| 1 | K | 47.5 | Very low | 49.9 | Very low | 269 Ų | 269 | 158.5 Ų | 158.5 | 100% | 1.17 | 83% | 0.834 | S | S | * | * | | | | 0 | 103.1 | 0 | -141.9 | -171.4 | -174.2 | -171.8 | 0 | 107.4 | | |
| 2 | A | 46.7 | Very low | 50.2 | Low | 96 Ų | 96 | 161.6 Ų | 161.6 | 79% | 0.793 | 84% | 0.835 | S | S | * | * | | | trans | 178 | 88.3 | 167.6 | 0 | 0 | 0 | 0 | 0 | 105.8 | | |
| 3 | Q | 47.2 | Very low | 50.4 | Low | 190 Ų | 190 | 156.2 Ų | 156.2 | 89% | 0.888 | 83% | 0.829 | S | S | * | * | | | | 54.5 | 99.3 | 99.2 | -91.1 | -180 | -27 | 0 | 0 | 114.3 | | |
| 4 | H | 47.3 | Very low | 50.4 | Low | 181 Ų | 181 | 156.7 Ų | 156.7 | 84% | 0.838 | 82% | 0.824 | S | S | * | * | | | trans | -62.6 | 151.3 | 158.6 | -90.8 | -85.8 | 0 | 0 | 0 | 110.9 | | |
| 5 | P | 50.2 | Low | 50.7 | Low | 122 Ų | 122 | 158.7 Ų | 158.7 | 79% | 0.792 | 83% | 0.831 | S | S | * | * | | | | -120.4 | 124.2 | 126.9 | 1.8 | 18.4 | 0 | 0 | 0 | 111.2 | | |
| 6 | C | 48.6 | Very low | 50.7 | Low | 113 Ų | 113 | 154.6 Ų | 154.6 | 76% | 0.764 | 82% | 0.815 | S | S | * | * | | | trans | -78.9 | 121 | 164.7 | -178.6 | 0 | 0 | 0 | 0 | 108.5 | | |
| 7 | Q | 50.8 | Low | 50.5 | Low | 161 Ų | 161 | 152.1 Ų | 152.1 | 75% | 0.752 | 81% | 0.812 | S | S | * | * | | | trans | -151.6 | 79.6 | 164.6 | -77.9 | -71 | 5.1 | 0 | 0 | 107 | | |
| 8 | D | 52 | Low | 51.1 | Low | 150 Ų | 150 | 154.2 Ų | 154.2 | 80% | 0.802 | 81% | 0.813 | S | S | * | * | | | trans | -99.6 | 98.7 | 162.2 | -148.5 | -92.9 | 0 | 0 | 0 | 106.4 | E10 | D8-E10 PolarHBondContact O-N 3.4Š|
| 9 | Q | 51.5 | Low | 51.3 | Low | 164 Ų | 164 | 155.5 Ų | 155.5 | 77% | 0.766 | 82% | 0.815 | S | S | * | * | | | trans | -72.5 | 116.6 | 170.3 | -85.7 | 176.7 | 49.4 | 0 | 0 | 107.7 | P11 | Q9-P11 VanDerWaalsContact O-CD 3.31Å; Q9-P11 WeakPolarHBondContact O-CD 3.3Å |
| 10 | E | 56.5 | Low | 51.4 | Low | 180 Ų | 180 | 156.3 Ų | 156.3 | 84% | 0.841 | 81% | 0.814 | S | S | * | * | | | trans | -42.8 | 117.9 | 165.8 | -68.6 | -101.5 | 117.8 | 0 | 0 | 111.6 | D8 K12 | D8-E10 PolarHBondContact O-N 3.4Å; E10-K12 PolarHBondContact O-N 3.47Å |
| 11 | P | 50.4 | Low | 51.4 | Low | 118 Ų | 118 | 159.3 Ų | 159.3 | 77% | 0.766 | 82% | 0.815 | S | S | * | * | | | trans | -78.3 | 95.8 | 162.8 | 28.9 | -26.7 | 0 | 0 | 0 | 107.9 | Q9 A13 | Q9-P11 VanDerWaalsContact O-CD 3.31Å; Q9-P11 WeakPolarHBondContact O-CD 3.3Å; P11-A13 PolarHBondContact O-N 3.32Å |
| 12 | K | 53.2 | Low | 51.7 | Low | 195 Ų | 195 | 151.2 Ų | 151.2 | 85% | 0.848 | 79% | 0.792 | S | S | * | * | | | trans | -42.6 | 107.6 | 161.1 | -176.7 | -179.1 | -176.7 | -177.3 | 0 | 108.1 | E10 E14 | E10-K12 PolarHBondContact O-N 3.47Å; K12-E14 VanDerWaalsContact C-N 3.33Å; K12-E14 PolarHBondContact O-N 3.16Å |
| 13 | A | 52.8 | Low | 52 | Low | 92 Ų | 92 | 151.7 Ų | 151.7 | 76% | 0.76 | 79% | 0.785 | S | S | * | * | | | trans | -50.8 | 99 | -179 | 0 | 0 | 0 | 0 | 0 | 109.7 | P11 M15 | P11-A13 PolarHBondContact O-N 3.32Å; A13-M15 PolarHBondContact O-N 3.45Å |
| 14 | E | 50.8 | Low | 52.2 | Low | 163 Ų | 163 | 147.3 Ų | 147.3 | 76% | 0.762 | 78% | 0.775 | S | S | * | * | | | trans | -61.8 | 107.3 | 175.9 | -163.1 | -179.3 | 159.5 | 0 | 0 | 106.1 | K12 T16 | K12-E14 VanDerWaalsContact C-N 3.33Å; K12-E14 PolarHBondContact O-N 3.16Å; E14-T16 HydrophobicContact CB-CG2 4.27Å; E14-T16 HydrophobicContact CG-CG2 3.76Å; E14-T16 PolarHBondContact O-N 3.02Å |
| 15 | M | 55.8 | Low | 52.7 | Low | 187 Ų | 187 | 145.1 Ų | 145.1 | 92% | 0.921 | 78% | 0.775 | S | S | * | * | | | trans | -64.2 | 72.7 | 171 | -71.6 | -90.6 | -159 | 0 | 0 | 108.5 | A13 S17 | A13-M15 PolarHBondContact O-N 3.45Å; M15-S17 PolarHBondContact O-N 2.89Å |
| 16 | T | 50.3 | Low | 53.2 | Low | 93 Ų | 93 | 147 Ų | 147 | 57% | 0.571 | 77% | 0.773 | S | S | * | * | | | trans | -78.8 | 78.2 | 169.5 | 55.4 | 0 | 0 | 0 | 0 | 107.2 | E14 K18 | E14-T16 HydrophobicContact CB-CG2 4.27Å; E14-T16 HydrophobicContact CG-CG2 3.76Å; E14-T16 PolarHBondContact O-N 3.02Å; T16-K18 PolarHBondContact O-N 3.14Å |
| 17 | S | 47.5 | Very low | 53.8 | Low | 111 Ų | 111 | 144.5 Ų | 144.5 | 78% | 0.776 | 77% | 0.766 | S | S | * | * | | | trans | -56.1 | 108 | 159.3 | -177.9 | 0 | 0 | 0 | 0 | 106 | M15 Q19 | M15-S17 PolarHBondContact O-N 2.89Å; S17-Q19 PolarHBondContact O-N 3.17Å |
| 18 | K | 60.3 | Low | 54.9 | Low | 190 Ų | 190 | 142.3 Ų | 142.3 | 83% | 0.826 | 76% | 0.764 | S | S | * | * | | | trans | -60.2 | 94.6 | 173.2 | -67.3 | -176.2 | 179.1 | -176.5 | 0 | 105.9 | T16 Q20 | T16-K18 PolarHBondContact O-N 3.14Å; K18-Q20 VanDerWaalsContact C-N 3.26Å; K18-Q20 PolarHBondContact O-N 3.3Å |
| 19 | Q | 56.3 | Low | 55.9 | Low | 180 Ų | 180 | 143.4 Ų | 143.4 | 84% | 0.841 | 77% | 0.767 | S | S | * | * | | | trans | -56.9 | 99.9 | 170.9 | -174.5 | 176.3 | 2.9 | 0 | 0 | 105.2 | S17 R21 | S17-Q19 PolarHBondContact O-N 3.17Å; Q19-R21 PolarHBondContact O-N 3Å |
| 20 | Q | 52.8 | Low | 57 | Low | 170 Ų | 170 | 147 Ų | 147 | 79% | 0.794 | 77% | 0.773 | S | S | * | * | | | trans | -56.1 | 101.5 | 164.8 | -88 | 179.6 | -87.1 | 0 | 0 | 104.2 | K18 S22 | K18-Q20 VanDerWaalsContact C-N 3.26Å; K18-Q20 PolarHBondContact O-N 3.3Å; Q20-S22 PolarHBondContact O-N 3.33Å |
| 21 | R | 51.8 | Low | 57.6 | Low | 221 Ų | 221 | 144.1 Ų | 144.1 | 83% | 0.834 | 77% | 0.773 | S | S | * | * | | | trans | -66.2 | 75.2 | 161.4 | -165.4 | -177 | -144.5 | 157.4 | 5.3 | 104.5 | Q19 T23 | Q19-R21 PolarHBondContact O-N 3Å; R21-T23 HydrophobicContact CG-CG2 4.18Å; R21-T23 PolarHBondContact O-N 3.35Å |
| 22 | S | 53.4 | Low | 58.9 | Low | 98 Ų | 98 | 145.4 Ų | 145.4 | 69% | 0.685 | 77% | 0.768 | S | S | * | * | | | trans | -56.3 | 92.3 | 151 | -55.9 | 0 | 0 | 0 | 0 | 103 | Q20 S24 | Q20-S22 PolarHBondContact O-N 3.33Å; S22-S24 PolarHBondContact O-N 3.21Å |
| 23 | T | 53.3 | Low | 60.1 | Low | 107 Ų | 107 | 144.4 Ų | 144.4 | 66% | 0.656 | 77% | 0.767 | S | S | * | * | | | trans | -59.5 | 88.7 | 156.1 | 46.8 | 0 | 0 | 0 | 0 | 103.3 | R21 T25 | R21-T23 HydrophobicContact CG-CG2 4.18Å; R21-T23 PolarHBondContact O-N 3.35Å; T23-T25 VanDerWaalsContact C-N 3.26Å; T23-T25 PolarHBondContact O-N 3.2Å |
| 24 | S | 51.6 | Low | 61.5 | Low | 97 Ų | 97 | 149.1 Ų | 149.1 | 68% | 0.678 | 77% | 0.765 | S | S | * | * | | | trans | -44.6 | 108.4 | 154.9 | 179.2 | 0 | 0 | 0 | 0 | 103.4 | S22 E26 | S22-S24 PolarHBondContact O-N 3.21Å; S24-E26 PolarHBondContact O-N 3.29Å |
| 25 | T | 56.8 | Low | 62.6 | Low | 136 Ų | 136 | 149.8 Ų | 149.8 | 83% | 0.834 | 77% | 0.768 | S | S | * | * | | | trans | -64.3 | 78.9 | 162 | 30.2 | 0 | 0 | 0 | 0 | 104.8 | T23 G27 | T23-T25 VanDerWaalsContact C-N 3.26Å; T23-T25 PolarHBondContact O-N 3.2Å; T25-G27 PolarHBondContact O-N 2.99Å |
| 26 | E | 59.9 | Low | 63.8 | Low | 160 Ų | 160 | 146.2 Ų | 146.2 | 75% | 0.748 | 76% | 0.756 | S | S | * | * | | | trans | -61.8 | 84 | 160.2 | -175.9 | 170.5 | -174.7 | 0 | 0 | 104 | S24 T28 | S24-E26 PolarHBondContact O-N 3.29Å; E26-T28 PolarHBondContact O-N 3.16Å |
| 27 | G | 62 | Low | 65.5 | Low | 61 Ų | 61 | 147.4 Ų | 147.4 | 63% | 0.629 | 76% | 0.764 | S | S | * | * | | | trans | -62.2 | 91.8 | 167.6 | 0 | 0 | 0 | 0 | 0 | 105.3 | T25 M29 | T25-G27 PolarHBondContact O-N 2.99Å; G27-M29 VanDerWaalsContact C-N 3.32Å; G27-M29 PolarHBondContact O-N 3Å |
| 28 | T | 74.3 | Confident | 67.5 | Low | 116 Ų | 116 | 147.2 Ų | 147.2 | 71% | 0.712 | 75% | 0.753 | S | S | * | * | | | trans | -52.9 | 102.2 | 175.5 | -52.9 | 0 | 0 | 0 | 0 | 106.7 | E26 R30 | E26-T28 PolarHBondContact O-N 3.16Å; T28-R30 PolarHBondContact O-N 2.96Å |
| 29 | M | 73.8 | Confident | 69 | Low | 172 Ų | 172 | 141.7 Ų | 141.7 | 85% | 0.847 | 74% | 0.735 | S | S | * | * | | | trans | -64.2 | 102.3 | 177.2 | -64.8 | -162 | -55 | 0 | 0 | 106.3 | G27 S31 | G27-M29 VanDerWaalsContact C-N 3.32Å; G27-M29 PolarHBondContact O-N 3Å; M29-S31 PolarHBondContact O-N 2.79Å |
| 30 | R | 72.6 | Confident | 70.7 | Confident | 241 Ų | 241 | 140.9 Ų | 140.9 | 91% | 0.909 | 73% | 0.732 | S | S | * | * | | | trans | -69.5 | 102.7 | 172.2 | -79.9 | -163.7 | 175.5 | -171.7 | 0.3 | 107.6 | T28 Q32 | T28-R30 PolarHBondContact O-N 2.96Å; R30-Q32 PolarHBondContact O-N 2.8Å; R30-Q32 VanDerWaalsContact O-N 3.16Å |
| 31 | S | 70.3 | Confident | 72.6 | Confident | 119 Ų | 119 | 137 Ų | 137 | 83% | 0.832 | 72% | 0.72 | S | S | * | * | | | trans | -66.3 | 110.9 | 169.2 | -59.9 | 0 | 0 | 0 | 0 | 108.6 | M29 E33 | M29-S31 PolarHBondContact O-N 2.79Å; S31-E33 PolarHBondContact O-N 2.8Å |
| 32 | Q | 78.1 | Confident | 74.7 | Confident | 144 Ų | 144 | 129.7 Ų | 129.7 | 67% | 0.673 | 70% | 0.697 | S | S | * | * | | | trans | -79.7 | 113.8 | 169.7 | -175.1 | 174.4 | 47.4 | 0 | 0 | 107.9 | R30 R34 | R30-Q32 PolarHBondContact O-N 2.8Å; R30-Q32 VanDerWaalsContact O-N 3.16Å; Q32-R34 HydrophobicContact CG-CG 4.39Å; Q32-R34 PolarHBondContact O-N 2.7Å |
| 33 | E | 78.1 | Confident | 76.7 | Confident | 174 Ų | 174 | 131.8 Ų | 131.8 | 81% | 0.813 | 69% | 0.69 | S | S | * | * | | | trans | -71 | 118.9 | 173.1 | -169.2 | 174.6 | -177.9 | 0 | 0 | 109.1 | S31 | S31-E33 PolarHBondContact O-N 2.8Š|
| 34 | R | 81.2 | Confident | 78.8 | Confident | 191 Ų | 191 | 130.9 Ų | 130.9 | 72% | 0.721 | 68% | 0.681 | S | S | * | * | | | trans | -116.7 | 116.6 | 170.8 | -66.2 | -176.5 | -174.6 | 176.3 | 1.9 | 107 | Q32 V36 | Q32-R34 HydrophobicContact CG-CG 4.39Å; Q32-R34 PolarHBondContact O-N 2.7Å; R34-V36 PolarHBondContact O-N 3.35Å |
| 35 | Q | 74.3 | Confident | 80.9 | Confident | 178 Ų | 178 | 131.8 Ų | 131.8 | 83% | 0.832 | 67% | 0.674 | S | S | * | * | | | trans | -72.8 | 127.4 | 173.1 | -68.6 | -175.1 | 27.5 | 0 | 0 | 109 | | |
| 36 | V | 81.6 | Confident | 82.8 | Confident | 111 Ų | 111 | 128.8 Ų | 128.8 | 67% | 0.673 | 66% | 0.656 | S | S | * | * | | | trans | -126.5 | 118.6 | 172.8 | -178.6 | 0 | 0 | 0 | 0 | 107.2 | R34 I38 | R34-V36 PolarHBondContact O-N 3.35Å; V36-I38 HydrophobicContact CG1-CG1 4.34Å |
| 37 | T | 85.9 | Confident | 84.5 | Confident | 119 Ų | 119 | 124.2 Ų | 124.2 | 73% | 0.73 | 64% | 0.636 | S | S | * | * | | | trans | -89.2 | 114.7 | 174.1 | -53.6 | 0 | 0 | 0 | 0 | 108.6 | | |
| 38 | I | 89.1 | Confident | 86.2 | Confident | 107 Ų | 107 | 125 Ų | 125 | 55% | 0.549 | 63% | 0.629 | S | S | . | * | | | trans | -93.1 | 114.3 | 177.7 | -55.4 | 178 | 0 | 0 | 0 | 108 | V36 W43 | V36-I38 HydrophobicContact CG1-CG1 4.34Å; I38-W43 HydrophobicContact CG2-CB 4.09Å; I38-W43 HydrophobicContact CG2-CE3 4.47Å |
| 39 | T | 92.4 | Very high | 87.3 | Confident | 73 Ų | 73 | 123.4 Ų | 123.4 | 45% | 0.448 | 62% | 0.619 | S | S | . | * | | | trans | -83.8 | 153.7 | 169.3 | 62.3 | 0 | 0 | 0 | 0 | 109.8 | T41 L42 W43 | T39-T41 VanDerWaalsContact C-N 3.25Å; T39-T41 PolarHBondContact O-N 3.43Å; T39-T41 PolarHBondContact OG1-OG1 3.31Å; T39-L42 WeakPolarHBondContact O-CB 3.32Å; T39-L42 PolarHBondContact O-N 3.34Å; T39-L42 VanDerWaalsContact OG1-CB 3.3Å; T39-L42 WeakPolarHBondContact OG1-CB 3.32Å; T39-L42 PolarHBondContact OG1-N 2.97Å; T39-W43 PolarHBondContact O-N 2.85Å |
| 40 | E | 91.6 | Very high | 88.4 | Confident | 164 Ų | 164 | 120.8 Ų | 120.8 | 77% | 0.766 | 60% | 0.603 | S | S | * | * | H | α-helix | trans | -55.4 | -42.5 | 179 | -170.9 | 173.6 | -169 | 0 | 0 | 111.7 | L42 W43 D44 | E40-L42 VanDerWaalsContact C-N 3.32Å; E40-L42 PolarHBondContact O-N 3.39Å; E40-W43 WeakPolarHBondContact O-CB 3.36Å; E40-W43 PolarHBondContact O-N 2.92Å; E40-W43 VanDerWaalsContact O-N 3.16Å; E40-D44 PolarHBondContact O-N 3.18Å |
| 41 | T | 92.8 | Very high | 89.6 | Confident | 89 Ų | 89 | 115.4 Ų | 115.4 | 55% | 0.546 | 59% | 0.586 | S | S | . | * | H | α-helix | trans | -65.3 | -31.7 | 176 | 55.5 | 0 | 0 | 0 | 0 | 113.8 | T39 Q45 | T39-T41 VanDerWaalsContact C-N 3.25Å; T39-T41 PolarHBondContact O-N 3.43Å; T39-T41 PolarHBondContact OG1-OG1 3.31Å; T41-Q45 WeakPolarHBondContact O-CG 3.5Å; T41-Q45 PolarHBondContact O-N 2.83Å; T41-Q45 PolarHBondContact O-NE2 3.02Å |
| 42 | L | 95.4 | Very high | 90.8 | Very high | 67 Ų | 67 | 114.3 Ų | 114.3 | 35% | 0.351 | 57% | 0.571 | S | S | . | * | H | α-helix | trans | -72.4 | -37.4 | 176.1 | 178.5 | 62.7 | 0 | 0 | 0 | 110 | T39 E40 Q45 V46 | T39-L42 WeakPolarHBondContact O-CB 3.32Å; T39-L42 PolarHBondContact O-N 3.34Å; T39-L42 VanDerWaalsContact OG1-CB 3.3Å; T39-L42 WeakPolarHBondContact OG1-CB 3.32Å; T39-L42 PolarHBondContact OG1-N 2.97Å; E40-L42 VanDerWaalsContact C-N 3.32Å; E40-L42 PolarHBondContact O-N 3.39Å; L42-Q45 PolarHBondContact O-N 2.74Å; L42-V46 VanDerWaalsContact O-CG2 3.32Å; L42-V46 WeakPolarHBondContact O-CG2 3.44Å; L42-V46 PolarHBondContact O-N 2.85Å |
| 43 | W | 95.9 | Very high | 91.7 | Very high | 141 Ų | 141 | 111.3 Ų | 111.3 | 53% | 0.534 | 56% | 0.559 | S | S | . | * | H | α-helix | trans | -62.1 | -45.6 | 173.8 | -172.8 | -118 | 0 | 0 | 0 | 111.5 | I38 T39 E40 Q45 V46 L47 | I38-W43 HydrophobicContact CG2-CB 4.09Å; I38-W43 HydrophobicContact CG2-CE3 4.47Å; T39-W43 PolarHBondContact O-N 2.85Å; E40-W43 WeakPolarHBondContact O-CB 3.36Å; E40-W43 PolarHBondContact O-N 2.92Å; E40-W43 VanDerWaalsContact O-N 3.16Å; W43-Q45 VanDerWaalsContact C-N 3.28Å; W43-Q45 PolarHBondContact O-N 2.79Å; W43-V46 HydrophobicContact CE3-CG1 4.47Å; W43-V46 HydrophobicContact CZ3-CG1 4.35Å; W43-V46 WeakPolarHBondContact O-CB 3.17Å; W43-V46 PolarHBondContact O-N 3.16Å; W43-V46 VanDerWaalsContact O-N 3.08Å; W43-L47 VanDerWaalsContact CD1-CD1 3.46Å; W43-L47 HydrophobicContact CD2-CD1 3.65Å; W43-L47 HydrophobicContact CE3-CD1 4.44Å; W43-L47 HydrophobicContact CG-CD1 3.74Å; W43-L47 HydrophobicContact CZ2-CD1 3.9Å; W43-L47 WeakPolarHBondContact O-CD1 3.38Å; W43-L47 PolarHBondContact O-N 3.35Å |
| 44 | D | 96.5 | Very high | 92.5 | Very high | 88 Ų | 88 | 107.9 Ų | 107.9 | 47% | 0.471 | 54% | 0.542 | S | S | . | . | H | α-helix | trans | -59.3 | -38.8 | 176 | -70.5 | -24.5 | 0 | 0 | 0 | 112.9 | E40 L47 T48 | E40-D44 PolarHBondContact O-N 3.18Å; D44-L47 PolarHBondContact O-N 3.08Å; D44-T48 WeakPolarHBondContact O-CB 3.46Å; D44-T48 PolarHBondContact O-N 2.88Å; D44-T48 PolarHBondContact O-OG1 3.14Å |
| 45 | Q | 95.8 | Very high | 93.2 | Very high | 117 Ų | 117 | 104.3 Ų | 104.3 | 55% | 0.547 | 53% | 0.532 | S | S | . | . | H | α-helix | trans | -64.5 | -44.8 | 173.8 | -73 | 171.1 | 47.8 | 0 | 0 | 111.6 | T41 L42 W43 L47 T48 V49 | T41-Q45 WeakPolarHBondContact O-CG 3.5Å; T41-Q45 PolarHBondContact O-N 2.83Å; T41-Q45 PolarHBondContact O-NE2 3.02Å; L42-Q45 PolarHBondContact O-N 2.74Å; W43-Q45 VanDerWaalsContact C-N 3.28Å; W43-Q45 PolarHBondContact O-N 2.79Å; Q45-L47 VanDerWaalsContact C-N 3.31Å; Q45-L47 PolarHBondContact O-N 2.74Å; Q45-T48 PolarHBondContact O-N 2.76Å; Q45-V49 WeakPolarHBondContact O-CG2 3.26Å; Q45-V49 PolarHBondContact O-N 3.04Å |
| 46 | V | 96.6 | Very high | 94.1 | Very high | 73 Ų | 73 | 102.3 Ų | 102.3 | 44% | 0.442 | 52% | 0.523 | S | S | . | . | H | α-helix | trans | -59.9 | -42.9 | 175.5 | 170.4 | 0 | 0 | 0 | 0 | 110.7 | L42 W43 T48 F50 | L42-V46 VanDerWaalsContact O-CG2 3.32Å; L42-V46 WeakPolarHBondContact O-CG2 3.44Å; L42-V46 PolarHBondContact O-N 2.85Å; W43-V46 HydrophobicContact CE3-CG1 4.47Å; W43-V46 HydrophobicContact CZ3-CG1 4.35Å; W43-V46 WeakPolarHBondContact O-CB 3.17Å; W43-V46 PolarHBondContact O-N 3.16Å; W43-V46 VanDerWaalsContact O-N 3.08Å; V46-T48 VanDerWaalsContact C-N 3.33Å; V46-T48 PolarHBondContact O-N 3.48Å; V46-F50 WeakPolarHBondContact O-CB 3.45Å; V46-F50 PolarHBondContact O-N 2.91Å |
| 47 | L | 96.6 | Very high | 94.7 | Very high | 63 Ų | 63 | 102.1 Ų | 102.1 | 33% | 0.33 | 52% | 0.518 | S | S | . | . | H | α-helix | trans | -61.8 | -41 | 175.6 | -91 | 90.5 | 0 | 0 | 0 | 112.5 | W43 D44 Q45 F50 K51 | W43-L47 VanDerWaalsContact CD1-CD1 3.46Å; W43-L47 HydrophobicContact CD2-CD1 3.65Å; W43-L47 HydrophobicContact CE3-CD1 4.44Å; W43-L47 HydrophobicContact CG-CD1 3.74Å; W43-L47 HydrophobicContact CZ2-CD1 3.9Å; W43-L47 WeakPolarHBondContact O-CD1 3.38Å; W43-L47 PolarHBondContact O-N 3.35Å; D44-L47 PolarHBondContact O-N 3.08Å; Q45-L47 VanDerWaalsContact C-N 3.31Å; Q45-L47 PolarHBondContact O-N 2.74Å; L47-F50 PolarHBondContact O-N 3.05Å; L47-K51 WeakPolarHBondContact O-CG 3.06Å; L47-K51 PolarHBondContact O-N 3.33Å |
| 48 | T | 97.3 | Very high | 94.9 | Very high | 78 Ų | 78 | 103.3 Ų | 103.3 | 48% | 0.479 | 52% | 0.515 | S | S | . | . | H | α-helix | trans | -65.2 | -52 | -179.9 | -57.4 | 0 | 0 | 0 | 0 | 110.3 | D44 Q45 V46 F50 K51 D52 | D44-T48 WeakPolarHBondContact O-CB 3.46Å; D44-T48 PolarHBondContact O-N 2.88Å; D44-T48 PolarHBondContact O-OG1 3.14Å; Q45-T48 PolarHBondContact O-N 2.76Å; V46-T48 VanDerWaalsContact C-N 3.33Å; V46-T48 PolarHBondContact O-N 3.48Å; T48-F50 VanDerWaalsContact C-N 3.27Å; T48-F50 PolarHBondContact O-N 3.28Å; T48-K51 WeakPolarHBondContact O-CB 3.33Å; T48-K51 PolarHBondContact O-N 3.48Å; T48-K51 VanDerWaalsContact O-N 3.14Å; T48-D52 PolarHBondContact O-N 2.77Å |
| 49 | V | 97.5 | Very high | 95 | Very high | 82 Ų | 82 | 102 Ų | 102 | 50% | 0.497 | 51% | 0.507 | S | S | . | . | H | α-helix | trans | -61.7 | -37.5 | 177.6 | 175 | 0 | 0 | 0 | 0 | 111.2 | Q45 K51 D52 I53 | Q45-V49 WeakPolarHBondContact O-CG2 3.26Å; Q45-V49 PolarHBondContact O-N 3.04Å; V49-K51 PolarHBondContact O-N 3.45Å; V49-D52 PolarHBondContact O-N 2.76Å; V49-I53 HydrophobicContact CG1-CD1 3.79Å; V49-I53 HydrophobicContact CG1-CG1 4.35Å; V49-I53 VanDerWaalsContact O-CG1 3.26Å; V49-I53 WeakPolarHBondContact O-CG1 3.47Å; V49-I53 PolarHBondContact O-N 2.83Å |
| 50 | F | 97.8 | Very high | 94.8 | Very high | 117 Ų | 117 | 102 Ų | 102 | 51% | 0.513 | 50% | 0.504 | S | S | . | . | H | α-helix | trans | -62.4 | -43.1 | 176.1 | -176.8 | -101.9 | 0 | 0 | 0 | 112.2 | V46 L47 T48 D52 I53 Q54 | V46-F50 WeakPolarHBondContact O-CB 3.45Å; V46-F50 PolarHBondContact O-N 2.91Å; L47-F50 PolarHBondContact O-N 3.05Å; T48-F50 VanDerWaalsContact C-N 3.27Å; T48-F50 PolarHBondContact O-N 3.28Å; F50-D52 VanDerWaalsContact C-N 3.32Å; F50-D52 PolarHBondContact O-N 2.93Å; F50-I53 PolarHBondContact O-N 3.26Å; F50-Q54 HydrophobicContact CD1-CG 4.21Å; F50-Q54 HydrophobicContact CE1-CG 3.88Å; F50-Q54 HydrophobicContact CZ-CG 4.11Å; F50-Q54 WeakPolarHBondContact O-CG 3.33Å; F50-Q54 PolarHBondContact O-N 3.49Å |
| 51 | K | 96.9 | Very high | 94.3 | Very high | 129 Ų | 129 | 97 Ų | 97 | 56% | 0.561 | 49% | 0.491 | S | S | * | . | H | α-helix | trans | -62.2 | -41 | 175.2 | -73.5 | 171.3 | -179.1 | 176.2 | 0 | 111.8 | L47 T48 V49 Q54 K55 | L47-K51 WeakPolarHBondContact O-CG 3.06Å; L47-K51 PolarHBondContact O-N 3.33Å; T48-K51 WeakPolarHBondContact O-CB 3.33Å; T48-K51 PolarHBondContact O-N 3.48Å; T48-K51 VanDerWaalsContact O-N 3.14Å; V49-K51 PolarHBondContact O-N 3.45Å; K51-Q54 PolarHBondContact O-N 2.91Å; K51-K55 PolarHBondContact O-N 2.88Å |
| 52 | D | 96.3 | Very high | 93.8 | Very high | 95 Ų | 95 | 99.4 Ų | 99.4 | 51% | 0.508 | 50% | 0.495 | S | S | . | . | H | α-helix | trans | -65.2 | -42.2 | 177.9 | -68.1 | -19.8 | 0 | 0 | 0 | 111.3 | T48 V49 F50 Q54 K55 E56 | T48-D52 PolarHBondContact O-N 2.77Å; V49-D52 PolarHBondContact O-N 2.76Å; F50-D52 VanDerWaalsContact C-N 3.32Å; F50-D52 PolarHBondContact O-N 2.93Å; D52-Q54 PolarHBondContact O-N 2.65Å; D52-K55 WeakPolarHBondContact O-CB 3.24Å; D52-K55 PolarHBondContact O-N 3.3Å; D52-E56 PolarHBondContact O-N 3.41Å |
| 53 | I | 96.3 | Very high | 92.8 | Very high | 82 Ų | 82 | 102.8 Ų | 102.8 | 42% | 0.421 | 51% | 0.512 | S | S | . | . | H | α-helix | trans | -62.2 | -42.6 | 173.7 | -68.2 | 164.9 | 0 | 0 | 0 | 111 | V49 F50 K55 E56 L57 | V49-I53 HydrophobicContact CG1-CD1 3.79Å; V49-I53 HydrophobicContact CG1-CG1 4.35Å; V49-I53 VanDerWaalsContact O-CG1 3.26Å; V49-I53 WeakPolarHBondContact O-CG1 3.47Å; V49-I53 PolarHBondContact O-N 2.83Å; F50-I53 PolarHBondContact O-N 3.26Å; I53-K55 VanDerWaalsContact C-N 3.29Å; I53-K55 PolarHBondContact O-N 2.95Å; I53-E56 PolarHBondContact O-N 2.99Å; I53-L57 HydrophobicContact CG2-CD1 3.81Å; I53-L57 HydrophobicContact CG2-CG 4.19Å; I53-L57 WeakPolarHBondContact O-CB 3.45Å; I53-L57 VanDerWaalsContact O-CG 3.28Å; I53-L57 WeakPolarHBondContact O-CG 3.14Å; I53-L57 PolarHBondContact O-N 3Å |
| 54 | Q | 95.4 | Very high | 91.9 | Very high | 101 Ų | 101 | 105.4 Ų | 105.4 | 47% | 0.472 | 52% | 0.522 | S | S | . | . | H | α-helix | trans | -60.1 | -41.4 | 176.3 | -74.2 | -175.3 | -60 | 0 | 0 | 111.8 | F50 K51 D52 Q58 | F50-Q54 HydrophobicContact CD1-CG 4.21Å; F50-Q54 HydrophobicContact CE1-CG 3.88Å; F50-Q54 HydrophobicContact CZ-CG 4.11Å; F50-Q54 WeakPolarHBondContact O-CG 3.33Å; F50-Q54 PolarHBondContact O-N 3.49Å; K51-Q54 PolarHBondContact O-N 2.91Å; D52-Q54 PolarHBondContact O-N 2.65Å; Q54-Q58 WeakPolarHBondContact O-CB 3.47Å; Q54-Q58 PolarHBondContact O-N 3.42Å |
| 55 | K | 94.7 | Very high | 90.5 | Very high | 116 Ų | 116 | 103 Ų | 103 | 50% | 0.504 | 52% | 0.519 | S | S | . | . | H | α-helix | trans | -64.4 | -46.7 | 175.7 | 177.8 | -179.7 | 174 | -69.4 | 0 | 111.5 | K51 D52 I53 L57 Q58 E59 | K51-K55 PolarHBondContact O-N 2.88Å; D52-K55 WeakPolarHBondContact O-CB 3.24Å; D52-K55 PolarHBondContact O-N 3.3Å; I53-K55 VanDerWaalsContact C-N 3.29Å; I53-K55 PolarHBondContact O-N 2.95Å; K55-L57 PolarHBondContact O-N 3.22Å; K55-Q58 WeakPolarHBondContact O-CB 3.48Å; K55-Q58 PolarHBondContact O-N 3.49Å; K55-E59 VanDerWaalsContact CE-OE1 3.24Å; K55-E59 WeakPolarHBondContact CE-OE1 3.28Å; K55-E59 WeakPolarHBondContact CG-OE1 3.31Å; K55-E59 IonicContact NZ-OE1 2.65Å; K55-E59 PolarHBondContact NZ-OE1 2.96Å; K55-E59 IonicContact NZ-OE2 3.78Å; K55-E59 WeakPolarHBondContact O-CG 3.5Å; K55-E59 PolarHBondContact O-N 3.23Å |
| 56 | E | 93.9 | Very high | 88.9 | Confident | 136 Ų | 136 | 106.4 Ų | 106.4 | 64% | 0.636 | 54% | 0.537 | S | S | * | . | H | α-helix | trans | -61.5 | -44.4 | 178.6 | -172.4 | -179.5 | 144.8 | 0 | 0 | 111.6 | D52 I53 Q58 E59 D60 | D52-E56 PolarHBondContact O-N 3.41Å; I53-E56 PolarHBondContact O-N 2.99Å; E56-Q58 VanDerWaalsContact C-N 3.31Å; E56-Q58 PolarHBondContact O-N 3.48Å; E56-E59 PolarHBondContact O-N 3.3Å; E56-D60 WeakPolarHBondContact O-CB 3.42Å; E56-D60 PolarHBondContact O-N 2.88Å |
| 57 | L | 93.6 | Very high | 86.8 | Confident | 108 Ų | 108 | 107 Ų | 107 | 57% | 0.565 | 54% | 0.544 | S | S | * | . | H | α-helix | trans | -65.7 | -33.8 | 176.5 | -70 | 175.2 | 0 | 0 | 0 | 112.5 | I53 K55 A61 | I53-L57 HydrophobicContact CG2-CD1 3.81Å; I53-L57 HydrophobicContact CG2-CG 4.19Å; I53-L57 WeakPolarHBondContact O-CB 3.45Å; I53-L57 VanDerWaalsContact O-CG 3.28Å; I53-L57 WeakPolarHBondContact O-CG 3.14Å; I53-L57 PolarHBondContact O-N 3Å; K55-L57 PolarHBondContact O-N 3.22Å; L57-A61 VanDerWaalsContact O-CB 3.31Å; L57-A61 WeakPolarHBondContact O-CB 3.37Å; L57-A61 PolarHBondContact O-N 3.44Å |
| 58 | Q | 91.4 | Very high | 84.9 | Confident | 143 Ų | 143 | 112.2 Ų | 112.2 | 67% | 0.668 | 57% | 0.572 | S | S | * | * | H | α-helix | trans | -67.7 | -41.5 | 174.2 | -179.3 | 175.1 | -29.7 | 0 | 0 | 111.6 | Q54 K55 E56 A61 Q62 | Q54-Q58 WeakPolarHBondContact O-CB 3.47Å; Q54-Q58 PolarHBondContact O-N 3.42Å; K55-Q58 WeakPolarHBondContact O-CB 3.48Å; K55-Q58 PolarHBondContact O-N 3.49Å; E56-Q58 VanDerWaalsContact C-N 3.31Å; E56-Q58 PolarHBondContact O-N 3.48Å; Q58-A61 PolarHBondContact O-N 2.95Å; Q58-Q62 WeakPolarHBondContact O-CB 3.28Å; Q58-Q62 PolarHBondContact O-N 2.72Å |
| 59 | E | 89.3 | Confident | 82.8 | Confident | 81 Ų | 81 | 113.2 Ų | 113.2 | 38% | 0.379 | 58% | 0.581 | S | S | . | * | H | α-helix | trans | -66.5 | -42.1 | 175.2 | -71.9 | 172.6 | -167 | 0 | 0 | 111.4 | K55 E56 A61 Q62 I63 | K55-E59 VanDerWaalsContact CE-OE1 3.24Å; K55-E59 WeakPolarHBondContact CE-OE1 3.28Å; K55-E59 WeakPolarHBondContact CG-OE1 3.31Å; K55-E59 IonicContact NZ-OE1 2.65Å; K55-E59 PolarHBondContact NZ-OE1 2.96Å; K55-E59 IonicContact NZ-OE2 3.78Å; K55-E59 WeakPolarHBondContact O-CG 3.5Å; K55-E59 PolarHBondContact O-N 3.23Å; E56-E59 PolarHBondContact O-N 3.3Å; E59-A61 PolarHBondContact O-N 3.05Å; E59-Q62 WeakPolarHBondContact O-CB 3.4Å; E59-Q62 PolarHBondContact O-N 2.75Å; E59-Q62 VanDerWaalsContact O-N 3.13Å; E59-I63 VanDerWaalsContact O-CG1 3.28Å; E59-I63 WeakPolarHBondContact O-CG1 3.28Å; E59-I63 PolarHBondContact O-N 2.91Å |
| 60 | D | 88.3 | Confident | 80.3 | Confident | 73 Ų | 73 | 114.1 Ų | 114.1 | 39% | 0.39 | 59% | 0.592 | S | S | . | * | H | α-helix | trans | -61 | -45.4 | 174.6 | -177.7 | 69.9 | 0 | 0 | 0 | 111.3 | E56 Q62 I63 R64 | E56-D60 WeakPolarHBondContact O-CB 3.42Å; E56-D60 PolarHBondContact O-N 2.88Å; D60-Q62 VanDerWaalsContact C-N 3.26Å; D60-Q62 PolarHBondContact O-N 3.06Å; D60-I63 PolarHBondContact O-N 3.23Å; D60-R64 VanDerWaalsContact O-CB 3.32Å; D60-R64 WeakPolarHBondContact O-CB 3.32Å; D60-R64 VanDerWaalsContact O-CG 3.28Å; D60-R64 WeakPolarHBondContact O-CG 3.31Å; D60-R64 PolarHBondContact O-N 3.13Å; D60-R64 WeakPolarHBondContact OD1-CD 3.38Å; D60-R64 WeakPolarHBondContact OD2-CD 3.36Å; D60-R64 IonicContact OD2-NH1 3.89Å |
| 61 | A | 82.9 | Confident | 78.3 | Confident | 59 Ų | 59 | 114.9 Ų | 114.9 | 49% | 0.488 | 61% | 0.606 | S | S | . | * | H | α-helix | trans | -62.6 | -34 | 174.8 | 0 | 0 | 0 | 0 | 0 | 112.3 | L57 Q58 E59 G65 | L57-A61 VanDerWaalsContact O-CB 3.31Å; L57-A61 WeakPolarHBondContact O-CB 3.37Å; L57-A61 PolarHBondContact O-N 3.44Å; Q58-A61 PolarHBondContact O-N 2.95Å; E59-A61 PolarHBondContact O-N 3.05Å; A61-G65 WeakPolarHBondContact O-CA 3.32Å; A61-G65 PolarHBondContact O-N 3.48Å |
| 62 | Q | 80.9 | Confident | 75.8 | Confident | 139 Ų | 139 | 114 Ų | 114 | 65% | 0.65 | 61% | 0.611 | S | S | * | * | H | α-helix | trans | -70.6 | -35.9 | 176.1 | -176 | 177.4 | 13.5 | 0 | 0 | 112.6 | Q58 E59 D60 G65 | Q58-Q62 WeakPolarHBondContact O-CB 3.28Å; Q58-Q62 PolarHBondContact O-N 2.72Å; E59-Q62 WeakPolarHBondContact O-CB 3.4Å; E59-Q62 PolarHBondContact O-N 2.75Å; E59-Q62 VanDerWaalsContact O-N 3.13Å; D60-Q62 VanDerWaalsContact C-N 3.26Å; D60-Q62 PolarHBondContact O-N 3.06Å; Q62-G65 VanDerWaalsContact O-O 3.05Å |
| 63 | I | 74.1 | Confident | 73.6 | Confident | 137 Ų | 137 | 114.1 Ų | 114.1 | 70% | 0.703 | 62% | 0.617 | S | S | * | * | H | α-helix | trans | -76.4 | -39 | 178.1 | -65.4 | 163.3 | 0 | 0 | 0 | 110.5 | E59 D60 | E59-I63 VanDerWaalsContact O-CG1 3.28Å; E59-I63 WeakPolarHBondContact O-CG1 3.28Å; E59-I63 PolarHBondContact O-N 2.91Å; D60-I63 PolarHBondContact O-N 3.23Å |
| 64 | R | 77.5 | Confident | 71 | Confident | 196 Ų | 196 | 119.1 Ų | 119.1 | 74% | 0.74 | 64% | 0.641 | S | S | * | * | H | α-helix | trans | -81.1 | -30.6 | -179.4 | -66 | 180 | 72 | -138.1 | -1 | 113 | D60 | D60-R64 VanDerWaalsContact O-CB 3.32Å; D60-R64 WeakPolarHBondContact O-CB 3.32Å; D60-R64 VanDerWaalsContact O-CG 3.28Å; D60-R64 WeakPolarHBondContact O-CG 3.31Å; D60-R64 PolarHBondContact O-N 3.13Å; D60-R64 WeakPolarHBondContact OD1-CD 3.38Å; D60-R64 WeakPolarHBondContact OD2-CD 3.36Å; D60-R64 IonicContact OD2-NH1 3.89Å |
| 65 | G | 66.8 | Low | 68.4 | Low | 39 Ų | 39 | 120.6 Ų | 120.6 | 40% | 0.402 | 66% | 0.657 | S | S | . | * | S | Bend | trans | -96.7 | 88.7 | 170.7 | 0 | 0 | 0 | 0 | 0 | 109.9 | A61 Q62 S67 | A61-G65 WeakPolarHBondContact O-CA 3.32Å; A61-G65 PolarHBondContact O-N 3.48Å; Q62-G65 VanDerWaalsContact O-O 3.05Å; G65-S67 PolarHBondContact O-N 2.95Å |
| 66 | M | 62.8 | Low | 66.2 | Low | 187 Ų | 187 | 120.8 Ų | 120.8 | 92% | 0.921 | 67% | 0.673 | S | S | * | * | | | trans | -51.1 | 102.9 | 163.8 | -66.9 | 172.5 | 58.5 | 0 | 0 | 109.3 | | |
| 67 | S | 51.9 | Low | 63.8 | Low | 87 Ų | 87 | 118.7 Ų | 118.7 | 61% | 0.608 | 68% | 0.679 | S | S | * | * | | | trans | -159.5 | 117.6 | 169.4 | -167.5 | 0 | 0 | 0 | 0 | 113.2 | G65 C69 | G65-S67 PolarHBondContact O-N 2.95Å; S67-C69 PolarHBondContact O-N 3.49Å; S67-C69 PolarHBondContact OG-SG 2.86Å; S67-C69 VanDerWaalsContact OG-SG 3.39Å |
| 68 | N | 57.9 | Low | 62.3 | Low | 171 Ų | 171 | 119.3 Ų | 119.3 | 91% | 0.914 | 69% | 0.689 | S | S | * | * | | | trans | -62.8 | 82.6 | 163 | -58.1 | -53 | 0 | 0 | 0 | 109.7 | | |
| 69 | C | 52.2 | Low | 59.9 | Low | 99 Ų | 99 | 124.1 Ų | 124.1 | 67% | 0.669 | 70% | 0.701 | S | S | * | * | | | trans | -97.9 | 87.1 | 165.3 | -68.4 | 0 | 0 | 0 | 0 | 107.8 | S67 V71 | S67-C69 PolarHBondContact O-N 3.49Å; S67-C69 PolarHBondContact OG-SG 2.86Å; S67-C69 VanDerWaalsContact OG-SG 3.39Å; C69-V71 PolarHBondContact O-N 3.35Å |
| 70 | S | 46.5 | Very low | 57.9 | Low | 102 Ų | 102 | 127.6 Ų | 127.6 | 71% | 0.713 | 73% | 0.728 | S | S | * | * | | | trans | -58.1 | 108.4 | 164.3 | 64.9 | 0 | 0 | 0 | 0 | 107.8 | T72 | S70-T72 PolarHBondContact O-N 2.96Š|
| 71 | V | 54.4 | Low | 55.5 | Low | 133 Ų | 133 | 127.6 Ų | 127.6 | 81% | 0.806 | 75% | 0.746 | S | S | * | * | | | trans | -76.4 | 79.7 | 167.5 | -174.5 | 0 | 0 | 0 | 0 | 106.5 | C69 P73 | C69-V71 PolarHBondContact O-N 3.35Å; V71-P73 VanDerWaalsContact O-CD 3.32Å; V71-P73 WeakPolarHBondContact O-CD 3.32Å |
| 72 | T | 45.4 | Very low | 54.2 | Low | 111 Ų | 111 | 130.5 Ų | 130.5 | 68% | 0.681 | 76% | 0.762 | S | S | * | * | | | trans | -80.1 | 113.3 | 164.8 | -47 | 0 | 0 | 0 | 0 | 106.6 | S70 M74 | S70-T72 PolarHBondContact O-N 2.96Å; T72-M74 PolarHBondContact O-N 2.87Å |
| 73 | P | 48.6 | Very low | 52.6 | Low | 96 Ų | 96 | 130.7 Ų | 130.7 | 62% | 0.623 | 77% | 0.772 | S | S | * | * | | | trans | -66.9 | 122.9 | 177.2 | -11.8 | 27.6 | 0 | 0 | 0 | 108.2 | V71 T75 | V71-P73 VanDerWaalsContact O-CD 3.32Å; V71-P73 WeakPolarHBondContact O-CD 3.32Å; P73-T75 VanDerWaalsContact C-N 3.34Å; P73-T75 PolarHBondContact O-N 2.78Å |
| 74 | M | 41.8 | Very low | 51.9 | Low | 188 Ų | 188 | 135.3 Ų | 135.3 | 93% | 0.926 | 78% | 0.781 | S | S | * | * | | | trans | -64.3 | 97 | 167.4 | -84.9 | 174.2 | 63.5 | 0 | 0 | 108.4 | T72 S76 | T72-M74 PolarHBondContact O-N 2.87Å; M74-S76 PolarHBondContact O-N 2.84Å; M74-S76 VanDerWaalsContact O-N 3.14Å |
| 75 | T | 40.5 | Very low | 50.5 | Low | 132 Ų | 132 | 131.2 Ų | 131.2 | 81% | 0.81 | 78% | 0.78 | S | S | * | * | | | trans | -75.1 | 97.8 | 169.9 | 55.3 | 0 | 0 | 0 | 0 | 108.6 | P73 | P73-T75 VanDerWaalsContact C-N 3.34Å; P73-T75 PolarHBondContact O-N 2.78Å |
| 76 | S | 50.1 | Low | 49.7 | Very low | 119 Ų | 119 | 134.7 Ų | 134.7 | 83% | 0.832 | 80% | 0.795 | S | S | * | * | | | trans | -78 | 113.1 | 166.3 | 47.9 | 0 | 0 | 0 | 0 | 109.2 | M74 | M74-S76 PolarHBondContact O-N 2.84Å; M74-S76 VanDerWaalsContact O-N 3.14Å |
| 77 | A | 43.5 | Very low | 49.3 | Very low | 93 Ų | 93 | 133.5 Ų | 133.5 | 77% | 0.769 | 79% | 0.793 | S | S | * | * | | | trans | -114.8 | 127.3 | 169.4 | 0 | 0 | 0 | 0 | 0 | 109.7 | | |
| 78 | P | 60.5 | Low | 49.3 | Very low | 120 Ų | 120 | 134.4 Ų | 134.4 | 78% | 0.779 | 80% | 0.799 | S | S | * | * | | | trans | -93.5 | 121.7 | -172 | 33.9 | -29.3 | 0 | 0 | 0 | 110.6 | | |
| 79 | R | 41 | Very low | 48.9 | Very low | 245 Ų | 245 | 131.5 Ų | 131.5 | 93% | 0.925 | 79% | 0.792 | S | S | * | * | | | trans | -146.1 | 101.9 | 164 | -73.8 | -159.3 | -174.6 | 179.6 | 4.4 | 113.4 | | |
| 80 | T | 47.7 | Very low | 48.3 | Very low | 153 Ų | 153 | 134.9 Ų | 134.9 | 94% | 0.939 | 80% | 0.8 | S | S | * | * | | | trans | 5.2 | 120.6 | 131.8 | -49 | 0 | 0 | 0 | 0 | 116.9 | | |
| 81 | G | 39.4 | Very low | 48.6 | Very low | 74 Ų | 74 | 135.8 Ų | 135.8 | 76% | 0.763 | 80% | 0.802 | S | S | * | * | | | trans | 162.2 | 91.7 | 163.5 | 0 | 0 | 0 | 0 | 0 | 115.1 | | |
| 82 | S | 53.7 | Low | 47.9 | Very low | 119 Ų | 119 | 135.3 Ų | 135.3 | 83% | 0.832 | 80% | 0.801 | S | S | * | * | | | trans | -44 | 130.6 | 176.4 | 178.6 | 0 | 0 | 0 | 0 | 117.2 | | |
| 83 | V | 48.8 | Very low | 48 | Very low | 143 Ų | 143 | 139.3 Ų | 139.3 | 87% | 0.867 | 81% | 0.809 | S | S | * | * | | | trans | -142.5 | 127.6 | 145.2 | -171.9 | 0 | 0 | 0 | 0 | 107.4 | | |
| 84 | R | 58.7 | Low | 48 | Very low | 235 Ų | 235 | 143 Ų | 143 | 89% | 0.887 | 82% | 0.823 | S | S | * | * | | | trans | -40.6 | 153.5 | -167.7 | -107.6 | -179.2 | 172.9 | 167.5 | -3.2 | 117.2 | | |
| 85 | P | 47.3 | Very low | 48.3 | Very low | 110 Ų | 110 | 145.3 Ų | 145.3 | 71% | 0.714 | 82% | 0.821 | S | S | * | * | P | Polyproline II helix | trans | -77.6 | 139.9 | -160.3 | 33.6 | -33.3 | 0 | 0 | 0 | 112.6 | | |
| 86 | P | 49.9 | Very low | 49 | Very low | 111 Ų | 111 | 148.9 Ų | 148.9 | 72% | 0.721 | 82% | 0.82 | S | S | * | * | P | Polyproline II helix | trans | -89.3 | 128.3 | 167.1 | 32 | -26.2 | 0 | 0 | 0 | 110 | S88 | P86-S88 PolarHBondContact O-N 2.98Š|
| 87 | D | 55.3 | Low | 48.6 | Very low | 162 Ų | 162 | 150.9 Ų | 150.9 | 87% | 0.866 | 82% | 0.82 | S | S | * | * | S | Bend | trans | -63.7 | 121.5 | 171.4 | -72.1 | -35.6 | 0 | 0 | 0 | 109.7 | | |
| 88 | S | 51.7 | Low | 49.2 | Very low | 106 Ų | 106 | 152.8 Ų | 152.8 | 74% | 0.741 | 81% | 0.813 | S | S | * | * | S | Bend | trans | 66.6 | 106.6 | 162.2 | -177.5 | 0 | 0 | 0 | 0 | 118.5 | P86 | P86-S88 PolarHBondContact O-N 2.98Š|
| 89 | S | 50.5 | Low | 48.1 | Very low | 110 Ų | 110 | 156.1 Ų | 156.1 | 77% | 0.769 | 82% | 0.816 | S | S | * | * | | | trans | 76.1 | 106.1 | 145.1 | 69.3 | 0 | 0 | 0 | 0 | 118.7 | | |
| 90 | M | 39.8 | Very low | 48.4 | Very low | 171 Ų | 171 | 151 Ų | 151 | 84% | 0.842 | 81% | 0.807 | S | S | * | * | | | trans | -65 | 129.3 | -177.6 | -90 | -92.7 | 159.5 | 0 | 0 | 114.5 | | |
| 91 | T | 51.7 | Low | 48 | Very low | 121 Ų | 121 | 148.9 Ų | 148.9 | 74% | 0.742 | 80% | 0.798 | S | S | * | * | | | trans | -128.9 | 119.4 | 154.7 | 42.6 | 0 | 0 | 0 | 0 | 109.1 | K93 | T91-K93 PolarHBondContact O-N 3.39Š|
| 92 | P | 38.8 | Very low | 48.5 | Very low | 122 Ų | 122 | 148.7 Ų | 148.7 | 79% | 0.792 | 80% | 0.796 | S | S | * | * | | | trans | -89 | 104.6 | 174.3 | 30.1 | -27 | 0 | 0 | 0 | 110.3 | L94 | P92-L94 PolarHBondContact O-N 2.95Š|
| 93 | K | 48.7 | Very low | 48.2 | Very low | 195 Ų | 195 | 152 Ų | 152 | 85% | 0.848 | 80% | 0.798 | S | S | * | * | | | trans | -74.8 | 112.4 | 170.3 | -79.3 | -95.1 | -179.9 | 170.8 | 0 | 110.4 | T91 R95 | T91-K93 PolarHBondContact O-N 3.39Å; K93-R95 PolarHBondContact O-N 3.25Å |
| 94 | L | 48.3 | Very low | 48.9 | Very low | 174 Ų | 174 | 154.4 Ų | 154.4 | 91% | 0.911 | 80% | 0.797 | S | S | * | * | | | trans | -41.3 | 120.4 | 165.1 | -98.2 | 138.3 | 0 | 0 | 0 | 112.9 | P92 | P92-L94 PolarHBondContact O-N 2.95Š|
| 95 | R | 48.5 | Very low | 48.2 | Very low | 236 Ų | 236 | 149.6 Ų | 149.6 | 89% | 0.891 | 80% | 0.796 | S | S | * | * | | | trans | -117.3 | 89.2 | 163.5 | -139.2 | -171.4 | -63.6 | 141.8 | -1.5 | 110.3 | K93 L97 | K93-R95 PolarHBondContact O-N 3.25Å; R95-L97 PolarHBondContact O-N 3.23Å |
| 96 | R | 54.5 | Low | 48.6 | Very low | 208 Ų | 208 | 149.9 Ų | 149.9 | 79% | 0.785 | 80% | 0.801 | S | S | * | * | | | trans | 8.6 | 93.2 | 149.3 | -168.3 | 178.8 | -64.4 | -163.4 | -1.1 | 116.1 | Q98 | R96-Q98 HydrophobicContact CG-CG 3.97Š|
| 97 | L | 41.8 | Very low | 48.3 | Very low | 161 Ų | 161 | 148.1 Ų | 148.1 | 84% | 0.843 | 80% | 0.803 | S | S | * | * | | | trans | -94.3 | 100.8 | 153.6 | -102.8 | 134 | 0 | 0 | 0 | 107.5 | R95 F99 | R95-L97 PolarHBondContact O-N 3.23Å; L97-F99 PolarHBondContact O-N 2.9Å |
| 98 | Q | 57 | Low | 48 | Very low | 133 Ų | 133 | 144.4 Ų | 144.4 | 62% | 0.621 | 80% | 0.803 | S | S | * | * | | | trans | -66.9 | 108 | 168.3 | -79 | -102 | 8.6 | 0 | 0 | 108.1 | R96 | R96-Q98 HydrophobicContact CG-CG 3.97Š|
| 99 | F | 36.8 | Very low | 47.6 | Very low | 190 Ų | 190 | 144.6 Ų | 144.6 | 83% | 0.833 | 80% | 0.803 | S | S | * | * | | | trans | -106 | 102.2 | 157.4 | -116.5 | -88.5 | 0 | 0 | 0 | 107.5 | L97 | L97-F99 PolarHBondContact O-N 2.9Š|
| 100 | N | 47.2 | Very low | 47.8 | Very low | 137 Ų | 137 | 145.9 Ų | 145.9 | 73% | 0.733 | 81% | 0.806 | S | S | * | * | | | trans | -72.9 | 122.2 | 159.8 | -85 | -76.1 | 0 | 0 | 0 | 107.5 | | |
| 101 | S | 39.3 | Very low | 48.1 | Very low | 109 Ų | 109 | 144.5 Ų | 144.5 | 76% | 0.762 | 80% | 0.797 | S | S | * | * | | | trans | -155.4 | 104.4 | 140.9 | -162.4 | 0 | 0 | 0 | 0 | 106.9 | | |
| 102 | G | 50.5 | Low | 48.2 | Very low | 69 Ų | 69 | 146.2 Ų | 146.2 | 71% | 0.711 | 80% | 0.801 | S | S | * | * | | | trans | -71.6 | 136.7 | 172.9 | 0 | 0 | 0 | 0 | 0 | 110 | | |
| 103 | E | 46.5 | Very low | 48.6 | Very low | 188 Ų | 188 | 147.5 Ų | 147.5 | 88% | 0.879 | 80% | 0.801 | S | S | * | * | | | trans | -155.1 | 130.3 | 151.6 | -121.1 | 172.9 | 128.7 | 0 | 0 | 109.5 | | |
| 104 | K | 64.1 | Low | 48.6 | Very low | 194 Ų | 194 | 146.5 Ų | 146.5 | 84% | 0.843 | 80% | 0.797 | S | S | * | * | | | trans | -67.6 | 147.8 | 178.3 | -83.8 | 174.5 | 160 | 178.8 | 0 | 110.4 | S106 | K104-S106 PolarHBondContact O-N 3.14Š|
| 105 | P | 44.5 | Very low | 48.7 | Very low | 135 Ų | 135 | 144.4 Ų | 144.4 | 88% | 0.877 | 79% | 0.791 | S | S | * | * | | | trans | -77.9 | 107.8 | 157.7 | 31.2 | -25.8 | 0 | 0 | 0 | 108.1 | | |
| 106 | S | 55.6 | Low | 48.6 | Very low | 116 Ų | 116 | 139.9 Ų | 139.9 | 81% | 0.811 | 78% | 0.78 | S | S | * | * | | | trans | -104.6 | 133.5 | 166.8 | 176.8 | 0 | 0 | 0 | 0 | 109.2 | K104 | K104-S106 PolarHBondContact O-N 3.14Š|
| 107 | G | 43.6 | Very low | 48.3 | Very low | 73 Ų | 73 | 136.8 Ų | 136.8 | 75% | 0.753 | 78% | 0.779 | S | S | * | * | | | trans | 96.5 | 113.5 | 153.6 | 0 | 0 | 0 | 0 | 0 | 115.1 | | |
| 108 | G | 47.8 | Very low | 48.4 | Very low | 84 Ų | 84 | 137.5 Ų | 137.5 | 87% | 0.866 | 78% | 0.775 | S | S | * | * | | | trans | -76.7 | 177.9 | 176.2 | 0 | 0 | 0 | 0 | 0 | 114.8 | | |
| 109 | C | 43.9 | Very low | 48.3 | Very low | 110 Ų | 110 | 135.6 Ų | 135.6 | 74% | 0.743 | 78% | 0.777 | S | S | * | * | | | trans | -150.7 | 101.7 | 161.5 | -171.6 | 0 | 0 | 0 | 0 | 109 | | |
| 110 | V | 54.1 | Low | 49.2 | Very low | 137 Ų | 137 | 134.6 Ų | 134.6 | 83% | 0.83 | 78% | 0.775 | S | S | * | * | | | trans | -73.9 | 124.9 | 161.8 | -91.1 | 0 | 0 | 0 | 0 | 108.3 | | |
| 111 | H | 47.8 | Very low | 49.6 | Very low | 143 Ų | 143 | 132.5 Ų | 132.5 | 66% | 0.662 | 77% | 0.77 | S | S | * | * | | | trans | -127.3 | 109.8 | 161.7 | 53.9 | -91.4 | 0 | 0 | 0 | 109.7 | | |
| 112 | N | 52.9 | Low | 50.4 | Low | 156 Ų | 156 | 132.8 Ų | 132.8 | 83% | 0.834 | 77% | 0.77 | S | S | * | * | | | trans | -72.1 | 119 | 168.4 | -83.5 | -93.5 | 0 | 0 | 0 | 108.3 | | |
| 113 | L | 48.3 | Very low | 50.8 | Low | 149 Ų | 149 | 140 Ų | 140 | 78% | 0.78 | 78% | 0.777 | S | S | * | * | | | trans | -103.3 | 97 | 166.1 | -72.6 | 167.5 | 0 | 0 | 0 | 108.6 | T115 | L113-T115 PolarHBondContact O-N 3.28Å; L113-T115 VanDerWaalsContact O-N 3.16Å |
| 114 | K | 47 | Very low | 51.4 | Low | 175 Ų | 175 | 141.5 Ų | 141.5 | 76% | 0.761 | 78% | 0.776 | S | S | * | * | | | trans | -61.2 | 104.7 | 169.9 | 177.5 | 176.7 | 171.4 | 177.9 | 0 | 108.8 | Q116 | K114-Q116 PolarHBondContact O-N 3.31Š|
| 115 | T | 51 | Low | 51.7 | Low | 130 Ų | 130 | 137.9 Ų | 137.9 | 80% | 0.798 | 77% | 0.773 | S | S | * | * | | | trans | -66.2 | 97.7 | 172.8 | -28.8 | 0 | 0 | 0 | 0 | 109.2 | L113 L117 | L113-T115 PolarHBondContact O-N 3.28Å; L113-T115 VanDerWaalsContact O-N 3.16Å; T115-L117 PolarHBondContact O-N 3.4Å |
| 116 | Q | 47.4 | Very low | 51.6 | Low | 140 Ų | 140 | 134.8 Ų | 134.8 | 65% | 0.654 | 77% | 0.765 | S | S | * | * | | | trans | -83 | 98.6 | 166.9 | -77.6 | -103.9 | 68.2 | 0 | 0 | 108 | K114 F118 | K114-Q116 PolarHBondContact O-N 3.31Å; Q116-F118 PolarHBondContact O-N 3.4Å |
| 117 | L | 46.4 | Very low | 51.7 | Low | 144 Ų | 144 | 139.3 Ų | 139.3 | 75% | 0.754 | 79% | 0.792 | S | S | * | * | | | trans | -70.5 | 99.1 | 174.1 | -159.5 | 92.8 | 0 | 0 | 0 | 108.8 | T115 S119 | T115-L117 PolarHBondContact O-N 3.4Å; L117-S119 VanDerWaalsContact C-N 3.34Å; L117-S119 PolarHBondContact O-N 3.4Å; L117-S119 VanDerWaalsContact O-N 3.14Å |
| 118 | F | 45 | Very low | 52.1 | Low | 175 Ų | 175 | 142.7 Ų | 142.7 | 77% | 0.768 | 79% | 0.794 | S | S | * | * | | | trans | -80.7 | 85 | 166.5 | -94.5 | -83.1 | 0 | 0 | 0 | 109.3 | Q116 | Q116-F118 PolarHBondContact O-N 3.4Š|
| 119 | S | 54.7 | Low | 52.3 | Low | 94 Ų | 94 | 145.7 Ų | 145.7 | 66% | 0.657 | 79% | 0.79 | S | S | * | * | | | trans | -88.6 | 98.6 | 160.1 | 56.5 | 0 | 0 | 0 | 0 | 108.3 | L117 | L117-S119 VanDerWaalsContact C-N 3.34Å; L117-S119 PolarHBondContact O-N 3.4Å; L117-S119 VanDerWaalsContact O-N 3.14Å |
| 120 | Q | 54.8 | Low | 52.8 | Low | 169 Ų | 169 | 147.7 Ų | 147.7 | 79% | 0.79 | 79% | 0.793 | S | S | * | * | | | trans | -119.4 | 110.3 | 159.7 | -70.2 | -154.3 | 70.1 | 0 | 0 | 109.1 | | |
| 121 | S | 57.1 | Low | 52.7 | Low | 92 Ų | 92 | 148.4 Ų | 148.4 | 64% | 0.643 | 79% | 0.79 | S | S | * | * | | | trans | -59.4 | 140.6 | 175.1 | 161.1 | 0 | 0 | 0 | 0 | 111.2 | Y123 | S121-Y123 PolarHBondContact O-N 3.23Š|
| 122 | P | 55.7 | Low | 53 | Low | 116 Ų | 116 | 148.7 Ų | 148.7 | 75% | 0.753 | 80% | 0.798 | S | S | * | * | | | trans | -78.9 | 112.4 | 164.7 | 28.6 | -27.4 | 0 | 0 | 0 | 109.7 | | |
| 123 | Y | 57.9 | Low | 53 | Low | 219 Ų | 219 | 148.2 Ų | 148.2 | 86% | 0.859 | 80% | 0.796 | S | S | * | * | P | Polyproline II helix | trans | -64.3 | 125 | 161.3 | -86.9 | -97.7 | 0 | 0 | 0 | 109.2 | S121 | S121-Y123 PolarHBondContact O-N 3.23Š|
| 124 | Y | 60.9 | Low | 53.4 | Low | 221 Ų | 221 | 148.1 Ų | 148.1 | 87% | 0.867 | 80% | 0.797 | S | S | * | * | P | Polyproline II helix | trans | -87.3 | 132.8 | 169.2 | -121.1 | -88 | 0 | 0 | 0 | 109.5 | | |
| 125 | P | 68.9 | Low | 53.9 | Low | 118 Ų | 118 | 146.1 Ų | 146.1 | 77% | 0.766 | 80% | 0.8 | S | S | * | * | P | Polyproline II helix | trans | -99.7 | 134.7 | 165 | 33.8 | -24.6 | 0 | 0 | 0 | 111.5 | | |
| 126 | G | 43 | Very low | 54.1 | Low | 70 Ų | 70 | 147.4 Ų | 147.4 | 72% | 0.722 | 80% | 0.8 | S | S | * | * | | | trans | 121.5 | 153.9 | 154.6 | 0 | 0 | 0 | 0 | 0 | 115.9 | | |
| 127 | P | 57.3 | Low | 54.7 | Low | 211 Ų | 211 | 148.1 Ų | 148.1 | 100% | 1.37 | 81% | 0.814 | S | S | * | * | | | cis | -96.7 | 0 | 8 | 21.1 | -4.6 | 0 | 0 | 0 | 115.7 | | |