| 1 | A | 69.6 | Low | 68.7 | Low | 141 Ų | 141 | 118.4 Ų | 118.4 | 100% | 1.165 | 62% | 0.622 | S | S | * | * | | | | 0 | 141.9 | 0 | 0 | 0 | 0 | 0 | 0 | 107.6 | | |
| 2 | P | 61.4 | Low | 68.5 | Low | 78 Ų | 78 | 121.4 Ų | 121.4 | 51% | 0.506 | 62% | 0.619 | S | S | . | * | | | trans | -56.4 | 141.5 | -179.8 | 21.9 | -31 | 0 | 0 | 0 | 110.6 | | |
| 3 | T | 72.9 | Confident | 68.5 | Low | 77 Ų | 77 | 126.7 Ų | 126.7 | 47% | 0.472 | 63% | 0.626 | S | S | . | * | | | trans | -68.9 | 160.1 | -170.6 | 65.2 | 0 | 0 | 0 | 0 | 111.3 | E5 E6 R7 | T3-E5 PolarHBondContact O-N 3.07Å; T3-E6 PolarHBondContact N-OE2 3.29Å; T3-E6 PolarHBondContact O-N 3.49Å; T3-E6 VanDerWaalsContact O-N 3.09Å; T3-E6 VanDerWaalsContact OG1-CG 3.24Å; T3-E6 WeakPolarHBondContact OG1-CG 3.41Å; T3-E6 PolarHBondContact OG1-N 3.09Å; T3-E6 PolarHBondContact OG1-OE2 3.45Å; T3-R7 PolarHBondContact O-N 3.24Å |
| 4 | E | 70.4 | Confident | 68.1 | Low | 161 Ų | 161 | 121.8 Ų | 121.8 | 75% | 0.752 | 62% | 0.624 | S | S | * | * | H | α-helix | trans | -59.2 | -37.5 | -176.9 | -152.4 | 141 | -145 | 0 | 0 | 111.3 | E6 R7 E8 | E4-E6 PolarHBondContact O-N 3.47Å; E4-R7 WeakPolarHBondContact O-CB 3.29Å; E4-R7 PolarHBondContact O-N 2.96Å; E4-E8 WeakPolarHBondContact O-CG 3.37Å; E4-E8 PolarHBondContact O-N 2.67Å |
| 5 | E | 67.5 | Low | 67.8 | Low | 150 Ų | 150 | 119.7 Ų | 119.7 | 70% | 0.701 | 62% | 0.615 | S | S | * | * | H | α-helix | trans | -68 | -33.7 | 176.6 | -155.1 | 169.3 | -162.9 | 0 | 0 | 113.3 | T3 S9 | T3-E5 PolarHBondContact O-N 3.07Å; E5-S9 PolarHBondContact O-N 3.31Å; E5-S9 PolarHBondContact O-OG 2.9Å |
| 6 | E | 71.8 | Confident | 67.4 | Low | 98 Ų | 98 | 116.9 Ų | 116.9 | 46% | 0.458 | 63% | 0.625 | S | S | . | * | H | α-helix | trans | -74 | -39.4 | 173.2 | -70.1 | 173.6 | 144.8 | 0 | 0 | 111.6 | T3 E4 E8 S9 F10 | T3-E6 PolarHBondContact N-OE2 3.29Å; T3-E6 PolarHBondContact O-N 3.49Å; T3-E6 VanDerWaalsContact O-N 3.09Å; T3-E6 VanDerWaalsContact OG1-CG 3.24Å; T3-E6 WeakPolarHBondContact OG1-CG 3.41Å; T3-E6 PolarHBondContact OG1-N 3.09Å; T3-E6 PolarHBondContact OG1-OE2 3.45Å; E4-E6 PolarHBondContact O-N 3.47Å; E6-E8 VanDerWaalsContact C-N 3.33Å; E6-E8 PolarHBondContact O-N 2.86Å; E6-S9 CarbonylContact O-C 3.6Å; E6-S9 WeakPolarHBondContact O-CA 3.24Å; E6-S9 VanDerWaalsContact O-CB 3.29Å; E6-S9 WeakPolarHBondContact O-CB 2.97Å; E6-S9 PolarHBondContact O-N 3.28Å; E6-F10 HydrophobicContact CB-CE2 4.37Å; E6-F10 WeakPolarHBondContact O-CD2 3.24Å; E6-F10 PolarHBondContact O-N 3.34Å |
| 7 | R | 74.4 | Confident | 67.2 | Low | 170 Ų | 170 | 121.4 Ų | 121.4 | 64% | 0.642 | 63% | 0.631 | S | S | * | * | H | α-helix | trans | -58.3 | -45.4 | 175.8 | -108.8 | 178.9 | 175.4 | -98.1 | -0.6 | 111.7 | T3 E4 S9 F10 L11 | T3-R7 PolarHBondContact O-N 3.24Å; E4-R7 WeakPolarHBondContact O-CB 3.29Å; E4-R7 PolarHBondContact O-N 2.96Å; R7-S9 VanDerWaalsContact C-N 3.28Å; R7-S9 PolarHBondContact O-N 2.72Å; R7-F10 PolarHBondContact O-N 3.33Å; R7-L11 PolarHBondContact O-N 3.36Å |
| 8 | E | 71.3 | Confident | 67 | Low | 84 Ų | 84 | 127.4 Ų | 127.4 | 39% | 0.393 | 64% | 0.644 | S | S | . | * | H | α-helix | trans | -68 | -31.1 | 175.2 | -65.3 | -179 | 174.8 | 0 | 0 | 112 | E4 E6 L11 R12 | E4-E8 WeakPolarHBondContact O-CG 3.37Å; E4-E8 PolarHBondContact O-N 2.67Å; E6-E8 VanDerWaalsContact C-N 3.33Å; E6-E8 PolarHBondContact O-N 2.86Å; E8-L11 PolarHBondContact O-N 3.33Å; E8-R12 VanDerWaalsContact O-CB 3.24Å; E8-R12 WeakPolarHBondContact O-CB 2.93Å; E8-R12 VanDerWaalsContact O-CG 3.25Å; E8-R12 WeakPolarHBondContact O-CG 3.41Å; E8-R12 PolarHBondContact O-N 3.05Å; E8-R12 IonicContact OE2-CZ 3.13Å; E8-R12 IonicContact OE2-NH1 2.67Å; E8-R12 PolarHBondContact OE2-NH1 3.48Å; E8-R12 IonicContact OE2-NH2 2.72Å; E8-R12 PolarHBondContact OE2-NH2 3.03Å |
| 9 | S | 67.8 | Low | 67 | Low | 44 Ų | 44 | 133.6 Ų | 133.6 | 31% | 0.308 | 66% | 0.659 | S | S | . | * | H | α-helix | trans | -66.4 | -32.6 | 174.1 | -64.3 | 0 | 0 | 0 | 0 | 113 | E5 E6 R7 R13 | E5-S9 PolarHBondContact O-N 3.31Å; E5-S9 PolarHBondContact O-OG 2.9Å; E6-S9 CarbonylContact O-C 3.6Å; E6-S9 WeakPolarHBondContact O-CA 3.24Å; E6-S9 VanDerWaalsContact O-CB 3.29Å; E6-S9 WeakPolarHBondContact O-CB 2.97Å; E6-S9 PolarHBondContact O-N 3.28Å; R7-S9 VanDerWaalsContact C-N 3.28Å; R7-S9 PolarHBondContact O-N 2.72Å; S9-R13 WeakPolarHBondContact O-CA 3.42Å; S9-R13 WeakPolarHBondContact O-CB 3.25Å; S9-R13 PolarHBondContact O-N 3.18Å |
| 10 | F | 63.2 | Low | 66.8 | Low | 146 Ų | 146 | 130.3 Ų | 130.3 | 64% | 0.64 | 66% | 0.661 | S | S | * | * | H | α-helix | trans | -72.5 | -32.6 | 173.1 | -67.4 | -75.2 | 0 | 0 | 0 | 113 | E6 R7 | E6-F10 HydrophobicContact CB-CE2 4.37Å; E6-F10 WeakPolarHBondContact O-CD2 3.24Å; E6-F10 PolarHBondContact O-N 3.34Å; R7-F10 PolarHBondContact O-N 3.33Å |
| 11 | L | 65.3 | Low | 66.9 | Low | 153 Ų | 153 | 128.1 Ų | 128.1 | 80% | 0.801 | 67% | 0.671 | S | S | * | * | H | α-helix | trans | -74.2 | -32.8 | 173.5 | -66.3 | 169.2 | 0 | 0 | 0 | 112.1 | R7 E8 | R7-L11 PolarHBondContact O-N 3.36Å; E8-L11 PolarHBondContact O-N 3.33Å |
| 12 | R | 66.9 | Low | 66.6 | Low | 155 Ų | 155 | 124.2 Ų | 124.2 | 59% | 0.585 | 64% | 0.644 | S | S | * | * | H | α-helix | trans | -89.7 | -22 | 178.7 | -69.6 | -170.6 | -70.9 | -111.7 | 4.4 | 114.3 | E8 G14 | E8-R12 VanDerWaalsContact O-CB 3.24Å; E8-R12 WeakPolarHBondContact O-CB 2.93Å; E8-R12 VanDerWaalsContact O-CG 3.25Å; E8-R12 WeakPolarHBondContact O-CG 3.41Å; E8-R12 PolarHBondContact O-N 3.05Å; E8-R12 IonicContact OE2-CZ 3.13Å; E8-R12 IonicContact OE2-NH1 2.67Å; E8-R12 PolarHBondContact OE2-NH1 3.48Å; E8-R12 IonicContact OE2-NH2 2.72Å; E8-R12 PolarHBondContact OE2-NH2 3.03Å; R12-G14 PolarHBondContact O-N 2.74Å |
| 13 | R | 68.6 | Low | 66.7 | Low | 190 Ų | 190 | 123.9 Ų | 123.9 | 72% | 0.717 | 66% | 0.655 | S | S | * | * | | | trans | -80.1 | 32.4 | 170.8 | -163.6 | -168.2 | -61 | -147.7 | 0.6 | 110.8 | S9 D15 | S9-R13 WeakPolarHBondContact O-CA 3.42Å; S9-R13 WeakPolarHBondContact O-CB 3.25Å; S9-R13 PolarHBondContact O-N 3.18Å; R13-D15 PolarHBondContact O-N 2.83Å |
| 14 | G | 62 | Low | 66.5 | Low | 58 Ų | 58 | 132.3 Ų | 132.3 | 60% | 0.598 | 68% | 0.678 | S | S | * | * | S | Bend | trans | -62.8 | 85.9 | 149.9 | 0 | 0 | 0 | 0 | 0 | 107.5 | R12 G16 | R12-G14 PolarHBondContact O-N 2.74Å; G14-G16 PolarHBondContact O-N 3.18Å |
| 15 | D | 64.3 | Low | 66.3 | Low | 90 Ų | 90 | 128.4 Ų | 128.4 | 48% | 0.481 | 68% | 0.681 | S | S | . | * | | | trans | 22.6 | 99.1 | 143.9 | -173.1 | 1.9 | 0 | 0 | 0 | 113.3 | R13 R17 | R13-D15 PolarHBondContact O-N 2.83Å; D15-R17 PolarHBondContact O-N 2.84Å; D15-R17 IonicContact OD1-NE 3.72Å; D15-R17 IonicContact OD2-CZ 3.09Å; D15-R17 IonicContact OD2-NE 2.69Å; D15-R17 PolarHBondContact OD2-NE 3.06Å; D15-R17 IonicContact OD2-NH2 2.68Å; D15-R17 PolarHBondContact OD2-NH2 2.85Å |
| 16 | G | 61.8 | Low | 66.4 | Low | 75 Ų | 75 | 130.8 Ų | 130.8 | 77% | 0.773 | 69% | 0.692 | S | S | * | * | | | trans | -59.9 | 29.8 | 179.5 | 0 | 0 | 0 | 0 | 0 | 115.5 | G14 R18 | G14-G16 PolarHBondContact O-N 3.18Å; G16-R18 PolarHBondContact O-N 2.85Å |
| 17 | R | 62.9 | Low | 66.3 | Low | 193 Ų | 193 | 130.1 Ų | 130.1 | 73% | 0.728 | 71% | 0.711 | S | S | * | * | | | trans | -61.9 | 78.4 | 148.1 | -69.8 | -173.2 | -81.3 | 170.2 | -6.5 | 108 | D15 R19 | D15-R17 PolarHBondContact O-N 2.84Å; D15-R17 IonicContact OD1-NE 3.72Å; D15-R17 IonicContact OD2-CZ 3.09Å; D15-R17 IonicContact OD2-NE 2.69Å; D15-R17 PolarHBondContact OD2-NE 3.06Å; D15-R17 IonicContact OD2-NH2 2.68Å; D15-R17 PolarHBondContact OD2-NH2 2.85Å; R17-R19 PolarHBondContact O-N 3.38Å |
| 18 | R | 63.4 | Low | 66.1 | Low | 231 Ų | 231 | 125.6 Ų | 125.6 | 87% | 0.872 | 72% | 0.718 | S | S | * | * | | | trans | -41.8 | 109.9 | 152.7 | -65.7 | -174 | -175.7 | -158.3 | 1.3 | 105.6 | G16 G20 | G16-R18 PolarHBondContact O-N 2.85Å; R18-G20 PolarHBondContact O-N 2.69Å |
| 19 | R | 67.3 | Low | 66.2 | Low | 244 Ų | 244 | 134 Ų | 134 | 92% | 0.921 | 75% | 0.746 | S | S | * | * | | | trans | -54.2 | 113 | 161.3 | -79.6 | -177.7 | -80.1 | 170.6 | -5.2 | 104 | R17 G21 | R17-R19 PolarHBondContact O-N 3.38Å; R19-G21 PolarHBondContact O-N 2.68Å |
| 20 | G | 63 | Low | 66.2 | Low | 68 Ų | 68 | 135.4 Ų | 135.4 | 70% | 0.701 | 77% | 0.767 | S | S | * | * | | | trans | -42.3 | 103.4 | -164.4 | 0 | 0 | 0 | 0 | 0 | 112.4 | R18 G22 | R18-G20 PolarHBondContact O-N 2.69Å; G20-G22 PolarHBondContact O-N 2.84Å |
| 21 | G | 69.6 | Low | 66.8 | Low | 84 Ų | 84 | 140.5 Ų | 140.5 | 87% | 0.866 | 78% | 0.782 | S | S | * | * | S | Bend | trans | -78.7 | 86.5 | 152.5 | 0 | 0 | 0 | 0 | 0 | 106 | R19 | R19-G21 PolarHBondContact O-N 2.68Š|
| 22 | G | 63.3 | Low | 66.7 | Low | 59 Ų | 59 | 136.7 Ų | 136.7 | 61% | 0.608 | 78% | 0.779 | S | S | * | * | S | Bend | trans | 153.8 | 116.1 | -173 | 0 | 0 | 0 | 0 | 0 | 108.9 | G20 | G20-G22 PolarHBondContact O-N 2.84Š|
| 23 | G | 63.9 | Low | 66.8 | Low | 71 Ų | 71 | 133 Ų | 133 | 73% | 0.732 | 79% | 0.79 | S | S | * | * | | | trans | -48.4 | 140.3 | -170.4 | 0 | 0 | 0 | 0 | 0 | 113.9 | | |
| 24 | R | 67.4 | Low | 66.8 | Low | 255 Ų | 255 | 127.6 Ų | 127.6 | 96% | 0.962 | 79% | 0.793 | S | S | * | * | | | trans | 172 | 107.2 | 145.5 | -89.3 | 153.1 | -151.1 | -155.6 | 7.9 | 107.4 | | |
| 25 | G | 66.7 | Low | 66.7 | Low | 78 Ų | 78 | 134.4 Ų | 134.4 | 80% | 0.804 | 81% | 0.807 | S | S | * | * | | | trans | 88.8 | 92.9 | 150.2 | 0 | 0 | 0 | 0 | 0 | 117.3 | | |
| 26 | Q | 69.8 | Low | 66.8 | Low | 201 Ų | 201 | 140.1 Ų | 140.1 | 94% | 0.939 | 83% | 0.827 | S | S | * | * | | | trans | -99.4 | 129.3 | 132.7 | -73.2 | -152.1 | 34.6 | 0 | 0 | 108 | | |
| 27 | G | 70.2 | Confident | 66.8 | Low | 84 Ų | 84 | 138.8 Ų | 138.8 | 87% | 0.866 | 81% | 0.814 | S | S | * | * | | | trans | -69.5 | 158 | -169.7 | 0 | 0 | 0 | 0 | 0 | 113.8 | | |
| 28 | G | 69.7 | Low | 66.8 | Low | 75 Ų | 75 | 133.8 Ų | 133.8 | 77% | 0.773 | 80% | 0.801 | S | S | * | * | | | trans | -148 | 111.8 | 159 | 0 | 0 | 0 | 0 | 0 | 108.3 | G30 | G28-G30 PolarHBondContact O-N 2.67Å; G28-G30 VanDerWaalsContact O-N 3.11Å |
| 29 | R | 73.3 | Confident | 66.7 | Low | 260 Ų | 260 | 129.5 Ų | 129.5 | 98% | 0.981 | 80% | 0.796 | S | S | * | * | | | trans | -79.1 | 82.5 | 163.1 | -65.9 | -179.3 | -169.4 | 175.9 | 3.2 | 107.1 | R31 | R29-R31 PolarHBondContact O-N 2.93Š|
| 30 | G | 68.6 | Low | 66.3 | Low | 73 Ų | 73 | 124.1 Ų | 124.1 | 75% | 0.753 | 79% | 0.785 | S | S | * | * | | | trans | -84.7 | 102.9 | 171.2 | 0 | 0 | 0 | 0 | 0 | 110.1 | G28 G32 | G28-G30 PolarHBondContact O-N 2.67Å; G28-G30 VanDerWaalsContact O-N 3.11Å; G30-G32 PolarHBondContact O-N 2.81Å |
| 31 | R | 75.7 | Confident | 66.1 | Low | 253 Ų | 253 | 128.1 Ų | 128.1 | 96% | 0.955 | 79% | 0.786 | S | S | * | * | | | trans | -91.1 | 83 | 154.2 | -65.3 | -173.9 | -160.9 | -100.7 | 3.8 | 106.5 | R29 | R29-R31 PolarHBondContact O-N 2.93Š|
| 32 | G | 63.2 | Low | 65.7 | Low | 73 Ų | 73 | 127.7 Ų | 127.7 | 75% | 0.753 | 77% | 0.769 | S | S | * | * | | | trans | -108.6 | 97 | 174.1 | 0 | 0 | 0 | 0 | 0 | 108.7 | G30 | G30-G32 PolarHBondContact O-N 2.81Š|
| 33 | G | 69.1 | Low | 65.6 | Low | 78 Ų | 78 | 134.8 Ų | 134.8 | 80% | 0.804 | 78% | 0.778 | S | S | * | * | | | trans | -63.8 | 157 | 169.5 | 0 | 0 | 0 | 0 | 0 | 111.6 | | |
| 34 | G | 67.8 | Low | 65.6 | Low | 76 Ų | 76 | 136.8 Ų | 136.8 | 78% | 0.784 | 78% | 0.776 | S | S | * | * | | | trans | 80.3 | 77.5 | 160.3 | 0 | 0 | 0 | 0 | 0 | 115.7 | | |
| 35 | F | 58.9 | Low | 65.4 | Low | 202 Ų | 202 | 128.3 Ų | 128.3 | 89% | 0.886 | 75% | 0.749 | S | S | * | * | | | trans | -87 | 101.7 | 139.3 | 76.3 | -88.2 | 0 | 0 | 0 | 107.1 | | |
| 36 | K | 67.8 | Low | 65.3 | Low | 209 Ų | 209 | 132.2 Ų | 132.2 | 91% | 0.909 | 75% | 0.752 | S | S | * | * | | | trans | -95.8 | 72.5 | 148.1 | -79.8 | -177.6 | 175.4 | -178.4 | 0 | 104.7 | N38 | K36-N38 PolarHBondContact O-N 3.24Š|
| 37 | G | 62.3 | Low | 65.5 | Low | 48 Ų | 48 | 131.9 Ų | 131.9 | 50% | 0.495 | 74% | 0.742 | S | S | . | * | | | trans | -68.8 | 111.5 | 173.3 | 0 | 0 | 0 | 0 | 0 | 106.7 | D39 | G37-D39 PolarHBondContact O-N 2.9Š|
| 38 | N | 62.3 | Low | 65.7 | Low | 87 Ų | 87 | 134.4 Ų | 134.4 | 47% | 0.465 | 74% | 0.743 | S | S | . | * | | | trans | -44.4 | 108 | 175.7 | -158 | 20.8 | 0 | 0 | 0 | 110.7 | K36 D40 H41 | K36-N38 PolarHBondContact O-N 3.24Å; N38-D40 PolarHBondContact O-N 3.11Å; N38-D40 VanDerWaalsContact O-N 3.09Å; N38-D40 PolarHBondContact OD1-OD2 2.95Å; N38-D40 VanDerWaalsContact OD1-OD2 3.12Å; N38-H41 PolarHBondContact O-N 3Å |
| 39 | D | 61.5 | Low | 65.9 | Low | 142 Ų | 142 | 138.8 Ų | 138.8 | 76% | 0.759 | 74% | 0.736 | S | S | * | * | G | 310 helix | trans | -61.7 | -13.2 | 175.5 | -74.8 | -64.4 | 0 | 0 | 0 | 111.9 | G37 H41 S42 | G37-D39 PolarHBondContact O-N 2.9Å; D39-H41 PolarHBondContact O-N 3.36Å; D39-S42 VanDerWaalsContact O-CB 3.3Å; D39-S42 WeakPolarHBondContact O-CB 3.3Å; D39-S42 PolarHBondContact O-N 2.75Å; D39-S42 PolarHBondContact O-OG 2.76Å |
| 40 | D | 58.7 | Low | 65.9 | Low | 130 Ų | 130 | 133.5 Ų | 133.5 | 70% | 0.695 | 73% | 0.727 | S | S | * | * | G | 310 helix | trans | -71.1 | -7.5 | 174.6 | -68.9 | -59.8 | 0 | 0 | 0 | 114.6 | N38 | N38-D40 PolarHBondContact O-N 3.11Å; N38-D40 VanDerWaalsContact O-N 3.09Å; N38-D40 PolarHBondContact OD1-OD2 2.95Å; N38-D40 VanDerWaalsContact OD1-OD2 3.12Å |
| 41 | H | 57.6 | Low | 66.4 | Low | 153 Ų | 153 | 135.7 Ų | 135.7 | 71% | 0.708 | 73% | 0.728 | S | S | * | * | G | 310 helix | trans | -105.9 | 15.5 | 168.1 | -57.9 | -35.6 | 0 | 0 | 0 | 112.7 | N38 D39 R43 | N38-H41 PolarHBondContact O-N 3Å; D39-H41 PolarHBondContact O-N 3.36Å; H41-R43 PolarHBondContact O-N 3.47Å |
| 42 | S | 61.4 | Low | 66.2 | Low | 75 Ų | 75 | 134.9 Ų | 134.9 | 52% | 0.524 | 73% | 0.725 | S | S | . | * | S | Bend | trans | -48.9 | 112.8 | 158.7 | 56.3 | 0 | 0 | 0 | 0 | 106.1 | D39 T44 | D39-S42 VanDerWaalsContact O-CB 3.3Å; D39-S42 WeakPolarHBondContact O-CB 3.3Å; D39-S42 PolarHBondContact O-N 2.75Å; D39-S42 PolarHBondContact O-OG 2.76Å; S42-T44 VanDerWaalsContact C-N 3.29Å; S42-T44 PolarHBondContact O-N 3.44Å |
| 43 | R | 62.1 | Low | 66.5 | Low | 208 Ų | 208 | 139.5 Ų | 139.5 | 79% | 0.785 | 73% | 0.727 | S | S | * | * | | | trans | -46.5 | 108.1 | 169.4 | -98.6 | 175.9 | 175.9 | 154 | -1.2 | 104.4 | H41 D45 | H41-R43 PolarHBondContact O-N 3.47Å; R43-D45 PolarHBondContact O-N 2.85Å |
| 44 | T | 63.2 | Low | 66.4 | Low | 112 Ų | 112 | 142.6 Ų | 142.6 | 69% | 0.687 | 73% | 0.731 | S | S | * | * | | | trans | -70.2 | 70.5 | 174 | 51.5 | 0 | 0 | 0 | 0 | 105.2 | S42 N46 | S42-T44 VanDerWaalsContact C-N 3.29Å; S42-T44 PolarHBondContact O-N 3.44Å; T44-N46 PolarHBondContact O-N 3.11Å |
| 45 | D | 64.1 | Low | 66.3 | Low | 77 Ų | 77 | 148.2 Ų | 148.2 | 41% | 0.412 | 73% | 0.734 | S | S | . | * | | | trans | -63.8 | 97.7 | 163.3 | -72.6 | -48.7 | 0 | 0 | 0 | 103.8 | R43 R47 R49 | R43-D45 PolarHBondContact O-N 2.85Å; D45-R47 PolarHBondContact O-N 2.89Å; D45-R49 IonicContact OD2-CZ 3.74Å; D45-R49 IonicContact OD2-NE 4Å; D45-R49 IonicContact OD2-NH2 2.71Å; D45-R49 PolarHBondContact OD2-NH2 3.05Å |
| 46 | N | 64.8 | Low | 66.5 | Low | 160 Ų | 160 | 141.6 Ų | 141.6 | 86% | 0.856 | 72% | 0.722 | S | S | * | * | | | trans | -62.9 | 13.5 | 174 | -69.6 | -25.5 | 0 | 0 | 0 | 112.8 | T44 | T44-N46 PolarHBondContact O-N 3.11Š|
| 47 | R | 73.6 | Confident | 66.1 | Low | 195 Ų | 195 | 142.5 Ų | 142.5 | 74% | 0.736 | 72% | 0.72 | S | S | * | * | S | Bend | trans | -80.8 | 129.1 | 171.7 | -78 | 175.6 | 178.6 | 128.2 | 0.3 | 107.9 | D45 R49 | D45-R47 PolarHBondContact O-N 2.89Å; R47-R49 PolarHBondContact O-N 3.11Å |
| 48 | P | 73.6 | Confident | 66 | Low | 136 Ų | 136 | 145.7 Ų | 145.7 | 88% | 0.883 | 73% | 0.73 | S | S | * | * | | | trans | -58.2 | 109.2 | 172.9 | 25.2 | -32.6 | 0 | 0 | 0 | 107.9 | | |
| 49 | R | 74.9 | Confident | 66 | Low | 167 Ų | 167 | 147.7 Ų | 147.7 | 63% | 0.63 | 75% | 0.745 | S | S | * | * | P | Polyproline II helix | trans | -88.8 | 128.3 | 170.8 | -61.1 | -164.6 | -161.2 | 138.2 | 0.2 | 106.6 | D45 R47 | D45-R49 IonicContact OD2-CZ 3.74Å; D45-R49 IonicContact OD2-NE 4Å; D45-R49 IonicContact OD2-NH2 2.71Å; D45-R49 PolarHBondContact OD2-NH2 3.05Å; R47-R49 PolarHBondContact O-N 3.11Å |
| 50 | N | 73.2 | Confident | 66.1 | Low | 149 Ų | 149 | 147 Ų | 147 | 80% | 0.797 | 74% | 0.742 | S | S | * | * | P | Polyproline II helix | trans | -57.2 | 130.5 | 166.7 | -106.5 | 13.2 | 0 | 0 | 0 | 108.4 | R52 | N50-R52 PolarHBondContact O-N 3.19Š|
| 51 | P | 77.8 | Confident | 66.2 | Low | 119 Ų | 119 | 144.5 Ų | 144.5 | 77% | 0.773 | 75% | 0.746 | S | S | * | * | P | Polyproline II helix | trans | -57.7 | 118.3 | 168.6 | 23.3 | -29.6 | 0 | 0 | 0 | 107 | E53 | P51-E53 PolarHBondContact O-N 3.05Š|
| 52 | R | 71.6 | Confident | 66.4 | Low | 237 Ų | 237 | 141.9 Ų | 141.9 | 89% | 0.894 | 75% | 0.746 | S | S | * | * | | | trans | -76 | 113.8 | 167.9 | -70.3 | -178 | -157.8 | 159 | 6.4 | 105.5 | N50 T54 | N50-R52 PolarHBondContact O-N 3.19Å; R52-T54 PolarHBondContact O-N 3.12Å; R52-T54 VanDerWaalsContact O-N 3.12Å |
| 53 | E | 70.1 | Confident | 66.4 | Low | 169 Ų | 169 | 146.6 Ų | 146.6 | 79% | 0.79 | 76% | 0.764 | S | S | * | * | | | trans | -45 | 121.8 | 165.5 | -66.3 | 167.8 | -174.8 | 0 | 0 | 108.2 | P51 K55 | P51-E53 PolarHBondContact O-N 3.05Å; E53-K55 VanDerWaalsContact C-N 3.26Å; E53-K55 PolarHBondContact O-N 3.29Å |
| 54 | T | 66.3 | Low | 66.4 | Low | 143 Ų | 143 | 144.4 Ų | 144.4 | 88% | 0.877 | 76% | 0.762 | S | S | * | * | | | trans | -61.2 | 97.2 | 167.6 | 12 | 0 | 0 | 0 | 0 | 106.2 | R52 G56 | R52-T54 PolarHBondContact O-N 3.12Å; R52-T54 VanDerWaalsContact O-N 3.12Å; T54-G56 VanDerWaalsContact C-N 3.29Å; T54-G56 PolarHBondContact O-N 3.17Å |
| 55 | K | 67.2 | Low | 66.2 | Low | 194 Ų | 194 | 144.4 Ų | 144.4 | 84% | 0.843 | 77% | 0.767 | S | S | * | * | | | trans | -59.6 | 100.6 | 171.3 | -67.6 | -163.8 | -178.7 | -169.6 | 0 | 106.7 | E53 R57 | E53-K55 VanDerWaalsContact C-N 3.26Å; E53-K55 PolarHBondContact O-N 3.29Å; K55-R57 PolarHBondContact O-N 3.09Å; K55-R57 VanDerWaalsContact O-N 3.16Å |
| 56 | G | 62 | Low | 65.9 | Low | 63 Ų | 63 | 146.5 Ų | 146.5 | 65% | 0.649 | 78% | 0.783 | S | S | * | * | | | trans | -51.7 | 121 | 171.1 | 0 | 0 | 0 | 0 | 0 | 107 | T54 T58 | T54-G56 VanDerWaalsContact C-N 3.29Å; T54-G56 PolarHBondContact O-N 3.17Å; G56-T58 VanDerWaalsContact C-N 3.32Å; G56-T58 PolarHBondContact O-N 2.89Å |
| 57 | R | 60.7 | Low | 65.8 | Low | 229 Ų | 229 | 144 Ų | 144 | 86% | 0.864 | 78% | 0.778 | S | S | * | * | | | trans | -63.1 | 98.9 | 172.7 | -174.8 | 179.7 | -68.3 | 169.9 | -1.4 | 106 | K55 T59 | K55-R57 PolarHBondContact O-N 3.09Å; K55-R57 VanDerWaalsContact O-N 3.16Å; R57-T59 PolarHBondContact O-N 2.73Å |
| 58 | T | 59.5 | Low | 65.1 | Low | 115 Ų | 115 | 140.1 Ų | 140.1 | 71% | 0.706 | 78% | 0.781 | S | S | * | * | | | trans | -64.8 | 117.8 | 169.1 | 50.3 | 0 | 0 | 0 | 0 | 106.9 | G56 D60 | G56-T58 VanDerWaalsContact C-N 3.32Å; G56-T58 PolarHBondContact O-N 2.89Å; T58-D60 PolarHBondContact O-N 3.06Å |
| 59 | T | 61.4 | Low | 64.6 | Low | 128 Ų | 128 | 142.2 Ų | 142.2 | 79% | 0.785 | 78% | 0.779 | S | S | * | * | | | trans | -89.3 | 45.4 | -177.3 | 39.9 | 0 | 0 | 0 | 0 | 110.9 | R57 | R57-T59 PolarHBondContact O-N 2.73Š|
| 60 | D | 65.1 | Low | 64.1 | Low | 129 Ų | 129 | 137.8 Ų | 137.8 | 69% | 0.69 | 79% | 0.785 | S | S | * | * | | | trans | -160.9 | 96.2 | -169.1 | 28.4 | -56.4 | 0 | 0 | 0 | 109.9 | T58 | T58-D60 PolarHBondContact O-N 3.06Š|
| 61 | G | 60 | Low | 63.8 | Low | 76 Ų | 76 | 136 Ų | 136 | 78% | 0.784 | 78% | 0.784 | S | S | * | * | | | trans | 171.1 | 60.3 | 179.6 | 0 | 0 | 0 | 0 | 0 | 114.3 | | |
| 62 | S | 61 | Low | 63.2 | Low | 99 Ų | 99 | 140.5 Ų | 140.5 | 69% | 0.692 | 79% | 0.786 | S | S | * | * | | | trans | 25.2 | 105.5 | 155 | -158.8 | 0 | 0 | 0 | 0 | 118.2 | Q64 | S62-Q64 VanDerWaalsContact C-N 3.28Å; S62-Q64 PolarHBondContact O-N 2.81Å |
| 63 | L | 63.1 | Low | 63 | Low | 173 Ų | 173 | 136.4 Ų | 136.4 | 91% | 0.906 | 78% | 0.781 | S | S | * | * | | | trans | -68.6 | 84.1 | 162 | -78.4 | 165.6 | 0 | 0 | 0 | 109.8 | | |
| 64 | Q | 61 | Low | 62.9 | Low | 162 Ų | 162 | 138.6 Ų | 138.6 | 76% | 0.757 | 78% | 0.782 | S | S | * | * | | | trans | -97.8 | 89.2 | 159.8 | -67.9 | -162.5 | -53.3 | 0 | 0 | 108.9 | S62 T66 | S62-Q64 VanDerWaalsContact C-N 3.28Å; S62-Q64 PolarHBondContact O-N 2.81Å; Q64-T66 VanDerWaalsContact C-N 3.29Å; Q64-T66 PolarHBondContact O-N 2.68Å |
| 65 | S | 59.5 | Low | 63 | Low | 112 Ų | 112 | 137.8 Ų | 137.8 | 78% | 0.783 | 78% | 0.777 | S | S | * | * | | | trans | -72.8 | 86.2 | 165.2 | -62.7 | 0 | 0 | 0 | 0 | 109 | S67 | S65-S67 PolarHBondContact O-N 2.92Š|
| 66 | T | 58.5 | Low | 63.3 | Low | 122 Ų | 122 | 131.5 Ų | 131.5 | 75% | 0.748 | 77% | 0.767 | S | S | * | * | | | trans | -74.3 | 107.5 | 157.1 | 53.4 | 0 | 0 | 0 | 0 | 106.4 | Q64 S68 | Q64-T66 VanDerWaalsContact C-N 3.29Å; Q64-T66 PolarHBondContact O-N 2.68Å; T66-S68 VanDerWaalsContact C-N 3.27Å; T66-S68 PolarHBondContact O-N 2.71Å |
| 67 | S | 61.5 | Low | 63.6 | Low | 108 Ų | 108 | 137.6 Ų | 137.6 | 76% | 0.755 | 78% | 0.776 | S | S | * | * | | | trans | -59.6 | 91.9 | 169.6 | 49.4 | 0 | 0 | 0 | 0 | 108.6 | S65 E69 | S65-S67 PolarHBondContact O-N 2.92Å; S67-E69 PolarHBondContact O-N 3.15Å |
| 68 | S | 60.4 | Low | 64.1 | Low | 112 Ų | 112 | 133.8 Ų | 133.8 | 78% | 0.783 | 77% | 0.772 | S | S | * | * | | | trans | -67.8 | 102.8 | 166.3 | 63 | 0 | 0 | 0 | 0 | 106.7 | T66 G70 | T66-S68 VanDerWaalsContact C-N 3.27Å; T66-S68 PolarHBondContact O-N 2.71Å; S68-G70 PolarHBondContact O-N 2.99Å |
| 69 | E | 62.3 | Low | 64.6 | Low | 180 Ų | 180 | 139.5 Ų | 139.5 | 84% | 0.841 | 78% | 0.781 | S | S | * | * | | | trans | -46.6 | 132.2 | 178.9 | -66.4 | -174.7 | 140.3 | 0 | 0 | 110.9 | S67 S71 | S67-E69 PolarHBondContact O-N 3.15Å; E69-S71 PolarHBondContact O-N 2.83Å |
| 70 | G | 64.6 | Low | 65 | Low | 74 Ų | 74 | 140 Ų | 140 | 76% | 0.763 | 78% | 0.779 | S | S | * | * | | | trans | -69.3 | 94 | -170.2 | 0 | 0 | 0 | 0 | 0 | 112.7 | S68 R72 | S68-G70 PolarHBondContact O-N 2.99Å; G70-R72 PolarHBondContact O-N 3.02Å |
| 71 | S | 65.9 | Low | 65.1 | Low | 111 Ų | 111 | 141.6 Ų | 141.6 | 78% | 0.776 | 78% | 0.782 | S | S | * | * | | | trans | -87.5 | 64 | 158.5 | -74 | 0 | 0 | 0 | 0 | 110.1 | E69 L73 | E69-S71 PolarHBondContact O-N 2.83Å; S71-L73 PolarHBondContact O-N 2.89Å; S71-L73 VanDerWaalsContact O-N 3.08Å |
| 72 | R | 66.7 | Low | 65.4 | Low | 215 Ų | 215 | 147 Ų | 147 | 81% | 0.811 | 78% | 0.784 | S | S | * | * | | | trans | -82 | 67 | 162.2 | -73 | -177.2 | 173.1 | 129.7 | -1 | 108.5 | G70 R74 | G70-R72 PolarHBondContact O-N 3.02Å; R72-R74 PolarHBondContact O-N 2.94Å |
| 73 | L | 67.3 | Low | 65.8 | Low | 151 Ų | 151 | 151.6 Ų | 151.6 | 79% | 0.791 | 79% | 0.791 | S | S | * | * | | | trans | -68.3 | 86.5 | 164.1 | -65.4 | 178.8 | 0 | 0 | 0 | 107 | S71 T75 | S71-L73 PolarHBondContact O-N 2.89Å; S71-L73 VanDerWaalsContact O-N 3.08Å; L73-T75 VanDerWaalsContact C-N 3.27Å; L73-T75 PolarHBondContact O-N 3.4Å |
| 74 | R | 67.8 | Low | 66.1 | Low | 215 Ų | 215 | 151.2 Ų | 151.2 | 81% | 0.811 | 79% | 0.785 | S | S | * | * | | | trans | -70.7 | 96.6 | 162.4 | -66.5 | -177.5 | -172.1 | -91.9 | 3.1 | 104.8 | R72 G76 | R72-R74 PolarHBondContact O-N 2.94Å; R74-G76 PolarHBondContact O-N 3.2Å |
| 75 | T | 68.2 | Low | 66.6 | Low | 125 Ų | 125 | 152.4 Ų | 152.4 | 77% | 0.767 | 79% | 0.788 | S | S | * | * | | | trans | -57.3 | 111 | 164.1 | 47.3 | 0 | 0 | 0 | 0 | 105.9 | L73 K77 | L73-T75 VanDerWaalsContact C-N 3.27Å; L73-T75 PolarHBondContact O-N 3.4Å; T75-K77 PolarHBondContact O-N 3.08Å; T75-K77 VanDerWaalsContact O-N 3.15Å |
| 76 | G | 72.6 | Confident | 66.8 | Low | 62 Ų | 62 | 152.8 Ų | 152.8 | 64% | 0.639 | 79% | 0.787 | S | S | * | * | | | trans | -61.3 | 120.3 | -177.9 | 0 | 0 | 0 | 0 | 0 | 107.4 | R74 D78 | R74-G76 PolarHBondContact O-N 3.2Å; G76-D78 PolarHBondContact O-N 2.93Å |
| 77 | K | 69.7 | Low | 66.8 | Low | 192 Ų | 192 | 154.2 Ų | 154.2 | 84% | 0.835 | 79% | 0.791 | S | S | * | * | | | trans | -22.4 | 106.6 | 172.5 | -179.9 | 161.9 | -177.1 | 159.6 | 0 | 110.7 | T75 R79 | T75-K77 PolarHBondContact O-N 3.08Å; T75-K77 VanDerWaalsContact O-N 3.15Å; K77-R79 PolarHBondContact O-N 3.04Å |
| 78 | D | 69.6 | Low | 66.7 | Low | 148 Ų | 148 | 154.2 Ų | 154.2 | 79% | 0.791 | 79% | 0.79 | S | S | * | * | | | trans | -50.9 | 110.9 | -179.2 | -62.4 | -71.3 | 0 | 0 | 0 | 107.9 | G76 N80 | G76-D78 PolarHBondContact O-N 2.93Å; D78-N80 PolarHBondContact O-N 2.81Å; D78-N80 VanDerWaalsContact O-N 3.11Å |
| 79 | R | 71.2 | Confident | 66.8 | Low | 236 Ų | 236 | 155.1 Ų | 155.1 | 89% | 0.891 | 79% | 0.791 | S | S | * | * | | | trans | -68 | 117.6 | -177.1 | -78.7 | -176.6 | -81.4 | 156.8 | -4.3 | 106.1 | K77 Q81 | K77-R79 PolarHBondContact O-N 3.04Å; R79-Q81 PolarHBondContact O-N 3.02Å |
| 80 | N | 69.5 | Low | 66.8 | Low | 139 Ų | 139 | 153.7 Ų | 153.7 | 74% | 0.743 | 79% | 0.789 | S | S | * | * | | | trans | -47 | 115.6 | 172.8 | -169.5 | -56.6 | 0 | 0 | 0 | 108.1 | D78 K82 | D78-N80 PolarHBondContact O-N 2.81Å; D78-N80 VanDerWaalsContact O-N 3.11Å; N80-K82 PolarHBondContact O-N 2.81Å |
| 81 | Q | 67.8 | Low | 66.4 | Low | 162 Ų | 162 | 153.5 Ų | 153.5 | 76% | 0.757 | 79% | 0.787 | S | S | * | * | | | trans | -62.7 | 88.8 | 166.2 | -72.8 | -172.6 | -12.1 | 0 | 0 | 105.7 | R79 K83 | R79-Q81 PolarHBondContact O-N 3.02Å; Q81-K83 PolarHBondContact O-N 3.28Å |
| 82 | K | 65.7 | Low | 66.2 | Low | 188 Ų | 188 | 156.2 Ų | 156.2 | 82% | 0.817 | 79% | 0.792 | S | S | * | * | | | trans | -55.7 | 101.7 | 169.5 | -102 | -172.3 | 173.8 | -176.8 | 0 | 104.8 | N80 E84 | N80-K82 PolarHBondContact O-N 2.81Å; K82-E84 PolarHBondContact O-N 3.12Å; K82-E84 VanDerWaalsContact O-N 3.11Å |
| 83 | K | 69.5 | Low | 65.8 | Low | 196 Ų | 196 | 154.3 Ų | 154.3 | 85% | 0.852 | 79% | 0.792 | S | S | * | * | | | trans | 6.5 | 94 | 169.5 | -84.8 | 177.8 | 166.1 | -179.7 | 0 | 111 | Q81 K85 | Q81-K83 PolarHBondContact O-N 3.28Å; K83-K85 PolarHBondContact O-N 2.92Å |
| 84 | E | 68.8 | Low | 65.6 | Low | 165 Ų | 165 | 152.3 Ų | 152.3 | 77% | 0.771 | 79% | 0.789 | S | S | * | * | P | Polyproline II helix | trans | -52.5 | 116.2 | 158.1 | -68.1 | -171.7 | 165.2 | 0 | 0 | 105.6 | K82 | K82-E84 PolarHBondContact O-N 3.12Å; K82-E84 VanDerWaalsContact O-N 3.11Å |
| 85 | K | 70.8 | Confident | 65.5 | Low | 188 Ų | 188 | 150.5 Ų | 150.5 | 82% | 0.817 | 79% | 0.794 | S | S | * | * | P | Polyproline II helix | trans | -72.2 | 126.9 | 162.6 | -68.7 | -163 | -179.9 | -175.2 | 0 | 104.4 | K83 D87 | K83-K85 PolarHBondContact O-N 2.92Å; K85-D87 PolarHBondContact O-N 3.28Å |
| 86 | P | 63.7 | Low | 65.2 | Low | 119 Ų | 119 | 154 Ų | 154 | 77% | 0.773 | 82% | 0.815 | S | S | * | * | P | Polyproline II helix | trans | -56.7 | 137.3 | 168.8 | 25.6 | -32 | 0 | 0 | 0 | 107.4 | S88 | P86-S88 PolarHBondContact O-N 3.24Š|
| 87 | D | 59.9 | Low | 64.9 | Low | 153 Ų | 153 | 158.6 Ų | 158.6 | 82% | 0.818 | 82% | 0.824 | S | S | * | * | | | trans | -49.5 | 109.7 | 177.3 | -71 | -50.3 | 0 | 0 | 0 | 108.7 | K85 V89 | K85-D87 PolarHBondContact O-N 3.28Å; D87-V89 VanDerWaalsContact C-N 3.3Å; D87-V89 PolarHBondContact O-N 2.9Å |
| 88 | S | 59.3 | Low | 64.6 | Low | 107 Ų | 107 | 156.8 Ų | 156.8 | 75% | 0.748 | 82% | 0.823 | S | S | * | * | | | trans | -75.2 | 94.5 | 176.1 | -161.2 | 0 | 0 | 0 | 0 | 106 | P86 D90 | P86-S88 PolarHBondContact O-N 3.24Å; S88-D90 PolarHBondContact O-N 3.27Å |
| 89 | V | 61.1 | Low | 64.4 | Low | 132 Ų | 132 | 157.3 Ų | 157.3 | 80% | 0.8 | 83% | 0.825 | S | S | * | * | | | trans | -69 | 56.7 | 169.5 | -70.2 | 0 | 0 | 0 | 0 | 110.5 | D87 | D87-V89 VanDerWaalsContact C-N 3.3Å; D87-V89 PolarHBondContact O-N 2.9Å |
| 90 | D | 63.8 | Low | 64 | Low | 149 Ų | 149 | 152.7 Ų | 152.7 | 80% | 0.797 | 82% | 0.821 | S | S | * | * | | | trans | -151.4 | 103.4 | 175.6 | -90.6 | -38.4 | 0 | 0 | 0 | 110 | S88 | S88-D90 PolarHBondContact O-N 3.27Š|
| 91 | G | 56.4 | Low | 63.6 | Low | 70 Ų | 70 | 153.6 Ų | 153.6 | 72% | 0.722 | 83% | 0.826 | S | S | * | * | | | trans | 164.1 | 39.1 | 172.1 | 0 | 0 | 0 | 0 | 0 | 116.4 | Q93 | G91-Q93 PolarHBondContact O-N 3.16Š|
| 92 | L | 60 | Low | 63.3 | Low | 168 Ų | 168 | 153 Ų | 153 | 88% | 0.88 | 83% | 0.83 | S | S | * | * | | | trans | -65.4 | 111.3 | 151.3 | -104.1 | 98.9 | 0 | 0 | 0 | 107.2 | | |
| 93 | Q | 59.3 | Low | 63.2 | Low | 175 Ų | 175 | 150.5 Ų | 150.5 | 82% | 0.818 | 83% | 0.831 | S | S | * | * | | | trans | -131.9 | 107.9 | 158.6 | -67.2 | -68.5 | -45.4 | 0 | 0 | 106.8 | G91 L95 | G91-Q93 PolarHBondContact O-N 3.16Å; Q93-L95 PolarHBondContact O-N 3.02Å |
| 94 | P | 63.9 | Low | 62.7 | Low | 110 Ų | 110 | 147 Ų | 147 | 71% | 0.714 | 83% | 0.83 | S | S | * | * | | | trans | -68.4 | 121.9 | 170.9 | 28 | -30.6 | 0 | 0 | 0 | 108.4 | V96 | P94-V96 PolarHBondContact O-N 2.79Š|
| 95 | L | 64.9 | Low | 62.2 | Low | 176 Ų | 176 | 145.5 Ų | 145.5 | 92% | 0.921 | 84% | 0.835 | S | S | * | * | | | trans | -71.6 | 115.2 | 170.1 | -175.7 | 62 | 0 | 0 | 0 | 107.8 | Q93 | Q93-L95 PolarHBondContact O-N 3.02Š|
| 96 | V | 62.8 | Low | 61.4 | Low | 199 Ų | 199 | 141.6 Ų | 141.6 | 100% | 1.206 | 84% | 0.836 | S | S | * | * | | | trans | -74.8 | 0 | 171 | -158.8 | 0 | 0 | 0 | 0 | 109.6 | P94 | P94-V96 PolarHBondContact O-N 2.79Š|