| 1 | M | 43.4 | Very low | 54.3 | Low | 249 Ų | 249 | 140.5 Ų | 140.5 | 100% | 1.227 | 80% | 0.8 | S | S | * | * | | | | 0 | 130.7 | 0 | -75.4 | 122.9 | 81.6 | 0 | 0 | 108 | | |
| 2 | G | 43 | Very low | 54.1 | Low | 75 Ų | 75 | 139.8 Ų | 139.8 | 77% | 0.773 | 80% | 0.804 | S | S | * | * | | | trans | -73.7 | 148.1 | -156.2 | 0 | 0 | 0 | 0 | 0 | 116 | S4 | G2-S4 PolarHBondContact O-N 3.18Š|
| 3 | S | 47.5 | Very low | 54.1 | Low | 125 Ų | 125 | 140.7 Ų | 140.7 | 87% | 0.874 | 80% | 0.803 | S | S | * | * | | | trans | -79.6 | 109.3 | 166.5 | -168.7 | 0 | 0 | 0 | 0 | 108.7 | | |
| 4 | S | 67.8 | Low | 54.8 | Low | 87 Ų | 87 | 134.4 Ų | 134.4 | 61% | 0.608 | 79% | 0.785 | S | S | * | * | | | trans | -76.1 | 179.4 | 162 | -55.3 | 0 | 0 | 0 | 0 | 109.8 | G2 | G2-S4 PolarHBondContact O-N 3.18Š|
| 5 | H | 49.4 | Very low | 55 | Low | 166 Ų | 166 | 133.9 Ų | 133.9 | 77% | 0.769 | 79% | 0.787 | S | S | * | * | | | trans | 98.8 | 75.2 | 177.2 | -42.1 | 104 | 0 | 0 | 0 | 114.4 | | |
| 6 | L | 65.6 | Low | 55.1 | Low | 157 Ų | 157 | 136.8 Ų | 136.8 | 82% | 0.822 | 79% | 0.791 | S | S | * | * | | | | 44.1 | 121.3 | 115.5 | -57.7 | 167.4 | 0 | 0 | 0 | 116.1 | | |
| 7 | L | 54.3 | Low | 55.4 | Low | 166 Ų | 166 | 143.2 Ų | 143.2 | 87% | 0.869 | 80% | 0.799 | S | S | * | * | | | | 164.2 | 77.3 | 129.8 | -83.7 | 160.8 | 0 | 0 | 0 | 109.9 | | |
| 8 | N | 48.2 | Very low | 55.5 | Low | 122 Ų | 122 | 138.8 Ų | 138.8 | 65% | 0.652 | 79% | 0.792 | S | S | * | * | | | trans | -143.5 | 71.7 | 142.2 | -148.4 | -87.2 | 0 | 0 | 0 | 109.6 | G10 L11 | N8-G10 VanDerWaalsContact C-N 3.29Å; N8-G10 VanDerWaalsContact O-N 3.15Å; N8-G10 PolarHBondContact O-N 3.35Å; N8-L11 PolarHBondContact OD1-N 2.79Å |
| 9 | K | 56.1 | Low | 55.7 | Low | 213 Ų | 213 | 138.5 Ų | 138.5 | 93% | 0.926 | 80% | 0.797 | S | S | * | * | | | trans | -66.5 | 99.2 | 150.8 | -77 | -175.5 | 174.8 | -172.4 | 0 | 106.2 | | |
| 10 | G | 60.1 | Low | 55.7 | Low | 60 Ų | 60 | 135.5 Ų | 135.5 | 62% | 0.619 | 80% | 0.797 | S | S | * | * | | | trans | 100.5 | 89.3 | 159 | 0 | 0 | 0 | 0 | 0 | 115.8 | N8 | N8-G10 VanDerWaalsContact C-N 3.29Å; N8-G10 VanDerWaalsContact O-N 3.15Å; N8-G10 PolarHBondContact O-N 3.35Å |
| 11 | L | 62.3 | Low | 55.8 | Low | 126 Ų | 126 | 131.8 Ų | 131.8 | 66% | 0.66 | 79% | 0.788 | S | S | * | * | | | trans | -153.8 | 129.7 | 135.3 | -75.1 | -176.6 | 0 | 0 | 0 | 107.7 | N8 L13 | N8-L11 PolarHBondContact OD1-N 2.79Å; L11-L13 PolarHBondContact O-N 3.01Å |
| 12 | P | 51.3 | Low | 56.3 | Low | 131 Ų | 131 | 125.5 Ų | 125.5 | 85% | 0.851 | 77% | 0.766 | S | S | * | * | | | trans | -72.2 | 98.7 | 170.4 | 29.6 | -29.3 | 0 | 0 | 0 | 107.5 | G14 | P12-G14 PolarHBondContact O-N 2.82Š|
| 13 | L | 54.4 | Low | 57.2 | Low | 152 Ų | 152 | 129.1 Ų | 129.1 | 80% | 0.796 | 77% | 0.767 | S | S | * | * | | | trans | -77.5 | 74.9 | 178.9 | -72 | 174.4 | 0 | 0 | 0 | 110.7 | L11 | L11-L13 PolarHBondContact O-N 3.01Š|
| 14 | G | 63.7 | Low | 57.9 | Low | 53 Ų | 53 | 127.9 Ų | 127.9 | 55% | 0.546 | 75% | 0.754 | S | S | . | * | | | trans | 59 | 157.5 | 153.7 | 0 | 0 | 0 | 0 | 0 | 118.4 | P12 E16 | P12-G14 PolarHBondContact O-N 2.82Å; G14-E16 PolarHBondContact O-N 3.12Å |
| 15 | P | 57.4 | Low | 57.8 | Low | 126 Ų | 126 | 128.7 Ų | 128.7 | 82% | 0.818 | 76% | 0.757 | S | S | * | * | | | trans | -64.7 | 106.4 | 165.9 | 26.4 | -29.1 | 0 | 0 | 0 | 107.6 | R17 | P15-R17 PolarHBondContact O-N 2.77Š|
| 16 | E | 58 | Low | 58.5 | Low | 180 Ų | 180 | 128.4 Ų | 128.4 | 84% | 0.841 | 76% | 0.756 | S | S | * | * | | | trans | -50.3 | 118.1 | 161.1 | -64.2 | -173.5 | 95.5 | 0 | 0 | 105.9 | G14 G18 | G14-E16 PolarHBondContact O-N 3.12Å; E16-G18 PolarHBondContact O-N 2.86Å |
| 17 | R | 59 | Low | 58.4 | Low | 246 Ų | 246 | 128.5 Ų | 128.5 | 93% | 0.928 | 75% | 0.752 | S | S | * | * | | | trans | -69.2 | 75 | 175 | -75 | 177.4 | -82.9 | 179.2 | -4.8 | 107.1 | P15 C19 | P15-R17 PolarHBondContact O-N 2.77Å; R17-C19 PolarHBondContact O-N 3.04Å |
| 18 | G | 57 | Low | 59 | Low | 65 Ų | 65 | 128.7 Ų | 128.7 | 67% | 0.67 | 75% | 0.748 | S | S | * | * | | | trans | -62.9 | 124.7 | 179.7 | 0 | 0 | 0 | 0 | 0 | 109 | E16 G20 | E16-G18 PolarHBondContact O-N 2.86Å; G18-G20 PolarHBondContact O-N 3.09Å; G18-G20 VanDerWaalsContact O-N 3.17Å |
| 19 | C | 60.1 | Low | 60.1 | Low | 132 Ų | 132 | 127.4 Ų | 127.4 | 89% | 0.892 | 75% | 0.749 | S | S | * | * | S | Bend | trans | -55.3 | 116.4 | 173.5 | -56.6 | 0 | 0 | 0 | 0 | 109.7 | R17 G21 | R17-C19 PolarHBondContact O-N 3.04Å; C19-G21 PolarHBondContact O-N 3.42Å |
| 20 | G | 56.1 | Low | 60.4 | Low | 78 Ų | 78 | 125.5 Ų | 125.5 | 80% | 0.804 | 74% | 0.743 | S | S | * | * | | | trans | 43.1 | 67.8 | 155 | 0 | 0 | 0 | 0 | 0 | 116.7 | G18 | G18-G20 PolarHBondContact O-N 3.09Å; G18-G20 VanDerWaalsContact O-N 3.17Å |
| 21 | G | 57.7 | Low | 60.7 | Low | 58 Ų | 58 | 131.8 Ų | 131.8 | 60% | 0.598 | 76% | 0.756 | S | S | * | * | | | trans | -64.1 | 153.8 | 150.4 | 0 | 0 | 0 | 0 | 0 | 109.3 | C19 D23 | C19-G21 PolarHBondContact O-N 3.42Å; G21-D23 PolarHBondContact O-N 2.8Å |
| 22 | P | 52.8 | Low | 60.6 | Low | 117 Ų | 117 | 128.3 Ų | 128.3 | 76% | 0.76 | 75% | 0.751 | S | S | * | * | | | trans | -51.2 | 132.7 | -179.5 | 23.4 | -33 | 0 | 0 | 0 | 108.4 | V24 | P22-V24 PolarHBondContact O-N 2.91Å; P22-V24 WeakPolarHBondContact O-CG2 3.42Å |
| 23 | D | 63 | Low | 61.1 | Low | 151 Ų | 151 | 124.9 Ų | 124.9 | 81% | 0.807 | 74% | 0.739 | S | S | * | * | | | trans | -50.2 | 95.3 | 174 | -171.8 | -100.5 | 0 | 0 | 0 | 107.3 | G21 P25 | G21-D23 PolarHBondContact O-N 2.8Å; D23-P25 WeakPolarHBondContact O-CD 3.24Å |
| 24 | V | 62.4 | Low | 61.5 | Low | 99 Ų | 99 | 124 Ų | 124 | 60% | 0.6 | 74% | 0.742 | S | S | * | * | | | trans | -69.8 | 119.7 | 176.7 | 173.1 | 0 | 0 | 0 | 0 | 102.6 | P22 H26 | P22-V24 PolarHBondContact O-N 2.91Å; P22-V24 WeakPolarHBondContact O-CG2 3.42Å; V24-H26 PolarHBondContact O-CD2 3.32Å; V24-H26 PolarHBondContact O-N 2.83Å |
| 25 | P | 64.3 | Low | 61.5 | Low | 104 Ų | 104 | 124.3 Ų | 124.3 | 68% | 0.675 | 75% | 0.746 | S | S | * | * | | | trans | -57.1 | 111.7 | 174.5 | 21.4 | -29.8 | 0 | 0 | 0 | 106.5 | D23 H27 | D23-P25 WeakPolarHBondContact O-CD 3.24Å; P25-H27 PolarHBondContact O-N 3.04Å |
| 26 | H | 64.3 | Low | 61.7 | Low | 160 Ų | 160 | 127.5 Ų | 127.5 | 74% | 0.741 | 75% | 0.75 | S | S | * | * | | | trans | -67.2 | 85.8 | 170.8 | -72.8 | -84.9 | 0 | 0 | 0 | 105.7 | V24 H28 | V24-H26 PolarHBondContact O-CD2 3.32Å; V24-H26 PolarHBondContact O-N 2.83Å; H26-H28 VanDerWaalsContact C-N 3.29Å; H26-H28 PolarHBondContact O-CD2 2.74Å; H26-H28 PolarHBondContact O-N 2.97Å |
| 27 | H | 64.4 | Low | 62.1 | Low | 159 Ų | 159 | 125.5 Ų | 125.5 | 74% | 0.736 | 75% | 0.749 | S | S | * | * | | | trans | -67.7 | 95.4 | 176.2 | -167.5 | -81.3 | 0 | 0 | 0 | 106.5 | P25 S29 | P25-H27 PolarHBondContact O-N 3.04Å; H27-S29 PolarHBondContact O-N 3.42Å |
| 28 | H | 67.4 | Low | 62.3 | Low | 170 Ų | 170 | 122.1 Ų | 122.1 | 79% | 0.787 | 74% | 0.744 | S | S | * | * | | | trans | -61.8 | 104.9 | 165.9 | -72.6 | -85.4 | 0 | 0 | 0 | 106.5 | H26 H30 | H26-H28 VanDerWaalsContact C-N 3.29Å; H26-H28 PolarHBondContact O-CD2 2.74Å; H26-H28 PolarHBondContact O-N 2.97Å; H28-H30 PolarHBondContact O-N 3.43Å |
| 29 | S | 70.1 | Confident | 62.8 | Low | 95 Ų | 95 | 123.9 Ų | 123.9 | 66% | 0.664 | 75% | 0.746 | S | S | * | * | | | trans | -53.3 | 117.8 | 171.1 | -61 | 0 | 0 | 0 | 0 | 108.1 | H27 Q31 | H27-S29 PolarHBondContact O-N 3.42Å; S29-Q31 PolarHBondContact O-N 2.8Å |
| 30 | H | 62.7 | Low | 63 | Low | 173 Ų | 173 | 123.3 Ų | 123.3 | 80% | 0.801 | 74% | 0.741 | S | S | * | * | | | trans | -54.1 | 104.3 | 171.6 | -174.1 | 81 | 0 | 0 | 0 | 107.8 | H28 G32 | H28-H30 PolarHBondContact O-N 3.43Å; H30-G32 PolarHBondContact O-N 2.87Å |
| 31 | Q | 65.7 | Low | 63.3 | Low | 193 Ų | 193 | 125.1 Ų | 125.1 | 90% | 0.902 | 74% | 0.739 | S | S | * | * | | | trans | -72.5 | 75.2 | 166.7 | -71.3 | -169.5 | -8.9 | 0 | 0 | 107.1 | S29 G33 | S29-Q31 PolarHBondContact O-N 2.8Å; Q31-G33 PolarHBondContact O-N 3.35Å |
| 32 | G | 61.6 | Low | 63.5 | Low | 53 Ų | 53 | 130.5 Ų | 130.5 | 55% | 0.546 | 75% | 0.748 | S | S | . | * | | | trans | -61.2 | 120.1 | 165.1 | 0 | 0 | 0 | 0 | 0 | 107.7 | H30 | H30-G32 PolarHBondContact O-N 2.87Š|
| 33 | G | 62.1 | Low | 63.9 | Low | 58 Ų | 58 | 133.1 Ų | 133.1 | 60% | 0.598 | 75% | 0.75 | S | S | * | * | | | trans | -68.6 | 178.2 | -156.4 | 0 | 0 | 0 | 0 | 0 | 116.8 | Q31 G35 | Q31-G33 PolarHBondContact O-N 3.35Å; G33-G35 PolarHBondContact O-N 2.69Å; G33-G35 VanDerWaalsContact O-N 3.09Å |
| 34 | P | 62.7 | Low | 63.8 | Low | 133 Ų | 133 | 136.4 Ų | 136.4 | 86% | 0.864 | 75% | 0.751 | S | S | * | * | | | trans | -60.2 | 117.7 | 160.9 | 27.5 | -30.2 | 0 | 0 | 0 | 106.6 | E36 | P34-E36 PolarHBondContact O-N 3.15Š|
| 35 | G | 63 | Low | 63.9 | Low | 61 Ų | 61 | 135.9 Ų | 135.9 | 63% | 0.629 | 75% | 0.749 | S | S | * | * | | | trans | -47.3 | 140.4 | 174.6 | 0 | 0 | 0 | 0 | 0 | 109.4 | G33 V37 | G33-G35 PolarHBondContact O-N 2.69Å; G33-G35 VanDerWaalsContact O-N 3.09Å; G35-V37 VanDerWaalsContact C-N 3.33Å; G35-V37 PolarHBondContact O-N 3.23Å |
| 36 | E | 62.2 | Low | 64 | Low | 192 Ų | 192 | 136.5 Ų | 136.5 | 90% | 0.897 | 75% | 0.747 | S | S | * | * | | | trans | -45.2 | 106.1 | 163.3 | -112.4 | 172.1 | 81.7 | 0 | 0 | 107.1 | P34 Q38 | P34-E36 PolarHBondContact O-N 3.15Å; E36-Q38 PolarHBondContact O-N 3.02Å |
| 37 | V | 65.4 | Low | 64.1 | Low | 138 Ų | 138 | 137.4 Ų | 137.4 | 84% | 0.836 | 74% | 0.744 | S | S | * | * | | | trans | -63.9 | 102.4 | 166 | 172.5 | 0 | 0 | 0 | 0 | 103.1 | G35 S39 | G35-V37 VanDerWaalsContact C-N 3.33Å; G35-V37 PolarHBondContact O-N 3.23Å; V37-S39 PolarHBondContact O-N 3.43Å |
| 38 | Q | 63.9 | Low | 64.3 | Low | 175 Ų | 175 | 136.8 Ų | 136.8 | 82% | 0.818 | 74% | 0.741 | S | S | * | * | | | trans | -47.5 | 120.1 | 173.7 | -70.8 | -178.1 | -31 | 0 | 0 | 107.1 | E36 | E36-Q38 PolarHBondContact O-N 3.02Š|
| 39 | S | 66.1 | Low | 64.6 | Low | 102 Ų | 102 | 138.6 Ų | 138.6 | 71% | 0.713 | 74% | 0.741 | S | S | * | * | | | trans | -40.4 | 140.1 | 176.2 | -57 | 0 | 0 | 0 | 0 | 110.4 | V37 P41 | V37-S39 PolarHBondContact O-N 3.43Å; S39-P41 WeakPolarHBondContact O-CD 3.4Å; S39-P41 VanDerWaalsContact O-N 3.14Å |
| 40 | P | 64.4 | Low | 64.6 | Low | 120 Ų | 120 | 147.1 Ų | 147.1 | 78% | 0.779 | 77% | 0.767 | S | S | * | * | | | trans | -56.3 | 124.8 | -179 | 22.9 | -32.4 | 0 | 0 | 0 | 109.3 | H42 | P40-H42 PolarHBondContact O-N 2.88Å; P40-H42 VanDerWaalsContact O-N 3.12Å |
| 41 | P | 63.9 | Low | 64.7 | Low | 117 Ų | 117 | 145.9 Ų | 145.9 | 76% | 0.76 | 77% | 0.765 | S | S | * | * | | | trans | -66.7 | 117.9 | 170 | 25.6 | -29.6 | 0 | 0 | 0 | 108.2 | S39 | S39-P41 WeakPolarHBondContact O-CD 3.4Å; S39-P41 VanDerWaalsContact O-N 3.14Å |
| 42 | H | 60.8 | Low | 64.7 | Low | 171 Ų | 171 | 143.4 Ų | 143.4 | 79% | 0.792 | 76% | 0.758 | S | S | * | * | | | trans | 37.6 | 111.5 | 144.1 | -68.3 | -87.5 | 0 | 0 | 0 | 117.9 | P40 | P40-H42 PolarHBondContact O-N 2.88Å; P40-H42 VanDerWaalsContact O-N 3.12Å |
| 43 | H | 60.7 | Low | 64.8 | Low | 172 Ų | 172 | 148.4 Ų | 148.4 | 80% | 0.796 | 77% | 0.77 | S | S | * | * | | | | 177.5 | 124.1 | 98.4 | -121.1 | -91.7 | 0 | 0 | 0 | 108.3 | P45 | H43-P45 WeakPolarHBondContact O-CD 3.45Š|
| 44 | R | 62.6 | Low | 65 | Low | 220 Ų | 220 | 153.7 Ų | 153.7 | 83% | 0.83 | 78% | 0.78 | S | S | * | * | | | trans | -70.7 | 125.8 | 151 | -75.6 | -174 | 159.4 | 179.1 | -5.3 | 105.7 | D46 | R44-D46 VanDerWaalsContact C-N 3.29Å; R44-D46 PolarHBondContact O-N 2.94Å |
| 45 | P | 63.7 | Low | 65.1 | Low | 88 Ų | 88 | 155 Ų | 155 | 57% | 0.571 | 78% | 0.775 | S | S | * | * | | | trans | -63.9 | 107.2 | 155.2 | 26.5 | -27.8 | 0 | 0 | 0 | 104.9 | H43 W47 | H43-P45 WeakPolarHBondContact O-CD 3.45Å; P45-W47 PolarHBondContact O-N 2.69Å |
| 46 | D | 65.9 | Low | 65.3 | Low | 117 Ų | 117 | 161.3 Ų | 161.3 | 63% | 0.626 | 79% | 0.785 | S | S | * | * | | | trans | -65 | 84.9 | 165.7 | -139.4 | -99.2 | 0 | 0 | 0 | 105 | R44 Q48 | R44-D46 VanDerWaalsContact C-N 3.29Å; R44-D46 PolarHBondContact O-N 2.94Å; D46-Q48 PolarHBondContact O-N 3.06Å; D46-Q48 PolarHBondContact OD1-NE2 3.44Å; D46-Q48 WeakPolarHBondContact OD1-CG 3.32Å; D46-Q48 VanDerWaalsContact OD1-CG 3.24Å |
| 47 | W | 66.5 | Low | 65.5 | Low | 179 Ų | 179 | 159.1 Ų | 159.1 | 68% | 0.678 | 78% | 0.776 | S | S | * | * | | | trans | -70.2 | 68.6 | 166.4 | -70.9 | 91.9 | 0 | 0 | 0 | 106.8 | P45 W49 | P45-W47 PolarHBondContact O-N 2.69Å; W47-W49 VanDerWaalsContact C-N 3.31Å; W47-W49 AromaticContact CE3-CH2 4Å; W47-W49 HydrophobicContact CE3-CH2 4Å; W47-W49 AromaticContact CE3-CZ2 3.68Å; W47-W49 HydrophobicContact CE3-CZ2 3.68Å; W47-W49 AromaticContact CZ3-CH2 3.89Å; W47-W49 HydrophobicContact CZ3-CH2 3.89Å; W47-W49 AromaticContact CZ3-CZ2 3.98Å; W47-W49 HydrophobicContact CZ3-CZ2 3.98Å; W47-W49 PolarHBondContact O-N 3.39Å |
| 48 | Q | 69.2 | Low | 65.5 | Low | 145 Ų | 145 | 160.7 Ų | 160.7 | 68% | 0.678 | 77% | 0.772 | S | S | * | * | | | trans | -72.1 | 97 | 156.7 | -88.4 | 179.9 | 96.6 | 0 | 0 | 105.8 | D46 F50 | D46-Q48 PolarHBondContact O-N 3.06Å; D46-Q48 PolarHBondContact OD1-NE2 3.44Å; D46-Q48 WeakPolarHBondContact OD1-CG 3.32Å; D46-Q48 VanDerWaalsContact OD1-CG 3.24Å; Q48-F50 PolarHBondContact O-N 3.17Å |
| 49 | W | 73.5 | Confident | 65.6 | Low | 209 Ų | 209 | 159.5 Ų | 159.5 | 79% | 0.792 | 77% | 0.768 | S | S | * | * | | | trans | -63.6 | 120.6 | 159.1 | -62.9 | 101.7 | 0 | 0 | 0 | 107.1 | W47 | W47-W49 VanDerWaalsContact C-N 3.31Å; W47-W49 AromaticContact CE3-CH2 4Å; W47-W49 HydrophobicContact CE3-CH2 4Å; W47-W49 AromaticContact CE3-CZ2 3.68Å; W47-W49 HydrophobicContact CE3-CZ2 3.68Å; W47-W49 AromaticContact CZ3-CH2 3.89Å; W47-W49 HydrophobicContact CZ3-CH2 3.89Å; W47-W49 AromaticContact CZ3-CZ2 3.98Å; W47-W49 HydrophobicContact CZ3-CZ2 3.98Å; W47-W49 PolarHBondContact O-N 3.39Å |
| 50 | F | 70.3 | Confident | 65.6 | Low | 274 Ų | 274 | 164.7 Ų | 164.7 | 100% | 1.202 | 77% | 0.773 | S | S | * | * | | | trans | -70.4 | 0 | 164.9 | -71.9 | -83.6 | 0 | 0 | 0 | 110.4 | Q48 | Q48-F50 PolarHBondContact O-N 3.17Š|