130 | 82% | 0.822 | 76% | 0.761 | S | S | * | * | | | cis | -160.2 | 174.9 | 27.6 | -74.3 | 169.3 | 0 | 0 | 0 | 107 | | |
| 749 | S | 27.3 | Very low | 31.3 | Very low | 98 Ų | 98 | 132.5 Ų | 132.5 | 69% | 0.685 | 76% | 0.756 | S | S | * | * | | | cis | -171.8 | 131 | -13 | 45.1 | 0 | 0 | 0 | 0 | 107.5 | | |
| 750 | Y | 27.1 | Very low | 30.7 | Very low | 205 Ų | 205 | 134.5 Ų | 134.5 | 80% | 0.804 | 75% | 0.752 | S | S | * | * | | | | 89.2 | 161.2 | 106.8 | -167.7 | -102.8 | 0 | 0 | 0 | 116.5 | | |
| 751 | S | 25.6 | Very low | 30.4 | Very low | 87 Ų | 87 | 136.3 Ų | 136.3 | 61% | 0.608 | 75% | 0.751 | S | S | * | * | | | trans | 62.2 | 134.5 | -172.4 | -64.6 | 0 | 0 | 0 | 0 | 116.9 | | |
| 752 | T | 38 | Very low | 30.4 | Very low | 113 Ų | 113 | 135.2 Ų | 135.2 | 69% | 0.693 | 75% | 0.752 | S | S | * | * | | | cis | 87.5 | 106.2 | 17.1 | 77.2 | 0 | 0 | 0 | 0 | 117.9 | | |
| 753 | E | 26.3 | Very low | 30 | Very low | 202 Ų | 202 | 137.6 Ų | 137.6 | 94% | 0.944 | 76% | 0.756 | S | S | * | * | | | trans | -165.5 | -176.9 | 141 | 57.2 | -168.6 | 136.9 | 0 | 0 | 111.2 | | |
| 754 | S | 35.3 | Very low | 30.2 | Very low | 120 Ų | 120 | 139.2 Ų | 139.2 | 84% | 0.839 | 76% | 0.763 | S | S | * | * | | | trans | -156.5 | 148.2 | -160.5 | 61.7 | 0 | 0 | 0 | 0 | 116.2 | | |
| 755 | G | 33.6 | Very low | 30.7 | Very low | 86 Ų | 86 | 138 Ų | 138 | 89% | 0.887 | 76% | 0.763 | S | S | * | * | | | trans | 103.7 | 145.5 | 151.6 | 0 | 0 | 0 | 0 | 0 | 117.3 | | |
| 756 | G | 28.3 | Very low | 30.4 | Very low | 78 Ų | 78 | 138.5 Ų | 138.5 | 80% | 0.804 | 77% | 0.766 | S | S | * | * | | | trans | 172.1 | 138.5 | 176.5 | 0 | 0 | 0 | 0 | 0 | 112.6 | | |
| 757 | E | 27.9 | Very low | 30.6 | Very low | 184 Ų | 184 | 135.9 Ų | 135.9 | 86% | 0.86 | 77% | 0.766 | S | S | * | * | | | trans | -160 | 168.2 | -163.6 | -131 | 174 | 91.8 | 0 | 0 | 109.1 | | |
| 758 | V | 31.1 | Very low | 30.6 | Very low | 103 Ų | 103 | 140.2 Ų | 140.2 | 62% | 0.624 | 77% | 0.774 | S | S | * | * | | | cis | -148.6 | 162.9 | 16.3 | -157.7 | 0 | 0 | 0 | 0 | 110.3 | | |
| 759 | D | 27.7 | Very low | 30.4 | Very low | 129 Ų | 129 | 141.5 Ų | 141.5 | 69% | 0.69 | 77% | 0.773 | S | S | * | * | | | trans | 70.2 | 155.9 | 152 | -102.8 | -50 | 0 | 0 | 0 | 118.5 | | |
| 760 | H | 30.7 | Very low | 30.6 | Very low | 151 Ų | 151 | 141.9 Ų | 141.9 | 70% | 0.699 | 78% | 0.776 | S | S | * | * | | | cis | -160.1 | 171 | 32.5 | -114.2 | -16.4 | 0 | 0 | 0 | 114.3 | | |
| 761 | R | 27.2 | Very low | 30.7 | Very low | 225 Ų | 225 | 135.6 Ų | 135.6 | 85% | 0.849 | 77% | 0.774 | S | S | * | * | | | trans | 75.9 | 82.1 | 156.3 | -76.5 | -178.2 | 172.5 | 132.8 | 1.2 | 122.2 | | |
| 762 | I | 30.4 | Very low | 31 | Very low | 159 Ų | 159 | 142 Ų | 142 | 82% | 0.815 | 79% | 0.786 | S | S | * | * | | | | 15.1 | 128.7 | 115.2 | -55.4 | 162.4 | 0 | 0 | 0 | 118.5 | | |
| 763 | R | 27.6 | Very low | 30.5 | Very low | 243 Ų | 243 | 140.8 Ų | 140.8 | 92% | 0.917 | 78% | 0.782 | S | S | * | * | | | | -154.6 | 123.7 | 128.6 | -156.7 | 168.1 | -171 | 165.2 | 3.4 | 113.5 | | |
| 764 | T | 33.8 | Very low | 30.7 | Very low | 109 Ų | 109 | 138 Ų | 138 | 67% | 0.669 | 77% | 0.773 | S | S | * | * | | | trans | -106.4 | 161.5 | 165.8 | 46.9 | 0 | 0 | 0 | 0 | 110.7 | | |
| 765 | P | 42 | Very low | 30.5 | Very low | 116 Ų | 116 | 139.2 Ų | 139.2 | 75% | 0.753 | 77% | 0.77 | S | S | * | * | | | | -129.4 | 149.1 | 108.9 | 39.7 | -32.2 | 0 | 0 | 0 | 110.9 | | |
| 766 | V | 25.9 | Very low | 30.6 | Very low | 118 Ų | 118 | 140.4 Ų | 140.4 | 72% | 0.715 | 76% | 0.764 | S | S | * | * | | | | 60.6 | 85.8 | 59.5 | -173.8 | 0 | 0 | 0 | 0 | 109.5 | | |
| 767 | S | 36.1 | Very low | 30.6 | Very low | 107 Ų | 107 | 143.7 Ų | 143.7 | 75% | 0.748 | 76% | 0.763 | S | S | * | * | | | | 67.2 | 123.1 | 77.8 | -62.5 | 0 | 0 | 0 | 0 | 113.8 | | |
| 768 | D | 28.4 | Very low | 31 | Very low | 154 Ų | 154 | 140.4 Ų | 140.4 | 82% | 0.824 | 76% | 0.756 | S | S | * | * | | | trans | -157.9 | 169.4 | 144.1 | -116.2 | -31.4 | 0 | 0 | 0 | 114.7 | | |
| 769 | F | 28.5 | Very low | 30.8 | Very low | 185 Ų | 185 | 143 Ų | 143 | 81% | 0.811 | 77% | 0.766 | S | S | * | * | | | trans | -62.1 | 144 | -165.9 | -82.4 | -117.6 | 0 | 0 | 0 | 115.1 | | |
| 770 | S | 30.3 | Very low | 31.1 | Very low | 105 Ų | 105 | 144.6 Ų | 144.6 | 73% | 0.734 | 77% | 0.769 | S | S | * | * | | | | 90.1 | 127.4 | 57.3 | -163.5 | 0 | 0 | 0 | 0 | 113.9 | | |
| 771 | G | 29.5 | Very low | 31.7 | Very low | 74 Ų | 74 | 143.5 Ų | 143.5 | 76% | 0.763 | 78% | 0.775 | S | S | * | * | | | trans | 178.7 | 121.3 | 179.9 | 0 | 0 | 0 | 0 | 0 | 116.2 | | |
| 772 | Y | 32.1 | Very low | 31.9 | Very low | 220 Ų | 220 | 138.4 Ų | 138.4 | 86% | 0.863 | 77% | 0.769 | S | S | * | * | | | trans | -80.4 | 173 | 176.1 | -66.4 | -92.1 | 0 | 0 | 0 | 112 | | |
| 773 | S | 28.8 | Very low | 31.9 | Very low | 89 Ų | 89 | 135.4 Ų | 135.4 | 62% | 0.622 | 76% | 0.763 | S | S | * | * | | | cis | -165.8 | 159.1 | -1.3 | -123.2 | 0 | 0 | 0 | 0 | 112.7 | | |
| 774 | L | 30.6 | Very low | 32.1 | Very low | 142 Ų | 142 | 130.6 Ų | 130.6 | 74% | 0.743 | 76% | 0.76 | S | S | * | * | | | trans | 48.5 | 134.4 | 142.7 | -60.1 | 168.9 | 0 | 0 | 0 | 124.5 | | |
| 775 | L | 31.1 | Very low | 31.8 | Very low | 147 Ų | 147 | 129.2 Ų | 129.2 | 77% | 0.77 | 77% | 0.767 | S | S | * | * | | | | 34.6 | 144.5 | 129.1 | -47.9 | 178.1 | 0 | 0 | 0 | 120.6 | | |
| 776 | S | 34.2 | Very low | 31.3 | Very low | 110 Ų | 110 | 129.3 Ų | 129.3 | 77% | 0.769 | 77% | 0.771 | S | S | * | * | | | | -169.5 | -179 | 57.3 | -54 | 0 | 0 | 0 | 0 | 115.5 | | |
| 777 | D | 28.2 | Very low | 31.6 | Very low | 147 Ų | 147 | 133.6 Ų | 133.6 | 79% | 0.786 | 78% | 0.78 | S | S | * | * | | | trans | -51.6 | 139.7 | 178.8 | -65.6 | -79.1 | 0 | 0 | 0 | 118.3 | | |
| 778 | V | 36.5 | Very low | 31.6 | Very low | 116 Ų | 116 | 135 Ų | 135 | 70% | 0.703 | 78% | 0.784 | S | S | * | * | | | | 78.5 | 126.1 | 96.7 | 177.9 | 0 | 0 | 0 | 0 | 117.3 | | |
| 779 | N | 28.3 | Very low | 32 | Very low | 158 Ų | 158 | 133.7 Ų | 133.7 | 85% | 0.845 | 78% | 0.784 | S | S | * | * | | | | -169.3 | 158.6 | 125.5 | -107.9 | -66.1 | 0 | 0 | 0 | 114.8 | | |
| 780 | E | 33.8 | Very low | 32.1 | Very low | 161 Ų | 161 | 131 Ų | 131 | 75% | 0.752 | 78% | 0.783 | S | S | * | * | | | trans | -96.1 | 171.9 | 170.6 | -75.5 | -157.4 | 133.8 | 0 | 0 | 112.2 | | |
| 781 | P | 41.6 | Very low | 32.1 | Very low | 128 Ų | 128 | 130.5 Ų | 130.5 | 83% | 0.831 | 78% | 0.78 | S | S | * | * | | | trans | -128.2 | 136.6 | 132.4 | 36.3 | -28.4 | 0 | 0 | 0 | 114.6 | | |
| 782 | V | 31.5 | Very low | 32.2 | Very low | 118 Ų | 118 | 134.8 Ų | 134.8 | 72% | 0.715 | 78% | 0.78 | S | S | * | * | | | trans | -75.4 | 141.7 | 169 | 170.1 | 0 | 0 | 0 | 0 | 108 | | |
| 783 | S | 30.8 | Very low | 32.3 | Very low | 97 Ų | 97 | 129 Ų | 129 | 68% | 0.678 | 77% | 0.772 | S | S | * | * | | | | -175.1 | 176.3 | 62.2 | -157.1 | 0 | 0 | 0 | 0 | 115.7 | | |
| 784 | T | 31.6 | Very low | 32.3 | Very low | 141 Ų | 141 | 134.2 Ų | 134.2 | 87% | 0.865 | 78% | 0.779 | S | S | * | * | | | trans | 78.3 | 149.1 | 164.1 | 75.7 | 0 | 0 | 0 | 0 | 119.2 | | |
| 785 | G | 27.6 | Very low | 32.6 | Very low | 80 Ų | 80 | 141.4 Ų | 141.4 | 83% | 0.825 | 80% | 0.796 | S | S | * | * | | | trans | 121 | 65.9 | 168.8 | 0 | 0 | 0 | 0 | 0 | 116.4 | | |
| 786 | S | 32.2 | Very low | 32.6 | Very low | 119 Ų | 119 | 141.1 Ų | 141.1 | 83% | 0.832 | 80% | 0.798 | S | S | * | * | | | trans | -80.4 | 128.9 | 174.3 | 52.3 | 0 | 0 | 0 | 0 | 113 | | |
| 787 | K | 32.7 | Very low | 32.6 | Very low | 208 Ų | 208 | 142.7 Ų | 142.7 | 90% | 0.904 | 80% | 0.799 | S | S | * | * | | | trans | -166.8 | 120.9 | 157.4 | -103.5 | 142 | -172.5 | 173.8 | 0 | 110.8 | | |
| 788 | T | 35.6 | Very low | 32.8 | Very low | 135 Ų | 135 | 142.5 Ų | 142.5 | 83% | 0.828 | 80% | 0.8 | S | S | * | * | | | trans | -77.1 | 154.9 | 163.7 | 45 | 0 | 0 | 0 | 0 | 110.2 | | |
| 789 | P | 36.2 | Very low | 32.6 | Very low | 128 Ų | 128 | 144.1 Ų | 144.1 | 83% | 0.831 | 81% | 0.805 | S | S | * | * | | | | -131.8 | 167.7 | 121 | 37.6 | -31 | 0 | 0 | 0 | 113.8 | | |
| 790 | T | 31.5 | Very low | 32.9 | Very low | 127 Ų | 127 | 143.2 Ų | 143.2 | 78% | 0.779 | 80% | 0.803 | S | S | * | * | | | trans | -91.7 | 153.2 | -171 | -49.2 | 0 | 0 | 0 | 0 | 112.8 | | |
| 791 | S | 30.3 | Very low | 32.8 | Very low | 95 Ų | 95 | 142 Ų | 142 | 66% | 0.664 | 81% | 0.806 | S | S | * | * | | | trans | 74.7 | 164.3 | 166.2 | 85.6 | 0 | 0 | 0 | 0 | 115.4 | | |
| 792 | Q | 30.1 | Very low | 32.2 | Very low | 165 Ų | 165 | 143 Ų | 143 | 77% | 0.771 | 81% | 0.805 | S | S | * | * | | | cis | -150 | 157.7 | 11.7 | -150.8 | 157.9 | 105.3 | 0 | 0 | 112.3 | | |
| 793 | S | 34.3 | Very low | 32.2 | Very low | 99 Ų | 99 | 144.9 Ų | 144.9 | 69% | 0.692 | 81% | 0.811 | S | S | * | * | | | trans | -91.2 | 132.4 | 174.4 | 55.7 | 0 | 0 | 0 | 0 | 112.4 | | |
| 794 | Y | 29.6 | Very low | 32.3 | Very low | 198 Ų | 198 | 148.9 Ų | 148.9 | 78% | 0.776 | 82% | 0.823 | S | S | * | * | | | trans | 179.4 | 144.3 | 154.2 | -91.4 | -63.7 | 0 | 0 | 0 | 107.8 | | |
| 795 | R | 36.3 | Very low | 32.4 | Very low | 292 Ų | 292 | 149.6 Ų | 149.6 | 100% | 1.102 | 82% | 0.819 | S | S | * | * | | | cis | -153.2 | 0 | -14.8 | -156.5 | 178.4 | -159.8 | -174.8 | 7 | 109.3 | | |