| 1 | M | 44.8 | Very low | 44.6 | Very low | 207 Ų | 207 | 142.8 Ų | 142.8 | 100% | 1.02 | 83% | 0.828 | S | S | * | * | | | | 0 | 102.4 | 0 | -64.2 | -171.8 | 94.8 | 0 | 0 | 107.9 | Y3 | M1-Y3 HydrophobicContact CB-CE2 4.14Å; M1-Y3 HydrophobicContact CB-CD2 4.5Å; M1-Y3 WeakPolarHBondContact CE-OH 3.28Å; M1-Y3 HydrophobicContact CE-CE2 4Å; M1-Y3 VanDerWaalsContact CE-OH 3.28Å |
| 2 | S | 41.4 | Very low | 44.4 | Very low | 123 Ų | 123 | 138.6 Ų | 138.6 | 86% | 0.86 | 81% | 0.812 | S | S | * | * | | | trans | -116.9 | 108.5 | 177.8 | 50.9 | 0 | 0 | 0 | 0 | 107.2 | | |
| 3 | Y | 47.5 | Very low | 44.1 | Very low | 177 Ų | 177 | 145.7 Ų | 145.7 | 69% | 0.694 | 82% | 0.817 | S | S | * | * | | | trans | -90.2 | 141.7 | -170.7 | -86.6 | -85.8 | 0 | 0 | 0 | 112.5 | M1 | M1-Y3 HydrophobicContact CB-CE2 4.14Å; M1-Y3 HydrophobicContact CB-CD2 4.5Å; M1-Y3 WeakPolarHBondContact CE-OH 3.28Å; M1-Y3 HydrophobicContact CE-CE2 4Å; M1-Y3 VanDerWaalsContact CE-OH 3.28Å |
| 4 | N | 45.4 | Very low | 44.5 | Very low | 146 Ų | 146 | 142.7 Ų | 142.7 | 78% | 0.781 | 81% | 0.811 | S | S | * | * | | | trans | 86 | 78.1 | 150.7 | -61.2 | -26 | 0 | 0 | 0 | 117.6 | | |
| 5 | C | 41.6 | Very low | 44.6 | Very low | 117 Ų | 117 | 144 Ų | 144 | 79% | 0.791 | 81% | 0.813 | S | S | * | * | | | trans | -55.3 | 158.6 | 140.9 | -53 | 0 | 0 | 0 | 0 | 113.1 | | |
| 6 | C | 45.5 | Very low | 44.3 | Very low | 125 Ų | 125 | 148.4 Ų | 148.4 | 85% | 0.845 | 81% | 0.813 | S | S | * | * | | | trans | 109.2 | 98.3 | 144.9 | -59.8 | 0 | 0 | 0 | 0 | 117.2 | | |
| 7 | S | 51.4 | Low | 44.3 | Very low | 125 Ų | 125 | 149.8 Ų | 149.8 | 87% | 0.874 | 82% | 0.819 | S | S | * | * | | | trans | -57.7 | 135.5 | 149 | 61.4 | 0 | 0 | 0 | 0 | 111.4 | | |
| 8 | G | 45.1 | Very low | 44.1 | Very low | 65 Ų | 65 | 148.6 Ų | 148.6 | 67% | 0.67 | 81% | 0.807 | S | S | * | * | | | trans | -147.4 | 101.7 | 170.7 | 0 | 0 | 0 | 0 | 0 | 110.8 | | |
| 9 | N | 46.1 | Very low | 44.4 | Very low | 168 Ų | 168 | 149.6 Ų | 149.6 | 90% | 0.898 | 81% | 0.811 | S | S | * | * | | | trans | -77.1 | 129.9 | 164.2 | -85.6 | -34 | 0 | 0 | 0 | 109 | | |
| 10 | F | 42.1 | Very low | 44.2 | Very low | 211 Ų | 211 | 152.2 Ų | 152.2 | 93% | 0.925 | 81% | 0.808 | S | S | * | * | | | trans | -124.7 | 136.4 | 161.1 | -76.2 | -75.9 | 0 | 0 | 0 | 110.4 | | |
| 11 | S | 39.5 | Very low | 43.7 | Very low | 107 Ų | 107 | 155.5 Ų | 155.5 | 75% | 0.748 | 81% | 0.811 | S | S | * | * | | | trans | -112.8 | 143.4 | -164.8 | -173.1 | 0 | 0 | 0 | 0 | 110.8 | | |
| 12 | S | 42.5 | Very low | 43.7 | Very low | 92 Ų | 92 | 151.5 Ų | 151.5 | 64% | 0.643 | 80% | 0.803 | S | S | * | * | | | trans | 77.9 | 136.4 | 141 | 80.1 | 0 | 0 | 0 | 0 | 122.6 | | |
| 13 | R | 40.9 | Very low | 43.9 | Very low | 231 Ų | 231 | 149.1 Ų | 149.1 | 87% | 0.872 | 80% | 0.798 | S | S | * | * | | | trans | 91.3 | 92.6 | 143.4 | -72 | 167.7 | -178.3 | -148.5 | 1.3 | 121.2 | | |
| 14 | S | 49.9 | Very low | 43.7 | Very low | 104 Ų | 104 | 146.7 Ų | 146.7 | 73% | 0.727 | 81% | 0.807 | S | S | * | * | | | | 24.9 | 126.1 | 121.6 | 63 | 0 | 0 | 0 | 0 | 122.3 | | |
| 15 | L | 45.5 | Very low | 43.8 | Very low | 162 Ų | 162 | 145.6 Ų | 145.6 | 85% | 0.848 | 81% | 0.811 | S | S | * | * | | | trans | -165.7 | 92.8 | 142.8 | -109.1 | 143.2 | 0 | 0 | 0 | 107.3 | | |
| 16 | R | 39.6 | Very low | 43.8 | Very low | 214 Ų | 214 | 146.2 Ų | 146.2 | 81% | 0.808 | 82% | 0.815 | S | S | * | * | | | | 60.6 | 95 | 103.4 | -165.2 | -170.1 | -119.9 | -116 | 4.9 | 112.2 | | |
| 17 | D | 44 | Very low | 43.7 | Very low | 173 Ų | 173 | 143.8 Ų | 143.8 | 93% | 0.925 | 81% | 0.811 | S | S | * | * | | | trans | -128.4 | 129.1 | 149 | -89.4 | -40.7 | 0 | 0 | 0 | 110.2 | | |
| 18 | H | 41.9 | Very low | 43.4 | Very low | 128 Ų | 128 | 142.7 Ų | 142.7 | 59% | 0.593 | 80% | 0.804 | S | S | * | * | | | trans | -105.7 | 104.9 | -158.3 | 169.2 | 86 | 0 | 0 | 0 | 109.3 | | |
| 19 | L | 48.7 | Very low | 43.4 | Very low | 168 Ų | 168 | 144.3 Ų | 144.3 | 88% | 0.88 | 81% | 0.805 | S | S | * | * | | | trans | -136.7 | 93 | 162.5 | -74.2 | 176 | 0 | 0 | 0 | 111 | | |
| 20 | R | 40.5 | Very low | 43.5 | Very low | 201 Ų | 201 | 146.4 Ų | 146.4 | 76% | 0.758 | 81% | 0.806 | S | S | * | * | | | trans | 40.6 | 103 | 132.9 | -60.6 | -76.9 | -177.8 | 162.8 | 0.9 | 118.6 | | |
| 21 | Y | 33.9 | Very low | 44 | Very low | 222 Ų | 222 | 141.7 Ų | 141.7 | 87% | 0.871 | 80% | 0.797 | S | S | * | * | | | | 36.5 | 116.4 | 124.2 | -107.9 | -97.3 | 0 | 0 | 0 | 119.4 | | |
| 22 | S | 44.5 | Very low | 44.3 | Very low | 123 Ų | 123 | 141.2 Ų | 141.2 | 86% | 0.86 | 79% | 0.793 | S | S | * | * | | | | -164.2 | 121.9 | 103.1 | -114.8 | 0 | 0 | 0 | 0 | 110.5 | | |
| 23 | G | 45.8 | Very low | 44.1 | Very low | 73 Ų | 73 | 143.8 Ų | 143.8 | 75% | 0.753 | 80% | 0.8 | S | S | * | * | | | trans | -85.5 | 151.3 | -178.1 | 0 | 0 | 0 | 0 | 0 | 113 | | |
| 24 | S | 44 | Very low | 44.6 | Very low | 126 Ų | 126 | 141.1 Ų | 141.1 | 88% | 0.881 | 80% | 0.802 | S | S | * | * | | | trans | -132.2 | 82.4 | 156.8 | 65.8 | 0 | 0 | 0 | 0 | 108.4 | | |
| 25 | S | 46.3 | Very low | 44.4 | Very low | 123 Ų | 123 | 141 Ų | 141 | 86% | 0.86 | 80% | 0.796 | S | S | * | * | | | trans | -135.7 | 98.3 | 157.7 | -178.1 | 0 | 0 | 0 | 0 | 106.8 | | |
| 26 | C | 42.8 | Very low | 44 | Very low | 129 Ų | 129 | 144 Ų | 144 | 87% | 0.872 | 80% | 0.798 | S | S | * | * | | | trans | -166.8 | 120.5 | 153.6 | -164.3 | 0 | 0 | 0 | 0 | 109.1 | | |
| 27 | G | 42.9 | Very low | 44.5 | Very low | 74 Ų | 74 | 143.5 Ų | 143.5 | 76% | 0.763 | 80% | 0.796 | S | S | * | * | | | trans | 170.5 | 38.5 | 176.8 | 0 | 0 | 0 | 0 | 0 | 113.5 | | |
| 28 | S | 46.1 | Very low | 44.4 | Very low | 103 Ų | 103 | 140.6 Ų | 140.6 | 72% | 0.72 | 79% | 0.785 | S | S | * | * | | | trans | -46.7 | 150 | 153 | 50.6 | 0 | 0 | 0 | 0 | 109.3 | | |
| 29 | S | 43.3 | Very low | 44.5 | Very low | 99 Ų | 99 | 140.2 Ų | 140.2 | 69% | 0.692 | 79% | 0.787 | S | S | * | * | | | cis | 172.9 | 140.3 | 33.2 | 26.1 | 0 | 0 | 0 | 0 | 105.2 | | |
| 30 | F | 49.9 | Very low | 44.2 | Very low | 212 Ų | 212 | 139 Ų | 139 | 93% | 0.93 | 78% | 0.781 | S | S | * | * | | | trans | -70.9 | 140.4 | 156.9 | -68.3 | -84.6 | 0 | 0 | 0 | 108.3 | | |
| 31 | P | 52.3 | Low | 44.5 | Very low | 112 Ų | 112 | 134.9 Ų | 134.9 | 73% | 0.727 | 78% | 0.782 | S | S | * | * | | | | -153.5 | 169.9 | 101.9 | 36.6 | -16.8 | 0 | 0 | 0 | 117.2 | | |
| 32 | S | 44.4 | Very low | 44.7 | Very low | 97 Ų | 97 | 130 Ų | 130 | 68% | 0.678 | 78% | 0.78 | S | S | * | * | | | trans | 78.5 | 108.7 | 142.8 | 64.2 | 0 | 0 | 0 | 0 | 122 | | |
| 33 | N | 39.4 | Very low | 44.8 | Very low | 146 Ų | 146 | 129.4 Ų | 129.4 | 78% | 0.781 | 77% | 0.773 | S | S | * | * | | | | 44.5 | 96.2 | 121.9 | -63.1 | -53.4 | 0 | 0 | 0 | 118.5 | | |
| 34 | L | 50.9 | Low | 44.8 | Very low | 174 Ų | 174 | 132 Ų | 132 | 91% | 0.911 | 78% | 0.78 | S | S | * | * | | | trans | -111.9 | 95.6 | 144.9 | -102.3 | 161 | 0 | 0 | 0 | 108.9 | Y36 | L34-Y36 PolarHBondContact O-N 3.39Š|
| 35 | V | 45.3 | Very low | 44.6 | Very low | 101 Ų | 101 | 130.3 Ų | 130.3 | 61% | 0.612 | 77% | 0.768 | S | S | * | * | | | trans | -60.2 | 115.1 | 168.5 | 173.2 | 0 | 0 | 0 | 0 | 108.9 | R37 | V35-R37 HydrophobicContact CG1-CB 3.69Š|
| 36 | Y | 38.2 | Very low | 44.5 | Very low | 226 Ų | 226 | 130 Ų | 130 | 89% | 0.886 | 76% | 0.764 | S | S | * | * | | | trans | -111.3 | 93.7 | 138.7 | -94.3 | -83.9 | 0 | 0 | 0 | 106.7 | L34 | L34-Y36 PolarHBondContact O-N 3.39Š|
| 37 | R | 50.3 | Low | 44.6 | Very low | 204 Ų | 204 | 132.4 Ų | 132.4 | 77% | 0.77 | 76% | 0.763 | S | S | * | * | | | trans | -103.2 | 116.3 | 168.5 | -172.3 | -176.8 | -167 | -148.2 | 4.1 | 106.6 | V35 | V35-R37 HydrophobicContact CG1-CB 3.69Š|
| 38 | T | 41 | Very low | 44.6 | Very low | 111 Ų | 111 | 136.2 Ų | 136.2 | 68% | 0.681 | 77% | 0.765 | S | S | * | * | | | trans | -161.2 | 113.1 | 168.2 | -39.2 | 0 | 0 | 0 | 0 | 103.5 | | |
| 39 | D | 43 | Very low | 44.4 | Very low | 120 Ų | 120 | 138.2 Ų | 138.2 | 64% | 0.642 | 77% | 0.767 | S | S | * | * | | | cis | -161.6 | 140.3 | 5.7 | -98.6 | -29.7 | 0 | 0 | 0 | 108.4 | | |
| 40 | L | 44.2 | Very low | 44.5 | Very low | 142 Ų | 142 | 138.2 Ų | 138.2 | 74% | 0.743 | 77% | 0.767 | S | S | * | * | | | trans | 52 | 96.2 | 132 | -59.8 | 153.6 | 0 | 0 | 0 | 118.8 | | |
| 41 | C | 45.2 | Very low | 44 | Very low | 116 Ų | 116 | 132.8 Ų | 132.8 | 78% | 0.784 | 76% | 0.756 | S | S | * | * | | | trans | 1.5 | 128.9 | 131.6 | -53.7 | 0 | 0 | 0 | 0 | 117.3 | | |
| 42 | S | 39.4 | Very low | 43.8 | Very low | 120 Ų | 120 | 135.3 Ų | 135.3 | 84% | 0.839 | 76% | 0.762 | S | S | * | * | | | trans | -137.7 | 141.9 | 134 | -79.4 | 0 | 0 | 0 | 0 | 110.6 | | |
| 43 | P | 46.2 | Very low | 43.3 | Very low | 110 Ų | 110 | 140.6 Ų | 140.6 | 71% | 0.714 | 77% | 0.769 | S | S | * | * | | | trans | -91.7 | 139.4 | -159.2 | 35.7 | -30.4 | 0 | 0 | 0 | 111 | S45 | P43-S45 VanDerWaalsContact C-N 3.32Å; P43-S45 PolarHBondContact O-N 3.14Å; P43-S45 VanDerWaalsContact O-N 3.13Å |
| 44 | S | 46.6 | Very low | 43.9 | Very low | 127 Ų | 127 | 138.5 Ų | 138.5 | 89% | 0.888 | 77% | 0.766 | S | S | * | * | | | trans | -80.8 | 91 | 157.4 | 66.1 | 0 | 0 | 0 | 0 | 107.8 | | |
| 45 | S | 38.2 | Very low | 43.6 | Very low | 90 Ų | 90 | 138.7 Ų | 138.7 | 63% | 0.629 | 76% | 0.762 | S | S | * | * | | | trans | -62.1 | 127.1 | 171 | 52.8 | 0 | 0 | 0 | 0 | 111.7 | P43 | P43-S45 VanDerWaalsContact C-N 3.32Å; P43-S45 PolarHBondContact O-N 3.14Å; P43-S45 VanDerWaalsContact O-N 3.13Å |
| 46 | C | 44.4 | Very low | 43.6 | Very low | 116 Ų | 116 | 143.2 Ų | 143.2 | 78% | 0.784 | 78% | 0.776 | S | S | * | * | | | trans | 72.4 | 130.3 | 149.1 | -41.3 | 0 | 0 | 0 | 0 | 115.9 | | |
| 47 | Q | 44.7 | Very low | 43.5 | Very low | 181 Ų | 181 | 137.3 Ų | 137.3 | 85% | 0.846 | 76% | 0.764 | S | S | * | * | | | cis | -159.2 | 151.6 | 30.9 | -67.7 | 173.5 | -54.8 | 0 | 0 | 106.4 | | |
| 48 | L | 43.6 | Very low | 43.4 | Very low | 154 Ų | 154 | 133.2 Ų | 133.2 | 81% | 0.806 | 77% | 0.765 | S | S | * | * | | | cis | -166.9 | 133.6 | 36.6 | -127.8 | 150.2 | 0 | 0 | 0 | 108.3 | | |
| 49 | D | 41.8 | Very low | 43.8 | Very low | 144 Ų | 144 | 133.6 Ų | 133.6 | 77% | 0.77 | 77% | 0.771 | S | S | * | * | | | trans | -49.5 | 157.3 | 162.1 | -65 | -65.8 | 0 | 0 | 0 | 111.3 | | |
| 50 | S | 45.2 | Very low | 43.7 | Very low | 99 Ų | 99 | 135.6 Ų | 135.6 | 69% | 0.692 | 78% | 0.776 | S | S | * | * | | | | -170.7 | 124.3 | 56.8 | -63.9 | 0 | 0 | 0 | 0 | 108.2 | | |
| 51 | S | 39.9 | Very low | 43.7 | Very low | 98 Ų | 98 | 135 Ų | 135 | 69% | 0.685 | 78% | 0.781 | S | S | * | * | | | | 48.3 | 102.3 | 95.4 | 79.2 | 0 | 0 | 0 | 0 | 113.8 | | |
| 52 | L | 47.1 | Very low | 43.5 | Very low | 166 Ų | 166 | 135.6 Ų | 135.6 | 87% | 0.869 | 78% | 0.775 | S | S | * | * | | | | 74.6 | 142.5 | 100.4 | -80.1 | 172.7 | 0 | 0 | 0 | 115 | | |
| 53 | Y | 35.5 | Very low | 43.8 | Very low | 208 Ų | 208 | 140.3 Ų | 140.3 | 82% | 0.816 | 78% | 0.775 | S | S | * | * | | | trans | 96.2 | 104.1 | 157.2 | -114 | -102.2 | 0 | 0 | 0 | 118.5 | | |
| 54 | S | 50.1 | Low | 43.6 | Very low | 102 Ų | 102 | 139.8 Ų | 139.8 | 71% | 0.713 | 77% | 0.77 | S | S | * | * | | | trans | 35.9 | 110.4 | 133.7 | -43.2 | 0 | 0 | 0 | 0 | 118.6 | | |
| 55 | Q | 45.2 | Very low | 43.7 | Very low | 178 Ų | 178 | 141.7 Ų | 141.7 | 83% | 0.832 | 76% | 0.764 | S | S | * | * | | | trans | -133.2 | 89.3 | 156.1 | -165.1 | 170.7 | 72.6 | 0 | 0 | 110.7 | T57 | Q55-T57 WeakPolarHBondContact CG-OG1 3.27Š|
| 56 | E | 44.9 | Very low | 43.6 | Very low | 196 Ų | 196 | 144.5 Ų | 144.5 | 92% | 0.916 | 78% | 0.778 | S | S | * | * | | | trans | -74.9 | 102.5 | 147.7 | -174 | -178.6 | -175.2 | 0 | 0 | 106.8 | | |
| 57 | T | 37.4 | Very low | 43.8 | Very low | 102 Ų | 102 | 144.8 Ų | 144.8 | 63% | 0.626 | 78% | 0.776 | S | S | * | * | | | trans | -148.5 | 107 | 158.5 | -41.9 | 0 | 0 | 0 | 0 | 109.8 | Q55 | Q55-T57 WeakPolarHBondContact CG-OG1 3.27Š|
| 58 | C | 46.9 | Very low | 43.7 | Very low | 118 Ų | 118 | 142.8 Ų | 142.8 | 80% | 0.797 | 78% | 0.776 | S | S | * | * | | | trans | -37.7 | 133.3 | 160.7 | 178.3 | 0 | 0 | 0 | 0 | 113 | | |
| 59 | C | 49.3 | Very low | 43.5 | Very low | 118 Ų | 118 | 140.1 Ų | 140.1 | 80% | 0.797 | 77% | 0.77 | S | S | * | * | | | trans | -153.7 | 93.2 | 161.9 | -81 | 0 | 0 | 0 | 0 | 110.6 | | |
| 60 | E | 41.6 | Very low | 44.1 | Very low | 162 Ų | 162 | 137.9 Ų | 137.9 | 76% | 0.757 | 77% | 0.765 | S | S | * | * | | | trans | -76 | 152.3 | 145.8 | -87.9 | -154.2 | 154.1 | 0 | 0 | 109.3 | | |
| 61 | P | 43.8 | Very low | 43.9 | Very low | 129 Ų | 129 | 139.1 Ų | 139.1 | 84% | 0.838 | 77% | 0.771 | S | S | * | * | | | trans | -125.8 | 128.4 | 140 | 30.9 | -17.1 | 0 | 0 | 0 | 112.4 | | |
| 62 | I | 42.1 | Very low | 44.5 | Very low | 130 Ų | 130 | 139.3 Ų | 139.3 | 67% | 0.667 | 77% | 0.772 | S | S | * | * | | | trans | -74.7 | 148 | 177.3 | -71.5 | 161.1 | 0 | 0 | 0 | 111.5 | | |
| 63 | R | 44.8 | Very low | 44.7 | Very low | 219 Ų | 219 | 141.2 Ų | 141.2 | 83% | 0.826 | 78% | 0.776 | S | S | * | * | | | trans | 76.1 | 137.2 | 157.2 | -100.2 | -179.4 | 153.3 | 175.4 | -7 | 117.6 | | |
| 64 | T | 42.8 | Very low | 45 | Very low | 99 Ų | 99 | 137 Ų | 137 | 61% | 0.607 | 77% | 0.772 | S | S | * | * | | | cis | -158.2 | 133.8 | 23.8 | 27.5 | 0 | 0 | 0 | 0 | 111.9 | | |
| 65 | Q | 47.4 | Very low | 44.7 | Very low | 166 Ų | 166 | 135.4 Ų | 135.4 | 78% | 0.776 | 76% | 0.761 | S | S | * | * | | | trans | 37.5 | 117.8 | 134 | -51.9 | -178.4 | 76.7 | 0 | 0 | 120.8 | | |
| 66 | T | 38.1 | Very low | 45.2 | Very low | 150 Ų | 150 | 133.2 Ų | 133.2 | 92% | 0.92 | 76% | 0.764 | S | S | * | * | | | trans | -150.3 | 134.1 | 134.9 | -51.8 | 0 | 0 | 0 | 0 | 111.1 | | |
| 67 | V | 47.1 | Very low | 45 | Very low | 122 Ų | 122 | 133.5 Ų | 133.5 | 74% | 0.739 | 76% | 0.758 | S | S | * | * | | | trans | -57.6 | 131.2 | -177 | 170.1 | 0 | 0 | 0 | 0 | 113.7 | | |
| 68 | V | 43.5 | Very low | 45.6 | Very low | 138 Ų | 138 | 137 Ų | 137 | 84% | 0.836 | 76% | 0.76 | S | S | * | * | | | trans | -138.9 | 94.8 | 142.2 | -178 | 0 | 0 | 0 | 0 | 108.8 | | |
| 69 | S | 39.9 | Very low | 45.2 | Very low | 99 Ų | 99 | 137.6 Ų | 137.6 | 69% | 0.692 | 76% | 0.762 | S | S | * | * | | | trans | 44.9 | 114.9 | 136.8 | -44.7 | 0 | 0 | 0 | 0 | 121 | | |
| 70 | S | 52.7 | Low | 45.2 | Very low | 96 Ų | 96 | 140.9 Ų | 140.9 | 67% | 0.671 | 76% | 0.757 | S | S | * | * | | | trans | -52.5 | 164 | 161.7 | 64.3 | 0 | 0 | 0 | 0 | 114.1 | | |
| 71 | P | 42.8 | Very low | 45.3 | Very low | 126 Ų | 126 | 139.4 Ų | 139.4 | 82% | 0.818 | 76% | 0.76 | S | S | * | * | | | | -132.6 | 132.7 | 96.9 | 35 | -24.6 | 0 | 0 | 0 | 113.4 | Q73 | P71-Q73 PolarHBondContact O-N 2.89Š|
| 72 | C | 52.2 | Low | 45 | Very low | 102 Ų | 102 | 139.1 Ų | 139.1 | 69% | 0.689 | 76% | 0.759 | S | S | * | * | | | trans | -54.7 | 125.6 | 169.7 | -42.9 | 0 | 0 | 0 | 0 | 110.1 | T74 | C72-T74 PolarHBondContact O-N 3.27Å; C72-T74 VanDerWaalsContact O-N 3.12Å |
| 73 | Q | 49.9 | Very low | 45.3 | Very low | 206 Ų | 206 | 138.8 Ų | 138.8 | 96% | 0.963 | 76% | 0.764 | S | S | * | * | | | trans | -78.7 | 100.7 | 163.1 | -95.7 | -171 | -9.7 | 0 | 0 | 109.8 | P71 | P71-Q73 PolarHBondContact O-N 2.89Š|
| 74 | T | 42.5 | Very low | 45 | Very low | 120 Ų | 120 | 136.8 Ų | 136.8 | 74% | 0.736 | 76% | 0.761 | S | S | * | * | | | trans | -45.5 | 143.3 | 169.1 | -66.4 | 0 | 0 | 0 | 0 | 115.1 | C72 | C72-T74 PolarHBondContact O-N 3.27Å; C72-T74 VanDerWaalsContact O-N 3.12Å |
| 75 | S | 43.4 | Very low | 44.7 | Very low | 67 Ų | 67 | 140.9 Ų | 140.9 | 47% | 0.469 | 77% | 0.771 | S | S | . | * | | | trans | 92.6 | 82 | 149.1 | 70.3 | 0 | 0 | 0 | 0 | 118.9 | Y77 | S75-Y77 PolarHBondContact O-N 3.13Å; S75-Y77 WeakPolarHBondContact OG-CD2 3.49Å; S75-Y77 WeakPolarHBondContact OG-CE2 3.03Å |
| 76 | C | 55.2 | Low | 44.8 | Very low | 133 Ų | 133 | 138.2 Ų | 138.2 | 90% | 0.899 | 77% | 0.77 | S | S | * | * | | | trans | -52.1 | 86.2 | 139.4 | -51.8 | 0 | 0 | 0 | 0 | 110.4 | R78 | C76-R78 VanDerWaalsContact O-N 3.13Å; C76-R78 VanDerWaalsContact C-N 3.34Å; C76-R78 PolarHBondContact O-N 3.05Å |
| 77 | Y | 41.6 | Very low | 44.7 | Very low | 202 Ų | 202 | 136.7 Ų | 136.7 | 79% | 0.792 | 76% | 0.763 | S | S | * | * | | | trans | -79.5 | 91.7 | 161 | -76.3 | -73.8 | 0 | 0 | 0 | 108.5 | S75 P79 | S75-Y77 PolarHBondContact O-N 3.13Å; S75-Y77 WeakPolarHBondContact OG-CD2 3.49Å; S75-Y77 WeakPolarHBondContact OG-CE2 3.03Å; Y77-P79 VanDerWaalsContact O-CD 3.28Å; Y77-P79 WeakPolarHBondContact O-CD 3.39Å |
| 78 | R | 50.6 | Low | 44.5 | Very low | 176 Ų | 176 | 136.1 Ų | 136.1 | 66% | 0.664 | 76% | 0.763 | S | S | * | * | | | trans | -72.3 | 115.9 | 158.1 | 177.7 | -168.4 | -172.9 | -163.8 | 6.7 | 107.8 | C76 R80 | C76-R78 VanDerWaalsContact O-N 3.13Å; C76-R78 VanDerWaalsContact C-N 3.34Å; C76-R78 PolarHBondContact O-N 3.05Å; R78-R80 PolarHBondContact O-N 3.05Å; R78-R80 VanDerWaalsContact O-N 3.16Å |
| 79 | P | 37.3 | Very low | 44.5 | Very low | 129 Ų | 129 | 138 Ų | 138 | 84% | 0.838 | 76% | 0.763 | S | S | * | * | | | trans | -81.4 | 98.3 | 162.8 | -4 | 24.3 | 0 | 0 | 0 | 106.9 | Y77 | Y77-P79 VanDerWaalsContact O-CD 3.28Å; Y77-P79 WeakPolarHBondContact O-CD 3.39Å |
| 80 | R | 49.6 | Very low | 44.5 | Very low | 187 Ų | 187 | 140.1 Ų | 140.1 | 71% | 0.706 | 77% | 0.772 | S | S | * | * | | | trans | -77.4 | 130 | 160.1 | -151.3 | 177.8 | -170.6 | 176.9 | -0.4 | 106.1 | R78 | R78-R80 PolarHBondContact O-N 3.05Å; R78-R80 VanDerWaalsContact O-N 3.16Å |
| 81 | T | 44.2 | Very low | 43.7 | Very low | 131 Ų | 131 | 141.5 Ų | 141.5 | 80% | 0.804 | 78% | 0.782 | S | S | * | * | | | trans | -35.4 | 128 | -177.9 | -29.4 | 0 | 0 | 0 | 0 | 114.7 | | |
| 82 | C | 37.8 | Very low | 43.7 | Very low | 123 Ų | 123 | 141.6 Ų | 141.6 | 83% | 0.831 | 78% | 0.784 | S | S | * | * | | | trans | -143 | 105.2 | 155.2 | -85.9 | 0 | 0 | 0 | 0 | 110.2 | | |
| 83 | T | 48.4 | Very low | 43 | Very low | 124 Ų | 124 | 142.8 Ų | 142.8 | 76% | 0.761 | 79% | 0.793 | S | S | * | * | | | trans | -40.3 | 129 | 157.8 | 30.5 | 0 | 0 | 0 | 0 | 113.2 | | |
| 84 | F | 38.5 | Very low | 42.3 | Very low | 177 Ų | 177 | 136 Ų | 136 | 78% | 0.776 | 78% | 0.779 | S | S | * | * | | | trans | -152.1 | 119 | 145.6 | -96.3 | -58.5 | 0 | 0 | 0 | 112.8 | | |
| 85 | F | 35.9 | Very low | 42.7 | Very low | 185 Ų | 185 | 136.3 Ų | 136.3 | 81% | 0.811 | 79% | 0.786 | S | S | * | * | | | trans | 76.5 | 100.6 | 155.1 | -64.3 | -68.4 | 0 | 0 | 0 | 121.6 | | |
| 86 | S | 48.9 | Very low | 42.7 | Very low | 109 Ų | 109 | 141.2 Ų | 141.2 | 76% | 0.762 | 81% | 0.806 | S | S | * | * | | | trans | -60 | 163 | 153.3 | -62.8 | 0 | 0 | 0 | 0 | 113.7 | | |
| 87 | P | 35.6 | Very low | 42 | Very low | 118 Ų | 118 | 138.2 Ų | 138.2 | 77% | 0.766 | 80% | 0.798 | S | S | * | * | | | | -122.6 | 119.2 | 116.2 | 33.5 | -24.9 | 0 | 0 | 0 | 111.6 | | |
| 88 | C | 44.6 | Very low | 42.2 | Very low | 110 Ų | 110 | 139.6 Ų | 139.6 | 74% | 0.743 | 81% | 0.808 | S | S | * | * | | | trans | 35.8 | 129.4 | 132.7 | -43.2 | 0 | 0 | 0 | 0 | 117.6 | | |
| 89 | Q | 43.9 | Very low | 41.8 | Very low | 179 Ų | 179 | 134.9 Ų | 134.9 | 84% | 0.836 | 81% | 0.814 | S | S | * | * | | | cis | -166.5 | 138.7 | 22.9 | -57.3 | 175.5 | 0 | 0 | 0 | 107.5 | | |
| 90 | T | 38.2 | Very low | 42 | Very low | 143 Ų | 143 | 134.2 Ų | 134.2 | 88% | 0.877 | 81% | 0.812 | S | S | * | * | | | trans | -158.6 | 116.9 | 139.3 | 39.3 | 0 | 0 | 0 | 0 | 107.7 | C92 | T90-C92 PolarHBondContact O-N 3.01Š|
| 91 | S | 37.2 | Very low | 41.6 | Very low | 125 Ų | 125 | 130.6 Ų | 130.6 | 87% | 0.874 | 82% | 0.816 | S | S | * | * | | | trans | -50.8 | 128.4 | -173.6 | -50.6 | 0 | 0 | 0 | 0 | 113.2 | | |
| 92 | C | 41.8 | Very low | 41.4 | Very low | 128 Ų | 128 | 131.2 Ų | 131.2 | 87% | 0.865 | 81% | 0.814 | S | S | * | * | | | trans | -51.9 | 144 | 165.6 | -56.9 | 0 | 0 | 0 | 0 | 111.7 | T90 | T90-C92 PolarHBondContact O-N 3.01Š|
| 93 | S | 37.6 | Very low | 41.4 | Very low | 127 Ų | 127 | 135.3 Ų | 135.3 | 89% | 0.888 | 82% | 0.819 | S | S | * | * | | | trans | -158.9 | 110.1 | 134.5 | -150.5 | 0 | 0 | 0 | 0 | 112.6 | | |
| 94 | G | 34.6 | Very low | 41 | Very low | 64 Ų | 64 | 138.7 Ų | 138.7 | 66% | 0.66 | 83% | 0.825 | S | S | * | * | | | trans | 68.7 | 92.8 | 138.5 | 0 | 0 | 0 | 0 | 0 | 119.6 | L96 | G94-L96 PolarHBondContact O-N 2.95Š|
| 95 | S | 51.2 | Low | 40.8 | Very low | 126 Ų | 126 | 136 Ų | 136 | 88% | 0.881 | 83% | 0.829 | S | S | * | * | | | trans | -72.2 | 103.4 | 143.3 | 58.6 | 0 | 0 | 0 | 0 | 109.2 | | |
| 96 | L | 43.8 | Very low | 40.9 | Very low | 169 Ų | 169 | 135.3 Ų | 135.3 | 89% | 0.885 | 83% | 0.832 | S | S | * | * | | | trans | -126.8 | 113.9 | 160.9 | -107.8 | 86.9 | 0 | 0 | 0 | 104.8 | G94 | G94-L96 PolarHBondContact O-N 2.95Š|
| 97 | G | 41.3 | Very low | 40.2 | Very low | 71 Ų | 71 | 133.1 Ų | 133.1 | 73% | 0.732 | 83% | 0.826 | S | S | * | * | | | | 108.8 | 109.9 | 65.7 | 0 | 0 | 0 | 0 | 0 | 106.3 | G99 | G97-G99 PolarHBondContact O-N 3.3Š|
| 98 | F | 46.1 | Very low | 40.4 | Very low | 231 Ų | 231 | 135.8 Ų | 135.8 | 100% | 1.013 | 83% | 0.828 | S | S | * | * | | | trans | -52 | 123.3 | 170.8 | -98.9 | -102 | 0 | 0 | 0 | 109.3 | | |
| 99 | G | 41 | Very low | 39.9 | Very low | 76 Ų | 76 | 136.4 Ų | 136.4 | 78% | 0.784 | 83% | 0.828 | S | S | * | * | | | trans | -141.5 | 84.5 | -178.7 | 0 | 0 | 0 | 0 | 0 | 110.7 | G97 | G97-G99 PolarHBondContact O-N 3.3Š|
| 100 | S | 42.3 | Very low | 39.8 | Very low | 115 Ų | 115 | 137.5 Ų | 137.5 | 80% | 0.804 | 83% | 0.831 | S | S | * | * | | | trans | -74 | 126.1 | 166.8 | 50.3 | 0 | 0 | 0 | 0 | 110.8 | | |
| 101 | S | 40.5 | Very low | 39.9 | Very low | 112 Ų | 112 | 135.9 Ų | 135.9 | 78% | 0.783 | 82% | 0.822 | S | S | * | * | | | trans | -179.7 | 126.9 | 137 | 46.1 | 0 | 0 | 0 | 0 | 112.1 | | |
| 102 | N | 40.3 | Very low | 40.1 | Very low | 144 Ų | 144 | 134.8 Ų | 134.8 | 77% | 0.77 | 82% | 0.815 | S | S | * | * | | | trans | -52.3 | 148.4 | 156.3 | -61.5 | -56.2 | 0 | 0 | 0 | 110 | | |
| 103 | F | 38.2 | Very low | 40.1 | Very low | 209 Ų | 209 | 136.7 Ų | 136.7 | 92% | 0.917 | 82% | 0.816 | S | S | * | * | | | | -177.5 | 141.4 | 127.7 | -80.3 | -58.1 | 0 | 0 | 0 | 109.9 | | |
| 104 | Q | 40.3 | Very low | 40.1 | Very low | 194 Ų | 194 | 134 Ų | 134 | 91% | 0.907 | 81% | 0.808 | S | S | * | * | | | trans | -77.2 | 140.6 | -176.2 | -58.7 | 163.6 | -3.4 | 0 | 0 | 111 | | |
| 105 | S | 33 | Very low | 40.6 | Very low | 121 Ų | 121 | 141.8 Ų | 141.8 | 85% | 0.846 | 82% | 0.824 | S | S | * | * | | | trans | -168.7 | 145.7 | 139.3 | 59.6 | 0 | 0 | 0 | 0 | 112.8 | | |
| 106 | I | 38.2 | Very low | 40 | Very low | 170 Ų | 170 | 139.2 Ų | 139.2 | 87% | 0.872 | 82% | 0.818 | S | S | * | * | | | trans | -60.2 | 142.7 | -174.5 | -73.2 | 138.1 | 0 | 0 | 0 | 113.6 | | |
| 107 | G | 34.5 | Very low | 40.1 | Very low | 63 Ų | 63 | 137.3 Ų | 137.3 | 65% | 0.649 | 82% | 0.818 | S | S | * | * | | | trans | 163.2 | 83.1 | 159.4 | 0 | 0 | 0 | 0 | 0 | 117.4 | | |
| 108 | H | 39.2 | Very low | 40.1 | Very low | 174 Ų | 174 | 137.7 Ų | 137.7 | 81% | 0.806 | 82% | 0.822 | S | S | * | * | | | trans | 62.9 | 106.8 | 145.7 | -67.5 | -89.5 | 0 | 0 | 0 | 121.5 | | |
| 109 | V | 35.6 | Very low | 40 | Very low | 123 Ų | 123 | 129.5 Ų | 129.5 | 75% | 0.745 | 80% | 0.803 | S | S | * | * | | | trans | 60.6 | 98.5 | 136 | -166.7 | 0 | 0 | 0 | 0 | 118.3 | | |
| 110 | F | 41.1 | Very low | 39.7 | Very low | 203 Ų | 203 | 136.2 Ų | 136.2 | 89% | 0.89 | 81% | 0.811 | S | S | * | * | | | trans | -112.9 | 126 | 149.9 | -71 | -79.3 | 0 | 0 | 0 | 109.1 | S112 | F110-S112 PolarHBondContact O-N 3.45Š|
| 111 | P | 40.1 | Very low | 39.5 | Very low | 108 Ų | 108 | 139.7 Ų | 139.7 | 70% | 0.701 | 81% | 0.814 | S | S | * | * | | | trans | -78.7 | 119.2 | 167.6 | 30.7 | -27.7 | 0 | 0 | 0 | 109.8 | | |
| 112 | S | 41.8 | Very low | 39.3 | Very low | 103 Ų | 103 | 139.8 Ų | 139.8 | 72% | 0.72 | 82% | 0.815 | S | S | * | * | | | trans | 41.4 | 123.3 | 135.9 | 64.1 | 0 | 0 | 0 | 0 | 119.2 | F110 | F110-S112 PolarHBondContact O-N 3.45Š|
| 113 | L | 41.3 | Very low | 39.3 | Very low | 168 Ų | 168 | 140.2 Ų | 140.2 | 88% | 0.88 | 82% | 0.822 | S | S | * | * | | | | -169.6 | 110.8 | 89 | -164.6 | 62.5 | 0 | 0 | 0 | 109 | | |
| 114 | G | 38 | Very low | 39.2 | Very low | 70 Ų | 70 | 133.9 Ų | 133.9 | 72% | 0.722 | 82% | 0.816 | S | S | * | * | | | trans | -72.1 | 147.2 | -179 | 0 | 0 | 0 | 0 | 0 | 112.9 | G116 | G114-G116 PolarHBondContact O-N 3.26Š|
| 115 | F | 44.8 | Very low | 39.2 | Very low | 228 Ų | 228 | 133.9 Ų | 133.9 | 100% | 1 | 82% | 0.815 | S | S | * | * | | | trans | -64.7 | 104.5 | 160.6 | -102.1 | -100.7 | 0 | 0 | 0 | 108.9 | | |
| 116 | G | 38.8 | Very low | 39.5 | Very low | 72 Ų | 72 | 133.5 Ų | 133.5 | 74% | 0.742 | 81% | 0.813 | S | S | * | * | | | trans | -101.9 | 113.8 | 168.9 | 0 | 0 | 0 | 0 | 0 | 109.9 | G114 G118 | G114-G116 PolarHBondContact O-N 3.26Å; G116-G118 PolarHBondContact O-N 3.33Å |
| 117 | S | 46.5 | Very low | 40 | Very low | 129 Ų | 129 | 131 Ų | 131 | 90% | 0.902 | 81% | 0.807 | S | S | * | * | | | trans | -67.7 | 109.3 | 170 | 64.6 | 0 | 0 | 0 | 0 | 109.6 | | |
| 118 | G | 41.5 | Very low | 40.4 | Very low | 78 Ų | 78 | 134.5 Ų | 134.5 | 80% | 0.804 | 81% | 0.811 | S | S | * | * | | | trans | -100.9 | 112.7 | 174.8 | 0 | 0 | 0 | 0 | 0 | 111.1 | G116 | G116-G118 PolarHBondContact O-N 3.33Š|
| 119 | G | 42.2 | Very low | 40.8 | Very low | 59 Ų | 59 | 132.6 Ų | 132.6 | 61% | 0.608 | 81% | 0.806 | S | S | * | * | | | trans | -85.8 | 178.3 | 166.5 | 0 | 0 | 0 | 0 | 0 | 112.8 | | |
| 120 | F | 36.6 | Very low | 41 | Very low | 217 Ų | 217 | 136.6 Ų | 136.6 | 95% | 0.952 | 81% | 0.813 | S | S | * | * | | | trans | 102.3 | 133.1 | 165.2 | -45.7 | -64.5 | 0 | 0 | 0 | 118.4 | | |
| 121 | Q | 37.4 | Very low | 41 | Very low | 189 Ų | 189 | 132.8 Ų | 132.8 | 88% | 0.883 | 81% | 0.812 | S | S | * | * | | | trans | -76.3 | 148.8 | -171.8 | -60.3 | 159.2 | 2.8 | 0 | 0 | 111.4 | | |
| 122 | S | 36.3 | Very low | 40.9 | Very low | 113 Ų | 113 | 132.6 Ų | 132.6 | 79% | 0.79 | 81% | 0.813 | S | S | * | * | | | trans | -169.6 | 120.9 | 135.8 | 42.2 | 0 | 0 | 0 | 0 | 113.1 | | |
| 123 | V | 39.7 | Very low | 41 | Very low | 154 Ų | 154 | 136 Ų | 136 | 93% | 0.933 | 82% | 0.822 | S | S | * | * | | | trans | 30.8 | 115.5 | 133.5 | -175.6 | 0 | 0 | 0 | 0 | 118.6 | | |
| 124 | G | 35.9 | Very low | 41 | Very low | 75 Ų | 75 | 132.7 Ų | 132.7 | 77% | 0.773 | 81% | 0.813 | S | S | * | * | | | trans | 163.8 | 118.9 | 158.3 | 0 | 0 | 0 | 0 | 0 | 113.5 | | |
| 125 | H | 40.7 | Very low | 41.4 | Very low | 194 Ų | 194 | 136 Ų | 136 | 90% | 0.898 | 82% | 0.824 | S | S | * | * | | | trans | -39.8 | 131 | -178.1 | -74 | -73.1 | 0 | 0 | 0 | 117.4 | | |
| 126 | S | 38.8 | Very low | 41 | Very low | 114 Ų | 114 | 135.9 Ų | 135.9 | 80% | 0.797 | 82% | 0.817 | S | S | * | * | | | | -176.6 | 145.3 | 124.6 | -84.6 | 0 | 0 | 0 | 0 | 112.3 | | |
| 127 | P | 49.2 | Very low | 41.3 | Very low | 116 Ų | 116 | 137.1 Ų | 137.1 | 75% | 0.753 | 81% | 0.814 | S | S | * | * | | | trans | -90.8 | 122.3 | -179.7 | 34.3 | -26.3 | 0 | 0 | 0 | 109.7 | | |
| 128 | N | 42.4 | Very low | 41.2 | Very low | 138 Ų | 138 | 136 Ų | 136 | 74% | 0.738 | 81% | 0.806 | S | S | * | * | | | trans | -173.2 | 116 | 139.4 | -103 | -35.2 | 0 | 0 | 0 | 112 | | |
| 129 | I | 48.7 | Very low | 41.4 | Very low | 133 Ų | 133 | 140.2 Ų | 140.2 | 68% | 0.682 | 80% | 0.803 | S | S | * | * | | | trans | 32.7 | 97.3 | 130.8 | -48.5 | 170.1 | 0 | 0 | 0 | 114.4 | | |
| 130 | F | 39.8 | Very low | 41.3 | Very low | 207 Ų | 207 | 147.7 Ų | 147.7 | 91% | 0.908 | 81% | 0.814 | S | S | * | * | | | trans | -163.7 | 103.7 | 134.4 | -82.9 | -62.2 | 0 | 0 | 0 | 108.1 | S132 | F130-S132 PolarHBondContact O-N 3.38Š|
| 131 | S | 39.8 | Very low | 41.3 | Very low | 124 Ų | 124 | 148.7 Ų | 148.7 | 87% | 0.867 | 81% | 0.812 | S | S | * | * | | | trans | -58.9 | 126.9 | 173.2 | -57.8 | 0 | 0 | 0 | 0 | 109.8 | L133 | S131-L133 PolarHBondContact O-N 3.17Š|
| 132 | S | 39.8 | Very low | 41.4 | Very low | 104 Ų | 104 | 144 Ų | 144 | 73% | 0.727 | 80% | 0.798 | S | S | * | * | | | trans | -57.6 | 117.5 | 176.4 | 46.1 | 0 | 0 | 0 | 0 | 110.5 | F130 S134 | F130-S132 PolarHBondContact O-N 3.38Å; S132-S134 PolarHBondContact O-N 2.93Å; S132-S134 PolarHBondContact O-OG 3.21Å |
| 133 | L | 43.8 | Very low | 41.9 | Very low | 173 Ų | 173 | 145.1 Ų | 145.1 | 91% | 0.906 | 80% | 0.8 | S | S | * | * | | | trans | -60.6 | 100.6 | 171.3 | -159.6 | 81.7 | 0 | 0 | 0 | 107.5 | S131 C135 | S131-L133 PolarHBondContact O-N 3.17Å; L133-C135 PolarHBondContact O-N 3.01Å; L133-C135 VanDerWaalsContact O-N 3.15Å |
| 134 | S | 41.3 | Very low | 42.2 | Very low | 99 Ų | 99 | 146.2 Ų | 146.2 | 69% | 0.692 | 79% | 0.792 | S | S | * | * | | | trans | -67.6 | 111.8 | -178.5 | -55.9 | 0 | 0 | 0 | 0 | 108.6 | S132 R136 | S132-S134 PolarHBondContact O-N 2.93Å; S132-S134 PolarHBondContact O-OG 3.21Å; S134-R136 VanDerWaalsContact C-N 3.31Å; S134-R136 PolarHBondContact O-N 2.93Å |
| 135 | C | 46 | Very low | 42.7 | Very low | 141 Ų | 141 | 152.4 Ų | 152.4 | 95% | 0.953 | 80% | 0.799 | S | S | * | * | | | trans | -60 | 93.3 | 164.9 | -74.6 | 0 | 0 | 0 | 0 | 109.1 | L133 | L133-C135 PolarHBondContact O-N 3.01Å; L133-C135 VanDerWaalsContact O-N 3.15Å |
| 136 | R | 35.6 | Very low | 42.4 | Very low | 224 Ų | 224 | 149.1 Ų | 149.1 | 85% | 0.845 | 80% | 0.797 | S | S | * | * | | | trans | -115.7 | 91 | 171.5 | -157 | 175.8 | 175.5 | -159.1 | -1.6 | 108.7 | S134 S138 | S134-R136 VanDerWaalsContact C-N 3.31Å; S134-R136 PolarHBondContact O-N 2.93Å; R136-S138 PolarHBondContact O-N 2.88Å; R136-S138 VanDerWaalsContact O-N 3.16Å |
| 137 | S | 46 | Very low | 42.6 | Very low | 98 Ų | 98 | 149 Ų | 149 | 69% | 0.685 | 80% | 0.796 | S | S | * | * | | | trans | -73.1 | 98 | 170.1 | -155.9 | 0 | 0 | 0 | 0 | 108.4 | F139 | S137-F139 WeakPolarHBondContact OG-CD2 3.18Å; S137-F139 WeakPolarHBondContact OG-CE2 3.49Å |
| 138 | S | 43.1 | Very low | 42.6 | Very low | 105 Ų | 105 | 155 Ų | 155 | 73% | 0.734 | 80% | 0.804 | S | S | * | * | | | trans | -109.7 | 87.9 | 170.3 | 67.3 | 0 | 0 | 0 | 0 | 109.2 | R136 | R136-S138 PolarHBondContact O-N 2.88Å; R136-S138 VanDerWaalsContact O-N 3.16Å |
| 139 | F | 45.3 | Very low | 43 | Very low | 167 Ų | 167 | 153.4 Ų | 153.4 | 73% | 0.732 | 80% | 0.804 | S | S | * | * | | | trans | -77.4 | 136.9 | 168.8 | -71.1 | -77.4 | 0 | 0 | 0 | 110.3 | S137 | S137-F139 WeakPolarHBondContact OG-CD2 3.18Å; S137-F139 WeakPolarHBondContact OG-CE2 3.49Å |
| 140 | Y | 40.6 | Very low | 43.3 | Very low | 216 Ų | 216 | 152.2 Ų | 152.2 | 85% | 0.847 | 81% | 0.807 | S | S | * | * | | | trans | 79.5 | 93.4 | 168.4 | -56.4 | -78.4 | 0 | 0 | 0 | 119.2 | | |
| 141 | R | 36.9 | Very low | 43.4 | Very low | 238 Ų | 238 | 153.8 Ų | 153.8 | 90% | 0.898 | 81% | 0.807 | S | S | * | * | | | trans | -130.2 | 122.4 | 135.2 | -89 | -161.7 | 179.7 | -141.2 | 1.9 | 109.4 | T143 | R141-T143 PolarHBondContact O-N 3.15Š|
| 142 | P | 40.3 | Very low | 43.2 | Very low | 92 Ų | 92 | 153.4 Ų | 153.4 | 60% | 0.597 | 80% | 0.804 | S | S | * | * | | | trans | -75.1 | 114.6 | 164.8 | 30.1 | -27.7 | 0 | 0 | 0 | 107.7 | F144 | P142-F144 HydrophobicContact CB-CD2 4.2Å; P142-F144 HydrophobicContact CB-CE2 3.98Å; P142-F144 HydrophobicContact CG-CD2 4.03Å; P142-F144 HydrophobicContact CG-CE2 3.59Å; P142-F144 HydrophobicContact CG-CZ 4.39Å; P142-F144 PolarHBondContact O-N 3.4Å |
| 143 | T | 46.6 | Very low | 43.2 | Very low | 136 Ų | 136 | 156.2 Ų | 156.2 | 83% | 0.834 | 81% | 0.81 | S | S | * | * | | | trans | -67.7 | 87.3 | 159.7 | 24.2 | 0 | 0 | 0 | 0 | 107.6 | R141 F145 | R141-T143 PolarHBondContact O-N 3.15Å; T143-F145 PolarHBondContact O-N 3.34Å |
| 144 | F | 45.5 | Very low | 43.7 | Very low | 176 Ų | 176 | 153.1 Ų | 153.1 | 77% | 0.772 | 80% | 0.803 | S | S | * | * | | | trans | -59.8 | 120.1 | 161 | -74.9 | -79.6 | 0 | 0 | 0 | 107.4 | P142 S146 | P142-F144 HydrophobicContact CB-CD2 4.2Å; P142-F144 HydrophobicContact CB-CE2 3.98Å; P142-F144 HydrophobicContact CG-CD2 4.03Å; P142-F144 HydrophobicContact CG-CE2 3.59Å; P142-F144 HydrophobicContact CG-CZ 4.39Å; P142-F144 PolarHBondContact O-N 3.4Å; F144-S146 PolarHBondContact O-N 2.86Å |
| 145 | F | 46.6 | Very low | 44.1 | Very low | 206 Ų | 206 | 158 Ų | 158 | 90% | 0.904 | 81% | 0.812 | S | S | * | * | | | trans | -51.3 | 109.3 | 164.5 | -80.5 | -96.8 | 0 | 0 | 0 | 108.5 | T143 S147 | T143-F145 PolarHBondContact O-N 3.34Å; F145-S147 PolarHBondContact O-N 3.16Å |
| 146 | S | 35.3 | Very low | 44.6 | Very low | 125 Ų | 125 | 159.4 Ų | 159.4 | 87% | 0.874 | 81% | 0.805 | S | S | * | * | | | trans | -70.3 | 92.2 | 161.2 | -77.5 | 0 | 0 | 0 | 0 | 107.5 | F144 R148 | F144-S146 PolarHBondContact O-N 2.86Å; S146-R148 PolarHBondContact O-N 3.21Å |
| 147 | S | 41.4 | Very low | 44.9 | Very low | 111 Ų | 111 | 153.7 Ų | 153.7 | 78% | 0.776 | 80% | 0.796 | S | S | * | * | | | trans | -53.6 | 122.3 | 159.5 | -178.5 | 0 | 0 | 0 | 0 | 108.3 | F145 S149 | F145-S147 PolarHBondContact O-N 3.16Å; S147-S149 PolarHBondContact O-N 3.47Å |
| 148 | R | 49.3 | Very low | 45 | Very low | 243 Ų | 243 | 155.5 Ų | 155.5 | 92% | 0.917 | 80% | 0.804 | S | S | * | * | | | trans | -67.7 | 113.6 | 178.5 | -175.1 | -176.3 | -170.8 | -161.2 | 3.3 | 108.9 | S146 | S146-R148 PolarHBondContact O-N 3.21Š|
| 149 | S | 50.8 | Low | 45.6 | Very low | 104 Ų | 104 | 156.1 Ų | 156.1 | 73% | 0.727 | 81% | 0.807 | S | S | * | * | | | trans | -111 | 107 | 158.3 | 50.9 | 0 | 0 | 0 | 0 | 109.3 | S147 R151 | S147-S149 PolarHBondContact O-N 3.47Å; S149-R151 PolarHBondContact O-N 3.18Å |
| 150 | S | 55.6 | Low | 46 | Very low | 107 Ų | 107 | 151.6 Ų | 151.6 | 75% | 0.748 | 81% | 0.807 | S | S | * | * | | | trans | 19.3 | 97.5 | 152.6 | 54.3 | 0 | 0 | 0 | 0 | 117.4 | S152 | S150-S152 PolarHBondContact O-N 3.12Š|
| 151 | R | 40.9 | Very low | 46.6 | Very low | 240 Ų | 240 | 146.2 Ų | 146.2 | 91% | 0.906 | 80% | 0.801 | S | S | * | * | | | trans | -69.7 | 114.6 | 149.8 | -78.4 | 179.8 | -179.8 | 164.3 | -0.3 | 107 | S149 L153 | S149-R151 PolarHBondContact O-N 3.18Å; R151-L153 VanDerWaalsContact C-N 3.33Å; R151-L153 PolarHBondContact O-N 2.9Å |
| 152 | S | 37.1 | Very low | 47.1 | Very low | 116 Ų | 116 | 138 Ų | 138 | 81% | 0.811 | 79% | 0.791 | S | S | * | * | | | trans | -58.8 | 97.7 | 161.9 | 39 | 0 | 0 | 0 | 0 | 108.2 | S150 S154 | S150-S152 PolarHBondContact O-N 3.12Å; S152-S154 VanDerWaalsContact C-N 3.3Å; S152-S154 PolarHBondContact O-N 3.13Å |
| 153 | L | 39.8 | Very low | 47.4 | Very low | 164 Ų | 164 | 143 Ų | 143 | 86% | 0.859 | 80% | 0.804 | S | S | * | * | | | trans | -67.1 | 99.9 | 160.1 | -75.1 | 164.8 | 0 | 0 | 0 | 105.6 | R151 F155 | R151-L153 VanDerWaalsContact C-N 3.33Å; R151-L153 PolarHBondContact O-N 2.9Å; L153-F155 PolarHBondContact O-N 3.16Å |
| 154 | S | 53.3 | Low | 47.2 | Very low | 107 Ų | 107 | 151.3 Ų | 151.3 | 75% | 0.748 | 82% | 0.822 | S | S | * | * | | | trans | -47.2 | 115.7 | 165.8 | 47.8 | 0 | 0 | 0 | 0 | 108.1 | S152 Q156 | S152-S154 VanDerWaalsContact C-N 3.3Å; S152-S154 PolarHBondContact O-N 3.13Å; S154-Q156 PolarHBondContact O-N 3.46Å |
| 155 | F | 49.3 | Very low | 47.3 | Very low | 201 Ų | 201 | 150.1 Ų | 150.1 | 88% | 0.882 | 83% | 0.825 | S | S | * | * | | | trans | -51.4 | 113.6 | 169 | -132.8 | -96.5 | 0 | 0 | 0 | 107 | L153 P157 | L153-F155 PolarHBondContact O-N 3.16Å; F155-P157 VanDerWaalsContact O-CD 3.27Å; F155-P157 WeakPolarHBondContact O-CD 3.28Å |
| 156 | Q | 57.8 | Low | 47.4 | Very low | 172 Ų | 172 | 147.2 Ų | 147.2 | 80% | 0.804 | 82% | 0.82 | S | S | * | * | | | trans | -95.2 | 106.1 | 170.7 | -155.8 | -174.4 | -11.1 | 0 | 0 | 106 | S154 T158 | S154-Q156 PolarHBondContact O-N 3.46Å; Q156-T158 PolarHBondContact O-N 3.45Å |
| 157 | P | 41.5 | Very low | 48 | Very low | 103 Ų | 103 | 148.4 Ų | 148.4 | 67% | 0.669 | 82% | 0.817 | S | S | * | * | | | trans | -72.8 | 116.8 | 168.4 | 29 | -29.6 | 0 | 0 | 0 | 107.3 | F155 C159 | F155-P157 VanDerWaalsContact O-CD 3.27Å; F155-P157 WeakPolarHBondContact O-CD 3.28Å; P157-C159 PolarHBondContact O-N 3.33Å |
| 158 | T | 49.1 | Very low | 48.4 | Very low | 137 Ų | 137 | 150.6 Ų | 150.6 | 84% | 0.84 | 82% | 0.82 | S | S | * | * | | | trans | -67.6 | 87.1 | 166.4 | -46.7 | 0 | 0 | 0 | 0 | 107.9 | Q156 G160 | Q156-T158 PolarHBondContact O-N 3.45Å; T158-G160 VanDerWaalsContact C-N 3.35Å; T158-G160 PolarHBondContact O-N 3.25Å; T158-G160 VanDerWaalsContact O-N 3.14Å |
| 159 | C | 55.2 | Low | 48.4 | Very low | 117 Ų | 117 | 144.8 Ų | 144.8 | 79% | 0.791 | 81% | 0.814 | S | S | * | * | | | trans | -76.7 | 90.1 | 165.3 | -172.4 | 0 | 0 | 0 | 0 | 107.7 | P157 | P157-C159 PolarHBondContact O-N 3.33Š|
| 160 | G | 53.7 | Low | 48.2 | Very low | 73 Ų | 73 | 147.5 Ų | 147.5 | 75% | 0.753 | 82% | 0.82 | S | S | * | * | | | trans | -90.9 | 95.7 | 168.3 | 0 | 0 | 0 | 0 | 0 | 109.7 | T158 | T158-G160 VanDerWaalsContact C-N 3.35Å; T158-G160 PolarHBondContact O-N 3.25Å; T158-G160 VanDerWaalsContact O-N 3.14Å |
| 161 | S | 52.3 | Low | 47.7 | Very low | 102 Ų | 102 | 150.4 Ų | 150.4 | 71% | 0.713 | 83% | 0.825 | S | S | * | * | | | trans | -104 | 92.6 | 163.1 | 64.9 | 0 | 0 | 0 | 0 | 108.8 | | |
| 162 | G | 48.3 | Very low | 48.2 | Very low | 67 Ų | 67 | 143.5 Ų | 143.5 | 69% | 0.691 | 82% | 0.818 | S | S | * | * | | | trans | -90.7 | 103.7 | 170 | 0 | 0 | 0 | 0 | 0 | 110.4 | | |
| 163 | F | 45.3 | Very low | 49.1 | Very low | 197 Ų | 197 | 145.8 Ų | 145.8 | 86% | 0.864 | 82% | 0.819 | S | S | * | * | | | trans | -148.1 | 107.2 | 156.8 | -70.3 | -72.9 | 0 | 0 | 0 | 108.5 | | |
| 164 | Y | 43.8 | Very low | 50 | Low | 310 Ų | 310 | 144.2 Ų | 144.2 | 100% | 1.216 | 82% | 0.815 | S | S | * | * | | | trans | -150.1 | 0 | 154.6 | -103.9 | -79.7 | 0 | 0 | 0 | 107.7 | | |