| 1 | M | 43.4 | Very low | 47.6 | Very low | 242 Ų | 242 | 160 Ų | 160 | 100% | 1.192 | 83% | 0.827 | S | S | * | * | | | | 0 | 127.2 | 0 | -67.6 | -68.3 | -89 | 0 | 0 | 107.2 | | |
| 2 | R | 51.5 | Low | 47.6 | Very low | 246 Ų | 246 | 156.9 Ų | 156.9 | 93% | 0.928 | 82% | 0.824 | S | S | * | * | | | trans | -73.4 | 156.1 | -161.6 | -50.5 | -161.1 | -162.2 | -158.4 | 6.7 | 113.4 | | |
| 3 | P | 51.5 | Low | 46.7 | Very low | 124 Ų | 124 | 151.4 Ų | 151.4 | 81% | 0.805 | 83% | 0.828 | S | S | * | * | | | trans | -89.1 | 156.6 | 178.4 | 23.5 | -6.9 | 0 | 0 | 0 | 111.7 | | |
| 4 | L | 48.9 | Very low | 46.4 | Very low | 167 Ų | 167 | 145.8 Ų | 145.8 | 87% | 0.874 | 82% | 0.823 | S | S | * | * | | | trans | -128.1 | 95.3 | 168.7 | -157.2 | 85.5 | 0 | 0 | 0 | 109.5 | | |
| 5 | E | 42.6 | Very low | 46.6 | Very low | 162 Ų | 162 | 153.1 Ų | 153.1 | 76% | 0.757 | 83% | 0.832 | S | S | * | * | | | | 177.7 | 121.5 | 121 | -104 | -73.6 | 100.5 | 0 | 0 | 110 | | |
| 6 | Q | 46.3 | Very low | 46.4 | Very low | 127 Ų | 127 | 149.8 Ų | 149.8 | 59% | 0.593 | 83% | 0.832 | S | S | * | * | | | trans | -125.6 | 146.1 | 160.1 | -140.5 | -156.8 | -69.9 | 0 | 0 | 103.4 | Q8 | Q6-Q8 HydrophobicContact CG-CG 4.05Š|
| 7 | P | 50 | Low | 46.6 | Very low | 113 Ų | 113 | 155.5 Ų | 155.5 | 73% | 0.734 | 84% | 0.838 | S | S | * | * | | | | -136.2 | 134.8 | 67.6 | 15.2 | 8.4 | 0 | 0 | 0 | 115.9 | | |
| 8 | Q | 50.1 | Low | 46.1 | Very low | 154 Ų | 154 | 151.1 Ų | 151.1 | 72% | 0.72 | 84% | 0.835 | S | S | * | * | | | trans | -46.6 | 146.3 | 151.6 | -60.5 | 175.5 | -72 | 0 | 0 | 113 | Q6 | Q6-Q8 HydrophobicContact CG-CG 4.05Š|
| 9 | A | 40.3 | Very low | 46.3 | Very low | 87 Ų | 87 | 148.3 Ų | 148.3 | 72% | 0.719 | 83% | 0.833 | S | S | * | * | | | | -169.9 | 82.9 | 119.6 | 0 | 0 | 0 | 0 | 0 | 110.4 | L11 | A9-L11 PolarHBondContact O-N 2.91Š|
| 10 | L | 48.8 | Very low | 46.4 | Very low | 175 Ų | 175 | 146.9 Ų | 146.9 | 92% | 0.916 | 83% | 0.834 | S | S | * | * | P | Polyproline II helix | trans | -71.3 | 116.6 | 150.6 | -108.2 | 88.9 | 0 | 0 | 0 | 106.8 | | |
| 11 | L | 49.7 | Very low | 46.1 | Very low | 163 Ų | 163 | 143.4 Ų | 143.4 | 85% | 0.853 | 83% | 0.83 | S | S | * | * | P | Polyproline II helix | trans | -103.1 | 118.7 | 165.2 | -68.5 | 178.3 | 0 | 0 | 0 | 109.2 | A9 | A9-L11 PolarHBondContact O-N 2.91Š|
| 12 | P | 47.6 | Very low | 46.3 | Very low | 123 Ų | 123 | 137.7 Ų | 137.7 | 80% | 0.799 | 81% | 0.814 | S | S | * | * | P | Polyproline II helix | trans | -97 | 151.8 | 164.6 | 35 | -27.2 | 0 | 0 | 0 | 111.5 | | |
| 13 | G | 36.4 | Very low | 46 | Very low | 85 Ų | 85 | 130 Ų | 130 | 88% | 0.876 | 80% | 0.803 | S | S | * | * | | | trans | 92.2 | 138.9 | 162.9 | 0 | 0 | 0 | 0 | 0 | 113.9 | | |
| 14 | G | 42.9 | Very low | 45.4 | Very low | 73 Ų | 73 | 127 Ų | 127 | 75% | 0.753 | 80% | 0.795 | S | S | * | * | | | cis | 177.2 | 146.7 | 4.3 | 0 | 0 | 0 | 0 | 0 | 105.9 | A16 | G14-A16 PolarHBondContact O-N 3.04Š|
| 15 | R | 48.8 | Very low | 44.9 | Very low | 256 Ų | 256 | 130.2 Ų | 130.2 | 97% | 0.966 | 80% | 0.795 | S | S | * | * | | | trans | -61.5 | 127.5 | 173.4 | -79.6 | 176.2 | 173.1 | 176.5 | -1.2 | 109.7 | | |
| 16 | A | 43.7 | Very low | 45 | Very low | 99 Ų | 99 | 130.9 Ų | 130.9 | 82% | 0.818 | 80% | 0.798 | S | S | * | * | | | trans | -133.7 | 105.8 | 154.1 | 0 | 0 | 0 | 0 | 0 | 108.9 | G14 G18 | G14-A16 PolarHBondContact O-N 3.04Å; A16-G18 PolarHBondContact O-N 3.5Å |
| 17 | R | 49.3 | Very low | 45 | Very low | 248 Ų | 248 | 130.4 Ų | 130.4 | 94% | 0.936 | 81% | 0.809 | S | S | * | * | | | trans | -75 | 113.3 | 164.9 | -174 | -171.3 | -58.9 | -109.8 | 1.3 | 106.2 | | |
| 18 | G | 37.9 | Very low | 44.9 | Very low | 76 Ų | 76 | 133.3 Ų | 133.3 | 78% | 0.784 | 81% | 0.812 | S | S | * | * | | | trans | -136.8 | 105 | 172.1 | 0 | 0 | 0 | 0 | 0 | 109 | A16 | A16-G18 PolarHBondContact O-N 3.5Š|
| 19 | A | 49.9 | Very low | 44.8 | Very low | 97 Ų | 97 | 132 Ų | 132 | 80% | 0.802 | 82% | 0.818 | S | S | * | * | | | trans | -93.4 | 130.7 | 168.3 | 0 | 0 | 0 | 0 | 0 | 108.4 | | |
| 20 | S | 47.4 | Very low | 45.2 | Very low | 121 Ų | 121 | 132.7 Ų | 132.7 | 85% | 0.846 | 82% | 0.823 | S | S | * | * | | | trans | 175 | 118 | 146.6 | 56.5 | 0 | 0 | 0 | 0 | 112.9 | | |
| 21 | G | 41.4 | Very low | 45.4 | Very low | 74 Ų | 74 | 135.4 Ų | 135.4 | 76% | 0.763 | 82% | 0.821 | S | S | * | * | | | trans | 73.7 | 147 | 147.1 | 0 | 0 | 0 | 0 | 0 | 118 | | |
| 22 | S | 46.7 | Very low | 45.2 | Very low | 121 Ų | 121 | 139.4 Ų | 139.4 | 85% | 0.846 | 83% | 0.825 | S | S | * | * | | | cis | -166.8 | 135.8 | -0.7 | -63.8 | 0 | 0 | 0 | 0 | 107.2 | | |
| 23 | A | 45.8 | Very low | 45.2 | Very low | 84 Ų | 84 | 143 Ų | 143 | 69% | 0.694 | 83% | 0.833 | S | S | * | * | | | trans | 37.8 | 84.4 | 148.3 | 0 | 0 | 0 | 0 | 0 | 120 | | |
| 24 | G | 39.3 | Very low | 45.9 | Very low | 62 Ų | 62 | 143.7 Ų | 143.7 | 64% | 0.639 | 83% | 0.831 | S | S | * | * | | | trans | -86.7 | 103.1 | 153.6 | 0 | 0 | 0 | 0 | 0 | 109.9 | H26 | G24-H26 PolarHBondContact O-CD2 3.16Å; G24-H26 PolarHBondContact O-N 3.16Å |
| 25 | W | 37.7 | Very low | 45.9 | Very low | 235 Ų | 235 | 143.3 Ų | 143.3 | 89% | 0.89 | 83% | 0.827 | S | S | * | * | | | trans | -67.9 | 101.9 | 175.6 | -69.3 | 85.5 | 0 | 0 | 0 | 109.6 | S27 | W25-S27 PolarHBondContact O-N 2.93Š|
| 26 | H | 44.6 | Very low | 45.7 | Very low | 175 Ų | 175 | 140.4 Ų | 140.4 | 81% | 0.81 | 82% | 0.821 | S | S | * | * | | | trans | -73.6 | 103.1 | 169.8 | -68.6 | -78.9 | 0 | 0 | 0 | 109.1 | G24 H28 | G24-H26 PolarHBondContact O-CD2 3.16Å; G24-H26 PolarHBondContact O-N 3.16Å; H26-H28 PolarHBondContact O-N 3.25Å |
| 27 | S | 46.1 | Very low | 46.2 | Very low | 118 Ų | 118 | 143.3 Ų | 143.3 | 83% | 0.825 | 82% | 0.823 | S | S | * | * | | | trans | -68.8 | 109.6 | 170.1 | -63.9 | 0 | 0 | 0 | 0 | 109.8 | W25 | W25-S27 PolarHBondContact O-N 2.93Š|
| 28 | H | 49 | Very low | 46.1 | Very low | 173 Ų | 173 | 136.9 Ų | 136.9 | 80% | 0.801 | 82% | 0.816 | S | S | * | * | | | trans | -65.2 | 137.2 | 169.7 | -70.1 | -83.3 | 0 | 0 | 0 | 110.7 | H26 A30 | H26-H28 PolarHBondContact O-N 3.25Å; H28-A30 PolarHBondContact O-N 2.94Å |
| 29 | P | 48.5 | Very low | 46.3 | Very low | 128 Ų | 128 | 138.9 Ų | 138.9 | 83% | 0.831 | 81% | 0.813 | S | S | * | * | | | trans | -73.5 | 99.5 | 170.8 | 28.8 | -30.2 | 0 | 0 | 0 | 108.9 | R31 | P29-R31 PolarHBondContact O-N 3.03Š|
| 30 | A | 48.6 | Very low | 46 | Very low | 101 Ų | 101 | 143.8 Ų | 143.8 | 84% | 0.835 | 82% | 0.817 | S | S | * | * | | | trans | -66.2 | 116.3 | 175.3 | 0 | 0 | 0 | 0 | 0 | 110.3 | H28 | H28-A30 PolarHBondContact O-N 2.94Š|
| 31 | R | 51.4 | Low | 46.1 | Very low | 231 Ų | 231 | 144.7 Ų | 144.7 | 87% | 0.872 | 81% | 0.808 | S | S | * | * | | | trans | -11.6 | 129 | 165.7 | -64.7 | -159.5 | -74.8 | -125.9 | 2.4 | 117.5 | P29 M33 | P29-R31 PolarHBondContact O-N 3.03Å; R31-M33 PolarHBondContact O-N 2.99Å |
| 32 | R | 46.3 | Very low | 45.9 | Very low | 247 Ų | 247 | 146.1 Ų | 146.1 | 93% | 0.932 | 80% | 0.802 | S | S | * | * | | | trans | -21.8 | 116.6 | 156.5 | -63 | -177.7 | -174 | 176.8 | 2.9 | 112.8 | A34 | R32-A34 PolarHBondContact O-N 3.09Š|
| 33 | M | 48.3 | Very low | 45.7 | Very low | 198 Ų | 198 | 150.5 Ų | 150.5 | 98% | 0.975 | 80% | 0.801 | S | S | * | * | | | trans | -69.3 | 94.4 | 170.3 | -71.4 | -83.5 | -82.6 | 0 | 0 | 109.6 | R31 | R31-M33 PolarHBondContact O-N 2.99Š|
| 34 | A | 50.3 | Low | 45.6 | Very low | 100 Ų | 100 | 153.9 Ų | 153.9 | 83% | 0.826 | 80% | 0.8 | S | S | * | * | | | trans | -127 | 106.6 | 165.3 | 0 | 0 | 0 | 0 | 0 | 108.7 | R32 | R32-A34 PolarHBondContact O-N 3.09Š|
| 35 | G | 42.4 | Very low | 46.2 | Very low | 65 Ų | 65 | 159.6 Ų | 159.6 | 67% | 0.67 | 81% | 0.808 | S | S | * | * | | | trans | 160.4 | 70.4 | -180 | 0 | 0 | 0 | 0 | 0 | 109.1 | | |
| 36 | K | 46 | Very low | 46.6 | Very low | 195 Ų | 195 | 155.2 Ų | 155.2 | 85% | 0.848 | 80% | 0.797 | S | S | * | * | | | | 52.3 | 92 | 92.7 | -63.1 | 175.5 | 172.4 | -177.9 | 0 | 112 | | |
| 37 | N | 52.6 | Low | 46.6 | Very low | 160 Ų | 160 | 151.4 Ų | 151.4 | 86% | 0.856 | 79% | 0.786 | S | S | * | * | | | trans | 37.2 | 103.5 | 137.8 | -37.7 | 5.7 | 0 | 0 | 0 | 115.8 | | |
| 38 | S | 48.1 | Very low | 46.7 | Very low | 113 Ų | 113 | 149 Ų | 149 | 79% | 0.79 | 77% | 0.768 | S | S | * | * | | | trans | -138.5 | 103.7 | 154.5 | -168 | 0 | 0 | 0 | 0 | 110.5 | F40 | S38-F40 PolarHBondContact O-N 2.95Š|
| 39 | T | 41.8 | Very low | 46.7 | Very low | 118 Ų | 118 | 148 Ų | 148 | 72% | 0.724 | 77% | 0.768 | S | S | * | * | | | trans | -60.9 | 114.3 | 170.6 | -56.8 | 0 | 0 | 0 | 0 | 109.5 | Q41 | T39-Q41 PolarHBondContact O-N 2.93Š|
| 40 | F | 44.7 | Very low | 46.7 | Very low | 200 Ų | 200 | 147.6 Ų | 147.6 | 88% | 0.877 | 77% | 0.766 | S | S | * | * | S | Bend | trans | 30.5 | 67 | 151.8 | -68.4 | -89.9 | 0 | 0 | 0 | 117 | S38 | S38-F40 PolarHBondContact O-N 2.95Š|
| 41 | Q | 47.6 | Very low | 46.6 | Very low | 140 Ų | 140 | 153.6 Ų | 153.6 | 65% | 0.654 | 77% | 0.766 | S | S | * | * | | | trans | -145.7 | 88 | 165.4 | -75.6 | -72.1 | 21.9 | 0 | 0 | 109.7 | T39 | T39-Q41 PolarHBondContact O-N 2.93Š|
| 42 | T | 39.1 | Very low | 46.7 | Very low | 105 Ų | 105 | 151.3 Ų | 151.3 | 64% | 0.644 | 77% | 0.765 | S | S | * | * | | | trans | -160.6 | 70.8 | 145.8 | 36.9 | 0 | 0 | 0 | 0 | 108.9 | K44 | T42-K44 PolarHBondContact O-N 3.17Š|
| 43 | Y | 41.4 | Very low | 46.8 | Very low | 212 Ų | 212 | 142.9 Ų | 142.9 | 83% | 0.831 | 74% | 0.744 | S | S | * | * | | | trans | -72.8 | 19.6 | 150.5 | 80.6 | -83.4 | 0 | 0 | 0 | 110.6 | K45 | Y43-K45 PolarHBondContact O-N 2.97Å; Y43-K45 VanDerWaalsContact O-N 3.09Å |
| 44 | K | 42.9 | Very low | 46.8 | Very low | 155 Ų | 155 | 142.4 Ų | 142.4 | 67% | 0.674 | 74% | 0.742 | S | S | * | * | | | trans | -77 | 106.8 | 172.2 | -160 | 172.7 | -178.6 | -177.5 | 0 | 106.8 | T42 E46 | T42-K44 PolarHBondContact O-N 3.17Å; K44-E46 PolarHBondContact O-N 2.75Å |
| 45 | K | 52.3 | Low | 46.4 | Very low | 183 Ų | 183 | 144.4 Ų | 144.4 | 80% | 0.796 | 73% | 0.734 | S | S | * | * | | | trans | -57.7 | 83.6 | 174.2 | -173.5 | -169.8 | -178 | -171.4 | 0 | 109 | Y43 V47 | Y43-K45 PolarHBondContact O-N 2.97Å; Y43-K45 VanDerWaalsContact O-N 3.09Å; K45-V47 VanDerWaalsContact C-N 3.33Å; K45-V47 HydrophobicContact CD-CG2 3.98Å; K45-V47 HydrophobicContact CG-CG2 3.81Å; K45-V47 PolarHBondContact O-N 2.89Å |
| 46 | E | 46.1 | Very low | 46.5 | Very low | 142 Ų | 142 | 147.7 Ų | 147.7 | 66% | 0.664 | 74% | 0.743 | S | S | * | * | | | trans | -69 | 96.1 | 165.7 | -60.7 | -66.1 | 154.8 | 0 | 0 | 106.1 | K44 C48 | K44-E46 PolarHBondContact O-N 2.75Å; E46-C48 PolarHBondContact O-N 2.96Å |
| 47 | V | 45.9 | Very low | 46.7 | Very low | 95 Ų | 95 | 139.9 Ų | 139.9 | 58% | 0.576 | 72% | 0.718 | S | S | * | * | | | trans | -74.5 | 104 | 175.3 | 179.4 | 0 | 0 | 0 | 0 | 106.9 | K45 L49 | K45-V47 VanDerWaalsContact C-N 3.33Å; K45-V47 HydrophobicContact CD-CG2 3.98Å; K45-V47 HydrophobicContact CG-CG2 3.81Å; K45-V47 PolarHBondContact O-N 2.89Å; V47-L49 PolarHBondContact O-N 3.47Å; V47-L49 VanDerWaalsContact O-N 3.08Å |
| 48 | C | 48.2 | Very low | 46.4 | Very low | 67 Ų | 67 | 138.4 Ų | 138.4 | 45% | 0.453 | 72% | 0.717 | S | S | . | * | | | trans | -60 | 113.6 | 173.2 | -59.1 | 0 | 0 | 0 | 0 | 109 | E46 C62 | E46-C48 PolarHBondContact O-N 2.96Å; C48-C62 HydrophobicContact CB-CB 4.33Å |
| 49 | L | 48.8 | Very low | 46.4 | Very low | 152 Ų | 152 | 143.2 Ų | 143.2 | 80% | 0.796 | 72% | 0.718 | S | S | * | * | | | trans | -68.5 | 131.3 | 173.5 | -71.2 | 173.6 | 0 | 0 | 0 | 109.3 | V47 R51 | V47-L49 PolarHBondContact O-N 3.47Å; V47-L49 VanDerWaalsContact O-N 3.08Å; L49-R51 PolarHBondContact O-N 3.08Å |
| 50 | P | 48.4 | Very low | 46.8 | Very low | 121 Ų | 121 | 140.7 Ų | 140.7 | 79% | 0.786 | 71% | 0.709 | S | S | * | * | | | trans | -67.3 | 19 | -168.4 | -24.9 | 35.1 | 0 | 0 | 0 | 118.1 | H52 | P50-H52 VanDerWaalsContact C-N 3.26Å; P50-H52 PolarHBondContact O-N 3.17Å |
| 51 | R | 45.9 | Very low | 47.4 | Very low | 226 Ų | 226 | 136.4 Ų | 136.4 | 85% | 0.853 | 70% | 0.695 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -75.5 | 2 | -156.5 | -123.1 | -160.4 | 178.7 | 176.7 | 1.6 | 117.6 | L49 | L49-R51 PolarHBondContact O-N 3.08Š|
| 52 | H | 53.6 | Low | 47.8 | Very low | 183 Ų | 183 | 132 Ų | 132 | 85% | 0.847 | 68% | 0.679 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -142.4 | 21 | -176.4 | -68.2 | -94.3 | 0 | 0 | 0 | 116 | P50 | P50-H52 VanDerWaalsContact C-N 3.26Å; P50-H52 PolarHBondContact O-N 3.17Å |
| 53 | S | 48.6 | Very low | 48.8 | Very low | 70 Ų | 70 | 131.9 Ų | 131.9 | 49% | 0.49 | 68% | 0.681 | S | S | . | * | | | trans | -98.5 | 100.1 | 176.6 | -166 | 0 | 0 | 0 | 0 | 111.8 | H55 | S53-H55 PolarHBondContact O-N 3.18Å; S53-H55 VanDerWaalsContact O-N 3.1Å |
| 54 | M | 47.8 | Very low | 49.4 | Very low | 189 Ų | 189 | 128.3 Ų | 128.3 | 93% | 0.931 | 67% | 0.672 | S | S | * | * | | | trans | -79.7 | 52.9 | 166.3 | -77.4 | -72 | -65.8 | 0 | 0 | 110.7 | | |
| 55 | H | 42.4 | Very low | 50 | Low | 141 Ų | 141 | 123.4 Ų | 123.4 | 65% | 0.653 | 66% | 0.657 | S | S | * | * | | | trans | -149.5 | 116.2 | 168.8 | -152.1 | -82.6 | 0 | 0 | 0 | 111.1 | S53 G57 | S53-H55 PolarHBondContact O-N 3.18Å; S53-H55 VanDerWaalsContact O-N 3.1Å; H55-G57 PolarHBondContact O-N 3.04Å; H55-G57 VanDerWaalsContact O-N 3.08Å |
| 56 | P | 45.4 | Very low | 50.1 | Low | 134 Ų | 134 | 120.4 Ų | 120.4 | 87% | 0.87 | 65% | 0.646 | S | S | * | * | | | trans | -81.5 | 91 | 175.1 | 32.3 | -27.7 | 0 | 0 | 0 | 107.8 | | |
| 57 | G | 48.3 | Very low | 50.6 | Low | 31 Ų | 31 | 119 Ų | 119 | 32% | 0.32 | 65% | 0.647 | S | S | . | * | S | Bend | trans | -160.3 | 155.9 | 173.1 | 0 | 0 | 0 | 0 | 0 | 113.2 | H55 W59 A60 | H55-G57 PolarHBondContact O-N 3.04Å; H55-G57 VanDerWaalsContact O-N 3.08Å; G57-W59 PolarHBondContact O-N 2.78Å; G57-A60 PolarHBondContact O-N 3.09Å |
| 58 | P | 47.9 | Very low | 51.2 | Low | 129 Ų | 129 | 123.6 Ų | 123.6 | 84% | 0.838 | 65% | 0.654 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -64.5 | 5.6 | -177.4 | -16.8 | 30.4 | 0 | 0 | 0 | 115.1 | | |
| 59 | W | 48.3 | Very low | 51.6 | Low | 214 Ų | 214 | 127 Ų | 127 | 81% | 0.811 | 66% | 0.661 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -119.7 | 25.4 | -172.4 | -52.2 | -30.6 | 0 | 0 | 0 | 112.8 | G57 I61 | G57-W59 PolarHBondContact O-N 2.78Å; W59-I61 PolarHBondContact O-N 3.26Å |
| 60 | A | 49.8 | Very low | 52.2 | Low | 65 Ų | 65 | 122.3 Ų | 122.3 | 54% | 0.537 | 65% | 0.65 | S | S | . | * | | | trans | -72.3 | 64.4 | 168.1 | 0 | 0 | 0 | 0 | 0 | 110.2 | G57 | G57-A60 PolarHBondContact O-N 3.09Š|
| 61 | I | 56.3 | Low | 52.8 | Low | 110 Ų | 110 | 119.7 Ų | 119.7 | 56% | 0.564 | 65% | 0.645 | S | S | * | * | | | trans | -78.6 | 120.3 | 169.2 | -60.3 | 168.2 | 0 | 0 | 0 | 105.8 | W59 C65 | W59-I61 PolarHBondContact O-N 3.26Å; I61-C65 HydrophobicContact CG2-CB 3.76Å |
| 62 | C | 57.2 | Low | 53.4 | Low | 49 Ų | 49 | 118.4 Ų | 118.4 | 33% | 0.331 | 64% | 0.64 | S | S | . | * | | | trans | -56.2 | 141.2 | 178.2 | -177.6 | 0 | 0 | 0 | 0 | 110.8 | C48 E64 C65 Q66 | C48-C62 HydrophobicContact CB-CB 4.33Å; C62-E64 PolarHBondContact O-N 3.39Å; C62-C65 WeakPolarHBondContact O-CA 3.32Å; C62-C65 WeakPolarHBondContact O-CB 3.36Å; C62-C65 PolarHBondContact O-N 2.78Å; C62-Q66 PolarHBondContact O-N 2.79Å |
| 63 | C | 59.2 | Low | 53.6 | Low | 102 Ų | 102 | 115 Ų | 115 | 69% | 0.689 | 63% | 0.627 | S | S | * | * | H | α-helix | trans | -52.5 | -32.6 | -176.3 | -67.2 | 0 | 0 | 0 | 0 | 113.4 | Q66 T67 | C63-Q66 PolarHBondContact O-N 3.07Å; C63-T67 PolarHBondContact O-N 2.75Å |
| 64 | E | 54.3 | Low | 54.2 | Low | 137 Ų | 137 | 117.3 Ų | 117.3 | 64% | 0.64 | 64% | 0.641 | S | S | * | * | H | α-helix | trans | -77.1 | -25.4 | 178.5 | -68.6 | 164.5 | 169.9 | 0 | 0 | 113.3 | C62 T67 R68 | C62-E64 PolarHBondContact O-N 3.39Å; E64-T67 PolarHBondContact O-OG1 3.2Å; E64-T67 VanDerWaalsContact O-OG1 3.06Å; E64-R68 WeakPolarHBondContact O-CG 3.38Å; E64-R68 PolarHBondContact O-N 2.99Å |
| 65 | C | 55.9 | Low | 54.7 | Low | 52 Ų | 52 | 111.1 Ų | 111.1 | 35% | 0.351 | 61% | 0.613 | S | S | . | * | H | α-helix | trans | -73.7 | -33.3 | 172.4 | -57.7 | 0 | 0 | 0 | 0 | 110.9 | I61 C62 F69 | I61-C65 HydrophobicContact CG2-CB 3.76Å; C62-C65 WeakPolarHBondContact O-CA 3.32Å; C62-C65 WeakPolarHBondContact O-CB 3.36Å; C62-C65 PolarHBondContact O-N 2.78Å; C65-F69 PolarHBondContact O-N 2.87Å |
| 66 | Q | 55 | Low | 55.4 | Low | 120 Ų | 120 | 107.2 Ų | 107.2 | 56% | 0.561 | 60% | 0.602 | S | S | * | * | H | α-helix | trans | -69.3 | -38.5 | 177.4 | -168.1 | 179.1 | 94.9 | 0 | 0 | 112.1 | C62 C63 G70 G71 | C62-Q66 PolarHBondContact O-N 2.79Å; C63-Q66 PolarHBondContact O-N 3.07Å; Q66-G70 VanDerWaalsContact O-CA 3.23Å; Q66-G70 WeakPolarHBondContact O-CA 3.49Å; Q66-G70 PolarHBondContact O-N 2.81Å; Q66-G71 PolarHBondContact O-N 3.11Å |
| 67 | T | 54.5 | Low | 56.1 | Low | 112 Ų | 112 | 111.2 Ų | 111.2 | 69% | 0.687 | 60% | 0.599 | S | S | * | * | H | α-helix | trans | -70.8 | -36.3 | 179.1 | 54.2 | 0 | 0 | 0 | 0 | 112.7 | C63 E64 | C63-T67 PolarHBondContact O-N 2.75Å; E64-T67 PolarHBondContact O-OG1 3.2Å; E64-T67 VanDerWaalsContact O-OG1 3.06Å |
| 68 | R | 60.1 | Low | 56.6 | Low | 191 Ų | 191 | 116.6 Ų | 116.6 | 72% | 0.721 | 63% | 0.626 | S | S | * | * | H | α-helix | trans | -69.4 | -34 | 178.2 | -70.3 | -176.7 | -173.2 | -157.6 | 4.8 | 113.6 | E64 | E64-R68 WeakPolarHBondContact O-CG 3.38Å; E64-R68 PolarHBondContact O-N 2.99Å |
| 69 | F | 55.4 | Low | 57.1 | Low | 138 Ų | 138 | 117.4 Ų | 117.4 | 61% | 0.605 | 62% | 0.619 | S | S | * | * | H | α-helix | trans | -103.3 | -1 | 179.3 | -73 | -82.5 | 0 | 0 | 0 | 113.4 | C65 G71 R72 | C65-F69 PolarHBondContact O-N 2.87Å; F69-G71 PolarHBondContact O-N 2.99Å; F69-R72 PolarHBondContact O-N 3.1Å |
| 70 | G | 61.4 | Low | 57.7 | Low | 54 Ų | 54 | 108.5 Ų | 108.5 | 56% | 0.557 | 59% | 0.591 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 54.4 | 23.8 | -179.2 | 0 | 0 | 0 | 0 | 0 | 114.4 | Q66 R72 | Q66-G70 VanDerWaalsContact O-CA 3.23Å; Q66-G70 WeakPolarHBondContact O-CA 3.49Å; Q66-G70 PolarHBondContact O-N 2.81Å; G70-R72 PolarHBondContact O-N 2.93Å |
| 71 | G | 62.2 | Low | 58.4 | Low | 66 Ų | 66 | 109.8 Ų | 109.8 | 68% | 0.68 | 60% | 0.601 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 66.7 | 10.7 | -171 | 0 | 0 | 0 | 0 | 0 | 115.1 | Q66 F69 | Q66-G71 PolarHBondContact O-N 3.11Å; F69-G71 PolarHBondContact O-N 2.99Å |
| 72 | R | 57.1 | Low | 58.8 | Low | 200 Ų | 200 | 107.6 Ų | 107.6 | 76% | 0.755 | 59% | 0.59 | S | S | * | * | | | trans | -98 | 122.7 | 178 | -58.5 | -172.5 | -165.6 | -86.7 | -0.8 | 109.5 | F69 G70 | F69-R72 PolarHBondContact O-N 3.1Å; G70-R72 PolarHBondContact O-N 2.93Å |
| 73 | L | 58.1 | Low | 59.7 | Low | 112 Ų | 112 | 108 Ų | 108 | 59% | 0.586 | 59% | 0.592 | S | S | * | * | | | trans | -60.5 | 144.6 | 169.1 | -70 | 168.2 | 0 | 0 | 0 | 108.8 | V75 | L73-V75 WeakPolarHBondContact CB-O 3.08Å; L73-V75 CarbonylContact O-C 3.57Å; L73-V75 PolarHBondContact O-N 3.47Å |
| 74 | P | 62.7 | Low | 60 | Low | 118 Ų | 118 | 111.6 Ų | 111.6 | 77% | 0.766 | 59% | 0.593 | S | S | * | * | S | Bend | trans | -54.9 | -20.9 | 179.3 | -25 | 32.6 | 0 | 0 | 0 | 113.9 | | |
| 75 | V | 56.4 | Low | 61 | Low | 59 Ų | 59 | 114 Ų | 114 | 36% | 0.358 | 60% | 0.596 | S | S | . | * | S | Bend | trans | -123.9 | 127.9 | 171.6 | -178.9 | 0 | 0 | 0 | 0 | 107.5 | L73 E79 A80 | L73-V75 WeakPolarHBondContact CB-O 3.08Å; L73-V75 CarbonylContact O-C 3.57Å; L73-V75 PolarHBondContact O-N 3.47Å; V75-E79 HydrophobicContact CG1-CB 4.14Å; V75-E79 HydrophobicContact CG1-CG 4.38Å; V75-A80 HydrophobicContact CG1-CB 4.22Å |
| 76 | S | 58.4 | Low | 62 | Low | 58 Ų | 58 | 112.1 Ų | 112.1 | 41% | 0.406 | 58% | 0.583 | S | S | . | * | | | trans | -61.8 | 143.2 | 178 | 79.4 | 0 | 0 | 0 | 0 | 110 | V78 E79 A80 | S76-V78 PolarHBondContact O-N 2.83Å; S76-V78 VanDerWaalsContact O-N 3.08Å; S76-E79 PolarHBondContact O-N 3.07Å; S76-E79 VanDerWaalsContact OG-CB 3.27Å; S76-E79 WeakPolarHBondContact OG-CB 2.75Å; S76-E79 PolarHBondContact OG-N 2.99Å; S76-A80 PolarHBondContact O-N 2.8Å |
| 77 | R | 58.9 | Low | 63 | Low | 218 Ų | 218 | 109.8 Ų | 109.8 | 82% | 0.823 | 58% | 0.578 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -57.1 | -27.2 | 177.8 | -170.8 | 178 | -175.9 | 126.8 | -1 | 112.4 | | |
| 78 | V | 59.5 | Low | 63.2 | Low | 145 Ų | 145 | 110.7 Ų | 110.7 | 88% | 0.879 | 58% | 0.578 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -73 | -30.4 | 178.4 | -173.9 | 0 | 0 | 0 | 0 | 111.5 | S76 | S76-V78 PolarHBondContact O-N 2.83Å; S76-V78 VanDerWaalsContact O-N 3.08Å |
| 79 | E | 58.6 | Low | 63.5 | Low | 146 Ų | 146 | 106.8 Ų | 106.8 | 68% | 0.682 | 58% | 0.58 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -91.5 | -21.1 | 178.7 | -168.1 | 173.8 | -172.5 | 0 | 0 | 112.6 | V75 S76 A81 | V75-E79 HydrophobicContact CG1-CB 4.14Å; V75-E79 HydrophobicContact CG1-CG 4.38Å; S76-E79 PolarHBondContact O-N 3.07Å; S76-E79 VanDerWaalsContact OG-CB 3.27Å; S76-E79 WeakPolarHBondContact OG-CB 2.75Å; S76-E79 PolarHBondContact OG-N 2.99Å; E79-A81 PolarHBondContact O-N 3.1Å |
| 80 | A | 60.6 | Low | 64 | Low | 27 Ų | 27 | 105.8 Ų | 105.8 | 22% | 0.223 | 58% | 0.58 | C | S | . | * | | | trans | -73.4 | 88.6 | 172.6 | 0 | 0 | 0 | 0 | 0 | 110.2 | V75 S76 L82 | V75-A80 HydrophobicContact CG1-CB 4.22Å; S76-A80 PolarHBondContact O-N 2.8Å; A80-L82 PolarHBondContact O-N 3.23Å |
| 81 | A | 65.2 | Low | 64.5 | Low | 92 Ų | 92 | 106 Ų | 106 | 76% | 0.76 | 56% | 0.564 | S | S | * | * | S | Bend | trans | -56.7 | -15 | 173.8 | 0 | 0 | 0 | 0 | 0 | 113.6 | E79 | E79-A81 PolarHBondContact O-N 3.1Š|
| 82 | L | 64.3 | Low | 64.6 | Low | 63 Ų | 63 | 108.2 Ų | 108.2 | 33% | 0.33 | 57% | 0.567 | S | S | . | * | S | Bend | trans | -136.3 | 150.8 | 175.1 | -67 | 174.5 | 0 | 0 | 0 | 110.2 | A80 V86 R91 | A80-L82 PolarHBondContact O-N 3.23Å; L82-V86 HydrophobicContact CB-CB 4.15Å; L82-V86 HydrophobicContact CB-CG1 4.36Å; L82-V86 HydrophobicContact CB-CG2 4.08Å; L82-V86 HydrophobicContact CD1-CG1 3.99Å; L82-R91 HydrophobicContact CD1-CG 4.38Å |
| 83 | P | 75.7 | Confident | 64.8 | Low | 59 Ų | 59 | 108.5 Ų | 108.5 | 38% | 0.383 | 57% | 0.568 | S | S | . | * | | | trans | -54.7 | 155 | 177.7 | -27 | 35.5 | 0 | 0 | 0 | 114.1 | W85 V86 | P83-W85 VanDerWaalsContact CB-CD1 3.43Å; P83-W85 HydrophobicContact CB-CD2 4.13Å; P83-W85 HydrophobicContact CB-CG 4.06Å; P83-W85 HydrophobicContact CB-CZ2 4.08Å; P83-W85 HydrophobicContact CG-CZ2 3.84Å; P83-W85 PolarHBondContact O-N 3.37Å; P83-W85 VanDerWaalsContact O-N 3.1Å; P83-V86 WeakPolarHBondContact O-CB 2.98Å; P83-V86 PolarHBondContact O-N 3.35Å |
| 84 | Y | 66.1 | Low | 65 | Low | 176 Ų | 176 | 112.9 Ų | 112.9 | 69% | 0.69 | 58% | 0.582 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -63.2 | -21.7 | -175 | 67.2 | -95.8 | 0 | 0 | 0 | 114.4 | V86 R91 | Y84-V86 PolarHBondContact O-N 3.08Å; Y84-R91 PolarHBondContact O-NH2 2.97Å |
| 85 | W | 75.3 | Confident | 64.7 | Low | 188 Ų | 188 | 115.7 Ų | 115.7 | 71% | 0.712 | 59% | 0.585 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -73.2 | -16 | 175.6 | 56.8 | -105.3 | 0 | 0 | 0 | 113.1 | P83 P87 | P83-W85 VanDerWaalsContact CB-CD1 3.43Å; P83-W85 HydrophobicContact CB-CD2 4.13Å; P83-W85 HydrophobicContact CB-CG 4.06Å; P83-W85 HydrophobicContact CB-CZ2 4.08Å; P83-W85 HydrophobicContact CG-CZ2 3.84Å; P83-W85 PolarHBondContact O-N 3.37Å; P83-W85 VanDerWaalsContact O-N 3.1Å; W85-P87 WeakPolarHBondContact O-CD 3.04Å |
| 86 | V | 77.7 | Confident | 64.6 | Low | 12 Ų | 12 | 119.4 Ų | 119.4 | 7% | 0.073 | 60% | 0.598 | C | S | . | * | S | Bend | trans | -77 | 121.6 | 175.9 | -178.6 | 0 | 0 | 0 | 0 | 109.2 | L82 P83 Y84 L90 R91 | L82-V86 HydrophobicContact CB-CB 4.15Å; L82-V86 HydrophobicContact CB-CG1 4.36Å; L82-V86 HydrophobicContact CB-CG2 4.08Å; L82-V86 HydrophobicContact CD1-CG1 3.99Å; P83-V86 WeakPolarHBondContact O-CB 2.98Å; P83-V86 PolarHBondContact O-N 3.35Å; Y84-V86 PolarHBondContact O-N 3.08Å; V86-L90 HydrophobicContact CG1-CB 3.86Å; V86-L90 HydrophobicContact CG1-CD1 4.46Å; V86-R91 HydrophobicContact CG1-CG 4.49Å; V86-R91 PolarHBondContact O-NE 2.78Å; V86-R91 VanDerWaalsContact O-NE 3.09Å; V86-R91 PolarHBondContact O-NH2 3.24Å |
| 87 | P | 75.5 | Confident | 64.1 | Low | 72 Ų | 72 | 122.4 Ų | 122.4 | 47% | 0.468 | 62% | 0.616 | S | S | . | * | | | trans | -53.4 | 145.5 | 175.9 | -28 | 35.1 | 0 | 0 | 0 | 113.5 | W85 S89 L90 | W85-P87 WeakPolarHBondContact O-CD 3.04Å; P87-S89 PolarHBondContact O-N 3.06Å; P87-L90 HydrophobicContact CG-CD1 4.49Å; P87-L90 PolarHBondContact O-N 2.88Å |
| 88 | L | 59.2 | Low | 63.8 | Low | 130 Ų | 130 | 116 Ų | 116 | 68% | 0.681 | 60% | 0.604 | S | S | * | * | G | 310 helix | trans | -59.1 | -29.1 | -177.5 | -69.6 | 169.8 | 0 | 0 | 0 | 113.6 | L90 R91 | L88-L90 PolarHBondContact O-N 2.94Å; L88-R91 PolarHBondContact O-N 3.08Å |
| 89 | S | 66.1 | Low | 63 | Low | 109 Ų | 109 | 118 Ų | 118 | 76% | 0.762 | 60% | 0.596 | S | S | * | * | G | 310 helix | trans | -66.9 | -23.8 | 177 | 51.2 | 0 | 0 | 0 | 0 | 113.8 | P87 | P87-S89 PolarHBondContact O-N 3.06Š|
| 90 | L | 64.8 | Low | 62.9 | Low | 117 Ų | 117 | 118.7 Ų | 118.7 | 61% | 0.613 | 60% | 0.601 | S | S | * | * | G | 310 helix | trans | -94.7 | -7 | 178.5 | -61.3 | -179.8 | 0 | 0 | 0 | 112.4 | V86 P87 L88 | V86-L90 HydrophobicContact CG1-CB 3.86Å; V86-L90 HydrophobicContact CG1-CD1 4.46Å; P87-L90 HydrophobicContact CG-CD1 4.49Å; P87-L90 PolarHBondContact O-N 2.88Å; L88-L90 PolarHBondContact O-N 2.94Å |
| 91 | R | 73.1 | Confident | 62.5 | Low | 59 Ų | 59 | 123.1 Ų | 123.1 | 22% | 0.223 | 62% | 0.617 | C | S | . | * | S | Bend | trans | -79.9 | 134.4 | 174.6 | -60.4 | -172.3 | -164.8 | 161 | 4.4 | 108.3 | L82 Y84 V86 L88 R93 | L82-R91 HydrophobicContact CD1-CG 4.38Å; Y84-R91 PolarHBondContact O-NH2 2.97Å; V86-R91 HydrophobicContact CG1-CG 4.49Å; V86-R91 PolarHBondContact O-NE 2.78Å; V86-R91 VanDerWaalsContact O-NE 3.09Å; V86-R91 PolarHBondContact O-NH2 3.24Å; L88-R91 PolarHBondContact O-N 3.08Å; R91-R93 PolarHBondContact O-N 2.94Å |
| 92 | P | 63.9 | Low | 61.8 | Low | 112 Ų | 112 | 123.1 Ų | 123.1 | 73% | 0.727 | 62% | 0.616 | S | S | * | * | | | trans | -57 | 100.4 | 171.6 | -22.2 | 32.4 | 0 | 0 | 0 | 109.1 | K94 | P92-K94 PolarHBondContact O-N 3.43Š|
| 93 | R | 61.5 | Low | 61 | Low | 207 Ų | 207 | 124.2 Ų | 124.2 | 78% | 0.781 | 63% | 0.634 | S | S | * | * | | | trans | -71.6 | 124.5 | 172.6 | -146.1 | 167 | 107.7 | -152.4 | 5.3 | 105.3 | R91 Q95 | R91-R93 PolarHBondContact O-N 2.94Å; R93-Q95 VanDerWaalsContact C-N 3.28Å; R93-Q95 PolarHBondContact O-N 2.95Å |
| 94 | K | 60.9 | Low | 59.5 | Low | 203 Ų | 203 | 125.2 Ų | 125.2 | 88% | 0.883 | 66% | 0.656 | S | S | * | * | | | trans | -52.6 | 98.5 | 170.4 | -169.9 | 174.5 | -176.5 | 178.8 | 0 | 106.7 | P92 H96 | P92-K94 PolarHBondContact O-N 3.43Å; K94-H96 PolarHBondContact O-N 3.06Å |
| 95 | Q | 56.8 | Low | 58.9 | Low | 177 Ų | 177 | 122.4 Ų | 122.4 | 83% | 0.827 | 66% | 0.657 | S | S | * | * | | | trans | -65.5 | 106.7 | 176 | -65.1 | -174.1 | 7.8 | 0 | 0 | 104.4 | R93 P97 | R93-Q95 VanDerWaalsContact C-N 3.28Å; R93-Q95 PolarHBondContact O-N 2.95Å; Q95-P97 WeakPolarHBondContact O-CD 3.43Å |
| 96 | H | 54.1 | Low | 57.6 | Low | 138 Ų | 138 | 119.7 Ų | 119.7 | 64% | 0.639 | 66% | 0.662 | S | S | * | * | | | trans | -58 | 124.5 | 158.3 | 44.1 | -105.3 | 0 | 0 | 0 | 104.9 | K94 C98 | K94-H96 PolarHBondContact O-N 3.06Å; H96-C98 VanDerWaalsContact C-N 3.34Å; H96-C98 PolarHBondContact O-N 3.3Å |
| 97 | P | 49.2 | Very low | 56.3 | Low | 120 Ų | 120 | 123.6 Ų | 123.6 | 78% | 0.779 | 70% | 0.695 | S | S | * | * | | | trans | -57 | 110 | 165.9 | -16.1 | 29.2 | 0 | 0 | 0 | 105 | Q95 W99 | Q95-P97 WeakPolarHBondContact O-CD 3.43Å; P97-W99 PolarHBondContact O-N 3.41Å |
| 98 | C | 50.8 | Low | 55.6 | Low | 83 Ų | 83 | 124.4 Ų | 124.4 | 56% | 0.561 | 72% | 0.716 | S | S | * | * | | | trans | -63.2 | 94.6 | 160.1 | 171.7 | 0 | 0 | 0 | 0 | 103 | H96 M100 | H96-C98 VanDerWaalsContact C-N 3.34Å; H96-C98 PolarHBondContact O-N 3.3Å; C98-M100 PolarHBondContact O-N 3.33Å |
| 99 | W | 43.5 | Very low | 54.8 | Low | 188 Ų | 188 | 121.6 Ų | 121.6 | 71% | 0.712 | 72% | 0.719 | S | S | * | * | | | trans | -54.1 | 112.3 | 169.4 | 88.1 | -35.1 | 0 | 0 | 0 | 104.6 | P97 H101 | P97-W99 PolarHBondContact O-N 3.41Å; W99-H101 VanDerWaalsContact C-N 3.33Å; W99-H101 AromaticContact CD1-CD2 3.98Å; W99-H101 AromaticContact CD2-CD2 2.85Å; W99-H101 AromaticContact CD2-CG 3.81Å; W99-H101 AromaticContact CD2-NE2 3.19Å; W99-H101 AromaticContact CE2-CD2 2.89Å; W99-H101 AromaticContact CE2-CG 3.35Å; W99-H101 AromaticContact CE2-NE2 3.55Å; W99-H101 AromaticContact CE3-CD2 3.09Å; W99-H101 AromaticContact CE3-CE1 3.62Å; W99-H101 AromaticContact CE3-NE2 2.79Å; W99-H101 AromaticContact CG-CD2 3.47Å; W99-H101 VanDerWaalsContact CG-CD2 3.47Å; W99-H101 AromaticContact CH2-CD2 3.26Å; W99-H101 WeakPolarHBondContact CH2-CD2 3.23Å; W99-H101 AromaticContact CH2-CE1 2.98Å; W99-H101 WeakPolarHBondContact CH2-CE1 3.35Å; W99-H101 AromaticContact CH2-CG 3.42Å; W99-H101 VanDerWaalsContact CH2-CG 3.42Å; W99-H101 AromaticContact CH2-ND1 3.23Å; W99-H101 WeakPolarHBondContact CH2-ND1 3.31Å; W99-H101 AromaticContact CH2-NE2 3.08Å; W99-H101 WeakPolarHBondContact CH2-NE2 3.33Å; W99-H101 HydrophobicContact CZ2-CB 4.11Å; W99-H101 AromaticContact CZ2-CD2 3.07Å; W99-H101 WeakPolarHBondContact CZ2-CD2 3.07Å; W99-H101 AromaticContact CZ2-CE1 3.6Å; W99-H101 AromaticContact CZ2-CG 3.1Å; W99-H101 AromaticContact CZ2-ND1 3.43Å; W99-H101 WeakPolarHBondContact CZ2-ND1 3.34Å; W99-H101 AromaticContact CZ2-NE2 3.49Å; W99-H101 WeakPolarHBondContact CZ2-NE2 3.37Å; W99-H101 AromaticContact CZ3-CD2 3.31Å; W99-H101 WeakPolarHBondContact CZ3-CD2 3.26Å; W99-H101 AromaticContact CZ3-CE1 3.04Å; W99-H101 WeakPolarHBondContact CZ3-CE1 3.49Å; W99-H101 AromaticContact CZ3-CG 3.94Å; W99-H101 AromaticContact CZ3-ND1 3.78Å; W99-H101 AromaticContact CZ3-NE2 2.75Å; W99-H101 WeakPolarHBondContact CZ3-NE2 3.27Å; W99-H101 AromaticContact NE1-CD2 3.61Å; W99-H101 PolarHBondContact O-N 2.93Å |
| 100 | M | 57.7 | Low | 54.2 | Low | 161 Ų | 161 | 122.1 Ų | 122.1 | 79% | 0.793 | 72% | 0.723 | S | S | * | * | | | trans | -82.1 | 99.5 | 170 | -65.5 | -122.8 | 147.6 | 0 | 0 | 103.4 | C98 A102 | C98-M100 PolarHBondContact O-N 3.33Å; M100-A102 PolarHBondContact O-N 3.03Å |
| 101 | H | 51.3 | Low | 53.4 | Low | 120 Ų | 120 | 120.3 Ų | 120.3 | 56% | 0.556 | 72% | 0.724 | S | S | * | * | | | trans | -70.4 | 92.9 | 161.2 | -89.5 | -105.2 | 0 | 0 | 0 | 105.5 | W99 A103 | W99-H101 VanDerWaalsContact C-N 3.33Å; W99-H101 AromaticContact CD1-CD2 3.98Å; W99-H101 AromaticContact CD2-CD2 2.85Å; W99-H101 AromaticContact CD2-CG 3.81Å; W99-H101 AromaticContact CD2-NE2 3.19Å; W99-H101 AromaticContact CE2-CD2 2.89Å; W99-H101 AromaticContact CE2-CG 3.35Å; W99-H101 AromaticContact CE2-NE2 3.55Å; W99-H101 AromaticContact CE3-CD2 3.09Å; W99-H101 AromaticContact CE3-CE1 3.62Å; W99-H101 AromaticContact CE3-NE2 2.79Å; W99-H101 AromaticContact CG-CD2 3.47Å; W99-H101 VanDerWaalsContact CG-CD2 3.47Å; W99-H101 AromaticContact CH2-CD2 3.26Å; W99-H101 WeakPolarHBondContact CH2-CD2 3.23Å; W99-H101 AromaticContact CH2-CE1 2.98Å; W99-H101 WeakPolarHBondContact CH2-CE1 3.35Å; W99-H101 AromaticContact CH2-CG 3.42Å; W99-H101 VanDerWaalsContact CH2-CG 3.42Å; W99-H101 AromaticContact CH2-ND1 3.23Å; W99-H101 WeakPolarHBondContact CH2-ND1 3.31Å; W99-H101 AromaticContact CH2-NE2 3.08Å; W99-H101 WeakPolarHBondContact CH2-NE2 3.33Å; W99-H101 HydrophobicContact CZ2-CB 4.11Å; W99-H101 AromaticContact CZ2-CD2 3.07Å; W99-H101 WeakPolarHBondContact CZ2-CD2 3.07Å; W99-H101 AromaticContact CZ2-CE1 3.6Å; W99-H101 AromaticContact CZ2-CG 3.1Å; W99-H101 AromaticContact CZ2-ND1 3.43Å; W99-H101 WeakPolarHBondContact CZ2-ND1 3.34Å; W99-H101 AromaticContact CZ2-NE2 3.49Å; W99-H101 WeakPolarHBondContact CZ2-NE2 3.37Å; W99-H101 AromaticContact CZ3-CD2 3.31Å; W99-H101 WeakPolarHBondContact CZ3-CD2 3.26Å; W99-H101 AromaticContact CZ3-CE1 3.04Å; W99-H101 WeakPolarHBondContact CZ3-CE1 3.49Å; W99-H101 AromaticContact CZ3-CG 3.94Å; W99-H101 AromaticContact CZ3-ND1 3.78Å; W99-H101 AromaticContact CZ3-NE2 2.75Å; W99-H101 WeakPolarHBondContact CZ3-NE2 3.27Å; W99-H101 AromaticContact NE1-CD2 3.61Å; W99-H101 PolarHBondContact O-N 2.93Å; H101-A103 VanDerWaalsContact C-N 3.34Å; H101-A103 PolarHBondContact O-N 3.32Å |
| 102 | A | 50.2 | Low | 52.4 | Low | 91 Ų | 91 | 123.8 Ų | 123.8 | 75% | 0.752 | 75% | 0.752 | S | S | * | * | | | trans | -55.7 | 108.1 | 161.9 | 0 | 0 | 0 | 0 | 0 | 105.8 | M100 G104 | M100-A102 PolarHBondContact O-N 3.03Å; A102-G104 VanDerWaalsContact C-N 3.31Å; A102-G104 PolarHBondContact O-N 2.81Å |
| 103 | A | 46.8 | Very low | 51.6 | Low | 86 Ų | 86 | 126.5 Ų | 126.5 | 71% | 0.711 | 76% | 0.757 | S | S | * | * | | | trans | -57.7 | 100.9 | 167.4 | 0 | 0 | 0 | 0 | 0 | 106.8 | H101 T105 | H101-A103 VanDerWaalsContact C-N 3.34Å; H101-A103 PolarHBondContact O-N 3.32Å; A103-T105 PolarHBondContact O-N 3.24Å |
| 104 | G | 45.2 | Very low | 51 | Low | 81 Ų | 81 | 121.4 Ų | 121.4 | 84% | 0.835 | 75% | 0.753 | S | S | * | * | | | trans | -71.7 | 84.9 | 171.5 | 0 | 0 | 0 | 0 | 0 | 108.4 | A102 | A102-G104 VanDerWaalsContact C-N 3.31Å; A102-G104 PolarHBondContact O-N 2.81Å |
| 105 | T | 52.9 | Low | 50.3 | Low | 117 Ų | 117 | 115.7 Ų | 115.7 | 72% | 0.718 | 74% | 0.743 | S | S | * | * | | | trans | -108.4 | 119.9 | 164.7 | 50.7 | 0 | 0 | 0 | 0 | 109.8 | A103 | A103-T105 PolarHBondContact O-N 3.24Š|
| 106 | T | 47.6 | Very low | 49.7 | Very low | 131 Ų | 131 | 112.7 Ų | 112.7 | 80% | 0.804 | 74% | 0.741 | S | S | * | * | | | trans | 91.3 | 99.7 | 144.3 | -47.1 | 0 | 0 | 0 | 0 | 116.9 | | |
| 107 | A | 50.3 | Low | 49.2 | Very low | 94 Ų | 94 | 111 Ų | 111 | 78% | 0.777 | 74% | 0.743 | S | S | * | * | | | | 39.9 | 116 | 127.9 | 0 | 0 | 0 | 0 | 0 | 118.4 | | |
| 108 | G | 61.2 | Low | 48.8 | Very low | 88 Ų | 88 | 111.5 Ų | 111.5 | 91% | 0.907 | 75% | 0.746 | S | S | * | * | | | trans | 78.4 | 90.6 | 144.9 | 0 | 0 | 0 | 0 | 0 | 115 | | |
| 109 | G | 43.3 | Very low | 48.5 | Very low | 72 Ų | 72 | 112.5 Ų | 112.5 | 74% | 0.742 | 76% | 0.755 | S | S | * | * | | | trans | 178.2 | 110.2 | 165.2 | 0 | 0 | 0 | 0 | 0 | 111.6 | A111 | G109-A111 PolarHBondContact O-N 2.83Å; G109-A111 VanDerWaalsContact O-N 3.16Å |
| 110 | S | 52.7 | Low | 48.6 | Very low | 120 Ų | 120 | 108.9 Ų | 108.9 | 84% | 0.839 | 76% | 0.758 | S | S | * | * | | | trans | -49.2 | 113.8 | 174.8 | -176.6 | 0 | 0 | 0 | 0 | 111.5 | V112 | S110-V112 PolarHBondContact O-N 3.19Š|
| 111 | A | 48.3 | Very low | 47.9 | Very low | 78 Ų | 78 | 107 Ų | 107 | 65% | 0.645 | 76% | 0.761 | S | S | * | * | | | trans | -87.6 | 104.3 | 165.9 | 0 | 0 | 0 | 0 | 0 | 107.6 | G109 M113 | G109-A111 PolarHBondContact O-N 2.83Å; G109-A111 VanDerWaalsContact O-N 3.16Å; A111-M113 PolarHBondContact O-N 3.32Å |
| 112 | V | 51.3 | Low | 47.5 | Very low | 132 Ų | 132 | 106.1 Ų | 106.1 | 80% | 0.8 | 77% | 0.768 | S | S | * | * | | | trans | -62.8 | 106.6 | 161.5 | -165.6 | 0 | 0 | 0 | 0 | 105.7 | S110 S114 | S110-V112 PolarHBondContact O-N 3.19Å; V112-S114 PolarHBondContact O-N 3.04Å |
| 113 | M | 48.5 | Very low | 47.4 | Very low | 170 Ų | 170 | 108 Ų | 108 | 84% | 0.837 | 78% | 0.776 | S | S | * | * | | | trans | -63.7 | 101.9 | 170.8 | -66.3 | 90.4 | 75 | 0 | 0 | 107.6 | A111 A115 | A111-M113 PolarHBondContact O-N 3.32Å; M113-A115 VanDerWaalsContact C-N 3.32Å; M113-A115 PolarHBondContact O-N 3.22Å |
| 114 | S | 47.3 | Very low | 47.8 | Very low | 100 Ų | 100 | 114.1 Ų | 114.1 | 70% | 0.699 | 78% | 0.78 | S | S | * | * | | | trans | -64.8 | 99.5 | 162 | 173 | 0 | 0 | 0 | 0 | 107.1 | V112 C116 | V112-S114 PolarHBondContact O-N 3.04Å; S114-C116 PolarHBondContact O-N 3.01Å |
| 115 | A | 47.1 | Very low | 47.7 | Very low | 82 Ų | 82 | 115.5 Ų | 115.5 | 68% | 0.678 | 77% | 0.774 | S | S | * | * | | | trans | -63.4 | 100.6 | 164.3 | 0 | 0 | 0 | 0 | 0 | 107.5 | M113 C117 | M113-A115 VanDerWaalsContact C-N 3.32Å; M113-A115 PolarHBondContact O-N 3.22Å; A115-C117 VanDerWaalsContact C-N 3.3Å; A115-C117 PolarHBondContact O-N 3.19Å |
| 116 | C | 43.7 | Very low | 47.5 | Very low | 114 Ų | 114 | 116 Ų | 116 | 77% | 0.77 | 78% | 0.78 | S | S | * | * | | | trans | -67.4 | 95.9 | 165.3 | -69.4 | 0 | 0 | 0 | 0 | 107.6 | S114 P118 | S114-C116 PolarHBondContact O-N 3.01Å; C116-P118 WeakPolarHBondContact O-CD 3.23Å |
| 117 | C | 43.7 | Very low | 47.3 | Very low | 103 Ų | 103 | 116 Ų | 116 | 70% | 0.696 | 78% | 0.779 | S | S | * | * | | | trans | -60.5 | 121.8 | 166.1 | -61.3 | 0 | 0 | 0 | 0 | 109.1 | A115 S119 | A115-C117 VanDerWaalsContact C-N 3.3Å; A115-C117 PolarHBondContact O-N 3.19Å; C117-S119 PolarHBondContact O-N 3.39Å |
| 118 | P | 42.1 | Very low | 47.3 | Very low | 130 Ų | 130 | 122.5 Ų | 122.5 | 84% | 0.844 | 78% | 0.784 | S | S | * | * | | | trans | -87.1 | 84 | 162.5 | 32.4 | -23.6 | 0 | 0 | 0 | 107.2 | C116 S120 | C116-P118 WeakPolarHBondContact O-CD 3.23Å; P118-S120 PolarHBondContact O-N 3.05Å; P118-S120 VanDerWaalsContact O-N 3.16Å |
| 119 | S | 43.3 | Very low | 46.9 | Very low | 105 Ų | 105 | 124.3 Ų | 124.3 | 73% | 0.734 | 78% | 0.778 | S | S | * | * | | | trans | -73.4 | 107.4 | 166 | -69 | 0 | 0 | 0 | 0 | 108.5 | C117 | C117-S119 PolarHBondContact O-N 3.39Š|
| 120 | S | 46.3 | Very low | 47.1 | Very low | 111 Ų | 111 | 126.2 Ų | 126.2 | 78% | 0.776 | 78% | 0.78 | S | S | * | * | | | trans | 54.4 | 106.4 | 149.1 | -60.3 | 0 | 0 | 0 | 0 | 117.4 | P118 | P118-S120 PolarHBondContact O-N 3.05Å; P118-S120 VanDerWaalsContact O-N 3.16Å |
| 121 | S | 42.5 | Very low | 46.7 | Very low | 123 Ų | 123 | 129.4 Ų | 129.4 | 86% | 0.86 | 78% | 0.775 | S | S | * | * | | | | -175.7 | 120.7 | 110.9 | -77.6 | 0 | 0 | 0 | 0 | 112.9 | | |
| 122 | S | 43.7 | Very low | 46.8 | Very low | 100 Ų | 100 | 136.2 Ų | 136.2 | 70% | 0.699 | 78% | 0.784 | S | S | * | * | | | trans | 79.6 | 84.4 | 142.4 | -153.4 | 0 | 0 | 0 | 0 | 118.6 | R124 | S122-R124 VanDerWaalsContact C-N 3.31Å; S122-R124 PolarHBondContact O-N 3.18Å |
| 123 | S | 48.3 | Very low | 46.6 | Very low | 131 Ų | 131 | 137.8 Ų | 137.8 | 92% | 0.916 | 79% | 0.787 | S | S | * | * | | | trans | -68 | 84.2 | 150.3 | -45.9 | 0 | 0 | 0 | 0 | 110 | | |
| 124 | R | 54.2 | Low | 46.4 | Very low | 215 Ų | 215 | 137.7 Ų | 137.7 | 81% | 0.811 | 79% | 0.789 | S | S | * | * | | | trans | -139.9 | 134.1 | 162.1 | -79.3 | -172.9 | 176.8 | -123.8 | -0.8 | 110.9 | S122 | S122-R124 VanDerWaalsContact C-N 3.31Å; S122-R124 PolarHBondContact O-N 3.18Å |
| 125 | P | 43.7 | Very low | 46.3 | Very low | 109 Ų | 109 | 141.8 Ų | 141.8 | 71% | 0.708 | 80% | 0.797 | S | S | * | * | | | trans | -70.9 | 147.9 | -179.3 | 31.7 | -33.4 | 0 | 0 | 0 | 109.7 | T127 | P125-T127 PolarHBondContact O-N 3.49Š|
| 126 | P | 48.3 | Very low | 46.2 | Very low | 128 Ų | 128 | 149.5 Ų | 149.5 | 83% | 0.831 | 81% | 0.809 | S | S | * | * | | | trans | -74.1 | 100.9 | 179.5 | 28.6 | -31.5 | 0 | 0 | 0 | 110.2 | R128 | P126-R128 PolarHBondContact O-N 3.35Å; P126-R128 VanDerWaalsContact O-N 3.11Å |
| 127 | T | 43.8 | Very low | 46.4 | Very low | 130 Ų | 130 | 150.2 Ų | 150.2 | 80% | 0.798 | 81% | 0.809 | S | S | * | * | | | trans | -68.4 | 99.8 | 157 | 32.7 | 0 | 0 | 0 | 0 | 108.7 | P125 T129 | P125-T127 PolarHBondContact O-N 3.49Å; T127-T129 VanDerWaalsContact C-N 3.32Å; T127-T129 PolarHBondContact O-N 3.48Å |
| 128 | R | 50.9 | Low | 46.3 | Very low | 231 Ų | 231 | 151.6 Ų | 151.6 | 87% | 0.872 | 82% | 0.819 | S | S | * | * | S | Bend | trans | 25.1 | 48.4 | 143.2 | -158.8 | -171.5 | 172.8 | -146.8 | -0.9 | 118.3 | P126 | P126-R128 PolarHBondContact O-N 3.35Å; P126-R128 VanDerWaalsContact O-N 3.11Å |
| 129 | T | 52 | Low | 46.2 | Very low | 126 Ų | 126 | 150.4 Ų | 150.4 | 77% | 0.773 | 81% | 0.812 | S | S | * | * | | | trans | -162.1 | 53.1 | 165.4 | -54.4 | 0 | 0 | 0 | 0 | 110.8 | T127 | T127-T129 VanDerWaalsContact C-N 3.32Å; T127-T129 PolarHBondContact O-N 3.48Å |
| 130 | S | 47.7 | Very low | 46.3 | Very low | 113 Ų | 113 | 151.6 Ų | 151.6 | 79% | 0.79 | 82% | 0.817 | S | S | * | * | | | trans | -139.1 | 64.1 | 175 | -165.2 | 0 | 0 | 0 | 0 | 111.5 | | |
| 131 | Y | 44 | Very low | 46.1 | Very low | 186 Ų | 186 | 151.7 Ų | 151.7 | 73% | 0.729 | 82% | 0.818 | S | S | * | * | S | Bend | trans | -131.2 | 3.8 | 167.3 | 51.6 | -101.3 | 0 | 0 | 0 | 112.3 | | |
| 132 | R | 50.2 | Low | 45.8 | Very low | 221 Ų | 221 | 150.9 Ų | 150.9 | 83% | 0.834 | 82% | 0.818 | S | S | * | * | S | Bend | trans | -102.6 | -5.6 | -177.3 | -73.8 | -131.2 | -179.3 | -143.6 | 2.7 | 115.2 | | |
| 133 | L | 47 | Very low | 45.7 | Very low | 166 Ų | 166 | 155 Ų | 155 | 87% | 0.869 | 85% | 0.848 | S | S | * | * | S | Bend | trans | -117.5 | 26.1 | -175.4 | -144.9 | 80.6 | 0 | 0 | 0 | 114.1 | | |
| 134 | L | 44 | Very low | 45.5 | Very low | 167 Ų | 167 | 156.3 Ų | 156.3 | 87% | 0.874 | 84% | 0.844 | S | S | * | * | S | Bend | trans | -118.6 | 44.9 | 173.9 | -155.2 | 76.4 | 0 | 0 | 0 | 111.1 | | |
| 135 | Q | 45.2 | Very low | 45.1 | Very low | 187 Ų | 187 | 153.2 Ų | 153.2 | 87% | 0.874 | 85% | 0.846 | S | S | * | * | S | Bend | trans | -132.2 | 20.1 | 173.3 | -71.6 | -162.2 | 3.3 | 0 | 0 | 113.6 | | |
| 136 | R | 46.7 | Very low | 45.2 | Very low | 244 Ų | 244 | 155.6 Ų | 155.6 | 92% | 0.921 | 85% | 0.854 | S | S | * | * | | | trans | -120.5 | 30.1 | -179 | -87.1 | -167.9 | 169.4 | -168.8 | -2.8 | 115.6 | | |
| 137 | V | 46.8 | Very low | 45 | Very low | 128 Ų | 128 | 157.2 Ų | 157.2 | 78% | 0.776 | 86% | 0.855 | S | S | * | * | | | trans | -130.6 | 81.8 | 166.6 | -167.6 | 0 | 0 | 0 | 0 | 109.9 | | |
| 138 | C | 40.9 | Very low | 45.1 | Very low | 133 Ų | 133 | 158.9 Ų | 158.9 | 90% | 0.899 | 86% | 0.859 | S | S | * | * | | | trans | -120.8 | 100.7 | 148.2 | -65.4 | 0 | 0 | 0 | 0 | 106 | | |
| 139 | C | 40.3 | Very low | 44.7 | Very low | 104 Ų | 104 | 154.1 Ų | 154.1 | 70% | 0.703 | 86% | 0.858 | S | S | * | * | | | trans | -66.8 | 162.4 | 164 | -54.5 | 0 | 0 | 0 | 0 | 109.5 | | |
| 140 | P | 46.7 | Very low | 44.1 | Very low | 130 Ų | 130 | 156.1 Ų | 156.1 | 84% | 0.844 | 86% | 0.864 | S | S | * | * | | | | -138.9 | 161.7 | 91.9 | 32.6 | -15.8 | 0 | 0 | 0 | 114.9 | | |
| 141 | S | 40.6 | Very low | 43.9 | Very low | 114 Ų | 114 | 159.5 Ų | 159.5 | 80% | 0.797 | 87% | 0.869 | S | S | * | * | | | trans | -73.4 | 169.7 | -179.8 | -54.1 | 0 | 0 | 0 | 0 | 115.2 | | |
| 142 | A | 37.3 | Very low | 43.9 | Very low | 105 Ų | 105 | 157.3 Ų | 157.3 | 87% | 0.868 | 88% | 0.881 | S | S | * | * | | | trans | 79.4 | 132.7 | 164.3 | 0 | 0 | 0 | 0 | 0 | 115.2 | | |
| 143 | S | 40.8 | Very low | 43.3 | Very low | 188 Ų | 188 | 151.5 Ų | 151.5 | 100% | 1.315 | 89% | 0.885 | S | S | * | * | | | cis | -146.7 | 0 | 27.1 | -179 | 0 | 0 | 0 | 0 | 111.4 | | |