| 1 | A | 43.2 | Very low | 48.4 | Very low | 157 Ų | 157 | 146.2 Ų | 146.2 | 100% | 1.298 | 82% | 0.816 | S | S | * | * | | | | 0 | 92.6 | 0 | 0 | 0 | 0 | 0 | 0 | 108.9 | | |
| 2 | A | 47.6 | Very low | 48.7 | Very low | 103 Ų | 103 | 137.8 Ų | 137.8 | 85% | 0.851 | 78% | 0.779 | S | S | * | * | | | trans | -93.3 | 126 | 178.6 | 0 | 0 | 0 | 0 | 0 | 108.8 | | |
| 3 | R | 45.2 | Very low | 48.8 | Very low | 240 Ų | 240 | 132.2 Ų | 132.2 | 91% | 0.906 | 76% | 0.76 | S | S | * | * | | | trans | -64.5 | 139.8 | -168.6 | -63.5 | -178.4 | 124.2 | 170.2 | -3 | 111.4 | Q5 | R3-Q5 VanDerWaalsContact O-N 3.15Å; R3-Q5 PolarHBondContact O-N 3.31Å |
| 4 | H | 44.5 | Very low | 48.6 | Very low | 188 Ų | 188 | 132.8 Ų | 132.8 | 87% | 0.87 | 77% | 0.771 | S | S | * | * | | | trans | -55.5 | 111.2 | 179.2 | -63.8 | -120.9 | 0 | 0 | 0 | 110 | A6 | H4-A6 PolarHBondContact O-N 3.13Å; H4-A6 VanDerWaalsContact O-N 3.08Å; H4-A6 VanDerWaalsContact C-N 3.29Å |
| 5 | Q | 48.8 | Very low | 48.9 | Very low | 168 Ų | 168 | 129 Ų | 129 | 79% | 0.785 | 77% | 0.772 | S | S | * | * | | | trans | -74.4 | 94.5 | 158.1 | -75.4 | -174.5 | -3.5 | 0 | 0 | 106.1 | R3 F7 | R3-Q5 VanDerWaalsContact O-N 3.15Å; R3-Q5 PolarHBondContact O-N 3.31Å; Q5-F7 VanDerWaalsContact C-N 3.29Å; Q5-F7 PolarHBondContact O-N 3.14Å |
| 6 | A | 48.4 | Very low | 48.8 | Very low | 87 Ų | 87 | 131.1 Ų | 131.1 | 72% | 0.719 | 77% | 0.768 | S | S | * | * | | | trans | -57 | 99.7 | 168.7 | 0 | 0 | 0 | 0 | 0 | 107.5 | H4 Q8 | H4-A6 PolarHBondContact O-N 3.13Å; H4-A6 VanDerWaalsContact O-N 3.08Å; H4-A6 VanDerWaalsContact C-N 3.29Å; A6-Q8 PolarHBondContact O-N 3.12Å |
| 7 | F | 50.9 | Low | 48.8 | Very low | 122 Ų | 122 | 133.1 Ų | 133.1 | 54% | 0.535 | 77% | 0.769 | S | S | . | * | | | trans | -64.3 | 92.7 | 167.5 | -119.8 | -100.6 | 0 | 0 | 0 | 105.6 | Q5 T9 R20 | Q5-F7 VanDerWaalsContact C-N 3.29Å; Q5-F7 PolarHBondContact O-N 3.14Å; F7-T9 PolarHBondContact O-N 2.81Å; F7-R20 VanDerWaalsContact CE2-CZ 3.45Å |
| 8 | Q | 52.2 | Low | 49.2 | Very low | 188 Ų | 188 | 134.2 Ų | 134.2 | 88% | 0.879 | 77% | 0.77 | S | S | * | * | | | trans | -65.9 | 93 | 163.3 | -73.6 | -159.8 | 85 | 0 | 0 | 105.7 | A6 G10 | A6-Q8 PolarHBondContact O-N 3.12Å; Q8-G10 PolarHBondContact O-N 2.95Å |
| 9 | T | 50.9 | Low | 49.1 | Very low | 108 Ų | 108 | 135.5 Ų | 135.5 | 66% | 0.663 | 77% | 0.769 | S | S | * | * | | | trans | -64.2 | 82.5 | 162 | 50.3 | 0 | 0 | 0 | 0 | 106 | F7 H11 | F7-T9 PolarHBondContact O-N 2.81Å; T9-H11 VanDerWaalsContact O-N 3.1Å; T9-H11 PolarHBondContact O-N 3.1Å |
| 10 | G | 51.2 | Low | 49.1 | Very low | 57 Ų | 57 | 138.2 Ų | 138.2 | 59% | 0.588 | 77% | 0.766 | S | S | * | * | | | trans | -57.8 | 115.9 | 167.8 | 0 | 0 | 0 | 0 | 0 | 106.6 | Q8 A12 | Q8-G10 PolarHBondContact O-N 2.95Å; G10-A12 VanDerWaalsContact C-N 3.29Å; G10-A12 PolarHBondContact O-N 2.85Å |
| 11 | H | 49.1 | Very low | 49.2 | Very low | 190 Ų | 190 | 135.5 Ų | 135.5 | 88% | 0.88 | 76% | 0.761 | S | S | * | * | | | trans | -61.8 | 97 | 170.4 | -78.2 | 91.7 | 0 | 0 | 0 | 107.2 | T9 | T9-H11 VanDerWaalsContact O-N 3.1Å; T9-H11 PolarHBondContact O-N 3.1Å |
| 12 | A | 52.6 | Low | 49.4 | Very low | 45 Ų | 45 | 133.8 Ų | 133.8 | 37% | 0.372 | 74% | 0.737 | S | S | . | * | | | trans | -69.4 | 139.6 | 169.7 | 0 | 0 | 0 | 0 | 0 | 108.4 | G10 F16 L18 | G10-A12 VanDerWaalsContact C-N 3.29Å; G10-A12 PolarHBondContact O-N 2.85Å; A12-F16 WeakPolarHBondContact CB-O 3.15Å; A12-L18 HydrophobicContact CB-CD1 4.38Å; A12-L18 HydrophobicContact CB-CG 4.32Å |
| 13 | A | 49.3 | Very low | 49.6 | Very low | 65 Ų | 65 | 133 Ų | 133 | 54% | 0.537 | 73% | 0.731 | S | S | . | * | | | trans | -49.5 | 147.2 | -179.4 | 0 | 0 | 0 | 0 | 0 | 111.5 | G15 F16 | A13-G15 PolarHBondContact O-N 2.89Å; A13-F16 PolarHBondContact O-N 2.83Å; A13-F16 VanDerWaalsContact O-N 3.12Å |
| 14 | P | 45.9 | Very low | 49.7 | Very low | 141 Ų | 141 | 127.8 Ų | 127.8 | 92% | 0.916 | 73% | 0.728 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -55.7 | 113.2 | -178.3 | 21.5 | -31.1 | 0 | 0 | 0 | 109.8 | | |
| 15 | G | 53.3 | Low | 50.2 | Low | 76 Ų | 76 | 123.4 Ų | 123.4 | 78% | 0.784 | 73% | 0.725 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 123 | -11.4 | -178.3 | 0 | 0 | 0 | 0 | 0 | 115.8 | A13 | A13-G15 PolarHBondContact O-N 2.89Š|
| 16 | F | 47.8 | Very low | 50.4 | Low | 162 Ų | 162 | 120.2 Ų | 120.2 | 71% | 0.711 | 73% | 0.727 | S | S | * | * | | | trans | -121.3 | 113.6 | 175.4 | -66.3 | -88 | 0 | 0 | 0 | 110.8 | A12 A13 | A12-F16 WeakPolarHBondContact CB-O 3.15Å; A13-F16 PolarHBondContact O-N 2.83Å; A13-F16 VanDerWaalsContact O-N 3.12Å |
| 17 | Q | 49.3 | Very low | 50.5 | Low | 166 Ų | 166 | 121.4 Ų | 121.4 | 78% | 0.776 | 74% | 0.736 | S | S | * | * | | | trans | -92.7 | 116.4 | 168.3 | -69 | -168 | 93.9 | 0 | 0 | 108.7 | H19 | Q17-H19 VanDerWaalsContact O-N 3.11Å; Q17-H19 PolarHBondContact O-N 3.08Å |
| 18 | L | 54.8 | Low | 50.4 | Low | 153 Ų | 153 | 119.6 Ų | 119.6 | 80% | 0.801 | 75% | 0.752 | S | S | * | * | | | trans | -74.7 | 100.3 | 170.4 | -68.3 | 174.1 | 0 | 0 | 0 | 108.2 | A12 | A12-L18 HydrophobicContact CB-CD1 4.38Å; A12-L18 HydrophobicContact CB-CG 4.32Å |
| 19 | H | 48.4 | Very low | 50.3 | Low | 159 Ų | 159 | 113.2 Ų | 113.2 | 74% | 0.736 | 74% | 0.737 | S | S | * | * | | | trans | -73 | 129.1 | 169.5 | -72.9 | -70.1 | 0 | 0 | 0 | 109.4 | Q17 A21 | Q17-H19 VanDerWaalsContact O-N 3.11Å; Q17-H19 PolarHBondContact O-N 3.08Å; H19-A21 PolarHBondContact O-N 2.84Å |
| 20 | R | 48 | Very low | 50.1 | Low | 188 Ų | 188 | 114.7 Ų | 114.7 | 71% | 0.709 | 75% | 0.748 | S | S | * | * | | | trans | -63.6 | 108.5 | 176.2 | -168.6 | 178.5 | -176.6 | 168.3 | 2.5 | 108.2 | F7 | F7-R20 VanDerWaalsContact CE2-CZ 3.45Š|
| 21 | A | 52.1 | Low | 50.2 | Low | 82 Ų | 82 | 119.1 Ų | 119.1 | 68% | 0.678 | 76% | 0.758 | S | S | * | * | P | Polyproline II helix | trans | -60.2 | 129.5 | 168.9 | 0 | 0 | 0 | 0 | 0 | 108.1 | H19 A23 | H19-A21 PolarHBondContact O-N 2.84Å; A21-A23 PolarHBondContact O-N 3.15Å |
| 22 | P | 46.5 | Very low | 50.1 | Low | 122 Ų | 122 | 122 Ų | 122 | 79% | 0.792 | 76% | 0.761 | S | S | * | * | P | Polyproline II helix | trans | -60.4 | 134.8 | 173.8 | 24.1 | -30.1 | 0 | 0 | 0 | 108.6 | | |
| 23 | A | 51.6 | Low | 50.1 | Low | 86 Ų | 86 | 123.5 Ų | 123.5 | 71% | 0.711 | 78% | 0.78 | S | S | * | * | P | Polyproline II helix | trans | -58.3 | 138.8 | -179.3 | 0 | 0 | 0 | 0 | 0 | 110.1 | A21 A25 | A21-A23 PolarHBondContact O-N 3.15Å; A23-A25 PolarHBondContact O-N 3.13Å; A23-A25 VanDerWaalsContact O-N 3.11Å |
| 24 | P | 48.9 | Very low | 50 | Low | 130 Ų | 130 | 128.3 Ų | 128.3 | 84% | 0.844 | 79% | 0.792 | S | S | * | * | P | Polyproline II helix | trans | -61.4 | 120.5 | 172.8 | 24.8 | -30.4 | 0 | 0 | 0 | 108.3 | | |
| 25 | A | 53.8 | Low | 50.1 | Low | 97 Ų | 97 | 129.8 Ų | 129.8 | 80% | 0.802 | 79% | 0.791 | S | S | * | * | P | Polyproline II helix | trans | -67 | 144.7 | -172.7 | 0 | 0 | 0 | 0 | 0 | 111.7 | A23 | A23-A25 PolarHBondContact O-N 3.13Å; A23-A25 VanDerWaalsContact O-N 3.11Å |
| 26 | A | 52.5 | Low | 49.7 | Very low | 101 Ų | 101 | 131.9 Ų | 131.9 | 84% | 0.835 | 79% | 0.792 | S | S | * | * | P | Polyproline II helix | trans | -48 | 136.3 | -176.8 | 0 | 0 | 0 | 0 | 0 | 114 | G28 | A26-G28 PolarHBondContact O-N 3.03Š|
| 27 | A | 51.3 | Low | 49.7 | Very low | 111 Ų | 111 | 128.2 Ų | 128.2 | 92% | 0.917 | 79% | 0.792 | S | S | * | * | S | Bend | trans | -68.1 | 125.4 | 168.2 | 0 | 0 | 0 | 0 | 0 | 110.3 | | |
| 28 | G | 48.4 | Very low | 49.6 | Very low | 84 Ų | 84 | 125.6 Ų | 125.6 | 87% | 0.866 | 79% | 0.79 | S | S | * | * | | | trans | 147.8 | 58.5 | 167.7 | 0 | 0 | 0 | 0 | 0 | 116 | A26 | A26-G28 PolarHBondContact O-N 3.03Š|
| 29 | G | 50.8 | Low | 49.1 | Very low | 55 Ų | 55 | 124.5 Ų | 124.5 | 57% | 0.567 | 79% | 0.793 | S | S | * | * | S | Bend | trans | -173.8 | 149 | 170.4 | 0 | 0 | 0 | 0 | 0 | 110.8 | L31 | G29-L31 PolarHBondContact O-N 3.12Å; G29-L31 VanDerWaalsContact O-N 3.09Å |
| 30 | P | 46 | Very low | 48.9 | Very low | 138 Ų | 138 | 124.9 Ų | 124.9 | 90% | 0.896 | 80% | 0.795 | S | S | * | * | | | trans | -64.2 | 115.3 | -167 | 25.8 | -32.6 | 0 | 0 | 0 | 111.4 | R32 | P30-R32 PolarHBondContact O-N 3.11Š|
| 31 | L | 54.3 | Low | 48.9 | Very low | 150 Ų | 150 | 120.7 Ų | 120.7 | 79% | 0.785 | 79% | 0.792 | S | S | * | * | | | trans | -73 | 90 | 175.3 | -78.5 | 163.6 | 0 | 0 | 0 | 109.8 | G29 G33 | G29-L31 PolarHBondContact O-N 3.12Å; G29-L31 VanDerWaalsContact O-N 3.09Å; L31-G33 PolarHBondContact O-N 3.36Å |
| 32 | R | 45.8 | Very low | 48.7 | Very low | 252 Ų | 252 | 124.6 Ų | 124.6 | 95% | 0.951 | 80% | 0.796 | S | S | * | * | | | trans | -87.1 | 97.4 | 165.3 | -161.8 | 164.4 | 131.7 | -151.1 | -3.4 | 108.6 | P30 | P30-R32 PolarHBondContact O-N 3.11Š|
| 33 | G | 52.6 | Low | 48.7 | Very low | 75 Ų | 75 | 128.7 Ų | 128.7 | 77% | 0.773 | 80% | 0.802 | S | S | * | * | S | Bend | trans | 87.9 | 45.4 | 157.5 | 0 | 0 | 0 | 0 | 0 | 118.2 | L31 | L31-G33 PolarHBondContact O-N 3.36Š|
| 34 | Q | 48.2 | Very low | 48.5 | Very low | 166 Ų | 166 | 129.9 Ų | 129.9 | 78% | 0.776 | 81% | 0.805 | S | S | * | * | | | trans | -111.1 | 104.7 | 161.9 | -79 | -156.7 | 96.8 | 0 | 0 | 110.9 | C36 | Q34-C36 PolarHBondContact O-N 3.11Š|
| 35 | L | 47.2 | Very low | 48.6 | Very low | 172 Ų | 172 | 129 Ų | 129 | 90% | 0.901 | 80% | 0.801 | S | S | * | * | | | trans | -63.1 | 109.6 | 164.4 | -176.6 | 73.5 | 0 | 0 | 0 | 107.7 | A37 | L35-A37 PolarHBondContact O-N 3.38Š|
| 36 | C | 44.9 | Very low | 48.3 | Very low | 120 Ų | 120 | 127.4 Ų | 127.4 | 81% | 0.811 | 79% | 0.793 | S | S | * | * | P | Polyproline II helix | trans | -62.8 | 116.3 | 170.5 | -72.4 | 0 | 0 | 0 | 0 | 109.3 | Q34 | Q34-C36 PolarHBondContact O-N 3.11Š|
| 37 | A | 47.3 | Very low | 47.5 | Very low | 85 Ų | 85 | 130.4 Ų | 130.4 | 70% | 0.702 | 79% | 0.79 | S | S | * | * | P | Polyproline II helix | trans | -70 | 140.5 | 162.4 | 0 | 0 | 0 | 0 | 0 | 108.8 | L35 C39 | L35-A37 PolarHBondContact O-N 3.38Å; A37-C39 PolarHBondContact O-N 3.21Å |
| 38 | P | 47.3 | Very low | 47.4 | Very low | 112 Ų | 112 | 130.4 Ų | 130.4 | 73% | 0.727 | 78% | 0.781 | S | S | * | * | P | Polyproline II helix | trans | -66.1 | 129.2 | -174.5 | 25.8 | -31 | 0 | 0 | 0 | 110.4 | E40 | P38-E40 PolarHBondContact O-N 3.48Å; P38-E40 VanDerWaalsContact O-N 3.12Å |
| 39 | C | 44.2 | Very low | 47.5 | Very low | 129 Ų | 129 | 134.9 Ų | 134.9 | 87% | 0.872 | 78% | 0.781 | S | S | * | * | | | trans | -68.9 | 102 | 165.3 | -83.2 | 0 | 0 | 0 | 0 | 108.6 | A37 | A37-C39 PolarHBondContact O-N 3.21Š|
| 40 | E | 44.3 | Very low | 47.5 | Very low | 168 Ų | 168 | 143.7 Ų | 143.7 | 79% | 0.785 | 80% | 0.798 | S | S | * | * | | | trans | -73.3 | 127.5 | 165 | -75.7 | -69.9 | 108.7 | 0 | 0 | 109.1 | P38 | P38-E40 PolarHBondContact O-N 3.48Å; P38-E40 VanDerWaalsContact O-N 3.12Å |
| 41 | P | 49.7 | Very low | 47.4 | Very low | 99 Ų | 99 | 147.4 Ų | 147.4 | 64% | 0.643 | 80% | 0.799 | S | S | * | * | | | trans | -79.6 | 136.6 | -172.5 | 30.7 | -31.6 | 0 | 0 | 0 | 111.3 | K43 | P41-K43 PolarHBondContact O-N 3.23Å; P41-K43 VanDerWaalsContact O-N 3.13Å |
| 42 | E | 47.1 | Very low | 46.9 | Very low | 164 Ų | 164 | 148.6 Ų | 148.6 | 77% | 0.766 | 83% | 0.831 | S | S | * | * | | | | 51.6 | 54.8 | 128 | -154.6 | 165.1 | 88.7 | 0 | 0 | 116.6 | | |
| 43 | K | 46.5 | Very low | 47 | Very low | 208 Ų | 208 | 143.4 Ų | 143.4 | 90% | 0.904 | 83% | 0.825 | S | S | * | * | S | Bend | trans | -111.2 | 68.9 | 158.4 | -74.7 | -175.3 | -177.9 | 174.2 | 0 | 110.7 | P41 | P41-K43 PolarHBondContact O-N 3.23Å; P41-K43 VanDerWaalsContact O-N 3.13Å |
| 44 | S | 46.8 | Very low | 46.7 | Very low | 112 Ų | 112 | 147 Ų | 147 | 78% | 0.783 | 83% | 0.828 | S | S | * | * | | | trans | -169.6 | 43 | 141.5 | -145.7 | 0 | 0 | 0 | 0 | 111.9 | G46 | S44-G46 VanDerWaalsContact C-N 3.28Å; S44-G46 PolarHBondContact O-N 3.09Å; S44-G46 VanDerWaalsContact O-N 3.14Å |
| 45 | C | 50.8 | Low | 46.6 | Very low | 112 Ų | 112 | 145.9 Ų | 145.9 | 76% | 0.757 | 83% | 0.83 | S | S | * | * | S | Bend | trans | -78.1 | 88.6 | 157.9 | -69.8 | 0 | 0 | 0 | 0 | 107.4 | | |
| 46 | G | 47.7 | Very low | 46.5 | Very low | 62 Ų | 62 | 144.4 Ų | 144.4 | 64% | 0.639 | 83% | 0.826 | S | S | * | * | | | trans | 116.7 | 99.9 | 163.8 | 0 | 0 | 0 | 0 | 0 | 115.8 | S44 | S44-G46 VanDerWaalsContact C-N 3.28Å; S44-G46 PolarHBondContact O-N 3.09Å; S44-G46 VanDerWaalsContact O-N 3.14Å |
| 47 | Q | 36.4 | Very low | 46.6 | Very low | 164 Ų | 164 | 145.9 Ų | 145.9 | 77% | 0.766 | 83% | 0.827 | S | S | * | * | | | | 166.6 | 134.3 | 104.7 | -96.8 | -132.7 | 64.4 | 0 | 0 | 110.5 | M49 | Q47-M49 PolarHBondContact O-N 3.39Š|
| 48 | P | 49 | Very low | 46.6 | Very low | 112 Ų | 112 | 150 Ų | 150 | 73% | 0.727 | 84% | 0.836 | S | S | * | * | | | trans | -78.5 | 104 | 160 | 31.3 | -27.2 | 0 | 0 | 0 | 108.7 | R50 | P48-R50 PolarHBondContact O-N 3.04Å; P48-R50 VanDerWaalsContact O-N 3.13Å |
| 49 | M | 50.1 | Low | 46.5 | Very low | 178 Ų | 178 | 152.7 Ų | 152.7 | 88% | 0.877 | 84% | 0.843 | S | S | * | * | | | trans | -66.8 | 110.6 | 166.3 | -80.3 | -121.4 | -78.1 | 0 | 0 | 109 | Q47 | Q47-M49 PolarHBondContact O-N 3.39Š|
| 50 | R | 51.7 | Low | 46.7 | Very low | 240 Ų | 240 | 154.5 Ų | 154.5 | 91% | 0.906 | 84% | 0.841 | S | S | * | * | | | trans | -67.5 | 128.9 | 165.9 | -70 | -173.7 | 175.4 | -160.9 | -0.7 | 108.3 | P48 | P48-R50 PolarHBondContact O-N 3.04Å; P48-R50 VanDerWaalsContact O-N 3.13Å |
| 51 | K | 44.5 | Very low | 46.9 | Very low | 215 Ų | 215 | 153.4 Ų | 153.4 | 94% | 0.935 | 85% | 0.846 | S | S | * | * | | | trans | -65.9 | 131.1 | 169.2 | -78.1 | -176.9 | 174.3 | -176.1 | 0 | 109.6 | | |
| 52 | A | 42.9 | Very low | 46.7 | Very low | 175 Ų | 175 | 158.4 Ų | 158.4 | 100% | 1.446 | 86% | 0.864 | S | S | * | * | | | trans | -120.2 | 0 | 154.2 | 0 | 0 | 0 | 0 | 0 | 107.2 | | |