| 1 | M | 53.8 | Low | 59.9 | Low | 238 Ų | 238 | 158.4 Ų | 158.4 | 100% | 1.172 | 82% | 0.816 | S | S | * | * | | | | 0 | 79.5 | 0 | -58 | -61.8 | -85.9 | 0 | 0 | 108.3 | | |
| 2 | G | 61.7 | Low | 58.7 | Low | 77 Ų | 77 | 153.3 Ų | 153.3 | 79% | 0.794 | 82% | 0.815 | S | S | * | * | | | trans | -110.6 | 113.1 | 179.7 | 0 | 0 | 0 | 0 | 0 | 109.3 | H4 | G2-H4 PolarHBondContact O-N 3.33Š|
| 3 | Q | 74.8 | Confident | 57.6 | Low | 173 Ų | 173 | 153.2 Ų | 153.2 | 81% | 0.808 | 82% | 0.815 | S | S | * | * | | | trans | -74.2 | 116.8 | 178.8 | 52.8 | -119 | 35.2 | 0 | 0 | 112.2 | | |
| 4 | H | 58.9 | Low | 57 | Low | 163 Ų | 163 | 150.7 Ų | 150.7 | 76% | 0.755 | 82% | 0.816 | S | S | * | * | | | trans | -71 | 119.4 | 159.5 | 56.5 | 162.6 | 0 | 0 | 0 | 111.7 | G2 V6 | G2-H4 PolarHBondContact O-N 3.33Å; H4-V6 PolarHBondContact O-N 3.45Å |
| 5 | L | 66.5 | Low | 56.1 | Low | 162 Ų | 162 | 154.3 Ų | 154.3 | 85% | 0.848 | 82% | 0.821 | S | S | * | * | | | trans | -79.5 | 98.1 | 165.3 | -82.6 | 121.9 | 0 | 0 | 0 | 109 | K7 | L5-K7 PolarHBondContact O-N 3.09Š|
| 6 | V | 57.7 | Low | 55.5 | Low | 92 Ų | 92 | 150.5 Ų | 150.5 | 56% | 0.558 | 82% | 0.818 | S | S | * | * | | | trans | -77.9 | 110.1 | 168.8 | 179.7 | 0 | 0 | 0 | 0 | 108.4 | H4 R8 | H4-V6 PolarHBondContact O-N 3.45Å; V6-R8 HydrophobicContact CG1-CG 3.84Å |
| 7 | K | 72.4 | Confident | 54.8 | Low | 202 Ų | 202 | 148.8 Ų | 148.8 | 88% | 0.878 | 82% | 0.82 | S | S | * | * | | | trans | -94.1 | 117.8 | 159.7 | -76.4 | 179.5 | 166.7 | -179.5 | 0 | 107.8 | L5 | L5-K7 PolarHBondContact O-N 3.09Š|
| 8 | R | 58.6 | Low | 54.4 | Low | 218 Ų | 218 | 146.3 Ų | 146.3 | 82% | 0.823 | 82% | 0.815 | S | S | * | * | | | trans | -93.6 | 171 | 171.3 | -61.5 | -171.6 | -178.4 | 117.1 | -1.7 | 110.1 | V6 | V6-R8 HydrophobicContact CG1-CG 3.84Š|
| 9 | E | 47.8 | Very low | 54 | Low | 180 Ų | 180 | 145.1 Ų | 145.1 | 84% | 0.841 | 81% | 0.814 | S | S | * | * | | | trans | 92.9 | 134.2 | 168.5 | -69 | -172.3 | 133.5 | 0 | 0 | 117.3 | | |
| 10 | T | 54.8 | Low | 53.4 | Low | 114 Ų | 114 | 147 Ų | 147 | 70% | 0.699 | 82% | 0.816 | S | S | * | * | | | cis | -168.7 | 146 | -19.7 | 18.5 | 0 | 0 | 0 | 0 | 104.7 | | |
| 11 | P | 51.6 | Low | 53 | Low | 123 Ų | 123 | 145.6 Ų | 145.6 | 80% | 0.799 | 81% | 0.813 | S | S | * | * | | | trans | -77.3 | 122 | 171.3 | 30.2 | -30.3 | 0 | 0 | 0 | 110.3 | | |
| 12 | A | 45.2 | Very low | 52.4 | Low | 98 Ų | 98 | 143.7 Ų | 143.7 | 81% | 0.81 | 80% | 0.799 | S | S | * | * | | | trans | -92.2 | 100.8 | 167.1 | 0 | 0 | 0 | 0 | 0 | 109.1 | | |
| 13 | D | 45.2 | Very low | 51.5 | Low | 151 Ų | 151 | 144.6 Ų | 144.6 | 81% | 0.807 | 80% | 0.798 | S | S | * | * | | | trans | -52 | 131.4 | 155.2 | -96.6 | -75.7 | 0 | 0 | 0 | 110.5 | | |
| 14 | S | 49.2 | Very low | 49.4 | Very low | 119 Ų | 119 | 142.9 Ų | 142.9 | 83% | 0.832 | 80% | 0.8 | S | S | * | * | | | trans | -163.4 | 97.4 | 154.6 | -83.9 | 0 | 0 | 0 | 0 | 113 | | |
| 15 | K | 43.2 | Very low | 48.5 | Very low | 204 Ų | 204 | 140 Ų | 140 | 89% | 0.887 | 80% | 0.804 | S | S | * | * | | | | 78.4 | 117.3 | 125.6 | -157.5 | 167.8 | -177.1 | 173.6 | 0 | 119.5 | | |
| 16 | A | 46.7 | Very low | 46.9 | Very low | 94 Ų | 94 | 136.7 Ų | 136.7 | 78% | 0.777 | 80% | 0.801 | S | S | * | * | | | trans | -49.2 | 150.7 | 167.7 | 0 | 0 | 0 | 0 | 0 | 115.5 | | |
| 17 | S | 42.8 | Very low | 45.9 | Very low | 121 Ų | 121 | 136.4 Ų | 136.4 | 85% | 0.846 | 81% | 0.808 | S | S | * | * | | | trans | -150.8 | 103.8 | 148.9 | -173.5 | 0 | 0 | 0 | 0 | 110.5 | | |
| 18 | S | 47.9 | Very low | 44.1 | Very low | 104 Ų | 104 | 135.9 Ų | 135.9 | 73% | 0.727 | 81% | 0.808 | S | S | * | * | | | trans | -103.3 | 144.4 | 156 | 176.5 | 0 | 0 | 0 | 0 | 107.3 | | |
| 19 | P | 47.9 | Very low | 42.9 | Very low | 123 Ų | 123 | 131.8 Ų | 131.8 | 80% | 0.799 | 81% | 0.808 | S | S | * | * | | | | -140.7 | 161.3 | 112 | 30.5 | -13.4 | 0 | 0 | 0 | 115.8 | | |
| 20 | E | 40.6 | Very low | 42.8 | Very low | 183 Ų | 183 | 128.6 Ų | 128.6 | 86% | 0.855 | 80% | 0.803 | S | S | * | * | | | trans | -63.6 | 177 | -170.9 | -103.4 | -177.3 | 120.3 | 0 | 0 | 119.5 | | |
| 21 | P | 46.4 | Very low | 41.9 | Very low | 118 Ų | 118 | 131.5 Ų | 131.5 | 77% | 0.766 | 81% | 0.806 | S | S | * | * | | | trans | -91.9 | 166.7 | -158.8 | 38.5 | -37.8 | 0 | 0 | 0 | 115.1 | | |
| 22 | K | 39.5 | Very low | 41.2 | Very low | 199 Ų | 199 | 132.9 Ų | 132.9 | 87% | 0.865 | 80% | 0.801 | S | S | * | * | | | trans | -128.1 | 114.1 | 169.2 | -164.6 | 177.1 | -176.3 | -177 | 0 | 111.2 | | |
| 23 | A | 42.9 | Very low | 41 | Very low | 95 Ų | 95 | 132.4 Ų | 132.4 | 79% | 0.785 | 80% | 0.797 | S | S | * | * | | | trans | -78.9 | 144.1 | 168.7 | 0 | 0 | 0 | 0 | 0 | 111.2 | | |
| 24 | T | 32.5 | Very low | 40.9 | Very low | 138 Ų | 138 | 129.8 Ų | 129.8 | 85% | 0.847 | 80% | 0.797 | S | S | * | * | | | trans | -151.9 | 126 | 150.5 | -0.9 | 0 | 0 | 0 | 0 | 109.3 | | |
| 25 | A | 39.4 | Very low | 40.9 | Very low | 102 Ų | 102 | 132.7 Ų | 132.7 | 84% | 0.843 | 80% | 0.798 | S | S | * | * | | | trans | -96.3 | 159.4 | -175.5 | 0 | 0 | 0 | 0 | 0 | 112.3 | | |
| 26 | A | 33.6 | Very low | 41.1 | Very low | 93 Ų | 93 | 128.1 Ų | 128.1 | 77% | 0.769 | 79% | 0.789 | S | S | * | * | | | trans | 175 | 114.7 | 140.4 | 0 | 0 | 0 | 0 | 0 | 108.4 | | |
| 27 | A | 35.9 | Very low | 41.4 | Very low | 86 Ų | 86 | 132.8 Ų | 132.8 | 71% | 0.711 | 79% | 0.794 | S | S | * | * | | | | 89.9 | 128.4 | 102.1 | 0 | 0 | 0 | 0 | 0 | 110.7 | | |
| 28 | E | 34.3 | Very low | 42.2 | Very low | 190 Ų | 190 | 130.5 Ų | 130.5 | 89% | 0.888 | 78% | 0.778 | S | S | * | * | | | cis | -167.5 | 148.7 | 28.9 | -100.8 | 150.2 | -157.3 | 0 | 0 | 109.9 | | |
| 29 | T | 34.4 | Very low | 42.7 | Very low | 133 Ų | 133 | 131 Ų | 131 | 82% | 0.816 | 78% | 0.779 | S | S | * | * | | | trans | -84.6 | 161.7 | 163.4 | -12.9 | 0 | 0 | 0 | 0 | 109.5 | | |
| 30 | P | 45.6 | Very low | 43.1 | Very low | 112 Ų | 112 | 131.7 Ų | 131.7 | 73% | 0.727 | 78% | 0.776 | S | S | * | * | | | | -159.4 | 166.4 | 63.2 | 41.4 | -18.6 | 0 | 0 | 0 | 119.6 | | |
| 31 | K | 35.8 | Very low | 43.9 | Very low | 175 Ų | 175 | 130.4 Ų | 130.4 | 76% | 0.761 | 77% | 0.77 | S | S | * | * | | | trans | 56.2 | 145.5 | 141.2 | -92.5 | -175.2 | 153.5 | -139.3 | 0 | 120.7 | | |
| 32 | E | 37.1 | Very low | 44.6 | Very low | 152 Ų | 152 | 130.1 Ų | 130.1 | 71% | 0.71 | 77% | 0.766 | S | S | * | * | | | cis | -179.8 | 156 | 21.6 | 161.2 | 159.7 | -169.3 | 0 | 0 | 110.6 | | |
| 33 | A | 40.7 | Very low | 45.7 | Very low | 88 Ų | 88 | 128.9 Ų | 128.9 | 73% | 0.727 | 76% | 0.761 | S | S | * | * | | | trans | 91 | 124.5 | 150 | 0 | 0 | 0 | 0 | 0 | 123.6 | | |
| 34 | A | 42 | Very low | 46.6 | Very low | 97 Ų | 97 | 126.6 Ų | 126.6 | 80% | 0.802 | 75% | 0.747 | S | S | * | * | | | trans | 73.6 | 137.1 | 145.4 | 0 | 0 | 0 | 0 | 0 | 118.1 | | |
| 35 | E | 49.1 | Very low | 47.9 | Very low | 180 Ų | 180 | 128.2 Ų | 128.2 | 84% | 0.841 | 75% | 0.749 | S | S | * | * | | | cis | -161.9 | 176.4 | -3.7 | -133.1 | -160.8 | 135.1 | 0 | 0 | 105.3 | E37 | E35-E37 PolarHBondContact O-N 3.08Š|
| 36 | P | 47.3 | Very low | 48.9 | Very low | 108 Ų | 108 | 129.2 Ų | 129.2 | 70% | 0.701 | 74% | 0.744 | S | S | * | * | | | trans | -65.7 | 128.8 | -146.5 | 31.1 | -37 | 0 | 0 | 0 | 114.3 | S38 | P36-S38 PolarHBondContact O-N 3Š|
| 37 | E | 53.3 | Low | 50.4 | Low | 192 Ų | 192 | 133.3 Ų | 133.3 | 90% | 0.897 | 75% | 0.748 | S | S | * | * | | | trans | -55.8 | 107.3 | 158.2 | -72.7 | 176.9 | 162.6 | 0 | 0 | 107.8 | E35 P39 | E35-E37 PolarHBondContact O-N 3.08Å; E37-P39 VanDerWaalsContact O-CD 3.31Å; E37-P39 WeakPolarHBondContact O-CD 3.45Å |
| 38 | S | 60.2 | Low | 51.8 | Low | 72 Ų | 72 | 133 Ų | 133 | 50% | 0.503 | 75% | 0.745 | S | S | . | * | | | trans | -59.6 | 117.9 | 171.6 | 47.3 | 0 | 0 | 0 | 0 | 108.3 | P36 D40 | P36-S38 PolarHBondContact O-N 3Å; S38-D40 PolarHBondContact O-N 3.35Å |
| 39 | P | 57.5 | Low | 53.4 | Low | 114 Ų | 114 | 130 Ų | 130 | 74% | 0.74 | 74% | 0.735 | S | S | * | * | G | 310 helix | trans | -72.7 | 2 | -179.3 | 30.8 | -35.8 | 0 | 0 | 0 | 113 | E37 E41 V42 | E37-P39 VanDerWaalsContact O-CD 3.31Å; E37-P39 WeakPolarHBondContact O-CD 3.45Å; P39-E41 VanDerWaalsContact C-N 3.28Å; P39-E41 PolarHBondContact O-N 2.94Å; P39-V42 WeakPolarHBondContact O-CG2 3.29Å |
| 40 | D | 57.6 | Low | 54.8 | Low | 138 Ų | 138 | 127.8 Ų | 127.8 | 74% | 0.738 | 73% | 0.731 | S | S | * | * | G | 310 helix | trans | -91.6 | 21.1 | -173.5 | -148.3 | 41.3 | 0 | 0 | 0 | 113.3 | S38 | S38-D40 PolarHBondContact O-N 3.35Š|
| 41 | E | 56.9 | Low | 55.9 | Low | 156 Ų | 156 | 129.6 Ų | 129.6 | 73% | 0.729 | 73% | 0.727 | S | S | * | * | G | 310 helix | trans | -92.9 | -0.5 | 163.4 | -69.7 | -174.9 | 172.5 | 0 | 0 | 112.4 | P39 F43 G44 | P39-E41 VanDerWaalsContact C-N 3.28Å; P39-E41 PolarHBondContact O-N 2.94Å; E41-F43 PolarHBondContact O-N 2.99Å; E41-F43 VanDerWaalsContact O-N 3.14Å; E41-G44 PolarHBondContact O-N 3.12Å |
| 42 | V | 61.8 | Low | 57.3 | Low | 112 Ų | 112 | 130 Ų | 130 | 68% | 0.679 | 73% | 0.732 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -62.3 | -20.8 | 176.4 | 166.5 | 0 | 0 | 0 | 0 | 112.2 | P39 | P39-V42 WeakPolarHBondContact O-CG2 3.29Š|
| 43 | F | 61.8 | Low | 58.5 | Low | 173 Ų | 173 | 128.9 Ų | 128.9 | 76% | 0.759 | 73% | 0.731 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -124 | 52 | 169.9 | -54.3 | -79.1 | 0 | 0 | 0 | 110.5 | E41 L45 | E41-F43 PolarHBondContact O-N 2.99Å; E41-F43 VanDerWaalsContact O-N 3.14Å; F43-L45 PolarHBondContact O-N 3.29Å; F43-L45 VanDerWaalsContact O-N 3.14Å |
| 44 | G | 60.9 | Low | 59.6 | Low | 48 Ų | 48 | 131.7 Ų | 131.7 | 50% | 0.495 | 73% | 0.733 | S | S | . | * | | | trans | -46.6 | 124.4 | 167.9 | 0 | 0 | 0 | 0 | 0 | 109.6 | E41 V46 | E41-G44 PolarHBondContact O-N 3.12Å; G44-V46 VanDerWaalsContact C-N 3.29Å; G44-V46 VanDerWaalsContact O-CG2 3.3Å; G44-V46 WeakPolarHBondContact O-CG2 3.28Å; G44-V46 PolarHBondContact O-N 2.99Å |
| 45 | L | 61.3 | Low | 60.6 | Low | 172 Ų | 172 | 129.9 Ų | 129.9 | 90% | 0.901 | 72% | 0.724 | S | S | * | * | | | trans | -24.1 | 82.4 | -175.3 | -174 | 67.1 | 0 | 0 | 0 | 113.2 | F43 E47 | F43-L45 PolarHBondContact O-N 3.29Å; F43-L45 VanDerWaalsContact O-N 3.14Å; L45-E47 VanDerWaalsContact C-N 3.28Å; L45-E47 PolarHBondContact O-N 2.75Å |
| 46 | V | 60.2 | Low | 61.2 | Low | 122 Ų | 122 | 127 Ų | 127 | 74% | 0.739 | 72% | 0.723 | S | S | * | * | | | trans | -77.7 | 94.8 | 171.9 | 179.1 | 0 | 0 | 0 | 0 | 103.8 | G44 A48 | G44-V46 VanDerWaalsContact C-N 3.29Å; G44-V46 VanDerWaalsContact O-CG2 3.3Å; G44-V46 WeakPolarHBondContact O-CG2 3.28Å; G44-V46 PolarHBondContact O-N 2.99Å; V46-A48 PolarHBondContact O-N 3.03Å |
| 47 | E | 64.2 | Low | 62 | Low | 180 Ų | 180 | 129.6 Ų | 129.6 | 84% | 0.841 | 73% | 0.729 | S | S | * | * | | | trans | -54.6 | 101.3 | 162.1 | -157.1 | 179.3 | -162.4 | 0 | 0 | 105.5 | L45 D49 | L45-E47 VanDerWaalsContact C-N 3.28Å; L45-E47 PolarHBondContact O-N 2.75Å; E47-D49 PolarHBondContact O-N 3.42Å; E47-D49 VanDerWaalsContact O-N 3.13Å |
| 48 | A | 65.8 | Low | 62.5 | Low | 78 Ų | 78 | 125.6 Ų | 125.6 | 65% | 0.645 | 72% | 0.722 | S | S | * | * | | | trans | -57.2 | 124.5 | -177.7 | 0 | 0 | 0 | 0 | 0 | 106.8 | V46 A50 | V46-A48 PolarHBondContact O-N 3.03Å; A48-A50 PolarHBondContact O-N 3.4Å |
| 49 | D | 68.4 | Low | 62.8 | Low | 127 Ų | 127 | 130.5 Ų | 130.5 | 68% | 0.679 | 74% | 0.737 | S | S | * | * | | | trans | -58.2 | 94.1 | 173.4 | 176.6 | 25.5 | 0 | 0 | 0 | 107.6 | E47 K51 | E47-D49 PolarHBondContact O-N 3.42Å; E47-D49 VanDerWaalsContact O-N 3.13Å; D49-K51 PolarHBondContact O-N 2.88Å; D49-K51 WeakPolarHBondContact OD1-CG 3.33Å; D49-K51 PolarHBondContact OD1-N 2.94Å; D49-K51 WeakPolarHBondContact OD2-CD 3.26Å |
| 50 | A | 63.3 | Low | 63.2 | Low | 88 Ų | 88 | 134.3 Ų | 134.3 | 73% | 0.727 | 74% | 0.742 | S | S | * | * | | | trans | -74.7 | 29.4 | -179 | 0 | 0 | 0 | 0 | 0 | 110.9 | A48 Q52 | A48-A50 PolarHBondContact O-N 3.4Å; A50-Q52 VanDerWaalsContact C-N 3.27Å; A50-Q52 PolarHBondContact O-N 2.95Å |
| 51 | K | 67.8 | Low | 63.6 | Low | 149 Ų | 149 | 133.4 Ų | 133.4 | 65% | 0.648 | 74% | 0.744 | S | S | * | * | | | trans | -59.6 | 98.3 | 162.4 | -96 | 169.6 | 178.7 | -87.8 | 0 | 107.5 | D49 N53 | D49-K51 PolarHBondContact O-N 2.88Å; D49-K51 WeakPolarHBondContact OD1-CG 3.33Å; D49-K51 PolarHBondContact OD1-N 2.94Å; D49-K51 WeakPolarHBondContact OD2-CD 3.26Å; K51-N53 PolarHBondContact O-N 3.22Å; K51-N53 PolarHBondContact O-OD1 3.28Å |
| 52 | Q | 65.1 | Low | 64.2 | Low | 184 Ų | 184 | 129.7 Ų | 129.7 | 86% | 0.86 | 74% | 0.74 | S | S | * | * | | | trans | -68 | 63.7 | 165.2 | -58.6 | -166.6 | -66.8 | 0 | 0 | 109.3 | A50 N54 | A50-Q52 VanDerWaalsContact C-N 3.27Å; A50-Q52 PolarHBondContact O-N 2.95Å; Q52-N54 PolarHBondContact O-N 3.12Å |
| 53 | N | 62.6 | Low | 64.2 | Low | 129 Ų | 129 | 130.9 Ų | 130.9 | 69% | 0.69 | 75% | 0.747 | S | S | * | * | | | trans | -74 | -14 | 171.5 | 56 | 12.6 | 0 | 0 | 0 | 111.7 | K51 G55 | K51-N53 PolarHBondContact O-N 3.22Å; K51-N53 PolarHBondContact O-OD1 3.28Å; N53-G55 VanDerWaalsContact C-N 3.29Å; N53-G55 PolarHBondContact O-N 3.49Å |
| 54 | N | 64.6 | Low | 63.9 | Low | 147 Ų | 147 | 128.1 Ų | 128.1 | 79% | 0.786 | 74% | 0.744 | S | S | * | * | | | trans | -91 | 57.9 | 172.3 | -64.1 | -21 | 0 | 0 | 0 | 110.9 | Q52 C56 | Q52-N54 PolarHBondContact O-N 3.12Å; N54-C56 PolarHBondContact O-N 2.8Å |
| 55 | G | 63.2 | Low | 64.2 | Low | 59 Ų | 59 | 132.8 Ų | 132.8 | 61% | 0.608 | 76% | 0.758 | S | S | * | * | | | trans | -53.7 | 124.6 | 164.3 | 0 | 0 | 0 | 0 | 0 | 108.7 | N53 I57 | N53-G55 VanDerWaalsContact C-N 3.29Å; N53-G55 PolarHBondContact O-N 3.49Å; G55-I57 PolarHBondContact O-N 3.39Å |
| 56 | C | 60.5 | Low | 64 | Low | 120 Ų | 120 | 129.9 Ų | 129.9 | 81% | 0.811 | 75% | 0.752 | S | S | * | * | | | trans | -55.6 | 113.8 | 176.8 | 179.7 | 0 | 0 | 0 | 0 | 109 | N54 S58 | N54-C56 PolarHBondContact O-N 2.8Å; C56-S58 PolarHBondContact O-N 2.92Å |
| 57 | I | 64.9 | Low | 64.1 | Low | 161 Ų | 161 | 131.5 Ų | 131.5 | 83% | 0.826 | 76% | 0.763 | S | S | * | * | | | trans | -72.6 | 87.1 | 168.5 | 43.5 | 165.1 | 0 | 0 | 0 | 108.1 | G55 E59 | G55-I57 PolarHBondContact O-N 3.39Å; I57-E59 PolarHBondContact O-N 3.34Å |
| 58 | S | 63.6 | Low | 63.6 | Low | 109 Ų | 109 | 125.9 Ų | 125.9 | 76% | 0.762 | 75% | 0.752 | S | S | * | * | | | trans | -76.3 | 65.2 | 169.6 | 173.2 | 0 | 0 | 0 | 0 | 109.8 | C56 | C56-S58 PolarHBondContact O-N 2.92Š|
| 59 | E | 66.8 | Low | 63 | Low | 175 Ų | 175 | 127.9 Ų | 127.9 | 82% | 0.818 | 77% | 0.769 | S | S | * | * | | | trans | -130.5 | 104.8 | 160.6 | -73.4 | -165.8 | 166.9 | 0 | 0 | 108.8 | I57 P61 | I57-E59 PolarHBondContact O-N 3.34Å; E59-P61 WeakPolarHBondContact O-CD 3.3Å |
| 60 | K | 65.9 | Low | 62.6 | Low | 193 Ų | 193 | 128.9 Ų | 128.9 | 84% | 0.839 | 77% | 0.77 | S | S | * | * | P | Polyproline II helix | trans | -60.3 | 119.1 | 159.3 | 43.5 | 155.8 | -173.6 | 167.2 | 0 | 107.2 | A62 | K60-A62 PolarHBondContact O-N 2.89Å; K60-A62 VanDerWaalsContact O-N 3.16Å |
| 61 | P | 66.7 | Low | 62.4 | Low | 120 Ų | 120 | 127.4 Ų | 127.4 | 78% | 0.779 | 76% | 0.763 | S | S | * | * | P | Polyproline II helix | trans | -62.5 | 124.6 | 169.7 | 24.3 | -29.3 | 0 | 0 | 0 | 107.6 | E59 V63 | E59-P61 WeakPolarHBondContact O-CD 3.3Å; P61-V63 PolarHBondContact O-N 2.81Å |
| 62 | A | 68.6 | Low | 62.3 | Low | 78 Ų | 78 | 125.3 Ų | 125.3 | 65% | 0.645 | 76% | 0.764 | S | S | * | * | P | Polyproline II helix | trans | -64.2 | 122.9 | 176.2 | 0 | 0 | 0 | 0 | 0 | 108.5 | K60 T64 | K60-A62 PolarHBondContact O-N 2.89Å; K60-A62 VanDerWaalsContact O-N 3.16Å; A62-T64 PolarHBondContact O-N 3.44Å |
| 63 | V | 62.8 | Low | 62.3 | Low | 137 Ų | 137 | 127 Ų | 127 | 83% | 0.83 | 76% | 0.763 | S | S | * | * | | | trans | -63.5 | 110.1 | 172.6 | 179 | 0 | 0 | 0 | 0 | 106.8 | P61 | P61-V63 PolarHBondContact O-N 2.81Š|
| 64 | T | 55.6 | Low | 62.3 | Low | 115 Ų | 115 | 125.6 Ų | 125.6 | 71% | 0.706 | 75% | 0.752 | S | S | * | * | | | trans | -129 | 110.1 | 172.5 | 55.8 | 0 | 0 | 0 | 0 | 108.5 | A62 S66 | A62-T64 PolarHBondContact O-N 3.44Å; T64-S66 VanDerWaalsContact C-N 3.31Å; T64-S66 PolarHBondContact O-N 3.02Å |
| 65 | D | 65.8 | Low | 62.7 | Low | 145 Ų | 145 | 124.2 Ų | 124.2 | 78% | 0.775 | 75% | 0.751 | S | S | * | * | | | trans | -80 | 74.7 | 170.9 | 37.2 | -58.6 | 0 | 0 | 0 | 108.1 | | |
| 66 | S | 57.9 | Low | 62.6 | Low | 111 Ų | 111 | 130.7 Ų | 130.7 | 78% | 0.776 | 76% | 0.757 | S | S | * | * | | | trans | -154.5 | 114.3 | 171.3 | -79.5 | 0 | 0 | 0 | 0 | 113 | T64 G68 | T64-S66 VanDerWaalsContact C-N 3.31Å; T64-S66 PolarHBondContact O-N 3.02Å; S66-G68 PolarHBondContact O-N 2.77Å |
| 67 | T | 62.9 | Low | 63 | Low | 157 Ų | 157 | 130.3 Ų | 130.3 | 96% | 0.963 | 76% | 0.756 | S | S | * | * | | | trans | -48.7 | 119 | 162.5 | -58.5 | 0 | 0 | 0 | 0 | 111.4 | | |
| 68 | G | 53 | Low | 63.3 | Low | 61 Ų | 61 | 128.3 Ų | 128.3 | 63% | 0.629 | 75% | 0.753 | S | S | * | * | | | trans | -156.6 | 123.4 | 169 | 0 | 0 | 0 | 0 | 0 | 108.6 | S66 E70 | S66-G68 PolarHBondContact O-N 2.77Å; G68-E70 PolarHBondContact O-N 3.18Å |
| 69 | A | 53.3 | Low | 63.4 | Low | 120 Ų | 120 | 127.9 Ų | 127.9 | 99% | 0.992 | 76% | 0.757 | S | S | * | * | S | Bend | trans | -72.8 | 46.4 | -174.7 | 0 | 0 | 0 | 0 | 0 | 113.5 | | |
| 70 | E | 58.8 | Low | 63.6 | Low | 149 Ų | 149 | 124 Ų | 124 | 70% | 0.696 | 75% | 0.749 | S | S | * | * | | | trans | -107.8 | 96.8 | 161.6 | -166.1 | 163.5 | 173.2 | 0 | 0 | 106.2 | G68 | G68-E70 PolarHBondContact O-N 3.18Š|
| 71 | G | 61 | Low | 63.5 | Low | 56 Ų | 56 | 122.1 Ų | 122.1 | 58% | 0.577 | 75% | 0.754 | S | S | * | * | | | trans | -53.2 | 149.5 | 179 | 0 | 0 | 0 | 0 | 0 | 110.6 | R73 | G71-R73 PolarHBondContact O-N 2.87Å; G71-R73 VanDerWaalsContact O-N 3.12Å |
| 72 | P | 63.8 | Low | 63.3 | Low | 105 Ų | 105 | 119.5 Ų | 119.5 | 68% | 0.682 | 74% | 0.742 | S | S | * | * | | | trans | -47.3 | 125.3 | -178.1 | 14.1 | -27.3 | 0 | 0 | 0 | 109.7 | Q74 | P72-Q74 PolarHBondContact O-N 3.3Š|
| 73 | R | 65.5 | Low | 63.1 | Low | 221 Ų | 221 | 118.4 Ų | 118.4 | 83% | 0.834 | 73% | 0.726 | S | S | * | * | | | trans | -58.4 | 91.1 | 169.9 | -85 | -169.9 | -177 | -103.9 | -3.9 | 107.2 | G71 P75 | G71-R73 PolarHBondContact O-N 2.87Å; G71-R73 VanDerWaalsContact O-N 3.12Å; R73-P75 WeakPolarHBondContact O-CD 3.31Å |
| 74 | Q | 63.9 | Low | 63.3 | Low | 98 Ų | 98 | 117 Ų | 117 | 46% | 0.458 | 72% | 0.72 | S | S | . | * | | | trans | -62.5 | 128.4 | 176.5 | -65 | -62.7 | -45.8 | 0 | 0 | 106.8 | P72 W76 | P72-Q74 PolarHBondContact O-N 3.3Å; Q74-W76 HydrophobicContact CB-CE3 4.47Å; Q74-W76 PolarHBondContact O-N 2.77Å; Q74-W76 VanDerWaalsContact OE1-CZ3 3.25Å |
| 75 | P | 71.7 | Confident | 63.8 | Low | 118 Ų | 118 | 114.8 Ų | 114.8 | 77% | 0.766 | 70% | 0.703 | S | S | * | * | S | Bend | trans | -63.5 | -6.9 | 174.5 | -20.6 | 32.1 | 0 | 0 | 0 | 113.4 | R73 | R73-P75 WeakPolarHBondContact O-CD 3.31Š|
| 76 | W | 61.1 | Low | 63.9 | Low | 195 Ų | 195 | 112.3 Ų | 112.3 | 74% | 0.739 | 70% | 0.703 | S | S | * | * | S | Bend | trans | -93.3 | 138.5 | -172.2 | -43.8 | -34.4 | 0 | 0 | 0 | 110.1 | Q74 | Q74-W76 HydrophobicContact CB-CE3 4.47Å; Q74-W76 PolarHBondContact O-N 2.77Å; Q74-W76 VanDerWaalsContact OE1-CZ3 3.25Å |
| 77 | S | 70.1 | Confident | 64.8 | Low | 112 Ų | 112 | 111.3 Ų | 111.3 | 78% | 0.783 | 70% | 0.702 | S | S | * | * | P | Polyproline II helix | trans | -56.7 | 140.8 | 174.4 | -50.6 | 0 | 0 | 0 | 0 | 110.1 | A79 | S77-A79 PolarHBondContact O-N 3.23Š|
| 78 | P | 70.4 | Confident | 65.7 | Low | 119 Ų | 119 | 108.2 Ų | 108.2 | 77% | 0.773 | 68% | 0.682 | S | S | * | * | P | Polyproline II helix | trans | -55.2 | 140.5 | 174.5 | 24.1 | -33.1 | 0 | 0 | 0 | 109.3 | S80 | P78-S80 PolarHBondContact O-N 3.5Š|
| 79 | A | 66.8 | Low | 66.9 | Low | 101 Ų | 101 | 109.9 Ų | 109.9 | 84% | 0.835 | 68% | 0.682 | S | S | * | * | | | trans | -58.9 | 102.3 | 179.7 | 0 | 0 | 0 | 0 | 0 | 109.5 | S77 T81 | S77-A79 PolarHBondContact O-N 3.23Å; A79-T81 PolarHBondContact O-N 2.84Å |
| 80 | S | 69.3 | Low | 68.1 | Low | 93 Ų | 93 | 111.9 Ų | 111.9 | 65% | 0.65 | 66% | 0.664 | S | S | * | * | | | trans | -71.3 | 120.7 | 174.1 | 176.3 | 0 | 0 | 0 | 0 | 108.6 | P78 A82 | P78-S80 PolarHBondContact O-N 3.5Å; S80-A82 PolarHBondContact OG-N 3.13Å; S80-A82 PolarHBondContact OG-O 3.37Å; S80-A82 VanDerWaalsContact OG-O 3.13Å |
| 81 | T | 64.2 | Low | 69.3 | Low | 153 Ų | 153 | 110 Ų | 110 | 94% | 0.939 | 67% | 0.665 | S | S | * | * | | | trans | -74.9 | -15.9 | 170.3 | -9.7 | 0 | 0 | 0 | 0 | 111.9 | A79 D83 | A79-T81 PolarHBondContact O-N 2.84Å; T81-D83 PolarHBondContact O-N 3.43Å |
| 82 | A | 62.1 | Low | 70.2 | Confident | 65 Ų | 65 | 115.8 Ų | 115.8 | 54% | 0.537 | 68% | 0.677 | S | S | . | * | S | Bend | trans | -76.4 | 122.8 | 174.5 | 0 | 0 | 0 | 0 | 0 | 109.3 | S80 P84 | S80-A82 PolarHBondContact OG-N 3.13Å; S80-A82 PolarHBondContact OG-O 3.37Å; S80-A82 VanDerWaalsContact OG-O 3.13Å; A82-P84 VanDerWaalsContact O-CD 3.31Å; A82-P84 WeakPolarHBondContact O-CD 3.46Å |
| 83 | D | 65.3 | Low | 71.2 | Confident | 56 Ų | 56 | 118.7 Ų | 118.7 | 30% | 0.299 | 69% | 0.686 | S | S | . | * | | | trans | -63.6 | 115 | 168 | -164.3 | -11.3 | 0 | 0 | 0 | 107.6 | T81 D85 P89 R90 | T81-D83 PolarHBondContact O-N 3.43Å; D83-D85 PolarHBondContact O-N 2.61Å; D83-D85 PolarHBondContact OD1-N 3.12Å; D83-P89 VanDerWaalsContact OD2-CA 3.3Å; D83-P89 WeakPolarHBondContact OD2-CA 3.43Å; D83-R90 IonicContact OD1-NE 3.49Å; D83-R90 PolarHBondContact OD1-NE 2.71Å; D83-R90 PolarHBondContact OD2-N 3.21Å |
| 84 | P | 67.6 | Low | 71.9 | Confident | 108 Ų | 108 | 112.6 Ų | 112.6 | 70% | 0.701 | 67% | 0.672 | S | S | * | * | S | Bend | trans | -63.4 | -10.1 | -177.4 | 26.2 | -35.5 | 0 | 0 | 0 | 113 | A82 R90 | A82-P84 VanDerWaalsContact O-CD 3.31Å; A82-P84 WeakPolarHBondContact O-CD 3.46Å; P84-R90 VanDerWaalsContact CG-NH2 3.27Å |
| 85 | D | 64.9 | Low | 72.8 | Confident | 67 Ų | 67 | 115.4 Ų | 115.4 | 36% | 0.358 | 68% | 0.679 | S | S | . | * | | | trans | -127.2 | 75.3 | 178.2 | -165.9 | -4.8 | 0 | 0 | 0 | 110.7 | D83 A87 T88 | D83-D85 PolarHBondContact O-N 2.61Å; D83-D85 PolarHBondContact OD1-N 3.12Å; D85-A87 PolarHBondContact O-N 3.42Å; D85-A87 PolarHBondContact OD1-N 3.32Å; D85-T88 CarbonylContact O-C 3.09Å; D85-T88 PolarHBondContact O-N 2.84Å; D85-T88 VanDerWaalsContact O-N 3.14Å; D85-T88 VanDerWaalsContact O-O 3.09Å; D85-T88 PolarHBondContact OD1-N 3.41Å; D85-T88 PolarHBondContact OD1-OG1 3.03Å; D85-T88 VanDerWaalsContact OD1-OG1 3.07Å; D85-T88 WeakPolarHBondContact OD2-CB 3.17Å; D85-T88 PolarHBondContact OD2-OG1 2.69Å |
| 86 | A | 67.3 | Low | 73.3 | Confident | 94 Ų | 94 | 115.7 Ų | 115.7 | 78% | 0.777 | 67% | 0.673 | S | S | * | * | S | Bend | trans | -62.7 | -18.3 | 175.1 | 0 | 0 | 0 | 0 | 0 | 112.9 | | |
| 87 | A | 78.6 | Confident | 74.1 | Confident | 90 Ų | 90 | 116 Ų | 116 | 74% | 0.744 | 68% | 0.68 | S | S | * | * | S | Bend | trans | -79.3 | -32.6 | 176 | 0 | 0 | 0 | 0 | 0 | 111.7 | D85 | D85-A87 PolarHBondContact O-N 3.42Å; D85-A87 PolarHBondContact OD1-N 3.32Å |
| 88 | T | 80.8 | Confident | 74.3 | Confident | 91 Ų | 91 | 112 Ų | 112 | 56% | 0.558 | 65% | 0.652 | S | S | * | * | S | Bend | trans | -127.8 | 84 | 174 | 10.9 | 0 | 0 | 0 | 0 | 111 | D85 R90 | D85-T88 CarbonylContact O-C 3.09Å; D85-T88 PolarHBondContact O-N 2.84Å; D85-T88 VanDerWaalsContact O-N 3.14Å; D85-T88 VanDerWaalsContact O-O 3.09Å; D85-T88 PolarHBondContact OD1-N 3.41Å; D85-T88 PolarHBondContact OD1-OG1 3.03Å; D85-T88 VanDerWaalsContact OD1-OG1 3.07Å; D85-T88 WeakPolarHBondContact OD2-CB 3.17Å; D85-T88 PolarHBondContact OD2-OG1 2.69Å; T88-R90 PolarHBondContact O-N 3.35Å |
| 89 | P | 79.2 | Confident | 74.7 | Confident | 96 Ų | 96 | 111.3 Ų | 111.3 | 62% | 0.623 | 63% | 0.634 | S | S | * | * | P | Polyproline II helix | trans | -61.1 | 136.3 | -176.2 | 22 | -31.2 | 0 | 0 | 0 | 111.2 | D83 | D83-P89 VanDerWaalsContact OD2-CA 3.3Å; D83-P89 WeakPolarHBondContact OD2-CA 3.43Å |
| 90 | R | 78.3 | Confident | 75.2 | Confident | 162 Ų | 162 | 110.8 Ų | 110.8 | 61% | 0.611 | 62% | 0.617 | S | S | * | * | P | Polyproline II helix | trans | -61.1 | 139 | -179.7 | -66.3 | 176.7 | -176 | -161.7 | -4.4 | 110.6 | D83 P84 T88 H92 | D83-R90 IonicContact OD1-NE 3.49Å; D83-R90 PolarHBondContact OD1-NE 2.71Å; D83-R90 PolarHBondContact OD2-N 3.21Å; P84-R90 VanDerWaalsContact CG-NH2 3.27Å; T88-R90 PolarHBondContact O-N 3.35Å; R90-H92 PolarHBondContact O-N 3.3Å |
| 91 | P | 83.9 | Confident | 75.8 | Confident | 111 Ų | 111 | 106.8 Ų | 106.8 | 72% | 0.721 | 59% | 0.59 | S | S | * | * | P | Polyproline II helix | trans | -61.7 | 133.4 | 174.2 | 26.9 | -33.7 | 0 | 0 | 0 | 109.6 | L93 | P91-L93 PolarHBondContact O-N 3.18Š|
| 92 | H | 79.8 | Confident | 76.7 | Confident | 177 Ų | 177 | 104.5 Ų | 104.5 | 82% | 0.819 | 58% | 0.577 | S | S | * | * | P | Polyproline II helix | trans | -69 | 121.8 | 176.8 | -72.2 | 56.1 | 0 | 0 | 0 | 109.1 | R90 V94 | R90-H92 PolarHBondContact O-N 3.3Å; H92-V94 PolarHBondContact O-N 3.46Å |
| 93 | L | 84.3 | Confident | 77.5 | Confident | 166 Ų | 166 | 105.7 Ų | 105.7 | 87% | 0.869 | 60% | 0.596 | S | S | * | * | P | Polyproline II helix | trans | -70.6 | 122.8 | 172.2 | -96.9 | 72.2 | 0 | 0 | 0 | 109.7 | P91 | P91-L93 PolarHBondContact O-N 3.18Š|
| 94 | V | 80.4 | Confident | 78.3 | Confident | 92 Ų | 92 | 108 Ų | 108 | 56% | 0.558 | 60% | 0.601 | S | S | * | * | P | Polyproline II helix | trans | -79.9 | 130.5 | 177.4 | -176.7 | 0 | 0 | 0 | 0 | 109.8 | H92 L96 P102 | H92-V94 PolarHBondContact O-N 3.46Å; V94-L96 HydrophobicContact CB-CD2 4.48Å; V94-L96 HydrophobicContact CG1-CD2 4.1Å; V94-L96 PolarHBondContact O-N 2.92Å; V94-P102 HydrophobicContact CG1-CG 4.08Å |
| 95 | R | 82.9 | Confident | 78.9 | Confident | 158 Ų | 158 | 112.1 Ų | 112.1 | 60% | 0.596 | 61% | 0.611 | S | S | * | * | | | trans | -79.8 | 81.4 | 179 | -66.7 | 173.5 | 61.7 | 176.9 | 3.4 | 111.3 | F97 S98 A101 | R95-F97 VanDerWaalsContact C-N 3.32Å; R95-F97 PolarHBondContact O-N 3.08Å; R95-S98 PolarHBondContact NE-OG 3.45Å; R95-S98 PolarHBondContact NH2-OG 3.49Å; R95-S98 VanDerWaalsContact NH2-OG 3.08Å; R95-S98 PolarHBondContact O-N 2.9Å; R95-A101 WeakPolarHBondContact O-CB 3.43Å |
| 96 | L | 82.4 | Confident | 79.5 | Confident | 124 Ų | 124 | 111.8 Ų | 111.8 | 65% | 0.649 | 61% | 0.609 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -63 | -28.9 | -171.6 | -63.6 | 175.2 | 0 | 0 | 0 | 115.5 | V94 | V94-L96 HydrophobicContact CB-CD2 4.48Å; V94-L96 HydrophobicContact CG1-CD2 4.1Å; V94-L96 PolarHBondContact O-N 2.92Å |
| 97 | F | 77.4 | Confident | 79.6 | Confident | 202 Ų | 202 | 108.5 Ų | 108.5 | 89% | 0.886 | 58% | 0.578 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -113 | 10 | -174.6 | -56.2 | -75.6 | 0 | 0 | 0 | 113.6 | R95 | R95-F97 VanDerWaalsContact C-N 3.32Å; R95-F97 PolarHBondContact O-N 3.08Å |
| 98 | S | 75.3 | Confident | 79.4 | Confident | 27 Ų | 27 | 107 Ų | 107 | 19% | 0.189 | 56% | 0.56 | C | S | . | * | S | Bend | trans | -83.3 | 160.2 | 173.2 | -62.6 | 0 | 0 | 0 | 0 | 110.6 | R95 D100 A101 | R95-S98 PolarHBondContact NE-OG 3.45Å; R95-S98 PolarHBondContact NH2-OG 3.49Å; R95-S98 VanDerWaalsContact NH2-OG 3.08Å; R95-S98 PolarHBondContact O-N 2.9Å; S98-D100 PolarHBondContact O-N 3.17Å; S98-A101 VanDerWaalsContact O-CB 3.26Å; S98-A101 WeakPolarHBondContact O-CB 3.33Å; S98-A101 PolarHBondContact O-N 3.14Å |
| 99 | R | 78 | Confident | 78.8 | Confident | 105 Ų | 105 | 109.5 Ų | 109.5 | 40% | 0.396 | 56% | 0.563 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -60.5 | -40.3 | 168.4 | -68.8 | 168.5 | 98.6 | 149.1 | 0.6 | 111.4 | A101 R104 N107 T108 F109 | R99-A101 PolarHBondContact O-N 3.35Å; R99-R104 VanDerWaalsContact CA-NH1 3.27Å; R99-N107 VanDerWaalsContact CB-OD1 3.29Å; R99-N107 WeakPolarHBondContact CB-OD1 3.3Å; R99-N107 PolarHBondContact O-ND2 3.3Å; R99-N107 PolarHBondContact O-OD1 3.07Å; R99-T108 PolarHBondContact NH2-OG1 2.96Å; R99-F109 VanDerWaalsContact CZ-CE2 3.46Å |
| 100 | D | 76.5 | Confident | 78.5 | Confident | 89 Ų | 89 | 111.6 Ų | 111.6 | 48% | 0.476 | 56% | 0.563 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -78.6 | 18.9 | 176.8 | -156.7 | 41.1 | 0 | 0 | 0 | 114.3 | S98 N107 K110 | S98-D100 PolarHBondContact O-N 3.17Å; D100-N107 PolarHBondContact N-OD1 2.55Å; D100-K110 VanDerWaalsContact OD1-CE 3.28Å; D100-K110 WeakPolarHBondContact OD1-CE 3.43Å; D100-K110 IonicContact OD1-NZ 2.77Å; D100-K110 PolarHBondContact OD1-NZ 3.48Å |
| 101 | A | 82.8 | Confident | 78.6 | Confident | 9 Ų | 9 | 112 Ų | 112 | 7% | 0.074 | 57% | 0.571 | C | S | . | * | S | Bend | trans | -61.4 | 137.8 | 169.1 | 0 | 0 | 0 | 0 | 0 | 109.7 | R95 S98 R99 G103 R104 | R95-A101 WeakPolarHBondContact O-CB 3.43Å; S98-A101 VanDerWaalsContact O-CB 3.26Å; S98-A101 WeakPolarHBondContact O-CB 3.33Å; S98-A101 PolarHBondContact O-N 3.14Å; R99-A101 PolarHBondContact O-N 3.35Å; A101-G103 PolarHBondContact O-N 3Å; A101-R104 PolarHBondContact O-N 3.03Å |
| 102 | P | 82.4 | Confident | 78.2 | Confident | 105 Ų | 105 | 113.9 Ų | 113.9 | 68% | 0.682 | 56% | 0.564 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -53.4 | 136.1 | 173.7 | -25.7 | 34.2 | 0 | 0 | 0 | 111.9 | V94 R104 | V94-P102 HydrophobicContact CG1-CG 4.08Å; P102-R104 VanDerWaalsContact C-N 3.35Å |
| 103 | G | 79.9 | Confident | 78 | Confident | 91 Ų | 91 | 111 Ų | 111 | 94% | 0.938 | 56% | 0.562 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 83 | 2.1 | 176.8 | 0 | 0 | 0 | 0 | 0 | 115.8 | A101 | A101-G103 PolarHBondContact O-N 3Š|
| 104 | R | 80.9 | Confident | 77.4 | Confident | 105 Ų | 105 | 108.6 Ų | 108.6 | 40% | 0.396 | 56% | 0.558 | S | S | . | * | | | trans | -102 | 114.6 | 178.3 | -159.8 | 169.8 | 175 | -103.7 | -1.7 | 111.1 | R99 A101 P102 D106 N107 | R99-R104 VanDerWaalsContact CA-NH1 3.27Å; A101-R104 PolarHBondContact O-N 3.03Å; P102-R104 VanDerWaalsContact C-N 3.35Å; R104-D106 WeakPolarHBondContact CG-OD1 3.45Å; R104-D106 IonicContact CZ-OD1 2.91Å; R104-D106 IonicContact CZ-OD2 2.73Å; R104-D106 IonicContact NE-OD1 3.3Å; R104-D106 PolarHBondContact NE-OD1 3.06Å; R104-D106 IonicContact NE-OD2 2.84Å; R104-D106 PolarHBondContact NE-OD2 3.44Å; R104-D106 IonicContact NH1-OD1 2.69Å; R104-D106 PolarHBondContact NH1-OD1 3.26Å; R104-D106 IonicContact NH1-OD2 3.42Å; R104-D106 PolarHBondContact NH1-OD2 3.26Å; R104-D106 VanDerWaalsContact NH2-CG 3.27Å; R104-D106 IonicContact NH2-OD1 3.35Å; R104-D106 PolarHBondContact NH2-OD1 3.05Å; R104-D106 IonicContact NH2-OD2 2.61Å; R104-D106 PolarHBondContact NH2-OD2 3.36Å; R104-N107 PolarHBondContact O-ND2 3.42Å |
| 105 | E | 81.7 | Confident | 77.1 | Confident | 193 Ų | 193 | 112.6 Ų | 112.6 | 90% | 0.902 | 57% | 0.571 | S | S | * | * | | | trans | -85.2 | -11.8 | -174.9 | 65.4 | -156.1 | 162.6 | 0 | 0 | 114.3 | N107 | E105-N107 PolarHBondContact O-N 3.34Š|
| 106 | D | 77.5 | Confident | 76.5 | Confident | 61 Ų | 61 | 110.4 Ų | 110.4 | 33% | 0.326 | 58% | 0.58 | S | S | . | * | | | trans | -75.9 | 21.7 | 179.1 | 65 | 30.4 | 0 | 0 | 0 | 115.1 | R104 T108 | R104-D106 WeakPolarHBondContact CG-OD1 3.45Å; R104-D106 IonicContact CZ-OD1 2.91Å; R104-D106 IonicContact CZ-OD2 2.73Å; R104-D106 IonicContact NE-OD1 3.3Å; R104-D106 PolarHBondContact NE-OD1 3.06Å; R104-D106 IonicContact NE-OD2 2.84Å; R104-D106 PolarHBondContact NE-OD2 3.44Å; R104-D106 IonicContact NH1-OD1 2.69Å; R104-D106 PolarHBondContact NH1-OD1 3.26Å; R104-D106 IonicContact NH1-OD2 3.42Å; R104-D106 PolarHBondContact NH1-OD2 3.26Å; R104-D106 VanDerWaalsContact NH2-CG 3.27Å; R104-D106 IonicContact NH2-OD1 3.35Å; R104-D106 PolarHBondContact NH2-OD1 3.05Å; R104-D106 IonicContact NH2-OD2 2.61Å; R104-D106 PolarHBondContact NH2-OD2 3.36Å; D106-T108 PolarHBondContact O-N 2.96Å; D106-T108 PolarHBondContact O-OG1 3.04Å |
| 107 | N | 68.6 | Low | 76 | Confident | 24 Ų | 24 | 110.8 Ų | 110.8 | 13% | 0.128 | 58% | 0.582 | C | S | . | * | | | trans | -71.5 | 60.4 | 172.6 | -87.6 | -49.3 | 0 | 0 | 0 | 111.9 | R99 D100 R104 E105 F109 K110 | R99-N107 VanDerWaalsContact CB-OD1 3.29Å; R99-N107 WeakPolarHBondContact CB-OD1 3.3Å; R99-N107 PolarHBondContact O-ND2 3.3Å; R99-N107 PolarHBondContact O-OD1 3.07Å; D100-N107 PolarHBondContact N-OD1 2.55Å; R104-N107 PolarHBondContact O-ND2 3.42Å; E105-N107 PolarHBondContact O-N 3.34Å; N107-F109 PolarHBondContact O-N 3.19Å; N107-K110 HydrophobicContact CB-CD 4.14Å; N107-K110 HydrophobicContact CB-CG 4.25Å; N107-K110 PolarHBondContact O-N 2.9Å; N107-K110 VanDerWaalsContact O-N 3.12Å |
| 108 | T | 74.4 | Confident | 76.2 | Confident | 60 Ų | 60 | 109.4 Ų | 109.4 | 37% | 0.368 | 58% | 0.579 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -70.2 | -5.4 | 175.3 | 43.2 | 0 | 0 | 0 | 0 | 114.1 | R99 D106 R112 | R99-T108 PolarHBondContact NH2-OG1 2.96Å; D106-T108 PolarHBondContact O-N 2.96Å; D106-T108 PolarHBondContact O-OG1 3.04Å; T108-R112 PolarHBondContact O-NH1 3.16Å |
| 109 | F | 69.1 | Low | 76.4 | Confident | 142 Ų | 142 | 115 Ų | 115 | 62% | 0.623 | 61% | 0.606 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -75.3 | -19.8 | 168.3 | -79.3 | -74.2 | 0 | 0 | 0 | 113.1 | R99 N107 R112 | R99-F109 VanDerWaalsContact CZ-CE2 3.46Å; N107-F109 PolarHBondContact O-N 3.19Å; F109-R112 VanDerWaalsContact O-O 3.08Å |
| 110 | K | 72.3 | Confident | 76.5 | Confident | 141 Ų | 141 | 118.9 Ų | 118.9 | 61% | 0.613 | 63% | 0.629 | S | S | * | * | S | Bend | trans | -78.4 | -31 | 179.6 | -65.7 | -174.6 | -178.6 | 177.5 | 0 | 112.5 | D100 N107 | D100-K110 VanDerWaalsContact OD1-CE 3.28Å; D100-K110 WeakPolarHBondContact OD1-CE 3.43Å; D100-K110 IonicContact OD1-NZ 2.77Å; D100-K110 PolarHBondContact OD1-NZ 3.48Å; N107-K110 HydrophobicContact CB-CD 4.14Å; N107-K110 HydrophobicContact CB-CG 4.25Å; N107-K110 PolarHBondContact O-N 2.9Å; N107-K110 VanDerWaalsContact O-N 3.12Å |
| 111 | E | 79.6 | Confident | 76.7 | Confident | 169 Ų | 169 | 121.2 Ų | 121.2 | 79% | 0.79 | 65% | 0.646 | S | S | * | * | S | Bend | trans | -87.6 | -16.4 | -179.3 | -60.9 | -69.6 | 158.1 | 0 | 0 | 112.9 | | |
| 112 | R | 76.9 | Confident | 76.6 | Confident | 152 Ų | 152 | 128.3 Ų | 128.3 | 57% | 0.574 | 68% | 0.681 | S | S | * | * | S | Bend | trans | -102.6 | 113.3 | 175.4 | -69.7 | -172.2 | 177.8 | 84.2 | -0.6 | 108.3 | T108 F109 S114 | T108-R112 PolarHBondContact O-NH1 3.16Å; F109-R112 VanDerWaalsContact O-O 3.08Å; R112-S114 PolarHBondContact O-N 3.42Å |
| 113 | P | 75.6 | Confident | 76.4 | Confident | 117 Ų | 117 | 130.9 Ų | 130.9 | 76% | 0.76 | 68% | 0.684 | S | S | * | * | | | trans | -54.1 | 139.9 | 170 | 21.2 | -28.6 | 0 | 0 | 0 | 108.6 | E115 | P113-E115 PolarHBondContact O-N 2.76Š|
| 114 | S | 71.8 | Confident | 76.6 | Confident | 115 Ų | 115 | 134.5 Ų | 134.5 | 80% | 0.804 | 68% | 0.677 | S | S | * | * | | | trans | -51.1 | 107.4 | 179 | -58 | 0 | 0 | 0 | 0 | 109.6 | R112 S116 | R112-S114 PolarHBondContact O-N 3.42Å; S114-S116 PolarHBondContact O-N 3.24Å |
| 115 | E | 73.6 | Confident | 76.3 | Confident | 175 Ų | 175 | 137.1 Ų | 137.1 | 82% | 0.818 | 69% | 0.693 | S | S | * | * | | | trans | -75.9 | 75 | 165.9 | 60.6 | -169.7 | 139 | 0 | 0 | 107.1 | P113 D117 | P113-E115 PolarHBondContact O-N 2.76Å; E115-D117 PolarHBondContact O-N 3.39Å |
| 116 | S | 70.6 | Confident | 75.4 | Confident | 112 Ų | 112 | 132.9 Ų | 132.9 | 78% | 0.783 | 69% | 0.685 | S | S | * | * | | | trans | -69.7 | 98.6 | 163 | -74.5 | 0 | 0 | 0 | 0 | 106.8 | S114 E118 | S114-S116 PolarHBondContact O-N 3.24Å; S116-E118 PolarHBondContact O-N 2.87Å |
| 117 | D | 71.9 | Confident | 74.7 | Confident | 132 Ų | 132 | 134.1 Ų | 134.1 | 71% | 0.706 | 71% | 0.712 | S | S | * | * | | | trans | -37.7 | 120.2 | 168 | -171.9 | 46 | 0 | 0 | 0 | 110.5 | E115 L119 | E115-D117 PolarHBondContact O-N 3.39Å; D117-L119 PolarHBondContact O-N 2.7Å |
| 118 | E | 80.6 | Confident | 74.3 | Confident | 174 Ų | 174 | 137.1 Ų | 137.1 | 81% | 0.813 | 74% | 0.74 | S | S | * | * | | | trans | -61.1 | 106 | 169.6 | 178.2 | -177.6 | 166.9 | 0 | 0 | 106.9 | S116 Q120 | S116-E118 PolarHBondContact O-N 2.87Å; E118-Q120 PolarHBondContact O-N 2.82Å |
| 119 | L | 80 | Confident | 73.4 | Confident | 145 Ų | 145 | 139.3 Ų | 139.3 | 76% | 0.759 | 76% | 0.764 | S | S | * | * | | | trans | -57.3 | 112.3 | 179.3 | -64.7 | -179.3 | 0 | 0 | 0 | 108.3 | D117 T121 | D117-L119 PolarHBondContact O-N 2.7Å; L119-T121 PolarHBondContact O-N 2.83Å |
| 120 | Q | 80.7 | Confident | 72.6 | Confident | 186 Ų | 186 | 137.9 Ų | 137.9 | 87% | 0.869 | 77% | 0.771 | S | S | * | * | | | trans | -58.8 | 111.2 | 172.6 | -67.3 | -171.9 | -20.1 | 0 | 0 | 108.4 | E118 I122 | E118-Q120 PolarHBondContact O-N 2.82Å; Q120-I122 PolarHBondContact O-N 3.13Å |
| 121 | T | 79.3 | Confident | 72.2 | Confident | 138 Ų | 138 | 140 Ų | 140 | 85% | 0.847 | 78% | 0.783 | S | S | * | * | | | trans | -70 | 115.7 | 175.9 | 57.6 | 0 | 0 | 0 | 0 | 108.3 | L119 | L119-T121 PolarHBondContact O-N 2.83Š|
| 122 | I | 80.4 | Confident | 70.6 | Confident | 157 Ų | 157 | 138.2 Ų | 138.2 | 81% | 0.805 | 79% | 0.788 | S | S | * | * | | | trans | -74 | 138 | 165.6 | 59.2 | 173 | 0 | 0 | 0 | 108.6 | Q120 E124 | Q120-I122 PolarHBondContact O-N 3.13Å; I122-E124 PolarHBondContact O-N 2.69Å; I122-E124 VanDerWaalsContact O-N 3.12Å |
| 123 | Q | 79.8 | Confident | 69.7 | Low | 159 Ų | 159 | 134.1 Ų | 134.1 | 74% | 0.743 | 79% | 0.794 | S | S | * | * | | | trans | -69.2 | 110.8 | 175.5 | -176.7 | 155.1 | -8.6 | 0 | 0 | 109.2 | H125 | Q123-H125 PolarHBondContact O-N 3.07Š|
| 124 | E | 82.6 | Confident | 68.7 | Low | 168 Ų | 168 | 134.6 Ų | 134.6 | 79% | 0.785 | 80% | 0.8 | S | S | * | * | | | trans | -78.1 | 107.5 | 174.7 | 63.9 | -168.9 | 155.2 | 0 | 0 | 109.5 | I122 S126 | I122-E124 PolarHBondContact O-N 2.69Å; I122-E124 VanDerWaalsContact O-N 3.12Å; E124-S126 VanDerWaalsContact C-N 3.27Å; E124-S126 PolarHBondContact O-N 2.97Å |
| 125 | H | 74.8 | Confident | 67.8 | Low | 160 Ų | 160 | 137.4 Ų | 137.4 | 74% | 0.741 | 80% | 0.8 | S | S | * | * | | | trans | -76.3 | 86.8 | 167.3 | -60.3 | -75.7 | 0 | 0 | 0 | 107.7 | Q123 G127 | Q123-H125 PolarHBondContact O-N 3.07Å; H125-G127 PolarHBondContact O-N 3.14Å |
| 126 | S | 63 | Low | 66.6 | Low | 104 Ų | 104 | 133.9 Ų | 133.9 | 73% | 0.727 | 80% | 0.795 | S | S | * | * | | | trans | -52.7 | 115.7 | 158.1 | -81.2 | 0 | 0 | 0 | 0 | 107 | E124 A128 | E124-S126 VanDerWaalsContact C-N 3.27Å; E124-S126 PolarHBondContact O-N 2.97Å; S126-A128 VanDerWaalsContact C-N 3.3Å; S126-A128 PolarHBondContact O-N 3.14Å |
| 127 | G | 63.4 | Low | 65.8 | Low | 86 Ų | 86 | 133.7 Ų | 133.7 | 89% | 0.887 | 79% | 0.791 | S | S | * | * | S | Bend | trans | -63.9 | 84.6 | -170.6 | 0 | 0 | 0 | 0 | 0 | 112.5 | H125 | H125-G127 PolarHBondContact O-N 3.14Š|
| 128 | A | 60.8 | Low | 64.9 | Low | 88 Ų | 88 | 136.2 Ų | 136.2 | 73% | 0.727 | 80% | 0.799 | S | S | * | * | S | Bend | trans | -167.7 | 97.9 | 154.5 | 0 | 0 | 0 | 0 | 0 | 108.8 | S126 | S126-A128 VanDerWaalsContact C-N 3.3Å; S126-A128 PolarHBondContact O-N 3.14Å |
| 129 | A | 54.8 | Low | 63.6 | Low | 105 Ų | 105 | 135.9 Ų | 135.9 | 87% | 0.868 | 80% | 0.797 | S | S | * | * | | | trans | 64.1 | 115.7 | 166.4 | 0 | 0 | 0 | 0 | 0 | 118 | | |
| 130 | S | 51.7 | Low | 62.4 | Low | 112 Ų | 112 | 136.3 Ų | 136.3 | 78% | 0.783 | 80% | 0.8 | S | S | * | * | | | | -164.4 | 108.9 | 113.9 | -158.3 | 0 | 0 | 0 | 0 | 109.1 | | |
| 131 | E | 64.2 | Low | 61.1 | Low | 185 Ų | 185 | 134.6 Ų | 134.6 | 86% | 0.864 | 80% | 0.796 | S | S | * | * | | | trans | -55.8 | 136.2 | 146.4 | 66.2 | -166.6 | 144.4 | 0 | 0 | 108.3 | | |
| 132 | C | 46.6 | Very low | 59.6 | Low | 132 Ų | 132 | 140.7 Ų | 140.7 | 89% | 0.892 | 82% | 0.815 | S | S | * | * | | | trans | 161.4 | 124.8 | 145.6 | -168.6 | 0 | 0 | 0 | 0 | 108.4 | | |
| 133 | G | 57.3 | Low | 58.6 | Low | 67 Ų | 67 | 139.9 Ų | 139.9 | 69% | 0.691 | 82% | 0.816 | S | S | * | * | | | trans | 149.2 | 25.1 | 176.8 | 0 | 0 | 0 | 0 | 0 | 114.8 | | |
| 134 | S | 56.1 | Low | 57.5 | Low | 126 Ų | 126 | 138.9 Ų | 138.9 | 88% | 0.881 | 82% | 0.819 | S | S | * | * | | | trans | -108.9 | 84.2 | 161 | 60.1 | 0 | 0 | 0 | 0 | 108.6 | | |
| 135 | E | 51 | Low | 56.1 | Low | 174 Ų | 174 | 137.3 Ų | 137.3 | 81% | 0.813 | 82% | 0.821 | S | S | * | * | | | trans | -103.2 | 95.4 | 162.9 | 67.9 | -146.1 | -163.7 | 0 | 0 | 107.7 | P137 | E135-P137 WeakPolarHBondContact O-CD 3.31Š|
| 136 | S | 49.8 | Very low | 55 | Low | 101 Ų | 101 | 135.9 Ų | 135.9 | 71% | 0.706 | 83% | 0.826 | S | S | * | * | | | trans | -74.1 | 124 | 165.9 | -178.3 | 0 | 0 | 0 | 0 | 107.5 | E138 | S136-E138 PolarHBondContact O-N 3.38Å; S136-E138 VanDerWaalsContact O-N 3.08Å |
| 137 | P | 53.6 | Low | 54.5 | Low | 108 Ų | 108 | 137.9 Ų | 137.9 | 70% | 0.701 | 83% | 0.832 | S | S | * | * | | | trans | -75.7 | 97.9 | 164.8 | 29.2 | -29.1 | 0 | 0 | 0 | 108 | E135 Q139 | E135-P137 WeakPolarHBondContact O-CD 3.31Å; P137-Q139 PolarHBondContact O-N 3.05Å; P137-Q139 VanDerWaalsContact O-N 3.09Å |
| 138 | E | 52.3 | Low | 53.9 | Low | 186 Ų | 186 | 141.4 Ų | 141.4 | 87% | 0.869 | 83% | 0.829 | S | S | * | * | | | trans | -60.5 | 104.6 | 157.7 | -72.4 | -179.6 | 88.3 | 0 | 0 | 107.4 | S136 D140 | S136-E138 PolarHBondContact O-N 3.38Å; S136-E138 VanDerWaalsContact O-N 3.08Å; E138-D140 PolarHBondContact O-N 2.98Å |
| 139 | Q | 53.2 | Low | 53.4 | Low | 167 Ų | 167 | 145.2 Ų | 145.2 | 78% | 0.78 | 84% | 0.836 | S | S | * | * | | | trans | -84.1 | 97.3 | 167.1 | -66.1 | -146.9 | -11.7 | 0 | 0 | 108.2 | P137 L141 | P137-Q139 PolarHBondContact O-N 3.05Å; P137-Q139 VanDerWaalsContact O-N 3.09Å; Q139-L141 PolarHBondContact O-N 3.42Å |
| 140 | D | 55.3 | Low | 53.3 | Low | 153 Ų | 153 | 148.3 Ų | 148.3 | 82% | 0.818 | 83% | 0.833 | S | S | * | * | | | trans | -68.4 | 113.1 | 159.8 | -170 | 34.3 | 0 | 0 | 0 | 107.9 | E138 | E138-D140 PolarHBondContact O-N 2.98Š|
| 141 | L | 53.8 | Low | 53.4 | Low | 150 Ų | 150 | 151.3 Ų | 151.3 | 79% | 0.785 | 84% | 0.837 | S | S | * | * | | | trans | -129.9 | 114.7 | 165.9 | -74.5 | 177.8 | 0 | 0 | 0 | 108.3 | Q139 | Q139-L141 PolarHBondContact O-N 3.42Š|
| 142 | E | 47.7 | Very low | 52.4 | Low | 267 Ų | 267 | 148.3 Ų | 148.3 | 100% | 1.248 | 84% | 0.835 | S | S | * | * | | | trans | -24.6 | 0 | 171.3 | -156.2 | 169.4 | 113.7 | 0 | 0 | 117.9 | | |