| 1 | A | 71 | Confident | 70.5 | Confident | 139 Ų | 139 | 117.1 Ų | 117.1 | 100% | 1.149 | 62% | 0.615 | S | S | * | * | | | | 0 | 143.8 | 0 | 0 | 0 | 0 | 0 | 0 | 107.7 | | |
| 2 | P | 64.1 | Low | 70.3 | Confident | 73 Ų | 73 | 121.1 Ų | 121.1 | 47% | 0.474 | 62% | 0.616 | S | S | . | * | | | trans | -59.4 | 143.4 | -178.9 | 24.1 | -32.5 | 0 | 0 | 0 | 110.9 | | |
| 3 | T | 75.4 | Confident | 70.1 | Confident | 75 Ų | 75 | 127.6 Ų | 127.6 | 46% | 0.46 | 63% | 0.628 | S | S | . | * | | | trans | -72.7 | 161 | -171.3 | 64.3 | 0 | 0 | 0 | 0 | 112.1 | E5 E6 R7 | T3-E5 VanDerWaalsContact C-N 3.26Å; T3-E5 PolarHBondContact O-N 3.31Å; T3-E6 PolarHBondContact N-OE2 3.26Å; T3-E6 PolarHBondContact O-N 3.47Å; T3-E6 VanDerWaalsContact O-N 3.12Å; T3-E6 VanDerWaalsContact OG1-CG 3.31Å; T3-E6 WeakPolarHBondContact OG1-CG 3.41Å; T3-E6 PolarHBondContact OG1-OE2 3.42Å; T3-R7 PolarHBondContact O-N 2.86Å |
| 4 | E | 73.5 | Confident | 69.6 | Low | 154 Ų | 154 | 122.6 Ų | 122.6 | 72% | 0.72 | 63% | 0.625 | S | S | * | * | H | α-helix | trans | -53.8 | -43 | 178.1 | -125.4 | 89.9 | -143.8 | 0 | 0 | 111.5 | E6 R7 E8 | E4-E6 PolarHBondContact O-N 3.13Å; E4-R7 WeakPolarHBondContact O-CB 3.31Å; E4-R7 PolarHBondContact O-N 2.67Å; E4-E8 WeakPolarHBondContact O-CG 3.37Å; E4-E8 PolarHBondContact O-N 3.24Å; E4-E8 VanDerWaalsContact O-N 3.08Å |
| 5 | E | 69.6 | Low | 69.4 | Low | 151 Ų | 151 | 120.5 Ų | 120.5 | 71% | 0.706 | 62% | 0.616 | S | S | * | * | H | α-helix | trans | -64.5 | -34.7 | 178.2 | -86.4 | 176 | 146 | 0 | 0 | 113.6 | T3 S9 | T3-E5 VanDerWaalsContact C-N 3.26Å; T3-E5 PolarHBondContact O-N 3.31Å; E5-S9 WeakPolarHBondContact O-CB 3.5Å; E5-S9 PolarHBondContact O-N 3.37Å; E5-S9 PolarHBondContact O-OG 3.41Å |
| 6 | E | 72.5 | Confident | 68.9 | Low | 98 Ų | 98 | 118 Ų | 118 | 46% | 0.458 | 63% | 0.63 | S | S | . | * | H | α-helix | trans | -72.5 | -40.4 | 175.8 | -69.7 | 175.5 | 143.5 | 0 | 0 | 110.9 | T3 E4 E8 S9 F10 | T3-E6 PolarHBondContact N-OE2 3.26Å; T3-E6 PolarHBondContact O-N 3.47Å; T3-E6 VanDerWaalsContact O-N 3.12Å; T3-E6 VanDerWaalsContact OG1-CG 3.31Å; T3-E6 WeakPolarHBondContact OG1-CG 3.41Å; T3-E6 PolarHBondContact OG1-OE2 3.42Å; E4-E6 PolarHBondContact O-N 3.13Å; E6-E8 PolarHBondContact O-N 3.24Å; E6-S9 WeakPolarHBondContact O-CB 2.93Å; E6-S9 PolarHBondContact O-N 3.43Å; E6-S9 VanDerWaalsContact O-N 3.13Å; E6-F10 HydrophobicContact CB-CE2 4.39Å; E6-F10 WeakPolarHBondContact O-CD2 3.49Å; E6-F10 WeakPolarHBondContact O-CE2 3.31Å; E6-F10 PolarHBondContact O-N 3.08Å |
| 7 | R | 75.7 | Confident | 68.5 | Low | 155 Ų | 155 | 121.9 Ų | 121.9 | 59% | 0.585 | 63% | 0.634 | S | S | * | * | H | α-helix | trans | -60.2 | -44.6 | 176.6 | -83.9 | 179.8 | 168.1 | -96 | 0.4 | 112.4 | T3 E4 S9 F10 L11 | T3-R7 PolarHBondContact O-N 2.86Å; E4-R7 WeakPolarHBondContact O-CB 3.31Å; E4-R7 PolarHBondContact O-N 2.67Å; R7-S9 VanDerWaalsContact C-N 3.26Å; R7-S9 PolarHBondContact O-N 3.32Å; R7-F10 PolarHBondContact O-N 2.81Å; R7-L11 PolarHBondContact O-N 3.13Å |
| 8 | E | 73.6 | Confident | 68.2 | Low | 88 Ų | 88 | 128.4 Ų | 128.4 | 41% | 0.411 | 65% | 0.649 | S | S | . | * | H | α-helix | trans | -66.8 | -30.9 | 176.7 | -66.1 | 179.5 | 175.6 | 0 | 0 | 112.2 | E4 E6 L11 R12 | E4-E8 WeakPolarHBondContact O-CG 3.37Å; E4-E8 PolarHBondContact O-N 3.24Å; E4-E8 VanDerWaalsContact O-N 3.08Å; E6-E8 PolarHBondContact O-N 3.24Å; E8-L11 PolarHBondContact O-N 3Å; E8-R12 VanDerWaalsContact CB-CZ 3.49Å; E8-R12 VanDerWaalsContact CB-NH2 3.34Å; E8-R12 VanDerWaalsContact O-CB 3.31Å; E8-R12 WeakPolarHBondContact O-CB 3.31Å; E8-R12 VanDerWaalsContact O-CG 3.31Å; E8-R12 WeakPolarHBondContact O-CG 3.49Å; E8-R12 PolarHBondContact O-N 3.38Å; E8-R12 IonicContact OE2-CZ 3.92Å; E8-R12 IonicContact OE2-NH1 3Å; E8-R12 PolarHBondContact OE2-NH1 3.04Å; E8-R12 IonicContact OE2-NH2 2.71Å; E8-R12 PolarHBondContact OE2-NH2 3.12Å; E8-R12 VanDerWaalsContact OE2-NH2 3.13Å |
| 9 | S | 68.5 | Low | 68.1 | Low | 48 Ų | 48 | 133.6 Ų | 133.6 | 34% | 0.336 | 66% | 0.66 | S | S | . | * | H | α-helix | trans | -67.3 | -33 | 177.3 | -64.3 | 0 | 0 | 0 | 0 | 112.9 | E5 E6 R7 R13 | E5-S9 WeakPolarHBondContact O-CB 3.5Å; E5-S9 PolarHBondContact O-N 3.37Å; E5-S9 PolarHBondContact O-OG 3.41Å; E6-S9 WeakPolarHBondContact O-CB 2.93Å; E6-S9 PolarHBondContact O-N 3.43Å; E6-S9 VanDerWaalsContact O-N 3.13Å; R7-S9 VanDerWaalsContact C-N 3.26Å; R7-S9 PolarHBondContact O-N 3.32Å; S9-R13 WeakPolarHBondContact O-CA 2.98Å; S9-R13 WeakPolarHBondContact O-CB 3.41Å; S9-R13 PolarHBondContact O-N 2.94Å |
| 10 | F | 64 | Low | 68 | Low | 161 Ų | 161 | 130.9 Ų | 130.9 | 71% | 0.706 | 67% | 0.667 | S | S | * | * | H | α-helix | trans | -73.3 | -31.5 | 173.5 | -65.5 | -72.8 | 0 | 0 | 0 | 113.2 | E6 R7 | E6-F10 HydrophobicContact CB-CE2 4.39Å; E6-F10 WeakPolarHBondContact O-CD2 3.49Å; E6-F10 WeakPolarHBondContact O-CE2 3.31Å; E6-F10 PolarHBondContact O-N 3.08Å; R7-F10 PolarHBondContact O-N 2.81Å |
| 11 | L | 67.9 | Low | 68.1 | Low | 146 Ų | 146 | 128.5 Ų | 128.5 | 76% | 0.764 | 68% | 0.676 | S | S | * | * | H | α-helix | trans | -76.8 | -38.9 | 175.9 | -67 | 168.1 | 0 | 0 | 0 | 112.1 | R7 E8 | R7-L11 PolarHBondContact O-N 3.13Å; E8-L11 PolarHBondContact O-N 3Å |
| 12 | R | 67.6 | Low | 67.9 | Low | 165 Ų | 165 | 126 Ų | 126 | 62% | 0.623 | 66% | 0.663 | S | S | * | * | H | α-helix | trans | -80.1 | -34.8 | 179.1 | -71.3 | -168.3 | -67.7 | -106.9 | -2.2 | 113.4 | E8 G14 | E8-R12 VanDerWaalsContact CB-CZ 3.49Å; E8-R12 VanDerWaalsContact CB-NH2 3.34Å; E8-R12 VanDerWaalsContact O-CB 3.31Å; E8-R12 WeakPolarHBondContact O-CB 3.31Å; E8-R12 VanDerWaalsContact O-CG 3.31Å; E8-R12 WeakPolarHBondContact O-CG 3.49Å; E8-R12 PolarHBondContact O-N 3.38Å; E8-R12 IonicContact OE2-CZ 3.92Å; E8-R12 IonicContact OE2-NH1 3Å; E8-R12 PolarHBondContact OE2-NH1 3.04Å; E8-R12 IonicContact OE2-NH2 2.71Å; E8-R12 PolarHBondContact OE2-NH2 3.12Å; E8-R12 VanDerWaalsContact OE2-NH2 3.13Å; R12-G14 PolarHBondContact O-N 3.3Å |
| 13 | R | 68.4 | Low | 67.8 | Low | 206 Ų | 206 | 126 Ų | 126 | 78% | 0.777 | 68% | 0.677 | S | S | * | * | S | Bend | trans | -79.7 | 50 | 170.5 | -164.5 | -165.5 | -60.9 | -126.4 | -0.5 | 109.4 | S9 D15 | S9-R13 WeakPolarHBondContact O-CA 2.98Å; S9-R13 WeakPolarHBondContact O-CB 3.41Å; S9-R13 PolarHBondContact O-N 2.94Å; R13-D15 VanDerWaalsContact C-N 3.28Å; R13-D15 PolarHBondContact O-N 2.84Å |
| 14 | G | 62.8 | Low | 67.3 | Low | 57 Ų | 57 | 134.1 Ų | 134.1 | 59% | 0.588 | 70% | 0.699 | S | S | * | * | | | trans | -56 | 101.1 | 160.3 | 0 | 0 | 0 | 0 | 0 | 107.5 | R12 G16 | R12-G14 PolarHBondContact O-N 3.3Å; G14-G16 PolarHBondContact O-N 2.9Å |
| 15 | D | 66.1 | Low | 67 | Low | 91 Ų | 91 | 130.5 Ų | 130.5 | 49% | 0.487 | 70% | 0.703 | S | S | . | * | | | trans | 28.3 | 92.7 | 136.8 | -179.6 | 21.8 | 0 | 0 | 0 | 113.3 | R13 R17 | R13-D15 VanDerWaalsContact C-N 3.28Å; R13-D15 PolarHBondContact O-N 2.84Å; D15-R17 PolarHBondContact O-N 2.87Å; D15-R17 WeakPolarHBondContact OD1-CG 3.36Å; D15-R17 IonicContact OD1-CZ 3.13Å; D15-R17 IonicContact OD1-NE 2.63Å; D15-R17 PolarHBondContact OD1-NE 3.06Å; D15-R17 IonicContact OD1-NH2 3.04Å; D15-R17 IonicContact OD2-CZ 3.34Å; D15-R17 IonicContact OD2-NE 3.87Å; D15-R17 PolarHBondContact OD2-NE 2.73Å; D15-R17 IonicContact OD2-NH2 2.67Å; D15-R17 PolarHBondContact OD2-NH2 2.68Å |
| 16 | G | 61.1 | Low | 67.1 | Low | 81 Ų | 81 | 132.4 Ų | 132.4 | 84% | 0.835 | 71% | 0.712 | S | S | * | * | S | Bend | trans | -59.5 | 20.5 | -179.3 | 0 | 0 | 0 | 0 | 0 | 115.5 | G14 R18 | G14-G16 PolarHBondContact O-N 2.9Å; G16-R18 PolarHBondContact O-N 2.92Å |
| 17 | R | 63.1 | Low | 67 | Low | 184 Ų | 184 | 131.4 Ų | 131.4 | 69% | 0.694 | 73% | 0.728 | S | S | * | * | | | trans | -69.9 | 71.7 | 154.8 | -66.2 | -174.6 | -73.1 | 176.8 | -1.3 | 108.9 | D15 R19 | D15-R17 PolarHBondContact O-N 2.87Å; D15-R17 WeakPolarHBondContact OD1-CG 3.36Å; D15-R17 IonicContact OD1-CZ 3.13Å; D15-R17 IonicContact OD1-NE 2.63Å; D15-R17 PolarHBondContact OD1-NE 3.06Å; D15-R17 IonicContact OD1-NH2 3.04Å; D15-R17 IonicContact OD2-CZ 3.34Å; D15-R17 IonicContact OD2-NE 3.87Å; D15-R17 PolarHBondContact OD2-NE 2.73Å; D15-R17 IonicContact OD2-NH2 2.67Å; D15-R17 PolarHBondContact OD2-NH2 2.68Å; R17-R19 PolarHBondContact O-N 3.11Å |
| 18 | R | 61.9 | Low | 66.8 | Low | 240 Ų | 240 | 127.7 Ų | 127.7 | 91% | 0.906 | 74% | 0.738 | S | S | * | * | | | trans | -60.7 | 84.9 | 145.1 | -67.1 | -161.8 | -165.4 | -151.5 | 6 | 106 | G16 G20 | G16-R18 PolarHBondContact O-N 2.92Å; R18-G20 PolarHBondContact O-N 2.99Å |
| 19 | R | 68 | Low | 66.8 | Low | 226 Ų | 226 | 134.6 Ų | 134.6 | 85% | 0.853 | 76% | 0.76 | S | S | * | * | | | trans | -54.4 | 114.3 | 151.2 | -77.4 | -174.5 | -78.5 | 178.8 | -4.8 | 103.5 | R17 G21 | R17-R19 PolarHBondContact O-N 3.11Å; R19-G21 PolarHBondContact O-N 2.63Å |
| 20 | G | 66.1 | Low | 66.9 | Low | 79 Ų | 79 | 136 Ų | 136 | 81% | 0.814 | 78% | 0.783 | S | S | * | * | | | trans | -39.9 | 110.5 | 177.2 | 0 | 0 | 0 | 0 | 0 | 108.9 | R18 | R18-G20 PolarHBondContact O-N 2.99Š|
| 21 | G | 69.6 | Low | 67.5 | Low | 82 Ų | 82 | 139.8 Ų | 139.8 | 85% | 0.845 | 79% | 0.792 | S | S | * | * | | | trans | -79.9 | 122.1 | 178.4 | 0 | 0 | 0 | 0 | 0 | 107.9 | R19 | R19-G21 PolarHBondContact O-N 2.63Š|
| 22 | G | 66.2 | Low | 67.1 | Low | 86 Ų | 86 | 136.3 Ų | 136.3 | 89% | 0.887 | 79% | 0.792 | S | S | * | * | S | Bend | trans | 119.2 | 89 | 160.3 | 0 | 0 | 0 | 0 | 0 | 114.2 | | |
| 23 | G | 61.7 | Low | 67.1 | Low | 74 Ų | 74 | 132.3 Ų | 132.3 | 76% | 0.763 | 80% | 0.802 | S | S | * | * | | | trans | 131.8 | 89.3 | 167.1 | 0 | 0 | 0 | 0 | 0 | 111.5 | G25 | G23-G25 PolarHBondContact O-N 2.71Š|
| 24 | R | 66.3 | Low | 67 | Low | 244 Ų | 244 | 126.1 Ų | 126.1 | 92% | 0.921 | 80% | 0.802 | S | S | * | * | | | trans | -54 | 111.5 | 170.8 | -55.8 | 167.8 | -167.3 | 175.2 | 2.8 | 106.6 | Q26 | R24-Q26 PolarHBondContact O-N 3Å; R24-Q26 VanDerWaalsContact O-N 3.11Å |
| 25 | G | 67.3 | Low | 66.6 | Low | 78 Ų | 78 | 132.7 Ų | 132.7 | 80% | 0.804 | 82% | 0.815 | S | S | * | * | | | trans | -53.3 | 119.9 | 177.6 | 0 | 0 | 0 | 0 | 0 | 109.5 | G23 G27 | G23-G25 PolarHBondContact O-N 2.71Å; G25-G27 PolarHBondContact O-N 3.06Å |
| 26 | Q | 71.6 | Confident | 66.7 | Low | 191 Ų | 191 | 138.6 Ų | 138.6 | 89% | 0.893 | 84% | 0.836 | S | S | * | * | | | trans | -90.4 | 98.8 | 167.2 | -67.8 | -146.6 | 36.2 | 0 | 0 | 107.6 | R24 G28 | R24-Q26 PolarHBondContact O-N 3Å; R24-Q26 VanDerWaalsContact O-N 3.11Å; Q26-G28 PolarHBondContact O-N 3.11Å |
| 27 | G | 69.9 | Low | 66.7 | Low | 77 Ų | 77 | 137.3 Ų | 137.3 | 79% | 0.794 | 82% | 0.823 | S | S | * | * | | | trans | -64.1 | 110.8 | 165.9 | 0 | 0 | 0 | 0 | 0 | 109.2 | G25 R29 | G25-G27 PolarHBondContact O-N 3.06Å; G27-R29 PolarHBondContact O-N 3.13Å |
| 28 | G | 71.6 | Confident | 66.6 | Low | 77 Ų | 77 | 132 Ų | 132 | 79% | 0.794 | 81% | 0.808 | S | S | * | * | | | trans | -79.2 | 115.1 | 171 | 0 | 0 | 0 | 0 | 0 | 110.3 | Q26 G30 | Q26-G28 PolarHBondContact O-N 3.11Å; G28-G30 PolarHBondContact O-N 3.22Å |
| 29 | R | 73.3 | Confident | 66.6 | Low | 234 Ų | 234 | 128.4 Ų | 128.4 | 88% | 0.883 | 81% | 0.807 | S | S | * | * | | | trans | -85.5 | 85.9 | 159.7 | -61 | -178.9 | -163.5 | 179.3 | 4.3 | 107.4 | G27 R31 | G27-R29 PolarHBondContact O-N 3.13Å; R29-R31 PolarHBondContact O-N 3.19Å |
| 30 | G | 71 | Confident | 66.2 | Low | 78 Ų | 78 | 124 Ų | 124 | 80% | 0.804 | 80% | 0.8 | S | S | * | * | | | trans | -71.1 | 109.6 | 169.5 | 0 | 0 | 0 | 0 | 0 | 109.7 | G28 | G28-G30 PolarHBondContact O-N 3.22Š|
| 31 | R | 76.1 | Confident | 65.8 | Low | 239 Ų | 239 | 127.4 Ų | 127.4 | 90% | 0.902 | 80% | 0.795 | S | S | * | * | | | trans | -102.1 | 111.3 | 155.4 | -62.9 | -176.1 | -164 | -95.8 | 4.6 | 105.7 | R29 | R29-R31 PolarHBondContact O-N 3.19Š|
| 32 | G | 59.8 | Low | 65.4 | Low | 74 Ų | 74 | 126.8 Ų | 126.8 | 76% | 0.763 | 78% | 0.778 | S | S | * | * | | | trans | -179.6 | 89.1 | -177.7 | 0 | 0 | 0 | 0 | 0 | 113 | | |
| 33 | G | 66.3 | Low | 65.1 | Low | 81 Ų | 81 | 133 Ų | 133 | 84% | 0.835 | 77% | 0.774 | S | S | * | * | | | trans | 31.5 | 118.6 | 140.4 | 0 | 0 | 0 | 0 | 0 | 120 | | |
| 34 | G | 66.9 | Low | 65 | Low | 76 Ų | 76 | 133.8 Ų | 133.8 | 78% | 0.784 | 77% | 0.765 | S | S | * | * | | | trans | 72.5 | 73.4 | 135.9 | 0 | 0 | 0 | 0 | 0 | 115.8 | K36 | G34-K36 VanDerWaalsContact C-N 3.31Å; G34-K36 PolarHBondContact O-N 3.44Å; G34-K36 VanDerWaalsContact O-N 3.14Å |
| 35 | F | 55.8 | Low | 64.8 | Low | 195 Ų | 195 | 125.4 Ų | 125.4 | 86% | 0.855 | 74% | 0.738 | S | S | * | * | | | trans | -70.5 | 99.1 | 142.1 | 70.2 | -86.6 | 0 | 0 | 0 | 106.8 | G37 | F35-G37 PolarHBondContact O-N 3.42Š|
| 36 | K | 66.2 | Low | 64.5 | Low | 215 Ų | 215 | 129.1 Ų | 129.1 | 94% | 0.935 | 74% | 0.739 | S | S | * | * | | | trans | -80.8 | 66.7 | 149 | -89.3 | -178 | 173.3 | -179.9 | 0 | 106 | G34 N38 | G34-K36 VanDerWaalsContact C-N 3.31Å; G34-K36 PolarHBondContact O-N 3.44Å; G34-K36 VanDerWaalsContact O-N 3.14Å; K36-N38 PolarHBondContact O-N 2.95Å |
| 37 | G | 61.1 | Low | 64.5 | Low | 54 Ų | 54 | 129.3 Ų | 129.3 | 56% | 0.557 | 73% | 0.732 | S | S | * | * | | | trans | -91.7 | 76.2 | -178.1 | 0 | 0 | 0 | 0 | 0 | 109.2 | F35 | F35-G37 PolarHBondContact O-N 3.42Š|
| 38 | N | 62.9 | Low | 64.7 | Low | 71 Ų | 71 | 132 Ų | 132 | 38% | 0.38 | 74% | 0.736 | S | S | . | * | | | trans | 45.4 | 89.1 | 157 | -133.8 | 33.6 | 0 | 0 | 0 | 117 | K36 D40 H41 | K36-N38 PolarHBondContact O-N 2.95Å; N38-D40 PolarHBondContact O-N 3.48Å; N38-D40 VanDerWaalsContact O-N 3.09Å; N38-H41 HydrophobicContact CB-CB 4.19Å; N38-H41 PolarHBondContact ND2-CD2 3.33Å; N38-H41 PolarHBondContact ND2-CE1 3.14Å; N38-H41 PolarHBondContact ND2-ND1 3.24Å; N38-H41 PolarHBondContact ND2-NE2 3.17Å; N38-H41 PolarHBondContact O-N 2.97Å |
| 39 | D | 61.7 | Low | 64.8 | Low | 165 Ų | 165 | 136.4 Ų | 136.4 | 88% | 0.882 | 73% | 0.728 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -59.3 | -12.4 | 161.9 | -66.7 | -65.9 | 0 | 0 | 0 | 112.3 | | |
| 40 | D | 59.1 | Low | 64.9 | Low | 134 Ų | 134 | 132.4 Ų | 132.4 | 72% | 0.717 | 72% | 0.724 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -93.8 | 0.6 | 173.4 | -77.9 | -48.9 | 0 | 0 | 0 | 115 | N38 | N38-D40 PolarHBondContact O-N 3.48Å; N38-D40 VanDerWaalsContact O-N 3.09Å |
| 41 | H | 58.1 | Low | 65.2 | Low | 150 Ų | 150 | 134.2 Ų | 134.2 | 69% | 0.694 | 72% | 0.722 | S | S | * | * | | | trans | -96.4 | 42.4 | 157.6 | -64.3 | -29 | 0 | 0 | 0 | 109.8 | N38 R43 | N38-H41 HydrophobicContact CB-CB 4.19Å; N38-H41 PolarHBondContact ND2-CD2 3.33Å; N38-H41 PolarHBondContact ND2-CE1 3.14Å; N38-H41 PolarHBondContact ND2-ND1 3.24Å; N38-H41 PolarHBondContact ND2-NE2 3.17Å; N38-H41 PolarHBondContact O-N 2.97Å; H41-R43 PolarHBondContact O-N 2.97Å |
| 42 | S | 59.5 | Low | 65 | Low | 70 Ų | 70 | 134 Ų | 134 | 49% | 0.49 | 72% | 0.721 | S | S | . | * | | | trans | -54 | 98.8 | 140.4 | 55.4 | 0 | 0 | 0 | 0 | 105.2 | T44 | S42-T44 PolarHBondContact O-N 3.07Å; S42-T44 WeakPolarHBondContact OG-CG2 3.47Å |
| 43 | R | 61.2 | Low | 65.7 | Low | 216 Ų | 216 | 138.9 Ų | 138.9 | 82% | 0.815 | 72% | 0.724 | S | S | * | * | | | trans | -63 | 74.9 | 152.7 | -157.1 | 175.7 | -163.1 | 162.5 | 2.8 | 102.8 | H41 D45 | H41-R43 PolarHBondContact O-N 2.97Å; R43-D45 PolarHBondContact O-N 3.27Å |
| 44 | T | 59.4 | Low | 65.8 | Low | 91 Ų | 91 | 141.8 Ų | 141.8 | 56% | 0.558 | 73% | 0.726 | S | S | * | * | | | trans | -61.6 | 86.3 | 165.8 | 47.6 | 0 | 0 | 0 | 0 | 101.9 | S42 N46 | S42-T44 PolarHBondContact O-N 3.07Å; S42-T44 WeakPolarHBondContact OG-CG2 3.47Å; T44-N46 PolarHBondContact O-N 3.1Å; T44-N46 PolarHBondContact O-OD1 2.71Å |
| 45 | D | 61.2 | Low | 65.9 | Low | 68 Ų | 68 | 147.5 Ų | 147.5 | 36% | 0.364 | 73% | 0.729 | S | S | . | * | | | trans | -49.1 | 100.6 | 152.8 | -65.7 | -54.6 | 0 | 0 | 0 | 103.1 | R43 R47 R49 | R43-D45 PolarHBondContact O-N 3.27Å; D45-R47 PolarHBondContact O-N 2.78Å; D45-R49 IonicContact OD2-CZ 3.31Å; D45-R49 VanDerWaalsContact OD2-CZ 3.31Å; D45-R49 IonicContact OD2-NE 3.17Å; D45-R49 PolarHBondContact OD2-NE 3Å; D45-R49 VanDerWaalsContact OD2-NE 3.17Å; D45-R49 IonicContact OD2-NH2 2.67Å; D45-R49 PolarHBondContact OD2-NH2 2.67Å |
| 46 | N | 60.7 | Low | 66.2 | Low | 155 Ų | 155 | 141.2 Ų | 141.2 | 83% | 0.829 | 72% | 0.719 | S | S | * | * | S | Bend | trans | -62.4 | 13.5 | 174.4 | -72.9 | -19.3 | 0 | 0 | 0 | 111.6 | T44 | T44-N46 PolarHBondContact O-N 3.1Å; T44-N46 PolarHBondContact O-OD1 2.71Å |
| 47 | R | 72.6 | Confident | 66 | Low | 196 Ų | 196 | 141.9 Ų | 141.9 | 74% | 0.74 | 72% | 0.716 | S | S | * | * | S | Bend | trans | -83.9 | 129.3 | 167.4 | -72.1 | 176.5 | 178.4 | 126.9 | 0.3 | 107.4 | D45 R49 | D45-R47 PolarHBondContact O-N 2.78Å; R47-R49 PolarHBondContact O-N 3.4Å |
| 48 | P | 74.4 | Confident | 66 | Low | 134 Ų | 134 | 145.3 Ų | 145.3 | 87% | 0.87 | 73% | 0.726 | S | S | * | * | | | trans | -55.8 | 108.4 | 169.2 | 24.7 | -32.5 | 0 | 0 | 0 | 107.9 | | |
| 49 | R | 74.4 | Confident | 65.9 | Low | 169 Ų | 169 | 147.6 Ų | 147.6 | 64% | 0.638 | 74% | 0.743 | S | S | * | * | | | trans | -83.1 | 126.1 | 170 | -62.6 | -157.9 | -154.3 | 140.3 | 2.2 | 106.4 | D45 R47 | D45-R49 IonicContact OD2-CZ 3.31Å; D45-R49 VanDerWaalsContact OD2-CZ 3.31Å; D45-R49 IonicContact OD2-NE 3.17Å; D45-R49 PolarHBondContact OD2-NE 3Å; D45-R49 VanDerWaalsContact OD2-NE 3.17Å; D45-R49 IonicContact OD2-NH2 2.67Å; D45-R49 PolarHBondContact OD2-NH2 2.67Å; R47-R49 PolarHBondContact O-N 3.4Å |
| 50 | N | 74.1 | Confident | 66.1 | Low | 149 Ų | 149 | 146.7 Ų | 146.7 | 80% | 0.797 | 74% | 0.738 | S | S | * | * | | | trans | -56.7 | 129.4 | 166.4 | -113.9 | 17.5 | 0 | 0 | 0 | 108.3 | R52 | N50-R52 PolarHBondContact O-N 2.78Š|
| 51 | P | 78.2 | Confident | 66.3 | Low | 116 Ų | 116 | 143.7 Ų | 143.7 | 75% | 0.753 | 74% | 0.739 | S | S | * | * | | | trans | -58.8 | 115.5 | 168.1 | 24.9 | -30.6 | 0 | 0 | 0 | 106.4 | E53 | P51-E53 PolarHBondContact O-N 3.17Š|
| 52 | R | 72.3 | Confident | 66.7 | Low | 236 Ų | 236 | 141.1 Ų | 141.1 | 89% | 0.891 | 74% | 0.738 | S | S | * | * | | | trans | -74.4 | 115.3 | 166.6 | -64.5 | -177.3 | -148.7 | 160.6 | 6.6 | 104.8 | N50 T54 | N50-R52 PolarHBondContact O-N 2.78Å; R52-T54 PolarHBondContact O-N 2.67Å |
| 53 | E | 74.5 | Confident | 67 | Low | 176 Ų | 176 | 145.9 Ų | 145.9 | 82% | 0.822 | 76% | 0.757 | S | S | * | * | | | trans | -45.3 | 126.5 | 166.3 | -67.2 | 174.1 | -167.9 | 0 | 0 | 108.2 | P51 K55 | P51-E53 PolarHBondContact O-N 3.17Å; E53-K55 VanDerWaalsContact C-N 3.26Å; E53-K55 PolarHBondContact O-N 3.25Å |
| 54 | T | 66.7 | Low | 67.1 | Low | 142 Ų | 142 | 143.1 Ų | 143.1 | 87% | 0.871 | 75% | 0.753 | S | S | * | * | | | trans | -60.6 | 98.5 | 171.1 | -16.9 | 0 | 0 | 0 | 0 | 105.4 | R52 G56 | R52-T54 PolarHBondContact O-N 2.67Å; T54-G56 VanDerWaalsContact C-N 3.29Å; T54-G56 PolarHBondContact O-N 3.09Å |
| 55 | K | 69.3 | Low | 67.2 | Low | 196 Ų | 196 | 143.8 Ų | 143.8 | 85% | 0.852 | 76% | 0.762 | S | S | * | * | | | trans | -58.5 | 103.5 | 173.5 | -70.8 | -168 | 178.3 | -173.2 | 0 | 105.9 | E53 R57 | E53-K55 VanDerWaalsContact C-N 3.26Å; E53-K55 PolarHBondContact O-N 3.25Å; K55-R57 PolarHBondContact O-N 3.11Å; K55-R57 VanDerWaalsContact O-N 3.11Å |
| 56 | G | 62.6 | Low | 67 | Low | 63 Ų | 63 | 146.3 Ų | 146.3 | 65% | 0.649 | 78% | 0.779 | S | S | * | * | | | trans | -50.1 | 122 | 173.6 | 0 | 0 | 0 | 0 | 0 | 106.4 | T54 T58 | T54-G56 VanDerWaalsContact C-N 3.29Å; T54-G56 PolarHBondContact O-N 3.09Å; G56-T58 VanDerWaalsContact C-N 3.25Å; G56-T58 PolarHBondContact O-N 2.76Å |
| 57 | R | 62.3 | Low | 67 | Low | 229 Ų | 229 | 144.3 Ų | 144.3 | 86% | 0.864 | 78% | 0.778 | S | S | * | * | | | trans | -60.8 | 97.2 | 171.1 | -174.3 | -179.2 | -66.7 | 162.5 | -0.6 | 105.3 | K55 T59 | K55-R57 PolarHBondContact O-N 3.11Å; K55-R57 VanDerWaalsContact O-N 3.11Å; R57-T59 PolarHBondContact O-N 3.04Å |
| 58 | T | 59.9 | Low | 66.5 | Low | 126 Ų | 126 | 140.1 Ų | 140.1 | 77% | 0.773 | 78% | 0.779 | S | S | * | * | | | trans | -66.8 | 104.5 | 171.8 | 49.9 | 0 | 0 | 0 | 0 | 105.9 | G56 D60 | G56-T58 VanDerWaalsContact C-N 3.25Å; G56-T58 PolarHBondContact O-N 2.76Å; T58-D60 PolarHBondContact O-N 2.85Å |
| 59 | T | 62.3 | Low | 66 | Low | 118 Ų | 118 | 143 Ų | 143 | 72% | 0.724 | 78% | 0.78 | S | S | * | * | | | trans | -74.1 | 14.5 | 177 | 35.8 | 0 | 0 | 0 | 0 | 113.3 | R57 | R57-T59 PolarHBondContact O-N 3.04Š|
| 60 | D | 66.2 | Low | 65.4 | Low | 146 Ų | 146 | 138 Ų | 138 | 78% | 0.781 | 78% | 0.782 | S | S | * | * | | | trans | -131.5 | 100.3 | -174.2 | -65.9 | -54.7 | 0 | 0 | 0 | 110.7 | T58 | T58-D60 PolarHBondContact O-N 2.85Š|
| 61 | G | 63.3 | Low | 64.9 | Low | 72 Ų | 72 | 136.4 Ų | 136.4 | 74% | 0.742 | 78% | 0.782 | S | S | * | * | | | trans | 169.8 | 58 | 178.7 | 0 | 0 | 0 | 0 | 0 | 112.3 | L63 | G61-L63 PolarHBondContact O-N 3.31Š|
| 62 | S | 65 | Low | 64.3 | Low | 96 Ų | 96 | 142 Ų | 142 | 67% | 0.671 | 79% | 0.788 | S | S | * | * | | | trans | -17.2 | 114.5 | 170.2 | -170.3 | 0 | 0 | 0 | 0 | 115 | Q64 | S62-Q64 PolarHBondContact O-N 3.26Å; S62-Q64 VanDerWaalsContact OG-CG 3.3Å; S62-Q64 WeakPolarHBondContact OG-CG 3.3Å |
| 63 | L | 65.6 | Low | 64 | Low | 170 Ų | 170 | 138.1 Ų | 138.1 | 89% | 0.89 | 78% | 0.784 | S | S | * | * | | | trans | -68.4 | 80.8 | 164.2 | -82.6 | 167.1 | 0 | 0 | 0 | 108.9 | G61 S65 | G61-L63 PolarHBondContact O-N 3.31Å; L63-S65 PolarHBondContact O-N 2.87Å |
| 64 | Q | 64.3 | Low | 63.5 | Low | 157 Ų | 157 | 141 Ų | 141 | 73% | 0.734 | 79% | 0.788 | S | S | * | * | | | trans | -88.1 | 83.3 | 163.9 | -65.8 | -124.1 | -63.3 | 0 | 0 | 108.2 | S62 T66 | S62-Q64 PolarHBondContact O-N 3.26Å; S62-Q64 VanDerWaalsContact OG-CG 3.3Å; S62-Q64 WeakPolarHBondContact OG-CG 3.3Å; Q64-T66 VanDerWaalsContact C-N 3.27Å; Q64-T66 PolarHBondContact O-N 3Å |
| 65 | S | 61 | Low | 63.6 | Low | 106 Ų | 106 | 140.5 Ų | 140.5 | 74% | 0.741 | 79% | 0.785 | S | S | * | * | | | trans | -74.7 | 83.4 | 166.4 | -61.7 | 0 | 0 | 0 | 0 | 108.9 | L63 S67 | L63-S65 PolarHBondContact O-N 2.87Å; S65-S67 PolarHBondContact O-N 3.18Å |
| 66 | T | 58.5 | Low | 63.5 | Low | 120 Ų | 120 | 134.4 Ų | 134.4 | 74% | 0.736 | 78% | 0.777 | S | S | * | * | | | trans | -74.6 | 102.1 | 159.3 | 51.7 | 0 | 0 | 0 | 0 | 106.9 | Q64 S68 | Q64-T66 VanDerWaalsContact C-N 3.27Å; Q64-T66 PolarHBondContact O-N 3Å; T66-S68 VanDerWaalsContact C-N 3.27Å; T66-S68 PolarHBondContact O-N 2.86Å |
| 67 | S | 60.7 | Low | 63.7 | Low | 114 Ų | 114 | 140.2 Ų | 140.2 | 80% | 0.797 | 79% | 0.785 | S | S | * | * | | | trans | -64.6 | 89.8 | 169.7 | 51.6 | 0 | 0 | 0 | 0 | 108.8 | S65 E69 | S65-S67 PolarHBondContact O-N 3.18Å; S67-E69 PolarHBondContact O-N 3.33Å |
| 68 | S | 60.8 | Low | 63.9 | Low | 108 Ų | 108 | 137 Ų | 137 | 76% | 0.755 | 79% | 0.785 | S | S | * | * | | | trans | -80 | 98.7 | 159.9 | 63.4 | 0 | 0 | 0 | 0 | 107.4 | T66 | T66-S68 VanDerWaalsContact C-N 3.27Å; T66-S68 PolarHBondContact O-N 2.86Å |
| 69 | E | 63.8 | Low | 64.5 | Low | 193 Ų | 193 | 141.7 Ų | 141.7 | 90% | 0.902 | 79% | 0.788 | S | S | * | * | | | trans | -44.7 | 139.9 | 158.9 | -64.9 | -175.7 | 134.1 | 0 | 0 | 110.2 | S67 | S67-E69 PolarHBondContact O-N 3.33Š|
| 70 | G | 61.7 | Low | 64.8 | Low | 66 Ų | 66 | 143.4 Ų | 143.4 | 68% | 0.68 | 79% | 0.793 | S | S | * | * | | | trans | 151.4 | 103.6 | 165.4 | 0 | 0 | 0 | 0 | 0 | 115.7 | | |
| 71 | S | 63.5 | Low | 65 | Low | 114 Ų | 114 | 145.1 Ų | 145.1 | 80% | 0.797 | 80% | 0.797 | S | S | * | * | | | trans | 71 | 83.1 | 140.8 | -54.1 | 0 | 0 | 0 | 0 | 118 | | |
| 72 | R | 65.2 | Low | 65.2 | Low | 234 Ų | 234 | 151 Ų | 151 | 88% | 0.883 | 80% | 0.802 | S | S | * | * | | | trans | -124.3 | 85.3 | 141.2 | -67.9 | -172.4 | -179.6 | 122.9 | 0.7 | 108.7 | R74 | R72-R74 PolarHBondContact O-N 3.33Š|
| 73 | L | 66.8 | Low | 65.4 | Low | 154 Ų | 154 | 156.3 Ų | 156.3 | 81% | 0.806 | 81% | 0.813 | S | S | * | * | | | trans | -52.8 | 110.4 | 166 | -71.9 | 163.9 | 0 | 0 | 0 | 107.7 | T75 | L73-T75 PolarHBondContact O-N 3.21Å; L73-T75 VanDerWaalsContact O-N 3.11Å |
| 74 | R | 64.9 | Low | 65.1 | Low | 237 Ų | 237 | 160.7 Ų | 160.7 | 89% | 0.894 | 83% | 0.829 | S | S | * | * | | | trans | -82.5 | 74.8 | 166.4 | -73.7 | -172 | -73.2 | -94 | -0.1 | 107.9 | R72 G76 | R72-R74 PolarHBondContact O-N 3.33Å; R74-G76 PolarHBondContact O-N 3.03Å |
| 75 | T | 68.4 | Low | 65.1 | Low | 131 Ų | 131 | 160.9 Ų | 160.9 | 80% | 0.804 | 83% | 0.834 | S | S | * | * | | | trans | -75.6 | 101.3 | 161.2 | 51.3 | 0 | 0 | 0 | 0 | 106.8 | L73 | L73-T75 PolarHBondContact O-N 3.21Å; L73-T75 VanDerWaalsContact O-N 3.11Å |
| 76 | G | 67.4 | Low | 65.3 | Low | 68 Ų | 68 | 163.8 Ų | 163.8 | 70% | 0.701 | 84% | 0.838 | S | S | * | * | | | trans | -172.5 | 56.8 | -173.2 | 0 | 0 | 0 | 0 | 0 | 112.9 | R74 | R74-G76 PolarHBondContact O-N 3.03Š|
| 77 | K | 65.9 | Low | 65.7 | Low | 185 Ų | 185 | 166.2 Ų | 166.2 | 80% | 0.804 | 84% | 0.844 | S | S | * | * | | | trans | -154.8 | 77.5 | 150.9 | -161.3 | 153.2 | -173.6 | 164.8 | 0 | 108.5 | R79 | K77-R79 PolarHBondContact O-N 2.76Š|
| 78 | D | 67.3 | Low | 66 | Low | 163 Ų | 163 | 169.3 Ų | 169.3 | 87% | 0.872 | 85% | 0.847 | S | S | * | * | | | trans | -56.4 | 108.3 | 164.7 | -64.2 | -51.5 | 0 | 0 | 0 | 107.2 | N80 | D78-N80 PolarHBondContact O-N 3.11Š|
| 79 | R | 72.4 | Confident | 66.3 | Low | 223 Ų | 223 | 173.1 Ų | 173.1 | 84% | 0.842 | 85% | 0.853 | S | S | * | * | | | trans | -71.6 | 126.7 | -179.3 | -72.1 | 179.7 | -75.3 | 158.5 | -1.7 | 107.4 | K77 Q81 | K77-R79 PolarHBondContact O-N 2.76Å; R79-Q81 PolarHBondContact O-N 2.82Å; R79-Q81 VanDerWaalsContact O-N 3.11Å |
| 80 | N | 69.3 | Low | 66.5 | Low | 155 Ų | 155 | 171.8 Ų | 171.8 | 83% | 0.829 | 85% | 0.849 | S | S | * | * | | | trans | -47.9 | 111.9 | 174 | -172.9 | -33.6 | 0 | 0 | 0 | 110.1 | D78 K82 | D78-N80 PolarHBondContact O-N 3.11Å; N80-K82 PolarHBondContact O-N 2.79Å; N80-K82 VanDerWaalsContact O-N 3.13Å |
| 81 | Q | 68.9 | Low | 66.8 | Low | 182 Ų | 182 | 179.4 Ų | 179.4 | 85% | 0.85 | 86% | 0.861 | S | S | * | * | | | trans | -73.5 | 100.7 | 169.2 | -68.4 | -174.1 | 1.9 | 0 | 0 | 107.2 | R79 K83 | R79-Q81 PolarHBondContact O-N 2.82Å; R79-Q81 VanDerWaalsContact O-N 3.11Å; Q81-K83 PolarHBondContact O-N 2.99Å |
| 82 | K | 68.3 | Low | 67.1 | Low | 196 Ų | 196 | 184.4 Ų | 184.4 | 85% | 0.852 | 87% | 0.866 | S | S | * | * | | | trans | -61.6 | 112.2 | 165.3 | -159.8 | -176.7 | -174.5 | -169.6 | 0 | 105.9 | N80 E84 | N80-K82 PolarHBondContact O-N 2.79Å; N80-K82 VanDerWaalsContact O-N 3.13Å; K82-E84 PolarHBondContact O-N 3.18Å |
| 83 | K | 69.4 | Low | 67.2 | Low | 206 Ų | 206 | 180.3 Ų | 180.3 | 90% | 0.896 | 87% | 0.865 | S | S | * | * | | | trans | -51.3 | 122.5 | 172.5 | -77.7 | -177 | 172.5 | -175.6 | 0 | 108.6 | Q81 | Q81-K83 PolarHBondContact O-N 2.99Š|
| 84 | E | 58 | Low | 67.3 | Low | 263 Ų | 263 | 182.6 Ų | 182.6 | 100% | 1.229 | 87% | 0.87 | S | S | * | * | | | trans | -103.8 | 0 | 151 | -170.1 | 174.5 | -176.1 | 0 | 0 | 107 | K82 | K82-E84 PolarHBondContact O-N 3.18Š|