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: Y7LK2
Calculation Name: 1XQB-A-Xray549
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1XQB
Chain ID: A
UniProt ID: P44740
Base Structure: X-ray
Registration Date: 2025-10-11
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 | 196 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2086184.186595 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2008078.503215 |
| FMO2-HF: Total energy | -78105.683379 |
| FMO2-MP2: Total energy | -78333.602241 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
| 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. |
| -52.324 | -50.749 | -0.021 | -0.611 | -0.944 | 0 |
Interaction energy analysis for fragmet #1(A:1:MET)
| 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 | 3 | ASP | -1 | -0.854 | -0.919 | 3.821 | -37.654 | -36.079 | -0.021 | -0.611 | -0.944 | 0.000 |
| 4 | A | 4 | LEU | 0 | -0.024 | -0.017 | 6.555 | -1.815 | -1.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | THR | 0 | -0.023 | -0.006 | 8.868 | 2.222 | 2.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | LEU | 0 | -0.012 | -0.004 | 12.365 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | SER | 0 | 0.025 | 0.013 | 15.097 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | PRO | 0 | -0.024 | -0.023 | 18.437 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ILE | 0 | 0.010 | 0.018 | 20.168 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ALA | 0 | 0.003 | -0.004 | 22.849 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | ILE | 0 | -0.010 | 0.015 | 25.192 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | ILE | 0 | -0.032 | -0.006 | 27.911 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | HIS | 0 | 0.012 | 0.006 | 29.766 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | THR | 0 | -0.047 | -0.053 | 32.428 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | PRO | 0 | -0.014 | 0.003 | 34.558 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | TYR | 0 | -0.005 | -0.010 | 32.960 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | LYS | 1 | 0.868 | 0.933 | 33.673 | 8.001 | 8.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | GLU | -1 | -0.855 | -0.915 | 32.742 | -8.394 | -8.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | LYS | 1 | 0.959 | 0.956 | 26.058 | 10.553 | 10.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | PHE | 0 | -0.032 | -0.022 | 31.273 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | SER | 0 | -0.012 | -0.035 | 34.420 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | VAL | 0 | -0.023 | 0.016 | 30.723 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | PRO | 0 | -0.021 | -0.002 | 33.886 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | ARG | 1 | 0.800 | 0.875 | 33.140 | 7.528 | 7.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | GLN | 0 | -0.093 | -0.052 | 33.373 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | PRO | 0 | 0.079 | 0.033 | 32.129 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ASN | 0 | -0.010 | -0.009 | 33.069 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | LEU | 0 | -0.019 | 0.009 | 36.396 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | VAL | 0 | -0.026 | -0.007 | 38.249 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | GLU | -1 | -0.807 | -0.887 | 39.179 | -6.947 | -6.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ASP | -1 | -0.748 | -0.863 | 40.985 | -6.961 | -6.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | GLY | 0 | -0.006 | 0.005 | 37.637 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | VAL | 0 | -0.087 | -0.050 | 35.920 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | GLY | 0 | 0.048 | 0.034 | 33.106 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ILE | 0 | -0.048 | -0.029 | 33.904 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | VAL | 0 | 0.004 | 0.005 | 27.382 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | GLU | -1 | -0.852 | -0.907 | 30.506 | -9.185 | -9.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | LEU | 0 | -0.028 | -0.020 | 25.903 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | LEU | 0 | 0.002 | 0.004 | 25.115 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | PRO | 0 | -0.002 | 0.004 | 27.018 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | PRO | 0 | -0.060 | -0.038 | 23.826 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | TYR | 0 | 0.026 | 0.001 | 19.908 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | ASN | 0 | -0.005 | 0.008 | 25.509 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | SER | 0 | 0.037 | 0.021 | 28.339 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | PRO | 0 | 0.038 | -0.010 | 30.041 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | GLU | -1 | -0.975 | -1.004 | 29.058 | -9.997 | -9.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | ALA | 0 | -0.024 | 0.006 | 25.886 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | VAL | 0 | 0.015 | 0.006 | 26.983 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | ARG | 1 | 0.911 | 0.968 | 29.755 | 9.803 | 9.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | GLY | 0 | 0.029 | 0.014 | 30.487 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | LEU | 0 | -0.015 | -0.021 | 27.286 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | GLU | -1 | -0.870 | -0.940 | 31.038 | -8.924 | -8.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | GLN | 0 | -0.082 | -0.023 | 32.573 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | PHE | 0 | -0.047 | -0.022 | 28.894 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | SER | 0 | 0.041 | 0.023 | 32.470 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | HIS | 0 | -0.081 | -0.043 | 29.986 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | LEU | 0 | 0.039 | 0.025 | 26.974 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | TRP | 0 | -0.097 | -0.056 | 22.276 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | LEU | 0 | 0.011 | 0.005 | 23.390 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ILE | 0 | -0.008 | -0.009 | 16.559 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | PHE | 0 | 0.000 | -0.003 | 19.956 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | GLN | 0 | -0.049 | -0.023 | 18.671 | -0.935 | -0.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | MET | -1 | -0.959 | -0.948 | 17.941 | -12.244 | -12.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 86 | VAL | 1 | 0.880 | 0.934 | 22.927 | 11.079 | 11.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 87 | GLY | 0 | 0.122 | 0.055 | 19.152 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 88 | VAL | 0 | 0.068 | 0.029 | 15.917 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 89 | PHE | 0 | 0.013 | -0.003 | 11.273 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 90 | ALA | 0 | -0.015 | 0.018 | 16.310 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 91 | SER | 0 | -0.026 | -0.014 | 19.497 | 0.727 | 0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 92 | ARG | 1 | 0.968 | 0.967 | 19.894 | 11.847 | 11.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 93 | ALA | 0 | -0.020 | 0.008 | 20.369 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 94 | THR | 0 | 0.101 | 0.022 | 19.744 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 95 | HIS | 0 | -0.013 | -0.003 | 18.870 | -0.925 | -0.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 96 | ARG | 1 | 0.849 | 0.912 | 14.330 | 15.027 | 15.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 97 | PRO | 0 | -0.026 | -0.019 | 10.542 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 98 | ASN | 0 | 0.053 | 0.030 | 8.529 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 99 | PRO | 0 | 0.006 | 0.018 | 12.779 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 100 | LEU | 0 | 0.018 | 0.006 | 12.384 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 101 | GLY | 0 | -0.003 | 0.005 | 16.291 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 102 | MET | 0 | -0.027 | -0.019 | 18.150 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 103 | SER | 0 | -0.034 | -0.044 | 21.024 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 104 | LYS | 1 | 0.963 | 0.990 | 24.826 | 9.543 | 9.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 105 | VAL | 0 | -0.003 | 0.000 | 26.992 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 106 | GLU | -1 | -0.865 | -0.929 | 30.120 | -8.623 | -8.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 107 | LEU | 0 | -0.008 | -0.007 | 31.207 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 108 | ARG | 1 | 0.887 | 0.955 | 33.788 | 8.002 | 8.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 109 | GLN | 0 | -0.018 | -0.017 | 36.393 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 110 | VAL | 0 | 0.024 | 0.025 | 33.026 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 111 | GLU | -1 | -0.855 | -0.909 | 35.412 | -7.700 | -7.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 112 | CYS | 0 | -0.014 | -0.007 | 35.120 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 113 | ILE | 0 | 0.020 | 0.009 | 37.084 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 114 | ASN | 0 | -0.015 | -0.014 | 38.556 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 115 | GLY | 0 | 0.021 | 0.017 | 35.540 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 116 | ASN | 0 | -0.027 | -0.001 | 34.017 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 117 | ILE | 0 | -0.008 | -0.010 | 31.016 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 118 | PHE | 0 | -0.007 | 0.003 | 32.267 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 119 | LEU | 0 | 0.021 | 0.006 | 28.480 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 120 | HIS | 1 | 0.833 | 0.903 | 32.746 | 8.103 | 8.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 121 | LEU | 0 | 0.041 | 0.019 | 30.087 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 122 | GLY | 0 | -0.020 | -0.020 | 34.435 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 123 | ALA | 0 | -0.033 | -0.020 | 35.284 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 124 | VAL | 0 | -0.020 | -0.008 | 30.619 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 125 | ASP | -1 | -0.856 | -0.918 | 27.705 | -10.329 | -10.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 126 | LEU | 0 | -0.003 | 0.008 | 25.382 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 127 | VAL | 0 | -0.006 | -0.009 | 28.305 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 128 | ASP | -1 | -0.785 | -0.865 | 29.674 | -9.161 | -9.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 129 | GLY | 0 | 0.030 | 0.016 | 30.144 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 130 | THR | 0 | -0.079 | -0.052 | 24.532 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 131 | PRO | 0 | 0.007 | 0.001 | 22.164 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 132 | ILE | 0 | -0.005 | -0.012 | 22.314 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 133 | PHE | 0 | -0.009 | -0.021 | 17.189 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 134 | ASP | -1 | -0.824 | -0.913 | 17.614 | -16.151 | -16.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 135 | ILE | 0 | 0.002 | 0.008 | 19.733 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 136 | LYS | 1 | 0.854 | 0.924 | 16.982 | 15.860 | 15.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 137 | PRO | 0 | 0.042 | 0.024 | 23.055 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 138 | TYR | 0 | -0.052 | -0.031 | 24.565 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 139 | ILE | 0 | -0.016 | -0.012 | 24.155 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 140 | ALA | 0 | 0.002 | -0.014 | 26.613 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 141 | TYR | 0 | -0.035 | -0.013 | 26.454 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 142 | ALA | 0 | -0.012 | -0.008 | 22.693 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 143 | ASP | -1 | -0.787 | -0.882 | 23.023 | -12.818 | -12.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 144 | SER | 0 | -0.073 | -0.029 | 24.638 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 145 | GLU | -1 | -0.871 | -0.934 | 25.258 | -10.336 | -10.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 146 | PRO | 0 | -0.031 | -0.030 | 27.403 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 147 | ASN | 0 | -0.041 | -0.017 | 30.035 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 148 | ALA | 0 | 0.014 | 0.025 | 25.767 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 149 | GLN | 0 | 0.027 | -0.007 | 27.420 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 150 | SER | 0 | -0.092 | -0.050 | 25.554 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 151 | SER | 0 | -0.029 | -0.009 | 27.947 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 152 | PHE | 0 | 0.016 | 0.013 | 30.967 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 153 | ALA | 0 | 0.006 | 0.003 | 34.479 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 154 | GLN | 0 | -0.027 | -0.010 | 36.526 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 155 | GLU | -1 | -0.807 | -0.889 | 39.603 | -6.860 | -6.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 156 | LYS | 1 | 0.887 | 0.938 | 36.497 | 7.567 | 7.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 157 | LEU | 0 | -0.018 | -0.006 | 37.840 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 158 | PRO | 0 | 0.025 | 0.002 | 39.790 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 159 | VAL | 0 | -0.033 | -0.002 | 41.507 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 160 | LYS | 1 | 0.955 | 0.987 | 42.712 | 6.219 | 6.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 161 | MET | 0 | -0.031 | -0.008 | 43.926 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 162 | THR | 0 | -0.009 | -0.008 | 47.836 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 163 | VAL | 0 | 0.022 | 0.018 | 47.236 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 164 | GLU | 0 | -0.039 | -0.014 | 50.547 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 165 | PHE | 0 | 0.038 | 0.006 | 50.157 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 166 | THR | 0 | -0.008 | -0.006 | 54.526 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 167 | GLU | -1 | -0.839 | -0.942 | 57.259 | -5.146 | -5.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 168 | GLN | 0 | -0.071 | -0.052 | 55.750 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 169 | ALA | 0 | 0.036 | 0.020 | 53.129 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 170 | LYS | 1 | 0.832 | 0.927 | 54.436 | 5.289 | 5.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 171 | SER | 0 | -0.006 | 0.002 | 56.594 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 172 | ALA | 0 | -0.018 | -0.006 | 53.415 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 173 | VAL | 0 | 0.020 | 0.008 | 50.504 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 174 | LYS | 1 | 0.859 | 0.940 | 52.605 | 5.570 | 5.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 175 | LYS | 1 | 0.999 | 1.004 | 54.038 | 5.744 | 5.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 176 | ARG | 1 | 0.749 | 0.859 | 49.127 | 6.109 | 6.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 177 | GLU | -1 | -0.844 | -0.912 | 50.499 | -6.148 | -6.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 178 | GLU | -1 | -0.905 | -0.961 | 51.628 | -5.735 | -5.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 179 | LYS | 1 | 0.852 | 0.928 | 48.952 | 6.036 | 6.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 180 | ARG | 1 | 0.886 | 0.953 | 41.971 | 7.099 | 7.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 181 | PRO | 0 | 0.060 | 0.030 | 47.437 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 182 | HIS | 0 | -0.017 | -0.019 | 46.593 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 183 | LEU | 0 | 0.003 | 0.017 | 45.372 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 184 | SER | 0 | -0.017 | -0.016 | 47.467 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 185 | ARG | 1 | 0.764 | 0.842 | 45.475 | 6.680 | 6.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 186 | PHE | 0 | 0.025 | 0.024 | 39.176 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 187 | ILE | 0 | -0.011 | 0.000 | 43.279 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 188 | ARG | 1 | 0.806 | 0.857 | 42.737 | 6.982 | 6.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 189 | GLN | 0 | 0.035 | 0.007 | 39.162 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 190 | VAL | 0 | 0.005 | 0.011 | 41.441 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 191 | LEU | 0 | -0.081 | -0.030 | 43.343 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 192 | GLU | -2 | -1.620 | -1.799 | 37.660 | -15.181 | -15.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 206 | ASP | -1 | -0.910 | -0.951 | 52.293 | -5.771 | -5.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 207 | ARG | 1 | 0.744 | 0.866 | 45.995 | 6.209 | 6.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 208 | ILE | 0 | 0.072 | 0.045 | 49.248 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 209 | TYR | 0 | 0.005 | -0.016 | 43.756 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 210 | GLY | 0 | 0.036 | 0.020 | 43.045 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 211 | MET | 0 | -0.046 | -0.021 | 38.822 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 212 | SER | 0 | 0.022 | 0.018 | 38.195 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 213 | LEU | 0 | -0.020 | 0.004 | 38.471 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 214 | TYR | 0 | -0.035 | -0.028 | 39.479 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 215 | GLU | -1 | -0.890 | -0.963 | 40.485 | -7.367 | -7.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 216 | PHE | 0 | -0.003 | 0.013 | 42.983 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 217 | ASN | 0 | -0.029 | -0.001 | 41.960 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 218 | VAL | 0 | 0.042 | 0.001 | 45.059 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 219 | LYS | 0 | -0.046 | 0.006 | 46.859 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 220 | TRP | 0 | 0.052 | 0.031 | 43.027 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 221 | ARG | 1 | 0.880 | 0.943 | 38.982 | 7.463 | 7.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 222 | ILE | 0 | -0.004 | 0.002 | 43.824 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 223 | LYS | 0 | 0.000 | -0.007 | 45.963 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 224 | ALA | 0 | 0.015 | 0.003 | 47.867 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 225 | GLY | 0 | 0.045 | 0.024 | 51.022 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 226 | THR | 0 | -0.055 | -0.014 | 51.785 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 227 | VAL | 0 | 0.075 | 0.044 | 49.478 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 228 | ASN | 0 | -0.019 | -0.052 | 51.392 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 229 | CYS | -1 | -0.763 | -0.838 | 52.125 | -5.697 | -5.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 230 | VAL | 0 | -0.016 | -0.023 | 48.263 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 231 | GLU | -2 | -1.691 | -1.841 | 47.584 | -12.851 | -12.851 | 0.000 | 0.000 | 0.000 | 0.000 |