| 1 | M | 50.7 | Low | 62.9 | Low | 184 Ų | 184 | 116.8 Ų | 116.8 | 91% | 0.906 | 55% | 0.553 | S | S | * | * | | | | 0 | 72.6 | 0 | -158.3 | 173 | 84.9 | 0 | 0 | 109.4 | H4 | M1-H4 PolarHBondContact SD-ND1 3.49Å; M1-H4 WeakPolarHBondContact CE-ND1 3.22Å |
| 2 | L | 58.8 | Low | 63 | Low | 127 Ų | 127 | 113.2 Ų | 113.2 | 67% | 0.665 | 54% | 0.535 | S | S | * | . | | | trans | -100.2 | -13.3 | -174.8 | -72.6 | 166.5 | 0 | 0 | 0 | 113.6 | H6 | L2-H6 PolarHBondContact O-ND1 3.35Å; L2-H6 PolarHBondContact O-N 2.77Å; L2-H6 VanDerWaalsContact O-ND1 3.16Å |
| 3 | L | 59.3 | Low | 63 | Low | 144 Ų | 144 | 115.4 Ų | 115.4 | 75% | 0.754 | 55% | 0.55 | S | S | * | . | H | α-helix | trans | -66.5 | -40.3 | 178.7 | -119 | 99 | 0 | 0 | 0 | 111.5 | L5 H6 Q7 | L3-L5 VanDerWaalsContact C-N 3.33Å; L3-L5 PolarHBondContact O-N 2.6Å; L3-H6 PolarHBondContact O-N 3.48Å; L3-Q7 PolarHBondContact O-N 3Å; L3-Q7 VanDerWaalsContact O-N 3.11Å |
| 4 | H | 60.8 | Low | 63.1 | Low | 98 Ų | 98 | 123.6 Ų | 123.6 | 45% | 0.454 | 57% | 0.573 | S | S | . | * | H | α-helix | trans | -59.6 | -43.8 | 178.6 | -64.2 | 164.8 | 0 | 0 | 0 | 111.2 | M1 H6 Q7 H8 | M1-H4 PolarHBondContact SD-ND1 3.49Å; M1-H4 WeakPolarHBondContact CE-ND1 3.22Å; H4-H6 PolarHBondContact O-N 3.39Å; H4-Q7 PolarHBondContact O-N 3.47Å; H4-H8 PolarHBondContact O-N 3.46Å; H4-H8 WeakPolarHBondContact O-CB 3.28Å |
| 5 | L | 65.2 | Low | 62.9 | Low | 89 Ų | 89 | 123.9 Ų | 123.9 | 47% | 0.466 | 57% | 0.574 | S | S | . | * | H | α-helix | trans | -67.1 | -36.5 | 179.7 | -65.1 | 178.7 | 0 | 0 | 0 | 114 | L3 H8 K9 | L3-L5 VanDerWaalsContact C-N 3.33Å; L3-L5 PolarHBondContact O-N 2.6Å; L5-H8 PolarHBondContact O-N 3.42Å; L5-K9 WeakPolarHBondContact O-CG 3.3Å; L5-K9 PolarHBondContact O-N 3.18Å |
| 6 | H | 65.6 | Low | 62.6 | Low | 133 Ų | 133 | 125.1 Ų | 125.1 | 62% | 0.616 | 59% | 0.587 | S | S | * | * | H | α-helix | trans | -70.7 | -40.4 | 177.6 | -82 | 95.4 | 0 | 0 | 0 | 112.2 | L2 L3 H4 H8 | L2-H6 PolarHBondContact O-ND1 3.35Å; L2-H6 PolarHBondContact O-N 2.77Å; L2-H6 VanDerWaalsContact O-ND1 3.16Å; L3-H6 PolarHBondContact O-N 3.48Å; H4-H6 PolarHBondContact O-N 3.39Å; H6-H8 VanDerWaalsContact C-N 3.34Å |
| 7 | Q | 66 | Low | 62.4 | Low | 110 Ų | 110 | 122.9 Ų | 122.9 | 51% | 0.514 | 59% | 0.588 | S | S | . | * | H | α-helix | trans | -65.5 | -42.5 | 173.1 | -177.6 | 173.2 | -4.7 | 0 | 0 | 110.9 | L3 H4 R10 | L3-Q7 PolarHBondContact O-N 3Å; L3-Q7 VanDerWaalsContact O-N 3.11Å; H4-Q7 PolarHBondContact O-N 3.47Å; Q7-R10 WeakPolarHBondContact O-CB 3.46Å; Q7-R10 PolarHBondContact O-N 3.46Å |
| 8 | H | 68.8 | Low | 62.1 | Low | 17 Ų | 17 | 127.1 Ų | 127.1 | 8% | 0.079 | 60% | 0.599 | C | S | . | * | H | α-helix | trans | -60.6 | -44.9 | 178.5 | 176.7 | 106.3 | 0 | 0 | 0 | 112.9 | H4 L5 H6 R10 I11 H12 C20 E22 C23 | H4-H8 PolarHBondContact O-N 3.46Å; H4-H8 WeakPolarHBondContact O-CB 3.28Å; L5-H8 PolarHBondContact O-N 3.42Å; H6-H8 VanDerWaalsContact C-N 3.34Å; H8-R10 PolarHBondContact O-N 2.88Å; H8-I11 WeakPolarHBondContact O-CB 3.37Å; H8-I11 PolarHBondContact O-N 3.24Å; H8-H12 AromaticContact CD2-CD2 3.67Å; H8-H12 AromaticContact CD2-NE2 3.51Å; H8-H12 AromaticContact CE1-NE2 3.74Å; H8-H12 AromaticContact NE2-CD2 3.63Å; H8-H12 AromaticContact NE2-NE2 2.96Å; H8-H12 PolarHBondContact NE2-NE2 3.48Å; H8-H12 PolarHBondContact O-CD2 3.25Å; H8-C20 PolarHBondContact CE1-SG 3.33Å; H8-E22 IonicContact CE1-OE2 3.48Å; H8-E22 PolarHBondContact ND1-OE2 2.96Å; H8-E22 IonicContact ND1-OE2 2.81Å; H8-E22 IonicContact CG-OE2 3.9Å; H8-E22 PolarHBondContact CE1-OE2 3.37Å; H8-C23 PolarHBondContact CE1-SG 2.81Å; H8-C23 PolarHBondContact NE2-SG 2.85Å |
| 9 | K | 64.8 | Low | 62 | Low | 137 Ų | 137 | 126.8 Ų | 126.8 | 60% | 0.596 | 60% | 0.597 | S | S | * | * | H | α-helix | trans | -59.1 | -29.2 | 175.6 | -78.5 | -178.8 | 179.5 | -174.9 | 0 | 113.8 | L5 I11 I13 | L5-K9 WeakPolarHBondContact O-CG 3.3Å; L5-K9 PolarHBondContact O-N 3.18Å; K9-I11 VanDerWaalsContact C-N 3.33Å; K9-I13 WeakPolarHBondContact O-CG1 3.39Å; K9-I13 PolarHBondContact O-N 3.49Å |
| 10 | R | 66.4 | Low | 62.3 | Low | 168 Ų | 168 | 122 Ų | 122 | 63% | 0.634 | 58% | 0.578 | S | S | * | * | H | α-helix | trans | -72.1 | -28.3 | 176.7 | -67.7 | -172.8 | -66.9 | 178.5 | -1.5 | 112.8 | Q7 H8 I13 R14 | Q7-R10 WeakPolarHBondContact O-CB 3.46Å; Q7-R10 PolarHBondContact O-N 3.46Å; H8-R10 PolarHBondContact O-N 2.88Å; R10-I13 PolarHBondContact O-N 3.36Å; R10-R14 PolarHBondContact O-N 3.44Å |
| 11 | I | 65.9 | Low | 62.5 | Low | 78 Ų | 78 | 124.1 Ų | 124.1 | 40% | 0.4 | 59% | 0.587 | S | S | . | * | H | α-helix | trans | -64.1 | -47 | 176.1 | -59.3 | 174.2 | 0 | 0 | 0 | 108.6 | H8 K9 I13 R14 E15 | H8-I11 WeakPolarHBondContact O-CB 3.37Å; H8-I11 PolarHBondContact O-N 3.24Å; K9-I11 VanDerWaalsContact C-N 3.33Å; I11-I13 VanDerWaalsContact C-N 3.32Å; I11-I13 PolarHBondContact O-N 3.14Å; I11-R14 PolarHBondContact O-N 3.46Å; I11-R14 VanDerWaalsContact O-N 3.14Å; I11-E15 PolarHBondContact O-N 3.47Å; I11-E15 WeakPolarHBondContact O-CB 2.99Å; I11-E15 VanDerWaalsContact O-CB 3.3Å; I11-E15 HydrophobicContact CG2-CG 4.1Å; I11-E15 HydrophobicContact CG2-CB 4.37Å |
| 12 | H | 63.3 | Low | 63.3 | Low | 73 Ų | 73 | 121.8 Ų | 121.8 | 34% | 0.338 | 57% | 0.574 | S | S | . | * | H | α-helix | trans | -59.8 | -35.4 | 177.3 | -68.6 | -73.3 | 0 | 0 | 0 | 114.7 | H8 R14 C23 | H8-H12 AromaticContact CD2-CD2 3.67Å; H8-H12 AromaticContact CD2-NE2 3.51Å; H8-H12 AromaticContact CE1-NE2 3.74Å; H8-H12 AromaticContact NE2-CD2 3.63Å; H8-H12 AromaticContact NE2-NE2 2.96Å; H8-H12 PolarHBondContact NE2-NE2 3.48Å; H8-H12 PolarHBondContact O-CD2 3.25Å; H12-R14 VanDerWaalsContact C-N 3.31Å; H12-R14 PolarHBondContact O-N 3.28Å; H12-C23 PolarHBondContact NE2-SG 3.43Å |
| 13 | I | 64 | Low | 63.9 | Low | 142 Ų | 142 | 118.4 Ų | 118.4 | 73% | 0.728 | 56% | 0.561 | S | S | * | * | H | α-helix | trans | -72.3 | -28 | -179.5 | -64.5 | 166.6 | 0 | 0 | 0 | 111.5 | K9 R10 I11 | K9-I13 WeakPolarHBondContact O-CG1 3.39Å; K9-I13 PolarHBondContact O-N 3.49Å; R10-I13 PolarHBondContact O-N 3.36Å; I11-I13 VanDerWaalsContact C-N 3.32Å; I11-I13 PolarHBondContact O-N 3.14Å |
| 14 | R | 63.8 | Low | 64 | Low | 230 Ų | 230 | 116.4 Ų | 116.4 | 87% | 0.868 | 55% | 0.551 | S | S | * | * | H | α-helix | trans | -95.7 | -35.3 | -180 | -165.8 | -179.9 | -171.3 | -165.7 | 1.8 | 112.6 | R10 I11 H12 N16 | R10-R14 PolarHBondContact O-N 3.44Å; I11-R14 PolarHBondContact O-N 3.46Å; I11-R14 VanDerWaalsContact O-N 3.14Å; H12-R14 VanDerWaalsContact C-N 3.31Å; H12-R14 PolarHBondContact O-N 3.28Å; R14-N16 PolarHBondContact O-N 2.77Å |
| 15 | E | 60.3 | Low | 63.8 | Low | 128 Ų | 128 | 120.4 Ų | 120.4 | 60% | 0.598 | 57% | 0.567 | S | S | * | * | S | Bend | trans | -101.8 | 65.2 | -178.3 | -61.3 | -132.2 | 131 | 0 | 0 | 110.1 | I11 S17 | I11-E15 PolarHBondContact O-N 3.47Å; I11-E15 WeakPolarHBondContact O-CB 2.99Å; I11-E15 VanDerWaalsContact O-CB 3.3Å; I11-E15 HydrophobicContact CG2-CG 4.1Å; I11-E15 HydrophobicContact CG2-CB 4.37Å; E15-S17 PolarHBondContact O-N 3.2Å |
| 16 | N | 58.3 | Low | 63.2 | Low | 144 Ų | 144 | 122 Ų | 122 | 77% | 0.77 | 58% | 0.579 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -64.6 | 16.6 | -167.9 | -158.6 | 35 | 0 | 0 | 0 | 116.3 | R14 | R14-N16 PolarHBondContact O-N 2.77Š|
| 17 | S | 58.1 | Low | 62.5 | Low | 88 Ų | 88 | 123.6 Ų | 123.6 | 62% | 0.615 | 59% | 0.585 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -169.3 | 11.4 | -178.6 | 54.1 | 0 | 0 | 0 | 0 | 119.3 | E15 | E15-S17 PolarHBondContact O-N 3.2Š|
| 18 | Y | 58 | Low | 61.5 | Low | 197 Ų | 197 | 131 Ų | 131 | 77% | 0.773 | 62% | 0.615 | S | S | * | * | S | Bend | trans | -133.4 | 94.8 | 179.2 | -89.3 | -87.4 | 0 | 0 | 0 | 112.8 | C20 | Y18-C20 PolarHBondContact O-N 3.38Š|
| 19 | Q | 59.2 | Low | 61.2 | Low | 123 Ų | 123 | 136.7 Ų | 136.7 | 58% | 0.575 | 64% | 0.642 | S | S | * | * | | | trans | 25.9 | 94.3 | 154.8 | -162.2 | 176.6 | -18.3 | 0 | 0 | 115.7 | E21 D24 F27 | Q19-E21 PolarHBondContact O-N 3.19Å; Q19-D24 PolarHBondContact NE2-OD1 3.04Å; Q19-F27 HydrophobicContact CG-CD2 4.44Å; Q19-F27 HydrophobicContact CB-CE2 4.5Å |
| 20 | C | 69.6 | Low | 61 | Low | 30 Ų | 30 | 136.6 Ų | 136.6 | 20% | 0.203 | 65% | 0.645 | C | S | . | * | | | trans | -75.3 | 118.5 | 169.4 | 172.4 | 0 | 0 | 0 | 0 | 109.3 | H8 Y18 E22 C23 D24 | H8-C20 PolarHBondContact CE1-SG 3.33Å; Y18-C20 PolarHBondContact O-N 3.38Å; C20-E22 PolarHBondContact O-N 3.47Å; C20-C23 HydrophobicContact CB-CB 3.87Å; C20-C23 CarbonylContact O-C 3.09Å; C20-C23 VanDerWaalsContact O-CA 3.28Å; C20-C23 WeakPolarHBondContact O-CA 3.21Å; C20-C23 PolarHBondContact O-N 2.93Å; C20-C23 PolarHBondContact SG-N 3.49Å; C20-D24 PolarHBondContact O-N 3.16Å |
| 21 | E | 66.4 | Low | 60.7 | Low | 166 Ų | 166 | 134.9 Ų | 134.9 | 78% | 0.776 | 65% | 0.645 | S | S | * | * | G | 310 helix | trans | -60 | -27.2 | 178.3 | -61 | 178.1 | 137.2 | 0 | 0 | 112.5 | Q19 D24 | Q19-E21 PolarHBondContact O-N 3.19Å; E21-D24 VanDerWaalsContact O-CB 3.22Å; E21-D24 WeakPolarHBondContact O-CB 3.46Å; E21-D24 VanDerWaalsContact O-CG 3.25Å; E21-D24 PolarHBondContact O-N 3.41Å |
| 22 | E | 67.1 | Low | 60.4 | Low | 135 Ų | 135 | 138.2 Ų | 138.2 | 63% | 0.631 | 66% | 0.66 | S | S | * | * | G | 310 helix | trans | -79.8 | -24.6 | 173 | -170.4 | -179.1 | -167.6 | 0 | 0 | 112 | H8 C20 D24 | H8-E22 IonicContact CE1-OE2 3.48Å; H8-E22 PolarHBondContact ND1-OE2 2.96Å; H8-E22 IonicContact ND1-OE2 2.81Å; H8-E22 IonicContact CG-OE2 3.9Å; H8-E22 PolarHBondContact CE1-OE2 3.37Å; C20-E22 PolarHBondContact O-N 3.47Å; E22-D24 VanDerWaalsContact C-N 3.3Å |
| 23 | C | 71.8 | Confident | 60.2 | Low | 57 Ų | 57 | 142.3 Ų | 142.3 | 39% | 0.385 | 68% | 0.68 | S | S | . | * | G | 310 helix | trans | -94.1 | 30.6 | 167.6 | -71.1 | 0 | 0 | 0 | 0 | 111.7 | H8 H12 C20 K25 | H8-C23 PolarHBondContact CE1-SG 2.81Å; H8-C23 PolarHBondContact NE2-SG 2.85Å; H12-C23 PolarHBondContact NE2-SG 3.43Å; C20-C23 HydrophobicContact CB-CB 3.87Å; C20-C23 CarbonylContact O-C 3.09Å; C20-C23 VanDerWaalsContact O-CA 3.28Å; C20-C23 WeakPolarHBondContact O-CA 3.21Å; C20-C23 PolarHBondContact O-N 2.93Å; C20-C23 PolarHBondContact SG-N 3.49Å; C23-K25 PolarHBondContact O-N 3.45Å |
| 24 | D | 61.4 | Low | 59.9 | Low | 102 Ų | 102 | 142.3 Ų | 142.3 | 55% | 0.545 | 68% | 0.677 | S | S | . | * | | | trans | -61.7 | 58.6 | 175.1 | -97.5 | -29.1 | 0 | 0 | 0 | 112.6 | Q19 C20 E21 E22 | Q19-D24 PolarHBondContact NE2-OD1 3.04Å; C20-D24 PolarHBondContact O-N 3.16Å; E21-D24 VanDerWaalsContact O-CB 3.22Å; E21-D24 WeakPolarHBondContact O-CB 3.46Å; E21-D24 VanDerWaalsContact O-CG 3.25Å; E21-D24 PolarHBondContact O-N 3.41Å; E22-D24 VanDerWaalsContact C-N 3.3Å |
| 25 | K | 55.8 | Low | 59.6 | Low | 182 Ų | 182 | 136.1 Ų | 136.1 | 79% | 0.791 | 66% | 0.663 | S | S | * | * | S | Bend | trans | -141.1 | 83.4 | 174.8 | -72 | -169.2 | -179.1 | -179.2 | 0 | 105.9 | C23 | C23-K25 PolarHBondContact O-N 3.45Š|
| 26 | V | 53.7 | Low | 59.6 | Low | 121 Ų | 121 | 136.7 Ų | 136.7 | 73% | 0.733 | 67% | 0.668 | S | S | * | * | | | trans | 80.2 | 77.3 | 143.2 | -154.3 | 0 | 0 | 0 | 0 | 114.4 | K28 | V26-K28 HydrophobicContact CG1-CB 4.19Å; V26-K28 PolarHBondContact O-N 3.11Å |
| 27 | F | 49.8 | Very low | 59.7 | Low | 167 Ų | 167 | 136.1 Ų | 136.1 | 73% | 0.732 | 66% | 0.659 | S | S | * | * | | | trans | -79.4 | 98.2 | 134.3 | -77.9 | -82.4 | 0 | 0 | 0 | 107.8 | Q19 | Q19-F27 HydrophobicContact CG-CD2 4.44Å; Q19-F27 HydrophobicContact CB-CE2 4.5Å |
| 28 | K | 45.6 | Very low | 59.9 | Low | 265 Ų | 265 | 140.5 Ų | 140.5 | 100% | 1.152 | 66% | 0.663 | S | S | * | * | | | trans | -123.5 | 0 | 142.5 | -102.7 | -166.6 | 179.3 | -178.8 | 0 | 106.9 | V26 | V26-K28 HydrophobicContact CG1-CB 4.19Å; V26-K28 PolarHBondContact O-N 3.11Å |