| 1 | M | 45.3 | Very low | 48.6 | Very low | 239 Ų | 239 | 154.9 Ų | 154.9 | 100% | 1.177 | 81% | 0.806 | S | S | * | * | | | | 0 | 98.2 | 0 | -63 | -177 | -178.8 | 0 | 0 | 107.2 | V3 | M1-V3 PolarHBondContact O-N 3.14Š|
| 2 | Q | 42.3 | Very low | 48.9 | Very low | 180 Ų | 180 | 149.4 Ų | 149.4 | 84% | 0.841 | 82% | 0.815 | S | S | * | * | | | trans | -82.1 | 110.9 | -173.9 | -87.4 | 167.2 | 40.3 | 0 | 0 | 109.8 | Y4 | Q2-Y4 HydrophobicContact CB-CD2 4.43Å; Q2-Y4 PolarHBondContact O-N 3.45Å |
| 3 | V | 51.8 | Low | 49.3 | Very low | 144 Ų | 144 | 155.8 Ų | 155.8 | 87% | 0.873 | 82% | 0.82 | S | S | * | * | | | trans | -79.4 | 102 | 172.7 | -178.4 | 0 | 0 | 0 | 0 | 107.1 | M1 | M1-V3 PolarHBondContact O-N 3.14Š|
| 4 | Y | 52 | Low | 49.3 | Very low | 193 Ų | 193 | 149.1 Ų | 149.1 | 76% | 0.757 | 81% | 0.806 | S | S | * | * | | | trans | -124.9 | 132.8 | 170.5 | -97.9 | -91.9 | 0 | 0 | 0 | 110.3 | Q2 | Q2-Y4 HydrophobicContact CB-CD2 4.43Å; Q2-Y4 PolarHBondContact O-N 3.45Å |
| 5 | C | 45.6 | Very low | 49.2 | Very low | 94 Ų | 94 | 143.5 Ų | 143.5 | 64% | 0.635 | 79% | 0.789 | S | S | * | * | | | trans | 68.3 | 94.4 | 162.1 | -70.7 | 0 | 0 | 0 | 0 | 118.2 | | |
| 6 | N | 50.3 | Low | 49.1 | Very low | 158 Ų | 158 | 144.4 Ų | 144.4 | 85% | 0.845 | 79% | 0.792 | S | S | * | * | | | trans | -143 | 30.9 | 142.5 | -120.6 | -28.1 | 0 | 0 | 0 | 113.8 | | |
| 7 | V | 50 | Low | 48.9 | Very low | 143 Ų | 143 | 143.5 Ų | 143.5 | 87% | 0.867 | 79% | 0.792 | S | S | * | * | | | trans | -102.7 | 57 | 167.6 | -168.9 | 0 | 0 | 0 | 0 | 108.6 | | |
| 8 | L | 53.3 | Low | 49 | Very low | 77 Ų | 77 | 144.1 Ų | 144.1 | 40% | 0.403 | 79% | 0.793 | S | S | . | * | | | trans | -110 | 5.2 | 173.9 | -71.7 | 176.3 | 0 | 0 | 0 | 112.7 | G14 A15 | L8-G14 WeakPolarHBondContact CD2-O 3.46Å; L8-A15 HydrophobicContact CB-CB 4.07Å; L8-A15 HydrophobicContact CD1-CB 3.73Å; L8-A15 VanDerWaalsContact CD2-CA 3.47Å; L8-A15 HydrophobicContact CD2-CB 3.56Å; L8-A15 HydrophobicContact CG-CB 3.96Å |
| 9 | C | 45.3 | Very low | 49.1 | Very low | 119 Ų | 119 | 150.4 Ų | 150.4 | 80% | 0.804 | 80% | 0.803 | S | S | * | * | | | trans | -128.2 | 94.3 | -177.2 | -85.6 | 0 | 0 | 0 | 0 | 111.1 | | |
| 10 | R | 53.6 | Low | 49.2 | Very low | 251 Ų | 251 | 149.6 Ų | 149.6 | 95% | 0.947 | 80% | 0.799 | S | S | * | * | S | Bend | trans | -165.4 | -15.4 | 142 | -107.3 | 169.3 | -169.4 | -157.4 | 2.3 | 113.5 | | |
| 11 | C | 44.8 | Very low | 49.3 | Very low | 106 Ų | 106 | 153.1 Ų | 153.1 | 72% | 0.716 | 80% | 0.801 | S | S | * | * | S | Bend | trans | -136.2 | 104.5 | 167.8 | -43.1 | 0 | 0 | 0 | 0 | 106.1 | R13 | C11-R13 PolarHBondContact O-N 3.36Š|
| 12 | G | 52.8 | Low | 49.5 | Very low | 89 Ų | 89 | 149.2 Ų | 149.2 | 92% | 0.918 | 79% | 0.79 | S | S | * | * | S | Bend | trans | -64.8 | 56.6 | -171.7 | 0 | 0 | 0 | 0 | 0 | 115.8 | | |
| 13 | R | 53.3 | Low | 50 | Low | 233 Ų | 233 | 143.8 Ų | 143.8 | 88% | 0.879 | 78% | 0.782 | S | S | * | * | S | Bend | trans | -138.3 | 8 | -173.5 | -73.4 | -163.2 | -166.9 | -175 | 6 | 114.8 | C11 | C11-R13 PolarHBondContact O-N 3.36Š|
| 14 | G | 49.9 | Very low | 50.3 | Low | 61 Ų | 61 | 142.8 Ų | 142.8 | 63% | 0.629 | 78% | 0.779 | S | S | * | * | S | Bend | trans | -129.9 | 6.5 | -168.4 | 0 | 0 | 0 | 0 | 0 | 117.7 | L8 | L8-G14 WeakPolarHBondContact CD2-O 3.46Š|
| 15 | A | 47.8 | Very low | 50.6 | Low | 65 Ų | 65 | 144.7 Ų | 144.7 | 54% | 0.537 | 79% | 0.785 | S | S | . | * | S | Bend | trans | -104.8 | 1.6 | -170.8 | 0 | 0 | 0 | 0 | 0 | 115.6 | L8 | L8-A15 HydrophobicContact CB-CB 4.07Å; L8-A15 HydrophobicContact CD1-CB 3.73Å; L8-A15 VanDerWaalsContact CD2-CA 3.47Å; L8-A15 HydrophobicContact CD2-CB 3.56Å; L8-A15 HydrophobicContact CG-CB 3.96Å |
| 16 | D | 48.1 | Very low | 51.2 | Low | 159 Ų | 159 | 146.2 Ų | 146.2 | 85% | 0.85 | 79% | 0.791 | S | S | * | * | S | Bend | trans | -98.3 | 9.7 | -167 | -149.8 | -117.6 | 0 | 0 | 0 | 114.2 | | |
| 17 | V | 45.1 | Very low | 51.3 | Low | 129 Ų | 129 | 147.7 Ų | 147.7 | 78% | 0.782 | 79% | 0.79 | S | S | * | * | S | Bend | trans | -127.4 | 77.4 | -175.8 | -169.9 | 0 | 0 | 0 | 0 | 110.3 | | |
| 18 | L | 51.7 | Low | 51.6 | Low | 154 Ų | 154 | 152.7 Ų | 152.7 | 81% | 0.806 | 79% | 0.793 | S | S | * | * | | | trans | -179.6 | 29.6 | 140.1 | -127.2 | 76.2 | 0 | 0 | 0 | 114.3 | D20 | L18-D20 PolarHBondContact O-N 3.01Š|
| 19 | R | 50.6 | Low | 51.6 | Low | 264 Ų | 264 | 153.4 Ų | 153.4 | 100% | 0.996 | 81% | 0.81 | S | S | * | * | | | trans | -87.7 | 50.2 | 163.9 | -74.9 | -167.4 | 164.1 | -170 | -3.1 | 110.8 | | |
| 20 | D | 50.7 | Low | 52.4 | Low | 134 Ų | 134 | 154.4 Ų | 154.4 | 72% | 0.717 | 81% | 0.808 | S | S | * | * | | | trans | -87.7 | 124.2 | 167.6 | -139.9 | -83.3 | 0 | 0 | 0 | 106.9 | L18 | L18-D20 PolarHBondContact O-N 3.01Š|
| 21 | R | 50.6 | Low | 52.6 | Low | 224 Ų | 224 | 151.1 Ų | 151.1 | 85% | 0.845 | 80% | 0.803 | S | S | * | * | S | Bend | trans | 113 | 11.9 | 155.1 | -56.2 | -172.9 | -178.6 | -167.8 | 1.4 | 122.7 | | |
| 22 | V | 50.4 | Low | 53.3 | Low | 157 Ų | 157 | 150 Ų | 150 | 95% | 0.952 | 80% | 0.802 | S | S | * | * | | | trans | -148.4 | 93.2 | 165.1 | -160 | 0 | 0 | 0 | 0 | 112.9 | | |
| 23 | G | 52.9 | Low | 53.7 | Low | 65 Ų | 65 | 151.2 Ų | 151.2 | 67% | 0.67 | 80% | 0.796 | S | S | * | * | | | trans | 174.8 | 116.7 | 166.2 | 0 | 0 | 0 | 0 | 0 | 112.8 | R25 | G23-R25 PolarHBondContact O-N 3.34Š|
| 24 | P | 57.6 | Low | 54.4 | Low | 123 Ų | 123 | 145.3 Ų | 145.3 | 80% | 0.799 | 79% | 0.788 | S | S | * | * | | | trans | -63.7 | 129.6 | -177.1 | 24.9 | -31.2 | 0 | 0 | 0 | 110.9 | T26 | P24-T26 PolarHBondContact O-N 2.98Š|
| 25 | R | 57.5 | Low | 55.3 | Low | 233 Ų | 233 | 148.7 Ų | 148.7 | 88% | 0.879 | 80% | 0.799 | S | S | * | * | | | trans | -54.4 | 104.3 | 171.8 | -99.2 | 178.9 | 156 | 169.3 | -3.5 | 110.2 | G23 | G23-R25 PolarHBondContact O-N 3.34Š|
| 26 | T | 58.1 | Low | 55.7 | Low | 127 Ų | 127 | 152.7 Ų | 152.7 | 78% | 0.779 | 82% | 0.816 | S | S | * | * | | | trans | -104.7 | 101.7 | 156.4 | 54.3 | 0 | 0 | 0 | 0 | 108.1 | P24 R28 | P24-T26 PolarHBondContact O-N 2.98Å; T26-R28 PolarHBondContact O-N 3.38Å |
| 27 | K | 53.5 | Low | 56 | Low | 189 Ų | 189 | 148.4 Ų | 148.4 | 82% | 0.822 | 81% | 0.81 | S | S | * | * | | | trans | -58.8 | 98.6 | 173.9 | -67.6 | 177.3 | 177.4 | -179.7 | 0 | 109.6 | A29 | K27-A29 PolarHBondContact O-N 3.21Š|
| 28 | R | 56.5 | Low | 56.6 | Low | 247 Ų | 247 | 154.2 Ų | 154.2 | 93% | 0.932 | 82% | 0.818 | S | S | * | * | | | trans | -87.3 | 88.1 | 155.3 | -92.4 | -173.3 | 171.5 | -170.2 | -1.7 | 107.8 | T26 N30 | T26-R28 PolarHBondContact O-N 3.38Å; R28-N30 PolarHBondContact O-N 3.18Å |
| 29 | A | 53.6 | Low | 56.7 | Low | 92 Ų | 92 | 155.5 Ų | 155.5 | 76% | 0.76 | 82% | 0.819 | S | S | * | * | | | trans | -70.4 | 114.6 | 160.9 | 0 | 0 | 0 | 0 | 0 | 108.2 | K27 | K27-A29 PolarHBondContact O-N 3.21Š|
| 30 | N | 60.7 | Low | 56.8 | Low | 141 Ų | 141 | 148 Ų | 148 | 75% | 0.754 | 81% | 0.807 | S | S | * | * | | | trans | -160.3 | 104.9 | 155.7 | -106.6 | -4.1 | 0 | 0 | 0 | 104.8 | R28 | R28-N30 PolarHBondContact O-N 3.18Š|
| 31 | Q | 59 | Low | 56.5 | Low | 182 Ų | 182 | 146.9 Ų | 146.9 | 85% | 0.85 | 81% | 0.81 | S | S | * | * | | | | 50.8 | 125.8 | 94.7 | -78 | -170.8 | 84.1 | 0 | 0 | 111.6 | | |
| 32 | A | 58.6 | Low | 56.4 | Low | 83 Ų | 83 | 146.6 Ų | 146.6 | 69% | 0.686 | 81% | 0.809 | S | S | * | * | | | cis | -164.8 | 154.6 | 19.4 | 0 | 0 | 0 | 0 | 0 | 111.1 | | |
| 33 | S | 62.5 | Low | 56.5 | Low | 113 Ų | 113 | 146.7 Ų | 146.7 | 79% | 0.79 | 80% | 0.803 | S | S | * | * | | | trans | 68.7 | 129.3 | 155 | -55.1 | 0 | 0 | 0 | 0 | 120.7 | | |
| 34 | P | 66.2 | Low | 56.5 | Low | 109 Ų | 109 | 151.2 Ų | 151.2 | 71% | 0.708 | 81% | 0.809 | S | S | * | * | | | trans | -75.9 | 146.2 | -178.7 | 31.7 | -33.9 | 0 | 0 | 0 | 111.7 | V36 | P34-V36 PolarHBondContact O-N 3.35Å; P34-V36 VanDerWaalsContact O-N 3.14Å |
| 35 | P | 69.2 | Low | 56 | Low | 132 Ų | 132 | 150.8 Ų | 150.8 | 86% | 0.857 | 81% | 0.808 | S | S | * | * | | | trans | -68.9 | 113.3 | 171.1 | 27.1 | -31.1 | 0 | 0 | 0 | 110.1 | G37 | P35-G37 PolarHBondContact O-N 2.66Š|
| 36 | V | 56.2 | Low | 55.9 | Low | 149 Ų | 149 | 146.2 Ų | 146.2 | 90% | 0.903 | 81% | 0.808 | S | S | * | * | | | trans | -77.6 | 102.3 | 165 | -81.6 | 0 | 0 | 0 | 0 | 108.6 | P34 | P34-V36 PolarHBondContact O-N 3.35Å; P34-V36 VanDerWaalsContact O-N 3.14Å |
| 37 | G | 55.9 | Low | 55.1 | Low | 70 Ų | 70 | 147.4 Ų | 147.4 | 72% | 0.722 | 85% | 0.846 | S | S | * | * | | | trans | -178.6 | 74.1 | -177.4 | 0 | 0 | 0 | 0 | 0 | 113.3 | P35 H39 | P35-G37 PolarHBondContact O-N 2.66Å; G37-H39 PolarHBondContact O-N 3.32Å |
| 38 | R | 56.3 | Low | 55.2 | Low | 250 Ų | 250 | 145.4 Ų | 145.4 | 94% | 0.943 | 85% | 0.847 | S | S | * | * | | | trans | -79 | 92.4 | 169.5 | -163.6 | -176.6 | -162.8 | -166.5 | 5.1 | 108 | | |
| 39 | H | 54 | Low | 55.1 | Low | 181 Ų | 181 | 140 Ų | 140 | 84% | 0.838 | 84% | 0.843 | S | S | * | * | | | trans | -134.4 | 104.6 | 168.8 | -107.4 | -91.2 | 0 | 0 | 0 | 112.5 | G37 | G37-H39 PolarHBondContact O-N 3.32Š|
| 40 | S | 53 | Low | 55.2 | Low | 106 Ų | 106 | 142.7 Ų | 142.7 | 74% | 0.741 | 85% | 0.847 | S | S | * | * | | | trans | 53.1 | 120 | 142.1 | -146 | 0 | 0 | 0 | 0 | 121.1 | R42 | S40-R42 PolarHBondContact O-N 3.47Š|
| 41 | S | 44.2 | Very low | 54.9 | Low | 112 Ų | 112 | 142.8 Ų | 142.8 | 78% | 0.783 | 85% | 0.853 | S | S | * | * | | | trans | -53.9 | 109.9 | 167.9 | 48.6 | 0 | 0 | 0 | 0 | 113.9 | | |
| 42 | R | 47.6 | Very low | 54.6 | Low | 218 Ų | 218 | 140.3 Ų | 140.3 | 82% | 0.823 | 85% | 0.853 | S | S | * | * | | | trans | -150.7 | 66.6 | 155.6 | -105.8 | -175.5 | -166.9 | -167.9 | 3.5 | 109.8 | S40 M44 | S40-R42 PolarHBondContact O-N 3.47Å; R42-M44 PolarHBondContact O-N 3.33Å |
| 43 | L | 53.5 | Low | 54.3 | Low | 159 Ų | 159 | 144.1 Ų | 144.1 | 83% | 0.832 | 86% | 0.864 | S | S | * | * | | | trans | -87.6 | 76.1 | 156.2 | -86.6 | 133.7 | 0 | 0 | 0 | 107.1 | C45 | L43-C45 PolarHBondContact O-N 3.43Š|
| 44 | M | 52.9 | Low | 53.7 | Low | 160 Ų | 160 | 146.4 Ų | 146.4 | 79% | 0.788 | 87% | 0.869 | S | S | * | * | | | trans | -76 | 108.3 | 158.1 | -75.1 | 175.7 | 141.1 | 0 | 0 | 106.1 | R42 | R42-M44 PolarHBondContact O-N 3.33Š|
| 45 | C | 46.4 | Very low | 52.8 | Low | 114 Ų | 114 | 149.2 Ų | 149.2 | 77% | 0.77 | 88% | 0.882 | S | S | * | * | | | trans | -72.3 | 132.7 | 166.8 | -67.6 | 0 | 0 | 0 | 0 | 108.5 | L43 | L43-C45 PolarHBondContact O-N 3.43Š|
| 46 | P | 56.4 | Low | 51.4 | Low | 136 Ų | 136 | 150.7 Ų | 150.7 | 88% | 0.883 | 88% | 0.884 | S | S | * | * | | | trans | -78.2 | 124 | 165.1 | 32.1 | -27.5 | 0 | 0 | 0 | 107.8 | | |
| 47 | G | 40.6 | Very low | 51 | Low | 153 Ų | 153 | 150.8 Ų | 150.8 | 100% | 1.577 | 88% | 0.882 | S | S | * | * | | | trans | -166.6 | 0 | 176.7 | 0 | 0 | 0 | 0 | 0 | 109.6 | | |