| 1 | M | 47 | Very low | 55.7 | Low | 237 Ų | 237 | 149.2 Ų | 149.2 | 100% | 1.167 | 84% | 0.835 | S | S | * | * | | | | 0 | 109.6 | 0 | -68.2 | -68.7 | -90.2 | 0 | 0 | 107 | | |
| 2 | S | 62.8 | Low | 55.3 | Low | 117 Ų | 117 | 148.4 Ų | 148.4 | 82% | 0.818 | 84% | 0.836 | S | S | * | * | | | trans | 63 | 98.1 | 161.2 | -37.7 | 0 | 0 | 0 | 0 | 121.2 | | |
| 3 | E | 52.7 | Low | 54.8 | Low | 193 Ų | 193 | 143.7 Ų | 143.7 | 90% | 0.902 | 83% | 0.827 | S | S | * | * | | | trans | -75.8 | 145 | 147.1 | -64.7 | 174.1 | 118.8 | 0 | 0 | 109.3 | | |
| 4 | E | 66.8 | Low | 55.1 | Low | 200 Ų | 200 | 142.2 Ų | 142.2 | 94% | 0.935 | 83% | 0.825 | S | S | * | * | | | trans | -134.8 | 123.4 | 157 | -91.6 | -169.4 | 121.5 | 0 | 0 | 111.5 | | |
| 5 | T | 60.9 | Low | 54.9 | Low | 111 Ų | 111 | 144.6 Ų | 144.6 | 68% | 0.681 | 83% | 0.826 | S | S | * | * | | | trans | -74.1 | 142.4 | -175.6 | 24.7 | 0 | 0 | 0 | 0 | 113.9 | | |
| 6 | K | 57.2 | Low | 54.4 | Low | 171 Ų | 171 | 150.3 Ų | 150.3 | 74% | 0.743 | 83% | 0.83 | S | S | * | * | | | | 53.3 | 122.3 | 111.5 | -57.3 | 175.7 | -178.4 | 170.1 | 0 | 115.8 | | |
| 7 | D | 57.7 | Low | 54.3 | Low | 149 Ų | 149 | 148.8 Ų | 148.8 | 80% | 0.797 | 83% | 0.825 | S | S | * | * | | | | -173.5 | 111.4 | 119 | -85.2 | -30.5 | 0 | 0 | 0 | 108.7 | | |
| 8 | L | 48.8 | Very low | 53.8 | Low | 149 Ų | 149 | 150.6 Ų | 150.6 | 78% | 0.78 | 83% | 0.826 | S | S | * | * | | | | 67.9 | 93.8 | 80.7 | -87.4 | 143.7 | 0 | 0 | 0 | 113.9 | | |
| 9 | A | 49 | Very low | 53.7 | Low | 95 Ų | 95 | 151.5 Ų | 151.5 | 79% | 0.785 | 82% | 0.822 | S | S | * | * | | | trans | 23.7 | 118.6 | 135.2 | 0 | 0 | 0 | 0 | 0 | 119.2 | | |
| 10 | A | 54.6 | Low | 53.4 | Low | 89 Ų | 89 | 152.4 Ų | 152.4 | 74% | 0.736 | 82% | 0.82 | S | S | * | * | | | | -179.2 | 135.3 | 111.4 | 0 | 0 | 0 | 0 | 0 | 110.3 | | |
| 11 | P | 55.4 | Low | 53.5 | Low | 130 Ų | 130 | 154.2 Ų | 154.2 | 84% | 0.844 | 82% | 0.823 | S | S | * | * | P | Polyproline II helix | trans | -77.4 | 129.3 | 166.6 | 30.4 | -29.2 | 0 | 0 | 0 | 110.2 | A13 | P11-A13 PolarHBondContact O-N 3.22Š|
| 12 | V | 50.4 | Low | 53.7 | Low | 140 Ų | 140 | 150.5 Ų | 150.5 | 85% | 0.848 | 81% | 0.808 | S | S | * | * | P | Polyproline II helix | trans | -58.9 | 120.5 | 175.5 | 176.8 | 0 | 0 | 0 | 0 | 110.2 | | |
| 13 | A | 49.6 | Very low | 53.2 | Low | 87 Ų | 87 | 153.8 Ų | 153.8 | 72% | 0.719 | 81% | 0.811 | S | S | * | * | P | Polyproline II helix | trans | -79.3 | 132.8 | 168.3 | 0 | 0 | 0 | 0 | 0 | 109.8 | P11 | P11-A13 PolarHBondContact O-N 3.22Š|
| 14 | P | 58.2 | Low | 53.6 | Low | 123 Ų | 123 | 153.4 Ų | 153.4 | 80% | 0.799 | 81% | 0.809 | S | S | * | * | P | Polyproline II helix | trans | -80 | 126.4 | 173.5 | 29.5 | -30 | 0 | 0 | 0 | 111.3 | | |
| 15 | E | 52.4 | Low | 52.9 | Low | 178 Ų | 178 | 150.8 Ų | 150.8 | 83% | 0.832 | 80% | 0.801 | S | S | * | * | | | trans | -45 | 127.4 | 168.9 | -166.4 | 179 | 166.1 | 0 | 0 | 112.7 | V17 | E15-V17 PolarHBondContact O-N 2.69Š|
| 16 | R | 46.4 | Very low | 52.8 | Low | 236 Ų | 236 | 149 Ų | 149 | 89% | 0.891 | 81% | 0.805 | S | S | * | * | | | trans | -81.7 | 112 | 172.8 | -73 | -176 | 176.3 | -175.4 | -0.7 | 109.1 | | |
| 17 | V | 52.5 | Low | 52.8 | Low | 124 Ų | 124 | 146.1 Ų | 146.1 | 75% | 0.752 | 80% | 0.802 | S | S | * | * | | | trans | -93.6 | 108.6 | 164.4 | 178 | 0 | 0 | 0 | 0 | 108.2 | E15 | E15-V17 PolarHBondContact O-N 2.69Š|
| 18 | E | 46.7 | Very low | 53 | Low | 181 Ų | 181 | 145.3 Ų | 145.3 | 85% | 0.846 | 80% | 0.803 | S | S | * | * | | | trans | -67.6 | 128.3 | 167.9 | -60.9 | 179.2 | 145 | 0 | 0 | 109.1 | | |
| 19 | K | 51.7 | Low | 53.7 | Low | 169 Ų | 169 | 144 Ų | 144 | 74% | 0.735 | 80% | 0.8 | S | S | * | * | | | trans | -157.6 | 109.7 | 155.6 | -122.8 | 176.3 | 176.3 | 179.6 | 0 | 112.8 | | |
| 20 | E | 48.2 | Very low | 54.6 | Low | 168 Ų | 168 | 144.2 Ų | 144.2 | 79% | 0.785 | 79% | 0.794 | S | S | * | * | | | trans | 62.5 | 88.2 | 141.2 | -66.5 | 164.6 | 175.6 | 0 | 0 | 116.9 | | |
| 21 | Q | 54.6 | Low | 55.4 | Low | 191 Ų | 191 | 145.7 Ų | 145.7 | 89% | 0.893 | 80% | 0.796 | S | S | * | * | | | trans | -104.9 | 120.6 | 153 | -78.8 | -172.3 | -8.1 | 0 | 0 | 109.7 | E23 | Q21-E23 PolarHBondContact O-N 2.91Š|
| 22 | N | 50.6 | Low | 55.8 | Low | 160 Ų | 160 | 146.7 Ų | 146.7 | 86% | 0.856 | 79% | 0.794 | S | S | * | * | | | trans | -54.6 | 116.4 | 177.7 | -147.8 | -8.1 | 0 | 0 | 0 | 110.5 | E24 | N22-E24 PolarHBondContact O-N 3.25Š|
| 23 | E | 52.7 | Low | 56.2 | Low | 186 Ų | 186 | 150.2 Ų | 150.2 | 87% | 0.869 | 80% | 0.798 | S | S | * | * | | | trans | -75.2 | 93.8 | 173.5 | -70 | -173.5 | 153.3 | 0 | 0 | 109.6 | Q21 D25 | Q21-E23 PolarHBondContact O-N 2.91Å; E23-D25 PolarHBondContact O-N 3.37Å |
| 24 | E | 61.4 | Low | 56.4 | Low | 184 Ų | 184 | 151.8 Ų | 151.8 | 86% | 0.86 | 80% | 0.799 | S | S | * | * | | | trans | -80.7 | 97.9 | 158.9 | -85.2 | -172.8 | 162 | 0 | 0 | 108.7 | N22 G26 | N22-E24 PolarHBondContact O-N 3.25Å; E24-G26 VanDerWaalsContact C-N 3.32Å; E24-G26 PolarHBondContact O-N 3.5Å |
| 25 | D | 52.8 | Low | 56.2 | Low | 145 Ų | 145 | 149.1 Ų | 149.1 | 78% | 0.775 | 79% | 0.794 | S | S | * | * | | | trans | -61.2 | 82.3 | 179.5 | -158.1 | -1.1 | 0 | 0 | 0 | 111.6 | E23 T27 | E23-D25 PolarHBondContact O-N 3.37Å; D25-T27 PolarHBondContact O-N 3.23Å |
| 26 | G | 58.5 | Low | 55.9 | Low | 73 Ų | 73 | 148.4 Ų | 148.4 | 75% | 0.753 | 80% | 0.796 | S | S | * | * | | | trans | -78.8 | 63.8 | 177.5 | 0 | 0 | 0 | 0 | 0 | 112.4 | E24 T28 | E24-G26 VanDerWaalsContact C-N 3.32Å; E24-G26 PolarHBondContact O-N 3.5Å; G26-T28 PolarHBondContact O-N 3.21Å |
| 27 | T | 56.3 | Low | 56.2 | Low | 112 Ų | 112 | 142 Ų | 142 | 69% | 0.687 | 79% | 0.788 | S | S | * | * | | | trans | -66 | 106.5 | 173.2 | -63.1 | 0 | 0 | 0 | 0 | 109.6 | D25 | D25-T27 PolarHBondContact O-N 3.23Š|
| 28 | T | 61.6 | Low | 56 | Low | 132 Ų | 132 | 144.1 Ų | 144.1 | 81% | 0.81 | 80% | 0.795 | S | S | * | * | | | trans | -95.1 | 113.5 | 172.3 | -154.5 | 0 | 0 | 0 | 0 | 109.5 | G26 | G26-T28 PolarHBondContact O-N 3.21Š|
| 29 | T | 64.9 | Low | 56.2 | Low | 120 Ų | 120 | 139.3 Ų | 139.3 | 74% | 0.736 | 79% | 0.794 | S | S | * | * | P | Polyproline II helix | trans | -72.7 | 129.7 | 179 | -26.1 | 0 | 0 | 0 | 0 | 109.6 | | |
| 30 | P | 67.6 | Low | 56.5 | Low | 101 Ų | 101 | 135.5 Ų | 135.5 | 66% | 0.656 | 79% | 0.788 | S | S | * | * | P | Polyproline II helix | trans | -62.7 | 148.2 | 171.7 | 26.6 | -33.3 | 0 | 0 | 0 | 110.1 | D32 | P30-D32 PolarHBondContact O-N 3.19Š|
| 31 | P | 70.4 | Confident | 57 | Low | 119 Ų | 119 | 135.9 Ų | 135.9 | 77% | 0.773 | 80% | 0.796 | S | S | * | * | P | Polyproline II helix | trans | -61.4 | 125 | 178.2 | 25.2 | -32.7 | 0 | 0 | 0 | 109.8 | K33 | P31-K33 PolarHBondContact O-N 3.24Š|
| 32 | D | 64.3 | Low | 57.5 | Low | 151 Ų | 151 | 135 Ų | 135 | 81% | 0.807 | 79% | 0.789 | S | S | * | * | P | Polyproline II helix | trans | -54.8 | 123.3 | 177.7 | -108.9 | -28.4 | 0 | 0 | 0 | 110.2 | P30 T34 | P30-D32 PolarHBondContact O-N 3.19Å; D32-T34 PolarHBondContact O-N 3.17Å |
| 33 | K | 58.1 | Low | 58.2 | Low | 214 Ų | 214 | 133.5 Ų | 133.5 | 93% | 0.93 | 79% | 0.786 | S | S | * | * | S | Bend | trans | -78.3 | 67.3 | 174.4 | -70.8 | -172.4 | 179.1 | 179.4 | 0 | 109.6 | P31 | P31-K33 PolarHBondContact O-N 3.24Š|
| 34 | T | 54.1 | Low | 59.2 | Low | 120 Ų | 120 | 130.1 Ų | 130.1 | 74% | 0.736 | 78% | 0.78 | S | S | * | * | | | trans | -141.7 | 101.2 | 176.3 | -33.5 | 0 | 0 | 0 | 0 | 108.3 | D32 | D32-T34 PolarHBondContact O-N 3.17Š|
| 35 | G | 54 | Low | 59.7 | Low | 68 Ų | 68 | 125.8 Ų | 125.8 | 70% | 0.701 | 78% | 0.776 | S | S | * | * | | | trans | 155.4 | 61.3 | 177.4 | 0 | 0 | 0 | 0 | 0 | 115.7 | S37 | G35-S37 PolarHBondContact O-N 3.1Š|
| 36 | N | 45.9 | Very low | 60.7 | Low | 163 Ų | 163 | 126.7 Ų | 126.7 | 87% | 0.872 | 78% | 0.777 | S | S | * | * | | | trans | -66.5 | 106.2 | 167.8 | -17.1 | 4.7 | 0 | 0 | 0 | 107.4 | | |
| 37 | S | 53.1 | Low | 61.4 | Low | 102 Ų | 102 | 129.2 Ų | 129.2 | 71% | 0.713 | 78% | 0.778 | S | S | * | * | | | trans | -163.4 | 105.2 | 157.3 | 63.4 | 0 | 0 | 0 | 0 | 111.3 | G35 | G35-S37 PolarHBondContact O-N 3.1Š|
| 38 | N | 48.9 | Very low | 62 | Low | 168 Ų | 168 | 134.5 Ų | 134.5 | 90% | 0.898 | 79% | 0.785 | S | S | * | * | | | trans | 26.4 | 123.5 | 138 | -113.9 | 4.3 | 0 | 0 | 0 | 119 | | |
| 39 | G | 49.9 | Very low | 62.6 | Low | 80 Ų | 80 | 133.9 Ų | 133.9 | 83% | 0.825 | 78% | 0.781 | S | S | * | * | | | trans | 66.4 | 81.1 | 142.1 | 0 | 0 | 0 | 0 | 0 | 116.7 | | |
| 40 | S | 58 | Low | 63.2 | Low | 88 Ų | 88 | 136.4 Ų | 136.4 | 62% | 0.615 | 78% | 0.781 | S | S | * | * | | | trans | -164.2 | 126.1 | 161.2 | 173.5 | 0 | 0 | 0 | 0 | 108 | K42 | S40-K42 PolarHBondContact O-N 3.37Š|
| 41 | N | 60.1 | Low | 63.5 | Low | 176 Ų | 176 | 142.4 Ų | 142.4 | 94% | 0.941 | 79% | 0.791 | S | S | * | * | | | trans | -57.7 | 75.8 | 168 | -89.3 | -37 | 0 | 0 | 0 | 109.6 | T43 | N41-T43 PolarHBondContact O-N 3.39Š|
| 42 | K | 64.3 | Low | 63.4 | Low | 172 Ų | 172 | 146.3 Ų | 146.3 | 75% | 0.748 | 79% | 0.792 | S | S | * | * | | | trans | -81.1 | 113.4 | 177.1 | -75.8 | -176.1 | 178.5 | 179.6 | 0 | 107.7 | S40 | S40-K42 PolarHBondContact O-N 3.37Š|
| 43 | T | 66.4 | Low | 63.7 | Low | 130 Ų | 130 | 146.7 Ų | 146.7 | 80% | 0.798 | 79% | 0.789 | S | S | * | * | | | trans | -43.9 | 129 | 171.3 | -15.9 | 0 | 0 | 0 | 0 | 109.4 | N41 A45 | N41-T43 PolarHBondContact O-N 3.39Å; T43-A45 PolarHBondContact O-N 3.07Å |
| 44 | P | 72.1 | Confident | 64.1 | Low | 115 Ų | 115 | 144.8 Ų | 144.8 | 75% | 0.747 | 79% | 0.785 | S | S | * | * | | | trans | -59.3 | 129.1 | 179.2 | 23.6 | -32.7 | 0 | 0 | 0 | 109.4 | M46 | P44-M46 PolarHBondContact O-N 3.47Š|
| 45 | A | 73.1 | Confident | 64.7 | Low | 93 Ų | 93 | 146 Ų | 146 | 77% | 0.769 | 79% | 0.786 | S | S | * | * | | | trans | -62.6 | 120.8 | 173 | 0 | 0 | 0 | 0 | 0 | 108.9 | T43 V47 | T43-A45 PolarHBondContact O-N 3.07Å; A45-V47 PolarHBondContact O-N 3Å |
| 46 | M | 74 | Confident | 65 | Low | 164 Ų | 164 | 151.2 Ų | 151.2 | 81% | 0.808 | 79% | 0.79 | S | S | * | * | | | trans | -76.1 | 105.4 | 175 | -68.5 | -169.2 | -61.5 | 0 | 0 | 109.6 | P44 R48 | P44-M46 PolarHBondContact O-N 3.47Å; M46-R48 PolarHBondContact O-N 3.42Å |
| 47 | V | 71.7 | Confident | 65.6 | Low | 125 Ų | 125 | 148.9 Ų | 148.9 | 76% | 0.758 | 79% | 0.786 | S | S | * | * | | | trans | -80.1 | 110.6 | 169.8 | -178.4 | 0 | 0 | 0 | 0 | 108.3 | A45 V49 | A45-V47 PolarHBondContact O-N 3Å; V47-V49 HydrophobicContact CG1-CG2 4.38Å; V47-V49 PolarHBondContact O-N 3.05Å |
| 48 | R | 70.4 | Confident | 65.6 | Low | 224 Ų | 224 | 145.2 Ų | 145.2 | 85% | 0.845 | 76% | 0.761 | S | S | * | * | | | trans | -82.6 | 105.1 | 171.3 | -69.6 | -177.7 | -175.2 | 142.5 | 0.5 | 108.8 | M46 K50 | M46-R48 PolarHBondContact O-N 3.42Å; R48-K50 PolarHBondContact O-N 3.22Å |
| 49 | V | 73.6 | Confident | 66.1 | Low | 118 Ų | 118 | 141.3 Ų | 141.3 | 72% | 0.715 | 75% | 0.745 | S | S | * | * | | | trans | -79.5 | 113.2 | 168.6 | -175.3 | 0 | 0 | 0 | 0 | 108 | V47 R51 | V47-V49 HydrophobicContact CG1-CG2 4.38Å; V47-V49 PolarHBondContact O-N 3.05Å; V49-R51 PolarHBondContact O-N 2.93Å |
| 50 | K | 77.6 | Confident | 66.5 | Low | 173 Ų | 173 | 143.4 Ų | 143.4 | 75% | 0.752 | 75% | 0.746 | S | S | * | * | | | trans | -68.1 | 102.1 | 172.4 | -165.1 | 175.3 | -177.1 | -179.2 | 0 | 107.6 | R48 Y52 | R48-K50 PolarHBondContact O-N 3.22Å; K50-Y52 PolarHBondContact O-N 3.4Å |
| 51 | R | 74.1 | Confident | 66.4 | Low | 228 Ų | 228 | 143.9 Ų | 143.9 | 86% | 0.86 | 74% | 0.742 | S | S | * | * | | | trans | -76.9 | 120.8 | 171.8 | -62.4 | -171.5 | -147.5 | -141.2 | 4.9 | 108 | V49 Q53 | V49-R51 PolarHBondContact O-N 2.93Å; R51-Q53 PolarHBondContact O-N 3.28Å |
| 52 | Y | 68.3 | Low | 66.2 | Low | 200 Ų | 200 | 141.1 Ų | 141.1 | 78% | 0.784 | 72% | 0.724 | S | S | * | * | | | trans | -69.8 | 111.7 | 166.3 | -65.6 | -86.2 | 0 | 0 | 0 | 108 | K50 M54 | K50-Y52 PolarHBondContact O-N 3.4Å; Y52-M54 PolarHBondContact O-N 2.87Å |
| 53 | Q | 69.1 | Low | 66.2 | Low | 160 Ų | 160 | 139.8 Ų | 139.8 | 75% | 0.748 | 72% | 0.723 | S | S | * | * | | | trans | -81.8 | 102.3 | 167 | -165.1 | 174.6 | 92.5 | 0 | 0 | 106.1 | R51 L55 | R51-Q53 PolarHBondContact O-N 3.28Å; Q53-L55 VanDerWaalsContact C-N 3.34Å; Q53-L55 PolarHBondContact O-N 3.35Å |
| 54 | M | 67.5 | Low | 66.2 | Low | 173 Ų | 173 | 135.5 Ų | 135.5 | 85% | 0.852 | 69% | 0.694 | S | S | * | * | | | trans | -67.6 | 98.3 | 169.7 | -72.7 | -160.9 | -74.9 | 0 | 0 | 107.7 | Y52 F56 | Y52-M54 PolarHBondContact O-N 2.87Å; M54-F56 PolarHBondContact O-N 2.98Å; M54-F56 VanDerWaalsContact O-N 3.11Å |
| 55 | L | 66.7 | Low | 66.4 | Low | 145 Ų | 145 | 132.8 Ų | 132.8 | 76% | 0.759 | 68% | 0.679 | S | S | * | * | | | trans | -74.2 | 95.5 | 167.6 | -73.8 | 159 | 0 | 0 | 0 | 106.7 | Q53 S57 | Q53-L55 VanDerWaalsContact C-N 3.34Å; Q53-L55 PolarHBondContact O-N 3.35Å; L55-S57 PolarHBondContact O-N 3.22Å; L55-S57 VanDerWaalsContact O-N 3.09Å |
| 56 | F | 60.4 | Low | 66.7 | Low | 179 Ų | 179 | 133.6 Ų | 133.6 | 79% | 0.785 | 68% | 0.676 | S | S | * | * | | | trans | -68.8 | 105 | 169.7 | -140.1 | -95.2 | 0 | 0 | 0 | 107.2 | M54 S58 | M54-F56 PolarHBondContact O-N 2.98Å; M54-F56 VanDerWaalsContact O-N 3.11Å; F56-S58 PolarHBondContact O-N 3.1Å |
| 57 | S | 57.9 | Low | 67.1 | Low | 113 Ų | 113 | 129.9 Ų | 129.9 | 79% | 0.79 | 67% | 0.665 | S | S | * | * | | | trans | -73.4 | 87.3 | 165.9 | 53.9 | 0 | 0 | 0 | 0 | 107 | L55 | L55-S57 PolarHBondContact O-N 3.22Å; L55-S57 VanDerWaalsContact O-N 3.09Å |
| 58 | S | 53.1 | Low | 67.5 | Low | 25 Ų | 25 | 125 Ų | 125 | 18% | 0.175 | 64% | 0.635 | C | S | . | * | | | trans | -64.7 | 141.1 | 170.4 | 70.7 | 0 | 0 | 0 | 0 | 108.7 | F56 S60 I63 | F56-S58 PolarHBondContact O-N 3.1Å; S58-S60 PolarHBondContact O-N 3.37Å; S58-I63 VanDerWaalsContact OG-CG1 3.24Å; S58-I63 WeakPolarHBondContact OG-CG1 3.24Å |
| 59 | P | 58.8 | Low | 68.1 | Low | 87 Ų | 87 | 120.8 Ų | 120.8 | 57% | 0.565 | 62% | 0.62 | S | S | * | * | | | trans | -52.3 | 138.5 | 165.6 | 24.4 | -31.4 | 0 | 0 | 0 | 107.5 | D61 E62 | P59-D61 PolarHBondContact O-N 3.18Å; P59-E62 PolarHBondContact O-N 2.99Å |
| 60 | S | 59.1 | Low | 68.7 | Low | 123 Ų | 123 | 118.3 Ų | 118.3 | 86% | 0.86 | 61% | 0.605 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -55.1 | 0.1 | -160.6 | -33 | 0 | 0 | 0 | 0 | 117.4 | S58 | S58-S60 PolarHBondContact O-N 3.37Š|
| 61 | D | 55.8 | Low | 69.2 | Low | 98 Ų | 98 | 113.2 Ų | 113.2 | 52% | 0.524 | 59% | 0.585 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -105.2 | -6.9 | 176.1 | -80.4 | -34.5 | 0 | 0 | 0 | 114.5 | P59 M64 R72 | P59-D61 PolarHBondContact O-N 3.18Å; D61-M64 WeakPolarHBondContact O-CB 3.44Å; D61-R72 IonicContact OD1-NH1 3.53Å |
| 62 | E | 56.8 | Low | 69.7 | Low | 119 Ų | 119 | 107.6 Ų | 107.6 | 56% | 0.556 | 56% | 0.564 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -86 | -17.3 | -171.4 | -111.3 | 177 | -163.1 | 0 | 0 | 115.5 | P59 M64 | P59-E62 PolarHBondContact O-N 2.99Å; E62-M64 VanDerWaalsContact C-N 3.26Å |
| 63 | I | 64.1 | Low | 70.6 | Confident | 144 Ų | 144 | 104.1 Ų | 104.1 | 74% | 0.738 | 56% | 0.555 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -94.9 | 17.8 | 172.8 | -33.2 | -179.1 | 0 | 0 | 0 | 111.3 | S58 | S58-I63 VanDerWaalsContact OG-CG1 3.24Å; S58-I63 WeakPolarHBondContact OG-CG1 3.24Å |
| 64 | M | 66.7 | Low | 71.6 | Confident | 39 Ų | 39 | 103 Ų | 103 | 19% | 0.192 | 55% | 0.549 | C | S | . | . | S | Bend | trans | -82.6 | 135.9 | 171.5 | -70.3 | -167.7 | 62.2 | 0 | 0 | 109 | D61 E62 T68 R72 V78 | D61-M64 WeakPolarHBondContact O-CB 3.44Å; E62-M64 VanDerWaalsContact C-N 3.26Å; M64-T68 WeakPolarHBondContact CB-OG1 3.37Å; M64-T68 VanDerWaalsContact CE-CB 3.41Å; M64-T68 WeakPolarHBondContact CE-O 3.47Å; M64-T68 WeakPolarHBondContact CE-OG1 3.36Å; M64-R72 HydrophobicContact CE-CG 4.06Å; M64-V78 HydrophobicContact CE-CG1 4.4Å |
| 65 | S | 75.4 | Confident | 72.6 | Confident | 59 Ų | 59 | 98.1 Ų | 98.1 | 41% | 0.413 | 54% | 0.544 | S | S | . | . | | | trans | -58 | 151.3 | 171.9 | 73.1 | 0 | 0 | 0 | 0 | 109.5 | C67 T68 R69 | S65-C67 PolarHBondContact O-N 3.09Å; S65-T68 PolarHBondContact N-OG1 3.11Å; S65-T68 PolarHBondContact O-N 2.95Å; S65-T68 PolarHBondContact O-OG1 3.06Å; S65-T68 PolarHBondContact OG-N 3.37Å; S65-T68 PolarHBondContact OG-OG1 3.25Å; S65-R69 PolarHBondContact O-N 2.98Å |
| 66 | P | 79.3 | Confident | 73.7 | Confident | 110 Ų | 110 | 96.3 Ų | 96.3 | 71% | 0.714 | 53% | 0.531 | S | S | * | . | H | α-helix | trans | -50.7 | -36.7 | 178.9 | -28.8 | 35 | 0 | 0 | 0 | 112.7 | T70 | P66-T70 PolarHBondContact O-N 2.66Å; P66-T70 PolarHBondContact O-OG1 3Å |
| 67 | C | 82.2 | Confident | 75 | Confident | 85 Ų | 85 | 96.3 Ų | 96.3 | 57% | 0.574 | 53% | 0.531 | S | S | * | . | H | α-helix | trans | -63.9 | -47.8 | 176.2 | -176.3 | 0 | 0 | 0 | 0 | 112.9 | S65 R69 T70 L71 | S65-C67 PolarHBondContact O-N 3.09Å; C67-R69 VanDerWaalsContact C-N 3.31Å; C67-R69 PolarHBondContact O-N 3.1Å; C67-T70 PolarHBondContact O-N 2.97Å; C67-L71 WeakPolarHBondContact O-CD1 3.41Å; C67-L71 PolarHBondContact O-N 3.45Å |
| 68 | T | 81.6 | Confident | 76 | Confident | 22 Ų | 22 | 91.7 Ų | 91.7 | 14% | 0.135 | 50% | 0.498 | C | S | . | . | H | α-helix | trans | -69.5 | -32.3 | -179 | 55.6 | 0 | 0 | 0 | 0 | 112 | M64 S65 R72 V78 | M64-T68 WeakPolarHBondContact CB-OG1 3.37Å; M64-T68 VanDerWaalsContact CE-CB 3.41Å; M64-T68 WeakPolarHBondContact CE-O 3.47Å; M64-T68 WeakPolarHBondContact CE-OG1 3.36Å; S65-T68 PolarHBondContact N-OG1 3.11Å; S65-T68 PolarHBondContact O-N 2.95Å; S65-T68 PolarHBondContact O-OG1 3.06Å; S65-T68 PolarHBondContact OG-N 3.37Å; S65-T68 PolarHBondContact OG-OG1 3.25Å; T68-R72 PolarHBondContact O-N 2.98Å; T68-V78 HydrophobicContact CG2-CG1 3.82Å |
| 69 | R | 82.6 | Confident | 77.4 | Confident | 137 Ų | 137 | 94.4 Ų | 94.4 | 52% | 0.517 | 52% | 0.515 | S | S | . | . | H | α-helix | trans | -62.2 | -51.2 | 171.6 | -178.1 | 178 | 177.2 | 166.2 | 2.7 | 111.3 | S65 C67 L71 R72 Q73 | S65-R69 PolarHBondContact O-N 2.98Å; C67-R69 VanDerWaalsContact C-N 3.31Å; C67-R69 PolarHBondContact O-N 3.1Å; R69-L71 VanDerWaalsContact C-N 3.35Å; R69-L71 PolarHBondContact O-N 3.33Å; R69-R72 PolarHBondContact O-N 2.92Å; R69-Q73 HydrophobicContact CG-CG 4.49Å; R69-Q73 WeakPolarHBondContact O-CG 3.25Å; R69-Q73 PolarHBondContact O-N 2.96Å |
| 70 | T | 84.9 | Confident | 78.3 | Confident | 66 Ų | 66 | 94.4 Ų | 94.4 | 41% | 0.405 | 52% | 0.515 | S | S | . | . | H | α-helix | trans | -59.6 | -44.7 | 179.1 | -58.7 | 0 | 0 | 0 | 0 | 111.6 | P66 C67 R72 Q73 H74 | P66-T70 PolarHBondContact O-N 2.66Å; P66-T70 PolarHBondContact O-OG1 3Å; C67-T70 PolarHBondContact O-N 2.97Å; T70-R72 PolarHBondContact O-N 3.35Å; T70-Q73 PolarHBondContact O-N 3.4Å; T70-H74 PolarHBondContact O-CD2 3.04Å; T70-H74 PolarHBondContact O-N 3.49Å; T70-H74 VanDerWaalsContact O-N 3.11Å |
| 71 | L | 87.8 | Confident | 78.9 | Confident | 66 Ų | 66 | 96.9 Ų | 96.9 | 35% | 0.346 | 51% | 0.513 | S | S | . | . | H | α-helix | trans | -55.4 | -49.1 | 176.1 | -83.2 | 155.3 | 0 | 0 | 0 | 112 | C67 R69 H74 G75 H76 V78 | C67-L71 WeakPolarHBondContact O-CD1 3.41Å; C67-L71 PolarHBondContact O-N 3.45Å; R69-L71 VanDerWaalsContact C-N 3.35Å; R69-L71 PolarHBondContact O-N 3.33Å; L71-H74 PolarHBondContact O-N 3.11Å; L71-G75 PolarHBondContact O-N 2.97Å; L71-H76 HydrophobicContact CB-CB 4.19Å; L71-H76 HydrophobicContact CD2-CB 3.85Å; L71-H76 WeakPolarHBondContact O-CA 3.4Å; L71-H76 VanDerWaalsContact O-CB 3.25Å; L71-H76 WeakPolarHBondContact O-CB 3.49Å; L71-H76 PolarHBondContact O-CD2 3.31Å; L71-H76 PolarHBondContact O-N 3.04Å; L71-V78 HydrophobicContact CB-CG2 3.56Å; L71-V78 HydrophobicContact CD1-CG2 4.39Å |
| 72 | R | 84.6 | Confident | 79.7 | Confident | 110 Ų | 110 | 100.1 Ų | 100.1 | 42% | 0.415 | 53% | 0.525 | S | S | . | . | H | α-helix | trans | -64.6 | -40.5 | 177.7 | -77.2 | -165.7 | 178.3 | -170.5 | -4.3 | 113.1 | D61 M64 T68 R69 T70 H74 G75 V78 | D61-R72 IonicContact OD1-NH1 3.53Å; M64-R72 HydrophobicContact CE-CG 4.06Å; T68-R72 PolarHBondContact O-N 2.98Å; R69-R72 PolarHBondContact O-N 2.92Å; T70-R72 PolarHBondContact O-N 3.35Å; R72-H74 PolarHBondContact O-N 3.28Å; R72-G75 PolarHBondContact O-N 3Å; R72-V78 HydrophobicContact CG-CB 3.99Å; R72-V78 HydrophobicContact CG-CG2 3.76Å; R72-V78 PolarHBondContact NH2-O 2.99Å; R72-V78 VanDerWaalsContact NH2-O 3.1Å |
| 73 | Q | 87.4 | Confident | 80.1 | Confident | 127 Ų | 127 | 103.6 Ų | 103.6 | 59% | 0.593 | 54% | 0.538 | S | S | * | . | H | α-helix | trans | -60.4 | -31.3 | 178 | -75.3 | 179.1 | -30.4 | 0 | 0 | 112.5 | R69 T70 G75 | R69-Q73 HydrophobicContact CG-CG 4.49Å; R69-Q73 WeakPolarHBondContact O-CG 3.25Å; R69-Q73 PolarHBondContact O-N 2.96Å; T70-Q73 PolarHBondContact O-N 3.4Å; Q73-G75 VanDerWaalsContact C-N 3.29Å |
| 74 | H | 91.9 | Very high | 80.2 | Confident | 135 Ų | 135 | 107.7 Ų | 107.7 | 63% | 0.625 | 54% | 0.544 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -89.1 | 12.9 | 174.4 | -66.5 | -65.6 | 0 | 0 | 0 | 113.8 | T70 L71 R72 H76 | T70-H74 PolarHBondContact O-CD2 3.04Å; T70-H74 PolarHBondContact O-N 3.49Å; T70-H74 VanDerWaalsContact O-N 3.11Å; L71-H74 PolarHBondContact O-N 3.11Å; R72-H74 PolarHBondContact O-N 3.28Å; H74-H76 VanDerWaalsContact C-N 3.35Å |
| 75 | G | 88.1 | Confident | 79.8 | Confident | 71 Ų | 71 | 111.3 Ų | 111.3 | 73% | 0.732 | 57% | 0.571 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 80.6 | 9.7 | 176 | 0 | 0 | 0 | 0 | 0 | 114.8 | L71 R72 Q73 | L71-G75 PolarHBondContact O-N 2.97Å; R72-G75 PolarHBondContact O-N 3Å; Q73-G75 VanDerWaalsContact C-N 3.29Å |
| 76 | H | 89.5 | Confident | 79.1 | Confident | 108 Ų | 108 | 117.5 Ų | 117.5 | 50% | 0.5 | 59% | 0.593 | S | S | . | * | | | trans | -78.6 | 133.9 | 174.1 | -58.1 | -76.2 | 0 | 0 | 0 | 110.8 | L71 H74 V78 | L71-H76 HydrophobicContact CB-CB 4.19Å; L71-H76 HydrophobicContact CD2-CB 3.85Å; L71-H76 WeakPolarHBondContact O-CA 3.4Å; L71-H76 VanDerWaalsContact O-CB 3.25Å; L71-H76 WeakPolarHBondContact O-CB 3.49Å; L71-H76 PolarHBondContact O-CD2 3.31Å; L71-H76 PolarHBondContact O-N 3.04Å; H74-H76 VanDerWaalsContact C-N 3.35Å; H76-V78 PolarHBondContact O-N 3.24Å |
| 77 | F | 86.3 | Confident | 78.5 | Confident | 178 Ų | 178 | 116.1 Ų | 116.1 | 78% | 0.781 | 59% | 0.591 | S | S | * | * | | | trans | -68.6 | 120.5 | 172.6 | -179.5 | -104.5 | 0 | 0 | 0 | 110.3 | P79 | F77-P79 HydrophobicContact CD1-CG 4.21Å; F77-P79 HydrophobicContact CE1-CB 4.32Å; F77-P79 HydrophobicContact CE1-CG 3.88Å |
| 78 | V | 79.9 | Confident | 77.7 | Confident | 17 Ų | 17 | 117.7 Ų | 117.7 | 10% | 0.103 | 60% | 0.6 | C | S | . | * | | | trans | -111.7 | 112.1 | 173.6 | -177.6 | 0 | 0 | 0 | 0 | 109.2 | M64 T68 L71 R72 H76 | M64-V78 HydrophobicContact CE-CG1 4.4Å; T68-V78 HydrophobicContact CG2-CG1 3.82Å; L71-V78 HydrophobicContact CB-CG2 3.56Å; L71-V78 HydrophobicContact CD1-CG2 4.39Å; R72-V78 HydrophobicContact CG-CB 3.99Å; R72-V78 HydrophobicContact CG-CG2 3.76Å; R72-V78 PolarHBondContact NH2-O 2.99Å; R72-V78 VanDerWaalsContact NH2-O 3.1Å; H76-V78 PolarHBondContact O-N 3.24Å |
| 79 | P | 82.1 | Confident | 76.7 | Confident | 81 Ų | 81 | 121.3 Ų | 121.3 | 53% | 0.526 | 63% | 0.632 | S | S | . | * | | | trans | -60.2 | 147.6 | 178.9 | -22 | 31.2 | 0 | 0 | 0 | 112.4 | F77 Q81 | F77-P79 HydrophobicContact CD1-CG 4.21Å; F77-P79 HydrophobicContact CE1-CB 4.32Å; F77-P79 HydrophobicContact CE1-CG 3.88Å; P79-Q81 PolarHBondContact O-N 2.97Å |
| 80 | P | 77.8 | Confident | 76 | Confident | 88 Ų | 88 | 123.6 Ų | 123.6 | 57% | 0.571 | 65% | 0.646 | S | S | * | * | | | trans | -59.4 | 124.3 | 173.5 | -18.8 | 30 | 0 | 0 | 0 | 110.4 | H82 | P80-H82 PolarHBondContact O-N 3.26Å; P80-H82 PolarHBondContact O-ND1 3.1Å |
| 81 | Q | 72.9 | Confident | 75 | Confident | 175 Ų | 175 | 125.5 Ų | 125.5 | 82% | 0.818 | 66% | 0.659 | S | S | * | * | | | trans | -68.2 | 101.6 | 168.5 | -68.4 | -156.7 | -30.7 | 0 | 0 | 108.1 | P79 K83 | P79-Q81 PolarHBondContact O-N 2.97Å; Q81-K83 PolarHBondContact O-N 3.41Å |
| 82 | H | 71.2 | Confident | 73.5 | Confident | 165 Ų | 165 | 130.1 Ų | 130.1 | 76% | 0.764 | 68% | 0.684 | S | S | * | * | | | trans | -66.1 | 105.8 | 170.6 | -70.8 | 48.9 | 0 | 0 | 0 | 106.1 | P80 R84 | P80-H82 PolarHBondContact O-N 3.26Å; P80-H82 PolarHBondContact O-ND1 3.1Å; H82-R84 PolarHBondContact O-N 3.43Å |
| 83 | K | 66.7 | Low | 72.3 | Confident | 192 Ų | 192 | 134 Ų | 134 | 84% | 0.835 | 70% | 0.704 | S | S | * | * | | | trans | -57.1 | 112.7 | 167.9 | -70.3 | -170.9 | 179.9 | -175.4 | 0 | 105.8 | Q81 | Q81-K83 PolarHBondContact O-N 3.41Š|
| 84 | R | 64.4 | Low | 70.5 | Confident | 231 Ų | 231 | 136.7 Ų | 136.7 | 87% | 0.872 | 72% | 0.717 | S | S | * | * | P | Polyproline II helix | trans | -50.7 | 126.3 | 170.8 | -172 | 179.2 | -167.2 | 168.5 | 3.9 | 106.1 | H82 E86 | H82-R84 PolarHBondContact O-N 3.43Å; R84-E86 PolarHBondContact O-N 3.39Å |
| 85 | P | 60.2 | Low | 68.4 | Low | 115 Ų | 115 | 135.6 Ų | 135.6 | 75% | 0.747 | 73% | 0.731 | S | S | * | * | P | Polyproline II helix | trans | -55.7 | 119 | 172 | 21.4 | -29.5 | 0 | 0 | 0 | 106.5 | A87 | P85-A87 PolarHBondContact O-N 3.1Å; P85-A87 VanDerWaalsContact O-N 3.1Å |
| 86 | E | 60.1 | Low | 66.6 | Low | 189 Ų | 189 | 135.6 Ų | 135.6 | 88% | 0.883 | 73% | 0.731 | S | S | * | * | P | Polyproline II helix | trans | -57 | 119.2 | 173.5 | -158.6 | 174.7 | -166.9 | 0 | 0 | 105.7 | R84 | R84-E86 PolarHBondContact O-N 3.39Š|
| 87 | A | 65.8 | Low | 65.2 | Low | 80 Ų | 80 | 140.4 Ų | 140.4 | 66% | 0.661 | 75% | 0.75 | S | S | * | * | P | Polyproline II helix | trans | -56.2 | 139.4 | 179.4 | 0 | 0 | 0 | 0 | 0 | 107.8 | P85 A89 | P85-A87 PolarHBondContact O-N 3.1Å; P85-A87 VanDerWaalsContact O-N 3.1Å; A87-A89 PolarHBondContact O-N 2.92Å; A87-A89 VanDerWaalsContact O-N 3.1Å |
| 88 | P | 65.3 | Low | 63.6 | Low | 119 Ų | 119 | 141.8 Ų | 141.8 | 77% | 0.773 | 76% | 0.756 | S | S | * | * | P | Polyproline II helix | trans | -55.7 | 125.9 | 177.7 | 23.5 | -32.3 | 0 | 0 | 0 | 108.1 | K90 | P88-K90 PolarHBondContact O-N 3.46Š|
| 89 | A | 62.3 | Low | 62.4 | Low | 97 Ų | 97 | 145.7 Ų | 145.7 | 80% | 0.802 | 79% | 0.79 | S | S | * | * | | | trans | -51 | 115 | 173 | 0 | 0 | 0 | 0 | 0 | 107.7 | A87 | A87-A89 PolarHBondContact O-N 2.92Å; A87-A89 VanDerWaalsContact O-N 3.1Å |
| 90 | K | 67.8 | Low | 60.6 | Low | 186 Ų | 186 | 150.4 Ų | 150.4 | 81% | 0.809 | 81% | 0.805 | S | S | * | * | | | trans | -59.7 | 132.2 | 174.4 | -70.6 | -179.6 | 179.4 | 177.5 | 0 | 107 | P88 D92 | P88-K90 PolarHBondContact O-N 3.46Å; K90-D92 PolarHBondContact O-N 3.17Å |
| 91 | P | 62.8 | Low | 59 | Low | 106 Ų | 106 | 153.5 Ų | 153.5 | 69% | 0.688 | 82% | 0.817 | S | S | * | * | | | trans | -66.1 | 121.8 | 167.9 | 27.3 | -30.3 | 0 | 0 | 0 | 107.3 | K93 | P91-K93 PolarHBondContact O-N 2.95Š|
| 92 | D | 56.9 | Low | 57.8 | Low | 163 Ų | 163 | 156.9 Ų | 156.9 | 87% | 0.872 | 84% | 0.838 | S | S | * | * | | | trans | -57.6 | 103.9 | 168.1 | -84 | -33.2 | 0 | 0 | 0 | 108.3 | K90 E94 | K90-D92 PolarHBondContact O-N 3.17Å; D92-E94 VanDerWaalsContact C-N 3.3Å; D92-E94 PolarHBondContact O-N 3.24Å |
| 93 | K | 58.1 | Low | 57.1 | Low | 191 Ų | 191 | 156.5 Ų | 156.5 | 83% | 0.83 | 84% | 0.842 | S | S | * | * | | | trans | -92.2 | 63.3 | 167.9 | -74.2 | -171.5 | 178.1 | -179.9 | 0 | 108.9 | P91 | P91-K93 PolarHBondContact O-N 2.95Š|
| 94 | E | 49.7 | Very low | 56.6 | Low | 184 Ų | 184 | 154.6 Ų | 154.6 | 86% | 0.86 | 84% | 0.842 | S | S | * | * | | | trans | -143.7 | 96.4 | 167 | -78.5 | -158 | 159.6 | 0 | 0 | 110.8 | D92 | D92-E94 VanDerWaalsContact C-N 3.3Å; D92-E94 PolarHBondContact O-N 3.24Å |
| 95 | A | 48.6 | Very low | 56.2 | Low | 112 Ų | 112 | 150.4 Ų | 150.4 | 93% | 0.926 | 84% | 0.841 | S | S | * | * | | | trans | 172.8 | 89.1 | 143.3 | 0 | 0 | 0 | 0 | 0 | 108.9 | | |
| 96 | G | 49.6 | Very low | 56 | Low | 71 Ų | 71 | 152.5 Ų | 152.5 | 73% | 0.732 | 85% | 0.846 | S | S | * | * | | | trans | -155.3 | 45.9 | 174.3 | 0 | 0 | 0 | 0 | 0 | 111.3 | K98 | G96-K98 PolarHBondContact O-N 2.97Å; G96-K98 VanDerWaalsContact O-N 3.1Å |
| 97 | K | 59.9 | Low | 55.7 | Low | 209 Ų | 209 | 150.2 Ų | 150.2 | 91% | 0.909 | 84% | 0.844 | S | S | * | * | | | trans | -59.2 | 113.1 | 164.7 | -76.2 | -174.2 | 175.8 | 179.7 | 0 | 107.1 | A99 | K97-A99 PolarHBondContact O-N 2.94Å; K97-A99 VanDerWaalsContact O-N 3.17Å |
| 98 | K | 53 | Low | 55 | Low | 206 Ų | 206 | 154.9 Ų | 154.9 | 90% | 0.896 | 86% | 0.856 | S | S | * | * | P | Polyproline II helix | trans | -57.9 | 116.6 | 169.5 | -73.4 | -170.3 | 174.9 | -174.2 | 0 | 108 | G96 E100 | G96-K98 PolarHBondContact O-N 2.97Å; G96-K98 VanDerWaalsContact O-N 3.1Å; K98-E100 PolarHBondContact O-N 3.31Å |
| 99 | A | 56 | Low | 54.3 | Low | 100 Ų | 100 | 157.4 Ų | 157.4 | 83% | 0.826 | 86% | 0.862 | S | S | * | * | P | Polyproline II helix | trans | -72.4 | 120.6 | 160.3 | 0 | 0 | 0 | 0 | 0 | 107.9 | K97 | K97-A99 PolarHBondContact O-N 2.94Å; K97-A99 VanDerWaalsContact O-N 3.17Å |
| 100 | E | 44.4 | Very low | 53.7 | Low | 180 Ų | 180 | 162.1 Ų | 162.1 | 84% | 0.841 | 87% | 0.867 | S | S | * | * | P | Polyproline II helix | trans | -58 | 129.2 | 163.5 | -179.2 | 177.1 | -171.6 | 0 | 0 | 110.8 | K98 | K98-E100 PolarHBondContact O-N 3.31Š|
| 101 | N | 43.1 | Very low | 52.5 | Low | 153 Ų | 153 | 160.1 Ų | 160.1 | 82% | 0.818 | 87% | 0.872 | S | S | * | * | | | trans | 171.4 | 108 | 145.9 | -97.6 | -27.9 | 0 | 0 | 0 | 110.3 | | |
| 102 | I | 47.9 | Very low | 51.6 | Low | 246 Ų | 246 | 165 Ų | 165 | 100% | 1.262 | 89% | 0.888 | S | S | * | * | | | | -172.1 | 0 | 129.5 | -83.2 | 152.3 | 0 | 0 | 0 | 106 | | |