| 1 | S | 38.6 | Very low | 45.9 | Very low | 184 Ų | 184 | 137.9 Ų | 137.9 | 100% | 1.287 | 86% | 0.862 | S | S | * | * | | | | 0 | 130.8 | 0 | -147 | 0 | 0 | 0 | 0 | 108.5 | | |
| 2 | S | 42 | Very low | 45.7 | Very low | 113 Ų | 113 | 133.7 Ų | 133.7 | 79% | 0.79 | 85% | 0.85 | S | S | * | * | | | trans | -84.4 | 162.5 | -153.2 | -62.2 | 0 | 0 | 0 | 0 | 116.2 | | |
| 3 | S | 41.6 | Very low | 45.4 | Very low | 117 Ų | 117 | 142.2 Ų | 142.2 | 82% | 0.818 | 86% | 0.856 | S | S | * | * | | | trans | 94.1 | 94.5 | 145.4 | -55.2 | 0 | 0 | 0 | 0 | 117.4 | | |
| 4 | R | 46.1 | Very low | 45.3 | Very low | 251 Ų | 251 | 140.2 Ų | 140.2 | 95% | 0.947 | 85% | 0.852 | S | S | * | * | | | trans | -60.3 | 126.1 | 167.6 | -73.6 | 172.2 | 163.1 | -174.2 | -6.3 | 111.4 | | |
| 5 | L | 48 | Very low | 45.3 | Very low | 164 Ų | 164 | 138.3 Ų | 138.3 | 86% | 0.859 | 84% | 0.843 | S | S | * | * | | | trans | -68.3 | 136.2 | 155.1 | -75.1 | 156.2 | 0 | 0 | 0 | 109.4 | | |
| 6 | A | 52 | Low | 45.1 | Very low | 86 Ų | 86 | 140.3 Ų | 140.3 | 71% | 0.711 | 85% | 0.846 | S | S | * | * | | | trans | -178.7 | 109.9 | 130.7 | 0 | 0 | 0 | 0 | 0 | 109.9 | | |
| 7 | L | 47.2 | Very low | 44.8 | Very low | 172 Ų | 172 | 136.3 Ų | 136.3 | 90% | 0.901 | 84% | 0.84 | S | S | * | * | | | trans | -55.5 | 136.1 | 155.5 | -77 | 105.6 | 0 | 0 | 0 | 109.1 | | |
| 8 | V | 51.2 | Low | 45 | Very low | 136 Ų | 136 | 134.3 Ų | 134.3 | 82% | 0.824 | 84% | 0.84 | S | S | * | * | | | trans | -127.4 | 112.6 | 163.5 | -178 | 0 | 0 | 0 | 0 | 108.1 | | |
| 9 | A | 46.3 | Very low | 45.3 | Very low | 92 Ų | 92 | 133.2 Ų | 133.2 | 76% | 0.76 | 83% | 0.834 | S | S | * | * | | | trans | -72.9 | 158.5 | 172.9 | 0 | 0 | 0 | 0 | 0 | 111.4 | | |
| 10 | G | 40.8 | Very low | 45.3 | Very low | 72 Ų | 72 | 138.7 Ų | 138.7 | 74% | 0.742 | 84% | 0.839 | S | S | * | * | | | trans | -63 | -167.4 | 171.8 | 0 | 0 | 0 | 0 | 0 | 113.7 | | |
| 11 | P | 50.7 | Low | 45.9 | Very low | 130 Ų | 130 | 136.6 Ų | 136.6 | 84% | 0.844 | 83% | 0.828 | S | S | * | * | | | cis | -145.6 | -170.4 | 31.3 | 37.2 | -13.7 | 0 | 0 | 0 | 116.1 | | |
| 12 | A | 43.6 | Very low | 46.4 | Very low | 87 Ų | 87 | 137.1 Ų | 137.1 | 72% | 0.719 | 81% | 0.81 | S | S | * | * | | | trans | 95.8 | 107.9 | 147.8 | 0 | 0 | 0 | 0 | 0 | 120.4 | | |
| 13 | R | 42.5 | Very low | 46.3 | Very low | 245 Ų | 245 | 134.8 Ų | 134.8 | 93% | 0.925 | 80% | 0.803 | S | S | * | * | | | | 167.6 | 132.7 | 101.2 | -89.7 | 173.3 | 172.3 | 174.1 | -2.9 | 112.2 | | |
| 14 | S | 43.6 | Very low | 47 | Very low | 114 Ų | 114 | 136 Ų | 136 | 80% | 0.797 | 81% | 0.806 | S | S | * | * | | | trans | -65.8 | 172.9 | -179.7 | -54.1 | 0 | 0 | 0 | 0 | 115.1 | | |
| 15 | P | 44.7 | Very low | 47.2 | Very low | 111 Ų | 111 | 129.1 Ų | 129.1 | 72% | 0.721 | 80% | 0.797 | S | S | * | * | | | | -135.7 | 131 | 115.2 | 31.9 | -17.5 | 0 | 0 | 0 | 114 | | |
| 16 | L | 42.8 | Very low | 47.3 | Very low | 171 Ų | 171 | 131.4 Ų | 131.4 | 90% | 0.895 | 79% | 0.794 | S | S | * | * | | | | 56.4 | 121.6 | 127.6 | -59.9 | 158 | 0 | 0 | 0 | 119.4 | | |
| 17 | G | 39.9 | Very low | 47.4 | Very low | 72 Ų | 72 | 139 Ų | 139 | 74% | 0.742 | 80% | 0.804 | S | S | * | * | | | trans | 115.8 | 76.3 | 134.4 | 0 | 0 | 0 | 0 | 0 | 118.2 | | |
| 18 | A | 49 | Very low | 47.8 | Very low | 101 Ų | 101 | 132.3 Ų | 132.3 | 84% | 0.835 | 78% | 0.777 | S | S | * | * | | | trans | 60.4 | 163.4 | 130.6 | 0 | 0 | 0 | 0 | 0 | 120.1 | | |
| 19 | P | 50.7 | Low | 48 | Very low | 113 Ų | 113 | 134.9 Ų | 134.9 | 73% | 0.734 | 77% | 0.772 | S | S | * | * | | | trans | -89 | 159 | -151.1 | 36.7 | -34.7 | 0 | 0 | 0 | 114.1 | | |
| 20 | W | 44.1 | Very low | 48.3 | Very low | 243 Ų | 243 | 141.8 Ų | 141.8 | 92% | 0.92 | 78% | 0.778 | S | S | * | * | | | trans | -14.6 | 155.1 | 157 | -60.7 | 77 | 0 | 0 | 0 | 115.9 | | |
| 21 | P | 58.8 | Low | 48.8 | Very low | 95 Ų | 95 | 143.4 Ų | 143.4 | 62% | 0.617 | 79% | 0.785 | S | S | * | * | | | cis | -157.6 | 119.1 | 25.2 | 33.7 | -7.1 | 0 | 0 | 0 | 116 | | |
| 22 | H | 48.8 | Very low | 49.1 | Very low | 194 Ų | 194 | 148 Ų | 148 | 90% | 0.898 | 79% | 0.785 | S | S | * | * | | | trans | -131.6 | 107 | 164.3 | -53.6 | -43.8 | 0 | 0 | 0 | 107.9 | | |
| 23 | G | 40.7 | Very low | 49.4 | Very low | 64 Ų | 64 | 148.5 Ų | 148.5 | 66% | 0.66 | 79% | 0.79 | S | S | * | * | | | | 97.2 | 91.2 | 77.9 | 0 | 0 | 0 | 0 | 0 | 108.3 | | |
| 24 | T | 54.6 | Low | 49.7 | Very low | 144 Ų | 144 | 141.8 Ų | 141.8 | 88% | 0.883 | 79% | 0.786 | S | S | * | * | | | trans | 75 | 120.3 | 152.9 | 68.4 | 0 | 0 | 0 | 0 | 120.6 | | |
| 25 | S | 50.2 | Low | 49.8 | Very low | 106 Ų | 106 | 139.9 Ų | 139.9 | 74% | 0.741 | 79% | 0.785 | S | S | * | * | | | trans | 66.3 | 88.6 | 140.9 | -154.7 | 0 | 0 | 0 | 0 | 119.5 | | |
| 26 | R | 50.9 | Low | 49.5 | Very low | 211 Ų | 211 | 142.7 Ų | 142.7 | 80% | 0.796 | 79% | 0.793 | S | S | * | * | | | trans | -132.4 | 57.8 | 140.4 | -112.3 | -178.7 | -79.8 | -135.9 | -0.9 | 111.1 | G28 | R26-G28 PolarHBondContact O-N 3.19Š|
| 27 | R | 54.1 | Low | 49.5 | Very low | 246 Ų | 246 | 143.7 Ų | 143.7 | 93% | 0.928 | 79% | 0.793 | S | S | * | * | | | trans | -61.9 | 1.4 | 145.9 | -73.4 | -176.6 | -174.6 | -101.1 | 2.2 | 112.1 | | |
| 28 | G | 55.3 | Low | 49.5 | Very low | 32 Ų | 32 | 143.7 Ų | 143.7 | 33% | 0.33 | 79% | 0.792 | S | S | . | * | S | Bend | trans | -90.4 | 115.3 | 168.4 | 0 | 0 | 0 | 0 | 0 | 109.4 | R26 | R26-G28 PolarHBondContact O-N 3.19Š|
| 29 | R | 56.7 | Low | 49.4 | Very low | 190 Ų | 190 | 150.4 Ų | 150.4 | 72% | 0.717 | 80% | 0.796 | S | S | * | * | S | Bend | trans | 91.4 | 97.5 | 155.6 | -50.3 | -166.3 | -71 | -101 | 9 | 114.4 | | |
| 30 | W | 50.9 | Low | 49.1 | Very low | 236 Ų | 236 | 150.8 Ų | 150.8 | 89% | 0.894 | 80% | 0.801 | S | S | * | * | S | Bend | trans | 91.1 | 10.9 | 152.1 | -44.2 | 108.2 | 0 | 0 | 0 | 120.4 | | |
| 31 | A | 52.1 | Low | 49.3 | Very low | 107 Ų | 107 | 149.8 Ų | 149.8 | 88% | 0.884 | 80% | 0.797 | S | S | * | * | | | trans | -107.5 | 24.2 | 157.8 | 0 | 0 | 0 | 0 | 0 | 112.4 | | |
| 32 | R | 56.5 | Low | 48.8 | Very low | 226 Ų | 226 | 151 Ų | 151 | 85% | 0.853 | 81% | 0.805 | S | S | * | * | S | Bend | trans | -91.7 | 128.6 | 152.4 | -71.7 | -169 | -172.6 | -173.9 | 2.9 | 105.7 | | |
| 33 | A | 51.3 | Low | 49 | Very low | 98 Ų | 98 | 151.4 Ų | 151.4 | 81% | 0.81 | 80% | 0.799 | S | S | * | * | S | Bend | trans | 91.7 | 114 | 179.2 | 0 | 0 | 0 | 0 | 0 | 115.9 | | |
| 34 | A | 47.2 | Very low | 49.5 | Very low | 104 Ų | 104 | 154.4 Ų | 154.4 | 86% | 0.86 | 81% | 0.807 | S | S | * | * | | | trans | 73.5 | 72 | 153.1 | 0 | 0 | 0 | 0 | 0 | 118 | | |
| 35 | G | 45.9 | Very low | 49.6 | Very low | 74 Ų | 74 | 152.9 Ų | 152.9 | 76% | 0.763 | 80% | 0.797 | S | S | * | * | | | | 76.6 | 95.8 | 110.4 | 0 | 0 | 0 | 0 | 0 | 117 | | |
| 36 | L | 39.8 | Very low | 49.5 | Very low | 170 Ų | 170 | 156.8 Ų | 156.8 | 89% | 0.89 | 80% | 0.801 | S | S | * | * | | | trans | -146 | 107.9 | 144.1 | -96.1 | 160.3 | 0 | 0 | 0 | 107.3 | | |
| 37 | H | 41.4 | Very low | 49.7 | Very low | 192 Ų | 192 | 152.8 Ų | 152.8 | 89% | 0.889 | 80% | 0.804 | S | S | * | * | | | trans | 14.2 | 118.6 | 156.4 | -79.8 | -103.9 | 0 | 0 | 0 | 118.2 | | |
| 38 | G | 39.5 | Very low | 49.3 | Very low | 71 Ų | 71 | 142.9 Ų | 142.9 | 73% | 0.732 | 78% | 0.778 | S | S | * | * | | | trans | 159.5 | 90.8 | 154.9 | 0 | 0 | 0 | 0 | 0 | 115.5 | | |
| 39 | R | 48 | Very low | 49.2 | Very low | 243 Ų | 243 | 151.3 Ų | 151.3 | 92% | 0.917 | 80% | 0.8 | S | S | * | * | | | trans | 58.8 | 132.9 | 147.9 | -63.9 | -178.2 | 172.8 | 179.5 | -2.2 | 119 | | |
| 40 | S | 45.2 | Very low | 48.9 | Very low | 120 Ų | 120 | 150.1 Ų | 150.1 | 84% | 0.839 | 81% | 0.807 | S | S | * | * | | | trans | 82.8 | 111.9 | 163.7 | 79.6 | 0 | 0 | 0 | 0 | 117 | | |
| 41 | R | 46.8 | Very low | 49 | Very low | 222 Ų | 222 | 145 Ų | 145 | 84% | 0.838 | 79% | 0.793 | S | S | * | * | | | trans | -77.1 | 152.8 | 174.2 | -61.7 | 173.3 | 173.8 | 171.2 | -3.4 | 109.5 | | |
| 42 | P | 48.1 | Very low | 48.8 | Very low | 122 Ų | 122 | 144.2 Ų | 144.2 | 79% | 0.792 | 79% | 0.786 | S | S | * | * | | | | -120.2 | 130.8 | 118.8 | 32.1 | -28.1 | 0 | 0 | 0 | 110.5 | | |
| 43 | R | 54.3 | Low | 48.3 | Very low | 202 Ų | 202 | 145.1 Ų | 145.1 | 76% | 0.762 | 79% | 0.79 | S | S | * | * | | | trans | -57.1 | 130.9 | 173.2 | -76.7 | 176.7 | 143 | 142.2 | -6.1 | 109.8 | T45 | R43-T45 VanDerWaalsContact C-N 3.32Å; R43-T45 VanDerWaalsContact O-N 3.14Å; R43-T45 PolarHBondContact O-N 2.96Å |
| 44 | P | 51.3 | Low | 48 | Very low | 127 Ų | 127 | 143.5 Ų | 143.5 | 83% | 0.825 | 78% | 0.783 | S | S | * | * | | | trans | -76.6 | 93.6 | 152.2 | 29.9 | -25.6 | 0 | 0 | 0 | 106.8 | F46 | P44-F46 VanDerWaalsContact C-N 3.28Å; P44-F46 PolarHBondContact O-N 3.14Å |
| 45 | T | 56.7 | Low | 48.1 | Very low | 111 Ų | 111 | 144.1 Ų | 144.1 | 68% | 0.681 | 78% | 0.781 | S | S | * | * | | | trans | -62.2 | 98.7 | 157.1 | 29.4 | 0 | 0 | 0 | 0 | 106.7 | R43 C47 | R43-T45 VanDerWaalsContact C-N 3.32Å; R43-T45 VanDerWaalsContact O-N 3.14Å; R43-T45 PolarHBondContact O-N 2.96Å; T45-C47 VanDerWaalsContact C-N 3.3Å; T45-C47 PolarHBondContact O-N 2.99Å |
| 46 | F | 47.7 | Very low | 48.5 | Very low | 189 Ų | 189 | 146.8 Ų | 146.8 | 83% | 0.829 | 79% | 0.785 | S | S | * | * | | | trans | -65.7 | 95.4 | 165.2 | -173.1 | -98.9 | 0 | 0 | 0 | 107.2 | P44 G48 | P44-F46 VanDerWaalsContact C-N 3.28Å; P44-F46 PolarHBondContact O-N 3.14Å; F46-G48 PolarHBondContact O-N 2.98Å |
| 47 | C | 54.6 | Low | 48.9 | Very low | 127 Ų | 127 | 141.7 Ų | 141.7 | 86% | 0.858 | 77% | 0.774 | S | S | * | * | | | trans | -77.2 | 64.8 | 165.8 | -72.6 | 0 | 0 | 0 | 0 | 109 | T45 | T45-C47 VanDerWaalsContact C-N 3.3Å; T45-C47 PolarHBondContact O-N 2.99Å |
| 48 | G | 45.2 | Very low | 49 | Very low | 37 Ų | 37 | 141.1 Ų | 141.1 | 38% | 0.381 | 77% | 0.771 | S | S | . | * | | | trans | -92.9 | 98.6 | 162.4 | 0 | 0 | 0 | 0 | 0 | 108.3 | F46 L50 | F46-G48 PolarHBondContact O-N 2.98Å; G48-L50 VanDerWaalsContact C-N 3.32Å; G48-L50 PolarHBondContact O-N 3.41Å |
| 49 | R | 53.1 | Low | 49.6 | Very low | 210 Ų | 210 | 144 Ų | 144 | 79% | 0.792 | 78% | 0.777 | S | S | * | * | | | trans | -69.2 | 91.7 | 166.7 | 173.8 | 178.6 | -98.7 | -129.4 | 10.3 | 107.6 | E51 | R49-E51 IonicContact CZ-OE1 3.52Å; R49-E51 PolarHBondContact O-N 3.28Å; R49-E51 PolarHBondContact NH1-OE1 2.79Å; R49-E51 IonicContact NH1-OE1 2.79Å; R49-E51 IonicContact NE-OE1 3.58Å; R49-E51 WeakPolarHBondContact CG-OE1 3.07Å; R49-E51 HydrophobicContact CG-CG 4.11Å; R49-E51 WeakPolarHBondContact CD-OE1 3.35Å; R49-E51 VanDerWaalsContact C-N 3.35Å |
| 50 | L | 51.5 | Low | 49.6 | Very low | 164 Ų | 164 | 139 Ų | 139 | 86% | 0.859 | 76% | 0.764 | S | S | * | * | | | trans | -81.4 | 93.1 | 161.2 | -77.2 | 166.1 | 0 | 0 | 0 | 106.1 | G48 A52 | G48-L50 VanDerWaalsContact C-N 3.32Å; G48-L50 PolarHBondContact O-N 3.41Å; L50-A52 PolarHBondContact O-N 3.02Å |
| 51 | E | 51.8 | Low | 49.8 | Very low | 129 Ų | 129 | 143 Ų | 143 | 60% | 0.603 | 76% | 0.761 | S | S | * | * | | | trans | -47.2 | 132.4 | 168 | -69.7 | -69.6 | 156.9 | 0 | 0 | 109.1 | R49 R53 | R49-E51 IonicContact CZ-OE1 3.52Å; R49-E51 PolarHBondContact O-N 3.28Å; R49-E51 PolarHBondContact NH1-OE1 2.79Å; R49-E51 IonicContact NH1-OE1 2.79Å; R49-E51 IonicContact NE-OE1 3.58Å; R49-E51 WeakPolarHBondContact CG-OE1 3.07Å; R49-E51 HydrophobicContact CG-CG 4.11Å; R49-E51 WeakPolarHBondContact CD-OE1 3.35Å; R49-E51 VanDerWaalsContact C-N 3.35Å; E51-R53 PolarHBondContact O-N 3.22Å |
| 52 | A | 49 | Very low | 49.7 | Very low | 90 Ų | 90 | 144.2 Ų | 144.2 | 74% | 0.744 | 77% | 0.765 | S | S | * | * | | | trans | -49.3 | 125.1 | -178.8 | 0 | 0 | 0 | 0 | 0 | 109.8 | L50 G54 | L50-A52 PolarHBondContact O-N 3.02Å; A52-G54 VanDerWaalsContact C-N 3.32Å; A52-G54 PolarHBondContact O-N 3.36Å |
| 53 | R | 46.9 | Very low | 49.8 | Very low | 246 Ų | 246 | 150.1 Ų | 150.1 | 93% | 0.928 | 77% | 0.772 | S | S | * | * | | | trans | -59.7 | 104.7 | 164.7 | -70 | -179.3 | -180 | -90.3 | 0.1 | 105.8 | E51 S55 | E51-R53 PolarHBondContact O-N 3.22Å; R53-S55 PolarHBondContact O-N 2.86Å |
| 54 | G | 43.6 | Very low | 49.4 | Very low | 64 Ų | 64 | 146.5 Ų | 146.5 | 66% | 0.66 | 78% | 0.775 | S | S | * | * | | | trans | -52.7 | 132.3 | 177.4 | 0 | 0 | 0 | 0 | 0 | 109.6 | A52 P56 | A52-G54 VanDerWaalsContact C-N 3.32Å; A52-G54 PolarHBondContact O-N 3.36Å; G54-P56 WeakPolarHBondContact O-CD 3.32Å |
| 55 | S | 49.6 | Very low | 48.8 | Very low | 117 Ų | 117 | 143.8 Ų | 143.8 | 82% | 0.818 | 77% | 0.769 | S | S | * | * | | | trans | -53.7 | 120.6 | 162.5 | -65.4 | 0 | 0 | 0 | 0 | 108.2 | R53 G57 | R53-S55 PolarHBondContact O-N 2.86Å; S55-G57 VanDerWaalsContact O-N 3.07Å; S55-G57 PolarHBondContact O-N 3.07Å |
| 56 | P | 54.6 | Low | 48.2 | Very low | 129 Ų | 129 | 143.2 Ų | 143.2 | 84% | 0.838 | 78% | 0.776 | S | S | * | * | | | trans | -67.5 | 112.3 | 166 | 26.1 | -28.6 | 0 | 0 | 0 | 107.3 | G54 | G54-P56 WeakPolarHBondContact O-CD 3.32Š|
| 57 | G | 47.1 | Very low | 48.2 | Very low | 64 Ų | 64 | 142 Ų | 142 | 66% | 0.66 | 77% | 0.773 | S | S | * | * | | | trans | -58.5 | 151.1 | 178.5 | 0 | 0 | 0 | 0 | 0 | 112.5 | S55 P59 | S55-G57 VanDerWaalsContact O-N 3.07Å; S55-G57 PolarHBondContact O-N 3.07Å; G57-P59 WeakPolarHBondContact O-CD 3.39Å |
| 58 | E | 45 | Very low | 47.8 | Very low | 180 Ų | 180 | 142.2 Ų | 142.2 | 84% | 0.841 | 76% | 0.761 | S | S | * | * | | | trans | -55.3 | 119.7 | 173.7 | -167.9 | 164.5 | -173.1 | 0 | 0 | 111.6 | E60 | E58-E60 PolarHBondContact O-N 3.23Š|
| 59 | P | 50.7 | Low | 47.9 | Very low | 131 Ų | 131 | 146.9 Ų | 146.9 | 85% | 0.851 | 78% | 0.783 | S | S | * | * | | | trans | -85.7 | 89.7 | 168 | 30.2 | -27.4 | 0 | 0 | 0 | 109.3 | G57 | G57-P59 WeakPolarHBondContact O-CD 3.39Š|
| 60 | E | 48.1 | Very low | 47.9 | Very low | 138 Ų | 138 | 147.1 Ų | 147.1 | 65% | 0.645 | 78% | 0.784 | S | S | * | * | | | trans | -71.7 | 132.5 | 168.5 | -176.6 | 170.9 | -176.6 | 0 | 0 | 111.3 | E58 | E58-E60 PolarHBondContact O-N 3.23Š|
| 61 | R | 50.3 | Low | 47.6 | Very low | 204 Ų | 204 | 146.4 Ų | 146.4 | 77% | 0.77 | 79% | 0.786 | S | S | * | * | | | trans | 64.9 | 124.7 | 158.5 | -75.8 | 168.4 | -168.8 | -83.1 | -4.2 | 119.8 | | |
| 62 | R | 43.9 | Very low | 47.4 | Very low | 248 Ų | 248 | 152.2 Ų | 152.2 | 94% | 0.936 | 80% | 0.802 | S | S | * | * | | | | -161 | 113 | 115.9 | -101.9 | 165.6 | -168.5 | -112.2 | 3 | 111 | | |
| 63 | R | 49.7 | Very low | 47.4 | Very low | 245 Ų | 245 | 151.1 Ų | 151.1 | 93% | 0.925 | 80% | 0.799 | S | S | * | * | | | trans | -103.6 | 136.5 | 147.7 | -81 | -177.7 | 174.9 | 177 | -1.4 | 105.7 | | |
| 64 | P | 46.2 | Very low | 47.4 | Very low | 127 Ų | 127 | 146.4 Ų | 146.4 | 83% | 0.825 | 80% | 0.798 | S | S | * | * | | | | -137.4 | 158.4 | 88.6 | 31.6 | -14.1 | 0 | 0 | 0 | 110.6 | | |
| 65 | G | 38.9 | Very low | 47.8 | Very low | 69 Ų | 69 | 148.7 Ų | 148.7 | 71% | 0.711 | 81% | 0.811 | S | S | * | * | | | cis | 122.7 | 121.7 | 29.5 | 0 | 0 | 0 | 0 | 0 | 107.4 | | |
| 66 | A | 44.9 | Very low | 47.4 | Very low | 99 Ų | 99 | 146.4 Ų | 146.4 | 82% | 0.818 | 81% | 0.806 | S | S | * | * | | | trans | 66.7 | 144.9 | 165.1 | 0 | 0 | 0 | 0 | 0 | 117.7 | | |
| 67 | E | 46.8 | Very low | 47.4 | Very low | 164 Ų | 164 | 149.4 Ų | 149.4 | 77% | 0.766 | 81% | 0.814 | S | S | * | * | | | cis | -178.2 | 141.4 | -2.8 | 176.1 | 163 | 151.7 | 0 | 0 | 107.9 | | |
| 68 | E | 47.3 | Very low | 47.4 | Very low | 131 Ų | 131 | 153.7 Ų | 153.7 | 61% | 0.612 | 82% | 0.822 | S | S | * | * | | | trans | 49.5 | 126.9 | 144.9 | -154 | 153.9 | -157.6 | 0 | 0 | 121.8 | | |
| 69 | T | 47.3 | Very low | 47.8 | Very low | 136 Ų | 136 | 156.7 Ų | 156.7 | 83% | 0.834 | 83% | 0.825 | S | S | * | * | | | | -163.3 | 136.8 | 90.5 | 23.4 | 0 | 0 | 0 | 0 | 113.1 | | |
| 70 | R | 52.2 | Low | 47.5 | Very low | 215 Ų | 215 | 153.3 Ų | 153.3 | 81% | 0.811 | 81% | 0.814 | S | S | * | * | | | trans | -65.3 | 152.2 | 176.6 | -63.9 | 169.1 | 172.8 | 167.1 | -0.6 | 111.9 | | |
| 71 | T | 45 | Very low | 47.9 | Very low | 148 Ų | 148 | 156.7 Ų | 156.7 | 91% | 0.908 | 83% | 0.827 | S | S | * | * | | | | -149.3 | 131.2 | 119.2 | 38.4 | 0 | 0 | 0 | 0 | 111 | | |
| 72 | R | 47.8 | Very low | 47.9 | Very low | 252 Ų | 252 | 156.2 Ų | 156.2 | 95% | 0.951 | 83% | 0.833 | S | S | * | * | | | trans | -93.8 | 121 | 178.9 | 175.6 | -175.2 | -176.1 | -175.6 | 1.4 | 107.9 | | |
| 73 | G | 49.5 | Very low | 48.1 | Very low | 66 Ų | 66 | 152.7 Ų | 152.7 | 68% | 0.68 | 83% | 0.825 | S | S | * | * | | | trans | 87.5 | 106.1 | 147.3 | 0 | 0 | 0 | 0 | 0 | 117.1 | | |
| 74 | T | 46.4 | Very low | 48 | Very low | 148 Ų | 148 | 151 Ų | 151 | 91% | 0.908 | 82% | 0.819 | S | S | * | * | | | | -148.9 | 134.6 | 125.3 | 42.1 | 0 | 0 | 0 | 0 | 108.3 | | |
| 75 | A | 51.7 | Low | 48.5 | Very low | 112 Ų | 112 | 151.5 Ų | 151.5 | 93% | 0.926 | 81% | 0.81 | S | S | * | * | | | trans | -63.7 | 132.6 | -172.1 | 0 | 0 | 0 | 0 | 0 | 112.6 | | |
| 76 | G | 42.1 | Very low | 48.9 | Very low | 69 Ų | 69 | 159.6 Ų | 159.6 | 71% | 0.711 | 82% | 0.819 | S | S | * | * | | | trans | -149.8 | 109.5 | 162.5 | 0 | 0 | 0 | 0 | 0 | 107 | D78 | G76-D78 VanDerWaalsContact C-N 3.3Å; G76-D78 PolarHBondContact O-N 3.43Å |
| 77 | L | 55.4 | Low | 49.3 | Very low | 191 Ų | 191 | 158 Ų | 158 | 100% | 1 | 81% | 0.812 | S | S | * | * | | | trans | -59.5 | 95 | 170.4 | -74.4 | 158.2 | 0 | 0 | 0 | 107.8 | | |
| 78 | D | 46.7 | Very low | 49.6 | Very low | 155 Ų | 155 | 159.5 Ų | 159.5 | 83% | 0.829 | 82% | 0.819 | S | S | * | * | | | trans | -127.4 | 138.2 | 167.3 | -166.1 | 29.4 | 0 | 0 | 0 | 111.2 | G76 G80 | G76-D78 VanDerWaalsContact C-N 3.3Å; G76-D78 PolarHBondContact O-N 3.43Å; D78-G80 PolarHBondContact O-N 3Å |
| 79 | R | 53.3 | Low | 49.6 | Very low | 242 Ų | 242 | 156.6 Ų | 156.6 | 91% | 0.913 | 82% | 0.824 | S | S | * | * | | | trans | -86.2 | 88.6 | -156.7 | -173.2 | -169.9 | -134.2 | 163.8 | -0.7 | 108.3 | | |
| 80 | G | 43.9 | Very low | 49.8 | Very low | 60 Ų | 60 | 160 Ų | 160 | 62% | 0.619 | 83% | 0.827 | S | S | * | * | | | trans | -122.7 | 121.1 | 174.5 | 0 | 0 | 0 | 0 | 0 | 110.6 | D78 E82 | D78-G80 PolarHBondContact O-N 3Å; G80-E82 PolarHBondContact O-N 3.16Å |
| 81 | K | 57.1 | Low | 50 | Low | 210 Ų | 210 | 154.6 Ų | 154.6 | 91% | 0.913 | 82% | 0.823 | S | S | * | * | | | trans | -62 | 102.7 | 178.8 | -61.3 | -170.8 | -178.8 | -75.4 | 0 | 110 | F83 | K81-F83 PolarHBondContact O-N 3.05Å; K81-F83 VanDerWaalsContact O-N 3.13Å |
| 82 | E | 49.3 | Very low | 50.5 | Low | 194 Ų | 194 | 156.8 Ų | 156.8 | 91% | 0.907 | 82% | 0.823 | S | S | * | * | | | trans | -79 | 95.5 | 167.5 | -72.6 | -171.9 | 179.1 | 0 | 0 | 109.3 | G80 | G80-E82 PolarHBondContact O-N 3.16Š|
| 83 | F | 49 | Very low | 51 | Low | 173 Ų | 173 | 151.8 Ų | 151.8 | 76% | 0.759 | 81% | 0.814 | S | S | * | * | | | trans | -74.7 | 112.7 | 155.2 | -170.4 | -88.8 | 0 | 0 | 0 | 107.7 | K81 E85 | K81-F83 PolarHBondContact O-N 3.05Å; K81-F83 VanDerWaalsContact O-N 3.13Å; F83-E85 HydrophobicContact CE1-CG 4.01Å; F83-E85 HydrophobicContact CZ-CG 4.43Å |
| 84 | R | 46.5 | Very low | 51.1 | Low | 211 Ų | 211 | 154.3 Ų | 154.3 | 80% | 0.796 | 82% | 0.818 | S | S | * | * | | | trans | -159.7 | 108 | 141.4 | -154.7 | 148.3 | 177.5 | 153.9 | -2.2 | 113.4 | | |
| 85 | E | 58.4 | Low | 51.3 | Low | 136 Ų | 136 | 158.5 Ų | 158.5 | 64% | 0.636 | 82% | 0.818 | S | S | * | * | | | trans | 5.8 | 126.3 | 138.1 | -62.4 | 175.2 | 149.5 | 0 | 0 | 117.1 | F83 | F83-E85 HydrophobicContact CE1-CG 4.01Å; F83-E85 HydrophobicContact CZ-CG 4.43Å |
| 86 | R | 47.2 | Very low | 51.2 | Low | 239 Ų | 239 | 159.5 Ų | 159.5 | 90% | 0.902 | 82% | 0.815 | S | S | * | * | | | trans | -157.5 | 110 | 133.6 | -104.2 | 175.4 | -63 | -116.6 | 5.9 | 107.1 | | |
| 87 | G | 52.3 | Low | 51.8 | Low | 65 Ų | 65 | 159.8 Ų | 159.8 | 67% | 0.67 | 82% | 0.818 | S | S | * | * | | | trans | -76.1 | 165.1 | -163.2 | 0 | 0 | 0 | 0 | 0 | 114.7 | | |
| 88 | H | 52.9 | Low | 51.4 | Low | 197 Ų | 197 | 154.1 Ų | 154.1 | 91% | 0.912 | 81% | 0.806 | S | S | * | * | | | trans | -152.9 | 137.4 | 149.5 | -74.8 | -70.8 | 0 | 0 | 0 | 106.9 | | |
| 89 | G | 47.3 | Very low | 51.6 | Low | 70 Ų | 70 | 158.5 Ų | 158.5 | 72% | 0.722 | 81% | 0.811 | S | S | * | * | | | trans | 83.4 | 105.2 | 157.8 | 0 | 0 | 0 | 0 | 0 | 115.2 | S91 | G89-S91 PolarHBondContact O-N 3.04Š|
| 90 | F | 52.2 | Low | 51.4 | Low | 206 Ų | 206 | 150.5 Ų | 150.5 | 90% | 0.904 | 80% | 0.804 | S | S | * | * | | | trans | -32.5 | 112.7 | 131.7 | -112.3 | -99.6 | 0 | 0 | 0 | 109.7 | | |
| 91 | S | 56.1 | Low | 52 | Low | 103 Ų | 103 | 155.8 Ų | 155.8 | 72% | 0.72 | 82% | 0.817 | S | S | * | * | | | trans | 168.4 | 97.2 | 151.1 | -77.9 | 0 | 0 | 0 | 0 | 109.5 | G89 | G89-S91 PolarHBondContact O-N 3.04Š|
| 92 | H | 54.9 | Low | 51.9 | Low | 194 Ų | 194 | 154.3 Ų | 154.3 | 90% | 0.898 | 81% | 0.812 | S | S | * | * | | | trans | -172.3 | 53.4 | 139.4 | -92.7 | -65.6 | 0 | 0 | 0 | 108 | | |
| 93 | L | 58.2 | Low | 52.2 | Low | 146 Ų | 146 | 150.3 Ų | 150.3 | 76% | 0.764 | 80% | 0.803 | S | S | * | * | S | Bend | trans | -83 | 129.3 | 152.7 | -73.2 | 167.8 | 0 | 0 | 0 | 106.1 | W95 | L93-W95 PolarHBondContact O-N 3.28Å; L93-W95 VanDerWaalsContact O-N 3.16Å |
| 94 | P | 53.2 | Low | 52.5 | Low | 120 Ų | 120 | 146.4 Ų | 146.4 | 78% | 0.779 | 80% | 0.803 | S | S | * | * | P | Polyproline II helix | trans | -63.1 | 118.9 | 171.7 | 25.6 | -30.9 | 0 | 0 | 0 | 108.3 | | |
| 95 | W | 50.7 | Low | 53 | Low | 235 Ų | 235 | 145.1 Ų | 145.1 | 89% | 0.89 | 81% | 0.806 | S | S | * | * | P | Polyproline II helix | trans | -63.6 | 128.4 | 170.5 | -80.1 | 77.6 | 0 | 0 | 0 | 109 | L93 G97 | L93-W95 PolarHBondContact O-N 3.28Å; L93-W95 VanDerWaalsContact O-N 3.16Å; W95-G97 PolarHBondContact O-N 3.13Å |
| 96 | P | 48 | Very low | 53.4 | Low | 133 Ų | 133 | 144.1 Ų | 144.1 | 86% | 0.864 | 81% | 0.812 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -78.5 | 90.8 | 172.4 | 32.3 | -28.4 | 0 | 0 | 0 | 107.2 | | |
| 97 | G | 55.3 | Low | 54 | Low | 75 Ų | 75 | 138.6 Ų | 138.6 | 77% | 0.773 | 81% | 0.807 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 158 | 8 | 174.5 | 0 | 0 | 0 | 0 | 0 | 119.3 | W95 R99 | W95-G97 PolarHBondContact O-N 3.13Å; G97-R99 PolarHBondContact O-N 2.96Å |
| 98 | G | 46.3 | Very low | 54.4 | Low | 73 Ų | 73 | 140 Ų | 140 | 75% | 0.753 | 81% | 0.812 | S | S | * | * | | | trans | -90.3 | 98.4 | 178.1 | 0 | 0 | 0 | 0 | 0 | 112.5 | G100 | G98-G100 PolarHBondContact O-N 3.21Š|
| 99 | R | 52.4 | Low | 54.9 | Low | 247 Ų | 247 | 138.1 Ų | 138.1 | 93% | 0.932 | 81% | 0.809 | S | S | * | * | | | trans | -60.2 | 105.4 | 163.9 | -73.8 | 179 | 172.1 | -151.9 | -2.3 | 108.5 | G97 L101 | G97-R99 PolarHBondContact O-N 2.96Å; R99-L101 PolarHBondContact O-N 3.43Å |
| 100 | G | 48.8 | Very low | 55.3 | Low | 74 Ų | 74 | 140.5 Ų | 140.5 | 76% | 0.763 | 81% | 0.812 | S | S | * | * | P | Polyproline II helix | trans | -65 | 117.6 | 172.8 | 0 | 0 | 0 | 0 | 0 | 109.9 | G98 H102 | G98-G100 PolarHBondContact O-N 3.21Å; G100-H102 PolarHBondContact O-N 3.19Å |
| 101 | L | 57.1 | Low | 55.5 | Low | 171 Ų | 171 | 137 Ų | 137 | 90% | 0.895 | 81% | 0.812 | S | S | * | * | P | Polyproline II helix | trans | -57.4 | 129.2 | 170.8 | -66.4 | 164 | 0 | 0 | 0 | 108.9 | R99 | R99-L101 PolarHBondContact O-N 3.43Š|
| 102 | H | 53.9 | Low | 55.2 | Low | 178 Ų | 178 | 135.6 Ų | 135.6 | 82% | 0.824 | 82% | 0.815 | S | S | * | * | P | Polyproline II helix | trans | -49.9 | 129.1 | 172.7 | -139.8 | -90.8 | 0 | 0 | 0 | 109.4 | G100 A104 | G100-H102 PolarHBondContact O-N 3.19Å; H102-A104 PolarHBondContact O-N 2.88Å |
| 103 | P | 55.9 | Low | 54.5 | Low | 110 Ų | 110 | 133.8 Ų | 133.8 | 71% | 0.714 | 85% | 0.849 | S | S | * | * | P | Polyproline II helix | trans | -65.8 | 119.9 | 162.6 | 26.2 | -28 | 0 | 0 | 0 | 107.1 | E105 | P103-E105 PolarHBondContact O-N 3.33Š|
| 104 | A | 55.5 | Low | 54.3 | Low | 92 Ų | 92 | 133.2 Ų | 133.2 | 76% | 0.76 | 85% | 0.853 | S | S | * | * | P | Polyproline II helix | trans | -65.4 | 119 | 167.2 | 0 | 0 | 0 | 0 | 0 | 107.4 | H102 | H102-A104 PolarHBondContact O-N 2.88Š|
| 105 | E | 56.5 | Low | 54.4 | Low | 183 Ų | 183 | 133.9 Ų | 133.9 | 86% | 0.855 | 86% | 0.857 | S | S | * | * | P | Polyproline II helix | trans | -61.8 | 131.8 | 169.9 | -70.3 | -166.7 | 145.9 | 0 | 0 | 109.1 | P103 | P103-E105 PolarHBondContact O-N 3.33Š|
| 106 | P | 66.1 | Low | 54.6 | Low | 115 Ų | 115 | 128.3 Ų | 128.3 | 75% | 0.747 | 86% | 0.855 | S | S | * | * | P | Polyproline II helix | trans | -68.9 | 139.5 | 166.8 | 28.7 | -31.2 | 0 | 0 | 0 | 109.1 | A108 | P106-A108 PolarHBondContact O-N 3.41Š|
| 107 | P | 60.6 | Low | 55 | Low | 124 Ų | 124 | 128 Ų | 128 | 81% | 0.805 | 85% | 0.854 | S | S | * | * | P | Polyproline II helix | trans | -62.2 | 136 | 175 | 26.4 | -32.5 | 0 | 0 | 0 | 109.7 | D109 | P107-D109 PolarHBondContact O-N 3.42Š|
| 108 | A | 61.2 | Low | 54.9 | Low | 95 Ų | 95 | 131.3 Ų | 131.3 | 79% | 0.785 | 86% | 0.859 | S | S | * | * | P | Polyproline II helix | trans | -56.8 | 130.2 | 176.7 | 0 | 0 | 0 | 0 | 0 | 111.1 | P106 | P106-A108 PolarHBondContact O-N 3.41Š|
| 109 | D | 61.9 | Low | 55.5 | Low | 156 Ų | 156 | 135.2 Ų | 135.2 | 83% | 0.834 | 87% | 0.867 | S | S | * | * | P | Polyproline II helix | trans | -58.1 | 126.4 | 169.3 | -79.7 | -39.1 | 0 | 0 | 0 | 109.8 | P107 S111 | P107-D109 PolarHBondContact O-N 3.42Å; D109-S111 PolarHBondContact O-N 3.11Å; D109-S111 VanDerWaalsContact O-N 3.11Å |
| 110 | P | 56.8 | Low | 55.7 | Low | 121 Ų | 121 | 127.2 Ų | 127.2 | 79% | 0.786 | 86% | 0.862 | S | S | * | * | | | trans | -80.6 | 92.3 | 169.2 | 32.2 | -30.3 | 0 | 0 | 0 | 108.8 | G112 | P110-G112 VanDerWaalsContact C-N 3.3Å; P110-G112 PolarHBondContact O-N 3.16Å; P110-G112 VanDerWaalsContact O-N 3.16Å |
| 111 | S | 56.1 | Low | 56.3 | Low | 131 Ų | 131 | 131.3 Ų | 131.3 | 92% | 0.916 | 87% | 0.87 | S | S | * | * | | | trans | -71.5 | 97.8 | 146.2 | -86.9 | 0 | 0 | 0 | 0 | 107.7 | D109 | D109-S111 PolarHBondContact O-N 3.11Å; D109-S111 VanDerWaalsContact O-N 3.11Å |
| 112 | G | 50.3 | Low | 56.2 | Low | 75 Ų | 75 | 128 Ų | 128 | 77% | 0.773 | 87% | 0.867 | S | S | * | * | | | trans | -163.6 | 89.8 | 173.8 | 0 | 0 | 0 | 0 | 0 | 109.7 | P110 | P110-G112 VanDerWaalsContact C-N 3.3Å; P110-G112 PolarHBondContact O-N 3.16Å; P110-G112 VanDerWaalsContact O-N 3.16Å |
| 113 | G | 39.4 | Very low | 56.4 | Low | 156 Ų | 156 | 123.5 Ų | 123.5 | 100% | 1.608 | 87% | 0.871 | S | S | * | * | | | trans | 170.5 | 0 | 177 | 0 | 0 | 0 | 0 | 0 | 111.6 | | |