| 1 | M | 58.6 | Low | 68.5 | Low | 245 Ų | 245 | 156.5 Ų | 156.5 | 100% | 1.207 | 86% | 0.861 | S | S | * | * | | | | 0 | 101.5 | 0 | -71.3 | 144.5 | 82.1 | 0 | 0 | 108.5 | | |
| 2 | Q | 62.5 | Low | 67.6 | Low | 200 Ų | 200 | 160.5 Ų | 160.5 | 94% | 0.935 | 86% | 0.864 | S | S | * | * | | | trans | -133 | 124.2 | 167.6 | -70.2 | -173.7 | 12.2 | 0 | 0 | 107.2 | | |
| 3 | K | 68 | Low | 67.3 | Low | 216 Ų | 216 | 166.2 Ų | 166.2 | 94% | 0.939 | 87% | 0.866 | S | S | * | * | P | Polyproline II helix | trans | -82.5 | 128.3 | -171.6 | -69.6 | 172.5 | 175.5 | 177.7 | 0 | 109.2 | G5 | K3-G5 PolarHBondContact O-N 2.95Š|
| 4 | A | 70.8 | Confident | 66.4 | Low | 108 Ų | 108 | 162.8 Ų | 162.8 | 89% | 0.893 | 86% | 0.861 | S | S | * | * | P | Polyproline II helix | trans | -69.1 | 124 | 169.7 | 0 | 0 | 0 | 0 | 0 | 110.2 | | |
| 5 | G | 71.3 | Confident | 66 | Low | 74 Ų | 74 | 159.2 Ų | 159.2 | 76% | 0.763 | 86% | 0.864 | S | S | * | * | P | Polyproline II helix | trans | -86.7 | 123.2 | 170.6 | 0 | 0 | 0 | 0 | 0 | 110.5 | K3 | K3-G5 PolarHBondContact O-N 2.95Š|
| 6 | R | 76.7 | Confident | 65.7 | Low | 232 Ų | 232 | 152.4 Ų | 152.4 | 88% | 0.875 | 84% | 0.843 | S | S | * | * | P | Polyproline II helix | trans | -84.6 | 116.1 | 176.2 | -170.6 | 178.8 | -160.1 | 159.1 | 4.1 | 108.9 | | |
| 7 | I | 72.4 | Confident | 65.5 | Low | 145 Ų | 145 | 154.6 Ų | 154.6 | 74% | 0.744 | 85% | 0.845 | S | S | * | * | | | trans | -85.9 | 115.4 | 172.6 | -61.4 | 170.1 | 0 | 0 | 0 | 107.9 | F9 | I7-F9 HydrophobicContact CG2-CD2 4.03Å; I7-F9 HydrophobicContact CG2-CE2 3.85Å |
| 8 | T | 71.7 | Confident | 65.5 | Low | 119 Ų | 119 | 154.6 Ų | 154.6 | 73% | 0.73 | 84% | 0.842 | S | S | * | * | | | trans | -91.6 | 113.8 | 170.9 | 45.7 | 0 | 0 | 0 | 0 | 109.2 | G10 | T8-G10 PolarHBondContact O-N 2.79Š|
| 9 | F | 68.5 | Low | 65.7 | Low | 198 Ų | 198 | 154.4 Ų | 154.4 | 87% | 0.868 | 84% | 0.839 | S | S | * | * | | | trans | -79.1 | 114.9 | 168 | -85.9 | -94 | 0 | 0 | 0 | 109.2 | I7 | I7-F9 HydrophobicContact CG2-CD2 4.03Å; I7-F9 HydrophobicContact CG2-CE2 3.85Å |
| 10 | G | 64.4 | Low | 65.8 | Low | 70 Ų | 70 | 152.5 Ų | 152.5 | 72% | 0.722 | 84% | 0.836 | S | S | * | * | | | trans | -70.7 | 129.6 | 170.4 | 0 | 0 | 0 | 0 | 0 | 110.6 | T8 F12 | T8-G10 PolarHBondContact O-N 2.79Å; G10-F12 PolarHBondContact O-N 2.74Å |
| 11 | S | 68.7 | Low | 65.9 | Low | 114 Ų | 114 | 155.1 Ų | 155.1 | 80% | 0.797 | 83% | 0.834 | S | S | * | * | | | trans | -76.2 | 108.4 | 172.3 | -176.8 | 0 | 0 | 0 | 0 | 109.3 | R13 | S11-R13 PolarHBondContact O-N 3.46Š|
| 12 | F | 57.1 | Low | 66.2 | Low | 205 Ų | 205 | 153.4 Ų | 153.4 | 90% | 0.899 | 82% | 0.819 | S | S | * | * | | | trans | -81.5 | 101.7 | 166.4 | -110.5 | -95.7 | 0 | 0 | 0 | 108.5 | G10 C14 | G10-F12 PolarHBondContact O-N 2.74Å; F12-C14 PolarHBondContact O-N 2.78Å |
| 13 | R | 64 | Low | 66.5 | Low | 234 Ų | 234 | 148.6 Ų | 148.6 | 88% | 0.883 | 80% | 0.797 | S | S | * | * | | | trans | -79.1 | 102.1 | 162.5 | -106.4 | -173.5 | 158.3 | 110.1 | -3 | 107.6 | S11 A15 | S11-R13 PolarHBondContact O-N 3.46Å; R13-A15 PolarHBondContact O-N 3.4Å |
| 14 | C | 54.4 | Low | 66.2 | Low | 119 Ų | 119 | 146 Ų | 146 | 80% | 0.804 | 79% | 0.788 | S | S | * | * | | | trans | -84.8 | 99.8 | 167.3 | -158.6 | 0 | 0 | 0 | 0 | 108.4 | F12 G16 | F12-C14 PolarHBondContact O-N 2.78Å; C14-G16 PolarHBondContact O-N 3.15Å |
| 15 | A | 61.5 | Low | 65.6 | Low | 109 Ų | 109 | 151 Ų | 151 | 90% | 0.901 | 79% | 0.79 | S | S | * | * | | | trans | -79.8 | 93.1 | 161.9 | 0 | 0 | 0 | 0 | 0 | 107 | R13 | R13-A15 PolarHBondContact O-N 3.4Š|
| 16 | G | 60.6 | Low | 64.8 | Low | 51 Ų | 51 | 150.8 Ų | 150.8 | 53% | 0.526 | 79% | 0.787 | S | S | . | * | | | trans | -142.7 | 95.9 | -176.9 | 0 | 0 | 0 | 0 | 0 | 109.7 | C14 I18 | C14-G16 PolarHBondContact O-N 3.15Å; G16-I18 PolarHBondContact O-N 3.27Å |
| 17 | Q | 62.1 | Low | 64 | Low | 190 Ų | 190 | 147.9 Ų | 147.9 | 89% | 0.888 | 79% | 0.789 | S | S | * | * | | | trans | -65.3 | 97.4 | 173.3 | -158.6 | 140.4 | -34.1 | 0 | 0 | 108.3 | I19 | Q17-I19 PolarHBondContact O-N 3.16Å; Q17-I19 VanDerWaalsContact O-N 3.16Å |
| 18 | I | 66 | Low | 63.2 | Low | 154 Ų | 154 | 151 Ų | 151 | 79% | 0.79 | 80% | 0.798 | S | S | * | * | | | trans | -75.8 | 104.1 | 171.5 | -61.4 | -173.2 | 0 | 0 | 0 | 107.2 | G16 C20 | G16-I18 PolarHBondContact O-N 3.27Å; I18-C20 PolarHBondContact O-N 3.22Å |
| 19 | I | 69.5 | Low | 62.4 | Low | 151 Ų | 151 | 147.6 Ų | 147.6 | 77% | 0.774 | 79% | 0.786 | S | S | * | * | | | trans | -68.6 | 107.6 | 169.9 | -63.8 | 167.8 | 0 | 0 | 0 | 107 | Q17 R21 | Q17-I19 PolarHBondContact O-N 3.16Å; Q17-I19 VanDerWaalsContact O-N 3.16Å; I19-R21 PolarHBondContact O-N 3.02Å; I19-R21 VanDerWaalsContact O-N 3.15Å |
| 20 | C | 68 | Low | 62.1 | Low | 116 Ų | 116 | 148.4 Ų | 148.4 | 78% | 0.784 | 79% | 0.789 | S | S | * | * | | | trans | -65.3 | 110.5 | 169 | -84.1 | 0 | 0 | 0 | 0 | 109.5 | I18 K22 | I18-C20 PolarHBondContact O-N 3.22Å; C20-K22 PolarHBondContact O-N 3.31Å |
| 21 | R | 67.4 | Low | 61.8 | Low | 208 Ų | 208 | 151 Ų | 151 | 79% | 0.785 | 80% | 0.797 | S | S | * | * | | | trans | -67.6 | 113.4 | 167.9 | -171 | 175.7 | -179 | 162.5 | 0.2 | 108.6 | I19 E23 | I19-R21 PolarHBondContact O-N 3.02Å; I19-R21 VanDerWaalsContact O-N 3.15Å; R21-E23 IonicContact CZ-OE2 3.19Å; R21-E23 IonicContact NE-OE2 2.74Å; R21-E23 PolarHBondContact NE-OE2 3.38Å; R21-E23 IonicContact NH2-OE2 2.78Å; R21-E23 PolarHBondContact NH2-OE2 3.17Å; R21-E23 PolarHBondContact O-N 3.35Å |
| 22 | K | 64.6 | Low | 61.6 | Low | 208 Ų | 208 | 150 Ų | 150 | 90% | 0.904 | 80% | 0.795 | S | S | * | * | | | trans | -91.1 | 84.4 | 177.1 | -166.9 | 174 | -172.5 | 171 | 0 | 108.1 | C20 | C20-K22 PolarHBondContact O-N 3.31Š|
| 23 | E | 67.9 | Low | 61.9 | Low | 100 Ų | 100 | 145.8 Ų | 145.8 | 47% | 0.467 | 79% | 0.788 | S | S | . | * | | | trans | -136.5 | 112.2 | 172.4 | -81 | -173.6 | 134.7 | 0 | 0 | 111.5 | R21 | R21-E23 IonicContact CZ-OE2 3.19Å; R21-E23 IonicContact NE-OE2 2.74Å; R21-E23 PolarHBondContact NE-OE2 3.38Å; R21-E23 IonicContact NH2-OE2 2.78Å; R21-E23 PolarHBondContact NH2-OE2 3.17Å; R21-E23 PolarHBondContact O-N 3.35Å |
| 24 | Q | 62.2 | Low | 61.9 | Low | 161 Ų | 161 | 141.5 Ų | 141.5 | 75% | 0.752 | 79% | 0.788 | S | S | * | * | | | trans | 68.4 | 78 | 131.9 | -51.5 | 178.1 | 45.9 | 0 | 0 | 116.9 | | |
| 25 | F | 58 | Low | 61.4 | Low | 214 Ų | 214 | 143.6 Ų | 143.6 | 94% | 0.939 | 79% | 0.791 | S | S | * | * | | | trans | -107.3 | 102.8 | 145.7 | -73.7 | -77.6 | 0 | 0 | 0 | 107.6 | | |
| 26 | G | 54.7 | Low | 60.9 | Low | 68 Ų | 68 | 142.1 Ų | 142.1 | 70% | 0.701 | 79% | 0.787 | S | S | * | * | | | trans | -68.8 | 160.4 | 179 | 0 | 0 | 0 | 0 | 0 | 112.8 | F28 | G26-F28 PolarHBondContact O-N 3.31Š|
| 27 | D | 59.3 | Low | 60.2 | Low | 171 Ų | 171 | 146.2 Ų | 146.2 | 91% | 0.914 | 80% | 0.802 | S | S | * | * | | | trans | -44.4 | 111.9 | 178.9 | -61.7 | -68 | 0 | 0 | 0 | 113.6 | | |
| 28 | F | 55.9 | Low | 59.7 | Low | 212 Ų | 212 | 142.4 Ų | 142.4 | 93% | 0.93 | 80% | 0.796 | S | S | * | * | | | trans | -94.1 | 100.2 | 155.9 | -162.4 | -96.5 | 0 | 0 | 0 | 108.1 | G26 | G26-F28 PolarHBondContact O-N 3.31Š|
| 29 | G | 55.9 | Low | 59.1 | Low | 47 Ų | 47 | 139.8 Ų | 139.8 | 49% | 0.485 | 80% | 0.797 | S | S | . | * | | | trans | -67.8 | 148 | -176.6 | 0 | 0 | 0 | 0 | 0 | 114.3 | | |
| 30 | K | 61.2 | Low | 58.2 | Low | 214 Ų | 214 | 138.6 Ų | 138.6 | 93% | 0.93 | 80% | 0.8 | S | S | * | * | | | trans | 47.7 | 99.4 | 132.2 | -59.5 | 176.1 | -177.8 | 179.6 | 0 | 116.7 | | |
| 31 | S | 59.6 | Low | 57.4 | Low | 126 Ų | 126 | 139.2 Ų | 139.2 | 88% | 0.881 | 80% | 0.795 | S | S | * | * | | | trans | -128.8 | 138.7 | 141.4 | 57.8 | 0 | 0 | 0 | 0 | 109.7 | | |
| 32 | A | 63.3 | Low | 56.9 | Low | 92 Ų | 92 | 135.8 Ų | 135.8 | 76% | 0.76 | 80% | 0.797 | S | S | * | * | P | Polyproline II helix | trans | -64.7 | 163.3 | -165.8 | 0 | 0 | 0 | 0 | 0 | 115.5 | | |
| 33 | P | 63.8 | Low | 56.4 | Low | 116 Ų | 116 | 131.9 Ų | 131.9 | 75% | 0.753 | 79% | 0.786 | S | S | * | * | P | Polyproline II helix | trans | -79.9 | 148.3 | -177.4 | 33.3 | -34.1 | 0 | 0 | 0 | 112.4 | | |
| 34 | V | 64.3 | Low | 55.2 | Low | 145 Ų | 145 | 136.7 Ų | 136.7 | 88% | 0.879 | 81% | 0.808 | S | S | * | * | P | Polyproline II helix | trans | -100 | 116.2 | 167.7 | -70.3 | 0 | 0 | 0 | 0 | 108.8 | | |
| 35 | D | 44.3 | Very low | 54.5 | Low | 162 Ų | 162 | 136 Ų | 136 | 87% | 0.866 | 81% | 0.81 | S | S | * | * | P | Polyproline II helix | trans | -74.3 | 130.2 | 172.6 | -71.1 | -44.2 | 0 | 0 | 0 | 110.2 | | |
| 36 | G | 50.9 | Low | 54.3 | Low | 79 Ų | 79 | 130 Ų | 130 | 81% | 0.814 | 79% | 0.794 | S | S | * | * | | | trans | -155.3 | 79.6 | 180 | 0 | 0 | 0 | 0 | 0 | 111.1 | | |
| 37 | T | 45.4 | Very low | 53.6 | Low | 137 Ų | 137 | 136.5 Ų | 136.5 | 84% | 0.84 | 80% | 0.803 | S | S | * | * | | | trans | -54 | 129 | 172.9 | -57.2 | 0 | 0 | 0 | 0 | 113.3 | | |
| 38 | S | 51.1 | Low | 52.7 | Low | 110 Ų | 110 | 133 Ų | 133 | 77% | 0.769 | 80% | 0.799 | S | S | * | * | | | | 148.7 | 110.6 | 121.1 | 70 | 0 | 0 | 0 | 0 | 113.2 | | |
| 39 | A | 54 | Low | 52.5 | Low | 98 Ų | 98 | 134.6 Ų | 134.6 | 81% | 0.81 | 80% | 0.798 | S | S | * | * | | | trans | 169 | 119.5 | 131.2 | 0 | 0 | 0 | 0 | 0 | 109.5 | | |
| 40 | P | 50.4 | Low | 51.8 | Low | 127 Ų | 127 | 140.2 Ų | 140.2 | 83% | 0.825 | 81% | 0.812 | S | S | * | * | | | trans | -100.9 | 159.3 | 178.3 | 37.2 | -29.9 | 0 | 0 | 0 | 113.5 | | |
| 41 | N | 50.8 | Low | 50.8 | Low | 128 Ų | 128 | 138 Ų | 138 | 68% | 0.684 | 81% | 0.805 | S | S | * | * | | | trans | 83.5 | 108.7 | 147.2 | -145 | -41.8 | 0 | 0 | 0 | 119.8 | D43 | N41-D43 PolarHBondContact OD1-N 3.36Å; N41-D43 VanDerWaalsContact OD1-N 3.17Å; N41-D43 PolarHBondContact OD1-OD1 3.39Å |
| 42 | V | 57.1 | Low | 49.7 | Very low | 136 Ų | 136 | 139.2 Ų | 139.2 | 82% | 0.824 | 81% | 0.807 | S | S | * | * | | | trans | -146.8 | 92 | 135.4 | -111.4 | 0 | 0 | 0 | 0 | 108.2 | | |
| 43 | D | 53.7 | Low | 48.5 | Very low | 127 Ų | 127 | 138.1 Ų | 138.1 | 68% | 0.679 | 81% | 0.805 | S | S | * | * | | | trans | 54.8 | 111.3 | 134 | -48.1 | -51.7 | 0 | 0 | 0 | 120.7 | N41 N45 | N41-D43 PolarHBondContact OD1-N 3.36Å; N41-D43 VanDerWaalsContact OD1-N 3.17Å; N41-D43 PolarHBondContact OD1-OD1 3.39Å; D43-N45 PolarHBondContact O-N 3.2Å |
| 44 | E | 42.8 | Very low | 47.5 | Very low | 201 Ų | 201 | 138.8 Ų | 138.8 | 94% | 0.939 | 81% | 0.813 | S | S | * | * | | | trans | -62.6 | 120.3 | 158.1 | -62.5 | -166.5 | 126.6 | 0 | 0 | 111.2 | | |
| 45 | N | 48.8 | Very low | 46.2 | Very low | 145 Ų | 145 | 139.8 Ų | 139.8 | 78% | 0.775 | 81% | 0.808 | S | S | * | * | | | trans | -125.9 | 90.4 | 152.6 | -165.6 | 1.6 | 0 | 0 | 0 | 109.5 | D43 | D43-N45 PolarHBondContact O-N 3.2Š|
| 46 | S | 53.7 | Low | 46.2 | Very low | 89 Ų | 89 | 137.3 Ų | 137.3 | 62% | 0.622 | 79% | 0.794 | S | S | * | * | | | trans | 10.5 | 117.8 | 138.4 | 34.5 | 0 | 0 | 0 | 0 | 117 | | |
| 47 | K | 39.2 | Very low | 46.4 | Very low | 204 Ų | 204 | 140.2 Ų | 140.2 | 89% | 0.887 | 80% | 0.796 | S | S | * | * | | | | 81.9 | 124.9 | 83.2 | -166.6 | 176 | -175.8 | 174.9 | 0 | 112.8 | | |
| 48 | A | 40.3 | Very low | 46.5 | Very low | 99 Ų | 99 | 141.7 Ų | 141.7 | 82% | 0.818 | 79% | 0.793 | S | S | * | * | | | trans | 78.7 | 105.1 | 164 | 0 | 0 | 0 | 0 | 0 | 117.4 | | |
| 49 | R | 51.2 | Low | 46.4 | Very low | 244 Ų | 244 | 139.7 Ų | 139.7 | 92% | 0.921 | 77% | 0.774 | S | S | * | * | | | | -163.7 | 122.5 | 113.2 | -162.9 | 159.8 | 174.4 | -162.4 | -3.1 | 111.9 | | |
| 50 | E | 41.9 | Very low | 46.2 | Very low | 166 Ų | 166 | 138.2 Ų | 138.2 | 78% | 0.776 | 76% | 0.762 | S | S | * | * | | | trans | -73.4 | 163.1 | 167.7 | -76.2 | 170.1 | 145.3 | 0 | 0 | 111.8 | | |
| 51 | E | 41.2 | Very low | 46.3 | Very low | 167 Ų | 167 | 137.9 Ų | 137.9 | 78% | 0.78 | 75% | 0.753 | S | S | * | * | | | trans | 71.2 | 104 | 159 | -67.7 | 170.4 | -156.4 | 0 | 0 | 117.7 | | |
| 52 | T | 34.6 | Very low | 46.3 | Very low | 152 Ų | 152 | 137.4 Ų | 137.4 | 93% | 0.933 | 75% | 0.747 | S | S | * | * | | | | 166.4 | 138.5 | 123.6 | 35.3 | 0 | 0 | 0 | 0 | 111.2 | | |
| 53 | G | 39.5 | Very low | 46.1 | Very low | 69 Ų | 69 | 136.5 Ų | 136.5 | 71% | 0.711 | 73% | 0.733 | S | S | * | * | | | trans | 108.5 | 75.5 | 146.7 | 0 | 0 | 0 | 0 | 0 | 117.6 | E55 | G53-E55 PolarHBondContact O-N 3.44Š|
| 54 | S | 42.2 | Very low | 46.2 | Very low | 130 Ų | 130 | 138.6 Ų | 138.6 | 91% | 0.909 | 74% | 0.736 | S | S | * | * | | | trans | -69.9 | 62.1 | 161.3 | -60.9 | 0 | 0 | 0 | 0 | 112 | | |
| 55 | E | 37.1 | Very low | 46.7 | Very low | 166 Ų | 166 | 139.8 Ų | 139.8 | 78% | 0.776 | 73% | 0.732 | S | S | * | * | | | trans | -153.5 | 88.4 | -176.9 | -58.8 | -177.9 | -165.8 | 0 | 0 | 112.2 | G53 | G53-E55 PolarHBondContact O-N 3.44Š|
| 56 | N | 44.8 | Very low | 47.2 | Very low | 110 Ų | 110 | 138.4 Ų | 138.4 | 59% | 0.588 | 72% | 0.721 | S | S | * | * | | | trans | 156.6 | 61.5 | 149.8 | -94.3 | -66.2 | 0 | 0 | 0 | 114.5 | E58 N59 | N56-E58 VanDerWaalsContact C-N 3.29Å; N56-N59 HydrophobicContact CB-CB 4.48Å; N56-N59 PolarHBondContact OD1-ND2 3.16Å |
| 57 | V | 53.6 | Low | 47.7 | Very low | 140 Ų | 140 | 138.6 Ų | 138.6 | 85% | 0.848 | 73% | 0.728 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -79.6 | -15.6 | 170.5 | -176.8 | 0 | 0 | 0 | 0 | 111.8 | | |
| 58 | E | 47.9 | Very low | 49 | Very low | 168 Ų | 168 | 133 Ų | 133 | 79% | 0.785 | 71% | 0.708 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -88 | -25.8 | -175.7 | -70.3 | 170.8 | 163.3 | 0 | 0 | 114.2 | N56 | N56-E58 VanDerWaalsContact C-N 3.29Š|
| 59 | N | 49.1 | Very low | 50.3 | Low | 67 Ų | 67 | 136.6 Ų | 136.6 | 36% | 0.358 | 71% | 0.707 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -79.1 | -22.9 | 179.3 | -94.6 | -45.3 | 0 | 0 | 0 | 114 | N56 N61 Q62 H63 | N56-N59 HydrophobicContact CB-CB 4.48Å; N56-N59 PolarHBondContact OD1-ND2 3.16Å; N59-N61 PolarHBondContact O-N 3.41Å; N59-Q62 PolarHBondContact O-N 3.34Å; N59-Q62 VanDerWaalsContact O-N 3.16Å; N59-H63 PolarHBondContact O-CD2 3.2Å; N59-H63 PolarHBondContact O-N 3.46Å |
| 60 | A | 50.2 | Low | 51.2 | Low | 67 Ų | 67 | 133.3 Ų | 133.3 | 55% | 0.554 | 70% | 0.7 | S | S | * | * | H | α-helix | trans | -62 | -27.6 | 178.8 | 0 | 0 | 0 | 0 | 0 | 113 | | |
| 61 | N | 53.2 | Low | 52.4 | Low | 120 Ų | 120 | 129.3 Ų | 129.3 | 64% | 0.642 | 68% | 0.678 | S | S | * | * | H | α-helix | trans | -82.4 | -23.3 | -179.4 | -134.1 | -4.2 | 0 | 0 | 0 | 112.7 | N59 | N59-N61 PolarHBondContact O-N 3.41Å |
| 62 | Q | 51.1 | Low | 53.9 | Low | 118 Ų | 118 | 126.2 Ų | 126.2 | 55% | 0.551 | 67% | 0.672 | S | S | * | * | H | α-helix | trans | -78.3 | -34.6 | 177.4 | -59.7 | -172 | 6.8 | 0 | 0 | 111.5 | N59 K64 R65 | N59-Q62 PolarHBondContact O-N 3.34Å; N59-Q62 VanDerWaalsContact O-N 3.16Å; Q62-K64 VanDerWaalsContact C-N 3.31Å; Q62-K64 PolarHBondContact O-N 3.45Å; Q62-R65 PolarHBondContact O-N 3.07Å |
| 63 | H | 52.4 | Low | 55.9 | Low | 118 Ų | 118 | 126.3 Ų | 126.3 | 55% | 0.546 | 67% | 0.667 | S | S | . | * | H | α-helix | trans | -69 | -24.6 | 173.9 | -78.9 | -78.8 | 0 | 0 | 0 | 113.7 | N59 R65 Q66 | N59-H63 PolarHBondContact O-CD2 3.2Å; N59-H63 PolarHBondContact O-N 3.46Å; H63-R65 VanDerWaalsContact C-N 3.29Å; H63-R65 PolarHBondContact O-N 3.32Å; H63-Q66 PolarHBondContact O-N 3.49Å |
| 64 | K | 55.5 | Low | 57.4 | Low | 171 Ų | 171 | 126.6 Ų | 126.6 | 74% | 0.743 | 65% | 0.652 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -70.7 | -20.2 | 171.5 | -97.9 | -174.8 | 175.7 | -177.6 | 0 | 114.2 | Q62 | Q62-K64 VanDerWaalsContact C-N 3.31Å; Q62-K64 PolarHBondContact O-N 3.45Å |
| 65 | R | 54.2 | Low | 58.8 | Low | 225 Ų | 225 | 122.8 Ų | 122.8 | 85% | 0.849 | 62% | 0.623 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -87.1 | -19 | 178.3 | -64.2 | -177.5 | 69 | -177.7 | 1.2 | 112.8 | Q62 H63 A67 | Q62-R65 PolarHBondContact O-N 3.07Å; H63-R65 VanDerWaalsContact C-N 3.29Å; H63-R65 PolarHBondContact O-N 3.32Å; R65-A67 PolarHBondContact O-N 3.24Å |
| 66 | Q | 58.3 | Low | 60.4 | Low | 116 Ų | 116 | 115.7 Ų | 115.7 | 54% | 0.542 | 59% | 0.59 | S | S | . | * | S | Bend | trans | -72.2 | 117.7 | 174.4 | -63.5 | 173.3 | 16 | 0 | 0 | 107.1 | H63 L68 | H63-Q66 PolarHBondContact O-N 3.49Å; Q66-L68 PolarHBondContact O-N 3.22Å; Q66-L68 VanDerWaalsContact O-N 3.07Å |
| 67 | A | 63.9 | Low | 61.9 | Low | 93 Ų | 93 | 115 Ų | 115 | 77% | 0.769 | 59% | 0.592 | S | S | * | * | P | Polyproline II helix | trans | -49.9 | 119.4 | 179.1 | 0 | 0 | 0 | 0 | 0 | 109.4 | R65 Q69 | R65-A67 PolarHBondContact O-N 3.24Å; A67-Q69 PolarHBondContact O-N 3.31Å |
| 68 | L | 66.5 | Low | 62.8 | Low | 88 Ų | 88 | 115.7 Ų | 115.7 | 46% | 0.461 | 59% | 0.59 | S | S | . | * | P | Polyproline II helix | trans | -56.1 | 139.9 | 178.3 | -92.7 | 70.6 | 0 | 0 | 0 | 109.2 | Q66 K70 A86 | Q66-L68 PolarHBondContact O-N 3.22Å; Q66-L68 VanDerWaalsContact O-N 3.07Å; L68-K70 PolarHBondContact O-N 3.44Å; L68-A86 HydrophobicContact CB-CB 4.04Å; L68-A86 VanDerWaalsContact CB-O 3.28Å; L68-A86 WeakPolarHBondContact CB-O 3.39Å; L68-A86 WeakPolarHBondContact CD2-O 3.35Å |
| 69 | Q | 67.7 | Low | 63.9 | Low | 174 Ų | 174 | 110.7 Ų | 110.7 | 81% | 0.813 | 57% | 0.571 | S | S | * | * | P | Polyproline II helix | trans | -56.6 | 129.8 | 177 | -70.1 | -66 | -42 | 0 | 0 | 109.3 | A67 A86 | A67-Q69 PolarHBondContact O-N 3.31Å; Q69-A86 VanDerWaalsContact O-CB 3.3Å; Q69-A86 WeakPolarHBondContact O-CB 3.33Å |
| 70 | K | 69.7 | Low | 65.1 | Low | 175 Ų | 175 | 109.9 Ų | 109.9 | 76% | 0.761 | 58% | 0.579 | S | S | * | * | P | Polyproline II helix | trans | -66.1 | 142.1 | 179.9 | -75.5 | 151.6 | 67.4 | -179.2 | 0 | 110.1 | L68 | L68-K70 PolarHBondContact O-N 3.44Š|
| 71 | W | 68.7 | Low | 66.4 | Low | 82 Ų | 82 | 111.7 Ų | 111.7 | 31% | 0.311 | 58% | 0.576 | S | S | . | * | P | Polyproline II helix | trans | -62 | 145.5 | 175.3 | -58.6 | 116.2 | 0 | 0 | 0 | 111.6 | N73 N74 V75 P77 | W71-N73 PolarHBondContact O-N 2.62Å; W71-N74 PolarHBondContact O-N 3.2Å; W71-N74 VanDerWaalsContact O-N 3.13Å; W71-V75 VanDerWaalsContact CB-O 3.26Å; W71-V75 WeakPolarHBondContact CB-O 3.21Å; W71-P77 HydrophobicContact CE3-CG 3.92Å; W71-P77 HydrophobicContact CH2-CG 4.28Å; W71-P77 HydrophobicContact CZ3-CG 3.8Å |
| 72 | P | 72.6 | Confident | 67.5 | Low | 102 Ų | 102 | 112.4 Ų | 112.4 | 66% | 0.662 | 58% | 0.578 | S | S | * | * | G | 310 helix | trans | -60.9 | 138.2 | 170.5 | 27.7 | -33 | 0 | 0 | 0 | 109.2 | N74 V75 | P72-N74 PolarHBondContact O-N 2.92Å; P72-N74 VanDerWaalsContact O-N 3.1Å; P72-V75 PolarHBondContact O-N 3.21Å |
| 73 | N | 75.5 | Confident | 68.4 | Low | 153 Ų | 153 | 109.3 Ų | 109.3 | 82% | 0.818 | 58% | 0.577 | S | S | * | * | G | 310 helix | trans | 60.6 | 11.8 | -175 | -55.9 | -19.3 | 0 | 0 | 0 | 115.7 | W71 V75 | W71-N73 PolarHBondContact O-N 2.62Å; N73-V75 HydrophobicContact CB-CG2 3.99Å; N73-V75 WeakPolarHBondContact O-CG2 3.28Å; N73-V75 PolarHBondContact O-N 3.08Å |
| 74 | N | 72.1 | Confident | 69.4 | Low | 75 Ų | 75 | 105 Ų | 105 | 40% | 0.401 | 57% | 0.565 | S | S | . | * | G | 310 helix | trans | 58.6 | 26.1 | -177.1 | -161.9 | 40.9 | 0 | 0 | 0 | 113.1 | W71 P72 I82 G83 | W71-N74 PolarHBondContact O-N 3.2Å; W71-N74 VanDerWaalsContact O-N 3.13Å; P72-N74 PolarHBondContact O-N 2.92Å; P72-N74 VanDerWaalsContact O-N 3.1Å; N74-I82 WeakPolarHBondContact O-CA 3.33Å; N74-G83 VanDerWaalsContact ND2-CA 3.35Å; N74-G83 WeakPolarHBondContact ND2-CA 3.27Å; N74-G83 PolarHBondContact ND2-N 2.7Å; N74-G83 PolarHBondContact O-N 2.98Å; N74-G83 VanDerWaalsContact O-N 3.13Å |
| 75 | V | 70.2 | Confident | 70.2 | Confident | 50 Ų | 50 | 101.6 Ų | 101.6 | 30% | 0.303 | 56% | 0.56 | S | S | . | * | B | Isolated β-bridge | trans | -110.8 | 124.9 | -179.8 | -172 | 0 | 0 | 0 | 0 | 108.9 | W71 P72 N73 P77 E81 I82 | W71-V75 VanDerWaalsContact CB-O 3.26Å; W71-V75 WeakPolarHBondContact CB-O 3.21Å; P72-V75 PolarHBondContact O-N 3.21Å; N73-V75 HydrophobicContact CB-CG2 3.99Å; N73-V75 WeakPolarHBondContact O-CG2 3.28Å; N73-V75 PolarHBondContact O-N 3.08Å; V75-P77 WeakPolarHBondContact O-CD 3.41Å; V75-E81 WeakPolarHBondContact CA-O 3.44Å; V75-I82 HydrophobicContact CG2-CG1 4.18Å |
| 76 | N | 72.1 | Confident | 70.7 | Confident | 17 Ų | 17 | 92.1 Ų | 92.1 | 9% | 0.091 | 53% | 0.53 | C | S | . | . | | | trans | -69.9 | 120.1 | 172.1 | -176.9 | -13.8 | 0 | 0 | 0 | 109.4 | L78 T79 G80 E81 | N76-L78 PolarHBondContact O-N 3.49Å; N76-L78 PolarHBondContact OD1-N 3.28Å; N76-T79 WeakPolarHBondContact CB-OG1 3.26Å; N76-T79 VanDerWaalsContact CG-OG1 3.29Å; N76-T79 PolarHBondContact ND2-OG1 3.17Å; N76-T79 VanDerWaalsContact ND2-OG1 3.08Å; N76-G80 VanDerWaalsContact O-CA 3.27Å; N76-G80 WeakPolarHBondContact O-CA 3.3Å; N76-G80 PolarHBondContact O-N 2.97Å; N76-E81 PolarHBondContact N-O 2.8Å |
| 77 | P | 76.5 | Confident | 71 | Confident | 95 Ų | 95 | 87.2 Ų | 87.2 | 62% | 0.617 | 51% | 0.511 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -67.1 | -16.9 | -178.7 | 27.6 | -35.3 | 0 | 0 | 0 | 113.9 | W71 V75 | W71-P77 HydrophobicContact CE3-CG 3.92Å; W71-P77 HydrophobicContact CH2-CG 4.28Å; W71-P77 HydrophobicContact CZ3-CG 3.8Å; V75-P77 WeakPolarHBondContact O-CD 3.41Å |
| 78 | L | 70.9 | Confident | 71.1 | Confident | 155 Ų | 155 | 88.4 Ų | 88.4 | 81% | 0.812 | 51% | 0.511 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -91.5 | -38.1 | -179.6 | -61.8 | 173.9 | 0 | 0 | 0 | 112.8 | N76 | N76-L78 PolarHBondContact O-N 3.49Å; N76-L78 PolarHBondContact OD1-N 3.28Å |
| 79 | T | 70.6 | Confident | 71 | Confident | 64 Ų | 64 | 90 Ų | 90 | 39% | 0.393 | 52% | 0.516 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -107.8 | -15.8 | -176.1 | 62.1 | 0 | 0 | 0 | 0 | 113.7 | N76 E81 | N76-T79 WeakPolarHBondContact CB-OG1 3.26Å; N76-T79 VanDerWaalsContact CG-OG1 3.29Å; N76-T79 PolarHBondContact ND2-OG1 3.17Å; N76-T79 VanDerWaalsContact ND2-OG1 3.08Å; T79-E81 PolarHBondContact O-N 2.89Å; T79-E81 WeakPolarHBondContact OG1-CG 3.44Å; T79-E81 PolarHBondContact OG1-N 3.47Å |
| 80 | G | 76 | Confident | 70.5 | Confident | 50 Ų | 50 | 86.1 Ų | 86.1 | 52% | 0.515 | 51% | 0.506 | S | S | . | . | | | trans | 70.7 | 5.4 | -173.1 | 0 | 0 | 0 | 0 | 0 | 114.1 | N76 | N76-G80 VanDerWaalsContact O-CA 3.27Å; N76-G80 WeakPolarHBondContact O-CA 3.3Å; N76-G80 PolarHBondContact O-N 2.97Å |
| 81 | E | 76 | Confident | 70.1 | Confident | 105 Ų | 105 | 83.3 Ų | 83.3 | 49% | 0.491 | 50% | 0.504 | S | S | . | . | | | trans | -73.8 | 136.3 | -177.7 | -67.1 | -175.4 | 167.2 | 0 | 0 | 111.6 | V75 N76 T79 | V75-E81 WeakPolarHBondContact CA-O 3.44Å; N76-E81 PolarHBondContact N-O 2.8Å; T79-E81 PolarHBondContact O-N 2.89Å; T79-E81 WeakPolarHBondContact OG1-CG 3.44Å; T79-E81 PolarHBondContact OG1-N 3.47Å |
| 82 | I | 77.2 | Confident | 69.5 | Low | 135 Ų | 135 | 89.3 Ų | 89.3 | 69% | 0.692 | 53% | 0.526 | S | S | * | . | B | Isolated β-bridge | trans | -98.5 | 124.7 | 176.8 | -52.5 | 176.7 | 0 | 0 | 0 | 108 | N74 V75 | N74-I82 WeakPolarHBondContact O-CA 3.33Å; V75-I82 HydrophobicContact CG2-CG1 4.18Å |
| 83 | G | 70.9 | Confident | 68.1 | Low | 52 Ų | 52 | 91.8 Ų | 91.8 | 54% | 0.536 | 52% | 0.523 | S | S | . | . | S | Bend | trans | 92.7 | 9.8 | 173.3 | 0 | 0 | 0 | 0 | 0 | 116.8 | N74 | N74-G83 VanDerWaalsContact ND2-CA 3.35Å; N74-G83 WeakPolarHBondContact ND2-CA 3.27Å; N74-G83 PolarHBondContact ND2-N 2.7Å; N74-G83 PolarHBondContact O-N 2.98Å; N74-G83 VanDerWaalsContact O-N 3.13Å |
| 84 | G | 73.3 | Confident | 67.3 | Low | 28 Ų | 28 | 88.7 Ų | 88.7 | 29% | 0.289 | 51% | 0.513 | S | S | . | . | | | trans | -76.5 | 157.2 | 171.7 | 0 | 0 | 0 | 0 | 0 | 113.4 | | |
| 85 | P | 70.9 | Confident | 66.8 | Low | 99 Ų | 99 | 92.4 Ų | 92.4 | 64% | 0.643 | 53% | 0.533 | S | S | * | . | | | trans | -60.5 | 141.6 | 172.3 | 26.7 | -33.2 | 0 | 0 | 0 | 110.7 | G87 P90 | P85-G87 PolarHBondContact O-N 3.22Å; P85-G87 VanDerWaalsContact O-N 3.17Å; P85-P90 HydrophobicContact CG-CG 4.36Å |
| 86 | A | 64.7 | Low | 66.2 | Low | 26 Ų | 26 | 100.3 Ų | 100.3 | 22% | 0.215 | 56% | 0.558 | C | S | . | * | S | Bend | trans | -69 | 113.8 | 174.1 | 0 | 0 | 0 | 0 | 0 | 109.5 | L68 Q69 | L68-A86 HydrophobicContact CB-CB 4.04Å; L68-A86 VanDerWaalsContact CB-O 3.28Å; L68-A86 WeakPolarHBondContact CB-O 3.39Å; L68-A86 WeakPolarHBondContact CD2-O 3.35Å; Q69-A86 VanDerWaalsContact O-CB 3.3Å; Q69-A86 WeakPolarHBondContact O-CB 3.33Å |
| 87 | G | 65.5 | Low | 65.6 | Low | 13 Ų | 13 | 106.3 Ų | 106.3 | 13% | 0.134 | 59% | 0.585 | C | S | . | * | S | Bend | trans | 159.3 | 165.5 | 174.7 | 0 | 0 | 0 | 0 | 0 | 113.6 | P85 E89 | P85-G87 PolarHBondContact O-N 3.22Å; P85-G87 VanDerWaalsContact O-N 3.17Å; G87-E89 PolarHBondContact O-N 3.45Å |
| 88 | P | 64.8 | Low | 64.7 | Low | 119 Ų | 119 | 112.7 Ų | 112.7 | 77% | 0.773 | 60% | 0.597 | S | S | * | * | S | Bend | trans | -60.2 | 120.8 | 166.1 | 26.8 | -31.8 | 0 | 0 | 0 | 107.7 | P90 | P88-P90 WeakPolarHBondContact O-CD 3.32Š|
| 89 | E | 64.7 | Low | 64 | Low | 122 Ų | 122 | 113.5 Ų | 113.5 | 57% | 0.57 | 59% | 0.594 | S | S | * | * | | | trans | -20.7 | 98 | -179.4 | -76.2 | -96.2 | 143.8 | 0 | 0 | 113 | G87 T91 | G87-E89 PolarHBondContact O-N 3.45Å; E89-T91 VanDerWaalsContact C-N 3.27Å; E89-T91 PolarHBondContact O-N 3.13Å |
| 90 | P | 58.5 | Low | 63.5 | Low | 91 Ų | 91 | 113.2 Ų | 113.2 | 59% | 0.591 | 60% | 0.604 | S | S | * | * | | | trans | -71.2 | 94.7 | 165.6 | 27.3 | -28 | 0 | 0 | 0 | 106.7 | P85 P88 R92 | P85-P90 HydrophobicContact CG-CG 4.36Å; P88-P90 WeakPolarHBondContact O-CD 3.32Å; P90-R92 PolarHBondContact O-N 3.13Å |
| 91 | T | 59.4 | Low | 63 | Low | 117 Ų | 117 | 119.4 Ų | 119.4 | 72% | 0.718 | 61% | 0.612 | S | S | * | * | | | trans | -3.1 | 102.1 | 168.5 | 26.1 | 0 | 0 | 0 | 0 | 114.4 | E89 Y93 | E89-T91 VanDerWaalsContact C-N 3.27Å; E89-T91 PolarHBondContact O-N 3.13Å; T91-Y93 PolarHBondContact O-N 3.1Å |
| 92 | R | 57.4 | Low | 62.8 | Low | 208 Ų | 208 | 120.9 Ų | 120.9 | 79% | 0.785 | 63% | 0.628 | S | S | * | * | S | Bend | trans | 22.9 | 13 | 138 | -145.7 | -162.3 | 160.4 | 98.8 | 0 | 121.8 | P90 | P90-R92 PolarHBondContact O-N 3.13Š|
| 93 | Y | 43.7 | Very low | 62.6 | Low | 154 Ų | 154 | 119.4 Ų | 119.4 | 60% | 0.604 | 63% | 0.625 | S | S | * | * | | | trans | -152.1 | 69.5 | -170 | -65.4 | -73 | 0 | 0 | 0 | 110.8 | T91 | T91-Y93 PolarHBondContact O-N 3.1Š|
| 94 | S | 58.1 | Low | 63.2 | Low | 87 Ų | 87 | 124 Ų | 124 | 61% | 0.608 | 64% | 0.638 | S | S | * | * | S | Bend | trans | -142.5 | 5.2 | 150.5 | -67.3 | 0 | 0 | 0 | 0 | 111.9 | | |
| 95 | D | 60.9 | Low | 62.8 | Low | 153 Ų | 153 | 135.4 Ų | 135.4 | 82% | 0.818 | 68% | 0.68 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -94.3 | -1.1 | -176.7 | -80.1 | -29.2 | 0 | 0 | 0 | 114.8 | E97 | D95-E97 VanDerWaalsContact C-N 3.32Š|
| 96 | W | 58.2 | Low | 62.4 | Low | 217 Ų | 217 | 137.3 Ų | 137.3 | 82% | 0.822 | 68% | 0.682 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -93.2 | 0.7 | 166.1 | -64.5 | 0.3 | 0 | 0 | 0 | 111.9 | | |
| 97 | E | 58.7 | Low | 62.3 | Low | 142 Ų | 142 | 143.1 Ų | 143.1 | 66% | 0.664 | 71% | 0.706 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -125.6 | 21.8 | -152.2 | -137.4 | -175.6 | -159.1 | 0 | 0 | 114.6 | D95 K99 | D95-E97 VanDerWaalsContact C-N 3.32Å; E97-K99 PolarHBondContact O-N 3.46Å |
| 98 | R | 57.2 | Low | 62.1 | Low | 230 Ų | 230 | 150.3 Ų | 150.3 | 87% | 0.868 | 74% | 0.738 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -69.1 | 65.5 | 146.6 | -78.4 | -164.2 | 172.8 | 90.6 | -1.2 | 109.1 | | |
| 99 | K | 57.2 | Low | 61.9 | Low | 171 Ų | 171 | 152.2 Ų | 152.2 | 74% | 0.743 | 74% | 0.736 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 65.1 | 25.4 | 173.9 | -55.8 | -176.6 | 174.9 | -175.8 | 0 | 116.7 | E97 R101 | E97-K99 PolarHBondContact O-N 3.46Å; K99-R101 PolarHBondContact O-N 3.23Å |
| 100 | G | 59.8 | Low | 61.8 | Low | 59 Ų | 59 | 154.1 Ų | 154.1 | 61% | 0.608 | 75% | 0.746 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 49.2 | 31.9 | 176.9 | 0 | 0 | 0 | 0 | 0 | 113 | V102 | G100-V102 PolarHBondContact O-N 3.44Š|
| 101 | R | 66.7 | Low | 62 | Low | 180 Ų | 180 | 158.3 Ų | 158.3 | 68% | 0.679 | 76% | 0.757 | S | S | * | * | | | trans | -89 | 96.4 | -168.5 | -154.7 | -160 | -67.3 | 166.5 | -3.3 | 107.8 | K99 T103 | K99-R101 PolarHBondContact O-N 3.23Å; R101-T103 HydrophobicContact CG-CG2 4.49Å; R101-T103 PolarHBondContact O-N 3.13Å; R101-T103 VanDerWaalsContact O-N 3.13Å |
| 102 | V | 71.8 | Confident | 62.2 | Low | 135 Ų | 135 | 161.2 Ų | 161.2 | 82% | 0.818 | 76% | 0.759 | S | S | * | * | | | trans | -65.8 | 107.4 | 161.2 | -178.8 | 0 | 0 | 0 | 0 | 106.2 | G100 | G100-V102 PolarHBondContact O-N 3.44Š|
| 103 | T | 72.6 | Confident | 62.5 | Low | 105 Ų | 105 | 157.6 Ų | 157.6 | 64% | 0.644 | 76% | 0.757 | S | S | * | * | | | trans | -86.1 | 113.3 | 168.8 | 51.1 | 0 | 0 | 0 | 0 | 107.4 | R101 | R101-T103 HydrophobicContact CG-CG2 4.49Å; R101-T103 PolarHBondContact O-N 3.13Å; R101-T103 VanDerWaalsContact O-N 3.13Å |
| 104 | D | 82.4 | Confident | 64.1 | Low | 149 Ų | 149 | 157.9 Ų | 157.9 | 80% | 0.797 | 77% | 0.77 | S | S | * | * | | | trans | -114.5 | 131.1 | 170.1 | -167 | 33.8 | 0 | 0 | 0 | 107.4 | | |
| 105 | F | 65.4 | Low | 64.6 | Low | 267 Ų | 267 | 164.4 Ų | 164.4 | 100% | 1.171 | 79% | 0.785 | S | S | * | * | | | trans | -129.8 | 0 | 172.3 | -81.9 | -70.3 | 0 | 0 | 0 | 108 | | |