| 1 | M | 50 | Low | 62.4 | Low | 231 Ų | 231 | 165.7 Ų | 165.7 | 100% | 1.138 | 87% | 0.869 | S | S | * | * | | | | 0 | 115.4 | 0 | -89 | 177.9 | 163 | 0 | 0 | 109.8 | K3 | M1-K3 PolarHBondContact O-N 2.85Š|
| 2 | P | 62 | Low | 61.9 | Low | 131 Ų | 131 | 157.5 Ų | 157.5 | 85% | 0.851 | 85% | 0.854 | S | S | * | * | | | trans | -72.1 | 118 | 172.2 | -9.5 | 26 | 0 | 0 | 0 | 109.5 | R4 | P2-R4 PolarHBondContact O-N 3.42Š|
| 3 | K | 67.8 | Low | 61.6 | Low | 203 Ų | 203 | 156.2 Ų | 156.2 | 88% | 0.883 | 85% | 0.846 | S | S | * | * | | | trans | -79.6 | 106.9 | 175 | -67.7 | -176.3 | 171.6 | 98.7 | 0 | 108.8 | M1 | M1-K3 PolarHBondContact O-N 2.85Š|
| 4 | R | 73.9 | Confident | 61.4 | Low | 244 Ų | 244 | 160.1 Ų | 160.1 | 92% | 0.921 | 85% | 0.851 | S | S | * | * | | | trans | -69.4 | 130.5 | 173.2 | -83 | -177.2 | -81.7 | 126.6 | -3.9 | 109.9 | P2 | P2-R4 PolarHBondContact O-N 3.42Š|
| 5 | K | 65.6 | Low | 61.7 | Low | 204 Ų | 204 | 154 Ų | 154 | 89% | 0.887 | 83% | 0.832 | S | S | * | * | | | trans | -81.2 | 133.3 | 176 | -75.7 | -84.8 | -174.6 | 172.7 | 0 | 110.2 | | |
| 6 | A | 64.9 | Low | 61.8 | Low | 94 Ų | 94 | 155.8 Ų | 155.8 | 78% | 0.777 | 83% | 0.83 | S | S | * | * | | | trans | 54.7 | 109.7 | 155 | 0 | 0 | 0 | 0 | 0 | 118.1 | | |
| 7 | E | 58.8 | Low | 62 | Low | 200 Ų | 200 | 154.2 Ų | 154.2 | 94% | 0.935 | 83% | 0.827 | S | S | * | * | | | trans | -48.6 | 129.6 | 151.2 | -72.6 | 164.6 | 118.6 | 0 | 0 | 111.3 | | |
| 8 | G | 59.4 | Low | 62.1 | Low | 68 Ų | 68 | 155.6 Ų | 155.6 | 70% | 0.701 | 82% | 0.824 | S | S | * | * | | | trans | 46.5 | 84.3 | 137 | 0 | 0 | 0 | 0 | 0 | 118.4 | A10 | G8-A10 PolarHBondContact O-N 3.31Š|
| 9 | D | 58.3 | Low | 62.5 | Low | 160 Ų | 160 | 155.8 Ų | 155.8 | 86% | 0.856 | 83% | 0.826 | S | S | * | * | | | trans | -77.4 | 78.6 | 143.9 | -162.5 | -100.8 | 0 | 0 | 0 | 108.1 | | |
| 10 | A | 63.3 | Low | 63 | Low | 92 Ų | 92 | 153.2 Ų | 153.2 | 76% | 0.76 | 81% | 0.809 | S | S | * | * | | | trans | -106.9 | 61.9 | 172.2 | 0 | 0 | 0 | 0 | 0 | 108.8 | G8 | G8-A10 PolarHBondContact O-N 3.31Š|
| 11 | K | 62.1 | Low | 64 | Low | 196 Ų | 196 | 147.8 Ų | 147.8 | 85% | 0.852 | 78% | 0.783 | S | S | * | * | | | trans | -107.6 | 57.8 | 160.4 | -88.5 | -177.6 | 176.3 | 176.9 | 0 | 109.9 | | |
| 12 | G | 57.1 | Low | 65.3 | Low | 67 Ų | 67 | 144.8 Ų | 144.8 | 69% | 0.691 | 77% | 0.766 | S | S | * | * | S | Bend | trans | -95.9 | 102.9 | 155.8 | 0 | 0 | 0 | 0 | 0 | 107.4 | K14 | G12-K14 PolarHBondContact O-N 3.13Š|
| 13 | D | 57.7 | Low | 65.9 | Low | 140 Ų | 140 | 147.7 Ų | 147.7 | 75% | 0.749 | 76% | 0.76 | S | S | * | * | | | trans | -37.2 | 122.4 | 179.4 | -160.9 | -86.5 | 0 | 0 | 0 | 113.1 | A15 | D13-A15 VanDerWaalsContact OD1-CB 3.22Å; D13-A15 WeakPolarHBondContact OD1-CB 3.12Å; D13-A15 PolarHBondContact OD1-N 3.03Å; D13-A15 PolarHBondContact O-N 3.11Å |
| 14 | K | 59.4 | Low | 66.4 | Low | 212 Ų | 212 | 145.7 Ų | 145.7 | 92% | 0.922 | 75% | 0.747 | S | S | * | * | | | trans | -77.2 | 37.5 | 178.7 | -83.3 | 179.1 | 178.7 | 170.4 | 0 | 112.2 | G12 K16 | G12-K14 PolarHBondContact O-N 3.13Å; K14-K16 PolarHBondContact O-N 3.07Å |
| 15 | A | 65.8 | Low | 66.8 | Low | 68 Ų | 68 | 136.5 Ų | 136.5 | 56% | 0.562 | 72% | 0.719 | S | S | * | * | | | trans | -82.7 | 90.4 | 165.9 | 0 | 0 | 0 | 0 | 0 | 109.5 | D13 V17 | D13-A15 VanDerWaalsContact OD1-CB 3.22Å; D13-A15 WeakPolarHBondContact OD1-CB 3.12Å; D13-A15 PolarHBondContact OD1-N 3.03Å; D13-A15 PolarHBondContact O-N 3.11Å; A15-V17 PolarHBondContact O-N 3.05Å |
| 16 | K | 63.6 | Low | 67.4 | Low | 183 Ų | 183 | 129.8 Ų | 129.8 | 80% | 0.796 | 70% | 0.702 | S | S | * | * | | | trans | 7.8 | 84.3 | 154.8 | -149.1 | 167.2 | -169.7 | 171 | 0 | 113.7 | K14 K18 | K14-K16 PolarHBondContact O-N 3.07Å; K16-K18 PolarHBondContact O-N 3.37Å |
| 17 | V | 64.1 | Low | 68.2 | Low | 128 Ų | 128 | 133.9 Ų | 133.9 | 78% | 0.776 | 70% | 0.697 | S | S | * | * | | | trans | -64 | 94 | 160.9 | 174.1 | 0 | 0 | 0 | 0 | 104.9 | A15 D19 | A15-V17 PolarHBondContact O-N 3.05Å; V17-D19 PolarHBondContact O-N 3.02Å; V17-D19 VanDerWaalsContact C-N 3.35Å |
| 18 | K | 64.5 | Low | 69.1 | Low | 179 Ų | 179 | 131 Ų | 131 | 78% | 0.778 | 69% | 0.688 | S | S | * | * | | | trans | -59.1 | 97.3 | -179 | -89.2 | 177.8 | 171.5 | 178.8 | 0 | 108.8 | K16 E20 | K16-K18 PolarHBondContact O-N 3.37Å; K18-E20 PolarHBondContact O-N 3.41Å |
| 19 | D | 68.9 | Low | 70.2 | Confident | 160 Ų | 160 | 132.4 Ų | 132.4 | 86% | 0.856 | 69% | 0.687 | S | S | * | * | S | Bend | trans | 57.9 | -11.9 | 140.7 | -153.7 | 55.2 | 0 | 0 | 0 | 120.2 | V17 P21 | V17-D19 PolarHBondContact O-N 3.02Å; V17-D19 VanDerWaalsContact C-N 3.35Å; D19-P21 WeakPolarHBondContact O-CD 3.48Å |
| 20 | E | 72.1 | Confident | 71.5 | Confident | 104 Ų | 104 | 127.6 Ų | 127.6 | 49% | 0.486 | 67% | 0.669 | S | S | . | * | S | Bend | trans | -82.8 | 119.9 | 168.7 | -170.1 | 74.5 | -137 | 0 | 0 | 107.8 | K18 Q22 S25 | K18-E20 PolarHBondContact O-N 3.41Å; E20-Q22 PolarHBondContact O-N 3.47Å; E20-S25 WeakPolarHBondContact CG-OG 3.4Å |
| 21 | P | 83.9 | Confident | 72.5 | Confident | 40 Ų | 40 | 132.8 Ų | 132.8 | 26% | 0.26 | 67% | 0.674 | S | S | . | * | | | trans | -64.9 | 118.6 | 178.8 | -11.4 | 23.7 | 0 | 0 | 0 | 107.7 | D19 R23 R24 S25 | D19-P21 WeakPolarHBondContact O-CD 3.48Å; P21-R23 PolarHBondContact O-N 3.23Å; P21-R24 PolarHBondContact O-N 3.18Å; P21-R24 WeakPolarHBondContact O-CB 3.4Å; P21-R24 WeakPolarHBondContact O-CA 3.18Å; P21-R24 HydrophobicContact CG-CB 4.11Å; P21-R24 HydrophobicContact CB-CG 3.84Å; P21-R24 HydrophobicContact CB-CB 4.07Å; P21-R24 HydrophobicContact CG-CG 3.8Å; P21-S25 PolarHBondContact O-N 2.95Å |
| 22 | Q | 78.1 | Confident | 73.6 | Confident | 167 Ų | 167 | 129.3 Ų | 129.3 | 78% | 0.78 | 67% | 0.672 | S | S | * | * | H | α-helix | trans | -49 | -31.9 | 179.5 | -174 | -179.8 | -0.2 | 0 | 0 | 112.6 | E20 | E20-Q22 PolarHBondContact O-N 3.47Å |
| 23 | R | 75.5 | Confident | 75.1 | Confident | 192 Ų | 192 | 130.3 Ų | 130.3 | 73% | 0.725 | 67% | 0.674 | S | S | * | * | H | α-helix | trans | -77.1 | -25.4 | 176.2 | -52 | -165 | 98.1 | -158.3 | 8.1 | 113.9 | P21 R27 | P21-R23 PolarHBondContact O-N 3.23Å; R23-R27 WeakPolarHBondContact O-CD 2.99Å; R23-R27 WeakPolarHBondContact O-CG 3.46Å |
| 24 | R | 78 | Confident | 76.4 | Confident | 162 Ų | 162 | 129.1 Ų | 129.1 | 61% | 0.611 | 67% | 0.674 | S | S | * | * | H | α-helix | trans | -78.6 | -45.6 | 177 | -69.3 | -169.1 | -155.2 | 133.6 | 4.5 | 111.2 | P21 A26 R27 L28 | P21-R24 PolarHBondContact O-N 3.18Å; P21-R24 WeakPolarHBondContact O-CB 3.4Å; P21-R24 WeakPolarHBondContact O-CA 3.18Å; P21-R24 HydrophobicContact CG-CB 4.11Å; P21-R24 HydrophobicContact CB-CG 3.84Å; P21-R24 HydrophobicContact CB-CB 4.07Å; P21-R24 HydrophobicContact CG-CG 3.8Å; R24-A26 PolarHBondContact O-N 3.38Å; R24-R27 WeakPolarHBondContact O-CB 3.37Å; R24-R27 PolarHBondContact O-N 3.38Å; R24-L28 WeakPolarHBondContact O-CG 3.22Å; R24-L28 PolarHBondContact O-N 3.45Å |
| 25 | S | 82.4 | Confident | 77.6 | Confident | 50 Ų | 50 | 124.8 Ų | 124.8 | 35% | 0.35 | 67% | 0.667 | S | S | . | * | H | α-helix | trans | -60.5 | -45.2 | 179.9 | -28.9 | 0 | 0 | 0 | 0 | 112.4 | E20 P21 R27 L28 S29 | E20-S25 WeakPolarHBondContact CG-OG 3.4Å; P21-S25 PolarHBondContact O-N 2.95Å; S25-R27 PolarHBondContact O-N 3Å; S25-L28 PolarHBondContact O-N 3.06Å; S25-S29 PolarHBondContact O-N 3.32Å; S25-S29 PolarHBondContact O-OG 3.39Å |
| 26 | A | 77.8 | Confident | 78.5 | Confident | 63 Ų | 63 | 130.8 Ų | 130.8 | 52% | 0.521 | 68% | 0.681 | S | S | . | * | H | α-helix | trans | -63.9 | -29 | 177.4 | 0 | 0 | 0 | 0 | 0 | 112.9 | R24 S29 | R24-A26 PolarHBondContact O-N 3.38Å; A26-S29 PolarHBondContact O-OG 3.37Å |
| 27 | R | 80.4 | Confident | 79.5 | Confident | 181 Ų | 181 | 128 Ų | 128 | 68% | 0.683 | 68% | 0.681 | S | S | * | * | H | α-helix | trans | -77.8 | -33.6 | 175.1 | -73.7 | 172.6 | -176.1 | -152.2 | -1.7 | 112.4 | R23 R24 S25 | R23-R27 WeakPolarHBondContact O-CD 2.99Å; R23-R27 WeakPolarHBondContact O-CG 3.46Å; R24-R27 WeakPolarHBondContact O-CB 3.37Å; R24-R27 PolarHBondContact O-N 3.38Å; S25-R27 PolarHBondContact O-N 3Å |
| 28 | L | 79.4 | Confident | 80.3 | Confident | 139 Ų | 139 | 128.8 Ų | 128.8 | 73% | 0.728 | 68% | 0.677 | S | S | * | * | H | α-helix | trans | -78.1 | -31.7 | 179.3 | -70.2 | 172.9 | 0 | 0 | 0 | 112.7 | R24 S25 A30 | R24-L28 WeakPolarHBondContact O-CG 3.22Å; R24-L28 PolarHBondContact O-N 3.45Å; S25-L28 PolarHBondContact O-N 3.06Å; L28-A30 VanDerWaalsContact C-N 3.35Å |
| 29 | S | 81.9 | Confident | 81 | Confident | 98 Ų | 98 | 126 Ų | 126 | 69% | 0.685 | 68% | 0.676 | S | S | * | * | H | α-helix | trans | -78.4 | -20.2 | 176.3 | 63.4 | 0 | 0 | 0 | 0 | 113.3 | S25 A26 K31 | S25-S29 PolarHBondContact O-N 3.32Å; S25-S29 PolarHBondContact O-OG 3.39Å; A26-S29 PolarHBondContact O-OG 3.37Å; S29-K31 PolarHBondContact O-N 2.93Å |
| 30 | A | 85.4 | Confident | 81.4 | Confident | 58 Ų | 58 | 127.3 Ų | 127.3 | 48% | 0.479 | 68% | 0.675 | S | S | . | * | S | Bend | trans | -68.8 | 124.5 | 172.3 | 0 | 0 | 0 | 0 | 0 | 109.8 | L28 | L28-A30 VanDerWaalsContact C-N 3.35Š|
| 31 | K | 84.8 | Confident | 81.7 | Confident | 201 Ų | 201 | 128.5 Ų | 128.5 | 87% | 0.874 | 69% | 0.691 | S | S | * | * | P | Polyproline II helix | trans | -59.9 | 131.7 | 171.5 | -76.3 | 172.5 | 175.5 | 170.5 | 0 | 109.1 | S29 | S29-K31 PolarHBondContact O-N 2.93Š|
| 32 | P | 85.3 | Confident | 81 | Confident | 123 Ų | 123 | 136.2 Ų | 136.2 | 80% | 0.799 | 72% | 0.721 | S | S | * | * | P | Polyproline II helix | trans | -53.6 | 146.6 | 173.4 | -25 | 33.2 | 0 | 0 | 0 | 110.9 | | |
| 33 | A | 87.3 | Confident | 80.8 | Confident | 89 Ų | 89 | 138.1 Ų | 138.1 | 74% | 0.736 | 73% | 0.726 | S | S | * | * | P | Polyproline II helix | trans | -57.2 | 141.6 | 171.1 | 0 | 0 | 0 | 0 | 0 | 109.5 | | |
| 34 | P | 86.1 | Confident | 80.4 | Confident | 114 Ų | 114 | 132.7 Ų | 132.7 | 74% | 0.74 | 72% | 0.723 | S | S | * | * | P | Polyproline II helix | trans | -56.5 | 144.3 | 177.8 | 22.9 | -32.2 | 0 | 0 | 0 | 110.1 | K36 | P34-K36 PolarHBondContact O-N 3.2Š|
| 35 | P | 84.5 | Confident | 79.8 | Confident | 122 Ų | 122 | 130.7 Ų | 130.7 | 79% | 0.792 | 73% | 0.731 | S | S | * | * | P | Polyproline II helix | trans | -56.1 | 143.7 | 176.6 | 24.6 | -33 | 0 | 0 | 0 | 109.2 | | |
| 36 | K | 83.7 | Confident | 78.9 | Confident | 194 Ų | 194 | 132.8 Ų | 132.8 | 84% | 0.843 | 75% | 0.751 | S | S | * | * | P | Polyproline II helix | trans | -58 | 142.6 | 175.9 | -65.5 | -168.7 | 178.9 | 77.1 | 0 | 108.7 | P34 E38 | P34-K36 PolarHBondContact O-N 3.2Å; K36-E38 PolarHBondContact O-N 3.16Å |
| 37 | P | 84.9 | Confident | 78.1 | Confident | 123 Ų | 123 | 139.9 Ų | 139.9 | 80% | 0.799 | 77% | 0.77 | S | S | * | * | P | Polyproline II helix | trans | -49.4 | 139 | 175.9 | -26 | 33.1 | 0 | 0 | 0 | 110.6 | | |
| 38 | E | 80.5 | Confident | 77.3 | Confident | 146 Ų | 146 | 141.1 Ų | 141.1 | 68% | 0.682 | 78% | 0.78 | S | S | * | * | P | Polyproline II helix | trans | -56.2 | 139.4 | 179.7 | -64.1 | -158.6 | 126.6 | 0 | 0 | 110.3 | K36 K40 K64 | K36-E38 PolarHBondContact O-N 3.16Å; E38-K40 PolarHBondContact O-N 2.94Å; E38-K64 IonicContact OE1-NZ 3.23Å; E38-K64 PolarHBondContact OE1-NZ 2.9Å |
| 39 | P | 81.1 | Confident | 76.3 | Confident | 119 Ų | 119 | 137.8 Ų | 137.8 | 77% | 0.773 | 78% | 0.78 | S | S | * | * | P | Polyproline II helix | trans | -53.5 | 119.9 | 173 | -21 | 30.6 | 0 | 0 | 0 | 108.7 | | |
| 40 | K | 77.1 | Confident | 75.1 | Confident | 189 Ų | 189 | 141.6 Ų | 141.6 | 82% | 0.822 | 79% | 0.787 | S | S | * | * | P | Polyproline II helix | trans | -52 | 138.2 | 177.4 | -70.2 | 176.7 | -178 | 169.5 | 0 | 108.9 | E38 K42 | E38-K40 PolarHBondContact O-N 2.94Å; K40-K42 PolarHBondContact O-N 2.7Å |
| 41 | P | 76.9 | Confident | 74 | Confident | 128 Ų | 128 | 147.6 Ų | 147.6 | 83% | 0.831 | 80% | 0.802 | S | S | * | * | P | Polyproline II helix | trans | -51.1 | 119.4 | 173 | -24.4 | 32.5 | 0 | 0 | 0 | 109 | K43 | P41-K43 PolarHBondContact O-N 2.93Å; P41-K43 VanDerWaalsContact O-N 3.13Å |
| 42 | K | 70.1 | Confident | 72.5 | Confident | 202 Ų | 202 | 144.2 Ų | 144.2 | 88% | 0.878 | 80% | 0.798 | S | S | * | * | P | Polyproline II helix | trans | -56.2 | 123.6 | 171.4 | -76 | 177.9 | -179.4 | 170.2 | 0 | 106.6 | K40 A44 | K40-K42 PolarHBondContact O-N 2.7Å; K42-A44 PolarHBondContact O-N 2.99Å; K42-A44 VanDerWaalsContact O-N 3.07Å |
| 43 | K | 73.9 | Confident | 71.7 | Confident | 207 Ų | 207 | 144.3 Ų | 144.3 | 90% | 0.9 | 80% | 0.799 | S | S | * | * | P | Polyproline II helix | trans | -50.9 | 119.7 | 178.2 | -154.6 | 172.7 | -172.2 | 178.3 | 0 | 107.4 | P41 | P41-K43 PolarHBondContact O-N 2.93Å; P41-K43 VanDerWaalsContact O-N 3.13Å |
| 44 | A | 67.3 | Low | 70.3 | Confident | 79 Ų | 79 | 150 Ų | 150 | 65% | 0.653 | 81% | 0.807 | S | S | * | * | P | Polyproline II helix | trans | -55 | 139.4 | 178.2 | 0 | 0 | 0 | 0 | 0 | 108.6 | K42 A46 | K42-A44 PolarHBondContact O-N 2.99Å; K42-A44 VanDerWaalsContact O-N 3.07Å; A44-A46 PolarHBondContact O-N 3.15Å; A44-A46 VanDerWaalsContact O-N 3.11Å |
| 45 | P | 64.9 | Low | 68.9 | Low | 120 Ų | 120 | 148.3 Ų | 148.3 | 78% | 0.779 | 81% | 0.81 | S | S | * | * | P | Polyproline II helix | trans | -53.4 | 126.1 | 168.8 | 23.1 | -30.9 | 0 | 0 | 0 | 107.2 | K47 | P45-K47 PolarHBondContact O-N 3.39Š|
| 46 | A | 64.3 | Low | 67.8 | Low | 94 Ų | 94 | 152.5 Ų | 152.5 | 78% | 0.777 | 82% | 0.816 | S | S | * | * | P | Polyproline II helix | trans | -48.9 | 119.9 | 179.5 | 0 | 0 | 0 | 0 | 0 | 108 | A44 K48 | A44-A46 PolarHBondContact O-N 3.15Å; A44-A46 VanDerWaalsContact O-N 3.11Å; A46-K48 PolarHBondContact O-N 3.07Å |
| 47 | K | 60.8 | Low | 66.7 | Low | 211 Ų | 211 | 153.4 Ų | 153.4 | 92% | 0.917 | 82% | 0.82 | S | S | * | * | | | trans | -55.7 | 104.6 | 179.7 | -70.7 | -180 | 179.2 | 173.6 | 0 | 107.7 | P45 G49 | P45-K47 PolarHBondContact O-N 3.39Å; K47-G49 PolarHBondContact O-N 3.22Å |
| 48 | K | 63 | Low | 65.1 | Low | 207 Ų | 207 | 151.2 Ų | 151.2 | 90% | 0.9 | 82% | 0.819 | S | S | * | * | | | trans | -72.9 | 119.1 | 161 | -72.7 | -169.5 | 178.7 | -176.4 | 0 | 106.6 | A46 | A46-K48 PolarHBondContact O-N 3.07Š|
| 49 | G | 57.7 | Low | 64.1 | Low | 70 Ų | 70 | 154.5 Ų | 154.5 | 72% | 0.722 | 83% | 0.831 | S | S | * | * | | | trans | 77 | 106.2 | 150 | 0 | 0 | 0 | 0 | 0 | 116.1 | K47 K51 | K47-G49 PolarHBondContact O-N 3.22Å; G49-K51 PolarHBondContact O-N 3.36Å |
| 50 | E | 58 | Low | 63.1 | Low | 178 Ų | 178 | 153 Ų | 153 | 83% | 0.832 | 83% | 0.829 | S | S | * | * | | | trans | -27.5 | 115.2 | 145.3 | -169.9 | -170.7 | 145.6 | 0 | 0 | 114.1 | | |
| 51 | K | 61.8 | Low | 62.2 | Low | 183 Ų | 183 | 151.4 Ų | 151.4 | 80% | 0.796 | 83% | 0.83 | S | S | * | * | | | | 173.1 | 151.4 | 127.6 | -92.8 | 167.5 | -173.2 | 175.3 | 0 | 112.6 | G49 | G49-K51 PolarHBondContact O-N 3.36Š|
| 52 | V | 53.5 | Low | 61.4 | Low | 131 Ų | 131 | 150.2 Ų | 150.2 | 79% | 0.794 | 83% | 0.83 | S | S | * | * | | | trans | 101.3 | 104.2 | 171.2 | -168.7 | 0 | 0 | 0 | 0 | 116.1 | | |
| 53 | P | 67.4 | Low | 61.1 | Low | 124 Ų | 124 | 143.5 Ų | 143.5 | 81% | 0.805 | 82% | 0.819 | S | S | * | * | | | trans | -99.5 | 107.9 | 162.1 | 33.8 | -21.7 | 0 | 0 | 0 | 110.2 | | |
| 54 | K | 58.2 | Low | 60.6 | Low | 209 Ų | 209 | 141.1 Ų | 141.1 | 91% | 0.909 | 81% | 0.808 | S | S | * | * | | | trans | -169.8 | 121.4 | 154.7 | -122.3 | 164.6 | -179.4 | 166.5 | 0 | 111.6 | | |
| 55 | G | 56.4 | Low | 60.2 | Low | 78 Ų | 78 | 147.1 Ų | 147.1 | 80% | 0.804 | 82% | 0.823 | S | S | * | * | | | trans | 140.9 | 83.4 | 162 | 0 | 0 | 0 | 0 | 0 | 114.3 | K57 | G55-K57 PolarHBondContact O-N 2.75Š|
| 56 | K | 63 | Low | 59.9 | Low | 210 Ų | 210 | 145 Ų | 145 | 91% | 0.913 | 82% | 0.823 | S | S | * | * | | | trans | -66.7 | 117.4 | 153.7 | -78 | 178.8 | 175 | -179.4 | 0 | 107.7 | | |
| 57 | K | 59.2 | Low | 59.8 | Low | 214 Ų | 214 | 148 Ų | 148 | 93% | 0.93 | 83% | 0.826 | S | S | * | * | | | trans | 168.6 | 136.2 | 135.4 | -97.5 | 173.4 | -179.7 | 180 | 0 | 111.1 | G55 | G55-K57 PolarHBondContact O-N 2.75Š|
| 58 | G | 52.9 | Low | 60.1 | Low | 76 Ų | 76 | 144.7 Ų | 144.7 | 78% | 0.784 | 82% | 0.819 | S | S | * | * | | | trans | 113.6 | 72.8 | 158.9 | 0 | 0 | 0 | 0 | 0 | 114.9 | | |
| 59 | K | 59.2 | Low | 60.4 | Low | 215 Ų | 215 | 140 Ų | 140 | 94% | 0.935 | 81% | 0.809 | S | S | * | * | | | trans | -80.5 | 111.4 | 144.9 | -79.8 | -157.3 | -177.9 | -72.5 | 0 | 106.9 | | |
| 60 | A | 59.2 | Low | 61 | Low | 88 Ų | 88 | 141 Ų | 141 | 73% | 0.727 | 81% | 0.81 | S | S | * | * | | | trans | -148.5 | 76.3 | 155.5 | 0 | 0 | 0 | 0 | 0 | 106.2 | A62 | A60-A62 PolarHBondContact O-N 3.34Š|
| 61 | D | 58.6 | Low | 61.4 | Low | 156 Ų | 156 | 141.2 Ų | 141.2 | 83% | 0.834 | 81% | 0.812 | S | S | * | * | | | trans | -72.7 | 73 | 159.3 | -165 | -97.2 | 0 | 0 | 0 | 106.4 | G63 | D61-G63 PolarHBondContact O-N 2.86Š|
| 62 | A | 61.1 | Low | 61.6 | Low | 102 Ų | 102 | 140.1 Ų | 140.1 | 84% | 0.843 | 81% | 0.814 | S | S | * | * | | | trans | -87.1 | 48.5 | 176.3 | 0 | 0 | 0 | 0 | 0 | 109.3 | A60 | A60-A62 PolarHBondContact O-N 3.34Š|
| 63 | G | 63.2 | Low | 62.4 | Low | 62 Ų | 62 | 135.9 Ų | 135.9 | 64% | 0.639 | 80% | 0.797 | S | S | * | * | | | trans | -115.1 | 4.1 | -166.4 | 0 | 0 | 0 | 0 | 0 | 115.7 | D61 | D61-G63 PolarHBondContact O-N 2.86Š|
| 64 | K | 62.8 | Low | 62.4 | Low | 157 Ų | 157 | 136.9 Ų | 136.9 | 68% | 0.683 | 80% | 0.796 | S | S | * | * | S | Bend | trans | -154.6 | 30.2 | -171.9 | -138.7 | 168.1 | -178.5 | -96.2 | 0 | 117.5 | E38 | E38-K64 IonicContact OE1-NZ 3.23Å; E38-K64 PolarHBondContact OE1-NZ 2.9Å |
| 65 | E | 59.2 | Low | 63.1 | Low | 204 Ų | 204 | 131.2 Ų | 131.2 | 95% | 0.953 | 79% | 0.788 | S | S | * | * | | | trans | -130.4 | 72.2 | 173 | -71.1 | 177.5 | -169.8 | 0 | 0 | 110.4 | | |
| 66 | G | 58.4 | Low | 63.7 | Low | 77 Ų | 77 | 136 Ų | 136 | 79% | 0.794 | 79% | 0.787 | S | S | * | * | | | trans | -139.4 | 43.6 | 178.1 | 0 | 0 | 0 | 0 | 0 | 111.8 | | |
| 67 | N | 63.1 | Low | 63.9 | Low | 157 Ų | 157 | 132.4 Ų | 132.4 | 84% | 0.84 | 78% | 0.782 | S | S | * | * | | | trans | -110.7 | 68.6 | 159.4 | -174.5 | 29.9 | 0 | 0 | 0 | 108.2 | | |
| 68 | N | 65.4 | Low | 64.3 | Low | 141 Ų | 141 | 129.2 Ų | 129.2 | 75% | 0.754 | 78% | 0.775 | S | S | * | * | | | trans | -111.2 | 105 | 168.2 | -153.4 | -15.8 | 0 | 0 | 0 | 106.3 | A70 | N68-A70 PolarHBondContact O-N 3.25Š|
| 69 | P | 69.4 | Low | 64.9 | Low | 107 Ų | 107 | 133.9 Ų | 133.9 | 70% | 0.695 | 78% | 0.776 | S | S | * | * | | | trans | -63.4 | 107.3 | 165 | 26.3 | -29.6 | 0 | 0 | 0 | 106.7 | E71 | P69-E71 PolarHBondContact O-N 3.06Š|
| 70 | A | 70.7 | Confident | 65.2 | Low | 91 Ų | 91 | 127 Ų | 127 | 75% | 0.752 | 76% | 0.76 | S | S | * | * | | | trans | -58 | 134.3 | -179.9 | 0 | 0 | 0 | 0 | 0 | 110.8 | N68 | N68-A70 PolarHBondContact O-N 3.25Š|
| 71 | E | 66.9 | Low | 65.4 | Low | 184 Ų | 184 | 132 Ų | 132 | 86% | 0.86 | 77% | 0.768 | S | S | * | * | | | trans | 50.3 | 82.7 | 152.1 | -156 | 178 | 138.4 | 0 | 0 | 116.3 | P69 G73 | P69-E71 PolarHBondContact O-N 3.06Å; E71-G73 VanDerWaalsContact O-N 3.15Å; E71-G73 PolarHBondContact O-N 3Å |
| 72 | N | 66.8 | Low | 65.8 | Low | 159 Ų | 159 | 133.1 Ų | 133.1 | 85% | 0.85 | 77% | 0.766 | S | S | * | * | | | trans | -77.6 | 86.5 | 147.1 | -171.1 | -6.5 | 0 | 0 | 0 | 107 | D74 | N72-D74 PolarHBondContact O-N 2.94Š|
| 73 | G | 70.1 | Confident | 65.9 | Low | 42 Ų | 42 | 133.6 Ų | 133.6 | 43% | 0.433 | 77% | 0.769 | S | S | . | * | | | trans | -61.4 | 124.4 | 173.4 | 0 | 0 | 0 | 0 | 0 | 109.8 | E71 A75 | E71-G73 VanDerWaalsContact O-N 3.15Å; E71-G73 PolarHBondContact O-N 3Å; G73-A75 PolarHBondContact O-N 3.18Å |
| 74 | D | 66.9 | Low | 65.7 | Low | 146 Ų | 146 | 139.5 Ų | 139.5 | 78% | 0.781 | 78% | 0.781 | S | S | * | * | | | trans | -41.7 | 100.3 | 172 | -104.9 | -98.8 | 0 | 0 | 0 | 111.7 | N72 K76 | N72-D74 PolarHBondContact O-N 2.94Å; D74-K76 VanDerWaalsContact C-N 3.28Å; D74-K76 PolarHBondContact O-N 2.83Å |
| 75 | A | 72.2 | Confident | 65.4 | Low | 89 Ų | 89 | 135.4 Ų | 135.4 | 74% | 0.736 | 78% | 0.783 | S | S | * | * | | | trans | -80.7 | 82.5 | 164.9 | 0 | 0 | 0 | 0 | 0 | 108.2 | G73 T77 | G73-A75 PolarHBondContact O-N 3.18Å; A75-T77 VanDerWaalsContact C-N 3.27Å; A75-T77 PolarHBondContact O-N 3.04Å |
| 76 | K | 69.9 | Low | 65.2 | Low | 180 Ų | 180 | 130.7 Ų | 130.7 | 78% | 0.783 | 78% | 0.778 | S | S | * | * | | | trans | -69.6 | 89.2 | 159.1 | -69.7 | -171.2 | -175.6 | 176 | 0 | 108.4 | D74 D78 | D74-K76 VanDerWaalsContact C-N 3.28Å; D74-K76 PolarHBondContact O-N 2.83Å; K76-D78 PolarHBondContact O-N 3.01Å |
| 77 | T | 66 | Low | 65.2 | Low | 133 Ų | 133 | 130.5 Ų | 130.5 | 82% | 0.816 | 78% | 0.777 | S | S | * | * | | | trans | -75.4 | 81.4 | 154 | 24.4 | 0 | 0 | 0 | 0 | 108.2 | A75 Q79 | A75-T77 VanDerWaalsContact C-N 3.27Å; A75-T77 PolarHBondContact O-N 3.04Å; T77-Q79 PolarHBondContact O-N 3.18Å |
| 78 | D | 69.4 | Low | 65 | Low | 148 Ų | 148 | 130.7 Ų | 130.7 | 79% | 0.791 | 78% | 0.778 | S | S | * | * | | | trans | -70.4 | 89.4 | 148.8 | -178.9 | 57.5 | 0 | 0 | 0 | 106.5 | K76 | K76-D78 PolarHBondContact O-N 3.01Š|
| 79 | Q | 63.5 | Low | 64.6 | Low | 173 Ų | 173 | 128.4 Ų | 128.4 | 81% | 0.808 | 78% | 0.779 | S | S | * | * | | | trans | -125.7 | 92.9 | 158.1 | -153.8 | -176.8 | 30.6 | 0 | 0 | 107.8 | T77 Q81 | T77-Q79 PolarHBondContact O-N 3.18Å; Q79-Q81 PolarHBondContact O-N 3.05Å |
| 80 | A | 66.3 | Low | 63.9 | Low | 72 Ų | 72 | 136.6 Ų | 136.6 | 60% | 0.595 | 80% | 0.804 | S | S | * | * | | | trans | -46.4 | 109.1 | 167.1 | 0 | 0 | 0 | 0 | 0 | 110.8 | K82 | A80-K82 VanDerWaalsContact C-N 3.29Å; A80-K82 PolarHBondContact O-N 3.28Å |
| 81 | Q | 63.2 | Low | 63.6 | Low | 192 Ų | 192 | 138.9 Ų | 138.9 | 90% | 0.897 | 81% | 0.806 | S | S | * | * | | | trans | -82 | 91.4 | 148.7 | -70 | -172.9 | -85.7 | 0 | 0 | 106.1 | Q79 A83 | Q79-Q81 PolarHBondContact O-N 3.05Å; Q81-A83 PolarHBondContact O-N 3.07Å |
| 82 | K | 66.5 | Low | 63.4 | Low | 180 Ų | 180 | 136.5 Ų | 136.5 | 78% | 0.783 | 80% | 0.803 | S | S | * | * | | | trans | -47.7 | 131.6 | 166.4 | -68.6 | -158.8 | 176.8 | -171.7 | 0 | 108.7 | A80 E84 | A80-K82 VanDerWaalsContact C-N 3.29Å; A80-K82 PolarHBondContact O-N 3.28Å; K82-E84 PolarHBondContact O-N 3.34Å; K82-E84 VanDerWaalsContact O-N 3.07Å |
| 83 | A | 64.5 | Low | 63.2 | Low | 111 Ų | 111 | 135.3 Ų | 135.3 | 92% | 0.917 | 80% | 0.801 | S | S | * | * | | | trans | -61.8 | 104 | 156.9 | 0 | 0 | 0 | 0 | 0 | 107.6 | Q81 | Q81-A83 PolarHBondContact O-N 3.07Š|
| 84 | E | 58.4 | Low | 62.8 | Low | 187 Ų | 187 | 140.8 Ų | 140.8 | 87% | 0.874 | 82% | 0.822 | S | S | * | * | | | trans | -133.5 | 110.5 | 158.8 | -166.1 | 174.4 | 130.1 | 0 | 0 | 107.1 | K82 | K82-E84 PolarHBondContact O-N 3.34Å; K82-E84 VanDerWaalsContact O-N 3.07Å |
| 85 | G | 56.3 | Low | 62.6 | Low | 70 Ų | 70 | 140.4 Ų | 140.4 | 72% | 0.722 | 83% | 0.825 | S | S | * | * | | | trans | 158.5 | 49.9 | -172.4 | 0 | 0 | 0 | 0 | 0 | 109.6 | G87 | G85-G87 VanDerWaalsContact C-N 3.27Å; G85-G87 PolarHBondContact O-N 2.93Å |
| 86 | A | 56.1 | Low | 61.9 | Low | 105 Ų | 105 | 143.9 Ų | 143.9 | 87% | 0.868 | 83% | 0.831 | S | S | * | * | | | trans | -58.4 | 102.1 | 157.3 | 0 | 0 | 0 | 0 | 0 | 106 | D88 | A86-D88 PolarHBondContact O-N 3.37Å; A86-D88 VanDerWaalsContact O-N 3.08Å |
| 87 | G | 56.8 | Low | 61.3 | Low | 74 Ų | 74 | 141.3 Ų | 141.3 | 76% | 0.763 | 83% | 0.834 | S | S | * | * | | | trans | -62.1 | 109 | 169.4 | 0 | 0 | 0 | 0 | 0 | 107.6 | G85 A89 | G85-G87 VanDerWaalsContact C-N 3.27Å; G85-G87 PolarHBondContact O-N 2.93Å; G87-A89 PolarHBondContact O-N 3.08Å |
| 88 | D | 60.3 | Low | 61 | Low | 160 Ų | 160 | 141.9 Ų | 141.9 | 86% | 0.856 | 84% | 0.836 | S | S | * | * | | | trans | -46.9 | 125.5 | 172.2 | -149 | -113.2 | 0 | 0 | 0 | 109.7 | A86 | A86-D88 PolarHBondContact O-N 3.37Å; A86-D88 VanDerWaalsContact O-N 3.08Å |
| 89 | A | 57 | Low | 60.3 | Low | 94 Ų | 94 | 141.4 Ų | 141.4 | 78% | 0.777 | 84% | 0.839 | S | S | * | * | | | trans | -66.8 | 134.8 | 176.8 | 0 | 0 | 0 | 0 | 0 | 109.7 | G87 | G87-A89 PolarHBondContact O-N 3.08Š|
| 90 | K | 54.4 | Low | 60 | Low | 279 Ų | 279 | 138.5 Ų | 138.5 | 100% | 1.213 | 84% | 0.842 | S | S | * | * | | | trans | -125.7 | 0 | 164.5 | -132.9 | -175.1 | -169.7 | 178 | 0 | 109.7 | | |