| 1 | A | 52.5 | Low | 64 | Low | 164 Ų | 164 | 133.5 Ų | 133.5 | 100% | 1.355 | 67% | 0.673 | S | S | * | * | | | | 0 | 129.5 | 0 | 0 | 0 | 0 | 0 | 0 | 109.4 | | |
| 2 | G | 60.5 | Low | 64 | Low | 48 Ų | 48 | 130.2 Ų | 130.2 | 50% | 0.495 | 66% | 0.657 | S | S | . | * | | | trans | -168.1 | 28.2 | -178.5 | 0 | 0 | 0 | 0 | 0 | 115.2 | F4 | G2-F4 VanDerWaalsContact C-N 3.34Š|
| 3 | F | 65.1 | Low | 63.9 | Low | 153 Ų | 153 | 132.5 Ų | 132.5 | 67% | 0.671 | 66% | 0.664 | S | S | * | * | H | α-helix | trans | -60.1 | -46 | 175.7 | -177.8 | -102.5 | 0 | 0 | 0 | 110.9 | K5 Q7 | F3-K5 PolarHBondContact O-N 3.41Å; F3-Q7 WeakPolarHBondContact O-CG 3.45Å; F3-Q7 PolarHBondContact O-N 3.42Å; F3-Q7 HydrophobicContact CZ-CG 4.49Å |
| 4 | F | 66.8 | Low | 63.5 | Low | 175 Ų | 175 | 130.8 Ų | 130.8 | 77% | 0.768 | 65% | 0.653 | S | S | * | * | H | α-helix | trans | -64.1 | -37.6 | -179.1 | -65.7 | -79.5 | 0 | 0 | 0 | 114.1 | G2 R6 Y8 | G2-F4 VanDerWaalsContact C-N 3.34Å; F4-R6 PolarHBondContact O-N 3.01Å; F4-Y8 WeakPolarHBondContact O-CB 3.32Å; F4-Y8 PolarHBondContact O-N 3.5Å |
| 5 | K | 66.3 | Low | 63.1 | Low | 181 Ų | 181 | 130.9 Ų | 130.9 | 79% | 0.787 | 65% | 0.651 | S | S | * | * | H | α-helix | trans | -71.5 | -32.1 | -176.2 | -90.1 | -172.6 | 174.8 | -169 | 0 | 114 | F3 | F3-K5 PolarHBondContact O-N 3.41Å |
| 6 | R | 66.9 | Low | 62.8 | Low | 203 Ų | 203 | 131.5 Ų | 131.5 | 77% | 0.766 | 66% | 0.657 | S | S | * | * | H | α-helix | trans | -77.5 | -41 | 179.6 | -167.1 | 175.7 | -65.7 | -109.3 | 1.1 | 111 | F4 | F4-R6 PolarHBondContact O-N 3.01Å |
| 7 | Q | 64.9 | Low | 62.8 | Low | 82 Ų | 82 | 137.2 Ų | 137.2 | 38% | 0.383 | 67% | 0.669 | S | S | . | * | H | α-helix | trans | -71.6 | -30.6 | 178.3 | -61.7 | -56.3 | -42.1 | 0 | 0 | 112.7 | F3 K9 S10 I11 | F3-Q7 WeakPolarHBondContact O-CG 3.45Å; F3-Q7 PolarHBondContact O-N 3.42Å; F3-Q7 HydrophobicContact CZ-CG 4.49Å; Q7-K9 VanDerWaalsContact C-N 3.3Å; Q7-K9 PolarHBondContact O-N 3.05Å; Q7-S10 WeakPolarHBondContact O-CB 3.49Å; Q7-S10 PolarHBondContact O-N 3.19Å; Q7-I11 PolarHBondContact O-N 2.85Å; Q7-I11 WeakPolarHBondContact O-CG1 3.24Å; Q7-I11 WeakPolarHBondContact O-CD1 3.49Å; Q7-I11 HydrophobicContact CB-CD1 4.11Å; Q7-I11 VanDerWaalsContact O-CG1 3.24Å |
| 8 | Y | 64.6 | Low | 62.8 | Low | 155 Ų | 155 | 134.3 Ų | 134.3 | 61% | 0.608 | 65% | 0.65 | S | S | * | * | H | α-helix | trans | -55.3 | -42.3 | -178.8 | -176 | -101.1 | 0 | 0 | 0 | 113.5 | F4 L12 | F4-Y8 WeakPolarHBondContact O-CB 3.32Å; F4-Y8 PolarHBondContact O-N 3.5Å; Y8-L12 HydrophobicContact CD1-CD1 3.85Å; Y8-L12 HydrophobicContact CE1-CD1 3.34Å; Y8-L12 HydrophobicContact CE2-CD1 4.48Å; Y8-L12 PolarHBondContact O-N 3.24Å |
| 9 | K | 65 | Low | 62.7 | Low | 158 Ų | 158 | 135.2 Ų | 135.2 | 69% | 0.687 | 66% | 0.658 | S | S | * | * | H | α-helix | trans | -70.9 | -36 | 177.9 | -65.7 | -169.2 | 175.7 | -165.6 | 0 | 112.5 | Q7 Q13 | Q7-K9 VanDerWaalsContact C-N 3.3Å; Q7-K9 PolarHBondContact O-N 3.05Å; K9-Q13 PolarHBondContact O-N 3.24Å |
| 10 | S | 65 | Low | 62.5 | Low | 61 Ų | 61 | 134 Ų | 134 | 43% | 0.427 | 66% | 0.664 | S | S | . | * | H | α-helix | trans | -68.3 | -41 | 177.5 | -58.2 | 0 | 0 | 0 | 0 | 111.6 | Q7 Q13 E14 | Q7-S10 WeakPolarHBondContact O-CB 3.49Å; Q7-S10 PolarHBondContact O-N 3.19Å; S10-Q13 PolarHBondContact O-N 2.63Å; S10-E14 WeakPolarHBondContact O-CB 3.36Å; S10-E14 PolarHBondContact O-N 3.02Å |
| 11 | I | 66.6 | Low | 62.7 | Low | 89 Ų | 89 | 135.9 Ų | 135.9 | 46% | 0.456 | 66% | 0.664 | S | S | . | * | H | α-helix | trans | -64 | -43.7 | 177.2 | -65.9 | 162.4 | 0 | 0 | 0 | 111 | Q7 Q13 E14 E15 | Q7-I11 PolarHBondContact O-N 2.85Å; Q7-I11 WeakPolarHBondContact O-CG1 3.24Å; Q7-I11 WeakPolarHBondContact O-CD1 3.49Å; Q7-I11 HydrophobicContact CB-CD1 4.11Å; Q7-I11 VanDerWaalsContact O-CG1 3.24Å; I11-Q13 VanDerWaalsContact C-N 3.34Å; I11-Q13 PolarHBondContact O-N 3.35Å; I11-E14 PolarHBondContact O-N 3.01Å; I11-E15 PolarHBondContact O-N 3.21Å |
| 12 | L | 64.1 | Low | 63.3 | Low | 93 Ų | 93 | 133 Ų | 133 | 49% | 0.487 | 63% | 0.634 | S | S | . | * | H | α-helix | trans | -60.7 | -39.3 | 176.1 | -95.3 | 160 | 0 | 0 | 0 | 113.3 | Y8 E14 | Y8-L12 HydrophobicContact CD1-CD1 3.85Å; Y8-L12 HydrophobicContact CE1-CD1 3.34Å; Y8-L12 HydrophobicContact CE2-CD1 4.48Å; Y8-L12 PolarHBondContact O-N 3.24Å; L12-E14 VanDerWaalsContact C-N 3.35Å |
| 13 | Q | 62.4 | Low | 63.4 | Low | 160 Ų | 160 | 139.5 Ų | 139.5 | 75% | 0.748 | 65% | 0.645 | S | S | * | * | H | α-helix | trans | -72.6 | -32.5 | 177.6 | -126.4 | 173 | 72.4 | 0 | 0 | 112 | K9 S10 I11 | K9-Q13 PolarHBondContact O-N 3.24Å; S10-Q13 PolarHBondContact O-N 2.63Å; I11-Q13 VanDerWaalsContact C-N 3.34Å; I11-Q13 PolarHBondContact O-N 3.35Å |
| 14 | E | 59.1 | Low | 63.4 | Low | 109 Ų | 109 | 139 Ų | 139 | 51% | 0.509 | 65% | 0.647 | S | S | . | * | H | α-helix | trans | -75.1 | -31 | 179.9 | -162.8 | 166.9 | 101.3 | 0 | 0 | 112.2 | S10 I11 L12 N16 R17 R18 | S10-E14 WeakPolarHBondContact O-CB 3.36Å; S10-E14 PolarHBondContact O-N 3.02Å; I11-E14 PolarHBondContact O-N 3.01Å; L12-E14 VanDerWaalsContact C-N 3.35Å; E14-N16 PolarHBondContact O-N 2.91Å; E14-N16 VanDerWaalsContact C-N 3.34Å; E14-R17 PolarHBondContact O-N 2.96Å; E14-R18 VanDerWaalsContact CD-NH2 3.28Å; E14-R18 VanDerWaalsContact O-CB 3.32Å; E14-R18 WeakPolarHBondContact O-CB 3.32Å; E14-R18 PolarHBondContact O-N 2.91Å; E14-R18 IonicContact OE1-CZ 3.26Å; E14-R18 VanDerWaalsContact OE1-CZ 3.26Å; E14-R18 IonicContact OE1-NE 3.97Å; E14-R18 IonicContact OE1-NH1 3.76Å; E14-R18 IonicContact OE1-NH2 2.63Å; E14-R18 PolarHBondContact OE1-NH2 3.46Å |
| 15 | E | 56.7 | Low | 63.3 | Low | 132 Ų | 132 | 136.1 Ų | 136.1 | 62% | 0.617 | 64% | 0.64 | S | S | * | * | H | α-helix | trans | -59.2 | -39.5 | 171.8 | -89.7 | -142.4 | 96.4 | 0 | 0 | 113.1 | I11 R17 R18 | I11-E15 PolarHBondContact O-N 3.21Å; E15-R17 PolarHBondContact O-N 3.43Å; E15-R18 PolarHBondContact O-N 3.07Å |
| 16 | N | 57.7 | Low | 63.2 | Low | 141 Ų | 141 | 132.3 Ų | 132.3 | 75% | 0.754 | 64% | 0.636 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -66.7 | -20.6 | 179 | -165.9 | -103.3 | 0 | 0 | 0 | 113.2 | E14 | E14-N16 PolarHBondContact O-N 2.91Å; E14-N16 VanDerWaalsContact C-N 3.34Å |
| 17 | R | 63.9 | Low | 63.1 | Low | 228 Ų | 228 | 130.4 Ų | 130.4 | 86% | 0.86 | 63% | 0.634 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -95.2 | -8.7 | 170.1 | -76.4 | -176.8 | 170.3 | 171 | -2.7 | 113.4 | E14 E15 | E14-R17 PolarHBondContact O-N 2.96Å; E15-R17 PolarHBondContact O-N 3.43Å |
| 18 | R | 62.2 | Low | 62.9 | Low | 85 Ų | 85 | 131.3 Ų | 131.3 | 32% | 0.321 | 65% | 0.649 | S | S | . | * | | | trans | -95 | 12.4 | -172.9 | -124.4 | -175.9 | -71.5 | -153 | -0.5 | 114 | E14 E15 S20 W21 | E14-R18 VanDerWaalsContact CD-NH2 3.28Å; E14-R18 VanDerWaalsContact O-CB 3.32Å; E14-R18 WeakPolarHBondContact O-CB 3.32Å; E14-R18 PolarHBondContact O-N 2.91Å; E14-R18 IonicContact OE1-CZ 3.26Å; E14-R18 VanDerWaalsContact OE1-CZ 3.26Å; E14-R18 IonicContact OE1-NE 3.97Å; E14-R18 IonicContact OE1-NH1 3.76Å; E14-R18 IonicContact OE1-NH2 2.63Å; E14-R18 PolarHBondContact OE1-NH2 3.46Å; E15-R18 PolarHBondContact O-N 3.07Å; R18-S20 PolarHBondContact O-N 3.2Å; R18-W21 HydrophobicContact CG-CE3 3.89Å; R18-W21 PolarHBondContact O-N 3.21Å |
| 19 | D | 60.5 | Low | 62.8 | Low | 151 Ų | 151 | 131.4 Ų | 131.4 | 81% | 0.807 | 66% | 0.66 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -58.1 | -8.6 | 176.8 | -132.6 | -94.8 | 0 | 0 | 0 | 113.6 | | |
| 20 | S | 58.4 | Low | 62.8 | Low | 111 Ų | 111 | 131.4 Ų | 131.4 | 78% | 0.776 | 67% | 0.668 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -101.4 | 17.6 | 173 | -51.8 | 0 | 0 | 0 | 0 | 114.5 | R18 S22 | R18-S20 PolarHBondContact O-N 3.2Å; S20-S22 PolarHBondContact O-N 3.41Å |
| 21 | W | 66.6 | Low | 62.3 | Low | 174 Ų | 174 | 139.7 Ų | 139.7 | 66% | 0.659 | 71% | 0.707 | S | S | * | * | | | trans | -80.8 | 85.1 | 172.4 | -156.1 | -64.6 | 0 | 0 | 0 | 110.4 | R18 Y23 | R18-W21 HydrophobicContact CG-CE3 3.89Å; R18-W21 PolarHBondContact O-N 3.21Å; W21-Y23 VanDerWaalsContact C-N 3.27Å; W21-Y23 PolarHBondContact O-N 3.28Å |
| 22 | S | 66.5 | Low | 62.1 | Low | 103 Ų | 103 | 142.2 Ų | 142.2 | 72% | 0.72 | 72% | 0.72 | S | S | * | * | | | trans | -65.2 | 91.1 | 163.4 | -52.4 | 0 | 0 | 0 | 0 | 107.9 | S20 I24 | S20-S22 PolarHBondContact O-N 3.41Å; S22-I24 VanDerWaalsContact C-N 3.34Å; S22-I24 PolarHBondContact O-N 3.1Å |
| 23 | Y | 62.5 | Low | 62 | Low | 185 Ų | 185 | 144.8 Ų | 144.8 | 73% | 0.725 | 73% | 0.732 | S | S | * | * | | | trans | -63.6 | 100.4 | 171.6 | -175.6 | -95.6 | 0 | 0 | 0 | 106.9 | W21 N25 | W21-Y23 VanDerWaalsContact C-N 3.27Å; W21-Y23 PolarHBondContact O-N 3.28Å; Y23-N25 HydrophobicContact CD1-CB 4.15Å; Y23-N25 HydrophobicContact CE1-CB 4.21Å; Y23-N25 PolarHBondContact O-N 2.92Å |
| 24 | I | 65.8 | Low | 62 | Low | 142 Ų | 142 | 143.9 Ų | 143.9 | 73% | 0.728 | 73% | 0.731 | S | S | * | * | | | trans | -69.4 | 91.9 | 175.5 | -59 | 177.9 | 0 | 0 | 0 | 106 | S22 S26 | S22-I24 VanDerWaalsContact C-N 3.34Å; S22-I24 PolarHBondContact O-N 3.1Å; I24-S26 PolarHBondContact O-N 2.93Å |
| 25 | N | 64.6 | Low | 62.2 | Low | 116 Ų | 116 | 146 Ų | 146 | 62% | 0.62 | 74% | 0.744 | S | S | * | * | | | trans | -73.2 | 73.7 | 163.2 | -176 | 42.6 | 0 | 0 | 0 | 107.6 | Y23 K27 | Y23-N25 HydrophobicContact CD1-CB 4.15Å; Y23-N25 HydrophobicContact CE1-CB 4.21Å; Y23-N25 PolarHBondContact O-N 2.92Å; N25-K27 PolarHBondContact O-N 2.88Å |
| 26 | S | 63.9 | Low | 62.5 | Low | 101 Ų | 101 | 146.9 Ų | 146.9 | 71% | 0.706 | 75% | 0.752 | S | S | * | * | | | trans | -76.1 | 60.9 | 166.2 | 57.8 | 0 | 0 | 0 | 0 | 108.6 | I24 S28 | I24-S26 PolarHBondContact O-N 2.93Å; S26-S28 PolarHBondContact O-N 2.83Å |
| 27 | K | 64.1 | Low | 62.8 | Low | 162 Ų | 162 | 147.3 Ų | 147.3 | 70% | 0.704 | 75% | 0.752 | S | S | * | * | | | trans | -87.7 | 95.5 | 160.8 | -155.3 | 170.9 | -172.7 | 178.4 | 0 | 105.1 | N25 N29 | N25-K27 PolarHBondContact O-N 2.88Å; K27-N29 PolarHBondContact O-N 2.86Å; K27-N29 VanDerWaalsContact O-N 3.1Å |
| 28 | S | 60.8 | Low | 62.8 | Low | 101 Ų | 101 | 141.5 Ų | 141.5 | 71% | 0.706 | 74% | 0.744 | S | S | * | * | | | trans | -41.5 | 116.9 | 168.8 | -63.5 | 0 | 0 | 0 | 0 | 109 | S26 | S26-S28 PolarHBondContact O-N 2.83Š|
| 29 | N | 63.1 | Low | 62.8 | Low | 157 Ų | 157 | 145.8 Ų | 145.8 | 84% | 0.84 | 78% | 0.777 | S | S | * | * | | | trans | -94.9 | 91.5 | 155.4 | -68.3 | -61.3 | 0 | 0 | 0 | 104.7 | K27 D31 | K27-N29 PolarHBondContact O-N 2.86Å; K27-N29 VanDerWaalsContact O-N 3.1Å; N29-D31 PolarHBondContact O-N 3.07Å |
| 30 | D | 64 | Low | 63 | Low | 159 Ų | 159 | 145.4 Ų | 145.4 | 85% | 0.85 | 77% | 0.774 | S | S | * | * | | | trans | -65.4 | 102.1 | 151.8 | -84.6 | -66.1 | 0 | 0 | 0 | 106.5 | | |
| 31 | D | 55.7 | Low | 63.4 | Low | 234 Ų | 234 | 148.5 Ų | 148.5 | 100% | 1.251 | 77% | 0.774 | S | S | * | * | | | trans | -155.3 | 0 | 148.1 | -155.8 | -99.8 | 0 | 0 | 0 | 109.5 | N29 | N29-D31 PolarHBondContact O-N 3.07Š|