| 1 | M | 36 | Very low | 46.6 | Very low | 248 Ų | 248 | 161.6 Ų | 161.6 | 100% | 1.222 | 85% | 0.852 | S | S | * | * | | | | 0 | 139.4 | 0 | -139 | 71.6 | 170.1 | 0 | 0 | 107.8 | | |
| 2 | A | 41.3 | Very low | 47.3 | Very low | 95 Ų | 95 | 157.8 Ų | 157.8 | 79% | 0.785 | 84% | 0.839 | S | S | * | * | | | trans | -65.8 | 133.9 | -153 | 0 | 0 | 0 | 0 | 0 | 115.9 | E4 | A2-E4 PolarHBondContact O-N 3.31Š|
| 3 | A | 45.4 | Very low | 47.5 | Very low | 99 Ų | 99 | 149.8 Ų | 149.8 | 82% | 0.818 | 82% | 0.818 | S | S | * | * | | | trans | -73.3 | 112.6 | 160.7 | 0 | 0 | 0 | 0 | 0 | 107.8 | R5 | A3-R5 PolarHBondContact O-N 3.38Š|
| 4 | E | 44.2 | Very low | 47.8 | Very low | 185 Ų | 185 | 148.8 Ų | 148.8 | 86% | 0.864 | 82% | 0.823 | S | S | * | * | | | trans | -52.4 | 122.6 | 175.8 | -76.6 | 175.1 | 74.3 | 0 | 0 | 110.3 | A2 C6 | A2-E4 PolarHBondContact O-N 3.31Å; E4-C6 VanDerWaalsContact O-N 3.08Å; E4-C6 PolarHBondContact O-N 3.19Å |
| 5 | R | 45.3 | Very low | 48.4 | Very low | 235 Ų | 235 | 146.3 Ų | 146.3 | 89% | 0.887 | 81% | 0.813 | S | S | * | * | | | trans | -68.9 | 101.4 | 175.7 | -78.8 | 176.7 | 158.8 | 155.1 | -6 | 108.8 | A3 T7 | A3-R5 PolarHBondContact O-N 3.38Å; R5-T7 PolarHBondContact O-N 2.78Å; R5-T7 PolarHBondContact O-OG1 3.31Å |
| 6 | C | 44.9 | Very low | 48.5 | Very low | 112 Ų | 112 | 142.3 Ų | 142.3 | 76% | 0.757 | 80% | 0.804 | S | S | * | * | | | trans | -60 | 99.3 | 167.2 | -67.5 | 0 | 0 | 0 | 0 | 109.1 | E4 F8 | E4-C6 VanDerWaalsContact O-N 3.08Å; E4-C6 PolarHBondContact O-N 3.19Å; C6-F8 HydrophobicContact CB-CD2 4.45Å; C6-F8 HydrophobicContact CB-CE2 4.46Å; C6-F8 PolarHBondContact O-N 3.29Å |
| 7 | T | 53.9 | Low | 48.7 | Very low | 128 Ų | 128 | 145.1 Ų | 145.1 | 79% | 0.785 | 81% | 0.806 | S | S | * | * | | | trans | -85.9 | 99.2 | 174.5 | -47.6 | 0 | 0 | 0 | 0 | 107.4 | R5 A9 | R5-T7 PolarHBondContact O-N 2.78Å; R5-T7 PolarHBondContact O-OG1 3.31Å; T7-A9 PolarHBondContact O-N 3.43Å |
| 8 | F | 48.7 | Very low | 48.7 | Very low | 196 Ų | 196 | 147.4 Ų | 147.4 | 86% | 0.86 | 81% | 0.809 | S | S | * | * | | | trans | -78.3 | 97.8 | 170.9 | -91.7 | -91 | 0 | 0 | 0 | 108.8 | C6 Y10 | C6-F8 HydrophobicContact CB-CD2 4.45Å; C6-F8 HydrophobicContact CB-CE2 4.46Å; C6-F8 PolarHBondContact O-N 3.29Å; F8-Y10 PolarHBondContact O-N 3.1Å |
| 9 | A | 54.4 | Low | 48.8 | Very low | 87 Ų | 87 | 142.9 Ų | 142.9 | 72% | 0.719 | 80% | 0.8 | S | S | * | * | | | trans | -72 | 106 | 170.5 | 0 | 0 | 0 | 0 | 0 | 109.2 | T7 Q11 | T7-A9 PolarHBondContact O-N 3.43Å; A9-Q11 PolarHBondContact O-N 3.37Å |
| 10 | Y | 49.8 | Very low | 48.7 | Very low | 209 Ų | 209 | 146.3 Ų | 146.3 | 82% | 0.82 | 81% | 0.806 | S | S | * | * | | | trans | -84.7 | 95.8 | 170.6 | -162 | -106 | 0 | 0 | 0 | 108.7 | F8 V12 | F8-Y10 PolarHBondContact O-N 3.1Å; Y10-V12 HydrophobicContact CD1-CG1 3.56Å; Y10-V12 HydrophobicContact CE1-CG1 3.63Å; Y10-V12 PolarHBondContact O-N 3.47Å |
| 11 | Q | 48.1 | Very low | 48.7 | Very low | 184 Ų | 184 | 144.6 Ų | 144.6 | 86% | 0.86 | 81% | 0.805 | S | S | * | * | | | trans | -68.6 | 107.6 | 169.3 | -81.1 | -173.7 | 44.2 | 0 | 0 | 108.8 | A9 G13 | A9-Q11 PolarHBondContact O-N 3.37Å; Q11-G13 PolarHBondContact O-N 3.45Å |
| 12 | V | 55.8 | Low | 49.2 | Very low | 115 Ų | 115 | 138.1 Ų | 138.1 | 70% | 0.697 | 78% | 0.784 | S | S | * | * | | | trans | -83.2 | 109 | 166.5 | -71.7 | 0 | 0 | 0 | 0 | 108.9 | Y10 | Y10-V12 HydrophobicContact CD1-CG1 3.56Å; Y10-V12 HydrophobicContact CE1-CG1 3.63Å; Y10-V12 PolarHBondContact O-N 3.47Å |
| 13 | G | 49.2 | Very low | 49.8 | Very low | 55 Ų | 55 | 139 Ų | 139 | 57% | 0.567 | 78% | 0.781 | S | S | * | * | | | trans | -65.9 | 166.4 | 169 | 0 | 0 | 0 | 0 | 0 | 111.9 | Q11 V15 | Q11-G13 PolarHBondContact O-N 3.45Å; G13-V15 PolarHBondContact O-N 3.31Å; G13-V15 VanDerWaalsContact O-N 3.14Å |
| 14 | P | 51.5 | Low | 50.1 | Low | 135 Ų | 135 | 140.4 Ų | 140.4 | 88% | 0.877 | 78% | 0.78 | S | S | * | * | | | trans | -69.3 | 115.5 | -161.9 | 27.9 | -33.1 | 0 | 0 | 0 | 111.3 | A16 | P14-A16 PolarHBondContact O-N 3.42Š|
| 15 | V | 57.5 | Low | 50.2 | Low | 111 Ų | 111 | 139.3 Ų | 139.3 | 67% | 0.673 | 78% | 0.779 | S | S | * | * | | | trans | -69.2 | 114.7 | 170.5 | 170.6 | 0 | 0 | 0 | 0 | 108.3 | G13 F17 | G13-V15 PolarHBondContact O-N 3.31Å; G13-V15 VanDerWaalsContact O-N 3.14Å; V15-F17 HydrophobicContact CG1-CD2 4.45Å; V15-F17 HydrophobicContact CG1-CE2 4.25Å; V15-F17 WeakPolarHBondContact O-CD2 3.43Å; V15-F17 PolarHBondContact O-N 3.22Å |
| 16 | A | 49.3 | Very low | 50.7 | Low | 82 Ų | 82 | 132.9 Ų | 132.9 | 68% | 0.678 | 77% | 0.768 | S | S | * | * | | | trans | -70.5 | 106.1 | 173.8 | 0 | 0 | 0 | 0 | 0 | 109.9 | P14 H18 | P14-A16 PolarHBondContact O-N 3.42Å; A16-H18 PolarHBondContact O-N 3.23Å |
| 17 | F | 53 | Low | 51 | Low | 191 Ų | 191 | 135.2 Ų | 135.2 | 84% | 0.838 | 77% | 0.772 | S | S | * | * | | | trans | -76.1 | 105.7 | 169.8 | -76.8 | -93.1 | 0 | 0 | 0 | 109.3 | V15 G19 | V15-F17 HydrophobicContact CG1-CD2 4.45Å; V15-F17 HydrophobicContact CG1-CE2 4.25Å; V15-F17 WeakPolarHBondContact O-CD2 3.43Å; V15-F17 PolarHBondContact O-N 3.22Å; F17-G19 PolarHBondContact O-N 3.3Å |
| 18 | H | 47.7 | Very low | 50.6 | Low | 187 Ų | 187 | 136.3 Ų | 136.3 | 87% | 0.866 | 77% | 0.773 | S | S | * | * | | | trans | -79.4 | 106.9 | 168.3 | -93.9 | -86.7 | 0 | 0 | 0 | 110.3 | A16 | A16-H18 PolarHBondContact O-N 3.23Š|
| 19 | G | 51.1 | Low | 50.9 | Low | 61 Ų | 61 | 135.6 Ų | 135.6 | 63% | 0.629 | 77% | 0.772 | S | S | * | * | | | trans | 60.3 | 92.1 | 135.3 | 0 | 0 | 0 | 0 | 0 | 118.1 | F17 | F17-G19 PolarHBondContact O-N 3.3Š|
| 20 | F | 47.5 | Very low | 50.7 | Low | 211 Ų | 211 | 140 Ų | 140 | 93% | 0.925 | 78% | 0.778 | S | S | * | * | | | trans | -132.5 | 104.2 | 140.6 | -144.2 | -95.7 | 0 | 0 | 0 | 109.3 | S22 | F20-S22 PolarHBondContact O-N 3.26Š|
| 21 | S | 48.9 | Very low | 50.4 | Low | 111 Ų | 111 | 138 Ų | 138 | 78% | 0.776 | 78% | 0.776 | S | S | * | * | | | trans | -83.1 | 104.8 | -176.6 | -54.6 | 0 | 0 | 0 | 0 | 110.9 | | |
| 22 | S | 45.6 | Very low | 50.6 | Low | 111 Ų | 111 | 134.4 Ų | 134.4 | 78% | 0.776 | 78% | 0.777 | S | S | * | * | | | trans | 61.2 | 162.3 | 141.7 | -74.4 | 0 | 0 | 0 | 0 | 121.7 | F20 | F20-S22 PolarHBondContact O-N 3.26Š|
| 23 | P | 53 | Low | 50.1 | Low | 114 Ų | 114 | 137.4 Ų | 137.4 | 74% | 0.74 | 78% | 0.784 | S | S | * | * | | | cis | -124.1 | 160.3 | -3.8 | 28.6 | -7.3 | 0 | 0 | 0 | 115.1 | | |
| 24 | T | 52.1 | Low | 50.1 | Low | 128 Ų | 128 | 138 Ų | 138 | 79% | 0.785 | 79% | 0.79 | S | S | * | * | | | trans | -43.7 | 143 | 170 | 45.3 | 0 | 0 | 0 | 0 | 116.2 | | |
| 25 | L | 46.4 | Very low | 50 | Low | 162 Ų | 162 | 141.7 Ų | 141.7 | 85% | 0.848 | 79% | 0.793 | S | S | * | * | | | | -171.4 | 159.5 | 108.1 | -91.2 | 171.4 | 0 | 0 | 0 | 110.2 | | |
| 26 | P | 56 | Low | 49.7 | Very low | 100 Ų | 100 | 141.4 Ų | 141.4 | 65% | 0.649 | 80% | 0.795 | S | S | * | * | | | trans | -118.9 | -177.7 | -134 | 36.9 | -19.9 | 0 | 0 | 0 | 114.4 | | |
| 27 | L | 51.4 | Low | 49.9 | Very low | 161 Ų | 161 | 141.3 Ų | 141.3 | 84% | 0.843 | 79% | 0.79 | S | S | * | * | | | trans | 86.9 | 95.4 | 170.9 | -48.3 | 174.1 | 0 | 0 | 0 | 114.8 | | |
| 28 | D | 45.3 | Very low | 49.9 | Very low | 152 Ų | 152 | 135.2 Ų | 135.2 | 81% | 0.813 | 78% | 0.78 | S | S | * | * | | | | -164.7 | 143.5 | 94.6 | -134.5 | -87.9 | 0 | 0 | 0 | 110 | | |
| 29 | H | 54.7 | Low | 50.2 | Low | 180 Ų | 180 | 133.2 Ų | 133.2 | 83% | 0.833 | 77% | 0.77 | S | S | * | * | | | trans | -97.3 | 98.1 | -176.3 | -176.1 | 77 | 0 | 0 | 0 | 108.2 | | |
| 30 | E | 50.3 | Low | 50.2 | Low | 181 Ų | 181 | 137.1 Ų | 137.1 | 85% | 0.846 | 77% | 0.771 | S | S | * | * | | | trans | -132.7 | 104.1 | 159.6 | -76 | -157.6 | 100.1 | 0 | 0 | 110.1 | | |
| 31 | E | 44 | Very low | 50.5 | Low | 166 Ų | 166 | 132.9 Ų | 132.9 | 78% | 0.776 | 76% | 0.758 | S | S | * | * | | | trans | 39 | 102.3 | 147 | -154.9 | 144.5 | 86.7 | 0 | 0 | 117.8 | E33 | E31-E33 VanDerWaalsContact C-N 3.29Å; E31-E33 PolarHBondContact O-N 2.8Å |
| 32 | A | 52.1 | Low | 50.6 | Low | 108 Ų | 108 | 134.5 Ų | 134.5 | 89% | 0.893 | 75% | 0.753 | S | S | * | * | | | trans | -68 | 84.8 | 163.9 | 0 | 0 | 0 | 0 | 0 | 110.4 | G34 | A32-G34 PolarHBondContact O-N 3.01Š|
| 33 | E | 45.4 | Very low | 51.1 | Low | 178 Ų | 178 | 138.3 Ų | 138.3 | 83% | 0.832 | 75% | 0.75 | S | S | * | * | | | trans | -70.9 | 87.3 | 157.8 | -97.2 | -156 | 98.3 | 0 | 0 | 108.7 | E31 K35 | E31-E33 VanDerWaalsContact C-N 3.29Å; E31-E33 PolarHBondContact O-N 2.8Å; E33-K35 PolarHBondContact O-N 2.94Å |
| 34 | G | 49.4 | Very low | 51.3 | Low | 68 Ų | 68 | 139.5 Ų | 139.5 | 70% | 0.701 | 74% | 0.744 | S | S | * | * | | | trans | -57 | 106.6 | 170 | 0 | 0 | 0 | 0 | 0 | 110.5 | A32 S36 | A32-G34 PolarHBondContact O-N 3.01Å; G34-S36 PolarHBondContact O-N 3.14Å |
| 35 | K | 50.4 | Low | 51.5 | Low | 213 Ų | 213 | 139.2 Ų | 139.2 | 93% | 0.926 | 74% | 0.737 | S | S | * | * | | | trans | -66.5 | 76.2 | 157.1 | -90.5 | 172.6 | 173.3 | 164.6 | 0 | 108.9 | E33 S37 | E33-K35 PolarHBondContact O-N 2.94Å; K35-S37 PolarHBondContact O-N 3.32Å |
| 36 | S | 49.6 | Very low | 51.8 | Low | 104 Ų | 104 | 138.7 Ų | 138.7 | 73% | 0.727 | 73% | 0.728 | S | S | * | * | | | trans | -73.6 | 109 | 166.5 | -172.8 | 0 | 0 | 0 | 0 | 107.8 | G34 G38 | G34-S36 PolarHBondContact O-N 3.14Å; S36-G38 PolarHBondContact O-N 3.25Å |
| 37 | S | 53.3 | Low | 51.8 | Low | 81 Ų | 81 | 135.5 Ų | 135.5 | 57% | 0.566 | 71% | 0.713 | S | S | * | * | | | trans | -56.7 | 123.6 | 179.8 | 58.3 | 0 | 0 | 0 | 0 | 110.8 | K35 F39 H40 | K35-S37 PolarHBondContact O-N 3.32Å; S37-F39 PolarHBondContact O-N 3.46Å; S37-H40 PolarHBondContact O-N 3.48Å |
| 38 | G | 52.9 | Low | 51.9 | Low | 62 Ų | 62 | 133 Ų | 133 | 64% | 0.639 | 70% | 0.698 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -58.4 | 4.1 | 177.2 | 0 | 0 | 0 | 0 | 0 | 116.2 | S36 | S36-G38 PolarHBondContact O-N 3.25Š|
| 39 | F | 53.9 | Low | 52 | Low | 145 Ų | 145 | 133.7 Ų | 133.7 | 64% | 0.636 | 70% | 0.696 | S | S | * | * | H | α-helix | trans | -72.3 | -28.9 | 171.3 | -168.8 | -103.9 | 0 | 0 | 0 | 112.9 | S37 W43 | S37-F39 PolarHBondContact O-N 3.46Å; F39-W43 HydrophobicContact CE1-CE3 4.37Å; F39-W43 HydrophobicContact CZ-CE3 4.31Å; F39-W43 HydrophobicContact CZ-CZ3 4.27Å |
| 40 | H | 52 | Low | 51.8 | Low | 144 Ų | 144 | 132.7 Ų | 132.7 | 67% | 0.667 | 69% | 0.692 | S | S | * | * | H | α-helix | trans | -76.6 | -30.8 | -174.5 | -157.5 | 71.2 | 0 | 0 | 0 | 113.4 | S37 | S37-H40 PolarHBondContact O-N 3.48Å |
| 41 | L | 53.3 | Low | 51.8 | Low | 122 Ų | 122 | 132.2 Ų | 132.2 | 64% | 0.639 | 69% | 0.686 | S | S | * | * | H | α-helix | trans | -76.5 | -31.3 | -178.4 | -67.1 | 172.1 | 0 | 0 | 0 | 113 | F44 L45 | L41-F44 PolarHBondContact O-N 2.89Å; L41-L45 WeakPolarHBondContact O-CG 3.47Å; L41-L45 PolarHBondContact O-N 3.48Å |
| 42 | Q | 51.4 | Low | 52 | Low | 145 Ų | 145 | 129.7 Ų | 129.7 | 68% | 0.678 | 69% | 0.686 | S | S | * | * | H | α-helix | trans | -69.6 | -34.6 | -179.2 | -171.5 | 172 | 77.7 | 0 | 0 | 112.3 | K46 | Q42-K46 PolarHBondContact O-N 3.23Å |
| 43 | W | 55.9 | Low | 51.6 | Low | 191 Ų | 191 | 135.8 Ų | 135.8 | 72% | 0.723 | 70% | 0.702 | S | S | * | * | H | α-helix | trans | -71.1 | -37.9 | 175.9 | -152 | -62 | 0 | 0 | 0 | 112 | F39 K46 G47 | F39-W43 HydrophobicContact CE1-CE3 4.37Å; F39-W43 HydrophobicContact CZ-CE3 4.31Å; F39-W43 HydrophobicContact CZ-CZ3 4.27Å; W43-K46 PolarHBondContact O-N 3.3Å; W43-G47 PolarHBondContact O-N 3.08Å; W43-G47 VanDerWaalsContact O-N 3.1Å |
| 44 | F | 57.5 | Low | 51.9 | Low | 138 Ų | 138 | 133.7 Ų | 133.7 | 61% | 0.605 | 70% | 0.696 | S | S | * | * | H | α-helix | trans | -65.6 | -43.2 | -179.7 | -168.5 | -93.6 | 0 | 0 | 0 | 112.2 | L41 G47 Q48 | L41-F44 PolarHBondContact O-N 2.89Å; F44-G47 PolarHBondContact O-N 2.89Å; F44-Q48 HydrophobicContact CE1-CG 4.41Å; F44-Q48 PolarHBondContact O-N 3.33Å |
| 45 | L | 56 | Low | 52 | Low | 123 Ų | 123 | 137.1 Ų | 137.1 | 64% | 0.644 | 70% | 0.695 | S | S | * | * | H | α-helix | trans | -67.2 | -38.8 | 177.9 | -66.6 | 173 | 0 | 0 | 0 | 112.1 | L41 G47 Q48 | L41-L45 WeakPolarHBondContact O-CG 3.47Å; L41-L45 PolarHBondContact O-N 3.48Å; L45-G47 VanDerWaalsContact C-N 3.34Å; L45-G47 PolarHBondContact O-N 3.47Å; L45-Q48 PolarHBondContact O-N 3.19Å |
| 46 | K | 53.9 | Low | 52.1 | Low | 151 Ų | 151 | 132.9 Ų | 132.9 | 66% | 0.657 | 68% | 0.683 | S | S | * | * | H | α-helix | trans | -65.8 | -35.4 | 177.4 | -168.6 | 165.3 | -177.5 | 173.5 | 0 | 112.8 | Q42 W43 Q48 E49 | Q42-K46 PolarHBondContact O-N 3.23Å; W43-K46 PolarHBondContact O-N 3.3Å; K46-Q48 VanDerWaalsContact C-N 3.27Å; K46-Q48 PolarHBondContact O-N 3.34Å; K46-E49 PolarHBondContact O-N 3.2Å |
| 47 | G | 55 | Low | 52.2 | Low | 33 Ų | 33 | 134.6 Ų | 134.6 | 34% | 0.34 | 68% | 0.68 | S | S | . | * | H | α-helix | trans | -72.7 | -12.9 | 176.5 | 0 | 0 | 0 | 0 | 0 | 115.3 | W43 F44 L45 | W43-G47 PolarHBondContact O-N 3.08Å; W43-G47 VanDerWaalsContact O-N 3.1Å; F44-G47 PolarHBondContact O-N 2.89Å; L45-G47 VanDerWaalsContact C-N 3.34Å; L45-G47 PolarHBondContact O-N 3.47Å |
| 48 | Q | 53.3 | Low | 52.2 | Low | 109 Ų | 109 | 137.9 Ų | 137.9 | 51% | 0.509 | 69% | 0.687 | S | S | . | * | H | α-helix | trans | -87.9 | -28.2 | 175.7 | -69.5 | -71.1 | -48.1 | 0 | 0 | 112.3 | F44 L45 K46 K51 | F44-Q48 HydrophobicContact CE1-CG 4.41Å; F44-Q48 PolarHBondContact O-N 3.33Å; L45-Q48 PolarHBondContact O-N 3.19Å; K46-Q48 VanDerWaalsContact C-N 3.27Å; K46-Q48 PolarHBondContact O-N 3.34Å; Q48-K51 PolarHBondContact O-N 3.25Å |
| 49 | E | 48.4 | Very low | 52.1 | Low | 166 Ų | 166 | 143 Ų | 143 | 78% | 0.776 | 69% | 0.69 | S | S | * | * | H | α-helix | trans | -71.1 | -33.9 | 179.8 | -158.4 | 172.4 | 102.8 | 0 | 0 | 112 | K46 K51 | K46-E49 PolarHBondContact O-N 3.2Å; E49-K51 VanDerWaalsContact C-N 3.27Å; E49-K51 PolarHBondContact O-N 3.35Å |
| 50 | E | 50.6 | Low | 52 | Low | 159 Ų | 159 | 142.9 Ų | 142.9 | 74% | 0.743 | 69% | 0.694 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77.4 | -4.6 | 179.1 | -69.7 | -175.6 | 92 | 0 | 0 | 114.6 | | |
| 51 | K | 49.8 | Very low | 52 | Low | 170 Ų | 170 | 142.8 Ų | 142.8 | 74% | 0.739 | 70% | 0.696 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -105.2 | 3.8 | 177.9 | -75.5 | -174.1 | 177.8 | -177.6 | 0 | 114.4 | Q48 E49 | Q48-K51 PolarHBondContact O-N 3.25Å; E49-K51 VanDerWaalsContact C-N 3.27Å; E49-K51 PolarHBondContact O-N 3.35Å |
| 52 | C | 47.6 | Very low | 51.9 | Low | 113 Ų | 113 | 144.5 Ų | 144.5 | 76% | 0.764 | 70% | 0.701 | S | S | * | * | | | trans | -107.3 | 40.8 | 175.3 | -73.8 | 0 | 0 | 0 | 0 | 112.5 | | |
| 53 | L | 43.3 | Very low | 51.9 | Low | 236 Ų | 236 | 144.5 Ų | 144.5 | 100% | 1.236 | 70% | 0.703 | S | S | * | * | | | trans | -120 | 0 | 156.7 | -81.9 | 169 | 0 | 0 | 0 | 109.1 | | |