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: QL3GY
Calculation Name: 5ZO3-A-Xray547
Preferred Name:
Target Type:
Ligand Name: 1,2-ethanediol
Ligand 3-letter code: EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5ZO3
Chain ID: A
UniProt ID: A0A1S7
Base Structure: X-ray
Registration Date: 2025-10-06
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 | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 207 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2408980.382561 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2328500.171027 |
| FMO2-HF: Total energy | -80480.211534 |
| FMO2-MP2: Total energy | -80715.980167 |
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:2:ALA)
Summations of interaction energy for
fragment #1(A:2:ALA)
| 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. |
| -40.481 | -38.885 | -0.014 | -0.714 | -0.867 | 0 |
Interaction energy analysis for fragmet #1(A:2:ALA)
| 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 | 4 | THR | 0 | 0.067 | 0.034 | 3.863 | -4.247 | -2.949 | -0.012 | -0.616 | -0.670 | 0.000 |
| 5 | A | 6 | ARG | 1 | 0.757 | 0.852 | 3.941 | 42.773 | 42.880 | -0.001 | -0.025 | -0.080 | 0.000 |
| 18 | A | 19 | ARG | 1 | 0.820 | 0.909 | 4.150 | 49.955 | 50.146 | -0.001 | -0.073 | -0.117 | 0.000 |
| 4 | A | 5 | ILE | 0 | 0.016 | 0.014 | 6.712 | 3.202 | 3.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | TYR | 0 | -0.014 | -0.031 | 7.503 | 2.843 | 2.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | HIS | 1 | 0.814 | 0.892 | 8.685 | 28.933 | 28.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | GLU | -1 | -0.738 | -0.837 | 12.794 | -16.361 | -16.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | GLY | 0 | 0.000 | 0.011 | 16.411 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | ASP | -1 | -0.752 | -0.893 | 16.764 | -16.933 | -16.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | ILE | 0 | -0.037 | -0.008 | 10.836 | -1.382 | -1.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | SER | 0 | -0.025 | -0.026 | 8.790 | 1.760 | 1.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | ALA | 0 | 0.067 | 0.012 | 11.909 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | GLU | -1 | -0.930 | -0.959 | 5.674 | -46.371 | -46.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | ASP | -1 | -0.793 | -0.881 | 6.083 | -45.325 | -45.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | ALA | 0 | 0.049 | 0.010 | 8.718 | 0.874 | 0.874 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | ALA | 0 | -0.008 | 0.011 | 11.453 | 1.459 | 1.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | TYR | 0 | -0.032 | -0.037 | 10.280 | 2.018 | 2.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | LYS | 1 | 0.866 | 0.915 | 11.967 | 25.533 | 25.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | GLY | 0 | 0.045 | 0.020 | 16.045 | 1.118 | 1.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | ALA | 0 | -0.043 | -0.013 | 18.226 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | ILE | 0 | -0.002 | 0.005 | 15.728 | -1.244 | -1.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | ALA | 0 | -0.023 | 0.012 | 15.896 | 1.136 | 1.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | ILE | 0 | -0.052 | -0.038 | 16.344 | -1.156 | -1.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | ASP | -1 | -0.813 | -0.852 | 18.631 | -13.362 | -13.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | THR | 0 | -0.096 | -0.072 | 19.566 | -0.648 | -0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | GLU | -1 | -0.799 | -0.880 | 20.812 | -13.791 | -13.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | THR | 0 | -0.012 | -0.037 | 23.271 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | LEU | 0 | 0.000 | -0.008 | 26.426 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | GLY | 0 | -0.001 | 0.006 | 29.359 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | LEU | 0 | 0.015 | 0.009 | 30.142 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | VAL | 0 | 0.021 | 0.014 | 32.411 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | PRO | 0 | 0.042 | 0.013 | 31.127 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | ARG | 1 | 0.884 | 0.951 | 32.456 | 8.065 | 8.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | ARG | 1 | 0.801 | 0.871 | 34.362 | 9.147 | 9.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | ASP | -1 | -0.795 | -0.853 | 31.018 | -9.612 | -9.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | ARG | 1 | 0.827 | 0.904 | 24.291 | 12.305 | 12.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | LEU | 0 | 0.067 | 0.034 | 22.477 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | CYS | 0 | -0.132 | -0.046 | 23.445 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | VAL | 0 | 0.018 | 0.006 | 17.504 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | VAL | 0 | 0.025 | 0.019 | 17.532 | 0.821 | 0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | GLN | 0 | -0.038 | -0.024 | 15.012 | -1.646 | -1.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | LEU | 0 | 0.018 | -0.009 | 12.990 | 1.153 | 1.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | SER | 0 | 0.003 | -0.022 | 11.676 | -1.541 | -1.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | SER | 0 | -0.013 | -0.023 | 9.941 | 2.083 | 2.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | GLY | 0 | 0.027 | 0.026 | 12.393 | 1.268 | 1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | ASP | -1 | -0.878 | -0.913 | 7.772 | -35.279 | -35.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | GLY | 0 | 0.025 | 0.016 | 9.697 | -1.687 | -1.687 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | THR | 0 | -0.083 | -0.052 | 5.762 | -3.171 | -3.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | ALA | 0 | 0.042 | 0.023 | 8.636 | 2.947 | 2.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | ASP | -1 | -0.819 | -0.844 | 8.486 | -38.746 | -38.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | VAL | 0 | 0.029 | 0.007 | 10.285 | 2.416 | 2.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | ILE | 0 | -0.015 | -0.011 | 13.078 | -1.000 | -1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | ARG | 1 | 0.865 | 0.947 | 15.306 | 16.114 | 16.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | ILE | 0 | -0.017 | -0.003 | 18.158 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | ALA | 0 | 0.048 | 0.028 | 21.360 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | ALA | 0 | 0.025 | -0.002 | 23.861 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | GLY | 0 | -0.010 | -0.010 | 27.623 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | GLN | 0 | -0.062 | -0.029 | 20.842 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | LYS | 1 | 0.958 | 0.971 | 26.586 | 10.692 | 10.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | GLN | 0 | -0.013 | -0.005 | 24.780 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | ALA | 0 | 0.055 | 0.030 | 19.575 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | PRO | 0 | 0.021 | 0.019 | 20.698 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | ASN | 0 | -0.033 | -0.015 | 15.732 | 0.964 | 0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | LEU | 0 | 0.018 | 0.003 | 17.024 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | VAL | 0 | -0.011 | -0.014 | 18.307 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | HIS | 0 | 0.005 | 0.006 | 19.950 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | MET | 0 | -0.008 | 0.000 | 13.994 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | LEU | 0 | 0.000 | -0.001 | 19.366 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | ALA | 0 | 0.023 | -0.006 | 22.100 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | ASP | -1 | -0.825 | -0.889 | 21.230 | -13.818 | -13.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | PRO | 0 | 0.008 | -0.007 | 23.734 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | ALA | 0 | -0.010 | -0.006 | 23.395 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | ARG | 1 | 0.764 | 0.877 | 16.190 | 16.862 | 16.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | GLN | 0 | 0.039 | 0.032 | 21.734 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | LYS | 1 | 0.793 | 0.901 | 20.282 | 13.106 | 13.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | ILE | 0 | -0.051 | -0.024 | 19.573 | 0.857 | 0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | PHE | 0 | 0.079 | 0.039 | 20.947 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | HIS | 0 | -0.010 | 0.007 | 23.501 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | TYR | 0 | 0.009 | -0.053 | 25.694 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | GLY | 0 | 0.067 | 0.025 | 26.628 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | ARG | 1 | 0.771 | 0.857 | 27.393 | 8.828 | 8.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | PHE | 0 | -0.004 | 0.010 | 26.833 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | ASP | -1 | -0.761 | -0.870 | 24.364 | -12.609 | -12.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | ILE | 0 | -0.008 | -0.009 | 26.464 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | ALA | 0 | 0.029 | 0.025 | 27.945 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | VAL | 0 | 0.014 | 0.003 | 26.159 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | LEU | 0 | -0.003 | 0.002 | 22.268 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | PHE | 0 | -0.010 | 0.000 | 26.283 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | HIS | 0 | -0.025 | -0.011 | 29.537 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | THR | 0 | -0.106 | -0.056 | 25.644 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | PHE | 0 | -0.011 | -0.030 | 22.262 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | GLY | 0 | 0.020 | 0.031 | 27.425 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | VAL | 0 | -0.042 | -0.015 | 24.509 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | THR | 0 | 0.000 | -0.003 | 27.736 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | THR | 0 | -0.009 | -0.004 | 23.657 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | THR | 0 | -0.004 | 0.022 | 25.805 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | PRO | 0 | 0.060 | 0.054 | 25.159 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | VAL | 0 | -0.010 | -0.024 | 25.117 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | PHE | 0 | 0.015 | 0.003 | 24.891 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | CYS | -1 | -0.866 | -0.787 | 25.480 | -11.470 | -11.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | THR | 0 | 0.048 | -0.030 | 24.175 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | LYS | 1 | 0.889 | 0.924 | 27.232 | 10.356 | 10.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | ILE | 0 | 0.061 | -0.027 | 30.091 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | ALA | 0 | 0.022 | 0.015 | 29.411 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | SER | 0 | 0.017 | -0.007 | 30.385 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | ARG | 1 | 0.906 | 0.946 | 32.117 | 8.786 | 8.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | LEU | 0 | 0.029 | 0.037 | 34.825 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | CYS | 0 | -0.065 | -0.029 | 33.159 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | ARG | 1 | 0.798 | 0.877 | 31.297 | 10.113 | 10.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | THR | 0 | -0.016 | -0.014 | 35.818 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | TYR | 0 | -0.023 | -0.010 | 34.426 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | THR | 0 | 0.013 | 0.005 | 35.662 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | ASP | -1 | -0.834 | -0.895 | 38.325 | -7.956 | -7.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | ARG | 1 | 0.799 | 0.891 | 33.256 | 9.117 | 9.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | HIS | 0 | 0.051 | 0.051 | 32.422 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | GLY | 0 | 0.006 | 0.000 | 30.281 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | LEU | 0 | 0.042 | 0.034 | 22.012 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | LYS | 1 | 0.927 | 0.960 | 25.909 | 11.731 | 11.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | ASP | -1 | -0.827 | -0.919 | 26.880 | -10.171 | -10.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | ASN | 0 | -0.034 | -0.030 | 27.143 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | LEU | 0 | 0.009 | 0.003 | 21.678 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | LYS | 1 | 0.881 | 0.935 | 25.211 | 11.477 | 11.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | GLU | -1 | -0.771 | -0.840 | 27.450 | -9.522 | -9.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | MET | 0 | -0.048 | -0.028 | 26.699 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | LEU | 0 | -0.084 | -0.057 | 21.159 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | GLU | -1 | -0.928 | -0.938 | 23.735 | -11.605 | -11.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | VAL | 0 | -0.031 | -0.005 | 20.346 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | ASP | -1 | -0.868 | -0.920 | 22.743 | -11.576 | -11.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | ILE | 0 | 0.035 | 0.019 | 20.430 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | SER | 0 | 0.016 | -0.001 | 22.370 | 1.050 | 1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | LYS | 1 | 0.936 | 0.956 | 23.471 | 12.745 | 12.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | ALA | 0 | -0.007 | 0.007 | 25.800 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | GLN | 0 | 0.049 | 0.014 | 22.288 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | GLN | 0 | 0.006 | 0.027 | 24.777 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | SER | 0 | -0.041 | -0.019 | 25.978 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | SER | 0 | -0.011 | -0.008 | 24.792 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | ASP | -1 | -0.832 | -0.929 | 27.068 | -11.677 | -11.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | TRP | 0 | 0.012 | 0.002 | 19.523 | -0.975 | -0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | ALA | 0 | -0.030 | -0.022 | 23.157 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | ALA | 0 | 0.040 | 0.024 | 23.275 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | GLU | -1 | -0.963 | -0.976 | 22.528 | -13.218 | -13.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | THR | 0 | -0.046 | -0.026 | 18.519 | -0.679 | -0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | LEU | 0 | -0.002 | 0.018 | 16.952 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | SER | 0 | 0.022 | -0.006 | 18.057 | -0.741 | -0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | PRO | 0 | 0.033 | -0.009 | 16.410 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | ALA | 0 | 0.013 | 0.013 | 17.171 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | GLN | 0 | 0.019 | 0.022 | 19.699 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | LEU | 0 | 0.000 | -0.001 | 13.421 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | GLU | -1 | -0.900 | -0.929 | 14.897 | -18.121 | -18.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | TYR | 0 | 0.001 | 0.007 | 16.310 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | ALA | 0 | 0.022 | 0.005 | 16.150 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | ALA | 0 | 0.002 | 0.001 | 12.491 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | SER | 0 | -0.040 | -0.059 | 14.216 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | ASP | 0 | -0.154 | -0.126 | 16.783 | 1.010 | 1.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | VAL | 0 | 0.011 | -0.003 | 14.432 | 0.712 | 0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | LEU | 0 | -0.045 | -0.017 | 11.321 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | TYR | 0 | 0.004 | 0.006 | 15.009 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | LEU | 0 | 0.001 | 0.002 | 18.165 | 0.895 | 0.895 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | HIS | 0 | 0.006 | 0.006 | 15.857 | 1.117 | 1.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | ALA | 0 | 0.051 | 0.029 | 19.413 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | LEU | 0 | 0.002 | 0.000 | 21.183 | 0.783 | 0.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | ARG | 1 | 0.860 | 0.899 | 21.158 | 14.747 | 14.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | ASP | -1 | -0.834 | -0.874 | 22.056 | -13.492 | -13.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | LYS | 1 | 0.893 | 0.951 | 24.586 | 12.844 | 12.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | LEU | 0 | -0.011 | -0.016 | 27.271 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | THR | 0 | 0.007 | -0.012 | 27.395 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | ALA | 0 | -0.004 | 0.001 | 29.390 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | ARG | 1 | 0.821 | 0.889 | 31.259 | 10.046 | 10.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | LEU | 0 | 0.004 | -0.001 | 31.168 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | ILE | 0 | -0.004 | 0.003 | 31.916 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | ARG | 1 | 0.777 | 0.857 | 35.394 | 8.918 | 8.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | ASP | -1 | -0.839 | -0.889 | 37.228 | -8.274 | -8.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | GLY | 0 | -0.002 | 0.005 | 38.862 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | ARG | 1 | 0.866 | 0.916 | 37.811 | 8.195 | 8.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | ILE | 0 | 0.009 | 0.007 | 31.506 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | GLU | -1 | -0.874 | -0.931 | 35.029 | -8.100 | -8.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | HIS | 0 | 0.034 | 0.011 | 37.403 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | ALA | 0 | 0.004 | 0.006 | 32.700 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | ASP | -1 | -0.876 | -0.941 | 32.089 | -9.958 | -9.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | ALA | 0 | -0.013 | -0.008 | 33.727 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | CYS | 0 | -0.064 | -0.038 | 34.680 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | PHE | 0 | -0.027 | -0.027 | 30.032 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | ALA | 0 | 0.004 | 0.001 | 31.700 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | PHE | 0 | 0.043 | 0.017 | 33.767 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | LEU | 0 | -0.010 | 0.012 | 29.152 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | PRO | 0 | 0.013 | -0.013 | 29.922 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | THR | 0 | -0.037 | -0.007 | 32.196 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | ARG | 1 | 0.773 | 0.858 | 34.983 | 8.342 | 8.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | ALA | 0 | 0.049 | 0.027 | 31.790 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | LYS | 1 | 0.874 | 0.926 | 32.759 | 9.548 | 9.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | LEU | 0 | 0.011 | 0.011 | 35.873 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | ASP | -1 | -0.755 | -0.833 | 35.430 | -8.655 | -8.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | LEU | 0 | -0.093 | -0.043 | 32.648 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | LEU | 0 | -0.058 | -0.028 | 36.929 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | GLY | 0 | -0.009 | 0.015 | 40.332 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | TRP | 0 | -0.005 | -0.007 | 41.400 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | ASP | -1 | -0.893 | -0.943 | 38.430 | -8.063 | -8.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | GLU | -1 | -0.976 | -0.988 | 39.847 | -8.049 | -8.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | THR | 0 | -0.036 | -0.017 | 42.474 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | ASP | -1 | -0.872 | -0.942 | 42.505 | -7.747 | -7.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | ILE | 0 | -0.026 | -0.010 | 42.391 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | PHE | 0 | -0.057 | -0.032 | 40.790 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | ALA | 0 | -0.025 | 0.006 | 46.165 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | HIS | 0 | -0.040 | -0.034 | 48.530 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | SER | -1 | -0.907 | -0.928 | 49.163 | -6.470 | -6.470 | 0.000 | 0.000 | 0.000 | 0.000 |