| 1 | M | 50.1 | Low | 53.7 | Low | 244 Ų | 244 | 154.5 Ų | 154.5 | 100% | 1.202 | 87% | 0.866 | S | S | * | * | | | | 0 | 89.8 | 0 | -71.3 | 177.4 | 142 | 0 | 0 | 107.4 | | |
| 2 | T | 46.1 | Very low | 54.1 | Low | 149 Ų | 149 | 162.4 Ų | 162.4 | 91% | 0.914 | 87% | 0.872 | S | S | * | * | | | trans | -85.9 | 116.2 | -171.5 | 37.7 | 0 | 0 | 0 | 0 | 109.5 | | |
| 3 | L | 53 | Low | 54.3 | Low | 163 Ų | 163 | 160.4 Ų | 160.4 | 85% | 0.853 | 87% | 0.868 | S | S | * | * | | | trans | -88 | 122.4 | 172.2 | -81.2 | 166.9 | 0 | 0 | 0 | 109.8 | | |
| 4 | S | 52.9 | Low | 54.2 | Low | 107 Ų | 107 | 156.4 Ų | 156.4 | 75% | 0.748 | 86% | 0.859 | S | S | * | * | | | trans | 51.3 | 120 | 141.6 | 62.6 | 0 | 0 | 0 | 0 | 118.9 | | |
| 5 | R | 56.5 | Low | 54.3 | Low | 243 Ų | 243 | 152.3 Ų | 152.3 | 92% | 0.917 | 85% | 0.853 | S | S | * | * | | | | 166.7 | 102.2 | 114.7 | -170 | 171.6 | -170.7 | -145.7 | 2.9 | 109.7 | | |
| 6 | L | 57.1 | Low | 54.7 | Low | 170 Ų | 170 | 150.4 Ų | 150.4 | 89% | 0.89 | 85% | 0.847 | S | S | * | * | | | trans | -106.3 | 136 | 161.5 | -75.6 | 172.4 | 0 | 0 | 0 | 108.7 | | |
| 7 | P | 53.5 | Low | 55 | Low | 109 Ų | 109 | 146.9 Ų | 146.9 | 71% | 0.708 | 84% | 0.841 | S | S | * | * | | | trans | -80 | 119.5 | -176.1 | 30.5 | -32.4 | 0 | 0 | 0 | 111.4 | L9 | P7-L9 PolarHBondContact O-N 3.11Š|
| 8 | G | 49.4 | Very low | 55.1 | Low | 79 Ų | 79 | 152.6 Ų | 152.6 | 81% | 0.814 | 85% | 0.847 | S | S | * | * | | | trans | -79.8 | 94.6 | 169.4 | 0 | 0 | 0 | 0 | 0 | 111.1 | L10 | G8-L10 PolarHBondContact O-N 3.04Š|
| 9 | L | 61.1 | Low | 55 | Low | 166 Ų | 166 | 157.5 Ų | 157.5 | 87% | 0.869 | 85% | 0.851 | S | S | * | * | | | trans | -80 | 99.7 | 161.5 | -89.2 | 155 | 0 | 0 | 0 | 108.2 | P7 | P7-L9 PolarHBondContact O-N 3.11Š|
| 10 | L | 58.7 | Low | 55 | Low | 161 Ų | 161 | 153.8 Ų | 153.8 | 84% | 0.843 | 84% | 0.843 | S | S | * | * | | | trans | -121.4 | 102.5 | 163.3 | -82 | 164.4 | 0 | 0 | 0 | 108.7 | G8 R12 | G8-L10 PolarHBondContact O-N 3.04Å; L10-R12 PolarHBondContact O-N 2.9Å |
| 11 | S | 52.6 | Low | 55.2 | Low | 109 Ų | 109 | 151.2 Ų | 151.2 | 76% | 0.762 | 84% | 0.842 | S | S | * | * | | | trans | -44.3 | 115.4 | 169.7 | 40.5 | 0 | 0 | 0 | 0 | 111.7 | | |
| 12 | R | 58 | Low | 55.6 | Low | 249 Ų | 249 | 150.8 Ų | 150.8 | 94% | 0.94 | 83% | 0.827 | S | S | * | * | | | trans | -87.8 | 116.4 | 159.9 | -85.2 | -175.4 | -177.8 | -128.2 | 0.6 | 108.9 | L10 | L10-R12 PolarHBondContact O-N 2.9Š|
| 13 | V | 57 | Low | 56.4 | Low | 136 Ų | 136 | 148.6 Ų | 148.6 | 82% | 0.824 | 82% | 0.818 | S | S | * | * | | | trans | -42.7 | 133.8 | 177.3 | -179.8 | 0 | 0 | 0 | 0 | 112 | A15 | V13-A15 PolarHBondContact O-N 2.95Š|
| 14 | S | 53.1 | Low | 56.5 | Low | 105 Ų | 105 | 146.4 Ų | 146.4 | 73% | 0.734 | 81% | 0.813 | S | S | * | * | | | trans | -44.8 | 123.9 | 173.5 | -171.8 | 0 | 0 | 0 | 0 | 112 | T16 | S14-T16 PolarHBondContact O-N 3.09Å; S14-T16 VanDerWaalsContact O-N 3.11Å |
| 15 | A | 56.2 | Low | 57 | Low | 94 Ų | 94 | 149.2 Ų | 149.2 | 78% | 0.777 | 82% | 0.819 | S | S | * | * | | | trans | -63.4 | 110.2 | 170.2 | 0 | 0 | 0 | 0 | 0 | 108.7 | V13 A17 | V13-A15 PolarHBondContact O-N 2.95Å; A15-A17 PolarHBondContact O-N 2.86Å |
| 16 | T | 60.6 | Low | 57.1 | Low | 123 Ų | 123 | 145.6 Ų | 145.6 | 76% | 0.755 | 82% | 0.817 | S | S | * | * | | | trans | -66.5 | 101 | 173.2 | 37.3 | 0 | 0 | 0 | 0 | 109.1 | S14 W18 | S14-T16 PolarHBondContact O-N 3.09Å; S14-T16 VanDerWaalsContact O-N 3.11Å; T16-W18 PolarHBondContact O-N 2.99Å |
| 17 | A | 59.3 | Low | 57.1 | Low | 91 Ų | 91 | 142.9 Ų | 142.9 | 75% | 0.752 | 81% | 0.811 | S | S | * | * | | | trans | -54.8 | 117.7 | 173.6 | 0 | 0 | 0 | 0 | 0 | 110.6 | A15 R19 | A15-A17 PolarHBondContact O-N 2.86Å; A17-R19 PolarHBondContact O-N 2.85Å |
| 18 | W | 56.3 | Low | 57.2 | Low | 249 Ų | 249 | 146.2 Ų | 146.2 | 94% | 0.943 | 82% | 0.817 | S | S | * | * | | | trans | -67.2 | 99.1 | 167.8 | -75.6 | 13.9 | 0 | 0 | 0 | 108.8 | T16 A20 | T16-W18 PolarHBondContact O-N 2.99Å; W18-A20 PolarHBondContact O-N 2.72Å |
| 19 | R | 53.9 | Low | 57.7 | Low | 246 Ų | 246 | 146.6 Ų | 146.6 | 93% | 0.928 | 81% | 0.807 | S | S | * | * | | | trans | -68.9 | 94.3 | 164.6 | -85.6 | -169.2 | -172.7 | -129.3 | 3.9 | 108.7 | A17 A21 | A17-R19 PolarHBondContact O-N 2.85Å; R19-A21 VanDerWaalsContact C-N 3.35Å; R19-A21 PolarHBondContact O-N 2.74Å; R19-A21 VanDerWaalsContact O-N 3.14Å |
| 20 | A | 54.1 | Low | 57.7 | Low | 82 Ų | 82 | 145.7 Ų | 145.7 | 68% | 0.678 | 80% | 0.802 | S | S | * | * | | | trans | -77 | 89.7 | 160.5 | 0 | 0 | 0 | 0 | 0 | 108.4 | W18 R22 | W18-A20 PolarHBondContact O-N 2.72Å; A20-R22 VanDerWaalsContact C-N 3.26Å; A20-R22 PolarHBondContact O-N 3.02Å |
| 21 | A | 60.1 | Low | 57.6 | Low | 100 Ų | 100 | 148 Ų | 148 | 83% | 0.826 | 80% | 0.8 | S | S | * | * | | | trans | -69.4 | 87.8 | 166.7 | 0 | 0 | 0 | 0 | 0 | 108.6 | R19 | R19-A21 VanDerWaalsContact C-N 3.35Å; R19-A21 PolarHBondContact O-N 2.74Å; R19-A21 VanDerWaalsContact O-N 3.14Å |
| 22 | R | 58.8 | Low | 57.4 | Low | 235 Ų | 235 | 152 Ų | 152 | 89% | 0.887 | 80% | 0.803 | S | S | * | * | | | trans | -100.9 | 92.5 | 168.1 | -73.1 | -177.7 | 170.6 | -126.6 | 0.2 | 108.3 | A20 | A20-R22 VanDerWaalsContact C-N 3.26Å; A20-R22 PolarHBondContact O-N 3.02Å |
| 23 | S | 62.3 | Low | 57.1 | Low | 104 Ų | 104 | 145.9 Ų | 145.9 | 73% | 0.727 | 79% | 0.794 | S | S | * | * | | | trans | -130.6 | 118.8 | 155.2 | 61.5 | 0 | 0 | 0 | 0 | 108 | | |
| 24 | P | 56.3 | Low | 56.7 | Low | 116 Ų | 116 | 144.5 Ų | 144.5 | 75% | 0.753 | 79% | 0.79 | S | S | * | * | | | | -130 | 118.4 | 119.2 | 12.5 | 6.9 | 0 | 0 | 0 | 109.7 | L26 | P24-L26 VanDerWaalsContact C-N 3.3Å; P24-L26 PolarHBondContact O-N 2.94Å |
| 25 | L | 62.5 | Low | 56.5 | Low | 167 Ų | 167 | 144.7 Ų | 144.7 | 87% | 0.874 | 79% | 0.791 | S | S | * | * | | | trans | -57.2 | 96.9 | 156.1 | -64.2 | 167.4 | 0 | 0 | 0 | 107.1 | | |
| 26 | L | 58.3 | Low | 56.2 | Low | 167 Ų | 167 | 145 Ų | 145 | 87% | 0.874 | 79% | 0.788 | S | S | * | * | | | trans | -98.9 | 106.1 | 166.2 | -148.9 | 87.4 | 0 | 0 | 0 | 108 | P24 | P24-L26 VanDerWaalsContact C-N 3.3Å; P24-L26 PolarHBondContact O-N 2.94Å |
| 27 | C | 58 | Low | 55.2 | Low | 113 Ų | 113 | 148.3 Ų | 148.3 | 76% | 0.764 | 80% | 0.795 | S | S | * | * | | | trans | -55.7 | 146.3 | -174.9 | -59.8 | 0 | 0 | 0 | 0 | 113.5 | | |
| 28 | H | 54.8 | Low | 54.3 | Low | 178 Ų | 178 | 147.8 Ų | 147.8 | 82% | 0.824 | 80% | 0.798 | S | S | * | * | | | trans | -46.1 | 135.6 | 168 | -66.7 | -87.1 | 0 | 0 | 0 | 113.5 | | |
| 29 | S | 59.2 | Low | 53.5 | Low | 88 Ų | 88 | 139.4 Ų | 139.4 | 62% | 0.615 | 79% | 0.789 | S | S | * | * | | | trans | -153.5 | 89.7 | 141.6 | -154 | 0 | 0 | 0 | 0 | 110.4 | R31 | S29-R31 PolarHBondContact O-N 2.75Å; S29-R31 VanDerWaalsContact O-N 3.15Å |
| 30 | L | 61.6 | Low | 52.8 | Low | 146 Ų | 146 | 138.2 Ų | 138.2 | 76% | 0.764 | 79% | 0.79 | S | S | * | * | | | trans | -60 | 109.6 | 154 | -95.6 | 108.6 | 0 | 0 | 0 | 107.4 | | |
| 31 | R | 57.5 | Low | 52.5 | Low | 211 Ų | 211 | 139.4 Ų | 139.4 | 80% | 0.796 | 79% | 0.794 | S | S | * | * | | | trans | -111.5 | 85.7 | 157.3 | -111.1 | -175.8 | -72.2 | -116.3 | -0.5 | 108.4 | S29 | S29-R31 PolarHBondContact O-N 2.75Å; S29-R31 VanDerWaalsContact O-N 3.15Å |
| 32 | K | 47.8 | Very low | 52.2 | Low | 191 Ų | 191 | 142.8 Ų | 142.8 | 83% | 0.83 | 79% | 0.793 | S | S | * | * | | | trans | -85.5 | 110.7 | 151 | -78.4 | -177.5 | 176.5 | -179.8 | 0 | 106.2 | | |
| 33 | T | 50.7 | Low | 51.5 | Low | 122 Ų | 122 | 138.8 Ų | 138.8 | 75% | 0.748 | 79% | 0.788 | S | S | * | * | | | trans | -111.9 | 111.3 | 157.9 | 54.3 | 0 | 0 | 0 | 0 | 106.6 | | |
| 34 | S | 49.7 | Very low | 50.9 | Low | 106 Ų | 106 | 138.5 Ų | 138.5 | 74% | 0.741 | 78% | 0.782 | S | S | * | * | | | trans | -69.3 | 162.6 | 165.4 | 45.2 | 0 | 0 | 0 | 0 | 110.5 | | |
| 35 | S | 49.8 | Very low | 51.1 | Low | 109 Ų | 109 | 142.1 Ų | 142.1 | 76% | 0.762 | 79% | 0.785 | S | S | * | * | | | trans | 98 | 120.1 | 147.6 | 87.3 | 0 | 0 | 0 | 0 | 118.5 | | |
| 36 | S | 49.2 | Very low | 50.8 | Low | 100 Ų | 100 | 142.3 Ų | 142.3 | 70% | 0.699 | 78% | 0.782 | S | S | * | * | | | trans | 105.7 | 123.3 | 137.4 | 81.2 | 0 | 0 | 0 | 0 | 117.8 | | |
| 37 | Q | 40.3 | Very low | 50.9 | Low | 194 Ų | 194 | 139.5 Ų | 139.5 | 91% | 0.907 | 78% | 0.776 | S | S | * | * | | | trans | 73 | 112.5 | 149.3 | -83.4 | 170.8 | -44.6 | 0 | 0 | 119.9 | | |
| 38 | G | 38.8 | Very low | 51 | Low | 80 Ų | 80 | 141.6 Ų | 141.6 | 83% | 0.825 | 78% | 0.779 | S | S | * | * | | | | 105.1 | 119.6 | 109.5 | 0 | 0 | 0 | 0 | 0 | 115.3 | | |
| 39 | G | 40.4 | Very low | 51.7 | Low | 72 Ų | 72 | 142.7 Ų | 142.7 | 74% | 0.742 | 78% | 0.781 | S | S | * | * | | | trans | 94.1 | 89.2 | 160 | 0 | 0 | 0 | 0 | 0 | 114.7 | S41 | G39-S41 PolarHBondContact O-N 2.74Š|
| 40 | K | 38.7 | Very low | 52.5 | Low | 221 Ų | 221 | 147.6 Ų | 147.6 | 96% | 0.961 | 79% | 0.792 | S | S | * | * | | | trans | -72.6 | 86.2 | 149.6 | -66.7 | 177.7 | 179.9 | 177.3 | 0 | 106.5 | E42 | K40-E42 PolarHBondContact O-N 3.02Š|
| 41 | S | 49 | Very low | 53 | Low | 107 Ų | 107 | 145.7 Ų | 145.7 | 75% | 0.748 | 79% | 0.788 | S | S | * | * | | | trans | -81.2 | 110.3 | 160.8 | 43.6 | 0 | 0 | 0 | 0 | 107.4 | G39 L43 | G39-S41 PolarHBondContact O-N 2.74Å; S41-L43 PolarHBondContact O-N 3.08Å |
| 42 | E | 51.8 | Low | 53.7 | Low | 172 Ų | 172 | 145.9 Ų | 145.9 | 80% | 0.804 | 80% | 0.795 | S | S | * | * | | | trans | -39.1 | 100.4 | 155.8 | -88.3 | -102.4 | 147.7 | 0 | 0 | 109.2 | K40 V44 | K40-E42 PolarHBondContact O-N 3.02Å; E42-V44 PolarHBondContact O-N 2.88Å |
| 43 | L | 44.8 | Very low | 55.2 | Low | 150 Ų | 150 | 143.5 Ų | 143.5 | 79% | 0.785 | 79% | 0.79 | S | S | * | * | | | trans | -77.6 | 85.5 | 165.7 | -150.4 | 160.9 | 0 | 0 | 0 | 105.1 | S41 K45 | S41-L43 PolarHBondContact O-N 3.08Å; L43-K45 VanDerWaalsContact C-N 3.27Å; L43-K45 PolarHBondContact O-N 3.06Å |
| 44 | V | 50.1 | Low | 56.5 | Low | 98 Ų | 98 | 143.4 Ų | 143.4 | 59% | 0.594 | 79% | 0.792 | S | S | * | * | | | trans | -47.3 | 100.4 | 164.1 | 173.7 | 0 | 0 | 0 | 0 | 105.8 | E42 Q46 | E42-V44 PolarHBondContact O-N 2.88Å; V44-Q46 HydrophobicContact CG1-CG 4.43Å; V44-Q46 PolarHBondContact O-N 3.17Å |
| 45 | K | 59.8 | Low | 57.8 | Low | 192 Ų | 192 | 145.2 Ų | 145.2 | 84% | 0.835 | 79% | 0.788 | S | S | * | * | | | trans | -63.2 | 89.7 | 172.6 | -69.4 | 176.9 | -176.6 | 176.6 | 0 | 105.8 | L43 S47 | L43-K45 VanDerWaalsContact C-N 3.27Å; L43-K45 PolarHBondContact O-N 3.06Å; K45-S47 PolarHBondContact O-N 3.21Å |
| 46 | Q | 57.3 | Low | 59.1 | Low | 171 Ų | 171 | 141.4 Ų | 141.4 | 80% | 0.799 | 77% | 0.766 | S | S | * | * | | | trans | -58.4 | 108.2 | 171.4 | -72.4 | -177.4 | -31.6 | 0 | 0 | 106.5 | V44 L48 | V44-Q46 HydrophobicContact CG1-CG 4.43Å; V44-Q46 PolarHBondContact O-N 3.17Å; Q46-L48 PolarHBondContact O-N 3.33Å |
| 47 | S | 59.1 | Low | 60.4 | Low | 108 Ų | 108 | 147.3 Ų | 147.3 | 76% | 0.755 | 77% | 0.774 | S | S | * | * | | | trans | -58.5 | 108.8 | 177.2 | 175.6 | 0 | 0 | 0 | 0 | 108.4 | K45 K49 | K45-S47 PolarHBondContact O-N 3.21Å; S47-K49 PolarHBondContact O-N 2.81Å; S47-K49 VanDerWaalsContact O-N 3.09Å |
| 48 | L | 60.8 | Low | 61.6 | Low | 157 Ų | 157 | 147 Ų | 147 | 82% | 0.822 | 77% | 0.769 | S | S | * | * | | | trans | -61.1 | 113.1 | 172.8 | -68.1 | 171.7 | 0 | 0 | 0 | 107.3 | Q46 K50 | Q46-L48 PolarHBondContact O-N 3.33Å; L48-K50 PolarHBondContact O-N 2.94Å |
| 49 | K | 68.9 | Low | 63.1 | Low | 201 Ų | 201 | 148.7 Ų | 148.7 | 87% | 0.874 | 76% | 0.76 | S | S | * | * | | | trans | -66.5 | 104.1 | -179.3 | -61.3 | -150.6 | -179.7 | -170.4 | 0 | 108.6 | S47 | S47-K49 PolarHBondContact O-N 2.81Å; S47-K49 VanDerWaalsContact O-N 3.09Å |
| 50 | K | 76.9 | Confident | 64.6 | Low | 191 Ų | 191 | 147 Ų | 147 | 83% | 0.83 | 74% | 0.739 | S | S | * | * | | | trans | -55.4 | 141 | 171.1 | -69.1 | 169.1 | 180 | 173.1 | 0 | 109.1 | L48 | L48-K50 PolarHBondContact O-N 2.94Š|
| 51 | P | 70.9 | Confident | 65.8 | Low | 107 Ų | 107 | 141.4 Ų | 141.4 | 70% | 0.695 | 73% | 0.725 | S | S | * | * | | | trans | -58.4 | 141.4 | 174.6 | 25.3 | -33.3 | 0 | 0 | 0 | 110.1 | L53 | P51-L53 VanDerWaalsContact C-N 3.31Å; P51-L53 PolarHBondContact O-N 2.9Å |
| 52 | K | 72.8 | Confident | 66.2 | Low | 215 Ų | 215 | 143.2 Ų | 143.2 | 94% | 0.935 | 72% | 0.722 | S | S | * | * | | | trans | -71.5 | 86.5 | 177 | -89.9 | 162.9 | 176.2 | 172.7 | 0 | 109.7 | | |
| 53 | L | 78.9 | Confident | 66.2 | Low | 140 Ų | 140 | 141.6 Ų | 141.6 | 73% | 0.733 | 72% | 0.718 | S | S | * | * | | | trans | -77.3 | 151.7 | 161 | -65.6 | 172.2 | 0 | 0 | 0 | 108.4 | P51 E55 | P51-L53 VanDerWaalsContact C-N 3.31Å; P51-L53 PolarHBondContact O-N 2.9Å; L53-E55 PolarHBondContact O-N 2.7Å; L53-E55 VanDerWaalsContact O-N 3.11Å |
| 54 | P | 78.6 | Confident | 66.5 | Low | 120 Ų | 120 | 139 Ų | 139 | 78% | 0.779 | 71% | 0.713 | S | S | * | * | | | trans | -57.3 | 121.8 | 168.4 | 25.9 | -32.5 | 0 | 0 | 0 | 107.2 | G56 | P54-G56 PolarHBondContact O-N 2.81Š|
| 55 | E | 76.1 | Confident | 66.7 | Low | 144 Ų | 144 | 141.5 Ų | 141.5 | 67% | 0.673 | 72% | 0.718 | S | S | * | * | | | trans | -58.6 | 114.1 | 177 | -161 | 166.9 | -169.1 | 0 | 0 | 107.1 | L53 D59 | L53-E55 PolarHBondContact O-N 2.7Å; L53-E55 VanDerWaalsContact O-N 3.11Å; E55-D59 HydrophobicContact CG-CB 4.23Å |
| 56 | G | 78.5 | Confident | 66.2 | Low | 29 Ų | 29 | 138.1 Ų | 138.1 | 30% | 0.299 | 71% | 0.708 | S | S | . | * | | | trans | -61.1 | 149.2 | 174.9 | 0 | 0 | 0 | 0 | 0 | 108.5 | P54 F58 D59 | P54-G56 PolarHBondContact O-N 2.81Å; G56-F58 PolarHBondContact O-N 2.86Å; G56-D59 VanDerWaalsContact CA-OD2 3.28Å; G56-D59 WeakPolarHBondContact CA-OD2 3.28Å; G56-D59 PolarHBondContact N-OD2 2.91Å; G56-D59 PolarHBondContact O-N 3.35Å |
| 57 | R | 76.3 | Confident | 65.9 | Low | 225 Ų | 225 | 138.4 Ų | 138.4 | 85% | 0.849 | 71% | 0.709 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -50.5 | -22.6 | 175.7 | -178 | 177.4 | 175.6 | -151.6 | -2.3 | 113.3 | | |
| 58 | F | 65.6 | Low | 65.9 | Low | 186 Ų | 186 | 141.8 Ų | 141.8 | 82% | 0.816 | 71% | 0.71 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -103.8 | -6.2 | 179.9 | -87.5 | -89.8 | 0 | 0 | 0 | 114.8 | G56 | G56-F58 PolarHBondContact O-N 2.86Š|
| 59 | D | 69.7 | Low | 65.7 | Low | 117 Ų | 117 | 142.4 Ų | 142.4 | 63% | 0.626 | 71% | 0.709 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -90.4 | -15.5 | -177.7 | -65.3 | -43.9 | 0 | 0 | 0 | 112.8 | E55 G56 | E55-D59 HydrophobicContact CG-CB 4.23Å; G56-D59 VanDerWaalsContact CA-OD2 3.28Å; G56-D59 WeakPolarHBondContact CA-OD2 3.28Å; G56-D59 PolarHBondContact N-OD2 2.91Å; G56-D59 PolarHBondContact O-N 3.35Å |
| 60 | A | 72.3 | Confident | 65.5 | Low | 37 Ų | 37 | 137.8 Ų | 137.8 | 31% | 0.306 | 70% | 0.7 | S | S | . | * | S | Bend | trans | -56.3 | 131.3 | 162.6 | 0 | 0 | 0 | 0 | 0 | 107 | E62 | A60-E62 PolarHBondContact O-N 3.31Š|
| 61 | P | 64.3 | Low | 64.9 | Low | 103 Ų | 103 | 133.6 Ų | 133.6 | 67% | 0.669 | 69% | 0.686 | S | S | * | * | | | trans | -60.3 | 95.5 | 162 | 26.9 | -30 | 0 | 0 | 0 | 105.2 | D63 | P61-D63 PolarHBondContact O-N 2.88Š|
| 62 | E | 57 | Low | 64.7 | Low | 145 Ų | 145 | 136.9 Ų | 136.9 | 68% | 0.678 | 69% | 0.692 | S | S | * | * | | | trans | -59 | 90.1 | 157.8 | -75.5 | -82.1 | 166 | 0 | 0 | 103.6 | A60 S64 | A60-E62 PolarHBondContact O-N 3.31Å; E62-S64 PolarHBondContact O-N 3.26Å |
| 63 | D | 52.5 | Low | 64.4 | Low | 137 Ų | 137 | 133.8 Ų | 133.8 | 73% | 0.733 | 68% | 0.678 | S | S | * | * | | | trans | -58.7 | 67.7 | 148.6 | -75.2 | -34.8 | 0 | 0 | 0 | 106.1 | P61 H65 | P61-D63 PolarHBondContact O-N 2.88Å; D63-H65 WeakPolarHBondContact O-CB 3.17Å; D63-H65 PolarHBondContact O-N 2.99Å |
| 64 | S | 50.6 | Low | 64 | Low | 95 Ų | 95 | 130 Ų | 130 | 66% | 0.664 | 66% | 0.656 | S | S | * | * | | | trans | -79.5 | 47.6 | 157.8 | 72.7 | 0 | 0 | 0 | 0 | 107.9 | E62 | E62-S64 PolarHBondContact O-N 3.26Š|
| 65 | H | 53.7 | Low | 63.9 | Low | 152 Ų | 152 | 129.4 Ų | 129.4 | 70% | 0.704 | 65% | 0.652 | S | S | * | * | | | | 7.4 | 128.3 | 125.8 | -150.1 | -93.6 | 0 | 0 | 0 | 113.8 | D63 | D63-H65 WeakPolarHBondContact O-CB 3.17Å; D63-H65 PolarHBondContact O-N 2.99Å |
| 66 | L | 50.6 | Low | 64 | Low | 121 Ų | 121 | 129.3 Ų | 129.3 | 63% | 0.634 | 66% | 0.657 | S | S | * | * | | | trans | 73.5 | 79.2 | -175.2 | -39.2 | 175.1 | 0 | 0 | 0 | 110.8 | K68 | L66-K68 PolarHBondContact O-N 3.47Š|
| 67 | E | 49.7 | Very low | 63.8 | Low | 177 Ų | 177 | 132 Ų | 132 | 83% | 0.827 | 66% | 0.664 | S | S | * | * | | | | -8.6 | 73.3 | 84.8 | -62.3 | -168.5 | 167.4 | 0 | 0 | 110.5 | E69 | E67-E69 PolarHBondContact O-N 3.07Š|
| 68 | K | 59 | Low | 63.8 | Low | 178 Ų | 178 | 123.7 Ų | 123.7 | 77% | 0.774 | 64% | 0.638 | S | S | * | * | | | trans | -48.7 | 108.9 | 161.8 | -103.7 | 127.5 | 178.1 | 174.5 | 0 | 102.4 | L66 P70 | L66-K68 PolarHBondContact O-N 3.47Å; K68-P70 VanDerWaalsContact O-N 3.08Å |
| 69 | E | 57.9 | Low | 64.3 | Low | 170 Ų | 170 | 115.4 Ų | 115.4 | 79% | 0.794 | 60% | 0.602 | S | S | * | * | | | trans | -36.8 | 125 | 173.9 | -68.1 | -169.8 | 156 | 0 | 0 | 105.6 | E67 L71 | E67-E69 PolarHBondContact O-N 3.07Å; E69-L71 VanDerWaalsContact C-N 3.33Å; E69-L71 PolarHBondContact O-N 2.76Å |
| 70 | P | 64.3 | Low | 64.6 | Low | 104 Ų | 104 | 114.3 Ų | 114.3 | 68% | 0.675 | 60% | 0.601 | S | S | * | * | | | trans | -49.2 | 104.7 | -174 | -26.4 | 32 | 0 | 0 | 0 | 107.7 | K68 E72 R89 | K68-P70 VanDerWaalsContact O-N 3.08Å; P70-E72 PolarHBondContact O-N 3.09Å; P70-E72 VanDerWaalsContact O-N 3.09Å; P70-R89 VanDerWaalsContact CB-NH1 3.33Å; P70-R89 PolarHBondContact O-NH1 3.06Å |
| 71 | L | 63.6 | Low | 64.8 | Low | 103 Ų | 103 | 118.5 Ų | 118.5 | 54% | 0.539 | 62% | 0.623 | S | S | . | * | | | trans | -40.7 | 124.7 | -176.5 | -84 | 162.5 | 0 | 0 | 0 | 106.6 | E69 K73 R89 | E69-L71 VanDerWaalsContact C-N 3.33Å; E69-L71 PolarHBondContact O-N 2.76Å; L71-K73 PolarHBondContact O-N 3.19Å; L71-R89 HydrophobicContact CB-CB 4.31Å; L71-R89 HydrophobicContact CD1-CB 4.23Å; L71-R89 WeakPolarHBondContact O-CD 3.47Å; L71-R89 PolarHBondContact O-NH1 3.23Å |
| 72 | E | 66.6 | Low | 65.3 | Low | 177 Ų | 177 | 115.7 Ų | 115.7 | 83% | 0.827 | 60% | 0.604 | S | S | * | * | | | trans | -43.2 | 132.6 | -169.8 | -68.1 | -173.8 | 163.3 | 0 | 0 | 110.1 | P70 F74 | P70-E72 PolarHBondContact O-N 3.09Å; P70-E72 VanDerWaalsContact O-N 3.09Å; E72-F74 PolarHBondContact O-N 3.5Å; E72-F74 VanDerWaalsContact O-N 3.11Å |
| 73 | K | 66.8 | Low | 66.4 | Low | 149 Ų | 149 | 116.9 Ų | 116.9 | 65% | 0.648 | 61% | 0.607 | S | S | * | * | P | Polyproline II helix | trans | -54.8 | 126.1 | -179.5 | -72.3 | 178.4 | -176.2 | -174.3 | 0 | 107.4 | L71 R89 | L71-K73 PolarHBondContact O-N 3.19Å; K73-R89 VanDerWaalsContact CG-NH2 3.27Å |
| 74 | F | 70.3 | Confident | 67.7 | Low | 62 Ų | 62 | 114.8 Ų | 114.8 | 27% | 0.272 | 59% | 0.593 | S | S | . | * | P | Polyproline II helix | trans | -60 | 148.3 | 170 | -60.1 | -62.6 | 0 | 0 | 0 | 109.1 | E72 D76 D77 V78 N79 P80 | E72-F74 PolarHBondContact O-N 3.5Å; E72-F74 VanDerWaalsContact O-N 3.11Å; F74-D76 PolarHBondContact O-N 2.66Å; F74-D77 PolarHBondContact O-N 3.24Å; F74-D77 VanDerWaalsContact O-N 3.11Å; F74-V78 WeakPolarHBondContact CB-O 3.47Å; F74-N79 HydrophobicContact CD2-CB 4.33Å; F74-N79 HydrophobicContact CE2-CB 4.17Å; F74-P80 HydrophobicContact CD1-CG 4.02Å; F74-P80 HydrophobicContact CE1-CG 3.95Å |
| 75 | P | 76.6 | Confident | 69 | Low | 107 Ų | 107 | 118.3 Ų | 118.3 | 70% | 0.695 | 60% | 0.596 | S | S | * | * | G | 310 helix | trans | -53.4 | 133.9 | 168.6 | 23.7 | -32.2 | 0 | 0 | 0 | 109 | D77 V78 | P75-D77 PolarHBondContact O-N 2.68Å; P75-V78 PolarHBondContact O-N 2.76Å |
| 76 | D | 77.6 | Confident | 70.1 | Confident | 142 Ų | 142 | 114.5 Ų | 114.5 | 76% | 0.759 | 60% | 0.598 | S | S | * | * | G | 310 helix | trans | 62.7 | 14.5 | -178 | -53.4 | -41.9 | 0 | 0 | 0 | 116.9 | F74 V78 | F74-D76 PolarHBondContact O-N 2.66Å; D76-V78 HydrophobicContact CB-CG2 4.18Å; D76-V78 PolarHBondContact O-N 3.18Å |
| 77 | D | 74.3 | Confident | 71.4 | Confident | 85 Ų | 85 | 110.4 Ų | 110.4 | 46% | 0.455 | 59% | 0.585 | S | S | . | * | G | 310 helix | trans | 55.5 | 28.5 | -173.6 | -79.6 | -38.8 | 0 | 0 | 0 | 112.8 | F74 P75 | F74-D77 PolarHBondContact O-N 3.24Å; F74-D77 VanDerWaalsContact O-N 3.11Å; P75-D77 PolarHBondContact O-N 2.68Å |
| 78 | V | 76.7 | Confident | 72.7 | Confident | 50 Ų | 50 | 104.4 Ų | 104.4 | 30% | 0.303 | 56% | 0.562 | S | S | . | * | B | Isolated β-bridge | trans | -106.7 | 124.7 | 178 | -178.9 | 0 | 0 | 0 | 0 | 109.9 | F74 P75 D76 P80 K85 | F74-V78 WeakPolarHBondContact CB-O 3.47Å; P75-V78 PolarHBondContact O-N 2.76Å; D76-V78 HydrophobicContact CB-CG2 4.18Å; D76-V78 PolarHBondContact O-N 3.18Å; V78-P80 WeakPolarHBondContact O-CD 3.44Å; V78-K85 HydrophobicContact CG2-CB 4.47Å |
| 79 | N | 75.6 | Confident | 73.4 | Confident | 13 Ų | 13 | 99.6 Ų | 99.6 | 7% | 0.07 | 54% | 0.539 | C | S | . | . | | | trans | -68.1 | 122.8 | 175 | -175 | -20.7 | 0 | 0 | 0 | 110.1 | F74 V81 T82 K83 E84 G90 | F74-N79 HydrophobicContact CD2-CB 4.33Å; F74-N79 HydrophobicContact CE2-CB 4.17Å; N79-V81 PolarHBondContact O-N 3.18Å; N79-V81 WeakPolarHBondContact OD1-CB 3.46Å; N79-V81 PolarHBondContact OD1-N 3.33Å; N79-T82 VanDerWaalsContact CB-OG1 3.3Å; N79-T82 WeakPolarHBondContact CB-OG1 3.3Å; N79-T82 PolarHBondContact ND2-OG1 3.1Å; N79-K83 WeakPolarHBondContact O-CA 3.38Å; N79-K83 PolarHBondContact O-N 2.93Å; N79-E84 PolarHBondContact N-O 2.94Å; N79-E84 VanDerWaalsContact N-O 3.14Å; N79-G90 PolarHBondContact ND2-O 3.11Å |
| 80 | P | 77.1 | Confident | 74.1 | Confident | 93 Ų | 93 | 92.2 Ų | 92.2 | 60% | 0.604 | 51% | 0.509 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -65 | -20.2 | -180 | 25.8 | -34.5 | 0 | 0 | 0 | 113.6 | F74 V78 | F74-P80 HydrophobicContact CD1-CG 4.02Å; F74-P80 HydrophobicContact CE1-CG 3.95Å; V78-P80 WeakPolarHBondContact O-CD 3.44Å |
| 81 | V | 76.9 | Confident | 74.4 | Confident | 126 Ų | 126 | 92.9 Ų | 92.9 | 76% | 0.764 | 51% | 0.513 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -88.4 | -51.8 | -180 | -177.2 | 0 | 0 | 0 | 0 | 111.1 | N79 | N79-V81 PolarHBondContact O-N 3.18Å; N79-V81 WeakPolarHBondContact OD1-CB 3.46Å; N79-V81 PolarHBondContact OD1-N 3.33Å |
| 82 | T | 74.6 | Confident | 75 | Confident | 44 Ų | 44 | 91.6 Ų | 91.6 | 27% | 0.27 | 50% | 0.504 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -94.2 | -15.1 | -174.6 | 66.9 | 0 | 0 | 0 | 0 | 113.2 | N79 E84 E92 | N79-T82 VanDerWaalsContact CB-OG1 3.3Å; N79-T82 WeakPolarHBondContact CB-OG1 3.3Å; N79-T82 PolarHBondContact ND2-OG1 3.1Å; T82-E84 PolarHBondContact O-N 3.14Å; T82-E84 VanDerWaalsContact O-N 3.1Å; T82-E92 HydrophobicContact CG2-CG 4.24Å; T82-E92 WeakPolarHBondContact CG2-OE1 3.18Å |
| 83 | K | 79.3 | Confident | 75.5 | Confident | 170 Ų | 170 | 84.1 Ų | 84.1 | 74% | 0.739 | 47% | 0.471 | S | S | * | . | | | trans | 57.8 | 11.3 | -173.3 | -55.6 | 179.6 | -173.1 | 174.7 | 0 | 114.3 | N79 | N79-K83 WeakPolarHBondContact O-CA 3.38Å; N79-K83 PolarHBondContact O-N 2.93Å |
| 84 | E | 80.3 | Confident | 75.7 | Confident | 92 Ų | 92 | 83 Ų | 83 | 43% | 0.43 | 48% | 0.477 | S | S | . | . | | | trans | -76.6 | 142 | 177.3 | -61.4 | -165.3 | 161.9 | 0 | 0 | 110.9 | N79 T82 | N79-E84 PolarHBondContact N-O 2.94Å; N79-E84 VanDerWaalsContact N-O 3.14Å; T82-E84 PolarHBondContact O-N 3.14Å; T82-E84 VanDerWaalsContact O-N 3.1Å |
| 85 | K | 78.8 | Confident | 76 | Confident | 169 Ų | 169 | 89.5 Ų | 89.5 | 74% | 0.735 | 50% | 0.499 | S | S | * | . | B | Isolated β-bridge | trans | -105.1 | 123.4 | 176.6 | -174.4 | 177.3 | -178.5 | 175.7 | 0 | 109.2 | V78 G87 | V78-K85 HydrophobicContact CG2-CB 4.47Å; K85-G87 VanDerWaalsContact C-N 3.34Å |
| 86 | G | 75.3 | Confident | 75.5 | Confident | 73 Ų | 73 | 94.7 Ų | 94.7 | 75% | 0.753 | 51% | 0.507 | S | S | * | . | S | Bend | trans | 84.4 | 0.6 | 176.8 | 0 | 0 | 0 | 0 | 0 | 115.8 | | |
| 87 | G | 78.5 | Confident | 75.4 | Confident | 35 Ų | 35 | 89.5 Ų | 89.5 | 36% | 0.361 | 49% | 0.487 | S | S | . | . | S | Bend | trans | -70.2 | 166.5 | 173.6 | 0 | 0 | 0 | 0 | 0 | 113.4 | K85 R89 | K85-G87 VanDerWaalsContact C-N 3.34Å; G87-R89 PolarHBondContact O-N 3.03Å |
| 88 | P | 76.4 | Confident | 75.7 | Confident | 51 Ų | 51 | 89.6 Ų | 89.6 | 33% | 0.331 | 49% | 0.487 | S | S | . | . | P | Polyproline II helix | trans | -58 | 131.7 | 175.1 | 23 | -30.6 | 0 | 0 | 0 | 110.7 | G90 | P88-G90 PolarHBondContact O-N 3Š|
| 89 | R | 73.6 | Confident | 75.9 | Confident | 76 Ų | 76 | 91.8 Ų | 91.8 | 29% | 0.287 | 49% | 0.49 | S | S | . | . | S | Bend | trans | -58.7 | 123.7 | 174.9 | -60 | -172.8 | -169.1 | 160.1 | 9.8 | 109.9 | P70 L71 K73 G87 R101 | P70-R89 VanDerWaalsContact CB-NH1 3.33Å; P70-R89 PolarHBondContact O-NH1 3.06Å; L71-R89 HydrophobicContact CB-CB 4.31Å; L71-R89 HydrophobicContact CD1-CB 4.23Å; L71-R89 WeakPolarHBondContact O-CD 3.47Å; L71-R89 PolarHBondContact O-NH1 3.23Å; K73-R89 VanDerWaalsContact CG-NH2 3.27Å; G87-R89 PolarHBondContact O-N 3.03Å; R89-R101 PolarHBondContact O-NH2 3.38Å |
| 90 | G | 72.7 | Confident | 76.3 | Confident | 16 Ų | 16 | 96 Ų | 96 | 17% | 0.165 | 51% | 0.509 | C | S | . | . | S | Bend | trans | 125.3 | -172.7 | 179.4 | 0 | 0 | 0 | 0 | 0 | 112.9 | N79 P88 | N79-G90 PolarHBondContact ND2-O 3.11Å; P88-G90 PolarHBondContact O-N 3Å |
| 91 | P | 71.1 | Confident | 76.2 | Confident | 117 Ų | 117 | 97.1 Ų | 97.1 | 76% | 0.76 | 50% | 0.501 | S | S | * | . | S | Bend | trans | -63.1 | 156.2 | 168.5 | 27.7 | -33.5 | 0 | 0 | 0 | 111.1 | | |
| 92 | E | 76.1 | Confident | 76.3 | Confident | 77 Ų | 77 | 100.2 Ų | 100.2 | 36% | 0.36 | 51% | 0.505 | S | S | . | . | | | trans | -49.9 | 133.4 | 175 | -68.8 | -56.3 | 138.3 | 0 | 0 | 111.1 | T82 T94 | T82-E92 HydrophobicContact CG2-CG 4.24Å; T82-E92 WeakPolarHBondContact CG2-OE1 3.18Å; E92-T94 PolarHBondContact O-N 3.31Å; E92-T94 PolarHBondContact O-OG1 3.11Å |
| 93 | P | 76.6 | Confident | 76.7 | Confident | 19 Ų | 19 | 101.7 Ų | 101.7 | 12% | 0.123 | 53% | 0.528 | C | S | . | . | | | trans | -60.7 | 101.4 | 177 | 23.7 | -31.6 | 0 | 0 | 0 | 109.9 | D98 W99 | P93-D98 HydrophobicContact CB-CB 3.37Å; P93-W99 HydrophobicContact CB-CD2 4.14Å; P93-W99 HydrophobicContact CB-CG 4.24Å; P93-W99 HydrophobicContact CB-CZ2 4.38Å; P93-W99 HydrophobicContact CG-CD2 3.93Å; P93-W99 HydrophobicContact CG-CE3 4.19Å; P93-W99 HydrophobicContact CG-CH2 3.99Å; P93-W99 HydrophobicContact CG-CZ2 3.68Å; P93-W99 HydrophobicContact CG-CZ3 4.24Å; P93-W99 PolarHBondContact O-NE1 3.11Å |
| 94 | T | 72.2 | Confident | 76.9 | Confident | 126 Ų | 126 | 102 Ų | 102 | 77% | 0.773 | 53% | 0.525 | S | S | * | . | | | trans | -97.8 | -12.5 | -165.9 | -24.3 | 0 | 0 | 0 | 0 | 112.4 | E92 D98 | E92-T94 PolarHBondContact O-N 3.31Å; E92-T94 PolarHBondContact O-OG1 3.11Å; T94-D98 PolarHBondContact N-OD2 2.95Å; T94-D98 VanDerWaalsContact N-OD2 3.08Å |
| 95 | R | 75.7 | Confident | 77 | Confident | 198 Ų | 198 | 102.7 Ų | 102.7 | 75% | 0.747 | 54% | 0.538 | S | S | * | . | S | Bend | trans | -133.9 | 160.4 | -176.1 | -147.4 | 176.7 | -176.9 | 91.8 | 0.5 | 112.9 | G97 D98 | R95-G97 PolarHBondContact O-N 3.14Å; R95-D98 PolarHBondContact N-OD2 3.21Å; R95-D98 WeakPolarHBondContact O-CB 3.09Å; R95-D98 PolarHBondContact O-N 3.15Å |
| 96 | Y | 65.3 | Low | 76.9 | Confident | 217 Ų | 217 | 98 Ų | 98 | 85% | 0.851 | 52% | 0.521 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -57.5 | 121.2 | 172.4 | -172.5 | -97.3 | 0 | 0 | 0 | 109.9 | | |
| 97 | G | 75.9 | Confident | 76.8 | Confident | 33 Ų | 33 | 100.6 Ų | 100.6 | 34% | 0.34 | 52% | 0.517 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 108 | -22.3 | -174.7 | 0 | 0 | 0 | 0 | 0 | 114.8 | R95 W99 E100 | R95-G97 PolarHBondContact O-N 3.14Å; G97-W99 PolarHBondContact O-N 3.25Å; G97-E100 PolarHBondContact O-N 3.41Å; G97-E100 VanDerWaalsContact O-N 3.17Å |
| 98 | D | 81.4 | Confident | 76 | Confident | 87 Ų | 87 | 110 Ų | 110 | 47% | 0.465 | 55% | 0.549 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -71.3 | -21.1 | 177.3 | -63.6 | -26.1 | 0 | 0 | 0 | 112.3 | P93 T94 R95 E100 | P93-D98 HydrophobicContact CB-CB 3.37Å; T94-D98 PolarHBondContact N-OD2 2.95Å; T94-D98 VanDerWaalsContact N-OD2 3.08Å; R95-D98 PolarHBondContact N-OD2 3.21Å; R95-D98 WeakPolarHBondContact O-CB 3.09Å; R95-D98 PolarHBondContact O-N 3.15Å; D98-E100 VanDerWaalsContact C-N 3.28Å |
| 99 | W | 80.8 | Confident | 76 | Confident | 96 Ų | 96 | 113 Ų | 113 | 36% | 0.364 | 56% | 0.56 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -79.2 | -7.8 | 175.2 | -63.3 | 85.8 | 0 | 0 | 0 | 113.2 | P93 G97 I106 F108 | P93-W99 HydrophobicContact CB-CD2 4.14Å; P93-W99 HydrophobicContact CB-CG 4.24Å; P93-W99 HydrophobicContact CB-CZ2 4.38Å; P93-W99 HydrophobicContact CG-CD2 3.93Å; P93-W99 HydrophobicContact CG-CE3 4.19Å; P93-W99 HydrophobicContact CG-CH2 3.99Å; P93-W99 HydrophobicContact CG-CZ2 3.68Å; P93-W99 HydrophobicContact CG-CZ3 4.24Å; P93-W99 PolarHBondContact O-NE1 3.11Å; G97-W99 PolarHBondContact O-N 3.25Å; W99-I106 VanDerWaalsContact CE3-O 3.29Å; W99-I106 PolarHBondContact O-N 2.98Å; W99-F108 AromaticContact CH2-CD1 3.76Å; W99-F108 HydrophobicContact CH2-CD1 3.76Å; W99-F108 AromaticContact CH2-CE1 3.71Å; W99-F108 HydrophobicContact CH2-CE1 3.71Å; W99-F108 AromaticContact CZ3-CD1 3.76Å; W99-F108 HydrophobicContact CZ3-CD1 3.76Å; W99-F108 HydrophobicContact CZ3-CE1 4.03Å |
| 100 | E | 83 | Confident | 76.2 | Confident | 102 Ų | 102 | 114.9 Ų | 114.9 | 48% | 0.477 | 57% | 0.574 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -104.1 | 123.2 | -178.1 | -64.4 | -176.8 | -170.4 | 0 | 0 | 111.1 | G97 D98 R104 | G97-E100 PolarHBondContact O-N 3.41Å; G97-E100 VanDerWaalsContact O-N 3.17Å; D98-E100 VanDerWaalsContact C-N 3.28Å; E100-R104 WeakPolarHBondContact CA-O 3.08Å |
| 101 | R | 76.8 | Confident | 76.3 | Confident | 116 Ų | 116 | 120.4 Ų | 120.4 | 44% | 0.438 | 60% | 0.597 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -128.5 | 129.5 | 168.8 | -70.7 | -169.9 | 174 | 151.5 | -3.4 | 110.7 | R89 G103 R104 I106 | R89-R101 PolarHBondContact O-NH2 3.38Å; R101-G103 PolarHBondContact O-N 3.32Å; R101-R104 PolarHBondContact N-O 3.24Å; R101-R104 PolarHBondContact O-N 3.43Å; R101-I106 HydrophobicContact CB-CD1 3.76Å; R101-I106 HydrophobicContact CG-CD1 3.9Å |
| 102 | K | 78.4 | Confident | 76.7 | Confident | 191 Ų | 191 | 120.6 Ų | 120.6 | 83% | 0.83 | 59% | 0.587 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 52.4 | 38.7 | -177.5 | -57.5 | -175 | 174.7 | -170.7 | 0 | 112 | R104 | K102-R104 PolarHBondContact O-N 3.2Š|
| 103 | G | 83.2 | Confident | 76.7 | Confident | 74 Ų | 74 | 123.3 Ų | 123.3 | 76% | 0.763 | 60% | 0.601 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 68.9 | 15.1 | -177.7 | 0 | 0 | 0 | 0 | 0 | 115.1 | R101 | R101-G103 PolarHBondContact O-N 3.32Š|
| 104 | R | 82.1 | Confident | 76.7 | Confident | 177 Ų | 177 | 130.3 Ų | 130.3 | 67% | 0.668 | 63% | 0.633 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -112.3 | 130.2 | 174.2 | -64.5 | -174.9 | -69.1 | -168.9 | 0.7 | 109.9 | E100 R101 K102 | E100-R104 WeakPolarHBondContact CA-O 3.08Å; R101-R104 PolarHBondContact N-O 3.24Å; R101-R104 PolarHBondContact O-N 3.43Å; K102-R104 PolarHBondContact O-N 3.2Å |
| 105 | C | 83.2 | Confident | 77 | Confident | 106 Ų | 106 | 130.6 Ų | 130.6 | 72% | 0.716 | 62% | 0.623 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -67.9 | 127.5 | 166.2 | -169.5 | 0 | 0 | 0 | 0 | 108.5 | | |
| 106 | I | 75.7 | Confident | 77.1 | Confident | 72 Ų | 72 | 125.4 Ų | 125.4 | 37% | 0.369 | 61% | 0.614 | S | S | . | * | | | trans | -103.2 | 135.6 | 174.5 | -57.8 | -178 | 0 | 0 | 0 | 106.7 | W99 R101 | W99-I106 VanDerWaalsContact CE3-O 3.29Å; W99-I106 PolarHBondContact O-N 2.98Å; R101-I106 HydrophobicContact CB-CD1 3.76Å; R101-I106 HydrophobicContact CG-CD1 3.9Å |
| 107 | D | 74.1 | Confident | 78.1 | Confident | 126 Ų | 126 | 117.8 Ų | 117.8 | 67% | 0.674 | 59% | 0.594 | S | S | * | * | | | trans | -127.6 | 154.3 | 174.5 | -163.4 | 8 | 0 | 0 | 0 | 108.5 | | |
| 108 | F | 62.8 | Low | 78.3 | Confident | 233 Ų | 233 | 125.5 Ų | 125.5 | 100% | 1.022 | 62% | 0.617 | S | S | * | * | | | trans | -84.7 | 0 | -173.6 | 47.9 | -101.8 | 0 | 0 | 0 | 113.9 | W99 | W99-F108 AromaticContact CH2-CD1 3.76Å; W99-F108 HydrophobicContact CH2-CD1 3.76Å; W99-F108 AromaticContact CH2-CE1 3.71Å; W99-F108 HydrophobicContact CH2-CE1 3.71Å; W99-F108 AromaticContact CZ3-CD1 3.76Å; W99-F108 HydrophobicContact CZ3-CD1 3.76Å; W99-F108 HydrophobicContact CZ3-CE1 4.03Å |