| 1 | E | 36.7 | Very low | 54.8 | Low | 254 Ų | 254 | 154.5 Ų | 154.5 | 100% | 1.187 | 86% | 0.863 | S | S | * | * | | | | 0 | 155.9 | 0 | -68.8 | -179.6 | 148.7 | 0 | 0 | 109.8 | | |
| 2 | V | 47.2 | Very low | 54.6 | Low | 128 Ų | 128 | 150.9 Ų | 150.9 | 78% | 0.776 | 85% | 0.851 | S | S | * | * | | | trans | -72.5 | 142.3 | -160.3 | 161.2 | 0 | 0 | 0 | 0 | 114.3 | | |
| 3 | S | 48.5 | Very low | 55.4 | Low | 123 Ų | 123 | 150.2 Ų | 150.2 | 86% | 0.86 | 84% | 0.844 | S | S | * | * | | | trans | -141.2 | 102.2 | 141.7 | 59.4 | 0 | 0 | 0 | 0 | 111.7 | | |
| 4 | T | 61.4 | Low | 55.5 | Low | 130 Ų | 130 | 153 Ų | 153 | 80% | 0.798 | 84% | 0.843 | S | S | * | * | | | trans | -67 | 133.5 | 164.1 | 10.1 | 0 | 0 | 0 | 0 | 110.6 | | |
| 5 | L | 51.5 | Low | 55.4 | Low | 176 Ų | 176 | 149.9 Ų | 149.9 | 92% | 0.921 | 83% | 0.834 | S | S | * | * | | | trans | -144.9 | 104.9 | 159.7 | -169.3 | 58.6 | 0 | 0 | 0 | 112.6 | | |
| 6 | G | 45.4 | Very low | 55.2 | Low | 71 Ų | 71 | 148.3 Ų | 148.3 | 73% | 0.732 | 83% | 0.829 | S | S | * | * | | | trans | 68.1 | 97.9 | 141.5 | 0 | 0 | 0 | 0 | 0 | 119.6 | | |
| 7 | K | 59.9 | Low | 55.5 | Low | 209 Ų | 209 | 145.1 Ų | 145.1 | 91% | 0.909 | 82% | 0.819 | S | S | * | * | | | trans | -96.6 | 109.7 | 157.9 | -64.3 | -132.2 | 178.9 | -169.7 | 0 | 109.7 | | |
| 8 | A | 65.2 | Low | 55.5 | Low | 95 Ų | 95 | 147.6 Ų | 147.6 | 79% | 0.785 | 82% | 0.823 | S | S | * | * | | | trans | -66.4 | 128.9 | 170 | 0 | 0 | 0 | 0 | 0 | 109.8 | T10 | A8-T10 PolarHBondContact O-N 3.45Š|
| 9 | K | 61.4 | Low | 55.5 | Low | 214 Ų | 214 | 144.5 Ų | 144.5 | 93% | 0.93 | 81% | 0.811 | S | S | * | * | | | trans | -77.8 | 112.3 | 176.6 | -69.7 | -179.4 | 174 | 178.8 | 0 | 108.8 | | |
| 10 | T | 60.9 | Low | 55.7 | Low | 133 Ų | 133 | 142.5 Ų | 142.5 | 82% | 0.816 | 81% | 0.814 | S | S | * | * | P | Polyproline II helix | trans | -98 | 128.8 | 168.6 | -58.6 | 0 | 0 | 0 | 0 | 108.6 | A8 | A8-T10 PolarHBondContact O-N 3.45Š|
| 11 | E | 64.2 | Low | 55.9 | Low | 167 Ų | 167 | 140.7 Ų | 140.7 | 78% | 0.78 | 82% | 0.816 | S | S | * | * | P | Polyproline II helix | trans | -69.9 | 138.9 | -177.5 | -169.3 | 173.6 | 177.9 | 0 | 0 | 111.2 | N13 | E11-N13 PolarHBondContact O-N 3.1Š|
| 12 | P | 52.8 | Low | 56.7 | Low | 111 Ų | 111 | 137.6 Ų | 137.6 | 72% | 0.721 | 80% | 0.799 | S | S | * | * | P | Polyproline II helix | trans | -70 | 117.5 | -179.2 | -12.4 | 27 | 0 | 0 | 0 | 110.7 | K14 | P12-K14 PolarHBondContact O-N 3.3Š|
| 13 | N | 64.8 | Low | 57.2 | Low | 141 Ų | 141 | 138.7 Ų | 138.7 | 75% | 0.754 | 80% | 0.796 | S | S | * | * | | | trans | -43.6 | 118.5 | 166.6 | 164.9 | -19 | 0 | 0 | 0 | 110.4 | E11 C15 | E11-N13 PolarHBondContact O-N 3.1Å; N13-C15 VanDerWaalsContact C-N 3.33Å; N13-C15 PolarHBondContact O-N 3.11Å; N13-C15 VanDerWaalsContact O-N 3.11Å; N13-C15 PolarHBondContact OD1-N 3.14Å |
| 14 | K | 57.4 | Low | 57.4 | Low | 190 Ų | 190 | 139.2 Ų | 139.2 | 83% | 0.826 | 79% | 0.789 | S | S | * | * | | | trans | -80.9 | 77 | 174.1 | -66.3 | -79.6 | -161.1 | 177.1 | 0 | 109.7 | P12 V16 | P12-K14 PolarHBondContact O-N 3.3Å; K14-V16 PolarHBondContact O-N 3.14Å |
| 15 | C | 53.4 | Low | 56.8 | Low | 106 Ų | 106 | 138.3 Ų | 138.3 | 72% | 0.716 | 79% | 0.785 | S | S | * | * | | | trans | -80.2 | 108.9 | 170.4 | -167 | 0 | 0 | 0 | 0 | 109.1 | N13 S17 | N13-C15 VanDerWaalsContact C-N 3.33Å; N13-C15 PolarHBondContact O-N 3.11Å; N13-C15 VanDerWaalsContact O-N 3.11Å; N13-C15 PolarHBondContact OD1-N 3.14Å; C15-S17 PolarHBondContact O-N 2.75Å |
| 16 | V | 52.1 | Low | 57.3 | Low | 125 Ų | 125 | 138.6 Ų | 138.6 | 76% | 0.758 | 78% | 0.779 | S | S | * | * | | | trans | -85.5 | 104.7 | 176.8 | 177.4 | 0 | 0 | 0 | 0 | 108.3 | K14 | K14-V16 PolarHBondContact O-N 3.14Š|
| 17 | S | 60.8 | Low | 57.6 | Low | 94 Ų | 94 | 138.4 Ų | 138.4 | 66% | 0.657 | 78% | 0.777 | S | S | * | * | | | trans | -84.7 | 114.5 | 172.9 | 65.8 | 0 | 0 | 0 | 0 | 110.2 | C15 C19 | C15-S17 PolarHBondContact O-N 2.75Å; S17-C19 PolarHBondContact O-N 3.32Å; S17-C19 VanDerWaalsContact O-N 3.13Å |
| 18 | Q | 56.1 | Low | 57.5 | Low | 190 Ų | 190 | 136.3 Ų | 136.3 | 89% | 0.888 | 78% | 0.775 | S | S | * | * | | | trans | -77.7 | 92.1 | 168.2 | -67.7 | 179.6 | 20.9 | 0 | 0 | 108.9 | | |
| 19 | C | 54.3 | Low | 56.8 | Low | 89 Ų | 89 | 139.7 Ų | 139.7 | 60% | 0.601 | 78% | 0.778 | S | S | * | * | | | trans | -85.5 | 107.9 | 172.1 | -66.4 | 0 | 0 | 0 | 0 | 109.1 | S17 | S17-C19 PolarHBondContact O-N 3.32Å; S17-C19 VanDerWaalsContact O-N 3.13Å |
| 20 | A | 61 | Low | 56.6 | Low | 104 Ų | 104 | 137.8 Ų | 137.8 | 86% | 0.86 | 77% | 0.772 | S | S | * | * | | | trans | -77 | 122.9 | 166.7 | 0 | 0 | 0 | 0 | 0 | 109.1 | | |
| 21 | A | 59.9 | Low | 55.8 | Low | 104 Ų | 104 | 135 Ų | 135 | 86% | 0.86 | 77% | 0.77 | S | S | * | * | | | trans | -79.5 | 122 | 177.4 | 0 | 0 | 0 | 0 | 0 | 109.9 | | |
| 22 | F | 53.1 | Low | 55.1 | Low | 190 Ų | 190 | 132.5 Ų | 132.5 | 83% | 0.833 | 77% | 0.769 | S | S | * | * | | | trans | -90.9 | 110.4 | 165.9 | -165.6 | -96.5 | 0 | 0 | 0 | 108.1 | | |
| 23 | E | 56.3 | Low | 54.8 | Low | 150 Ų | 150 | 131.7 Ų | 131.7 | 70% | 0.701 | 77% | 0.767 | S | S | * | * | | | trans | -71.6 | 132 | 175.2 | -173.9 | 170.8 | -168.7 | 0 | 0 | 109.6 | P25 | E23-P25 WeakPolarHBondContact O-CD 3.25Š|
| 24 | N | 54 | Low | 54 | Low | 134 Ų | 134 | 134.5 Ų | 134.5 | 72% | 0.717 | 77% | 0.772 | S | S | * | * | | | trans | -64.3 | 123.9 | 172.2 | -94.3 | -57.1 | 0 | 0 | 0 | 109 | K26 | N24-K26 PolarHBondContact O-N 3.24Š|
| 25 | P | 48.8 | Very low | 53.5 | Low | 112 Ų | 112 | 132 Ų | 132 | 73% | 0.727 | 77% | 0.768 | S | S | * | * | | | trans | -65 | 102.7 | 175.4 | 25.4 | -30.8 | 0 | 0 | 0 | 108.6 | E23 G27 | E23-P25 WeakPolarHBondContact O-CD 3.25Å; P25-G27 PolarHBondContact O-N 2.86Å |
| 26 | K | 62 | Low | 52.9 | Low | 182 Ų | 182 | 134 Ų | 134 | 79% | 0.791 | 77% | 0.771 | S | S | * | * | | | trans | -63.8 | 121 | 172.5 | -72.8 | 169.8 | -176.7 | 159.7 | 0 | 107.3 | N24 L28 | N24-K26 PolarHBondContact O-N 3.24Å; K26-L28 PolarHBondContact O-N 2.96Å |
| 27 | G | 51.1 | Low | 52.8 | Low | 67 Ų | 67 | 138.1 Ų | 138.1 | 69% | 0.691 | 77% | 0.773 | S | S | * | * | | | trans | -48.3 | 127 | -174.9 | 0 | 0 | 0 | 0 | 0 | 113.5 | P25 | P25-G27 PolarHBondContact O-N 2.86Š|
| 28 | L | 58.3 | Low | 52.2 | Low | 164 Ų | 164 | 140.1 Ų | 140.1 | 86% | 0.859 | 78% | 0.777 | S | S | * | * | | | trans | 28.5 | 102.4 | 133 | -148.9 | 103.6 | 0 | 0 | 0 | 116.2 | K26 | K26-L28 PolarHBondContact O-N 2.96Š|
| 29 | I | 49.9 | Very low | 51.8 | Low | 166 Ų | 166 | 138.4 Ų | 138.4 | 85% | 0.851 | 77% | 0.774 | S | S | * | * | | | trans | -126.4 | 113.9 | 150.3 | -52.9 | -175.9 | 0 | 0 | 0 | 108.3 | G31 | I29-G31 PolarHBondContact O-N 2.72Å; I29-G31 VanDerWaalsContact O-N 3.11Å |
| 30 | H | 57.7 | Low | 51.9 | Low | 174 Ų | 174 | 141.1 Ų | 141.1 | 81% | 0.806 | 79% | 0.788 | S | S | * | * | | | trans | -66.7 | 99.4 | 174 | -146.9 | -72.4 | 0 | 0 | 0 | 108.7 | | |
| 31 | G | 45 | Very low | 51.3 | Low | 75 Ų | 75 | 145.3 Ų | 145.3 | 77% | 0.773 | 79% | 0.789 | S | S | * | * | | | trans | -104.4 | 86.8 | 170.8 | 0 | 0 | 0 | 0 | 0 | 110.1 | I29 | I29-G31 PolarHBondContact O-N 2.72Å; I29-G31 VanDerWaalsContact O-N 3.11Å |
| 32 | C | 48 | Very low | 50.8 | Low | 114 Ų | 114 | 143.4 Ų | 143.4 | 77% | 0.77 | 78% | 0.78 | S | S | * | * | | | trans | -72.2 | 131.9 | 170.1 | 178.8 | 0 | 0 | 0 | 0 | 109.7 | | |
| 33 | S | 46.1 | Very low | 50.6 | Low | 95 Ų | 95 | 143 Ų | 143 | 66% | 0.664 | 78% | 0.778 | S | S | * | * | | | | 173.5 | 118.3 | 126.7 | 175 | 0 | 0 | 0 | 0 | 114.4 | | |
| 34 | K | 49.5 | Very low | 50.6 | Low | 200 Ų | 200 | 144.9 Ų | 144.9 | 87% | 0.87 | 78% | 0.784 | S | S | * | * | | | trans | 52.1 | 134.1 | 144 | -71.8 | 176.8 | 173.9 | 176.5 | 0 | 118.8 | | |
| 35 | D | 46.2 | Very low | 50.8 | Low | 136 Ų | 136 | 146.5 Ų | 146.5 | 73% | 0.727 | 78% | 0.782 | S | S | * | * | | | cis | -162.7 | 118 | 25.7 | 169.4 | 27 | 0 | 0 | 0 | 107.6 | R37 | D35-R37 PolarHBondContact OD1-N 3.13Š|
| 36 | N | 41.4 | Very low | 51.2 | Low | 149 Ų | 149 | 146.5 Ų | 146.5 | 80% | 0.797 | 78% | 0.781 | S | S | * | * | | | trans | -142 | 113.2 | 137 | 62.4 | 13.7 | 0 | 0 | 0 | 107.8 | N38 | N36-N38 PolarHBondContact O-N 3.48Å; N36-N38 VanDerWaalsContact O-N 3.1Å |
| 37 | R | 48.8 | Very low | 51.1 | Low | 212 Ų | 212 | 146.3 Ų | 146.3 | 80% | 0.8 | 79% | 0.788 | S | S | * | * | | | trans | -39.5 | 118.9 | 150.8 | -68.5 | 168.5 | 164.6 | -176.5 | -6 | 107.3 | D35 | D35-R37 PolarHBondContact OD1-N 3.13Š|
| 38 | N | 49.6 | Very low | 51.3 | Low | 136 Ų | 136 | 146.2 Ų | 146.2 | 73% | 0.727 | 79% | 0.787 | S | S | * | * | | | | 176.3 | 122.5 | 129.8 | -75.3 | -21.9 | 0 | 0 | 0 | 109.3 | N36 | N36-N38 PolarHBondContact O-N 3.48Å; N36-N38 VanDerWaalsContact O-N 3.1Å |
| 39 | D | 46.8 | Very low | 51.3 | Low | 154 Ų | 154 | 145.5 Ų | 145.5 | 82% | 0.824 | 78% | 0.779 | S | S | * | * | | | trans | 82.5 | 106.6 | 146.9 | -49.2 | -30.4 | 0 | 0 | 0 | 119.5 | E41 | D39-E41 PolarHBondContact O-N 3.33Š|
| 40 | T | 55.6 | Low | 51.7 | Low | 146 Ų | 146 | 145.5 Ų | 145.5 | 90% | 0.896 | 78% | 0.775 | S | S | * | * | | | trans | -66.1 | 104.8 | 168.7 | -62.5 | 0 | 0 | 0 | 0 | 109.3 | | |
| 41 | E | 49.2 | Very low | 51.7 | Low | 191 Ų | 191 | 141.1 Ų | 141.1 | 89% | 0.893 | 76% | 0.761 | S | S | * | * | | | trans | -143.8 | 106 | 147.5 | -136.5 | 170.7 | -160.9 | 0 | 0 | 108.6 | D39 F43 | D39-E41 PolarHBondContact O-N 3.33Å; E41-F43 PolarHBondContact O-N 3.17Å; E41-F43 VanDerWaalsContact O-N 3.14Å |
| 42 | G | 49.2 | Very low | 52.4 | Low | 65 Ų | 65 | 143.7 Ų | 143.7 | 67% | 0.67 | 76% | 0.757 | S | S | * | * | | | trans | -60.6 | 116.5 | -173.8 | 0 | 0 | 0 | 0 | 0 | 110.4 | K44 | G42-K44 PolarHBondContact O-N 3.35Š|
| 43 | F | 48.3 | Very low | 53 | Low | 180 Ų | 180 | 145.4 Ų | 145.4 | 79% | 0.789 | 75% | 0.753 | S | S | * | * | | | trans | -66.4 | 80.2 | 170.3 | -153.2 | -118.6 | 0 | 0 | 0 | 109.3 | E41 Y45 | E41-F43 PolarHBondContact O-N 3.17Å; E41-F43 VanDerWaalsContact O-N 3.14Å; F43-Y45 VanDerWaalsContact C-N 3.28Å; F43-Y45 AromaticContact CD1-CD2 3.59Å; F43-Y45 HydrophobicContact CD1-CD2 3.59Å; F43-Y45 HydrophobicContact CD1-CE2 4.05Å; F43-Y45 AromaticContact CE1-CD2 3.15Å; F43-Y45 HydrophobicContact CE1-CD2 3.15Å; F43-Y45 AromaticContact CE1-CE2 3.13Å; F43-Y45 HydrophobicContact CE1-CE2 3.13Å; F43-Y45 HydrophobicContact CE2-CE2 4.47Å; F43-Y45 AromaticContact CZ-CD2 3.78Å; F43-Y45 HydrophobicContact CZ-CD2 3.78Å; F43-Y45 AromaticContact CZ-CE2 3.38Å; F43-Y45 HydrophobicContact CZ-CE2 3.38Å; F43-Y45 PolarHBondContact O-N 3.1Å; F43-Y45 VanDerWaalsContact O-N 3.14Å |
| 44 | K | 56.9 | Low | 53.8 | Low | 190 Ų | 190 | 146.6 Ų | 146.6 | 83% | 0.826 | 76% | 0.761 | S | S | * | * | | | trans | -79.8 | 83.4 | 167.5 | -67.5 | -65.4 | -176.3 | -175.8 | 0 | 106.7 | G42 P46 | G42-K44 PolarHBondContact O-N 3.35Å; K44-P46 VanDerWaalsContact O-CD 3.25Å; K44-P46 WeakPolarHBondContact O-CD 3.5Å |
| 45 | Y | 58.9 | Low | 54.3 | Low | 169 Ų | 169 | 146.8 Ų | 146.8 | 66% | 0.663 | 76% | 0.757 | S | S | * | * | | | trans | -59.9 | 120.4 | 153.4 | -109.4 | -89.7 | 0 | 0 | 0 | 106 | F43 L47 | F43-Y45 VanDerWaalsContact C-N 3.28Å; F43-Y45 AromaticContact CD1-CD2 3.59Å; F43-Y45 HydrophobicContact CD1-CD2 3.59Å; F43-Y45 HydrophobicContact CD1-CE2 4.05Å; F43-Y45 AromaticContact CE1-CD2 3.15Å; F43-Y45 HydrophobicContact CE1-CD2 3.15Å; F43-Y45 AromaticContact CE1-CE2 3.13Å; F43-Y45 HydrophobicContact CE1-CE2 3.13Å; F43-Y45 HydrophobicContact CE2-CE2 4.47Å; F43-Y45 AromaticContact CZ-CD2 3.78Å; F43-Y45 HydrophobicContact CZ-CD2 3.78Å; F43-Y45 AromaticContact CZ-CE2 3.38Å; F43-Y45 HydrophobicContact CZ-CE2 3.38Å; F43-Y45 PolarHBondContact O-N 3.1Å; F43-Y45 VanDerWaalsContact O-N 3.14Å; Y45-L47 PolarHBondContact O-N 3.03Å |
| 46 | P | 55.9 | Low | 55 | Low | 111 Ų | 111 | 149.4 Ų | 149.4 | 72% | 0.721 | 76% | 0.764 | S | S | * | * | | | trans | -61.6 | 109.8 | 161.4 | -6.9 | 23.1 | 0 | 0 | 0 | 104.4 | K44 G48 | K44-P46 VanDerWaalsContact O-CD 3.25Å; K44-P46 WeakPolarHBondContact O-CD 3.5Å; P46-G48 PolarHBondContact O-N 3.43Å |
| 47 | L | 61.1 | Low | 56.3 | Low | 178 Ų | 178 | 146.4 Ų | 146.4 | 93% | 0.932 | 75% | 0.752 | S | S | * | * | | | trans | -66.6 | 68.2 | 161.8 | -88.5 | 147.1 | 0 | 0 | 0 | 106.6 | Y45 H49 | Y45-L47 PolarHBondContact O-N 3.03Å; L47-H49 PolarHBondContact O-N 3.11Å |
| 48 | G | 55.5 | Low | 57.5 | Low | 65 Ų | 65 | 141.5 Ų | 141.5 | 67% | 0.67 | 75% | 0.75 | S | S | * | * | | | trans | -79.8 | 108.6 | 177.1 | 0 | 0 | 0 | 0 | 0 | 107.2 | P46 | P46-G48 PolarHBondContact O-N 3.43Š|
| 49 | H | 57.3 | Low | 58.8 | Low | 149 Ų | 149 | 142.2 Ų | 142.2 | 69% | 0.69 | 75% | 0.752 | S | S | * | * | | | trans | 84.9 | 80.2 | 162.4 | -148.8 | -104.1 | 0 | 0 | 0 | 115.7 | L47 V51 | L47-H49 PolarHBondContact O-N 3.11Å; H49-V51 WeakPolarHBondContact CE1-CG2 2.88Å; H49-V51 WeakPolarHBondContact ND1-CG2 3.31Å; H49-V51 PolarHBondContact O-N 3.2Å |
| 50 | E | 58 | Low | 60.4 | Low | 166 Ų | 166 | 142.9 Ų | 142.9 | 78% | 0.776 | 75% | 0.751 | S | S | * | * | | | trans | -62.3 | 85.9 | 148.7 | -170.4 | 168.6 | -157.8 | 0 | 0 | 108 | N52 | E50-N52 VanDerWaalsContact C-N 3.32Å; E50-N52 PolarHBondContact O-N 2.98Å |
| 51 | V | 57.3 | Low | 61.7 | Low | 83 Ų | 83 | 143.7 Ų | 143.7 | 50% | 0.503 | 75% | 0.746 | S | S | . | * | | | trans | -67.6 | 99.2 | 166.5 | -161.9 | 0 | 0 | 0 | 0 | 105.4 | H49 H53 | H49-V51 WeakPolarHBondContact CE1-CG2 2.88Å; H49-V51 WeakPolarHBondContact ND1-CG2 3.31Å; H49-V51 PolarHBondContact O-N 3.2Å; V51-H53 HydrophobicContact CG1-CB 3.74Å; V51-H53 PolarHBondContact O-N 3.39Å |
| 52 | N | 60.3 | Low | 63.3 | Low | 128 Ų | 128 | 141.8 Ų | 141.8 | 68% | 0.684 | 74% | 0.737 | S | S | * | * | | | trans | -69.1 | 70 | 162.3 | -81.1 | -71.5 | 0 | 0 | 0 | 109.2 | E50 | E50-N52 VanDerWaalsContact C-N 3.32Å; E50-N52 PolarHBondContact O-N 2.98Å |
| 53 | H | 60.5 | Low | 65.2 | Low | 151 Ų | 151 | 147.8 Ų | 147.8 | 70% | 0.699 | 75% | 0.748 | S | S | * | * | | | trans | -129.1 | 71.8 | 166.9 | -74.6 | -12.1 | 0 | 0 | 0 | 108.2 | V51 R55 | V51-H53 HydrophobicContact CG1-CB 3.74Å; V51-H53 PolarHBondContact O-N 3.39Å; H53-R55 PolarHBondContact O-N 2.79Å |
| 54 | S | 62.9 | Low | 66.8 | Low | 119 Ų | 119 | 144.5 Ų | 144.5 | 83% | 0.832 | 75% | 0.747 | S | S | * | * | | | trans | -65.7 | 67.4 | 144.9 | 59.6 | 0 | 0 | 0 | 0 | 107.8 | E56 | S54-E56 VanDerWaalsContact C-N 3.26Å; S54-E56 PolarHBondContact O-N 2.98Å; S54-E56 VanDerWaalsContact O-N 3.08Å |
| 55 | R | 60.4 | Low | 68.4 | Low | 204 Ų | 204 | 144.6 Ų | 144.6 | 77% | 0.77 | 75% | 0.75 | S | S | * | * | | | trans | -76.9 | 91.1 | 166 | -172.2 | -178.5 | 179.5 | -176.3 | -1.8 | 104.4 | H53 T57 | H53-R55 PolarHBondContact O-N 2.79Å; R55-T57 PolarHBondContact O-N 2.89Å; R55-T57 PolarHBondContact O-OG1 3.04Å |
| 56 | E | 61.3 | Low | 69.7 | Low | 191 Ų | 191 | 141.8 Ų | 141.8 | 89% | 0.893 | 75% | 0.746 | S | S | * | * | | | trans | -58.7 | 87.6 | 161.9 | -85 | 172.5 | 149.9 | 0 | 0 | 106.8 | S54 S58 | S54-E56 VanDerWaalsContact C-N 3.26Å; S54-E56 PolarHBondContact O-N 2.98Å; S54-E56 VanDerWaalsContact O-N 3.08Å; E56-S58 PolarHBondContact O-N 3.24Å |
| 57 | T | 68.4 | Low | 71.1 | Confident | 87 Ų | 87 | 140.6 Ų | 140.6 | 53% | 0.534 | 73% | 0.734 | S | S | . | * | | | trans | -80 | 101.9 | 172.7 | -51.9 | 0 | 0 | 0 | 0 | 103.6 | R55 I59 | R55-T57 PolarHBondContact O-N 2.89Å; R55-T57 PolarHBondContact O-OG1 3.04Å; T57-I59 PolarHBondContact O-N 3.48Å |
| 58 | S | 74 | Confident | 72.2 | Confident | 109 Ų | 109 | 135.7 Ų | 135.7 | 76% | 0.762 | 72% | 0.719 | S | S | * | * | | | trans | -57.5 | 108.6 | 165 | 54 | 0 | 0 | 0 | 0 | 106.5 | E56 E60 | E56-S58 PolarHBondContact O-N 3.24Å; S58-E60 VanDerWaalsContact C-N 3.27Å; S58-E60 PolarHBondContact O-N 3.41Å |
| 59 | I | 77.6 | Confident | 73.6 | Confident | 151 Ų | 151 | 138.9 Ų | 138.9 | 77% | 0.774 | 72% | 0.716 | S | S | * | * | | | trans | -77.1 | 92.7 | 171.7 | -57.2 | 172.4 | 0 | 0 | 0 | 104.5 | T57 M61 | T57-I59 PolarHBondContact O-N 3.48Å; I59-M61 PolarHBondContact O-N 3.38Å |
| 60 | E | 79.9 | Confident | 74.7 | Confident | 168 Ų | 168 | 138.1 Ų | 138.1 | 79% | 0.785 | 71% | 0.708 | S | S | * | * | P | Polyproline II helix | trans | -58.4 | 121 | 164.4 | -170.2 | 166.4 | -165.2 | 0 | 0 | 106.7 | S58 | S58-E60 VanDerWaalsContact C-N 3.27Å; S58-E60 PolarHBondContact O-N 3.41Å |
| 61 | M | 82.4 | Confident | 75.9 | Confident | 163 Ų | 163 | 132.3 Ų | 132.3 | 80% | 0.803 | 68% | 0.683 | S | S | * | * | P | Polyproline II helix | trans | -100.9 | 123.7 | -179 | 132.9 | 173.8 | 61.8 | 0 | 0 | 106.8 | I59 | I59-M61 PolarHBondContact O-N 3.38Š|
| 62 | E | 83.9 | Confident | 76.9 | Confident | 151 Ų | 151 | 133.8 Ų | 133.8 | 71% | 0.706 | 68% | 0.684 | S | S | * | * | P | Polyproline II helix | trans | -74.2 | 139.1 | 172.6 | -65.5 | -65.1 | 157.5 | 0 | 0 | 110.1 | | |
| 63 | E | 87.3 | Confident | 77.6 | Confident | 191 Ų | 191 | 132.2 Ų | 132.2 | 89% | 0.893 | 68% | 0.675 | S | S | * | * | P | Polyproline II helix | trans | -74.3 | 135.8 | 169.7 | -64.2 | -175.1 | 170.9 | 0 | 0 | 109.2 | | |
| 64 | S | 83.9 | Confident | 77.9 | Confident | 110 Ų | 110 | 128.8 Ų | 128.8 | 77% | 0.769 | 67% | 0.665 | S | S | * | * | | | trans | -129.6 | 131.4 | 178.8 | -64 | 0 | 0 | 0 | 0 | 110 | | |
| 65 | E | 89.8 | Confident | 77.9 | Confident | 193 Ų | 193 | 128.3 Ų | 128.3 | 90% | 0.902 | 65% | 0.649 | S | S | * | * | | | trans | -105.1 | 133.3 | 173.7 | -175.5 | 175.8 | -177.1 | 0 | 0 | 109.6 | | |
| 66 | L | 85.5 | Confident | 78.1 | Confident | 110 Ų | 110 | 128.5 Ų | 128.5 | 58% | 0.576 | 66% | 0.655 | S | S | * | * | | | trans | -139 | 145.3 | 177.6 | -66.1 | 178.9 | 0 | 0 | 0 | 110.7 | A68 F83 | L66-A68 PolarHBondContact O-N 2.81Å; L66-F83 HydrophobicContact CD1-CE2 3.97Å |
| 67 | D | 85.9 | Confident | 78.3 | Confident | 85 Ų | 85 | 126.3 Ų | 126.3 | 46% | 0.455 | 65% | 0.654 | S | S | . | * | | | trans | -73.6 | 123.8 | 174.8 | -176.6 | -8 | 0 | 0 | 0 | 110.9 | Q69 Y70 | D67-Q69 PolarHBondContact O-N 2.72Å; D67-Q69 WeakPolarHBondContact OD1-CG 3.34Å; D67-Q69 PolarHBondContact OD1-N 3.2Å; D67-Q69 VanDerWaalsContact OD2-CG 3.29Å; D67-Q69 WeakPolarHBondContact OD2-CG 3.1Å; D67-Q69 PolarHBondContact OD2-OE1 3.32Å; D67-Y70 HydrophobicContact CB-CD2 4.1Å; D67-Y70 HydrophobicContact CB-CE2 4.46Å; D67-Y70 PolarHBondContact O-N 3.08Å |
| 68 | A | 84.4 | Confident | 78.5 | Confident | 75 Ų | 75 | 125.7 Ų | 125.7 | 62% | 0.62 | 65% | 0.654 | S | S | * | * | G | 310 helix | trans | -63.1 | -22.4 | -178.2 | 0 | 0 | 0 | 0 | 0 | 113.5 | L66 Y70 L71 | L66-A68 PolarHBondContact O-N 2.81Å; A68-Y70 PolarHBondContact O-N 3.25Å; A68-L71 PolarHBondContact O-N 3.32Å |
| 69 | Q | 85.4 | Confident | 78.8 | Confident | 133 Ų | 133 | 131.1 Ų | 131.1 | 62% | 0.621 | 66% | 0.663 | S | S | * | * | G | 310 helix | trans | -67.3 | -17.5 | -177.6 | 81.8 | -173.3 | 20.8 | 0 | 0 | 113.5 | D67 | D67-Q69 PolarHBondContact O-N 2.72Å; D67-Q69 WeakPolarHBondContact OD1-CG 3.34Å; D67-Q69 PolarHBondContact OD1-N 3.2Å; D67-Q69 VanDerWaalsContact OD2-CG 3.29Å; D67-Q69 WeakPolarHBondContact OD2-CG 3.1Å; D67-Q69 PolarHBondContact OD2-OE1 3.32Å |
| 70 | Y | 80.3 | Confident | 79.1 | Confident | 132 Ų | 132 | 133.5 Ų | 133.5 | 52% | 0.518 | 66% | 0.663 | S | S | . | * | G | 310 helix | trans | -105.6 | 13.4 | 179.6 | -58.7 | -73.5 | 0 | 0 | 0 | 113.7 | D67 A68 F86 | D67-Y70 HydrophobicContact CB-CD2 4.1Å; D67-Y70 HydrophobicContact CB-CE2 4.46Å; D67-Y70 PolarHBondContact O-N 3.08Å; A68-Y70 PolarHBondContact O-N 3.25Å; Y70-F86 WeakPolarHBondContact O-CD2 3.23Å; Y70-F86 PolarHBondContact O-N 3.25Å |
| 71 | L | 81.6 | Confident | 79 | Confident | 45 Ų | 45 | 132 Ų | 132 | 24% | 0.236 | 66% | 0.656 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -96.7 | 126.6 | -178.3 | -58.4 | -172.5 | 0 | 0 | 0 | 111.6 | A68 F83 | A68-L71 PolarHBondContact O-N 3.32Å; L71-F83 HydrophobicContact CB-CB 4.07Å; L71-F83 HydrophobicContact CB-CG 4.32Å; L71-F83 HydrophobicContact CD1-CB 4.48Å; L71-F83 HydrophobicContact CD1-CD1 3.96Å; L71-F83 HydrophobicContact CD1-CD2 3.98Å; L71-F83 HydrophobicContact CD1-CE1 4.12Å; L71-F83 HydrophobicContact CD1-CE2 4.12Å; L71-F83 HydrophobicContact CD1-CG 3.88Å; L71-F83 HydrophobicContact CD1-CZ 4.18Å; L71-F83 HydrophobicContact CD2-CB 4.41Å; L71-F83 HydrophobicContact CD2-CD2 3.39Å; L71-F83 HydrophobicContact CD2-CE2 3.73Å; L71-F83 HydrophobicContact CD2-CG 3.98Å; L71-F83 HydrophobicContact CG-CD2 4.16Å; L71-F83 HydrophobicContact CG-CG 4.27Å |
| 72 | Q | 79.7 | Confident | 79 | Confident | 113 Ų | 113 | 127 Ų | 127 | 53% | 0.528 | 64% | 0.636 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -99.3 | 111.8 | 168.1 | -170.7 | 176.9 | -1 | 0 | 0 | 110 | T74 F83 A84 F86 | Q72-T74 PolarHBondContact O-N 3.21Å; Q72-T74 PolarHBondContact O-OG1 2.96Å; Q72-F83 WeakPolarHBondContact O-CA 3.41Å; Q72-A84 PolarHBondContact N-O 3.37Å; Q72-A84 PolarHBondContact O-N 3.2Å; Q72-F86 HydrophobicContact CB-CE1 4.4Å; Q72-F86 HydrophobicContact CB-CE2 4.35Å; Q72-F86 HydrophobicContact CB-CZ 3.96Å; Q72-F86 HydrophobicContact CG-CZ 4.49Å |
| 73 | N | 74.7 | Confident | 78.9 | Confident | 95 Ų | 95 | 124.2 Ų | 124.2 | 51% | 0.508 | 62% | 0.622 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -66.3 | 126.3 | 176.5 | -78.8 | -6.9 | 0 | 0 | 0 | 111.1 | Q81 | N73-Q81 PolarHBondContact ND2-NE2 3.48Å; N73-Q81 PolarHBondContact OD1-NE2 2.97Å |
| 74 | T | 66.6 | Low | 78.7 | Confident | 80 Ų | 80 | 117.5 Ų | 117.5 | 49% | 0.491 | 60% | 0.6 | S | S | . | * | | | trans | -99.4 | -24 | -175 | -40.3 | 0 | 0 | 0 | 0 | 113.5 | Q72 S82 | Q72-T74 PolarHBondContact O-N 3.21Å; Q72-T74 PolarHBondContact O-OG1 2.96Å; T74-S82 PolarHBondContact N-O 3.2Å |
| 75 | F | 63.8 | Low | 78.3 | Confident | 109 Ų | 109 | 116.2 Ų | 116.2 | 48% | 0.478 | 59% | 0.589 | S | S | . | * | | | trans | -139.8 | 137.9 | -175.6 | -63.7 | -80.9 | 0 | 0 | 0 | 113.1 | | |
| 76 | K | 64.4 | Low | 77.7 | Confident | 207 Ų | 207 | 112.4 Ų | 112.4 | 90% | 0.9 | 57% | 0.569 | S | S | * | * | S | Bend | trans | -110.2 | -4.9 | -177.5 | -64.1 | -173.3 | 179.1 | -177.4 | 0 | 114.7 | | |
| 77 | V | 65.5 | Low | 77 | Confident | 146 Ų | 146 | 112.4 Ų | 112.4 | 89% | 0.885 | 58% | 0.578 | S | S | * | * | S | Bend | trans | -115.3 | 11.1 | -170.5 | -61.6 | 0 | 0 | 0 | 0 | 114.2 | | |
| 78 | S | 70.7 | Confident | 76.5 | Confident | 74 Ų | 74 | 115.6 Ų | 115.6 | 52% | 0.517 | 60% | 0.595 | S | S | . | * | S | Bend | trans | -116.1 | 151.1 | 177.9 | -177.5 | 0 | 0 | 0 | 0 | 111 | R80 | S78-R80 PolarHBondContact O-N 3.02Å; S78-R80 PolarHBondContact OG-N 3.21Å; S78-R80 VanDerWaalsContact OG-N 3.1Å |
| 79 | K | 80.4 | Confident | 75.4 | Confident | 223 Ų | 223 | 117.9 Ų | 117.9 | 97% | 0.97 | 60% | 0.604 | S | S | * | * | S | Bend | trans | -67.4 | -21.5 | 167.5 | -65.1 | -175.4 | -179.7 | -179.3 | 0 | 112.1 | | |
| 80 | R | 84.4 | Confident | 74.4 | Confident | 201 Ų | 201 | 114.4 Ų | 114.4 | 76% | 0.758 | 60% | 0.604 | S | S | * | * | S | Bend | trans | -86.1 | 123 | 171.8 | -67.4 | -179.3 | 178.8 | -115.9 | 0.9 | 108.7 | S78 | S78-R80 PolarHBondContact O-N 3.02Å; S78-R80 PolarHBondContact OG-N 3.21Å; S78-R80 VanDerWaalsContact OG-N 3.1Å |
| 81 | Q | 77.6 | Confident | 73.7 | Confident | 136 Ų | 136 | 115.9 Ų | 115.9 | 64% | 0.636 | 62% | 0.621 | S | S | * | * | | | trans | -84.2 | 126.2 | 168.2 | -171.7 | 166.6 | -11.4 | 0 | 0 | 108.5 | N73 | N73-Q81 PolarHBondContact ND2-NE2 3.48Å; N73-Q81 PolarHBondContact OD1-NE2 2.97Å |
| 82 | S | 82.1 | Confident | 72.6 | Confident | 57 Ų | 57 | 121.9 Ų | 121.9 | 40% | 0.399 | 68% | 0.677 | S | S | . | * | | | trans | -121.9 | 137.5 | 178.2 | -57.5 | 0 | 0 | 0 | 0 | 109.4 | T74 | T74-S82 PolarHBondContact N-O 3.2Š|
| 83 | F | 83.6 | Confident | 72.3 | Confident | 94 Ų | 94 | 122.4 Ų | 122.4 | 41% | 0.412 | 68% | 0.684 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -139.1 | 156.3 | -177.5 | 54 | -99.6 | 0 | 0 | 0 | 110.7 | L66 L71 Q72 | L66-F83 HydrophobicContact CD1-CE2 3.97Å; L71-F83 HydrophobicContact CB-CB 4.07Å; L71-F83 HydrophobicContact CB-CG 4.32Å; L71-F83 HydrophobicContact CD1-CB 4.48Å; L71-F83 HydrophobicContact CD1-CD1 3.96Å; L71-F83 HydrophobicContact CD1-CD2 3.98Å; L71-F83 HydrophobicContact CD1-CE1 4.12Å; L71-F83 HydrophobicContact CD1-CE2 4.12Å; L71-F83 HydrophobicContact CD1-CG 3.88Å; L71-F83 HydrophobicContact CD1-CZ 4.18Å; L71-F83 HydrophobicContact CD2-CB 4.41Å; L71-F83 HydrophobicContact CD2-CD2 3.39Å; L71-F83 HydrophobicContact CD2-CE2 3.73Å; L71-F83 HydrophobicContact CD2-CG 3.98Å; L71-F83 HydrophobicContact CG-CD2 4.16Å; L71-F83 HydrophobicContact CG-CG 4.27Å; Q72-F83 WeakPolarHBondContact O-CA 3.41Å |
| 84 | A | 81.6 | Confident | 72.1 | Confident | 50 Ų | 50 | 123.8 Ų | 123.8 | 41% | 0.413 | 69% | 0.694 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -120.1 | 135.2 | 167.8 | 0 | 0 | 0 | 0 | 0 | 109 | Q72 | Q72-A84 PolarHBondContact N-O 3.37Å; Q72-A84 PolarHBondContact O-N 3.2Å |
| 85 | P | 76.6 | Confident | 72.4 | Confident | 83 Ų | 83 | 126.2 Ų | 126.2 | 54% | 0.539 | 71% | 0.705 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -63.7 | 142.2 | 171.6 | -20 | 32.1 | 0 | 0 | 0 | 111.2 | S87 | P85-S87 PolarHBondContact O-N 2.81Å |
| 86 | F | 75.8 | Confident | 73 | Confident | 113 Ų | 113 | 127.2 Ų | 127.2 | 50% | 0.496 | 72% | 0.718 | S | S | . | * | P | Polyproline II helix | trans | -62.2 | 120.2 | 169.8 | -72.8 | -76.6 | 0 | 0 | 0 | 110 | Y70 Q72 | Y70-F86 WeakPolarHBondContact O-CD2 3.23Å; Y70-F86 PolarHBondContact O-N 3.25Å; Q72-F86 HydrophobicContact CB-CE1 4.4Å; Q72-F86 HydrophobicContact CB-CE2 4.35Å; Q72-F86 HydrophobicContact CB-CZ 3.96Å; Q72-F86 HydrophobicContact CG-CZ 4.49Å |
| 87 | S | 72.6 | Confident | 73.5 | Confident | 110 Ų | 110 | 122.3 Ų | 122.3 | 77% | 0.769 | 71% | 0.707 | S | S | * | * | P | Polyproline II helix | trans | -78.1 | 119.8 | 165.6 | -60.9 | 0 | 0 | 0 | 0 | 107.8 | P85 P89 | P85-S87 PolarHBondContact O-N 2.81Å; S87-P89 VanDerWaalsContact O-CD 3.23Å; S87-P89 WeakPolarHBondContact O-CD 3.29Å |
| 88 | N | 73.7 | Confident | 74 | Confident | 151 Ų | 151 | 120.7 Ų | 120.7 | 81% | 0.807 | 70% | 0.695 | S | S | * | * | P | Polyproline II helix | trans | -66 | 118.6 | 167.8 | -74.7 | -36.3 | 0 | 0 | 0 | 107.5 | G90 | N88-G90 PolarHBondContact O-N 3.5Š|
| 89 | P | 61.5 | Low | 74.3 | Confident | 123 Ų | 123 | 124 Ų | 124 | 80% | 0.799 | 71% | 0.708 | S | S | * | * | | | trans | -71.5 | 86.1 | 167.3 | 30.8 | -30.1 | 0 | 0 | 0 | 105.8 | S87 N91 | S87-P89 VanDerWaalsContact O-CD 3.23Å; S87-P89 WeakPolarHBondContact O-CD 3.29Å; P89-N91 PolarHBondContact O-N 2.98Å; P89-N91 VanDerWaalsContact O-N 3.14Å |
| 90 | G | 64.6 | Low | 73.8 | Confident | 60 Ų | 60 | 116.4 Ų | 116.4 | 62% | 0.619 | 69% | 0.688 | S | S | * | * | | | trans | -48.9 | 126.3 | 169.1 | 0 | 0 | 0 | 0 | 0 | 107.5 | N88 A92 | N88-G90 PolarHBondContact O-N 3.5Å; G90-A92 PolarHBondContact O-N 3.14Å |
| 91 | N | 65.4 | Low | 72.9 | Confident | 163 Ų | 163 | 109.3 Ų | 109.3 | 87% | 0.872 | 68% | 0.682 | S | S | * | * | | | trans | -45.6 | 111.2 | 172.8 | 28.4 | -60.2 | 0 | 0 | 0 | 108.6 | P89 | P89-N91 PolarHBondContact O-N 2.98Å; P89-N91 VanDerWaalsContact O-N 3.14Å |
| 92 | A | 59.8 | Low | 72.5 | Confident | 172 Ų | 172 | 106.9 Ų | 106.9 | 100% | 1.421 | 69% | 0.686 | S | S | * | * | | | trans | -59.7 | 0 | 177.9 | 0 | 0 | 0 | 0 | 0 | 112 | G90 | G90-A92 PolarHBondContact O-N 3.14Š|