| 1 | M | 51.3 | Low | 49.3 | Very low | 234 Ų | 234 | 168.7 Ų | 168.7 | 100% | 1.153 | 84% | 0.842 | S | S | * | * | | | | 0 | 126.1 | 0 | -63.4 | -173.2 | -150.6 | 0 | 0 | 107.8 | | |
| 2 | R | 52.2 | Low | 49.3 | Very low | 228 Ų | 228 | 164.2 Ų | 164.2 | 86% | 0.86 | 83% | 0.834 | S | S | * | * | | | trans | -82 | 133.3 | 175.2 | -61.9 | -177.9 | -177.3 | -158.5 | 0.3 | 108.8 | | |
| 3 | R | 61.8 | Low | 49.4 | Very low | 223 Ų | 223 | 160.9 Ų | 160.9 | 84% | 0.842 | 83% | 0.827 | S | S | * | * | | | trans | -126.9 | 94.4 | 157.3 | -74 | -168.3 | 179.2 | 118 | -0 | 106.9 | T5 | R3-T5 PolarHBondContact O-N 3.45Š|
| 4 | D | 48.1 | Very low | 49.3 | Very low | 132 Ų | 132 | 157.9 Ų | 157.9 | 71% | 0.706 | 82% | 0.823 | S | S | * | * | | | trans | -75.2 | 99.4 | 163.6 | -58.2 | -50.8 | 0 | 0 | 0 | 107.1 | | |
| 5 | T | 51.3 | Low | 49 | Very low | 132 Ų | 132 | 155.5 Ų | 155.5 | 81% | 0.81 | 82% | 0.818 | S | S | * | * | | | trans | -100.4 | 94.8 | 163.3 | 49.7 | 0 | 0 | 0 | 0 | 108.3 | R3 | R3-T5 PolarHBondContact O-N 3.45Š|
| 6 | K | 45.6 | Very low | 48.9 | Very low | 182 Ų | 182 | 152.2 Ų | 152.2 | 79% | 0.791 | 81% | 0.812 | S | S | * | * | | | trans | -49 | 131 | 167.6 | -57.2 | -178 | 178.4 | -172.7 | 0 | 110.7 | | |
| 7 | L | 49.8 | Very low | 49.2 | Very low | 168 Ų | 168 | 149.6 Ų | 149.6 | 88% | 0.88 | 81% | 0.805 | S | S | * | * | | | trans | 31.4 | 96 | 134.8 | -54 | 175.1 | 0 | 0 | 0 | 116.1 | | |
| 8 | L | 49.9 | Very low | 49.4 | Very low | 182 Ų | 182 | 148.2 Ų | 148.2 | 95% | 0.953 | 81% | 0.806 | S | S | * | * | | | trans | -150.5 | 115.8 | 164.1 | -140 | 89.1 | 0 | 0 | 0 | 107.4 | | |
| 9 | G | 42.5 | Very low | 49.4 | Very low | 62 Ų | 62 | 146.2 Ų | 146.2 | 64% | 0.639 | 80% | 0.804 | S | S | * | * | | | cis | -146.5 | 149.4 | -15.5 | 0 | 0 | 0 | 0 | 0 | 106 | V11 | G9-V11 PolarHBondContact O-N 3.14Š|
| 10 | E | 41.5 | Very low | 49.9 | Very low | 192 Ų | 192 | 151.1 Ų | 151.1 | 90% | 0.897 | 81% | 0.809 | S | S | * | * | | | trans | -49.4 | 114.3 | 159.4 | -64.7 | 169.1 | 130.6 | 0 | 0 | 106.9 | P12 | E10-P12 WeakPolarHBondContact O-CD 3.31Š|
| 11 | V | 48 | Very low | 49.7 | Very low | 121 Ų | 121 | 152.2 Ų | 152.2 | 73% | 0.733 | 81% | 0.81 | S | S | * | * | | | trans | -73.8 | 109.7 | 164.1 | 175.3 | 0 | 0 | 0 | 0 | 104.6 | G9 T13 | G9-V11 PolarHBondContact O-N 3.14Å; V11-T13 PolarHBondContact O-N 2.97Å |
| 12 | P | 49.5 | Very low | 49.5 | Very low | 114 Ų | 114 | 146 Ų | 146 | 74% | 0.74 | 79% | 0.789 | S | S | * | * | | | trans | -76 | 96.6 | 171.9 | 3.1 | 16.5 | 0 | 0 | 0 | 105.6 | E10 P14 | E10-P12 WeakPolarHBondContact O-CD 3.31Å; P12-P14 WeakPolarHBondContact O-CD 3.37Å |
| 13 | T | 50.1 | Low | 49.4 | Very low | 122 Ų | 122 | 139.5 Ų | 139.5 | 75% | 0.748 | 78% | 0.779 | S | S | * | * | | | trans | -72.7 | 120.7 | 164.8 | 18 | 0 | 0 | 0 | 0 | 108 | V11 T15 | V11-T13 PolarHBondContact O-N 2.97Å; T13-T15 PolarHBondContact O-N 2.95Å |
| 14 | P | 49.3 | Very low | 48.6 | Very low | 118 Ų | 118 | 139.5 Ų | 139.5 | 77% | 0.766 | 78% | 0.779 | S | S | * | * | | | trans | -68.9 | 125.9 | -175.6 | 26.8 | -33 | 0 | 0 | 0 | 111.8 | P12 | P12-P14 WeakPolarHBondContact O-CD 3.37Š|
| 15 | T | 44.1 | Very low | 48.7 | Very low | 123 Ų | 123 | 141.2 Ų | 141.2 | 76% | 0.755 | 78% | 0.782 | S | S | * | * | | | | 28.4 | 117.7 | 127.8 | -55 | 0 | 0 | 0 | 0 | 119.3 | T13 | T13-T15 PolarHBondContact O-N 2.95Š|
| 16 | S | 47.3 | Very low | 48.6 | Very low | 102 Ų | 102 | 140.6 Ų | 140.6 | 71% | 0.713 | 78% | 0.783 | S | S | * | * | | | trans | 81.9 | 130.6 | 149.5 | -64.1 | 0 | 0 | 0 | 0 | 119.1 | | |
| 17 | P | 54.8 | Low | 48.7 | Very low | 108 Ų | 108 | 134.9 Ų | 134.9 | 70% | 0.701 | 78% | 0.776 | S | S | * | * | | | trans | -61.5 | 151.9 | 169.6 | 28.8 | -34.1 | 0 | 0 | 0 | 109.7 | S19 | P17-S19 PolarHBondContact O-N 2.85Š|
| 18 | P | 51.6 | Low | 48.7 | Very low | 125 Ų | 125 | 135.1 Ų | 135.1 | 81% | 0.812 | 77% | 0.773 | S | S | * | * | | | trans | -57.5 | 115.6 | 173.3 | 24.6 | -32.3 | 0 | 0 | 0 | 108.1 | R20 | P18-R20 PolarHBondContact O-N 3.34Š|
| 19 | S | 50.6 | Low | 48.9 | Very low | 110 Ų | 110 | 132.1 Ų | 132.1 | 77% | 0.769 | 76% | 0.764 | S | S | * | * | | | trans | -52.8 | 109.5 | 163.4 | -68.3 | 0 | 0 | 0 | 0 | 106.3 | P17 E21 | P17-S19 PolarHBondContact O-N 2.85Å; S19-E21 PolarHBondContact O-N 3.28Å |
| 20 | R | 58.4 | Low | 49.5 | Very low | 244 Ų | 244 | 135.6 Ų | 135.6 | 92% | 0.921 | 77% | 0.773 | S | S | * | * | | | trans | -70.3 | 68.8 | 168.3 | -171.3 | 177.3 | 178.1 | 175.5 | -0.5 | 106.7 | P18 S22 | P18-R20 PolarHBondContact O-N 3.34Å; R20-S22 PolarHBondContact O-N 3.17Å |
| 21 | E | 45.3 | Very low | 50.3 | Low | 175 Ų | 175 | 131.4 Ų | 131.4 | 82% | 0.818 | 77% | 0.765 | S | S | * | * | | | trans | -61.1 | 131 | 169.3 | -161.5 | 172.8 | 110 | 0 | 0 | 106.6 | S19 S23 | S19-E21 PolarHBondContact O-N 3.28Å; E21-S23 PolarHBondContact O-N 3.39Å |
| 22 | S | 47.2 | Very low | 50.7 | Low | 102 Ų | 102 | 133.1 Ų | 133.1 | 71% | 0.713 | 77% | 0.768 | S | S | * | * | | | trans | -52 | 96.1 | -173.5 | -54.8 | 0 | 0 | 0 | 0 | 111.4 | R20 R24 | R20-S22 PolarHBondContact O-N 3.17Å; S22-R24 VanDerWaalsContact C-N 3.26Å; S22-R24 PolarHBondContact O-N 3.37Å |
| 23 | S | 50.1 | Low | 51.1 | Low | 92 Ų | 92 | 138.1 Ų | 138.1 | 64% | 0.643 | 77% | 0.772 | S | S | * | * | | | trans | -65.3 | 100.3 | 155.1 | -175.9 | 0 | 0 | 0 | 0 | 106.2 | E21 H25 | E21-S23 PolarHBondContact O-N 3.39Å; S23-H25 PolarHBondContact O-N 3.1Å |
| 24 | R | 46.6 | Very low | 51.7 | Low | 223 Ų | 223 | 140 Ų | 140 | 84% | 0.842 | 77% | 0.773 | S | S | * | * | | | trans | -58.9 | 87.8 | 171.8 | -62.8 | 179.3 | 174.3 | -149.9 | -2 | 107.4 | S22 S26 | S22-R24 VanDerWaalsContact C-N 3.26Å; S22-R24 PolarHBondContact O-N 3.37Å; R24-S26 PolarHBondContact O-N 3Å |
| 25 | H | 49.3 | Very low | 52 | Low | 169 Ų | 169 | 140 Ų | 140 | 78% | 0.782 | 77% | 0.772 | S | S | * | * | | | trans | -72.2 | 82.2 | 152.6 | -65.7 | -26.2 | 0 | 0 | 0 | 105.9 | S23 G27 | S23-H25 PolarHBondContact O-N 3.1Å; H25-G27 PolarHBondContact O-N 3.39Å |
| 26 | S | 49.5 | Very low | 52.6 | Low | 118 Ų | 118 | 139.2 Ų | 139.2 | 83% | 0.825 | 77% | 0.772 | S | S | * | * | | | trans | -62.8 | 67.7 | 151.3 | 56 | 0 | 0 | 0 | 0 | 107.5 | R24 | R24-S26 PolarHBondContact O-N 3Š|
| 27 | G | 47.6 | Very low | 52.9 | Low | 62 Ų | 62 | 140.9 Ų | 140.9 | 64% | 0.639 | 78% | 0.777 | S | S | * | * | | | trans | -101.8 | 107 | 162.6 | 0 | 0 | 0 | 0 | 0 | 105 | H25 | H25-G27 PolarHBondContact O-N 3.39Š|
| 28 | E | 50.8 | Low | 52.8 | Low | 174 Ų | 174 | 141.1 Ų | 141.1 | 81% | 0.813 | 78% | 0.782 | S | S | * | * | | | trans | -38.7 | 135.6 | 174.5 | -150.7 | 169.7 | 125 | 0 | 0 | 111.5 | T30 | E28-T30 PolarHBondContact O-N 2.93Š|
| 29 | P | 54.1 | Low | 53 | Low | 119 Ų | 119 | 141.1 Ų | 141.1 | 77% | 0.773 | 79% | 0.785 | S | S | * | * | | | trans | -65.2 | 101.2 | 172.5 | 27.6 | -31.6 | 0 | 0 | 0 | 107 | S31 | P29-S31 VanDerWaalsContact C-N 3.28Å; P29-S31 PolarHBondContact O-N 2.88Å |
| 30 | T | 54.2 | Low | 53.2 | Low | 134 Ų | 134 | 143 Ų | 143 | 82% | 0.822 | 79% | 0.786 | S | S | * | * | | | trans | -59.4 | 100.1 | 173.3 | -15 | 0 | 0 | 0 | 0 | 106.6 | E28 I32 | E28-T30 PolarHBondContact O-N 2.93Å; T30-I32 PolarHBondContact O-N 3.46Å |
| 31 | S | 59 | Low | 52.8 | Low | 104 Ų | 104 | 137.4 Ų | 137.4 | 73% | 0.727 | 78% | 0.779 | S | S | * | * | | | trans | -49.2 | 110.1 | 174.5 | 178.2 | 0 | 0 | 0 | 0 | 107.4 | P29 R33 | P29-S31 VanDerWaalsContact C-N 3.28Å; P29-S31 PolarHBondContact O-N 2.88Å; S31-R33 PolarHBondContact O-N 3.33Å |
| 32 | I | 55.4 | Low | 53.2 | Low | 157 Ų | 157 | 133.5 Ų | 133.5 | 81% | 0.805 | 78% | 0.776 | S | S | * | * | | | trans | -65.9 | 77.6 | 167.1 | 43 | 162.5 | 0 | 0 | 0 | 107.3 | T30 E34 | T30-I32 PolarHBondContact O-N 3.46Å; I32-E34 VanDerWaalsContact C-N 3.31Å; I32-E34 PolarHBondContact O-N 3.44Å |
| 33 | R | 59.2 | Low | 53.3 | Low | 220 Ų | 220 | 137.8 Ų | 137.8 | 83% | 0.83 | 79% | 0.785 | S | S | * | * | | | trans | -68.7 | 99.2 | 167.6 | -173 | 174.3 | 170.1 | -172.2 | -4.7 | 105.8 | S31 | S31-R33 PolarHBondContact O-N 3.33Š|
| 34 | E | 61.3 | Low | 53.2 | Low | 162 Ų | 162 | 136.6 Ų | 136.6 | 76% | 0.757 | 79% | 0.788 | S | S | * | * | | | trans | -50.1 | 124.1 | 174.4 | -62.4 | -176 | 141.4 | 0 | 0 | 108.3 | I32 S36 | I32-E34 VanDerWaalsContact C-N 3.31Å; I32-E34 PolarHBondContact O-N 3.44Å; E34-S36 PolarHBondContact O-N 3.43Å |
| 35 | P | 55 | Low | 53.4 | Low | 117 Ų | 117 | 133.3 Ų | 133.3 | 76% | 0.76 | 79% | 0.786 | S | S | * | * | | | trans | -64.1 | 111.8 | -178 | 23.7 | -30.8 | 0 | 0 | 0 | 108.5 | V37 | P35-V37 PolarHBondContact O-N 2.98Å; P35-V37 VanDerWaalsContact O-N 3.08Å |
| 36 | S | 57.4 | Low | 53.7 | Low | 106 Ų | 106 | 132.2 Ų | 132.2 | 74% | 0.741 | 79% | 0.786 | S | S | * | * | | | trans | -63.6 | 110.5 | 168.2 | -54.6 | 0 | 0 | 0 | 0 | 107.7 | E34 S38 | E34-S36 PolarHBondContact O-N 3.43Å; S36-S38 VanDerWaalsContact C-N 3.32Å; S36-S38 PolarHBondContact O-N 2.92Å |
| 37 | V | 52.9 | Low | 54.1 | Low | 137 Ų | 137 | 132.3 Ų | 132.3 | 83% | 0.83 | 78% | 0.777 | S | S | * | * | | | trans | -71.2 | 86.7 | 174.9 | -73.2 | 0 | 0 | 0 | 0 | 109.5 | P35 S39 | P35-V37 PolarHBondContact O-N 2.98Å; P35-V37 VanDerWaalsContact O-N 3.08Å; V37-S39 PolarHBondContact O-N 3.06Å |
| 38 | S | 54.1 | Low | 54.7 | Low | 113 Ų | 113 | 133.9 Ų | 133.9 | 79% | 0.79 | 78% | 0.778 | S | S | * | * | | | trans | -79.9 | 102.4 | 156.6 | -82.9 | 0 | 0 | 0 | 0 | 107.3 | S36 D40 | S36-S38 VanDerWaalsContact C-N 3.32Å; S36-S38 PolarHBondContact O-N 2.92Å; S38-D40 VanDerWaalsContact C-N 3.3Å; S38-D40 PolarHBondContact O-N 3.27Å |
| 39 | S | 55.6 | Low | 55.2 | Low | 126 Ų | 126 | 134.4 Ų | 134.4 | 88% | 0.881 | 77% | 0.774 | S | S | * | * | | | trans | -64.2 | 93.6 | 163 | -78.7 | 0 | 0 | 0 | 0 | 108.4 | V37 | V37-S39 PolarHBondContact O-N 3.06Š|
| 40 | D | 55.2 | Low | 55.6 | Low | 149 Ų | 149 | 135.7 Ų | 135.7 | 80% | 0.797 | 78% | 0.775 | S | S | * | * | | | trans | -113.8 | 121.3 | 154.5 | -142.8 | -30.7 | 0 | 0 | 0 | 107.3 | S38 A42 | S38-D40 VanDerWaalsContact C-N 3.3Å; S38-D40 PolarHBondContact O-N 3.27Å; D40-A42 PolarHBondContact O-N 2.81Å |
| 41 | V | 48.6 | Very low | 55.9 | Low | 127 Ų | 127 | 136.2 Ų | 136.2 | 77% | 0.77 | 77% | 0.772 | S | S | * | * | | | trans | -71.1 | 108.2 | -177 | 167.9 | 0 | 0 | 0 | 0 | 107.4 | E43 | V41-E43 HydrophobicContact CG1-CG 4.47Š|
| 42 | A | 55.2 | Low | 56 | Low | 92 Ų | 92 | 134.3 Ų | 134.3 | 76% | 0.76 | 76% | 0.762 | S | S | * | * | | | trans | -113.5 | 103.6 | 163.4 | 0 | 0 | 0 | 0 | 0 | 108.1 | D40 G44 | D40-A42 PolarHBondContact O-N 2.81Å; A42-G44 PolarHBondContact O-N 3.32Å |
| 43 | E | 49.2 | Very low | 56.2 | Low | 192 Ų | 192 | 132.6 Ų | 132.6 | 90% | 0.897 | 76% | 0.761 | S | S | * | * | | | trans | -57.2 | 119 | 162.9 | -59.9 | -150.4 | 164.5 | 0 | 0 | 109 | V41 | V41-E43 HydrophobicContact CG1-CG 4.47Š|
| 44 | G | 47.1 | Very low | 56.2 | Low | 68 Ų | 68 | 128.9 Ų | 128.9 | 70% | 0.701 | 76% | 0.757 | S | S | * | * | | | trans | 175.4 | 44.9 | -174.9 | 0 | 0 | 0 | 0 | 0 | 112.1 | A42 | A42-G44 PolarHBondContact O-N 3.32Š|
| 45 | L | 50.3 | Low | 56 | Low | 153 Ų | 153 | 132.2 Ų | 132.2 | 80% | 0.801 | 76% | 0.763 | S | S | * | * | | | trans | -96.1 | 80.5 | 167 | -65.5 | 168.1 | 0 | 0 | 0 | 107.1 | | |
| 46 | D | 56.6 | Low | 56.1 | Low | 146 Ų | 146 | 132.4 Ų | 132.4 | 78% | 0.781 | 76% | 0.761 | S | S | * | * | | | trans | -89.3 | 112.9 | 150.2 | -169.9 | 25.5 | 0 | 0 | 0 | 105.4 | S48 | D46-S48 PolarHBondContact O-N 2.96Š|
| 47 | D | 57.2 | Low | 56.2 | Low | 121 Ų | 121 | 134.3 Ų | 134.3 | 65% | 0.647 | 76% | 0.763 | S | S | * | * | | | trans | -68.4 | 55 | -169.1 | -70.4 | -52 | 0 | 0 | 0 | 113.1 | Y49 | D47-Y49 PolarHBondContact O-N 3.03Š|
| 48 | S | 59.8 | Low | 56.5 | Low | 94 Ų | 94 | 132.9 Ų | 132.9 | 66% | 0.657 | 75% | 0.747 | S | S | * | * | | | trans | -95.2 | 71.5 | 167.7 | 54.5 | 0 | 0 | 0 | 0 | 108.9 | D46 D50 | D46-S48 PolarHBondContact O-N 2.96Å; S48-D50 PolarHBondContact O-N 3.19Å |
| 49 | Y | 61.9 | Low | 57 | Low | 186 Ų | 186 | 131.2 Ų | 131.2 | 73% | 0.729 | 73% | 0.729 | S | S | * | * | | | trans | -61.5 | 96.2 | 153.4 | -65.4 | -79.9 | 0 | 0 | 0 | 106.2 | D47 L51 | D47-Y49 PolarHBondContact O-N 3.03Å; Y49-L51 PolarHBondContact O-N 3.24Å |
| 50 | D | 61.8 | Low | 57.3 | Low | 146 Ų | 146 | 130.2 Ų | 130.2 | 78% | 0.781 | 72% | 0.719 | S | S | * | * | | | trans | -63.4 | 86.4 | 164.6 | -167.8 | 7.6 | 0 | 0 | 0 | 106 | S48 A52 | S48-D50 PolarHBondContact O-N 3.19Å; D50-A52 PolarHBondContact O-N 2.95Å |
| 51 | L | 61.7 | Low | 57.7 | Low | 145 Ų | 145 | 132.2 Ų | 132.2 | 76% | 0.759 | 72% | 0.717 | S | S | * | * | | | trans | -67.7 | 64.2 | 165 | -62.3 | 175.9 | 0 | 0 | 0 | 106.3 | Y49 P53 | Y49-L51 PolarHBondContact O-N 3.24Å; L51-P53 WeakPolarHBondContact O-CD 3.33Å |
| 52 | A | 60.6 | Low | 58.3 | Low | 63 Ų | 63 | 132 Ų | 132 | 52% | 0.521 | 71% | 0.712 | S | S | . | * | | | trans | -45.5 | 121.4 | 159.1 | 0 | 0 | 0 | 0 | 0 | 104.5 | D50 L54 | D50-A52 PolarHBondContact O-N 2.95Å; A52-L54 PolarHBondContact O-N 3.44Å |
| 53 | P | 60.3 | Low | 58.5 | Low | 122 Ų | 122 | 136.7 Ų | 136.7 | 79% | 0.792 | 71% | 0.71 | S | S | * | * | | | trans | -48.4 | 116.6 | -174 | -28 | 33.1 | 0 | 0 | 0 | 106.2 | L51 R55 | L51-P53 WeakPolarHBondContact O-CD 3.33Å; P53-R55 PolarHBondContact O-N 3.19Å |
| 54 | L | 57.5 | Low | 59.1 | Low | 142 Ų | 142 | 131 Ų | 131 | 74% | 0.743 | 70% | 0.695 | S | S | * | * | | | trans | -53.3 | 91.7 | 171 | -110.1 | 142.6 | 0 | 0 | 0 | 103.2 | A52 T56 | A52-L54 PolarHBondContact O-N 3.44Å; L54-T56 WeakPolarHBondContact O-CA 3.46Å; L54-T56 PolarHBondContact O-N 3.09Å |
| 55 | R | 57.9 | Low | 59.8 | Low | 232 Ų | 232 | 133 Ų | 133 | 88% | 0.875 | 70% | 0.698 | S | S | * | * | | | trans | -42.6 | 99 | 176.6 | 34.3 | -179.8 | 162 | 130.8 | 0.5 | 103.1 | P53 L57 | P53-R55 PolarHBondContact O-N 3.19Å; R55-L57 VanDerWaalsContact C-N 3.31Å; R55-L57 WeakPolarHBondContact O-CA 3.44Å; R55-L57 PolarHBondContact O-N 3.02Å |
| 56 | T | 57.9 | Low | 60.6 | Low | 120 Ų | 120 | 131.7 Ų | 131.7 | 74% | 0.736 | 69% | 0.692 | S | S | * | * | | | trans | -43.8 | 105.7 | -158.3 | 31.8 | 0 | 0 | 0 | 0 | 105.4 | L54 H58 | L54-T56 WeakPolarHBondContact O-CA 3.46Å; L54-T56 PolarHBondContact O-N 3.09Å; T56-H58 VanDerWaalsContact O-CA 3.28Å; T56-H58 WeakPolarHBondContact O-CA 3.49Å; T56-H58 PolarHBondContact O-N 3.03Å |
| 57 | L | 59.2 | Low | 61.2 | Low | 147 Ų | 147 | 128.2 Ų | 128.2 | 77% | 0.77 | 67% | 0.673 | S | S | * | * | | | trans | -60.5 | 97.1 | -172.7 | -152.1 | 150 | 0 | 0 | 0 | 101.6 | R55 D59 | R55-L57 VanDerWaalsContact C-N 3.31Å; R55-L57 WeakPolarHBondContact O-CA 3.44Å; R55-L57 PolarHBondContact O-N 3.02Å; L57-D59 PolarHBondContact O-N 2.93Å |
| 58 | H | 58.3 | Low | 61.9 | Low | 107 Ų | 107 | 129.5 Ų | 129.5 | 50% | 0.495 | 67% | 0.673 | S | S | . | * | | | trans | -54.3 | 110.1 | -157.3 | -130.9 | -63.3 | 0 | 0 | 0 | 104.2 | T56 P60 | T56-H58 VanDerWaalsContact O-CA 3.28Å; T56-H58 WeakPolarHBondContact O-CA 3.49Å; T56-H58 PolarHBondContact O-N 3.03Å; H58-P60 VanDerWaalsContact O-CD 3.3Å; H58-P60 WeakPolarHBondContact O-CD 3.4Å |
| 59 | D | 64.6 | Low | 62.5 | Low | 77 Ų | 77 | 132.5 Ų | 132.5 | 41% | 0.412 | 67% | 0.674 | S | S | . | * | | | trans | -57.9 | 121.4 | -174 | -175.4 | -15.9 | 0 | 0 | 0 | 104.7 | L57 Y61 D62 | L57-D59 PolarHBondContact O-N 2.93Å; D59-Y61 PolarHBondContact O-N 2.91Å; D59-Y61 WeakPolarHBondContact OD1-CB 3.28Å; D59-Y61 WeakPolarHBondContact OD1-CD2 3.33Å; D59-Y61 PolarHBondContact OD1-N 3.37Å; D59-D62 HydrophobicContact CB-CB 4.18Å; D59-D62 VanDerWaalsContact O-CB 3.32Å; D59-D62 WeakPolarHBondContact O-CB 3.22Å; D59-D62 PolarHBondContact O-N 2.76Å |
| 60 | P | 62.5 | Low | 62.9 | Low | 105 Ų | 105 | 129.4 Ų | 129.4 | 68% | 0.682 | 67% | 0.665 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -55.6 | -18.9 | 178.3 | 22 | -33.6 | 0 | 0 | 0 | 111.7 | H58 | H58-P60 VanDerWaalsContact O-CD 3.3Å; H58-P60 WeakPolarHBondContact O-CD 3.4Å |
| 61 | Y | 63 | Low | 63.7 | Low | 191 Ų | 191 | 126.3 Ų | 126.3 | 75% | 0.749 | 65% | 0.651 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -79.3 | -16.6 | 173.7 | -53.7 | -60.5 | 0 | 0 | 0 | 114.5 | D59 R63 | D59-Y61 PolarHBondContact O-N 2.91Å; D59-Y61 WeakPolarHBondContact OD1-CB 3.28Å; D59-Y61 WeakPolarHBondContact OD1-CD2 3.33Å; D59-Y61 PolarHBondContact OD1-N 3.37Å; Y61-R63 VanDerWaalsContact C-N 3.34Å; Y61-R63 PolarHBondContact O-N 2.78Å |
| 62 | D | 61.7 | Low | 64.6 | Low | 123 Ų | 123 | 124.8 Ų | 124.8 | 66% | 0.658 | 64% | 0.644 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -76.1 | -21.4 | -175.3 | -130.4 | 12.5 | 0 | 0 | 0 | 113.1 | D59 | D59-D62 HydrophobicContact CB-CB 4.18Å; D59-D62 VanDerWaalsContact O-CB 3.32Å; D59-D62 WeakPolarHBondContact O-CB 3.22Å; D59-D62 PolarHBondContact O-N 2.76Å |
| 63 | R | 58.6 | Low | 65.7 | Low | 191 Ų | 191 | 127 Ų | 127 | 72% | 0.721 | 64% | 0.643 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -107.5 | 2.5 | -176.5 | -78.1 | -170.1 | 176.8 | -163.7 | 2.9 | 115.2 | Y61 S65 | Y61-R63 VanDerWaalsContact C-N 3.34Å; Y61-R63 PolarHBondContact O-N 2.78Å; R63-S65 PolarHBondContact O-N 3.44Å |
| 64 | A | 62 | Low | 66.9 | Low | 71 Ų | 71 | 125 Ų | 125 | 59% | 0.587 | 63% | 0.626 | S | S | * | * | | | trans | -72.2 | 68 | 162.1 | 0 | 0 | 0 | 0 | 0 | 108.4 | L66 | A64-L66 PolarHBondContact O-N 2.83Š|
| 65 | S | 63.2 | Low | 68.1 | Low | 110 Ų | 110 | 120.8 Ų | 120.8 | 77% | 0.769 | 61% | 0.612 | S | S | * | * | | | trans | -60.6 | 91.6 | 159.6 | -74.5 | 0 | 0 | 0 | 0 | 106 | R63 D67 | R63-S65 PolarHBondContact O-N 3.44Å; S65-D67 VanDerWaalsContact C-N 3.32Å; S65-D67 PolarHBondContact O-N 2.99Å |
| 66 | L | 66.4 | Low | 69.5 | Low | 126 Ų | 126 | 115.3 Ų | 115.3 | 66% | 0.66 | 60% | 0.596 | S | S | * | * | | | trans | -57.4 | 102.8 | 166.6 | -70.8 | 164.4 | 0 | 0 | 0 | 105.6 | A64 F68 | A64-L66 PolarHBondContact O-N 2.83Å; L66-F68 VanDerWaalsContact C-N 3.28Å; L66-F68 HydrophobicContact CB-CE2 4.23Å; L66-F68 HydrophobicContact CB-CZ 4.16Å; L66-F68 WeakPolarHBondContact O-CD2 3.19Å; L66-F68 WeakPolarHBondContact O-CE2 3.36Å; L66-F68 PolarHBondContact O-N 2.97Å |
| 67 | D | 69.7 | Low | 70.9 | Confident | 74 Ų | 74 | 117.4 Ų | 117.4 | 40% | 0.396 | 59% | 0.591 | S | S | . | * | | | trans | -72.5 | 93.6 | 172.2 | -170.1 | -5.6 | 0 | 0 | 0 | 107.4 | S65 K69 F70 | S65-D67 VanDerWaalsContact C-N 3.32Å; S65-D67 PolarHBondContact O-N 2.99Å; D67-K69 PolarHBondContact O-N 2.96Å; D67-K69 VanDerWaalsContact OD1-CB 3.22Å; D67-K69 WeakPolarHBondContact OD1-CB 3.11Å; D67-K69 WeakPolarHBondContact OD1-CD 3.18Å; D67-K69 WeakPolarHBondContact OD1-CG 3.41Å; D67-K69 PolarHBondContact OD1-N 2.91Å; D67-F70 HydrophobicContact CB-CD2 3.94Å; D67-F70 HydrophobicContact CB-CE2 4.19Å; D67-F70 PolarHBondContact O-N 2.79Å; D67-F70 VanDerWaalsContact OD2-CE2 3.28Å; D67-F70 WeakPolarHBondContact OD2-CE2 3.44Å |
| 68 | F | 71.2 | Confident | 72.4 | Confident | 147 Ų | 147 | 114.3 Ų | 114.3 | 65% | 0.645 | 57% | 0.574 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -58.2 | -16.8 | -179.3 | -68.1 | -80.2 | 0 | 0 | 0 | 112.9 | L66 F70 V71 | L66-F68 VanDerWaalsContact C-N 3.28Å; L66-F68 HydrophobicContact CB-CE2 4.23Å; L66-F68 HydrophobicContact CB-CZ 4.16Å; L66-F68 WeakPolarHBondContact O-CD2 3.19Å; L66-F68 WeakPolarHBondContact O-CE2 3.36Å; L66-F68 PolarHBondContact O-N 2.97Å; F68-F70 PolarHBondContact O-N 2.74Å; F68-V71 HydrophobicContact CD1-CG2 4.2Å; F68-V71 WeakPolarHBondContact O-CB 3.14Å; F68-V71 PolarHBondContact O-N 2.67Å; F68-V71 VanDerWaalsContact O-N 3.09Å |
| 69 | K | 72.7 | Confident | 73.7 | Confident | 157 Ų | 157 | 112.5 Ų | 112.5 | 68% | 0.683 | 57% | 0.574 | S | S | * | * | H | α-helix | trans | -58 | -34.4 | 176.8 | -63.6 | 174.9 | -174.8 | -176.6 | 0 | 112.4 | D67 | D67-K69 PolarHBondContact O-N 2.96Å; D67-K69 VanDerWaalsContact OD1-CB 3.22Å; D67-K69 WeakPolarHBondContact OD1-CB 3.11Å; D67-K69 WeakPolarHBondContact OD1-CD 3.18Å; D67-K69 WeakPolarHBondContact OD1-CG 3.41Å; D67-K69 PolarHBondContact OD1-N 2.91Å |
| 70 | F | 70.7 | Confident | 74.7 | Confident | 122 Ų | 122 | 118.5 Ų | 118.5 | 54% | 0.535 | 59% | 0.591 | S | S | . | * | H | α-helix | trans | -88.2 | -7.7 | -179.3 | -59.1 | -67.6 | 0 | 0 | 0 | 113.6 | D67 F68 E73 N74 | D67-F70 HydrophobicContact CB-CD2 3.94Å; D67-F70 HydrophobicContact CB-CE2 4.19Å; D67-F70 PolarHBondContact O-N 2.79Å; D67-F70 VanDerWaalsContact OD2-CE2 3.28Å; D67-F70 WeakPolarHBondContact OD2-CE2 3.44Å; F68-F70 PolarHBondContact O-N 2.74Å; F70-E73 WeakPolarHBondContact CD1-OE2 3.28Å; F70-N74 WeakPolarHBondContact O-CB 3.5Å; F70-N74 PolarHBondContact O-N 2.83Å |
| 71 | V | 77.4 | Confident | 76 | Confident | 80 Ų | 80 | 119.6 Ų | 119.6 | 49% | 0.485 | 59% | 0.586 | S | S | . | * | H | α-helix | trans | -66.1 | -45.7 | 179.1 | 176.1 | 0 | 0 | 0 | 0 | 109.9 | F68 N74 A75 | F68-V71 HydrophobicContact CD1-CG2 4.2Å; F68-V71 WeakPolarHBondContact O-CB 3.14Å; F68-V71 PolarHBondContact O-N 2.67Å; F68-V71 VanDerWaalsContact O-N 3.09Å; V71-N74 PolarHBondContact O-N 3.37Å; V71-A75 WeakPolarHBondContact O-CB 3.41Å; V71-A75 PolarHBondContact O-N 2.82Å |
| 72 | D | 81.5 | Confident | 77.2 | Confident | 114 Ų | 114 | 117.9 Ų | 117.9 | 61% | 0.61 | 58% | 0.58 | S | S | * | * | H | α-helix | trans | -67.4 | -43.2 | 179.1 | -71.9 | -18.5 | 0 | 0 | 0 | 111.9 | N74 A75 Q76 | D72-N74 VanDerWaalsContact C-N 3.34Å; D72-N74 PolarHBondContact O-N 2.67Å; D72-A75 PolarHBondContact O-N 2.75Å; D72-Q76 WeakPolarHBondContact O-CB 3.32Å; D72-Q76 WeakPolarHBondContact O-CG 2.9Å; D72-Q76 PolarHBondContact O-N 2.76Å |
| 73 | E | 83.2 | Confident | 78.2 | Confident | 109 Ų | 109 | 116.2 Ų | 116.2 | 51% | 0.509 | 58% | 0.576 | S | S | . | * | H | α-helix | trans | -62.9 | -41.7 | 177.1 | -65.9 | -176.3 | 172.2 | 0 | 0 | 111.6 | F70 Q76 R77 | F70-E73 WeakPolarHBondContact CD1-OE2 3.28Å; E73-Q76 PolarHBondContact O-N 2.92Å; E73-R77 VanDerWaalsContact O-CG 3.28Å; E73-R77 WeakPolarHBondContact O-CG 3.4Å; E73-R77 PolarHBondContact O-N 2.59Å |
| 74 | N | 84.9 | Confident | 79.4 | Confident | 80 Ų | 80 | 112.3 Ų | 112.3 | 43% | 0.428 | 58% | 0.575 | S | S | . | * | H | α-helix | trans | -67.1 | -40.8 | 177.6 | -166.1 | 40.8 | 0 | 0 | 0 | 111.6 | F70 V71 D72 R77 L78 | F70-N74 WeakPolarHBondContact O-CB 3.5Å; F70-N74 PolarHBondContact O-N 2.83Å; V71-N74 PolarHBondContact O-N 3.37Å; D72-N74 VanDerWaalsContact C-N 3.34Å; D72-N74 PolarHBondContact O-N 2.67Å; N74-R77 PolarHBondContact O-N 2.84Å; N74-L78 WeakPolarHBondContact O-CB 3.3Å; N74-L78 WeakPolarHBondContact O-CG 3.28Å; N74-L78 PolarHBondContact O-N 2.9Å |
| 75 | A | 83.9 | Confident | 80.4 | Confident | 54 Ų | 54 | 114.7 Ų | 114.7 | 45% | 0.446 | 58% | 0.584 | S | S | . | * | H | α-helix | trans | -63.1 | -41 | 174.4 | 0 | 0 | 0 | 0 | 0 | 112.2 | V71 D72 R77 L78 S79 | V71-A75 WeakPolarHBondContact O-CB 3.41Å; V71-A75 PolarHBondContact O-N 2.82Å; D72-A75 PolarHBondContact O-N 2.75Å; A75-R77 VanDerWaalsContact C-N 3.35Å; A75-L78 PolarHBondContact O-N 2.74Å; A75-S79 PolarHBondContact O-N 2.84Å; A75-S79 PolarHBondContact O-OG 2.86Å; A75-S79 VanDerWaalsContact O-OG 3.1Å |
| 76 | Q | 86.7 | Confident | 81.3 | Confident | 116 Ų | 116 | 116.4 Ų | 116.4 | 54% | 0.542 | 58% | 0.584 | S | S | . | * | H | α-helix | trans | -64.9 | -37.4 | 174.5 | -75.2 | -176.4 | 2.5 | 0 | 0 | 112.5 | D72 E73 S79 R80 | D72-Q76 WeakPolarHBondContact O-CB 3.32Å; D72-Q76 WeakPolarHBondContact O-CG 2.9Å; D72-Q76 PolarHBondContact O-N 2.76Å; E73-Q76 PolarHBondContact O-N 2.92Å; Q76-S79 PolarHBondContact O-OG 2.74Å; Q76-R80 WeakPolarHBondContact O-CG 3.39Å; Q76-R80 PolarHBondContact O-N 2.76Å |
| 77 | R | 88.4 | Confident | 81.9 | Confident | 165 Ų | 165 | 115.7 Ų | 115.7 | 62% | 0.623 | 59% | 0.586 | S | S | * | * | H | α-helix | trans | -65.9 | -47.8 | 174.4 | -73.8 | 173.1 | 62.2 | -151.1 | -5.1 | 111.6 | E73 N74 A75 S79 R80 E81 | E73-R77 VanDerWaalsContact O-CG 3.28Å; E73-R77 WeakPolarHBondContact O-CG 3.4Å; E73-R77 PolarHBondContact O-N 2.59Å; N74-R77 PolarHBondContact O-N 2.84Å; A75-R77 VanDerWaalsContact C-N 3.35Å; R77-S79 PolarHBondContact O-N 3.37Å; R77-R80 PolarHBondContact O-N 2.77Å; R77-E81 PolarHBondContact O-N 2.81Å |
| 78 | L | 89 | Confident | 82.3 | Confident | 81 Ų | 81 | 119.8 Ų | 119.8 | 42% | 0.424 | 61% | 0.608 | S | S | . | * | H | α-helix | trans | -62.7 | -39.9 | -179.8 | -74.1 | 170.2 | 0 | 0 | 0 | 112.6 | N74 A75 R80 E81 Y82 | N74-L78 WeakPolarHBondContact O-CB 3.3Å; N74-L78 WeakPolarHBondContact O-CG 3.28Å; N74-L78 PolarHBondContact O-N 2.9Å; A75-L78 PolarHBondContact O-N 2.74Å; L78-R80 VanDerWaalsContact C-N 3.26Å; L78-R80 PolarHBondContact O-N 2.96Å; L78-E81 PolarHBondContact O-N 2.98Å; L78-Y82 HydrophobicContact CD2-CD2 4.03Å; L78-Y82 HydrophobicContact CD2-CE2 4.01Å; L78-Y82 PolarHBondContact O-N 3.26Å |
| 79 | S | 87.4 | Confident | 82.5 | Confident | 69 Ų | 69 | 121.3 Ų | 121.3 | 48% | 0.483 | 62% | 0.616 | S | S | . | * | H | α-helix | trans | -67 | -25.8 | 177.1 | 57.4 | 0 | 0 | 0 | 0 | 113.8 | A75 Q76 R77 | A75-S79 PolarHBondContact O-N 2.84Å; A75-S79 PolarHBondContact O-OG 2.86Å; A75-S79 VanDerWaalsContact O-OG 3.1Å; Q76-S79 PolarHBondContact O-OG 2.74Å; R77-S79 PolarHBondContact O-N 3.37Å |
| 80 | R | 85.1 | Confident | 82.4 | Confident | 204 Ų | 204 | 119 Ų | 119 | 77% | 0.77 | 63% | 0.626 | S | S | * | * | H | α-helix | trans | -77.9 | -39.9 | 173 | -71 | 175.7 | -178.3 | 177.8 | 3.8 | 112.4 | Q76 R77 L78 | Q76-R80 WeakPolarHBondContact O-CG 3.39Å; Q76-R80 PolarHBondContact O-N 2.76Å; R77-R80 PolarHBondContact O-N 2.77Å; L78-R80 VanDerWaalsContact C-N 3.26Å; L78-R80 PolarHBondContact O-N 2.96Å |
| 81 | E | 90 | Very high | 82.3 | Confident | 127 Ų | 127 | 122.8 Ų | 122.8 | 59% | 0.593 | 66% | 0.66 | S | S | * | * | H | α-helix | trans | -76.5 | -36.8 | -179 | -169.9 | 165.5 | -161.8 | 0 | 0 | 112.1 | R77 L78 P83 | R77-E81 PolarHBondContact O-N 2.81Å; L78-E81 PolarHBondContact O-N 2.98Å; E81-P83 WeakPolarHBondContact O-CD 3.15Å |
| 82 | Y | 87.6 | Confident | 82.5 | Confident | 155 Ų | 155 | 125 Ų | 125 | 61% | 0.608 | 67% | 0.669 | S | S | * | * | S | Bend | trans | -124.7 | 76.3 | -179.5 | -53.4 | -74 | 0 | 0 | 0 | 109.9 | L78 | L78-Y82 HydrophobicContact CD2-CD2 4.03Å; L78-Y82 HydrophobicContact CD2-CE2 4.01Å; L78-Y82 PolarHBondContact O-N 3.26Å |
| 83 | P | 83.6 | Confident | 82.6 | Confident | 89 Ų | 89 | 125.5 Ų | 125.5 | 58% | 0.578 | 67% | 0.672 | S | S | * | * | P | Polyproline II helix | trans | -61 | 148.3 | 174.1 | 27.1 | -34.1 | 0 | 0 | 0 | 110 | E81 | E81-P83 WeakPolarHBondContact O-CD 3.15Š|
| 84 | P | 82.7 | Confident | 82.5 | Confident | 109 Ų | 109 | 126.4 Ų | 126.4 | 71% | 0.708 | 68% | 0.681 | S | S | * | * | P | Polyproline II helix | trans | -58.2 | 146.4 | 175.9 | 25.1 | -33.5 | 0 | 0 | 0 | 110.3 | I86 | P84-I86 PolarHBondContact O-N 2.95Š|
| 85 | P | 83.2 | Confident | 82.4 | Confident | 120 Ų | 120 | 129.2 Ų | 129.2 | 78% | 0.779 | 70% | 0.696 | S | S | * | * | P | Polyproline II helix | trans | -60.3 | 129.8 | 177.9 | 25 | -32.6 | 0 | 0 | 0 | 109.7 | P87 | P85-P87 VanDerWaalsContact O-CD 3.31Å; P85-P87 WeakPolarHBondContact O-CD 3.46Å |
| 86 | I | 81.4 | Confident | 82.3 | Confident | 147 Ų | 147 | 133.9 Ų | 133.9 | 75% | 0.754 | 71% | 0.711 | S | S | * | * | P | Polyproline II helix | trans | -65.1 | 121.3 | 172.5 | -57.9 | 171.2 | 0 | 0 | 0 | 106.5 | P84 L88 | P84-I86 PolarHBondContact O-N 2.95Å; I86-L88 PolarHBondContact O-N 2.98Å |
| 87 | P | 80.1 | Confident | 82 | Confident | 110 Ų | 110 | 135.1 Ų | 135.1 | 71% | 0.714 | 72% | 0.723 | S | S | * | * | | | trans | -58.5 | 113.4 | 172.7 | -20.5 | 32.1 | 0 | 0 | 0 | 108.2 | P85 H89 | P85-P87 VanDerWaalsContact O-CD 3.31Å; P85-P87 WeakPolarHBondContact O-CD 3.46Å; P87-H89 PolarHBondContact O-N 2.98Å; P87-H89 VanDerWaalsContact O-N 3.14Å |
| 88 | L | 78.5 | Confident | 81.6 | Confident | 161 Ų | 161 | 132.9 Ų | 132.9 | 84% | 0.843 | 73% | 0.73 | S | S | * | * | | | trans | -67 | 115.1 | 165.2 | -63.7 | 178.8 | 0 | 0 | 0 | 105.1 | I86 A90 | I86-L88 PolarHBondContact O-N 2.98Å; L88-A90 PolarHBondContact O-N 3.08Å |
| 89 | H | 74.8 | Confident | 81 | Confident | 178 Ų | 178 | 136.9 Ų | 136.9 | 82% | 0.824 | 75% | 0.753 | S | S | * | * | | | trans | -51.1 | 107.6 | 169.9 | -88 | -92.2 | 0 | 0 | 0 | 107.3 | P87 T91 | P87-H89 PolarHBondContact O-N 2.98Å; P87-H89 VanDerWaalsContact O-N 3.14Å; H89-T91 PolarHBondContact O-N 3.38Å; H89-T91 PolarHBondContact O-OG1 3.19Å |
| 90 | A | 70.8 | Confident | 80.5 | Confident | 108 Ų | 108 | 142.6 Ų | 142.6 | 89% | 0.893 | 78% | 0.776 | S | S | * | * | | | trans | -60 | 106.8 | 167.6 | 0 | 0 | 0 | 0 | 0 | 106 | L88 | L88-A90 PolarHBondContact O-N 3.08Š|
| 91 | T | 67.9 | Low | 80 | Confident | 203 Ų | 203 | 137 Ų | 137 | 100% | 1.245 | 78% | 0.776 | S | S | * | * | | | trans | -106.9 | 0 | 166.9 | -43 | 0 | 0 | 0 | 0 | 106.9 | H89 | H89-T91 PolarHBondContact O-N 3.38Å; H89-T91 PolarHBondContact O-OG1 3.19Å |