| 1 | M | 41.5 | Very low | 51.1 | Low | 250 Ų | 250 | 138.3 Ų | 138.3 | 100% | 1.232 | 80% | 0.799 | S | S | * | * | | | | 0 | 107.3 | 0 | -80.6 | 170.4 | 170.7 | 0 | 0 | 108.4 | | |
| 2 | M | 38.8 | Very low | 52.7 | Low | 199 Ų | 199 | 141 Ų | 141 | 98% | 0.98 | 79% | 0.786 | S | S | * | * | | | trans | -94.8 | 118.6 | 171.6 | -76 | -177.1 | -171.9 | 0 | 0 | 108.5 | | |
| 3 | M | 41.8 | Very low | 54 | Low | 189 Ų | 189 | 137.8 Ų | 137.8 | 93% | 0.931 | 77% | 0.767 | S | S | * | * | | | trans | -78.4 | 117.5 | 173.4 | -110.9 | 155.2 | -177 | 0 | 0 | 108.8 | C5 | M3-C5 PolarHBondContact O-N 3.27Š|
| 4 | A | 46.3 | Very low | 55.3 | Low | 96 Ų | 96 | 131.7 Ų | 131.7 | 79% | 0.793 | 74% | 0.742 | S | S | * | * | | | trans | -70.4 | 115.1 | 169.8 | 0 | 0 | 0 | 0 | 0 | 109 | R6 | A4-R6 PolarHBondContact O-N 3.3Š|
| 5 | C | 51.8 | Low | 56.7 | Low | 110 Ų | 110 | 132.2 Ų | 132.2 | 74% | 0.743 | 73% | 0.734 | S | S | * | * | | | trans | -61 | 116.4 | 167.3 | -67 | 0 | 0 | 0 | 0 | 108.2 | M3 T7 | M3-C5 PolarHBondContact O-N 3.27Å; C5-T7 PolarHBondContact O-N 2.94Å; C5-T7 PolarHBondContact O-OG1 2.81Å |
| 6 | R | 48.9 | Very low | 57.9 | Low | 250 Ų | 250 | 128.3 Ų | 128.3 | 94% | 0.943 | 71% | 0.708 | S | S | * | * | | | trans | -66.3 | 78.3 | 165.8 | -84.6 | -176 | 172.3 | -170.8 | -1.5 | 108.8 | A4 G8 | A4-R6 PolarHBondContact O-N 3.3Å; R6-G8 PolarHBondContact O-N 3.42Å; R6-G8 VanDerWaalsContact O-N 3.12Å |
| 7 | T | 52.8 | Low | 59.1 | Low | 142 Ų | 142 | 130 Ų | 130 | 87% | 0.871 | 70% | 0.702 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -66.7 | 100.3 | 166.4 | 21.9 | 0 | 0 | 0 | 0 | 108.2 | C5 | C5-T7 PolarHBondContact O-N 2.94Å; C5-T7 PolarHBondContact O-OG1 2.81Å |
| 8 | G | 54.9 | Low | 60 | Low | 65 Ų | 65 | 129.4 Ų | 129.4 | 67% | 0.67 | 69% | 0.694 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 171.1 | -23.6 | 173.4 | 0 | 0 | 0 | 0 | 0 | 116.2 | R6 | R6-G8 PolarHBondContact O-N 3.42Å; R6-G8 VanDerWaalsContact O-N 3.12Å |
| 9 | G | 56.6 | Low | 60.8 | Low | 40 Ų | 40 | 131.2 Ų | 131.2 | 41% | 0.412 | 69% | 0.689 | S | S | . | * | S | Bend | trans | -81.3 | -51.6 | -179 | 0 | 0 | 0 | 0 | 0 | 114 | I11 R12 D13 | G9-I11 VanDerWaalsContact C-N 3.33Å; G9-I11 PolarHBondContact O-N 3Å; G9-I11 VanDerWaalsContact O-N 3.16Å; G9-R12 PolarHBondContact O-N 2.56Å; G9-D13 PolarHBondContact O-N 3.46Å |
| 10 | G | 62.5 | Low | 61.5 | Low | 55 Ų | 55 | 130.1 Ų | 130.1 | 57% | 0.567 | 68% | 0.681 | S | S | * | * | H | α-helix | trans | -67.3 | -23.2 | -165 | 0 | 0 | 0 | 0 | 0 | 116.6 | A14 | G10-A14 WeakPolarHBondContact O-CB 3.47Å; G10-A14 PolarHBondContact O-N 2.78Å; G10-A14 VanDerWaalsContact O-N 3.12Å |
| 11 | I | 65.7 | Low | 62 | Low | 125 Ų | 125 | 127.4 Ų | 127.4 | 64% | 0.641 | 66% | 0.664 | S | S | * | * | H | α-helix | trans | -73.1 | -41 | 177.5 | -65.6 | 171.2 | 0 | 0 | 0 | 110.3 | G9 A14 F15 | G9-I11 VanDerWaalsContact C-N 3.33Å; G9-I11 PolarHBondContact O-N 3Å; G9-I11 VanDerWaalsContact O-N 3.16Å; I11-A14 PolarHBondContact O-N 3.44Å; I11-F15 HydrophobicContact CG2-CD2 3.78Å; I11-F15 HydrophobicContact CG2-CE2 3.68Å; I11-F15 VanDerWaalsContact O-CD2 3.26Å; I11-F15 WeakPolarHBondContact O-CD2 3.09Å; I11-F15 PolarHBondContact O-N 3.47Å |
| 12 | R | 70.2 | Confident | 63.6 | Low | 171 Ų | 171 | 123.3 Ų | 123.3 | 65% | 0.645 | 63% | 0.634 | S | S | * | * | H | α-helix | trans | -65.3 | -45.2 | 178.7 | -178.3 | 175.9 | 171.4 | 175.5 | -2.9 | 110.6 | G9 A14 F15 E16 | G9-R12 PolarHBondContact O-N 2.56Å; R12-A14 VanDerWaalsContact C-N 3.26Å; R12-A14 PolarHBondContact O-N 2.97Å; R12-F15 PolarHBondContact O-N 3.33Å; R12-F15 VanDerWaalsContact O-N 3.15Å; R12-E16 HydrophobicContact CG-CG 4.49Å; R12-E16 IonicContact CZ-OE1 3.52Å; R12-E16 IonicContact NE-OE1 2.86Å; R12-E16 PolarHBondContact NE-OE1 3.04Å; R12-E16 IonicContact NH2-OE1 3.27Å; R12-E16 PolarHBondContact NH2-OE1 3.33Å; R12-E16 WeakPolarHBondContact O-CG 3.41Å; R12-E16 PolarHBondContact O-N 2.83Å |
| 13 | D | 70.6 | Confident | 65 | Low | 100 Ų | 100 | 117.7 Ų | 117.7 | 54% | 0.535 | 61% | 0.608 | S | S | . | * | H | α-helix | trans | -60.7 | -37.6 | 177.1 | -57.5 | -22.5 | 0 | 0 | 0 | 111.3 | G9 E16 W17 | G9-D13 PolarHBondContact O-N 3.46Å; D13-E16 PolarHBondContact O-N 3.31Å; D13-W17 WeakPolarHBondContact O-CB 3.36Å; D13-W17 PolarHBondContact O-N 2.77Å |
| 14 | A | 71.9 | Confident | 66.3 | Low | 52 Ų | 52 | 113.8 Ų | 113.8 | 43% | 0.43 | 59% | 0.588 | S | S | . | * | H | α-helix | trans | -66 | -40.2 | 175.6 | 0 | 0 | 0 | 0 | 0 | 112.8 | G10 I11 R12 Q18 | G10-A14 WeakPolarHBondContact O-CB 3.47Å; G10-A14 PolarHBondContact O-N 2.78Å; G10-A14 VanDerWaalsContact O-N 3.12Å; I11-A14 PolarHBondContact O-N 3.44Å; R12-A14 VanDerWaalsContact C-N 3.26Å; R12-A14 PolarHBondContact O-N 2.97Å; A14-Q18 WeakPolarHBondContact O-CB 3.36Å; A14-Q18 PolarHBondContact O-N 3.44Å |
| 15 | F | 75.8 | Confident | 67 | Low | 139 Ų | 139 | 116 Ų | 116 | 61% | 0.61 | 58% | 0.582 | S | S | * | * | H | α-helix | trans | -67.4 | -40.6 | 174.6 | -86.6 | -70.1 | 0 | 0 | 0 | 112.3 | I11 R12 Q18 R19 | I11-F15 HydrophobicContact CG2-CD2 3.78Å; I11-F15 HydrophobicContact CG2-CE2 3.68Å; I11-F15 VanDerWaalsContact O-CD2 3.26Å; I11-F15 WeakPolarHBondContact O-CD2 3.09Å; I11-F15 PolarHBondContact O-N 3.47Å; R12-F15 PolarHBondContact O-N 3.33Å; R12-F15 VanDerWaalsContact O-N 3.15Å; F15-Q18 PolarHBondContact O-N 3.18Å; F15-R19 WeakPolarHBondContact O-CB 3.47Å; F15-R19 PolarHBondContact O-N 3.46Å |
| 16 | E | 75.7 | Confident | 67.4 | Low | 70 Ų | 70 | 115.3 Ų | 115.3 | 33% | 0.327 | 57% | 0.571 | S | S | . | * | H | α-helix | trans | -64.2 | -44.3 | 176.7 | -72.4 | 179.7 | -174.5 | 0 | 0 | 110.5 | R12 D13 Q18 R19 E20 | R12-E16 HydrophobicContact CG-CG 4.49Å; R12-E16 IonicContact CZ-OE1 3.52Å; R12-E16 IonicContact NE-OE1 2.86Å; R12-E16 PolarHBondContact NE-OE1 3.04Å; R12-E16 IonicContact NH2-OE1 3.27Å; R12-E16 PolarHBondContact NH2-OE1 3.33Å; R12-E16 WeakPolarHBondContact O-CG 3.41Å; R12-E16 PolarHBondContact O-N 2.83Å; D13-E16 PolarHBondContact O-N 3.31Å; E16-Q18 PolarHBondContact O-N 2.99Å; E16-R19 WeakPolarHBondContact O-CB 3.3Å; E16-R19 PolarHBondContact O-N 2.96Å; E16-E20 WeakPolarHBondContact O-CG 3.4Å; E16-E20 PolarHBondContact O-N 2.99Å |
| 17 | W | 78.1 | Confident | 67.7 | Low | 157 Ų | 157 | 107.8 Ų | 107.8 | 60% | 0.595 | 56% | 0.557 | S | S | * | * | H | α-helix | trans | -59.4 | -44.6 | 172.8 | 177.6 | 83.6 | 0 | 0 | 0 | 112.8 | D13 R19 E20 K21 | D13-W17 WeakPolarHBondContact O-CB 3.36Å; D13-W17 PolarHBondContact O-N 2.77Å; W17-R19 VanDerWaalsContact C-N 3.3Å; W17-R19 PolarHBondContact O-N 3.46Å; W17-E20 PolarHBondContact O-N 2.7Å; W17-K21 HydrophobicContact CD2-CG 4.13Å; W17-K21 HydrophobicContact CE3-CG 4.44Å; W17-K21 HydrophobicContact CH2-CG 4.14Å; W17-K21 HydrophobicContact CZ2-CD 4.19Å; W17-K21 HydrophobicContact CZ2-CG 3.81Å; W17-K21 HydrophobicContact CZ3-CG 4.44Å; W17-K21 WeakPolarHBondContact O-CG 3.48Å; W17-K21 PolarHBondContact O-N 3.42Å |
| 18 | Q | 76.4 | Confident | 67.4 | Low | 120 Ų | 120 | 110.6 Ų | 110.6 | 56% | 0.561 | 56% | 0.557 | S | S | * | * | H | α-helix | trans | -64.7 | -36.9 | 178.6 | -171.8 | 177.6 | -11.5 | 0 | 0 | 111.6 | A14 F15 E16 K21 W22 | A14-Q18 WeakPolarHBondContact O-CB 3.36Å; A14-Q18 PolarHBondContact O-N 3.44Å; F15-Q18 PolarHBondContact O-N 3.18Å; E16-Q18 PolarHBondContact O-N 2.99Å; Q18-K21 PolarHBondContact O-N 3.47Å; Q18-W22 PolarHBondContact O-N 2.79Å |
| 19 | R | 74.9 | Confident | 66.9 | Low | 162 Ų | 162 | 110 Ų | 110 | 61% | 0.611 | 55% | 0.551 | S | S | * | * | H | α-helix | trans | -66.8 | -42.1 | 175.4 | -170.2 | -175.7 | 74.3 | -179 | 2.1 | 111.7 | F15 E16 W17 W22 N23 | F15-R19 WeakPolarHBondContact O-CB 3.47Å; F15-R19 PolarHBondContact O-N 3.46Å; E16-R19 WeakPolarHBondContact O-CB 3.3Å; E16-R19 PolarHBondContact O-N 2.96Å; W17-R19 VanDerWaalsContact C-N 3.3Å; W17-R19 PolarHBondContact O-N 3.46Å; R19-W22 PolarHBondContact O-N 3.19Å; R19-N23 PolarHBondContact O-N 3.43Å |
| 20 | E | 74.1 | Confident | 66.3 | Low | 110 Ų | 110 | 116.7 Ų | 116.7 | 51% | 0.514 | 57% | 0.572 | S | S | . | * | H | α-helix | trans | -61.5 | -45 | 174.9 | -75.1 | 176.1 | 176.2 | 0 | 0 | 111.1 | E16 W17 W22 N23 E24 | E16-E20 WeakPolarHBondContact O-CG 3.4Å; E16-E20 PolarHBondContact O-N 2.99Å; W17-E20 PolarHBondContact O-N 2.7Å; E20-W22 PolarHBondContact O-N 2.94Å; E20-N23 PolarHBondContact O-N 3.3Å; E20-E24 WeakPolarHBondContact O-CG 3.38Å; E20-E24 PolarHBondContact O-N 3.37Å |
| 21 | K | 73.2 | Confident | 65.2 | Low | 74 Ų | 74 | 119.4 Ų | 119.4 | 32% | 0.322 | 58% | 0.582 | S | S | . | * | H | α-helix | trans | -60.8 | -43.8 | 176.1 | -72.4 | -72 | 157 | -148.3 | 0 | 112.9 | W17 Q18 N23 E24 E25 | W17-K21 HydrophobicContact CD2-CG 4.13Å; W17-K21 HydrophobicContact CE3-CG 4.44Å; W17-K21 HydrophobicContact CH2-CG 4.14Å; W17-K21 HydrophobicContact CZ2-CD 4.19Å; W17-K21 HydrophobicContact CZ2-CG 3.81Å; W17-K21 HydrophobicContact CZ3-CG 4.44Å; W17-K21 WeakPolarHBondContact O-CG 3.48Å; W17-K21 PolarHBondContact O-N 3.42Å; Q18-K21 PolarHBondContact O-N 3.47Å; K21-N23 VanDerWaalsContact C-N 3.31Å; K21-N23 PolarHBondContact O-N 3.46Å; K21-E24 IonicContact NZ-OE1 4Å; K21-E24 IonicContact NZ-OE2 2.7Å; K21-E24 PolarHBondContact NZ-OE2 2.95Å; K21-E24 PolarHBondContact O-N 2.9Å; K21-E25 WeakPolarHBondContact O-CB 3.33Å; K21-E25 WeakPolarHBondContact O-CG 3.5Å; K21-E25 PolarHBondContact O-N 3.23Å |
| 22 | W | 73.6 | Confident | 64.3 | Low | 163 Ų | 163 | 119.8 Ų | 119.8 | 62% | 0.617 | 58% | 0.584 | S | S | * | * | H | α-helix | trans | -60 | -43.3 | 174.8 | -179.1 | -89.2 | 0 | 0 | 0 | 111.8 | Q18 R19 E20 E25 N26 | Q18-W22 PolarHBondContact O-N 2.79Å; R19-W22 PolarHBondContact O-N 3.19Å; E20-W22 PolarHBondContact O-N 2.94Å; W22-E25 PolarHBondContact O-N 3.43Å; W22-N26 VanDerWaalsContact CD2-ND2 3.33Å; W22-N26 PolarHBondContact NE1-ND2 3.27Å; W22-N26 VanDerWaalsContact NE1-ND2 3.19Å; W22-N26 WeakPolarHBondContact O-CB 3.44Å; W22-N26 PolarHBondContact O-N 2.95Å; W22-N26 PolarHBondContact O-ND2 2.86Å |
| 23 | N | 69.7 | Low | 63 | Low | 82 Ų | 82 | 119.6 Ų | 119.6 | 44% | 0.439 | 59% | 0.59 | S | S | . | * | H | α-helix | trans | -68.4 | -41.7 | 178.3 | -73.2 | -11.4 | 0 | 0 | 0 | 111.4 | R19 E20 K21 E25 N26 S27 | R19-N23 PolarHBondContact O-N 3.43Å; E20-N23 PolarHBondContact O-N 3.3Å; K21-N23 VanDerWaalsContact C-N 3.31Å; K21-N23 PolarHBondContact O-N 3.46Å; N23-E25 VanDerWaalsContact C-N 3.33Å; N23-E25 PolarHBondContact O-N 2.91Å; N23-N26 CarbonylContact O-C 3.53Å; N23-N26 PolarHBondContact O-N 2.95Å; N23-S27 WeakPolarHBondContact O-CA 3.49Å; N23-S27 WeakPolarHBondContact O-CB 3.37Å; N23-S27 PolarHBondContact O-N 2.76Å; N23-S27 PolarHBondContact O-OG 2.71Å |
| 24 | E | 67.6 | Low | 61.8 | Low | 107 Ų | 107 | 122.6 Ų | 122.6 | 50% | 0.5 | 60% | 0.601 | S | S | . | * | H | α-helix | trans | -58 | -44.8 | 174.5 | -74.7 | 174.8 | 176.5 | 0 | 0 | 111.7 | E20 K21 S27 | E20-E24 WeakPolarHBondContact O-CG 3.38Å; E20-E24 PolarHBondContact O-N 3.37Å; K21-E24 IonicContact NZ-OE1 4Å; K21-E24 IonicContact NZ-OE2 2.7Å; K21-E24 PolarHBondContact NZ-OE2 2.95Å; K21-E24 PolarHBondContact O-N 2.9Å; E24-S27 PolarHBondContact O-N 2.97Å |
| 25 | E | 62.5 | Low | 60.3 | Low | 143 Ų | 143 | 127.6 Ų | 127.6 | 67% | 0.668 | 62% | 0.62 | S | S | * | * | H | α-helix | trans | -69.6 | -32.4 | 179.6 | -71.7 | 175.7 | -179.9 | 0 | 0 | 112.9 | K21 W22 N23 | K21-E25 WeakPolarHBondContact O-CB 3.33Å; K21-E25 WeakPolarHBondContact O-CG 3.5Å; K21-E25 PolarHBondContact O-N 3.23Å; W22-E25 PolarHBondContact O-N 3.43Å; N23-E25 VanDerWaalsContact C-N 3.33Å; N23-E25 PolarHBondContact O-N 2.91Å |
| 26 | N | 58.6 | Low | 58.7 | Low | 94 Ų | 94 | 124.3 Ų | 124.3 | 50% | 0.503 | 63% | 0.626 | S | S | . | * | H | α-helix | trans | -95.1 | -2.7 | 177.9 | -69.7 | -79.9 | 0 | 0 | 0 | 113.9 | W22 N23 F28 | W22-N26 VanDerWaalsContact CD2-ND2 3.33Å; W22-N26 PolarHBondContact NE1-ND2 3.27Å; W22-N26 VanDerWaalsContact NE1-ND2 3.19Å; W22-N26 WeakPolarHBondContact O-CB 3.44Å; W22-N26 PolarHBondContact O-N 2.95Å; W22-N26 PolarHBondContact O-ND2 2.86Å; N23-N26 CarbonylContact O-C 3.53Å; N23-N26 PolarHBondContact O-N 2.95Å; N26-F28 VanDerWaalsContact C-N 3.33Å |
| 27 | S | 56.9 | Low | 57 | Low | 93 Ų | 93 | 128.4 Ų | 128.4 | 65% | 0.65 | 65% | 0.649 | S | S | * | * | S | Bend | trans | -90.8 | 5 | 176 | -61.3 | 0 | 0 | 0 | 0 | 112.8 | N23 E24 | N23-S27 WeakPolarHBondContact O-CA 3.49Å; N23-S27 WeakPolarHBondContact O-CB 3.37Å; N23-S27 PolarHBondContact O-N 2.76Å; N23-S27 PolarHBondContact O-OG 2.71Å; E24-S27 PolarHBondContact O-N 2.97Å |
| 28 | F | 46.1 | Very low | 55 | Low | 200 Ų | 200 | 125.5 Ų | 125.5 | 88% | 0.877 | 65% | 0.653 | S | S | * | * | | | trans | -87.8 | 104.1 | 168.3 | -107.9 | -92.1 | 0 | 0 | 0 | 109.7 | N26 | N26-F28 VanDerWaalsContact C-N 3.33Š|
| 29 | G | 43.3 | Very low | 53.6 | Low | 54 Ų | 54 | 123.2 Ų | 123.2 | 56% | 0.557 | 65% | 0.649 | S | S | * | * | | | trans | 116.1 | 89.8 | 173.5 | 0 | 0 | 0 | 0 | 0 | 111.3 | | |
| 30 | E | 44.6 | Very low | 52.2 | Low | 180 Ų | 180 | 119.6 Ų | 119.6 | 84% | 0.841 | 65% | 0.645 | S | S | * | * | | | | 47.9 | 105.6 | 81.3 | -63.6 | -171.9 | 140.1 | 0 | 0 | 112 | I32 | E30-I32 PolarHBondContact O-N 3.05Š|
| 31 | S | 40 | Very low | 50.9 | Low | 112 Ų | 112 | 119.5 Ų | 119.5 | 78% | 0.783 | 65% | 0.653 | S | S | * | * | | | trans | 32.4 | 79.3 | 147.9 | 59.1 | 0 | 0 | 0 | 0 | 116.5 | E33 | S31-E33 PolarHBondContact O-N 3.49Š|
| 32 | I | 47.3 | Very low | 49.5 | Very low | 133 Ų | 133 | 126.1 Ų | 126.1 | 68% | 0.682 | 68% | 0.676 | S | S | * | * | | | trans | -83.6 | 94.6 | 152.2 | -57.7 | 175 | 0 | 0 | 0 | 105.4 | E30 H34 | E30-I32 PolarHBondContact O-N 3.05Å; I32-H34 VanDerWaalsContact C-N 3.34Å; I32-H34 PolarHBondContact O-N 3.32Å |
| 33 | E | 42.5 | Very low | 48 | Very low | 166 Ų | 166 | 127.1 Ų | 127.1 | 78% | 0.776 | 68% | 0.68 | S | S | * | * | | | trans | -52 | 107.2 | 156.8 | -70.1 | -170 | 156.1 | 0 | 0 | 106.4 | S31 D35 | S31-E33 PolarHBondContact O-N 3.49Å; E33-D35 PolarHBondContact O-N 3.15Å |
| 34 | H | 45.7 | Very low | 46.7 | Very low | 163 Ų | 163 | 131.4 Ų | 131.4 | 76% | 0.755 | 69% | 0.69 | S | S | * | * | | | trans | -72.9 | 51.4 | 178.6 | -96.2 | -80.2 | 0 | 0 | 0 | 110.4 | I32 | I32-H34 VanDerWaalsContact C-N 3.34Å; I32-H34 PolarHBondContact O-N 3.32Å |
| 35 | D | 40.6 | Very low | 45.6 | Very low | 157 Ų | 157 | 131.1 Ų | 131.1 | 84% | 0.84 | 70% | 0.696 | S | S | * | * | | | trans | -106.4 | 93.6 | 170.4 | -97.8 | -17.3 | 0 | 0 | 0 | 108.5 | E33 | E33-D35 PolarHBondContact O-N 3.15Š|
| 36 | G | 41 | Very low | 44.6 | Very low | 71 Ų | 71 | 131.7 Ų | 131.7 | 73% | 0.732 | 70% | 0.701 | S | S | * | * | S | Bend | trans | 141.1 | -18.2 | 164.2 | 0 | 0 | 0 | 0 | 0 | 116.8 | S38 | G36-S38 PolarHBondContact O-N 3.12Š|
| 37 | L | 40.3 | Very low | 43.9 | Very low | 155 Ų | 155 | 134.6 Ų | 134.6 | 81% | 0.812 | 71% | 0.711 | S | S | * | * | | | trans | -102 | 72.3 | 173.8 | -67.2 | 173.8 | 0 | 0 | 0 | 110 | P39 | L37-P39 VanDerWaalsContact O-CD 3.3Å; L37-P39 WeakPolarHBondContact O-CD 3.26Å; L37-P39 VanDerWaalsContact O-N 3.1Å |
| 38 | S | 36.3 | Very low | 43.2 | Very low | 97 Ų | 97 | 134.7 Ų | 134.7 | 68% | 0.678 | 71% | 0.708 | S | S | * | * | | | trans | -45.8 | 114.7 | 162.6 | 165.7 | 0 | 0 | 0 | 0 | 109 | G36 T40 | G36-S38 PolarHBondContact O-N 3.12Å; S38-T40 PolarHBondContact O-N 3.35Å |
| 39 | P | 46.1 | Very low | 43.1 | Very low | 72 Ų | 72 | 132.2 Ų | 132.2 | 47% | 0.468 | 70% | 0.704 | S | S | . | * | | | trans | -64.1 | 113.4 | 172.6 | 6.7 | -0.4 | 0 | 0 | 0 | 106.2 | L37 | L37-P39 VanDerWaalsContact O-CD 3.3Å; L37-P39 WeakPolarHBondContact O-CD 3.26Å; L37-P39 VanDerWaalsContact O-N 3.1Å |
| 40 | T | 46.3 | Very low | 43.2 | Very low | 86 Ų | 86 | 135.3 Ų | 135.3 | 53% | 0.528 | 71% | 0.712 | S | S | . | * | | | trans | -42.9 | 135.7 | 175.4 | 43.3 | 0 | 0 | 0 | 0 | 109.5 | S38 R42 W43 | S38-T40 PolarHBondContact O-N 3.35Å; T40-R42 PolarHBondContact O-N 3.05Å; T40-W43 PolarHBondContact O-N 3.16Å |
| 41 | P | 45.8 | Very low | 43.3 | Very low | 107 Ų | 107 | 131.6 Ų | 131.6 | 70% | 0.695 | 70% | 0.701 | S | S | * | * | G | 310 helix | trans | -54.6 | -15.8 | -168.4 | -25.3 | 30 | 0 | 0 | 0 | 115.5 | W43 R44 | P41-W43 PolarHBondContact O-N 3.31Å; P41-R44 PolarHBondContact O-N 3.06Å |
| 42 | R | 44 | Very low | 43.4 | Very low | 213 Ų | 213 | 133.8 Ų | 133.8 | 80% | 0.804 | 70% | 0.704 | S | S | * | * | G | 310 helix | trans | -64.6 | -19.5 | 175.7 | -92 | -177.1 | 162.9 | -175.9 | -4.8 | 114.9 | T40 | T40-R42 PolarHBondContact O-N 3.05Š|
| 43 | W | 41.9 | Very low | 43.2 | Very low | 185 Ų | 185 | 130.5 Ų | 130.5 | 70% | 0.701 | 70% | 0.703 | S | S | * | * | G | 310 helix | trans | -88 | -21.7 | -179.9 | -70.9 | 87.2 | 0 | 0 | 0 | 113.8 | T40 P41 | T40-W43 PolarHBondContact O-N 3.16Å; P41-W43 PolarHBondContact O-N 3.31Å |
| 44 | R | 42.2 | Very low | 42.9 | Very low | 172 Ų | 172 | 128.2 Ų | 128.2 | 65% | 0.649 | 70% | 0.703 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -78.9 | -23.6 | -178.9 | -68 | -167.2 | -153.8 | -155.2 | 4.6 | 113.8 | P41 | P41-R44 PolarHBondContact O-N 3.06Š|
| 45 | T | 45 | Very low | 42.5 | Very low | 100 Ų | 100 | 127.9 Ų | 127.9 | 61% | 0.613 | 71% | 0.706 | S | S | * | * | S | Bend | trans | -87.1 | -14.8 | -178.5 | 36.7 | 0 | 0 | 0 | 0 | 114.3 | | |
| 46 | M | 41.6 | Very low | 42.1 | Very low | 156 Ų | 156 | 126.5 Ų | 126.5 | 77% | 0.768 | 70% | 0.703 | S | S | * | * | S | Bend | trans | -90.8 | -13.1 | 176.3 | -75.6 | -171 | 171.9 | 0 | 0 | 113.8 | | |
| 47 | Q | 44.8 | Very low | 42 | Very low | 155 Ų | 155 | 129.2 Ų | 129.2 | 72% | 0.724 | 71% | 0.705 | S | S | * | * | S | Bend | trans | -91.5 | -15.2 | -174.8 | -151 | 170.7 | 11.9 | 0 | 0 | 112.9 | | |
| 48 | T | 41.7 | Very low | 41.9 | Very low | 95 Ų | 95 | 125.6 Ų | 125.6 | 58% | 0.583 | 71% | 0.705 | S | S | * | * | S | Bend | trans | -90.6 | -8.6 | -176.9 | 39.4 | 0 | 0 | 0 | 0 | 115.1 | | |
| 49 | D | 44.5 | Very low | 42 | Very low | 148 Ų | 148 | 131.1 Ų | 131.1 | 79% | 0.791 | 71% | 0.711 | S | S | * | * | S | Bend | trans | -100.1 | 3 | 178.5 | -85.6 | -25 | 0 | 0 | 0 | 114 | | |
| 50 | V | 46 | Very low | 41.9 | Very low | 119 Ų | 119 | 134.5 Ų | 134.5 | 72% | 0.721 | 72% | 0.724 | S | S | * | * | S | Bend | trans | -97.5 | -3.7 | -174.2 | -169.9 | 0 | 0 | 0 | 0 | 112.6 | | |
| 51 | T | 45.3 | Very low | 41.6 | Very low | 102 Ų | 102 | 136.5 Ų | 136.5 | 63% | 0.626 | 74% | 0.736 | S | S | * | * | S | Bend | trans | -96 | -9.4 | -165.7 | 31.8 | 0 | 0 | 0 | 0 | 116.8 | | |
| 52 | N | 43.6 | Very low | 41.6 | Very low | 157 Ų | 157 | 137.5 Ų | 137.5 | 84% | 0.84 | 73% | 0.733 | S | S | * | * | S | Bend | trans | -143.8 | 46.1 | -167.1 | -70.4 | -40.7 | 0 | 0 | 0 | 116.3 | | |
| 53 | G | 42 | Very low | 41.7 | Very low | 65 Ų | 65 | 135.3 Ų | 135.3 | 67% | 0.67 | 74% | 0.737 | S | S | * | * | | | trans | -155.5 | 125.3 | 175.5 | 0 | 0 | 0 | 0 | 0 | 114.3 | | |
| 54 | P | 36.8 | Very low | 41.9 | Very low | 117 Ų | 117 | 131.8 Ų | 131.8 | 76% | 0.76 | 73% | 0.731 | S | S | * | * | | | trans | -76.9 | 142.4 | 165.8 | 34.1 | -28.3 | 0 | 0 | 0 | 107.6 | | |
| 55 | L | 35.9 | Very low | 41.9 | Very low | 156 Ų | 156 | 129 Ų | 129 | 82% | 0.817 | 74% | 0.735 | S | S | * | * | S | Bend | trans | 87.4 | 137.1 | 169 | -50.5 | 156.8 | 0 | 0 | 0 | 117 | | |
| 56 | T | 33.6 | Very low | 41.9 | Very low | 128 Ų | 128 | 133.9 Ų | 133.9 | 79% | 0.785 | 75% | 0.748 | S | S | * | * | | | trans | 68.4 | 87.3 | 147.5 | 51.8 | 0 | 0 | 0 | 0 | 119.1 | | |
| 57 | V | 39.2 | Very low | 42.3 | Very low | 128 Ų | 128 | 132.9 Ų | 132.9 | 78% | 0.776 | 75% | 0.745 | S | S | * | * | | | trans | -150.9 | 92.1 | 137.8 | -155.8 | 0 | 0 | 0 | 0 | 110.9 | R59 | V57-R59 VanDerWaalsContact C-N 3.3Å; V57-R59 HydrophobicContact CG1-CB 4.18Å; V57-R59 PolarHBondContact O-N 3.18Å |
| 58 | G | 36.5 | Very low | 42.2 | Very low | 79 Ų | 79 | 130 Ų | 130 | 81% | 0.814 | 74% | 0.74 | S | S | * | * | | | trans | -64.6 | 96.8 | 154.5 | 0 | 0 | 0 | 0 | 0 | 107.9 | | |
| 59 | R | 39.7 | Very low | 42.3 | Very low | 214 Ų | 214 | 133.4 Ų | 133.4 | 81% | 0.808 | 75% | 0.753 | S | S | * | * | | | trans | 178.7 | 45.3 | 164.8 | -104 | 170.6 | -173.6 | -168.3 | 3.2 | 110.1 | V57 V61 | V57-R59 VanDerWaalsContact C-N 3.3Å; V57-R59 HydrophobicContact CG1-CB 4.18Å; V57-R59 PolarHBondContact O-N 3.18Å; R59-V61 PolarHBondContact O-N 2.67Å |
| 60 | I | 43.7 | Very low | 42 | Very low | 142 Ų | 142 | 132.3 Ų | 132.3 | 73% | 0.728 | 75% | 0.747 | S | S | * | * | | | trans | -82.1 | 75.5 | 157.6 | -58.3 | 179.5 | 0 | 0 | 0 | 105.8 | M62 | I60-M62 HydrophobicContact CG2-CB 3.92Å; I60-M62 HydrophobicContact CG2-CE 4.46Å; I60-M62 HydrophobicContact CG2-CG 3.18Å; I60-M62 PolarHBondContact O-N 2.86Å |
| 61 | V | 40.2 | Very low | 41.7 | Very low | 128 Ų | 128 | 131.7 Ų | 131.7 | 78% | 0.776 | 75% | 0.748 | S | S | * | * | | | trans | -79.1 | 70.1 | 158.5 | -173.7 | 0 | 0 | 0 | 0 | 105.1 | R59 N63 | R59-V61 PolarHBondContact O-N 2.67Å; V61-N63 PolarHBondContact O-N 2.99Å |
| 62 | M | 45.9 | Very low | 41.4 | Very low | 128 Ų | 128 | 131.3 Ų | 131.3 | 63% | 0.631 | 75% | 0.745 | S | S | * | * | | | trans | -69.7 | 128.3 | 164.2 | -80.9 | -105.6 | -155.5 | 0 | 0 | 106.1 | I60 L64 | I60-M62 HydrophobicContact CG2-CB 3.92Å; I60-M62 HydrophobicContact CG2-CE 4.46Å; I60-M62 HydrophobicContact CG2-CG 3.18Å; I60-M62 PolarHBondContact O-N 2.86Å; M62-L64 HydrophobicContact CB-CD1 3.39Å; M62-L64 HydrophobicContact CG-CD1 3.98Å; M62-L64 PolarHBondContact O-N 2.99Å; M62-L64 HydrophobicContact SD-CD1 4.12Å |
| 63 | N | 46 | Very low | 41.2 | Very low | 168 Ų | 168 | 130.8 Ų | 130.8 | 90% | 0.898 | 74% | 0.741 | S | S | * | * | | | trans | -58.9 | 56.1 | 154.1 | -80.8 | -35.9 | 0 | 0 | 0 | 110.1 | V61 | V61-N63 PolarHBondContact O-N 2.99Š|
| 64 | L | 45.1 | Very low | 41 | Very low | 111 Ų | 111 | 133.1 Ų | 133.1 | 58% | 0.581 | 75% | 0.746 | S | S | * | * | | | trans | -70 | 137.7 | 157.5 | -103.1 | 79.5 | 0 | 0 | 0 | 105.7 | M62 F66 | M62-L64 HydrophobicContact CB-CD1 3.39Å; M62-L64 HydrophobicContact CG-CD1 3.98Å; M62-L64 PolarHBondContact O-N 2.99Å; M62-L64 HydrophobicContact SD-CD1 4.12Å; L64-F66 PolarHBondContact O-N 2.78Å |
| 65 | P | 42.5 | Very low | 41.4 | Very low | 112 Ų | 112 | 136.6 Ų | 136.6 | 73% | 0.727 | 75% | 0.749 | S | S | * | * | | | trans | -51.1 | 119.8 | 166.8 | 23.4 | -31.6 | 0 | 0 | 0 | 107.1 | I67 | P65-I67 VanDerWaalsContact C-N 3.25Å; P65-I67 PolarHBondContact O-N 3.4Å |
| 66 | F | 46.1 | Very low | 41.9 | Very low | 203 Ų | 203 | 140.7 Ų | 140.7 | 89% | 0.89 | 75% | 0.753 | S | S | * | * | | | trans | -54.1 | 98.5 | 169.3 | -90.5 | -97.1 | 0 | 0 | 0 | 106.2 | L64 P68 | L64-F66 PolarHBondContact O-N 2.78Å; F66-P68 WeakPolarHBondContact O-CD 3.17Å; F66-P68 VanDerWaalsContact O-N 3.1Å |
| 67 | I | 50.1 | Low | 42.6 | Very low | 136 Ų | 136 | 139.6 Ų | 139.6 | 70% | 0.697 | 75% | 0.751 | S | S | * | * | | | trans | -61.1 | 112.7 | 158.4 | -62.2 | 169.6 | 0 | 0 | 0 | 102.3 | P65 L69 | P65-I67 VanDerWaalsContact C-N 3.25Å; P65-I67 PolarHBondContact O-N 3.4Å; I67-L69 VanDerWaalsContact C-N 3.31Å; I67-L69 PolarHBondContact O-N 2.74Å |
| 68 | P | 41.7 | Very low | 43.1 | Very low | 95 Ų | 95 | 138 Ų | 138 | 62% | 0.617 | 75% | 0.745 | S | S | * | * | | | trans | -60.2 | 112.6 | 166.7 | 1 | 13.7 | 0 | 0 | 0 | 103 | F66 L70 | F66-P68 WeakPolarHBondContact O-CD 3.17Å; F66-P68 VanDerWaalsContact O-N 3.1Å; P68-L70 HydrophobicContact CB-CG 4.39Å; P68-L70 PolarHBondContact O-N 3.17Å |
| 69 | L | 44.6 | Very low | 43.3 | Very low | 165 Ų | 165 | 140.7 Ų | 140.7 | 86% | 0.864 | 75% | 0.747 | S | S | * | * | | | trans | -61.5 | 78 | 151.8 | -68.6 | 173.9 | 0 | 0 | 0 | 103.8 | I67 S71 | I67-L69 VanDerWaalsContact C-N 3.31Å; I67-L69 PolarHBondContact O-N 2.74Å; L69-S71 PolarHBondContact O-N 3.36Å |
| 70 | L | 37.8 | Very low | 43.6 | Very low | 125 Ų | 125 | 135.5 Ų | 135.5 | 65% | 0.654 | 74% | 0.739 | S | S | * | * | | | trans | -52.2 | 101.1 | 157.3 | -92.3 | 158.6 | 0 | 0 | 0 | 102.1 | P68 T72 | P68-L70 HydrophobicContact CB-CG 4.39Å; P68-L70 PolarHBondContact O-N 3.17Å; L70-T72 HydrophobicContact CB-CG2 4.11Å; L70-T72 HydrophobicContact CD2-CG2 4.34Å; L70-T72 PolarHBondContact O-N 3.12Å; L70-T72 PolarHBondContact O-OG1 2.8Å |
| 71 | S | 39.8 | Very low | 43.5 | Very low | 107 Ų | 107 | 138 Ų | 138 | 75% | 0.748 | 74% | 0.744 | S | S | * | * | | | trans | -60 | 57.7 | 148.6 | 51.3 | 0 | 0 | 0 | 0 | 107.5 | L69 I73 | L69-S71 PolarHBondContact O-N 3.36Å; S71-I73 PolarHBondContact O-N 3.37Å |
| 72 | T | 39.2 | Very low | 43.7 | Very low | 93 Ų | 93 | 140 Ų | 140 | 57% | 0.571 | 75% | 0.747 | S | S | * | * | | | trans | -63.3 | 90.2 | 147 | 47.5 | 0 | 0 | 0 | 0 | 103.1 | L70 C74 | L70-T72 HydrophobicContact CB-CG2 4.11Å; L70-T72 HydrophobicContact CD2-CG2 4.34Å; L70-T72 PolarHBondContact O-N 3.12Å; L70-T72 PolarHBondContact O-OG1 2.8Å; T72-C74 PolarHBondContact O-N 2.94Å |
| 73 | I | 38.6 | Very low | 43.8 | Very low | 147 Ų | 147 | 139.2 Ų | 139.2 | 75% | 0.754 | 75% | 0.752 | S | S | * | * | | | trans | -37.8 | 101.5 | 146.1 | -66 | 165.2 | 0 | 0 | 0 | 103.6 | S71 K75 | S71-I73 PolarHBondContact O-N 3.37Å; I73-K75 PolarHBondContact O-N 3.11Å |
| 74 | C | 38.4 | Very low | 43.6 | Very low | 113 Ų | 113 | 142 Ų | 142 | 76% | 0.764 | 75% | 0.751 | S | S | * | * | | | trans | -59.1 | 101.4 | 167.4 | -76.2 | 0 | 0 | 0 | 0 | 103.2 | T72 R76 | T72-C74 PolarHBondContact O-N 2.94Å; C74-R76 VanDerWaalsContact C-N 3.25Å; C74-R76 PolarHBondContact O-N 2.85Å |
| 75 | K | 45.2 | Very low | 43.7 | Very low | 190 Ų | 190 | 145 Ų | 145 | 83% | 0.826 | 77% | 0.765 | S | S | * | * | | | trans | -53.9 | 106.5 | 164 | -88.3 | -177.4 | 177.2 | 176.4 | 0 | 103.5 | I73 S77 | I73-K75 PolarHBondContact O-N 3.11Å; K75-S77 VanDerWaalsContact C-N 3.28Å; K75-S77 PolarHBondContact O-N 2.78Å |
| 76 | R | 46.2 | Very low | 43.7 | Very low | 242 Ų | 242 | 144 Ų | 144 | 91% | 0.913 | 76% | 0.76 | S | S | * | * | | | trans | -47.5 | 101.7 | 172.3 | -167.6 | 177.5 | -169.1 | -174.8 | 3.5 | 105.1 | C74 S78 | C74-R76 VanDerWaalsContact C-N 3.25Å; C74-R76 PolarHBondContact O-N 2.85Å; R76-S78 VanDerWaalsContact C-N 3.33Å; R76-S78 PolarHBondContact O-N 2.77Å |
| 77 | S | 48.9 | Very low | 43.7 | Very low | 106 Ų | 106 | 143.3 Ų | 143.3 | 74% | 0.741 | 76% | 0.759 | S | S | * | * | | | trans | -61.7 | 106.6 | 178.7 | 49.1 | 0 | 0 | 0 | 0 | 105 | K75 T79 | K75-S77 VanDerWaalsContact C-N 3.28Å; K75-S77 PolarHBondContact O-N 2.78Å; S77-T79 PolarHBondContact O-N 2.76Å |
| 78 | S | 48.5 | Very low | 43.7 | Very low | 93 Ų | 93 | 148.5 Ų | 148.5 | 65% | 0.65 | 77% | 0.77 | S | S | * | * | | | trans | -41.2 | 115.3 | 173.5 | 170.7 | 0 | 0 | 0 | 0 | 108.5 | R76 T80 | R76-S78 VanDerWaalsContact C-N 3.33Å; R76-S78 PolarHBondContact O-N 2.77Å; S78-T80 PolarHBondContact O-N 3.05Å |
| 79 | T | 41 | Very low | 43.7 | Very low | 137 Ų | 137 | 148.4 Ų | 148.4 | 84% | 0.84 | 78% | 0.777 | S | S | * | * | | | trans | -62.8 | 81.9 | 167.4 | 29.3 | 0 | 0 | 0 | 0 | 107.9 | S77 K81 | S77-T79 PolarHBondContact O-N 2.76Å; T79-K81 PolarHBondContact O-N 2.81Å; T79-K81 VanDerWaalsContact O-N 3.11Å |
| 80 | T | 45.3 | Very low | 43.4 | Very low | 105 Ų | 105 | 145.8 Ų | 145.8 | 64% | 0.644 | 78% | 0.78 | S | S | * | * | | | trans | -78.6 | 98.1 | 166.4 | -47 | 0 | 0 | 0 | 0 | 105.9 | S78 M82 | S78-T80 PolarHBondContact O-N 3.05Å; T80-M82 PolarHBondContact O-N 2.76Å |
| 81 | K | 42.8 | Very low | 43.3 | Very low | 193 Ų | 193 | 147.8 Ų | 147.8 | 84% | 0.839 | 82% | 0.815 | S | S | * | * | | | trans | -50.1 | 103 | 163.8 | -66.3 | 176.3 | 177.5 | 177.2 | 0 | 107.5 | T79 P83 | T79-K81 PolarHBondContact O-N 2.81Å; T79-K81 VanDerWaalsContact O-N 3.11Å; K81-P83 WeakPolarHBondContact O-CD 3.47Å |
| 82 | M | 44.4 | Very low | 43.5 | Very low | 171 Ų | 171 | 149.9 Ų | 149.9 | 84% | 0.842 | 82% | 0.818 | S | S | * | * | | | trans | -88.1 | 116.7 | 161.4 | -82.8 | -171.6 | 170.7 | 0 | 0 | 107.2 | T80 Y84 | T80-M82 PolarHBondContact O-N 2.76Å; M82-Y84 PolarHBondContact O-N 2.8Å |
| 83 | P | 48.2 | Very low | 43.8 | Very low | 111 Ų | 111 | 152.8 Ų | 152.8 | 72% | 0.721 | 83% | 0.831 | S | S | * | * | | | trans | -63.8 | 130.3 | 166.4 | 27.7 | -29.5 | 0 | 0 | 0 | 107.7 | K81 M85 | K81-P83 WeakPolarHBondContact O-CD 3.47Å; P83-M85 PolarHBondContact O-N 3.33Å |
| 84 | Y | 40.9 | Very low | 44 | Very low | 227 Ų | 227 | 153.2 Ų | 153.2 | 89% | 0.89 | 84% | 0.835 | S | S | * | * | | | trans | -41.1 | 106.6 | 161.3 | -172.7 | -95.5 | 0 | 0 | 0 | 109.6 | M82 | M82-Y84 PolarHBondContact O-N 2.8Š|
| 85 | M | 47.7 | Very low | 44.4 | Very low | 175 Ų | 175 | 155.5 Ų | 155.5 | 86% | 0.862 | 84% | 0.839 | S | S | * | * | | | trans | -131.3 | 118.4 | 161 | -75.8 | -154.2 | 119.8 | 0 | 0 | 108.4 | P83 | P83-M85 PolarHBondContact O-N 3.33Š|
| 86 | S | 43.5 | Very low | 44.3 | Very low | 90 Ų | 90 | 153.4 Ų | 153.4 | 63% | 0.629 | 84% | 0.84 | S | S | * | * | | | trans | -51.6 | 145.9 | 171.4 | 44.2 | 0 | 0 | 0 | 0 | 111.9 | | |
| 87 | Q | 45.4 | Very low | 44.2 | Very low | 188 Ų | 188 | 147.5 Ų | 147.5 | 88% | 0.879 | 84% | 0.835 | S | S | * | * | | | trans | 143 | 97.5 | 146.4 | -80 | 171.9 | 23.8 | 0 | 0 | 109.9 | | |
| 88 | R | 49.7 | Very low | 43.9 | Very low | 245 Ų | 245 | 150.4 Ų | 150.4 | 93% | 0.925 | 84% | 0.842 | S | S | * | * | | | trans | -161.5 | 116.2 | 131.6 | -124.8 | 173.7 | 176.1 | -179.2 | -1.9 | 112.5 | | |
| 89 | A | 42 | Very low | 43.5 | Very low | 93 Ų | 93 | 154.8 Ų | 154.8 | 77% | 0.769 | 86% | 0.857 | S | S | * | * | | | trans | 54.5 | 86.6 | 140.6 | 0 | 0 | 0 | 0 | 0 | 117.5 | | |
| 90 | A | 37.3 | Very low | 43.7 | Very low | 110 Ų | 110 | 156.3 Ų | 156.3 | 91% | 0.909 | 86% | 0.858 | S | S | * | * | | | trans | -125.8 | 73 | 147.5 | 0 | 0 | 0 | 0 | 0 | 107.5 | | |
| 91 | A | 37.7 | Very low | 43.6 | Very low | 168 Ų | 168 | 161 Ų | 161 | 100% | 1.388 | 88% | 0.878 | S | S | * | * | | | trans | 173.8 | 0 | 159.7 | 0 | 0 | 0 | 0 | 0 | 108.2 | | |