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: VZ521
Calculation Name: 7BRD-B-Xray547
Preferred Name:
Target Type:
Ligand Name: triethylene glycol | acetate ion | di(hydroxyethyl)ether | beta-mercaptoethanol | 1,2-ethanediol | chloride ion
Ligand 3-letter code: PGE | ACT | PEG | BME | EDO | CL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7BRD
Chain ID: B
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 | 194 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2121661.717822 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2048738.815226 |
| FMO2-HF: Total energy | -72922.902596 |
| FMO2-MP2: Total energy | -73138.675632 |
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. |
| -87.931 | -82.685 | 33.91 | -15.815 | -23.34 | -0.171 |
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 | ILE | 0 | -0.028 | 0.015 | 2.310 | 10.285 | 11.498 | 2.722 | -1.009 | -2.926 | -0.003 |
| 4 | A | 4 | LYS | 1 | 0.883 | 0.925 | 5.148 | 32.491 | 32.565 | -0.001 | -0.009 | -0.063 | 0.000 |
| 57 | A | 57 | GLU | -1 | -0.789 | -0.894 | 1.833 | -118.133 | -117.616 | 8.078 | -5.167 | -3.428 | -0.074 |
| 88 | A | 88 | GLU | -1 | -0.798 | -0.881 | 4.060 | -37.371 | -37.183 | 0.000 | -0.038 | -0.149 | 0.000 |
| 90 | A | 90 | LEU | 0 | -0.010 | -0.004 | 4.477 | -1.100 | -0.935 | -0.001 | -0.010 | -0.155 | 0.000 |
| 131 | A | 131 | HIS | 0 | 0.031 | -0.003 | 2.815 | -3.542 | -2.145 | 3.493 | -1.088 | -3.802 | -0.011 |
| 132 | A | 132 | ARG | 1 | 0.768 | 0.869 | 5.302 | 20.920 | 20.939 | -0.001 | 0.000 | -0.018 | 0.000 |
| 176 | A | 176 | LEU | 0 | -0.005 | 0.007 | 2.741 | -6.298 | -5.485 | 2.708 | -0.656 | -2.865 | 0.001 |
| 177 | A | 177 | LEU | 0 | -0.042 | -0.020 | 1.660 | -29.463 | -29.168 | 11.934 | -6.966 | -5.264 | -0.061 |
| 178 | A | 178 | LYS | 1 | 0.984 | 0.985 | 2.496 | 12.351 | 10.811 | 3.895 | -0.002 | -2.354 | -0.027 |
| 179 | A | 179 | ASP | -1 | -0.859 | -0.916 | 4.668 | -29.513 | -29.384 | -0.001 | -0.012 | -0.115 | 0.000 |
| 180 | A | 180 | GLY | 0 | 0.042 | 0.034 | 2.686 | 1.668 | 2.218 | 0.206 | -0.261 | -0.495 | 0.000 |
| 181 | A | 181 | LEU | 0 | 0.031 | -0.002 | 3.195 | 5.452 | 6.807 | 0.874 | -0.541 | -1.688 | 0.004 |
| 182 | A | 182 | THR | 0 | 0.009 | 0.010 | 4.950 | 1.775 | 1.846 | 0.004 | -0.056 | -0.018 | 0.000 |
| 5 | A | 5 | LEU | 0 | -0.028 | -0.012 | 8.063 | 3.422 | 3.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | ILE | 0 | 0.001 | 0.010 | 7.285 | -1.482 | -1.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | VAL | 0 | -0.018 | -0.019 | 9.632 | 2.131 | 2.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | GLY | 0 | 0.046 | 0.014 | 11.853 | -0.708 | -0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | LEU | 0 | -0.078 | -0.048 | 14.470 | 0.989 | 0.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ALA | 0 | 0.033 | 0.002 | 16.904 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | ASN | 0 | -0.045 | -0.010 | 20.666 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | PRO | 0 | 0.028 | 0.020 | 24.226 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLY | 0 | 0.038 | 0.011 | 26.121 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | ALA | 0 | 0.013 | -0.008 | 29.022 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | GLU | -1 | -0.892 | -0.926 | 31.673 | -8.764 | -8.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | TYR | 0 | -0.023 | -0.030 | 26.913 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ALA | 0 | 0.029 | 0.032 | 26.886 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ALA | 0 | -0.056 | -0.038 | 25.817 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | THR | 0 | -0.045 | -0.019 | 26.143 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | ARG | 1 | 0.894 | 0.923 | 23.414 | 9.807 | 9.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | HIS | 1 | 0.770 | 0.856 | 20.939 | 11.687 | 11.687 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ASN | 0 | 0.037 | 0.015 | 20.639 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ALA | 0 | 0.026 | 0.016 | 18.722 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | GLY | 0 | -0.008 | 0.001 | 14.967 | -0.709 | -0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ALA | 0 | -0.018 | -0.006 | 15.016 | -1.129 | -1.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | TRP | 0 | 0.045 | 0.035 | 17.398 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | TYR | 0 | 0.017 | -0.022 | 8.557 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | VAL | 0 | -0.009 | -0.004 | 12.674 | -1.101 | -1.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ASP | -1 | -0.878 | -0.948 | 14.861 | -15.135 | -15.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | LEU | 0 | 0.002 | 0.003 | 16.612 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | LEU | 0 | -0.026 | -0.013 | 10.412 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | ALA | 0 | 0.030 | 0.017 | 14.787 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | ASP | -1 | -0.881 | -0.918 | 17.319 | -14.225 | -14.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | ARG | 1 | 0.853 | 0.906 | 13.525 | 20.793 | 20.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | HIS | 1 | 0.753 | 0.859 | 12.243 | 23.461 | 23.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | ARG | 1 | 0.836 | 0.902 | 16.294 | 14.234 | 14.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | ALA | 0 | 0.038 | 0.033 | 17.825 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | PRO | 0 | 0.009 | 0.018 | 19.281 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | LEU | 0 | 0.007 | 0.012 | 17.151 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | ARG | 1 | 0.952 | 0.972 | 21.071 | 12.797 | 12.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | GLU | -1 | -0.886 | -0.920 | 22.752 | -11.416 | -11.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | GLU | -1 | -0.837 | -0.905 | 21.018 | -14.689 | -14.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | SER | 0 | 0.051 | 0.018 | 23.597 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | LYS | 1 | 0.867 | 0.940 | 22.852 | 13.394 | 13.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | PHE | 0 | -0.010 | -0.010 | 19.596 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | PHE | 0 | 0.045 | -0.001 | 20.974 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | GLY | 0 | 0.061 | 0.034 | 20.891 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | TYR | 0 | -0.042 | -0.012 | 20.959 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | THR | 0 | -0.027 | -0.047 | 18.046 | -0.646 | -0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | SER | 0 | 0.001 | -0.025 | 17.145 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | ARG | 1 | 0.790 | 0.854 | 14.455 | 19.683 | 19.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ILE | 0 | 0.001 | 0.012 | 11.877 | 1.139 | 1.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | ASN | 0 | 0.004 | 0.007 | 11.069 | -2.629 | -2.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | LEU | 0 | -0.010 | 0.003 | 7.188 | 1.934 | 1.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | ALA | 0 | -0.010 | -0.016 | 6.509 | -4.696 | -4.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | GLY | 0 | 0.007 | 0.005 | 7.119 | -2.896 | -2.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | ASP | -1 | -0.821 | -0.879 | 6.793 | -20.285 | -20.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | VAL | 0 | -0.023 | -0.004 | 7.490 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ARG | 1 | 0.918 | 0.964 | 10.180 | 23.961 | 23.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | LEU | 0 | 0.002 | 0.006 | 11.630 | -1.468 | -1.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | LEU | 0 | 0.010 | -0.012 | 13.888 | 1.239 | 1.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | VAL | 0 | 0.046 | 0.034 | 15.337 | -0.612 | -0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | PRO | 0 | -0.047 | -0.018 | 16.857 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | THR | 0 | -0.018 | -0.030 | 19.970 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | THR | 0 | -0.045 | -0.033 | 22.063 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | PHE | 0 | 0.042 | 0.021 | 24.329 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | MET | 0 | 0.055 | 0.057 | 19.238 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | ASN | 0 | -0.043 | -0.032 | 20.748 | -0.765 | -0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | LEU | 0 | -0.002 | 0.011 | 22.683 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | SER | 0 | 0.018 | -0.006 | 17.467 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | GLY | 0 | 0.004 | -0.001 | 17.380 | -0.729 | -0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | LYS | 1 | 0.840 | 0.940 | 18.456 | 11.261 | 11.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | ALA | 0 | 0.002 | 0.008 | 18.855 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | VAL | 0 | 0.009 | -0.004 | 12.966 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | ALA | 0 | 0.033 | 0.021 | 15.445 | -0.710 | -0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | ALA | 0 | -0.007 | 0.017 | 17.206 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | MET | 0 | -0.007 | 0.003 | 15.708 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ALA | 0 | 0.013 | 0.006 | 13.237 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | THR | 0 | -0.013 | -0.013 | 14.679 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | PHE | 0 | -0.053 | -0.024 | 17.923 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | TYR | 0 | -0.032 | -0.032 | 15.177 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ARG | 1 | 0.857 | 0.932 | 15.237 | 14.323 | 14.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ILE | 0 | -0.017 | 0.006 | 9.515 | -0.985 | -0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ASN | 0 | 0.030 | 0.020 | 9.679 | 2.999 | 2.999 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | PRO | 0 | -0.004 | -0.027 | 8.811 | -1.886 | -1.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | ASP | -1 | -0.865 | -0.933 | 5.859 | -29.495 | -29.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | ILE | 0 | -0.036 | -0.020 | 5.856 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | VAL | 0 | -0.022 | -0.020 | 6.398 | 1.836 | 1.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | ALA | 0 | 0.005 | 0.015 | 9.699 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | HIS | 0 | -0.044 | -0.043 | 11.390 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ASP | -1 | -0.725 | -0.815 | 14.504 | -13.628 | -13.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | GLU | -1 | -0.825 | -0.904 | 15.749 | -14.623 | -14.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | LEU | 0 | 0.024 | 0.010 | 17.848 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | ASP | -1 | -0.912 | -0.952 | 18.473 | -12.292 | -12.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LEU | 0 | -0.078 | -0.041 | 14.876 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | PRO | 0 | 0.017 | 0.012 | 19.419 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | PRO | 0 | 0.039 | 0.007 | 20.619 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | GLY | 0 | 0.021 | 0.023 | 20.892 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | VAL | 0 | -0.021 | -0.004 | 16.525 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ALA | 0 | 0.040 | 0.014 | 13.216 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | LYS | 1 | 0.906 | 0.956 | 11.550 | 15.435 | 15.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | PHE | 0 | 0.054 | 0.030 | 5.998 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | LYS | 1 | 0.864 | 0.934 | 7.010 | 19.578 | 19.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | LEU | 0 | 0.026 | 0.024 | 5.491 | -1.644 | -1.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | GLY | 0 | 0.046 | 0.036 | 7.277 | 1.564 | 1.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | GLY | 0 | -0.009 | -0.014 | 10.520 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | GLY | 0 | 0.029 | 0.010 | 14.108 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | HIS | 0 | 0.052 | 0.023 | 14.864 | -0.850 | -0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | GLY | 0 | 0.057 | 0.038 | 16.871 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | GLY | 0 | 0.008 | 0.009 | 18.827 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | HIS | 0 | -0.016 | -0.028 | 17.471 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ASN | 0 | -0.014 | -0.044 | 18.862 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | GLY | 0 | 0.047 | 0.036 | 18.573 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | LEU | 0 | -0.005 | 0.000 | 12.712 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | LYS | 1 | 0.933 | 0.968 | 15.923 | 10.740 | 10.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ASP | -1 | -0.791 | -0.878 | 18.826 | -12.622 | -12.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | ILE | 0 | 0.031 | 0.017 | 12.947 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ILE | 0 | -0.007 | 0.005 | 14.715 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | SER | 0 | -0.053 | -0.016 | 16.369 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | LYS | 1 | 0.841 | 0.893 | 18.651 | 12.282 | 12.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | LEU | 0 | -0.002 | 0.011 | 11.960 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | GLY | 0 | -0.008 | 0.003 | 16.078 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | ASN | 0 | -0.053 | -0.035 | 18.768 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ASN | 0 | 0.071 | 0.050 | 13.090 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | PRO | 0 | 0.008 | -0.004 | 13.368 | -0.656 | -0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | ASN | 0 | -0.068 | -0.025 | 10.153 | -0.857 | -0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | PHE | 0 | 0.055 | 0.032 | 7.174 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | LEU | 0 | 0.001 | -0.002 | 7.134 | -1.281 | -1.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | ARG | 1 | 0.836 | 0.908 | 9.275 | 16.888 | 16.888 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | VAL | 0 | 0.030 | 0.001 | 12.698 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | GLY | 0 | 0.009 | 0.002 | 15.241 | 0.627 | 0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | ILE | 0 | -0.056 | -0.032 | 18.345 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | GLY | 0 | 0.019 | 0.016 | 21.490 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | HIS | 0 | 0.020 | 0.004 | 23.497 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | PRO | 0 | -0.041 | -0.008 | 26.087 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | GLY | 0 | 0.040 | 0.013 | 29.803 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | ASP | -1 | -0.822 | -0.924 | 32.486 | -8.267 | -8.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | LYS | 1 | 0.905 | 0.952 | 34.218 | 7.093 | 7.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | ASN | 0 | -0.046 | -0.010 | 33.019 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | LYS | 1 | 0.957 | 0.976 | 32.810 | 7.964 | 7.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | VAL | 0 | 0.101 | 0.042 | 26.727 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | VAL | 0 | 0.011 | 0.005 | 28.386 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | GLY | 0 | -0.030 | -0.024 | 29.208 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | PHE | 0 | 0.035 | 0.033 | 24.872 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | VAL | 0 | 0.028 | 0.005 | 24.016 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | LEU | 0 | -0.041 | -0.026 | 25.714 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | GLY | 0 | 0.048 | 0.035 | 28.101 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | LYS | 1 | 0.937 | 0.975 | 27.726 | 9.515 | 9.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | PRO | 0 | -0.008 | 0.005 | 25.444 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | PRO | 0 | -0.002 | 0.011 | 28.358 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | ALA | 0 | 0.029 | -0.007 | 29.338 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | SER | 0 | 0.032 | 0.021 | 29.136 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | GLU | -1 | -0.789 | -0.892 | 26.186 | -10.457 | -10.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | GLN | 0 | -0.073 | -0.054 | 23.710 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | LYS | 1 | 0.859 | 0.935 | 24.138 | 11.827 | 11.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | LEU | 0 | 0.059 | 0.024 | 23.623 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | ILE | 0 | -0.033 | -0.022 | 19.509 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | ASP | -1 | -0.863 | -0.930 | 19.388 | -13.279 | -13.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | ASP | -1 | -0.814 | -0.898 | 19.706 | -13.589 | -13.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | ALA | 0 | -0.020 | -0.007 | 16.962 | -0.804 | -0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | VAL | 0 | -0.033 | -0.009 | 15.312 | -1.422 | -1.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | ASP | -1 | -0.816 | -0.893 | 15.146 | -17.924 | -17.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | GLU | -1 | -0.724 | -0.834 | 14.857 | -19.760 | -19.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | ALA | 0 | 0.028 | 0.017 | 11.272 | -1.766 | -1.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | ALA | 0 | -0.006 | 0.004 | 10.725 | -2.908 | -2.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | ARG | 1 | 0.740 | 0.843 | 11.568 | 16.306 | 16.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | CYS | 0 | -0.056 | -0.028 | 10.106 | -1.903 | -1.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | THR | 0 | -0.007 | -0.007 | 6.415 | -3.785 | -3.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | GLU | -1 | -0.784 | -0.874 | 6.111 | -31.423 | -31.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | ILE | 0 | -0.037 | -0.009 | 6.537 | -3.272 | -3.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | LYS | 1 | 0.900 | 0.934 | 7.766 | 30.464 | 30.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | ALA | 0 | 0.013 | 0.015 | 6.750 | 2.344 | 2.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | THR | 0 | -0.031 | -0.036 | 7.409 | 2.481 | 2.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | ASN | 0 | -0.069 | -0.032 | 9.885 | 1.629 | 1.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | ARG | 1 | 0.875 | 0.922 | 12.175 | 21.247 | 21.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | LEU | 0 | 0.026 | 0.008 | 10.118 | 1.200 | 1.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | HIS | 0 | -0.053 | -0.039 | 10.656 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | ALA | 0 | -0.011 | 0.009 | 14.390 | 0.948 | 0.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | PHE | 0 | -0.018 | 0.000 | 16.488 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | LYS | 1 | 0.865 | 0.915 | 18.216 | 11.703 | 11.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | ALA | 0 | -0.018 | 0.024 | 20.884 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | GLN | -1 | -0.912 | -0.957 | 22.913 | -10.432 | -10.432 | 0.000 | 0.000 | 0.000 | 0.000 |