| 1 | M | 43.4 | Very low | 48 | Very low | 250 Ų | 250 | 158.9 Ų | 158.9 | 100% | 1.232 | 87% | 0.873 | S | S | * | * | | | | 0 | 118 | 0 | -84.1 | 159.4 | 153.7 | 0 | 0 | 108.7 | | |
| 2 | T | 36.6 | Very low | 48.6 | Very low | 126 Ų | 126 | 150.3 Ų | 150.3 | 77% | 0.773 | 85% | 0.847 | S | S | * | * | | | trans | -81.7 | 143.6 | -177.1 | 41.1 | 0 | 0 | 0 | 0 | 112.3 | | |
| 3 | S | 42.8 | Very low | 48.7 | Very low | 124 Ų | 124 | 150.5 Ų | 150.5 | 87% | 0.867 | 85% | 0.845 | S | S | * | * | | | trans | -154 | 121 | 139.6 | 58.4 | 0 | 0 | 0 | 0 | 111.4 | | |
| 4 | F | 45.5 | Very low | 49.1 | Very low | 190 Ų | 190 | 148.2 Ų | 148.2 | 83% | 0.833 | 84% | 0.836 | S | S | * | * | | | trans | -87 | 142 | 175.1 | -74.8 | -101 | 0 | 0 | 0 | 109.3 | | |
| 5 | R | 50 | Low | 49.3 | Very low | 262 Ų | 262 | 146.5 Ų | 146.5 | 99% | 0.989 | 83% | 0.83 | S | S | * | * | | | trans | -110.8 | 119.8 | 155.5 | -105.5 | -174.9 | -178.8 | -158.1 | 0.9 | 109.6 | | |
| 6 | K | 48.7 | Very low | 49.3 | Very low | 207 Ų | 207 | 147.8 Ų | 147.8 | 90% | 0.9 | 83% | 0.827 | S | S | * | * | | | trans | -104.7 | 122.7 | -169.1 | -156.6 | 179.4 | -169.2 | -179.2 | 0 | 106.9 | | |
| 7 | G | 50.4 | Low | 49.8 | Very low | 66 Ų | 66 | 146.9 Ų | 146.9 | 68% | 0.68 | 82% | 0.819 | S | S | * | * | | | trans | -137.5 | 81.2 | 163.4 | 0 | 0 | 0 | 0 | 0 | 106.9 | | |
| 8 | S | 47.4 | Very low | 50 | Low | 112 Ų | 112 | 148.8 Ų | 148.8 | 78% | 0.783 | 82% | 0.818 | S | S | * | * | | | | 61.3 | 79.9 | 93.9 | 70.7 | 0 | 0 | 0 | 0 | 113 | | |
| 9 | V | 60 | Low | 50.5 | Low | 135 Ų | 135 | 150.4 Ų | 150.4 | 82% | 0.818 | 82% | 0.816 | S | S | * | * | | | trans | -125.6 | 119.5 | 150.3 | -173.4 | 0 | 0 | 0 | 0 | 106.7 | | |
| 10 | P | 57.3 | Low | 51.1 | Low | 121 Ų | 121 | 152.1 Ų | 152.1 | 79% | 0.786 | 82% | 0.815 | S | S | * | * | | | trans | -70.3 | 147.4 | -172.5 | 27.7 | -32.9 | 0 | 0 | 0 | 112 | G12 | P10-G12 PolarHBondContact O-N 2.87Š|
| 11 | V | 46.6 | Very low | 51.3 | Low | 155 Ų | 155 | 151.3 Ų | 151.3 | 94% | 0.939 | 82% | 0.818 | S | S | * | * | | | trans | -65.8 | 109.5 | 170.5 | 178.3 | 0 | 0 | 0 | 0 | 108.1 | | |
| 12 | G | 54.7 | Low | 51.9 | Low | 55 Ų | 55 | 143.8 Ų | 143.8 | 57% | 0.567 | 80% | 0.796 | S | S | * | * | | | trans | -136.4 | 125.9 | 169.3 | 0 | 0 | 0 | 0 | 0 | 108.4 | P10 V14 | P10-G12 PolarHBondContact O-N 2.87Å; G12-V14 PolarHBondContact O-N 2.71Å |
| 13 | N | 49.4 | Very low | 52.7 | Low | 154 Ų | 154 | 146 Ų | 146 | 82% | 0.824 | 80% | 0.797 | S | S | * | * | | | trans | -46.5 | 101 | 177.2 | -82.2 | -13.6 | 0 | 0 | 0 | 111.5 | T15 | N13-T15 VanDerWaalsContact C-N 3.34Å; N13-T15 PolarHBondContact O-N 2.87Å |
| 14 | V | 54.5 | Low | 53.4 | Low | 118 Ų | 118 | 150.5 Ų | 150.5 | 72% | 0.715 | 80% | 0.795 | S | S | * | * | | | trans | -95.9 | 77.6 | 161.3 | -172.4 | 0 | 0 | 0 | 0 | 107 | G12 | G12-V14 PolarHBondContact O-N 2.71Š|
| 15 | T | 52.3 | Low | 53.9 | Low | 122 Ų | 122 | 148.1 Ų | 148.1 | 75% | 0.748 | 79% | 0.791 | S | S | * | * | | | trans | -65.7 | 131.3 | 157.7 | 37.1 | 0 | 0 | 0 | 0 | 108.1 | N13 | N13-T15 VanDerWaalsContact C-N 3.34Å; N13-T15 PolarHBondContact O-N 2.87Å |
| 16 | E | 49.8 | Very low | 53.7 | Low | 167 Ų | 167 | 141.4 Ų | 141.4 | 78% | 0.78 | 78% | 0.775 | S | S | * | * | | | trans | 77 | 90.4 | 175.8 | -98.9 | -174.9 | 154.4 | 0 | 0 | 118.1 | | |
| 17 | L | 57.1 | Low | 53.8 | Low | 133 Ų | 133 | 140.2 Ų | 140.2 | 70% | 0.696 | 77% | 0.772 | S | S | * | * | | | trans | -97.2 | 91.6 | 154.6 | -95.1 | 157 | 0 | 0 | 0 | 109.2 | F19 | L17-F19 HydrophobicContact CB-CD2 4.4Å; L17-F19 HydrophobicContact CB-CE2 3.98Å; L17-F19 WeakPolarHBondContact O-CD2 3.47Å; L17-F19 PolarHBondContact O-N 3.21Å; L17-F19 VanDerWaalsContact O-N 3.12Å |
| 18 | K | 54.2 | Low | 54 | Low | 181 Ų | 181 | 144 Ų | 144 | 79% | 0.787 | 78% | 0.777 | S | S | * | * | | | trans | -76.1 | 92.4 | 173.7 | -156.1 | 171.8 | -167.1 | 169.6 | 0 | 109.2 | K20 | K18-K20 PolarHBondContact O-N 3.01Š|
| 19 | F | 59.8 | Low | 54.4 | Low | 179 Ų | 179 | 147.3 Ų | 147.3 | 79% | 0.785 | 78% | 0.779 | S | S | * | * | | | trans | -69.5 | 109.1 | 175.5 | -76.5 | -84.9 | 0 | 0 | 0 | 110.5 | L17 | L17-F19 HydrophobicContact CB-CD2 4.4Å; L17-F19 HydrophobicContact CB-CE2 3.98Å; L17-F19 WeakPolarHBondContact O-CD2 3.47Å; L17-F19 PolarHBondContact O-N 3.21Å; L17-F19 VanDerWaalsContact O-N 3.12Å |
| 20 | K | 60.9 | Low | 54.2 | Low | 185 Ų | 185 | 146.5 Ų | 146.5 | 80% | 0.804 | 78% | 0.777 | S | S | * | * | | | trans | -75.9 | 138 | 160 | -70.7 | -177.9 | 178.5 | 179.2 | 0 | 108.4 | K18 A22 | K18-K20 PolarHBondContact O-N 3.01Å; K20-A22 PolarHBondContact O-N 3.08Å |
| 21 | P | 56.2 | Low | 53.9 | Low | 135 Ų | 135 | 150.5 Ų | 150.5 | 88% | 0.877 | 78% | 0.782 | S | S | * | * | | | trans | -68.7 | 98.4 | 177 | 27.5 | -31.9 | 0 | 0 | 0 | 109.5 | H23 | P21-H23 PolarHBondContact O-N 2.75Š|
| 22 | A | 55.6 | Low | 54 | Low | 92 Ų | 92 | 148.8 Ų | 148.8 | 76% | 0.76 | 78% | 0.777 | S | S | * | * | | | trans | -73.7 | 121 | 168.5 | 0 | 0 | 0 | 0 | 0 | 108.8 | K20 R24 | K20-A22 PolarHBondContact O-N 3.08Å; A22-R24 PolarHBondContact O-N 2.97Å; A22-R24 VanDerWaalsContact O-N 3.09Å |
| 23 | H | 54.3 | Low | 54 | Low | 173 Ų | 173 | 148.5 Ų | 148.5 | 80% | 0.801 | 77% | 0.774 | S | S | * | * | | | trans | -43.2 | 109.7 | 175.1 | -169.9 | -88.3 | 0 | 0 | 0 | 110.9 | P21 N25 | P21-H23 PolarHBondContact O-N 2.75Å; H23-N25 PolarHBondContact O-N 3.12Å |
| 24 | R | 56.3 | Low | 54.5 | Low | 218 Ų | 218 | 151.5 Ų | 151.5 | 82% | 0.823 | 78% | 0.78 | S | S | * | * | | | trans | -61 | 106.2 | 178 | -104.5 | -173.1 | 178.4 | -177.3 | 0.1 | 109.3 | A22 N26 | A22-R24 PolarHBondContact O-N 2.97Å; A22-R24 VanDerWaalsContact O-N 3.09Å; R24-N26 VanDerWaalsContact C-N 3.33Å; R24-N26 PolarHBondContact O-N 2.92Å |
| 25 | N | 56.6 | Low | 54.5 | Low | 140 Ų | 140 | 153.6 Ų | 153.6 | 75% | 0.749 | 79% | 0.786 | S | S | * | * | | | trans | -67.8 | 93.4 | 159.2 | -102.7 | -12.4 | 0 | 0 | 0 | 108.1 | H23 Q27 | H23-N25 PolarHBondContact O-N 3.12Å; N25-Q27 PolarHBondContact O-N 2.86Å |
| 26 | N | 45.9 | Very low | 54.8 | Low | 122 Ų | 122 | 157 Ų | 157 | 65% | 0.652 | 79% | 0.791 | S | S | * | * | | | trans | -74.1 | 78.7 | 169.9 | -83 | -8.1 | 0 | 0 | 0 | 109.4 | R24 L28 | R24-N26 VanDerWaalsContact C-N 3.33Å; R24-N26 PolarHBondContact O-N 2.92Å; N26-L28 PolarHBondContact O-N 3.28Å; N26-L28 VanDerWaalsContact O-N 3.1Å |
| 27 | Q | 51.2 | Low | 54.9 | Low | 181 Ų | 181 | 160.7 Ų | 160.7 | 85% | 0.846 | 80% | 0.798 | S | S | * | * | | | trans | -77.3 | 81.1 | 157.6 | -70.2 | -173 | 1.7 | 0 | 0 | 108.3 | N25 | N25-Q27 PolarHBondContact O-N 2.86Š|
| 28 | L | 53.2 | Low | 55.1 | Low | 147 Ų | 147 | 162.1 Ų | 162.1 | 77% | 0.77 | 81% | 0.805 | S | S | * | * | | | trans | -110.9 | 110 | 165.4 | -80.6 | 166.6 | 0 | 0 | 0 | 107.9 | N26 | N26-L28 PolarHBondContact O-N 3.28Å; N26-L28 VanDerWaalsContact O-N 3.1Å |
| 29 | H | 56.8 | Low | 55.3 | Low | 180 Ų | 180 | 164.4 Ų | 164.4 | 83% | 0.833 | 81% | 0.809 | S | S | * | * | | | trans | -48.1 | 128.9 | 173.5 | -101.2 | -153.3 | 0 | 0 | 0 | 111.5 | F31 | H29-F31 PolarHBondContact O-N 3.38Å; H29-F31 VanDerWaalsContact O-N 3.13Å |
| 30 | P | 55.8 | Low | 55.5 | Low | 118 Ų | 118 | 161.6 Ų | 161.6 | 77% | 0.766 | 81% | 0.809 | S | S | * | * | | | trans | -76.5 | 100.3 | 172.1 | 29.8 | -30.4 | 0 | 0 | 0 | 109.4 | S32 | P30-S32 VanDerWaalsContact C-N 3.32Å; P30-S32 PolarHBondContact O-N 3.36Å |
| 31 | F | 51.3 | Low | 55.3 | Low | 205 Ų | 205 | 162 Ų | 162 | 90% | 0.899 | 81% | 0.81 | S | S | * | * | | | trans | -63.7 | 97 | 158.7 | -104.7 | -90.1 | 0 | 0 | 0 | 107.8 | H29 G33 | H29-F31 PolarHBondContact O-N 3.38Å; H29-F31 VanDerWaalsContact O-N 3.13Å; F31-G33 PolarHBondContact O-N 3.29Å |
| 32 | S | 48.1 | Very low | 54.8 | Low | 119 Ų | 119 | 165.7 Ų | 165.7 | 83% | 0.832 | 81% | 0.807 | S | S | * | * | | | trans | -77.2 | 51 | 177.7 | 58.7 | 0 | 0 | 0 | 0 | 111.8 | P30 | P30-S32 VanDerWaalsContact C-N 3.32Å; P30-S32 PolarHBondContact O-N 3.36Å |
| 33 | G | 55.1 | Low | 54.2 | Low | 50 Ų | 50 | 172 Ų | 172 | 52% | 0.515 | 81% | 0.812 | S | S | . | * | | | trans | -81.9 | 120.4 | 165.7 | 0 | 0 | 0 | 0 | 0 | 109 | F31 L35 | F31-G33 PolarHBondContact O-N 3.29Å; G33-L35 PolarHBondContact O-N 3.11Å |
| 34 | K | 60.4 | Low | 54 | Low | 216 Ų | 216 | 172.2 Ų | 172.2 | 94% | 0.939 | 81% | 0.808 | S | S | * | * | | | trans | -62 | 72.8 | 172.3 | -68.5 | 178.8 | -179.3 | 175.6 | 0 | 110.6 | K36 | K34-K36 PolarHBondContact O-N 2.69Å; K34-K36 VanDerWaalsContact O-N 3.11Å |
| 35 | L | 53.3 | Low | 54 | Low | 162 Ų | 162 | 166.2 Ų | 166.2 | 85% | 0.848 | 80% | 0.797 | S | S | * | * | | | trans | -74.6 | 101.7 | 171.8 | -91.9 | 152.8 | 0 | 0 | 0 | 107.3 | G33 R37 | G33-L35 PolarHBondContact O-N 3.11Å; L35-R37 PolarHBondContact O-N 2.96Å |
| 36 | K | 58.7 | Low | 53.4 | Low | 194 Ų | 194 | 168.1 Ų | 168.1 | 84% | 0.843 | 80% | 0.795 | S | S | * | * | | | trans | -49.3 | 112.2 | 168.2 | -76.2 | -178.8 | 178.2 | 178.5 | 0 | 107.6 | K34 L38 | K34-K36 PolarHBondContact O-N 2.69Å; K34-K36 VanDerWaalsContact O-N 3.11Å; K36-L38 VanDerWaalsContact C-N 3.31Å; K36-L38 PolarHBondContact O-N 2.92Å |
| 37 | R | 52.4 | Low | 53.2 | Low | 245 Ų | 245 | 172.1 Ų | 172.1 | 93% | 0.925 | 80% | 0.802 | S | S | * | * | | | trans | -65.5 | 91.4 | 178.5 | -157.5 | 174.4 | -178.1 | -176.3 | 0.5 | 107.7 | L35 R39 | L35-R37 PolarHBondContact O-N 2.96Å; R37-R39 PolarHBondContact O-N 2.94Å; R37-R39 VanDerWaalsContact O-N 3.11Å |
| 38 | L | 61.2 | Low | 52.8 | Low | 163 Ų | 163 | 168.7 Ų | 168.7 | 85% | 0.853 | 78% | 0.782 | S | S | * | * | | | trans | -60.5 | 115 | 171.3 | -71.5 | 170 | 0 | 0 | 0 | 106.9 | K36 | K36-L38 VanDerWaalsContact C-N 3.31Å; K36-L38 PolarHBondContact O-N 2.92Å |
| 39 | R | 58.9 | Low | 52.2 | Low | 228 Ų | 228 | 164.8 Ų | 164.8 | 86% | 0.86 | 78% | 0.777 | S | S | * | * | P | Polyproline II helix | trans | -57.4 | 133.6 | 174.8 | -75.4 | -177.2 | 176 | 167.8 | -1.2 | 108 | R37 K41 | R37-R39 PolarHBondContact O-N 2.94Å; R37-R39 VanDerWaalsContact O-N 3.11Å; R39-K41 PolarHBondContact O-N 2.84Å |
| 40 | P | 62.7 | Low | 51.4 | Low | 121 Ų | 121 | 164 Ų | 164 | 79% | 0.786 | 77% | 0.774 | S | S | * | * | P | Polyproline II helix | trans | -58.2 | 118.2 | 177 | 21.2 | -29.2 | 0 | 0 | 0 | 108.3 | R42 | P40-R42 PolarHBondContact O-N 3.13Å; P40-R42 VanDerWaalsContact O-N 3.12Å |
| 41 | K | 57.3 | Low | 50.8 | Low | 192 Ų | 192 | 161.5 Ų | 161.5 | 84% | 0.835 | 77% | 0.769 | S | S | * | * | P | Polyproline II helix | trans | -60.5 | 116.1 | 167.3 | -74.7 | -176.3 | 176.8 | -178.3 | 0 | 106.2 | R39 Y43 | R39-K41 PolarHBondContact O-N 2.84Å; K41-Y43 PolarHBondContact O-N 2.69Å |
| 42 | R | 46.8 | Very low | 50.3 | Low | 213 Ų | 213 | 163.4 Ų | 163.4 | 80% | 0.804 | 77% | 0.771 | S | S | * | * | | | trans | -60 | 110.7 | 171.3 | -74.8 | -179.8 | 173.4 | 177.8 | -3.3 | 107.3 | P40 Y44 | P40-R42 PolarHBondContact O-N 3.13Å; P40-R42 VanDerWaalsContact O-N 3.12Å; R42-Y44 HydrophobicContact CB-CE2 4.31Å; R42-Y44 PolarHBondContact O-N 2.77Å |
| 43 | Y | 42.8 | Very low | 49.8 | Very low | 225 Ų | 225 | 168.7 Ų | 168.7 | 88% | 0.882 | 77% | 0.773 | S | S | * | * | | | trans | -68.7 | 111.6 | 164.4 | -92 | -92.2 | 0 | 0 | 0 | 106.9 | K41 | K41-Y43 PolarHBondContact O-N 2.69Š|
| 44 | Y | 50.3 | Low | 48.9 | Very low | 178 Ų | 178 | 172.5 Ų | 172.5 | 70% | 0.698 | 79% | 0.788 | S | S | * | * | | | trans | -78.1 | 122.8 | 165.6 | -77 | -90.3 | 0 | 0 | 0 | 107.5 | R42 Y46 | R42-Y44 HydrophobicContact CB-CE2 4.31Å; R42-Y44 PolarHBondContact O-N 2.77Å; Y44-Y46 PolarHBondContact O-N 3.11Å; Y44-Y46 VanDerWaalsContact O-N 3.15Å |
| 45 | P | 55.3 | Low | 47.7 | Very low | 91 Ų | 91 | 164 Ų | 164 | 59% | 0.591 | 76% | 0.762 | S | S | * | * | | | trans | -64.9 | 115.9 | 171 | 26.6 | -31.3 | 0 | 0 | 0 | 108 | Y47 | P45-Y47 VanDerWaalsContact C-N 3.27Å; P45-Y47 HydrophobicContact CB-CD2 4.16Å; P45-Y47 HydrophobicContact CB-CE2 4.11Å; P45-Y47 HydrophobicContact CG-CD2 3.97Å; P45-Y47 HydrophobicContact CG-CE2 3.61Å; P45-Y47 PolarHBondContact O-N 3.1Å |
| 46 | Y | 44.6 | Very low | 46.8 | Very low | 180 Ų | 180 | 166.5 Ų | 166.5 | 71% | 0.706 | 76% | 0.761 | S | S | * | * | | | trans | -65.6 | 96.4 | 159.4 | -93.9 | -95.6 | 0 | 0 | 0 | 106.8 | Y44 Y48 | Y44-Y46 PolarHBondContact O-N 3.11Å; Y44-Y46 VanDerWaalsContact O-N 3.15Å; Y46-Y48 VanDerWaalsContact C-N 3.33Å; Y46-Y48 PolarHBondContact O-N 3.03Å |
| 47 | Y | 41.2 | Very low | 45.8 | Very low | 206 Ų | 206 | 167.3 Ų | 167.3 | 81% | 0.808 | 76% | 0.761 | S | S | * | * | | | trans | -66 | 93 | 170.6 | -86 | -92.1 | 0 | 0 | 0 | 108.8 | P45 G49 | P45-Y47 VanDerWaalsContact C-N 3.27Å; P45-Y47 HydrophobicContact CB-CD2 4.16Å; P45-Y47 HydrophobicContact CB-CE2 4.11Å; P45-Y47 HydrophobicContact CG-CD2 3.97Å; P45-Y47 HydrophobicContact CG-CE2 3.61Å; P45-Y47 PolarHBondContact O-N 3.1Å; Y47-G49 PolarHBondContact O-N 3.12Å |
| 48 | Y | 42.2 | Very low | 44.8 | Very low | 109 Ų | 109 | 161.6 Ų | 161.6 | 43% | 0.427 | 76% | 0.758 | S | S | . | * | | | trans | -71.6 | 78.2 | 150.2 | -93.5 | -99 | 0 | 0 | 0 | 107.6 | Y46 H50 P93 Y95 | Y46-Y48 VanDerWaalsContact C-N 3.33Å; Y46-Y48 PolarHBondContact O-N 3.03Å; Y48-H50 VanDerWaalsContact C-N 3.3Å; Y48-H50 PolarHBondContact O-N 3.27Å; Y48-P93 HydrophobicContact CE1-CG 4.49Å; Y48-P93 PolarHBondContact OH-O 3.18Å; Y48-Y95 AromaticContact CE1-CD2 3.62Å; Y48-Y95 HydrophobicContact CE1-CD2 3.62Å; Y48-Y95 HydrophobicContact CE1-CG 4.13Å; Y48-Y95 AromaticContact CZ-CD2 3.88Å; Y48-Y95 VanDerWaalsContact OH-CB 3.27Å; Y48-Y95 WeakPolarHBondContact OH-CB 3.36Å; Y48-Y95 WeakPolarHBondContact OH-CD2 3.27Å; Y48-Y95 PolarHBondContact OH-N 3.12Å |
| 49 | G | 41.1 | Very low | 43.7 | Very low | 65 Ų | 65 | 158.5 Ų | 158.5 | 67% | 0.67 | 75% | 0.75 | S | S | * | * | | | trans | -67.1 | 92.1 | 167 | 0 | 0 | 0 | 0 | 0 | 108.9 | Y47 G51 | Y47-G49 PolarHBondContact O-N 3.12Å; G49-G51 PolarHBondContact O-N 3.03Å |
| 50 | H | 41 | Very low | 42.6 | Very low | 165 Ų | 165 | 159.3 Ų | 159.3 | 76% | 0.764 | 75% | 0.753 | S | S | * | * | | | trans | -60.7 | 86.1 | 150.3 | -100.5 | 48.8 | 0 | 0 | 0 | 106.5 | Y48 W52 | Y48-H50 VanDerWaalsContact C-N 3.3Å; Y48-H50 PolarHBondContact O-N 3.27Å; H50-W52 PolarHBondContact O-N 2.97Å; H50-W52 VanDerWaalsContact O-N 3.14Å |
| 51 | G | 42 | Very low | 41.3 | Very low | 65 Ų | 65 | 163.4 Ų | 163.4 | 67% | 0.67 | 76% | 0.755 | S | S | * | * | | | trans | -67.1 | 107.3 | 170.9 | 0 | 0 | 0 | 0 | 0 | 107.9 | G49 W53 | G49-G51 PolarHBondContact O-N 3.03Å; G51-W53 PolarHBondContact O-N 3.15Å |
| 52 | W | 40.2 | Very low | 40.4 | Very low | 244 Ų | 244 | 160.3 Ų | 160.3 | 92% | 0.924 | 76% | 0.757 | S | S | * | * | | | trans | -58.4 | 99.6 | 168.7 | -75.1 | 61.7 | 0 | 0 | 0 | 107.9 | H50 P54 | H50-W52 PolarHBondContact O-N 2.97Å; H50-W52 VanDerWaalsContact O-N 3.14Å; W52-P54 WeakPolarHBondContact O-CD 3.46Å |
| 53 | W | 38.7 | Very low | 40 | Very low | 231 Ų | 231 | 153.2 Ų | 153.2 | 88% | 0.875 | 74% | 0.739 | S | S | * | * | | | trans | -70.6 | 120.4 | 165 | -109.7 | 69.9 | 0 | 0 | 0 | 107.6 | G51 G55 | G51-W53 PolarHBondContact O-N 3.15Å; W53-G55 VanDerWaalsContact C-N 3.31Å; W53-G55 PolarHBondContact O-N 3.03Å |
| 54 | P | 35.5 | Very low | 39.6 | Very low | 130 Ų | 130 | 154.1 Ų | 154.1 | 84% | 0.844 | 74% | 0.741 | S | S | * | * | | | trans | -81.5 | 89.3 | 171.5 | 32.9 | -26.2 | 0 | 0 | 0 | 106 | W52 | W52-P54 WeakPolarHBondContact O-CD 3.46Š|
| 55 | G | 34.8 | Very low | 39.1 | Very low | 37 Ų | 37 | 157 Ų | 157 | 38% | 0.381 | 75% | 0.752 | S | S | . | * | | | trans | -176.2 | 108.5 | -176.6 | 0 | 0 | 0 | 0 | 0 | 111.2 | W53 | W53-G55 VanDerWaalsContact C-N 3.31Å; W53-G55 PolarHBondContact O-N 3.03Å |
| 56 | Y | 35.5 | Very low | 38 | Very low | 215 Ų | 215 | 155.4 Ų | 155.4 | 84% | 0.843 | 75% | 0.752 | S | S | * | * | S | Bend | trans | 75.1 | 95.1 | 156.9 | -60.9 | -88.6 | 0 | 0 | 0 | 116.3 | | |
| 57 | Y | 37.5 | Very low | 37.6 | Very low | 211 Ų | 211 | 154.1 Ų | 154.1 | 83% | 0.827 | 76% | 0.757 | S | S | * | * | | | trans | 65.2 | 98.9 | 145.7 | -70.5 | -88.3 | 0 | 0 | 0 | 117.5 | S59 | Y57-S59 PolarHBondContact O-N 2.95Š|
| 58 | S | 32.1 | Very low | 37.3 | Very low | 125 Ų | 125 | 149.4 Ų | 149.4 | 87% | 0.874 | 75% | 0.754 | S | S | * | * | | | trans | -38.5 | 98 | 157.3 | 46.4 | 0 | 0 | 0 | 0 | 114 | | |
| 59 | S | 37.4 | Very low | 37.1 | Very low | 98 Ų | 98 | 155.7 Ų | 155.7 | 69% | 0.685 | 78% | 0.777 | S | S | * | * | | | trans | -117.1 | 162.2 | 138.8 | -171.9 | 0 | 0 | 0 | 0 | 105.3 | Y57 | Y57-S59 PolarHBondContact O-N 2.95Š|
| 60 | W | 35.2 | Very low | 36.9 | Very low | 244 Ų | 244 | 155.6 Ų | 155.6 | 92% | 0.924 | 78% | 0.777 | S | S | * | * | | | trans | 84.6 | 47.8 | -174 | -48.7 | 83.2 | 0 | 0 | 0 | 116 | | |
| 61 | Y | 35.3 | Very low | 36.9 | Very low | 207 Ų | 207 | 159.1 Ų | 159.1 | 81% | 0.812 | 79% | 0.785 | S | S | * | * | | | trans | -147.3 | 92.2 | 151.9 | -122.7 | -94.1 | 0 | 0 | 0 | 109.4 | P63 | Y61-P63 VanDerWaalsContact CD1-CD 3.49Å; Y61-P63 HydrophobicContact CD1-CG 3.62Å; Y61-P63 HydrophobicContact CE1-CG 3.62Å |
| 62 | S | 38.8 | Very low | 36.8 | Very low | 127 Ų | 127 | 166.9 Ų | 166.9 | 89% | 0.888 | 79% | 0.794 | S | S | * | * | | | trans | -140 | 74.7 | 150.8 | -79 | 0 | 0 | 0 | 0 | 108.4 | | |
| 63 | P | 38.6 | Very low | 36.8 | Very low | 64 Ų | 64 | 162.2 Ų | 162.2 | 42% | 0.416 | 79% | 0.787 | S | S | . | * | | | trans | -83 | 117.9 | 165.8 | 40 | -31 | 0 | 0 | 0 | 105.3 | Y61 | Y61-P63 VanDerWaalsContact CD1-CD 3.49Å; Y61-P63 HydrophobicContact CD1-CG 3.62Å; Y61-P63 HydrophobicContact CE1-CG 3.62Å |
| 64 | W | 34.4 | Very low | 36.7 | Very low | 244 Ų | 244 | 158.3 Ų | 158.3 | 92% | 0.924 | 78% | 0.783 | S | S | * | * | | | trans | 64.4 | 82.3 | 161.6 | -28.2 | 78.8 | 0 | 0 | 0 | 116.6 | | |
| 65 | Y | 39 | Very low | 36.9 | Very low | 240 Ų | 240 | 160 Ų | 160 | 94% | 0.941 | 78% | 0.78 | S | S | * | * | | | trans | -126.3 | 113.1 | 143.2 | -98.4 | -99.5 | 0 | 0 | 0 | 104 | | |
| 66 | G | 33.8 | Very low | 37.5 | Very low | 57 Ų | 57 | 166.4 Ų | 166.4 | 59% | 0.588 | 81% | 0.805 | S | S | * | * | | | | 89.6 | 86.8 | 59.2 | 0 | 0 | 0 | 0 | 0 | 106.9 | | |
| 67 | D | 34.3 | Very low | 37.9 | Very low | 153 Ų | 153 | 163.6 Ų | 163.6 | 82% | 0.818 | 80% | 0.799 | S | S | * | * | | | trans | 33 | 122.9 | 150.3 | -57.8 | -46.1 | 0 | 0 | 0 | 120.7 | | |
| 68 | S | 35.7 | Very low | 38 | Very low | 106 Ų | 106 | 159 Ų | 159 | 74% | 0.741 | 80% | 0.795 | S | S | * | * | | | trans | 63.1 | 133.6 | 161.8 | -60.7 | 0 | 0 | 0 | 0 | 112.9 | | |
| 69 | W | 39.2 | Very low | 38.6 | Very low | 241 Ų | 241 | 161.8 Ų | 161.8 | 91% | 0.913 | 79% | 0.792 | S | S | * | * | | | | -173.8 | 103.2 | 78.5 | -83.6 | 78.5 | 0 | 0 | 0 | 102.2 | | |
| 70 | G | 36.7 | Very low | 38.6 | Very low | 64 Ų | 64 | 163.1 Ų | 163.1 | 66% | 0.66 | 80% | 0.801 | S | S | * | * | | | | 46.1 | 99.6 | 110.3 | 0 | 0 | 0 | 0 | 0 | 113.7 | | |
| 71 | Y | 41.3 | Very low | 39 | Very low | 239 Ų | 239 | 154 Ų | 154 | 94% | 0.937 | 78% | 0.782 | S | S | * | * | | | | -160.4 | 116.3 | 128.7 | -100.1 | -74.3 | 0 | 0 | 0 | 109 | | |
| 72 | R | 38.3 | Very low | 39.7 | Very low | 227 Ų | 227 | 154.2 Ų | 154.2 | 86% | 0.857 | 79% | 0.788 | S | S | * | * | | | trans | -64.6 | 130 | 179.5 | -67.8 | 168.5 | 173.5 | 177.4 | -2.6 | 110 | | |
| 73 | N | 39.8 | Very low | 39.8 | Very low | 147 Ų | 147 | 156.3 Ų | 156.3 | 79% | 0.786 | 79% | 0.788 | S | S | * | * | | | trans | -142.4 | 83.5 | 135.2 | -149.2 | -27.5 | 0 | 0 | 0 | 109.1 | Q75 | N73-Q75 PolarHBondContact O-N 2.99Š|
| 74 | N | 37.7 | Very low | 40.4 | Very low | 148 Ų | 148 | 162.2 Ų | 162.2 | 79% | 0.791 | 81% | 0.807 | S | S | * | * | | | trans | -79.9 | 92.6 | 179 | -85.4 | -14.6 | 0 | 0 | 0 | 109.6 | | |
| 75 | Q | 40.2 | Very low | 41.1 | Very low | 165 Ų | 165 | 162.2 Ų | 162.2 | 77% | 0.771 | 81% | 0.807 | S | S | * | * | | | trans | -140.6 | 98.7 | 155 | -69 | -173.6 | -14.7 | 0 | 0 | 107.4 | N73 | N73-Q75 PolarHBondContact O-N 2.99Š|
| 76 | L | 46.8 | Very low | 41.9 | Very low | 173 Ų | 173 | 158.4 Ų | 158.4 | 91% | 0.906 | 80% | 0.802 | S | S | * | * | S | Bend | trans | 169 | 96.2 | 132.2 | -84.8 | 157.5 | 0 | 0 | 0 | 110.7 | | |
| 77 | H | 43.8 | Very low | 43.1 | Very low | 155 Ų | 155 | 166.4 Ų | 166.4 | 72% | 0.718 | 81% | 0.814 | S | S | * | * | | | trans | 69.9 | 114.5 | 139.3 | -130 | -149.1 | 0 | 0 | 0 | 120.6 | F79 | H77-F79 PolarHBondContact O-N 2.94Š|
| 78 | P | 40.5 | Very low | 44 | Very low | 114 Ų | 114 | 165 Ų | 165 | 74% | 0.74 | 81% | 0.814 | S | S | * | * | | | trans | -83.3 | 97.4 | 175.3 | 34.1 | -28 | 0 | 0 | 0 | 109.3 | S80 | P78-S80 VanDerWaalsContact C-N 3.33Å; P78-S80 PolarHBondContact O-N 2.89Å |
| 79 | F | 44.6 | Very low | 45 | Very low | 184 Ų | 184 | 168.8 Ų | 168.8 | 81% | 0.807 | 82% | 0.817 | S | S | * | * | | | trans | -71.9 | 97.5 | 160.5 | -95.1 | -82.8 | 0 | 0 | 0 | 108.8 | H77 G81 | H77-F79 PolarHBondContact O-N 2.94Å; F79-G81 PolarHBondContact O-N 2.95Å |
| 80 | S | 36.9 | Very low | 45.2 | Very low | 126 Ų | 126 | 166.9 Ų | 166.9 | 88% | 0.881 | 81% | 0.809 | S | S | * | * | | | trans | -62.3 | 74.4 | 168 | 48.9 | 0 | 0 | 0 | 0 | 110.9 | P78 | P78-S80 VanDerWaalsContact C-N 3.33Å; P78-S80 PolarHBondContact O-N 2.89Å |
| 81 | G | 43.4 | Very low | 45.5 | Very low | 52 Ų | 52 | 174.4 Ų | 174.4 | 54% | 0.536 | 82% | 0.82 | S | S | . | * | | | trans | -130.8 | 116.8 | 175.7 | 0 | 0 | 0 | 0 | 0 | 109.4 | F79 L83 | F79-G81 PolarHBondContact O-N 2.95Å; G81-L83 VanDerWaalsContact C-N 3.27Å; G81-L83 PolarHBondContact O-N 3.21Å |
| 82 | K | 49.1 | Very low | 46 | Very low | 213 Ų | 213 | 170.5 Ų | 170.5 | 93% | 0.926 | 80% | 0.804 | S | S | * | * | | | trans | -53.8 | 87.5 | 173.3 | -68.5 | 173.4 | 178.6 | 172.4 | 0 | 110 | K84 | K82-K84 VanDerWaalsContact C-N 3.27Å; K82-K84 PolarHBondContact O-N 3.02Å |
| 83 | L | 42.1 | Very low | 46.7 | Very low | 171 Ų | 171 | 163.6 Ų | 163.6 | 90% | 0.895 | 79% | 0.789 | S | S | * | * | | | trans | -71.6 | 90.1 | 173.2 | -92.8 | 160.3 | 0 | 0 | 0 | 107.4 | G81 R85 | G81-L83 VanDerWaalsContact C-N 3.27Å; G81-L83 PolarHBondContact O-N 3.21Å; L83-R85 PolarHBondContact O-N 3.09Å |
| 84 | K | 51.8 | Low | 46.8 | Very low | 187 Ų | 187 | 166.8 Ų | 166.8 | 81% | 0.813 | 79% | 0.791 | S | S | * | * | | | trans | -49.2 | 112.2 | 161.2 | -82.1 | -179.3 | 175.8 | 177.8 | 0 | 106.5 | K82 L86 | K82-K84 VanDerWaalsContact C-N 3.27Å; K82-K84 PolarHBondContact O-N 3.02Å; K84-L86 PolarHBondContact O-N 2.97Å |
| 85 | R | 47.6 | Very low | 47.2 | Very low | 245 Ų | 245 | 167.8 Ų | 167.8 | 93% | 0.925 | 79% | 0.785 | S | S | * | * | | | trans | -57.2 | 87.5 | 176.1 | -164 | 172.9 | 177.7 | -177.6 | -0.2 | 108.4 | L83 R87 | L83-R85 PolarHBondContact O-N 3.09Å; R85-R87 PolarHBondContact O-N 3.22Å; R85-R87 VanDerWaalsContact O-N 3.08Å |
| 86 | L | 57.2 | Low | 47.4 | Very low | 159 Ų | 159 | 169.5 Ų | 169.5 | 83% | 0.832 | 79% | 0.786 | S | S | * | * | | | trans | -62.3 | 111.4 | 169.6 | -74.4 | 169.1 | 0 | 0 | 0 | 105.9 | K84 | K84-L86 PolarHBondContact O-N 2.97Š|
| 87 | R | 57.7 | Low | 47.1 | Very low | 225 Ų | 225 | 164.4 Ų | 164.4 | 85% | 0.849 | 78% | 0.775 | S | S | * | * | | | trans | -52.5 | 133.3 | 169.6 | -74.9 | 179.6 | 174 | 167.3 | -2 | 107.3 | R85 K89 | R85-R87 PolarHBondContact O-N 3.22Å; R85-R87 VanDerWaalsContact O-N 3.08Å; R87-K89 PolarHBondContact O-N 2.92Å |
| 88 | P | 54.5 | Low | 47.1 | Very low | 124 Ų | 124 | 165 Ų | 165 | 81% | 0.805 | 78% | 0.778 | S | S | * | * | | | trans | -57.5 | 109.1 | 175.5 | -16.5 | 27.1 | 0 | 0 | 0 | 107.9 | R90 | P88-R90 PolarHBondContact O-N 3.14Å; P88-R90 VanDerWaalsContact O-N 3.12Å |
| 89 | K | 55 | Low | 47.1 | Very low | 186 Ų | 186 | 163.3 Ų | 163.3 | 81% | 0.809 | 78% | 0.782 | S | S | * | * | | | trans | -63.9 | 113.3 | 164.8 | -78.4 | -175.7 | 176.7 | -179.5 | 0 | 105 | R87 Y91 | R87-K89 PolarHBondContact O-N 2.92Å; K89-Y91 PolarHBondContact O-N 2.95Å |
| 90 | R | 44.5 | Very low | 47.2 | Very low | 200 Ų | 200 | 165.2 Ų | 165.2 | 76% | 0.755 | 78% | 0.784 | S | S | * | * | | | trans | -59 | 103 | 172.2 | -74.8 | -178.5 | 172.7 | 179.6 | -1.7 | 107.9 | P88 Y92 | P88-R90 PolarHBondContact O-N 3.14Å; P88-R90 VanDerWaalsContact O-N 3.12Å; R90-Y92 HydrophobicContact CB-CD2 4.08Å; R90-Y92 HydrophobicContact CB-CE2 3.71Å; R90-Y92 HydrophobicContact CG-CE2 4.5Å; R90-Y92 PolarHBondContact NH1-OH 2.92Å; R90-Y92 PolarHBondContact O-N 3.07Å |
| 91 | Y | 43.3 | Very low | 47.5 | Very low | 222 Ų | 222 | 170.9 Ų | 170.9 | 87% | 0.871 | 79% | 0.786 | S | S | * | * | | | trans | -71.9 | 107 | 162.3 | -94.7 | -94.4 | 0 | 0 | 0 | 106.9 | K89 P93 | K89-Y91 PolarHBondContact O-N 2.95Å; Y91-P93 WeakPolarHBondContact O-CD 3.43Å |
| 92 | Y | 51.2 | Low | 47.5 | Very low | 157 Ų | 157 | 174.5 Ų | 174.5 | 62% | 0.616 | 80% | 0.8 | S | S | * | * | | | trans | -86.2 | 115.8 | 165.5 | -76.5 | -87.3 | 0 | 0 | 0 | 107.1 | R90 Y94 | R90-Y92 HydrophobicContact CB-CD2 4.08Å; R90-Y92 HydrophobicContact CB-CE2 3.71Å; R90-Y92 HydrophobicContact CG-CE2 4.5Å; R90-Y92 PolarHBondContact NH1-OH 2.92Å; R90-Y92 PolarHBondContact O-N 3.07Å; Y92-Y94 PolarHBondContact O-N 3.43Å |
| 93 | P | 52.5 | Low | 47 | Very low | 82 Ų | 82 | 166.5 Ų | 166.5 | 53% | 0.532 | 78% | 0.778 | S | S | . | * | | | trans | -67.3 | 128.3 | 170.2 | 28.7 | -30.8 | 0 | 0 | 0 | 107.7 | Y48 Y91 Y95 | Y48-P93 HydrophobicContact CE1-CG 4.49Å; Y48-P93 PolarHBondContact OH-O 3.18Å; Y91-P93 WeakPolarHBondContact O-CD 3.43Å; P93-Y95 HydrophobicContact CB-CD2 3.85Å; P93-Y95 HydrophobicContact CB-CE2 3.78Å |
| 94 | Y | 42.6 | Very low | 47 | Very low | 214 Ų | 214 | 168.4 Ų | 168.4 | 84% | 0.839 | 78% | 0.775 | S | S | * | * | | | trans | -94.3 | 101.8 | 167.4 | -95.9 | -97 | 0 | 0 | 0 | 107.3 | Y92 | Y92-Y94 PolarHBondContact O-N 3.43Š|
| 95 | Y | 44.9 | Very low | 46.2 | Very low | 169 Ų | 169 | 171.4 Ų | 171.4 | 66% | 0.663 | 78% | 0.783 | S | S | * | * | | | trans | -103.8 | 104.3 | 170.9 | -80.2 | -91.6 | 0 | 0 | 0 | 109 | Y48 P93 | Y48-Y95 AromaticContact CE1-CD2 3.62Å; Y48-Y95 HydrophobicContact CE1-CD2 3.62Å; Y48-Y95 HydrophobicContact CE1-CG 4.13Å; Y48-Y95 AromaticContact CZ-CD2 3.88Å; Y48-Y95 VanDerWaalsContact OH-CB 3.27Å; Y48-Y95 WeakPolarHBondContact OH-CB 3.36Å; Y48-Y95 WeakPolarHBondContact OH-CD2 3.27Å; Y48-Y95 PolarHBondContact OH-N 3.12Å; P93-Y95 HydrophobicContact CB-CD2 3.85Å; P93-Y95 HydrophobicContact CB-CE2 3.78Å |
| 96 | Y | 45.6 | Very low | 45.7 | Very low | 202 Ų | 202 | 164 Ų | 164 | 79% | 0.792 | 77% | 0.768 | S | S | * | * | | | trans | -67.1 | 130.9 | 160.7 | -104.7 | -100.9 | 0 | 0 | 0 | 108.9 | | |
| 97 | G | 40.8 | Very low | 44.7 | Very low | 66 Ų | 66 | 161.3 Ų | 161.3 | 68% | 0.68 | 76% | 0.763 | S | S | * | * | | | trans | -70.5 | 136.6 | -177.5 | 0 | 0 | 0 | 0 | 0 | 113.8 | | |
| 98 | H | 42.9 | Very low | 43.8 | Very low | 166 Ų | 166 | 161.4 Ų | 161.4 | 77% | 0.769 | 76% | 0.764 | S | S | * | * | | | trans | -134.1 | 108.6 | 162 | -100.6 | 33.6 | 0 | 0 | 0 | 108.2 | | |
| 99 | G | 40 | Very low | 43 | Very low | 80 Ų | 80 | 166.2 Ų | 166.2 | 83% | 0.825 | 77% | 0.767 | S | S | * | * | | | trans | -72.8 | 130.2 | 171.9 | 0 | 0 | 0 | 0 | 0 | 110.3 | | |
| 100 | W | 48.1 | Very low | 41.9 | Very low | 224 Ų | 224 | 162.4 Ų | 162.4 | 85% | 0.848 | 76% | 0.764 | S | S | * | * | | | trans | -130.9 | 119.3 | 167.6 | -74.4 | 70 | 0 | 0 | 0 | 107.6 | | |
| 101 | W | 42.4 | Very low | 41.8 | Very low | 244 Ų | 244 | 158.1 Ų | 158.1 | 92% | 0.924 | 76% | 0.762 | S | S | * | * | | | trans | -42.3 | 140 | 170.3 | -96 | 20.8 | 0 | 0 | 0 | 113.5 | G103 | W101-G103 VanDerWaalsContact C-N 3.31Å; W101-G103 PolarHBondContact O-N 3.29Å |
| 102 | P | 44.9 | Very low | 41.8 | Very low | 129 Ų | 129 | 158.6 Ų | 158.6 | 84% | 0.838 | 76% | 0.763 | S | S | * | * | | | trans | -87.9 | 76.3 | 159.1 | 34.6 | -26.7 | 0 | 0 | 0 | 108.9 | Y104 | P102-Y104 VanDerWaalsContact C-N 3.31Å; P102-Y104 PolarHBondContact O-N 3.41Å |
| 103 | G | 36.6 | Very low | 41.3 | Very low | 45 Ų | 45 | 161.9 Ų | 161.9 | 46% | 0.464 | 78% | 0.776 | S | S | . | * | | | trans | -87.6 | 61.4 | 170.9 | 0 | 0 | 0 | 0 | 0 | 111.5 | W101 | W101-G103 VanDerWaalsContact C-N 3.31Å; W101-G103 PolarHBondContact O-N 3.29Å |
| 104 | Y | 42.7 | Very low | 40.6 | Very low | 211 Ų | 211 | 160.8 Ų | 160.8 | 83% | 0.827 | 78% | 0.779 | S | S | * | * | | | trans | -152.2 | 74.4 | 172.9 | -77.8 | -78.7 | 0 | 0 | 0 | 111.1 | P102 S106 | P102-Y104 VanDerWaalsContact C-N 3.31Å; P102-Y104 PolarHBondContact O-N 3.41Å; Y104-S106 VanDerWaalsContact C-N 3.29Å; Y104-S106 PolarHBondContact O-N 3.26Å |
| 105 | Y | 36.2 | Very low | 40.5 | Very low | 249 Ų | 249 | 157.6 Ų | 157.6 | 98% | 0.976 | 78% | 0.776 | S | S | * | * | | | trans | -76.4 | 93.2 | 147.7 | -92.9 | -88.5 | 0 | 0 | 0 | 106.4 | | |
| 106 | S | 36.4 | Very low | 40.1 | Very low | 89 Ų | 89 | 154.5 Ų | 154.5 | 62% | 0.622 | 78% | 0.779 | S | S | * | * | | | trans | -126.9 | 137.7 | 167.9 | -62.6 | 0 | 0 | 0 | 0 | 106.9 | Y104 | Y104-S106 VanDerWaalsContact C-N 3.29Å; Y104-S106 PolarHBondContact O-N 3.26Å |
| 107 | S | 37 | Very low | 40.2 | Very low | 103 Ų | 103 | 154.6 Ų | 154.6 | 72% | 0.72 | 78% | 0.778 | S | S | * | * | S | Bend | trans | 81.9 | 112.6 | 173.9 | -99.8 | 0 | 0 | 0 | 0 | 116.9 | | |
| 108 | W | 38.4 | Very low | 40 | Very low | 227 Ų | 227 | 154.5 Ų | 154.5 | 86% | 0.86 | 78% | 0.777 | S | S | * | * | | | trans | 91 | 90.9 | 147.4 | -56.8 | 19.6 | 0 | 0 | 0 | 113.9 | | |
| 109 | Y | 36.3 | Very low | 40.1 | Very low | 226 Ų | 226 | 156.3 Ų | 156.3 | 89% | 0.886 | 78% | 0.778 | S | S | * | * | | | | -175.8 | 114.6 | 121.9 | -114.1 | -91.4 | 0 | 0 | 0 | 107.8 | P111 | Y109-P111 VanDerWaalsContact O-CD 3.3Å; Y109-P111 WeakPolarHBondContact O-CD 3.3Å |
| 110 | S | 33.6 | Very low | 40.5 | Very low | 105 Ų | 105 | 162.8 Ų | 162.8 | 73% | 0.734 | 78% | 0.777 | S | S | * | * | | | trans | -57.7 | 130.3 | 170.6 | -56.7 | 0 | 0 | 0 | 0 | 110.6 | | |
| 111 | P | 42.4 | Very low | 40.1 | Very low | 111 Ų | 111 | 164.7 Ų | 164.7 | 72% | 0.721 | 78% | 0.784 | S | S | * | * | | | trans | -117.4 | 85.7 | 157.3 | 30.7 | -11.5 | 0 | 0 | 0 | 107.7 | Y109 | Y109-P111 VanDerWaalsContact O-CD 3.3Å; Y109-P111 WeakPolarHBondContact O-CD 3.3Å |
| 112 | W | 42.3 | Very low | 40.4 | Very low | 232 Ų | 232 | 166.9 Ų | 166.9 | 88% | 0.879 | 79% | 0.793 | S | S | * | * | | | trans | -72 | 135 | 144.6 | -69.8 | 67.8 | 0 | 0 | 0 | 104.7 | | |
| 113 | Y | 41.8 | Very low | 40.2 | Very low | 226 Ų | 226 | 168.8 Ų | 168.8 | 89% | 0.886 | 79% | 0.791 | S | S | * | * | S | Bend | trans | 73 | 115 | -158.7 | -59.4 | -94.4 | 0 | 0 | 0 | 111.4 | | |
| 114 | G | 37.6 | Very low | 40.3 | Very low | 58 Ų | 58 | 175.3 Ų | 175.3 | 60% | 0.598 | 81% | 0.808 | S | S | * | * | | | cis | 149 | 116.2 | 27.1 | 0 | 0 | 0 | 0 | 0 | 104.6 | | |
| 115 | D | 40 | Very low | 40.2 | Very low | 147 Ų | 147 | 173.3 Ų | 173.3 | 79% | 0.786 | 81% | 0.807 | S | S | * | * | | | trans | 40.6 | 113.4 | 143.8 | -59.7 | -41.4 | 0 | 0 | 0 | 119.6 | | |
| 116 | S | 36.4 | Very low | 40.4 | Very low | 104 Ų | 104 | 168.9 Ų | 168.9 | 73% | 0.727 | 80% | 0.797 | S | S | * | * | | | trans | 77.7 | 169.1 | 130.1 | -54 | 0 | 0 | 0 | 0 | 117 | | |
| 117 | W | 46.9 | Very low | 40.7 | Very low | 204 Ų | 204 | 173.9 Ų | 173.9 | 77% | 0.773 | 81% | 0.808 | S | S | * | * | | | trans | 89.8 | 68.8 | 179.6 | -53.6 | 79.7 | 0 | 0 | 0 | 114.8 | W119 | W117-W119 AromaticContact CE3-CZ2 3.95Å; W117-W119 HydrophobicContact CE3-CZ2 3.95Å; W117-W119 AromaticContact CE3-NE1 3.7Å; W117-W119 AromaticContact CZ3-CZ2 3.92Å; W117-W119 HydrophobicContact CZ3-CZ2 3.92Å |
| 118 | G | 37.7 | Very low | 41 | Very low | 64 Ų | 64 | 178.6 Ų | 178.6 | 66% | 0.66 | 81% | 0.814 | S | S | * | * | | | trans | -61.8 | 145.7 | 148.2 | 0 | 0 | 0 | 0 | 0 | 111.6 | | |
| 119 | W | 45.3 | Very low | 41.1 | Very low | 204 Ų | 204 | 175.1 Ų | 175.1 | 77% | 0.773 | 81% | 0.81 | S | S | * | * | | | trans | -139.3 | 80.1 | 159.6 | -70.3 | 92.1 | 0 | 0 | 0 | 105 | W117 | W117-W119 AromaticContact CE3-CZ2 3.95Å; W117-W119 HydrophobicContact CE3-CZ2 3.95Å; W117-W119 AromaticContact CE3-NE1 3.7Å; W117-W119 AromaticContact CZ3-CZ2 3.92Å; W117-W119 HydrophobicContact CZ3-CZ2 3.92Å |
| 120 | W | 46.9 | Very low | 41.5 | Very low | 217 Ų | 217 | 171.2 Ų | 171.2 | 82% | 0.822 | 80% | 0.804 | S | S | * | * | | | | 51.7 | 97.5 | 107 | -83.8 | 63.5 | 0 | 0 | 0 | 113.4 | W122 | W120-W122 HydrophobicContact CE3-CB 4.38Š|
| 121 | W | 40.3 | Very low | 42.2 | Very low | 263 Ų | 263 | 176.8 Ų | 176.8 | 100% | 0.996 | 81% | 0.81 | S | S | * | * | | | trans | -95.3 | 97.2 | 146.1 | -77.1 | 78.9 | 0 | 0 | 0 | 107.2 | | |
| 122 | W | 48.6 | Very low | 42.2 | Very low | 291 Ų | 291 | 182.7 Ų | 182.7 | 100% | 1.102 | 82% | 0.818 | S | S | * | * | | | trans | -150.2 | 0 | 146.7 | -160.4 | 43.4 | 0 | 0 | 0 | 108.5 | W120 | W120-W122 HydrophobicContact CE3-CB 4.38Š|