FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-10-17
All entries: 77277
Number of unique PDB entries: 32023
FMODB ID: 65JJZ
Calculation Name: 2H2J-A-Xray549
Preferred Name:
Target Type:
Ligand Name: sinefungin | n-methyl-lysine
Ligand 3-letter code: SFG | MLZ
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2H2J
Chain ID: A
UniProt ID: Q43088
Base Structure: X-ray
Registration Date: 2025-10-12
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 426 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7175571.575788 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7007042.74036 |
| FMO2-HF: Total energy | -168528.835428 |
| FMO2-MP2: Total energy | -169028.130715 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:50:LEU)
Summations of interaction energy for
fragment #1(A:50:LEU)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -204.168 | -200.753 | 15.459 | -7.247 | -11.626 | -0.082 |
Interaction energy analysis for fragmet #1(A:50:LEU)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 52 | PRO | 0 | 0.043 | 0.023 | 3.646 | -1.837 | -0.224 | -0.012 | -0.606 | -0.996 | 0.000 |
| 5 | A | 54 | VAL | 0 | 0.075 | 0.033 | 2.216 | 0.108 | 0.241 | 3.416 | -0.665 | -2.884 | -0.005 |
| 6 | A | 55 | GLN | 0 | -0.024 | -0.021 | 1.806 | -34.254 | -35.104 | 9.578 | -4.678 | -4.050 | -0.062 |
| 7 | A | 56 | THR | 0 | -0.011 | -0.011 | 5.059 | 4.018 | 4.117 | -0.001 | -0.009 | -0.089 | 0.000 |
| 25 | A | 74 | LYS | 1 | 0.929 | 0.972 | 4.066 | 35.036 | 35.159 | -0.001 | -0.014 | -0.109 | 0.000 |
| 26 | A | 75 | ALA | 0 | 0.071 | 0.044 | 3.494 | 1.043 | 1.384 | 0.022 | -0.113 | -0.250 | 0.000 |
| 27 | A | 76 | SER | 0 | -0.121 | -0.067 | 2.316 | -7.484 | -6.011 | 2.011 | -1.482 | -2.001 | -0.012 |
| 28 | A | 77 | VAL | 0 | 0.020 | 0.005 | 2.685 | 0.633 | 0.815 | 0.443 | 0.376 | -1.001 | -0.003 |
| 29 | A | 78 | VAL | 0 | -0.060 | -0.014 | 4.817 | 0.256 | 0.315 | -0.001 | -0.007 | -0.050 | 0.000 |
| 33 | A | 82 | LEU | 0 | -0.071 | -0.049 | 3.799 | -4.370 | -4.128 | 0.004 | -0.049 | -0.196 | 0.000 |
| 4 | A | 53 | ALA | 0 | 0.079 | 0.066 | 6.416 | 1.891 | 1.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 57 | PHE | 0 | 0.016 | 0.013 | 6.887 | 2.300 | 2.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 58 | TRP | 0 | -0.009 | -0.018 | 5.218 | 1.029 | 1.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 59 | LYS | 1 | 0.904 | 0.957 | 7.369 | 27.090 | 27.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 60 | TRP | 0 | 0.068 | 0.040 | 10.208 | 1.146 | 1.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 61 | LEU | 0 | 0.048 | 0.014 | 9.421 | 1.452 | 1.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 62 | GLN | 0 | -0.067 | -0.040 | 10.313 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 63 | GLU | -1 | -0.995 | -0.996 | 13.329 | -18.992 | -18.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 64 | GLU | -1 | -0.830 | -0.880 | 15.461 | -13.961 | -13.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 65 | GLY | 0 | -0.036 | -0.019 | 16.715 | 0.950 | 0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 66 | VAL | 0 | -0.026 | -0.006 | 14.047 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 67 | ILE | 0 | -0.029 | -0.007 | 9.600 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 68 | THR | 0 | 0.001 | -0.014 | 13.401 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 69 | ALA | 0 | -0.005 | -0.007 | 14.609 | -0.857 | -0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 70 | LYS | 1 | 0.903 | 0.951 | 16.699 | 13.288 | 13.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 71 | THR | 0 | 0.072 | 0.048 | 13.066 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 72 | PRO | 0 | 0.001 | 0.015 | 12.838 | -1.381 | -1.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 73 | VAL | 0 | 0.014 | -0.001 | 9.189 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 79 | THR | 0 | -0.034 | -0.026 | 8.566 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 80 | GLU | -1 | -0.733 | -0.847 | 11.573 | -18.942 | -18.942 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 81 | GLY | 0 | 0.040 | 0.028 | 9.287 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 83 | GLY | 0 | 0.091 | 0.056 | 6.203 | 2.593 | 2.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 84 | LEU | 0 | -0.045 | -0.016 | 6.143 | -3.299 | -3.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 85 | VAL | 0 | 0.008 | 0.004 | 6.870 | 1.537 | 1.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 86 | ALA | 0 | 0.028 | 0.022 | 8.697 | -1.002 | -1.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 87 | LEU | 0 | -0.092 | -0.056 | 7.611 | -1.139 | -1.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 88 | LYS | 1 | 0.877 | 0.922 | 11.031 | 16.858 | 16.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 89 | ASP | -1 | -0.836 | -0.917 | 14.855 | -15.406 | -15.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 90 | ILE | 0 | -0.018 | 0.007 | 13.668 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 91 | SER | 0 | 0.037 | 0.009 | 18.179 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 92 | ARG | 1 | 0.959 | 0.988 | 21.026 | 10.001 | 10.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 93 | ASN | 0 | -0.060 | -0.045 | 22.841 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 94 | ASP | -1 | -0.946 | -0.951 | 19.660 | -13.156 | -13.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 95 | VAL | 0 | -0.008 | -0.012 | 19.270 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 96 | ILE | 0 | -0.010 | 0.005 | 13.504 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 97 | LEU | 0 | -0.019 | -0.028 | 12.927 | -0.986 | -0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 98 | GLN | 0 | 0.013 | 0.018 | 16.031 | 1.049 | 1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 99 | VAL | 0 | 0.018 | 0.033 | 15.716 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 100 | PRO | 0 | 0.031 | -0.005 | 18.363 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 101 | LYS | 1 | 0.878 | 0.921 | 21.275 | 9.799 | 9.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 102 | ARG | 1 | 0.745 | 0.853 | 19.748 | 13.658 | 13.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 103 | LEU | 0 | -0.038 | -0.034 | 16.781 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 104 | TRP | 0 | 0.009 | 0.006 | 19.471 | -0.618 | -0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 105 | ILE | 0 | -0.009 | 0.001 | 19.343 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 106 | ASN | 0 | -0.015 | -0.028 | 22.791 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 107 | PRO | 0 | 0.051 | 0.010 | 26.087 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 108 | ASP | -1 | -0.821 | -0.888 | 29.149 | -9.268 | -9.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 109 | ALA | 0 | -0.020 | -0.009 | 25.495 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 110 | VAL | 0 | 0.000 | 0.006 | 26.771 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 111 | ALA | 0 | 0.020 | 0.025 | 29.080 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 112 | ALA | 0 | -0.055 | -0.026 | 30.005 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 113 | SER | 0 | -0.029 | -0.025 | 28.843 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 114 | GLU | -1 | -0.893 | -0.948 | 29.941 | -9.551 | -9.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 115 | ILE | 0 | 0.006 | 0.001 | 28.420 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 116 | GLY | 0 | 0.045 | 0.045 | 32.420 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 117 | ARG | 1 | 0.871 | 0.920 | 33.607 | 8.114 | 8.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 118 | VAL | 0 | -0.012 | 0.002 | 34.581 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 119 | CYS | 0 | -0.027 | -0.011 | 32.609 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 120 | SER | 0 | -0.035 | -0.020 | 34.864 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 121 | GLU | -1 | -0.927 | -0.962 | 37.479 | -6.965 | -6.965 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 122 | LEU | 0 | -0.039 | 0.000 | 33.790 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 123 | LYS | 1 | 0.889 | 0.929 | 34.530 | 7.963 | 7.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 124 | PRO | 0 | 0.031 | 0.010 | 30.971 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 125 | TRP | 0 | 0.069 | 0.014 | 28.456 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 126 | LEU | 0 | 0.002 | 0.010 | 28.472 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 127 | SER | 0 | 0.001 | -0.002 | 30.244 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 128 | VAL | 0 | 0.005 | -0.003 | 24.619 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 129 | ILE | 0 | -0.002 | 0.008 | 25.488 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 130 | LEU | 0 | 0.037 | 0.016 | 25.778 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 131 | PHE | 0 | 0.007 | 0.000 | 22.751 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 132 | LEU | 0 | -0.008 | -0.006 | 19.980 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 133 | ILE | 0 | 0.014 | 0.011 | 21.596 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 134 | ARG | 1 | 0.799 | 0.883 | 23.494 | 10.203 | 10.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 135 | GLU | -1 | -0.843 | -0.898 | 21.306 | -12.323 | -12.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 136 | ARG | 1 | 0.869 | 0.952 | 17.991 | 13.783 | 13.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 137 | SER | 0 | 0.002 | 0.002 | 19.527 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 138 | ARG | 1 | 0.724 | 0.835 | 22.168 | 11.931 | 11.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 139 | GLU | -1 | -0.863 | -0.930 | 20.324 | -15.032 | -15.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 140 | ASP | -1 | -0.853 | -0.901 | 20.782 | -12.495 | -12.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 141 | SER | 0 | -0.001 | -0.021 | 19.654 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 142 | VAL | 0 | -0.016 | -0.013 | 19.215 | -0.687 | -0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 143 | TRP | 0 | 0.005 | 0.017 | 16.521 | -0.930 | -0.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 144 | LYS | 1 | 0.819 | 0.913 | 15.461 | 14.984 | 14.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 145 | HIS | 0 | -0.029 | -0.030 | 11.127 | -0.815 | -0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 146 | TYR | 0 | -0.020 | -0.028 | 10.873 | -1.569 | -1.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 147 | PHE | 0 | 0.078 | 0.026 | 12.147 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 148 | GLY | 0 | -0.018 | 0.008 | 10.860 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 149 | ILE | 0 | -0.118 | -0.063 | 6.095 | -3.075 | -3.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 150 | LEU | 0 | -0.024 | -0.004 | 9.221 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 151 | PRO | 0 | -0.012 | 0.002 | 11.032 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 152 | GLN | 0 | -0.011 | -0.018 | 13.040 | 1.384 | 1.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 153 | GLU | -1 | -0.847 | -0.900 | 15.772 | -12.730 | -12.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 154 | THR | 0 | -0.065 | -0.034 | 15.669 | -0.811 | -0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 155 | ASP | -1 | -0.746 | -0.838 | 17.555 | -14.133 | -14.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 156 | SER | 0 | -0.050 | -0.019 | 19.944 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 157 | THR | 0 | 0.054 | -0.003 | 22.290 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 158 | ILE | 0 | -0.071 | -0.039 | 23.373 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 159 | TYR | 0 | -0.059 | -0.058 | 20.684 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 160 | TRP | 0 | -0.037 | -0.009 | 23.044 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 161 | SER | 0 | -0.039 | -0.039 | 25.937 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 162 | GLU | -1 | -0.925 | -0.967 | 28.275 | -8.571 | -8.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 163 | GLU | -1 | -0.865 | -0.932 | 29.488 | -9.732 | -9.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 164 | GLU | -1 | -0.821 | -0.893 | 24.543 | -11.593 | -11.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 165 | LEU | 0 | -0.020 | -0.015 | 28.885 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 166 | GLN | 0 | -0.028 | -0.017 | 31.245 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 167 | GLU | -1 | -0.804 | -0.862 | 29.931 | -8.862 | -8.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 168 | LEU | 0 | -0.012 | -0.001 | 28.980 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 169 | GLN | 0 | 0.001 | 0.010 | 33.065 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 170 | GLY | 0 | -0.001 | 0.000 | 36.815 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 171 | SER | 0 | -0.045 | -0.035 | 34.478 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 172 | GLN | 0 | -0.018 | -0.004 | 36.453 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 173 | LEU | 0 | 0.030 | 0.022 | 28.449 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 174 | LEU | 0 | 0.029 | 0.025 | 32.814 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 175 | LYS | 1 | 0.912 | 0.956 | 33.832 | 7.437 | 7.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 176 | THR | 0 | -0.004 | 0.006 | 32.496 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 177 | THR | 0 | -0.033 | -0.030 | 29.141 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 178 | VAL | 0 | 0.016 | 0.011 | 31.534 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 179 | SER | 0 | 0.000 | -0.007 | 34.145 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 180 | VAL | 0 | -0.034 | -0.018 | 29.296 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 181 | LYS | 1 | 0.945 | 0.974 | 28.887 | 9.732 | 9.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 182 | GLU | -1 | -0.946 | -0.972 | 31.447 | -7.663 | -7.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 183 | TYR | 0 | 0.010 | -0.001 | 33.858 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 184 | VAL | 0 | 0.016 | 0.004 | 28.496 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 185 | LYS | 1 | 0.992 | 1.007 | 31.999 | 8.310 | 8.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 186 | ASN | 0 | -0.022 | -0.016 | 33.166 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 187 | GLU | -1 | -0.845 | -0.907 | 33.954 | -7.748 | -7.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 188 | CYS | 0 | -0.033 | -0.018 | 30.624 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 189 | LEU | 0 | 0.008 | 0.001 | 33.010 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 190 | LYS | 1 | 0.892 | 0.953 | 35.687 | 7.618 | 7.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 191 | LEU | 0 | 0.020 | 0.014 | 31.702 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 192 | GLU | -1 | -0.923 | -0.961 | 34.030 | -8.641 | -8.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 193 | GLN | 0 | -0.036 | -0.026 | 35.300 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 194 | GLU | -1 | -0.935 | -0.962 | 38.603 | -7.201 | -7.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 195 | ILE | 0 | -0.045 | -0.020 | 34.367 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 196 | ILE | 0 | 0.001 | 0.004 | 30.932 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 197 | LEU | 0 | 0.002 | 0.001 | 34.596 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 198 | PRO | 0 | -0.043 | -0.018 | 37.345 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 199 | ASN | 0 | -0.082 | -0.039 | 35.639 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 200 | LYS | 1 | 1.038 | 1.016 | 34.921 | 7.276 | 7.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 201 | ARG | 1 | 0.894 | 0.952 | 35.187 | 8.400 | 8.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 202 | LEU | 0 | -0.064 | -0.032 | 32.295 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 203 | PHE | 0 | 0.035 | 0.016 | 28.963 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 204 | PRO | 0 | -0.015 | -0.007 | 29.184 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 205 | ASP | -1 | -0.904 | -0.940 | 27.196 | -10.705 | -10.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 206 | PRO | 0 | -0.058 | -0.039 | 29.640 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 207 | VAL | 0 | 0.009 | 0.012 | 27.404 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 208 | THR | 0 | -0.013 | -0.025 | 26.369 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 209 | LEU | 0 | 0.021 | -0.014 | 27.948 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 210 | ASP | -1 | -0.855 | -0.911 | 24.132 | -11.177 | -11.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 211 | ASP | -1 | -0.833 | -0.898 | 23.323 | -12.398 | -12.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 212 | PHE | 0 | 0.018 | -0.012 | 24.075 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 213 | PHE | 0 | -0.008 | -0.007 | 24.880 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 214 | TRP | 0 | -0.044 | 0.003 | 16.626 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 215 | ALA | 0 | 0.006 | -0.001 | 20.978 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 216 | PHE | 0 | 0.000 | -0.012 | 22.653 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 217 | GLY | 0 | 0.055 | 0.028 | 21.860 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 218 | ILE | 0 | -0.044 | 0.006 | 16.124 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 219 | LEU | 0 | -0.029 | -0.021 | 19.376 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 220 | ARG | 1 | 0.837 | 0.901 | 22.159 | 10.181 | 10.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 221 | SER | 0 | -0.018 | -0.023 | 18.406 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 222 | ARG | 1 | 0.802 | 0.874 | 11.503 | 17.527 | 17.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 223 | ALA | 0 | -0.039 | -0.001 | 18.405 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 224 | PHE | 0 | -0.057 | -0.035 | 16.856 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 225 | SER | 0 | 0.017 | -0.003 | 22.800 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 226 | ARG | 1 | 0.831 | 0.916 | 24.184 | 11.037 | 11.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 227 | LEU | 0 | 0.010 | 0.007 | 28.096 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 228 | ARG | 1 | 0.684 | 0.812 | 27.610 | 9.815 | 9.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 229 | ASN | 0 | 0.073 | 0.006 | 22.820 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 230 | GLU | -1 | -0.802 | -0.871 | 25.244 | -10.422 | -10.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 231 | ASN | 0 | -0.048 | -0.025 | 27.928 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 232 | LEU | 0 | 0.047 | 0.017 | 26.389 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 233 | VAL | 0 | 0.001 | 0.009 | 21.966 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 234 | VAL | 0 | 0.058 | 0.041 | 18.233 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 235 | VAL | 0 | -0.005 | -0.008 | 16.704 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 236 | PRO | 0 | 0.041 | 0.012 | 13.689 | -0.778 | -0.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 237 | MET | 0 | -0.037 | -0.001 | 11.401 | -1.731 | -1.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 238 | ALA | 0 | 0.013 | -0.002 | 11.850 | -0.760 | -0.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 239 | ASP | -1 | -0.736 | -0.856 | 13.319 | -16.315 | -16.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 240 | LEU | 0 | -0.027 | -0.005 | 7.021 | -1.066 | -1.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 241 | ILE | 0 | -0.059 | -0.014 | 10.388 | -0.837 | -0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 242 | ASN | 0 | 0.015 | 0.014 | 10.523 | 1.345 | 1.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 243 | HIS | 0 | 0.040 | 0.010 | 14.236 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 244 | SER | 0 | -0.008 | -0.018 | 17.443 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 245 | ALA | 0 | 0.043 | 0.028 | 19.501 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 246 | GLY | 0 | -0.026 | -0.002 | 21.766 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 247 | VAL | 0 | -0.079 | -0.028 | 19.865 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 248 | THR | 0 | 0.044 | 0.010 | 23.061 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 249 | THR | 0 | -0.039 | -0.026 | 25.630 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 250 | GLU | -1 | -0.834 | -0.910 | 24.783 | -9.891 | -9.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 251 | ASP | -1 | -0.793 | -0.844 | 25.226 | -9.881 | -9.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 252 | HIS | 0 | 0.008 | -0.024 | 20.574 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 253 | ALA | 0 | 0.007 | 0.012 | 21.748 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 254 | TYR | 0 | 0.051 | 0.003 | 23.831 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 255 | GLU | -2 | -1.785 | -1.869 | 24.216 | -20.990 | -20.990 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 267 | TYR | 0 | 0.006 | -0.005 | 27.078 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 268 | LEU | 0 | -0.032 | -0.020 | 21.280 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 269 | PHE | 0 | 0.030 | 0.038 | 19.259 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 270 | SER | 0 | -0.059 | -0.053 | 20.034 | -0.739 | -0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 271 | LEU | 0 | 0.030 | 0.029 | 15.423 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 272 | LYS | 1 | 0.858 | 0.939 | 18.568 | 10.210 | 10.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 273 | SER | 0 | 0.035 | 0.005 | 17.764 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 274 | PRO | 0 | -0.006 | 0.005 | 19.004 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 275 | LEU | 0 | 0.004 | 0.000 | 19.853 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 276 | SER | 0 | -0.057 | -0.040 | 20.022 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 277 | VAL | 0 | -0.002 | 0.016 | 14.350 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 278 | LYS | 1 | 0.879 | 0.923 | 17.193 | 14.223 | 14.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 279 | ALA | 0 | -0.019 | -0.023 | 13.756 | -0.976 | -0.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 280 | GLY | 0 | -0.052 | -0.026 | 10.659 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 281 | GLU | -1 | -0.810 | -0.880 | 11.446 | -16.031 | -16.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 282 | GLN | 0 | 0.020 | 0.005 | 10.615 | -1.738 | -1.738 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 283 | VAL | 0 | -0.056 | -0.032 | 11.602 | 1.293 | 1.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 284 | TYR | 0 | -0.042 | -0.036 | 13.140 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 285 | ILE | 0 | -0.057 | -0.038 | 15.927 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 286 | GLN | 0 | 0.005 | -0.007 | 18.951 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 287 | TYR | 0 | -0.009 | -0.028 | 15.575 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 288 | ASP | -1 | -0.805 | -0.901 | 22.233 | -9.601 | -9.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 289 | LEU | 0 | -0.020 | -0.002 | 26.028 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 290 | ASN | 0 | -0.069 | -0.032 | 28.473 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 291 | LYS | 1 | 0.799 | 0.911 | 25.229 | 10.776 | 10.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 292 | SER | 0 | 0.004 | -0.020 | 29.455 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 293 | ASN | 0 | -0.004 | -0.042 | 27.433 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 294 | ALA | 0 | 0.038 | 0.016 | 27.602 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 295 | GLU | -1 | -0.787 | -0.875 | 28.544 | -9.258 | -9.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 296 | LEU | 0 | -0.072 | -0.027 | 23.612 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 297 | ALA | 0 | 0.053 | 0.027 | 23.410 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 298 | LEU | 0 | -0.007 | 0.009 | 24.787 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 299 | ASP | -1 | -0.818 | -0.874 | 23.871 | -10.695 | -10.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 300 | TYR | 0 | -0.001 | -0.004 | 19.425 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 301 | GLY | 0 | 0.003 | 0.017 | 18.873 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 302 | PHE | 0 | -0.028 | -0.027 | 18.570 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 303 | ILE | 0 | 0.018 | 0.021 | 21.085 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 304 | GLU | -1 | -0.794 | -0.884 | 23.343 | -11.441 | -11.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 305 | PRO | 0 | -0.010 | -0.017 | 24.422 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 306 | ASN | 0 | -0.003 | 0.013 | 27.665 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 307 | GLU | -1 | -0.804 | -0.905 | 29.894 | -8.080 | -8.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 308 | ASN | 0 | -0.028 | -0.024 | 33.198 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 309 | ARG | 1 | 0.730 | 0.834 | 25.573 | 10.441 | 10.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 310 | HIS | 0 | 0.007 | 0.035 | 30.677 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 311 | ALA | 0 | 0.005 | -0.008 | 33.496 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 312 | TYR | 0 | -0.010 | -0.002 | 35.880 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 313 | THR | 0 | -0.036 | -0.006 | 37.397 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 314 | LEU | 0 | -0.002 | 0.001 | 40.102 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 315 | THR | 0 | 0.007 | 0.004 | 43.694 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 316 | LEU | 0 | -0.045 | -0.025 | 45.198 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 317 | GLU | -1 | -0.893 | -0.941 | 48.929 | -5.938 | -5.938 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 318 | ILE | 0 | -0.004 | 0.010 | 51.414 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 319 | SER | 0 | 0.046 | 0.030 | 55.075 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 320 | GLU | -1 | -0.883 | -0.956 | 56.007 | -5.304 | -5.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 321 | SER | 0 | -0.126 | -0.064 | 58.216 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 322 | ASP | -1 | -0.801 | -0.880 | 59.552 | -4.929 | -4.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 323 | PRO | 0 | -0.054 | -0.036 | 61.478 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 324 | PHE | 0 | -0.012 | -0.017 | 63.580 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 325 | PHE | 0 | 0.023 | 0.020 | 56.364 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 326 | ASP | -1 | -0.875 | -0.942 | 60.174 | -4.957 | -4.957 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 327 | ASP | -1 | -0.873 | -0.920 | 61.405 | -4.708 | -4.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 328 | LYS | 1 | 0.758 | 0.857 | 58.751 | 5.017 | 5.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 329 | LEU | 0 | 0.002 | 0.017 | 54.771 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 330 | ASP | -1 | -0.869 | -0.914 | 57.161 | -5.018 | -5.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 331 | VAL | 0 | -0.001 | 0.001 | 58.661 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 332 | ALA | 0 | 0.000 | 0.008 | 53.999 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 333 | GLU | -1 | -0.908 | -0.958 | 53.409 | -5.671 | -5.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 334 | SER | 0 | -0.072 | -0.046 | 54.714 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 335 | ASN | 0 | -0.113 | -0.068 | 55.065 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 336 | GLY | 0 | -0.035 | -0.007 | 51.154 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 337 | PHE | 0 | -0.063 | -0.041 | 47.523 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 338 | ALA | 0 | 0.045 | 0.024 | 49.018 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 339 | GLN | 0 | 0.017 | 0.008 | 50.992 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 340 | THR | 0 | -0.017 | -0.018 | 46.377 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 341 | ALA | 0 | -0.040 | -0.015 | 46.594 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 342 | TYR | 0 | 0.005 | -0.005 | 41.606 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 343 | PHE | 0 | 0.004 | 0.000 | 43.329 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 344 | ASP | -1 | -0.874 | -0.946 | 37.993 | -7.609 | -7.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 345 | ILE | 0 | -0.031 | -0.018 | 40.101 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 346 | PHE | 0 | -0.002 | -0.016 | 32.964 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 347 | TYR | 0 | 0.004 | -0.004 | 36.535 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 348 | ASN | 0 | -0.109 | -0.067 | 37.830 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 349 | ARG | 1 | 0.889 | 0.972 | 34.785 | 8.021 | 8.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 350 | THR | 0 | 0.004 | -0.005 | 41.266 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 351 | LEU | 0 | 0.022 | 0.008 | 43.972 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 352 | PRO | 0 | 0.003 | 0.009 | 42.898 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 353 | PRO | 0 | 0.008 | -0.007 | 45.503 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 354 | GLY | 0 | 0.045 | 0.024 | 47.915 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 355 | LEU | 0 | -0.001 | 0.011 | 46.456 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 356 | LEU | 0 | 0.021 | 0.002 | 49.647 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 357 | PRO | 0 | -0.014 | 0.005 | 52.532 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 358 | TYR | 0 | 0.050 | 0.009 | 51.478 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 359 | LEU | 0 | -0.009 | -0.012 | 50.547 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 360 | ARG | 1 | 0.741 | 0.842 | 54.073 | 5.382 | 5.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 361 | LEU | 0 | 0.018 | 0.020 | 56.100 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 362 | VAL | 0 | 0.013 | 0.006 | 53.675 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 363 | ALA | 0 | -0.027 | -0.018 | 57.066 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 364 | LEU | 0 | -0.030 | -0.001 | 59.173 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 365 | GLY | 0 | 0.027 | 0.007 | 62.231 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 366 | GLY | 0 | -0.006 | -0.015 | 64.845 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 367 | THR | 0 | -0.044 | -0.023 | 68.484 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 368 | ASP | -1 | -0.785 | -0.886 | 65.639 | -4.556 | -4.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 369 | ALA | 0 | 0.023 | 0.022 | 66.376 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 370 | PHE | 0 | -0.020 | -0.001 | 67.437 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 371 | LEU | 0 | -0.030 | -0.018 | 64.973 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 372 | LEU | 0 | 0.000 | 0.002 | 62.440 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 373 | GLU | -1 | -0.889 | -0.937 | 65.914 | -4.346 | -4.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 374 | SER | 0 | 0.003 | -0.012 | 68.187 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 375 | LEU | 0 | -0.081 | -0.028 | 69.196 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 376 | PHE | 0 | 0.006 | -0.007 | 66.427 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 377 | ARG | 1 | 0.782 | 0.878 | 63.657 | 4.691 | 4.691 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 378 | ASP | -1 | -0.900 | -0.938 | 62.933 | -4.793 | -4.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 379 | THR | 0 | -0.068 | -0.053 | 62.921 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 380 | ILE | 0 | -0.021 | -0.004 | 61.100 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 381 | TRP | 0 | 0.035 | 0.011 | 52.773 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 382 | GLY | 0 | 0.063 | 0.034 | 58.737 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 383 | HIS | 0 | 0.003 | -0.009 | 60.446 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 384 | LEU | 0 | -0.012 | 0.017 | 57.851 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 385 | GLU | -1 | -0.887 | -0.951 | 54.278 | -5.589 | -5.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 386 | LEU | 0 | -0.059 | -0.028 | 57.405 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 387 | SER | 0 | -0.042 | 0.006 | 60.064 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 388 | VAL | 0 | 0.046 | 0.025 | 60.957 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 389 | SER | 0 | -0.026 | -0.059 | 63.639 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 390 | ARG | 1 | 0.818 | 0.882 | 63.649 | 4.636 | 4.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 391 | ASP | -1 | -0.893 | -0.943 | 63.550 | -4.622 | -4.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 392 | ASN | 0 | -0.070 | -0.034 | 60.301 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 393 | GLU | -1 | -0.718 | -0.837 | 57.750 | -5.382 | -5.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 394 | GLU | -1 | -0.845 | -0.926 | 58.752 | -4.894 | -4.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 395 | LEU | 0 | -0.056 | -0.017 | 58.734 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 396 | LEU | 0 | -0.003 | -0.001 | 54.601 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 397 | CYS | 0 | -0.056 | -0.022 | 54.637 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 398 | LYS | 1 | 1.023 | 1.014 | 54.249 | 5.051 | 5.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 399 | ALA | 0 | -0.040 | -0.019 | 54.464 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 400 | VAL | 0 | 0.014 | 0.011 | 48.923 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 401 | ARG | 1 | 0.706 | 0.813 | 49.907 | 5.579 | 5.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 402 | GLU | -1 | -0.925 | -0.966 | 50.654 | -5.636 | -5.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 403 | ALA | 0 | -0.004 | 0.006 | 48.458 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 404 | CYS | 0 | -0.040 | -0.020 | 46.182 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 405 | LYS | 1 | 0.859 | 0.923 | 46.177 | 5.579 | 5.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 406 | SER | 0 | -0.041 | -0.018 | 47.667 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 407 | ALA | 0 | 0.001 | 0.001 | 43.075 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 408 | LEU | 0 | -0.028 | -0.019 | 42.204 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 409 | ALA | 0 | -0.038 | -0.008 | 43.584 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 410 | GLY | 0 | -0.005 | 0.006 | 42.586 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 411 | TYR | 0 | -0.081 | -0.068 | 36.848 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 412 | HIS | 0 | -0.061 | -0.030 | 34.787 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 413 | THR | 0 | -0.055 | -0.043 | 36.249 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 414 | THR | 0 | -0.005 | -0.028 | 39.188 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 415 | ILE | 0 | 0.047 | 0.011 | 37.738 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 416 | GLU | -1 | -0.906 | -0.940 | 37.465 | -7.385 | -7.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 417 | GLN | 0 | 0.059 | 0.033 | 37.598 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 418 | ASP | -1 | -0.704 | -0.805 | 33.931 | -8.628 | -8.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 419 | ARG | 1 | 0.830 | 0.887 | 32.925 | 7.705 | 7.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 420 | GLU | -1 | -0.949 | -0.971 | 33.432 | -8.202 | -8.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 421 | LEU | 0 | -0.050 | -0.025 | 31.088 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 422 | LYS | 1 | 0.825 | 0.893 | 28.992 | 8.935 | 8.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 423 | GLU | -1 | -0.988 | -0.967 | 28.940 | -9.521 | -9.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 424 | GLY | 0 | -0.017 | -0.016 | 28.669 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 425 | ASN | 0 | -0.099 | -0.048 | 23.861 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 426 | LEU | 0 | 0.010 | 0.009 | 24.443 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 427 | ASP | -1 | -0.840 | -0.915 | 21.511 | -12.864 | -12.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 428 | SER | 0 | -0.009 | -0.025 | 18.803 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 429 | ARG | 1 | 0.767 | 0.847 | 19.750 | 13.328 | 13.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 430 | LEU | 0 | 0.039 | 0.016 | 23.787 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 431 | ALA | 0 | -0.018 | -0.014 | 23.478 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 432 | ILE | 0 | -0.034 | -0.014 | 21.534 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 433 | ALA | 0 | 0.010 | -0.004 | 25.820 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 434 | VAL | 0 | -0.013 | -0.002 | 28.972 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 435 | GLY | 0 | 0.013 | 0.000 | 28.762 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 436 | ILE | 0 | -0.031 | -0.018 | 28.493 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 437 | ARG | 1 | 0.754 | 0.850 | 31.100 | 9.092 | 9.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 438 | GLU | -1 | -0.783 | -0.872 | 32.933 | -8.537 | -8.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 439 | GLY | 0 | 0.010 | -0.015 | 33.454 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 440 | GLU | -1 | -0.738 | -0.861 | 34.644 | -7.978 | -7.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 441 | LYS | 1 | 0.825 | 0.918 | 36.959 | 8.125 | 8.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 442 | MET | 0 | -0.034 | -0.001 | 34.589 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 443 | VAL | 0 | -0.009 | 0.005 | 37.571 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 444 | LEU | 0 | 0.015 | 0.005 | 40.290 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 445 | GLN | 0 | -0.007 | -0.015 | 42.708 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 446 | GLN | 0 | 0.002 | 0.022 | 41.375 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 447 | ILE | 0 | 0.005 | -0.002 | 42.879 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 448 | ASP | -1 | -0.796 | -0.886 | 46.271 | -5.848 | -5.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 449 | GLY | 0 | 0.051 | 0.025 | 47.943 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 450 | ILE | 0 | -0.046 | -0.022 | 46.195 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 451 | PHE | 0 | 0.003 | -0.026 | 49.012 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 452 | GLU | -1 | -0.866 | -0.903 | 52.254 | -5.562 | -5.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 453 | GLN | 0 | 0.006 | -0.006 | 52.796 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 454 | LYS | 1 | 0.836 | 0.921 | 53.333 | 5.548 | 5.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 455 | GLU | -1 | -0.847 | -0.924 | 56.419 | -5.323 | -5.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 456 | LEU | 0 | -0.080 | -0.028 | 57.087 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 457 | GLU | -1 | -0.934 | -0.966 | 57.098 | -5.240 | -5.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 458 | LEU | 0 | -0.007 | 0.011 | 60.188 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 459 | ASP | -1 | -0.826 | -0.880 | 61.930 | -4.594 | -4.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 460 | GLN | 0 | -0.110 | -0.067 | 60.150 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 461 | LEU | 0 | -0.038 | -0.007 | 59.226 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 462 | GLU | -1 | -0.854 | -0.913 | 63.376 | -4.541 | -4.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 463 | TYR | 0 | 0.011 | -0.007 | 62.441 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 464 | TYR | 0 | 0.022 | 0.004 | 66.302 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 465 | GLN | 0 | -0.004 | -0.007 | 67.750 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 466 | GLU | -1 | -0.839 | -0.906 | 69.559 | -4.372 | -4.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 467 | ARG | 1 | 0.803 | 0.875 | 63.888 | 4.816 | 4.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 468 | ARG | 1 | 0.882 | 0.944 | 69.713 | 4.201 | 4.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 469 | LEU | 0 | -0.027 | -0.019 | 72.567 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 470 | LYS | 1 | 0.805 | 0.903 | 69.506 | 4.467 | 4.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 471 | ASP | -1 | -0.950 | -0.970 | 73.612 | -4.171 | -4.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 472 | LEU | 0 | -0.017 | -0.009 | 75.726 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 473 | GLY | 0 | -0.003 | -0.003 | 78.945 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 474 | LEU | 0 | -0.016 | -0.008 | 81.120 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 475 | CYS | 0 | -0.088 | -0.039 | 82.906 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 476 | GLY | 0 | 0.052 | 0.037 | 84.436 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 477 | GLU | -1 | -0.936 | -0.972 | 85.766 | -3.478 | -3.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 478 | ASN | 0 | -0.037 | -0.032 | 89.290 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 479 | GLY | 0 | 0.077 | 0.030 | 91.166 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 480 | ASP | -1 | -0.825 | -0.912 | 92.171 | -3.234 | -3.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 481 | ILE | 0 | -0.115 | -0.053 | 95.498 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 482 | LEU | 0 | -0.022 | -0.015 | 91.921 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 483 | GLU | -1 | -0.855 | -0.919 | 92.549 | -3.365 | -3.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 484 | ASN | 0 | -0.138 | -0.068 | 96.251 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 485 | LEU | 0 | -0.112 | -0.058 | 98.030 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 486 | TYR | -1 | -1.060 | -1.010 | 93.756 | -3.138 | -3.138 | 0.000 | 0.000 | 0.000 | 0.000 |