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: VZG21
Calculation Name: 1EJB-A-Xray549
Preferred Name:
Target Type:
Ligand Name: 5-(6-d-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid
Ligand 3-letter code: INJ
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1EJB
Chain ID: A
UniProt ID: P50861
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 | 168 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1655681.748986 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1590501.398158 |
| FMO2-HF: Total energy | -65180.350828 |
| FMO2-MP2: Total energy | -65368.299241 |
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:ALA)
Summations of interaction energy for
fragment #1(A:1: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. |
| -41.368 | -40.067 | -0.013 | -0.507 | -0.781 | 0 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | LYS | 1 | 0.961 | 0.982 | 3.848 | 38.927 | 40.228 | -0.013 | -0.507 | -0.781 | 0.000 |
| 4 | A | 4 | GLY | 0 | 0.045 | 0.025 | 6.142 | 0.759 | 0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | LEU | 0 | 0.032 | 0.003 | 9.487 | -1.256 | -1.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | GLY | 0 | -0.024 | 0.005 | 11.375 | 1.522 | 1.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | LYS | 1 | 0.910 | 0.952 | 13.314 | 19.203 | 19.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | PRO | 0 | -0.007 | -0.007 | 15.943 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ASP | -1 | -0.877 | -0.940 | 19.030 | -14.851 | -14.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | GLN | 0 | -0.003 | 0.006 | 17.384 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | VAL | 0 | -0.030 | -0.017 | 19.489 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | TYR | 0 | 0.045 | 0.022 | 21.602 | 0.983 | 0.983 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ASP | -1 | -0.825 | -0.878 | 23.082 | -12.533 | -12.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | GLY | 0 | 0.065 | 0.011 | 24.008 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | SER | 0 | -0.053 | -0.054 | 25.317 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | LYS | 1 | 0.816 | 0.898 | 26.889 | 11.215 | 11.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ILE | 0 | -0.008 | 0.027 | 25.934 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ARG | 1 | 0.772 | 0.879 | 28.751 | 9.733 | 9.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | VAL | 0 | 0.021 | 0.017 | 25.028 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | GLY | 0 | -0.016 | -0.005 | 27.501 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | ILE | 0 | 0.004 | -0.003 | 22.005 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ILE | 0 | -0.036 | -0.010 | 26.289 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | HIS | 0 | -0.012 | -0.015 | 25.414 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | ALA | 0 | 0.005 | 0.011 | 27.389 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ARG | 1 | 0.906 | 0.935 | 27.201 | 9.595 | 9.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | TRP | 0 | 0.004 | 0.002 | 28.300 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ASN | 0 | -0.026 | -0.030 | 24.783 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | ARG | 1 | 0.869 | 0.926 | 23.629 | 12.361 | 12.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | VAL | 0 | 0.045 | 0.018 | 18.746 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | ILE | 0 | 0.028 | 0.016 | 19.042 | -0.825 | -0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ILE | 0 | -0.024 | 0.004 | 19.463 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | ASP | -1 | -0.799 | -0.899 | 19.692 | -14.570 | -14.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | ALA | 0 | -0.022 | 0.001 | 15.140 | -0.616 | -0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | LEU | 0 | -0.004 | 0.016 | 15.986 | -0.838 | -0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | VAL | 0 | -0.017 | -0.015 | 18.228 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | LYS | 1 | 0.943 | 0.978 | 15.067 | 18.555 | 18.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | GLY | 0 | 0.094 | 0.049 | 14.121 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ALA | 0 | -0.013 | -0.001 | 15.040 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ILE | 0 | -0.003 | -0.015 | 18.230 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | GLU | -1 | -0.926 | -0.964 | 12.476 | -24.667 | -24.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ARG | 1 | 0.842 | 0.913 | 14.351 | 19.213 | 19.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | MET | 0 | 0.011 | 0.031 | 16.005 | 0.699 | 0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | ALA | 0 | 0.051 | 0.036 | 17.186 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | SER | 0 | -0.128 | -0.077 | 14.730 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | LEU | 0 | -0.049 | -0.024 | 16.616 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | GLY | 0 | 0.022 | 0.015 | 19.987 | 0.856 | 0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | VAL | 0 | -0.049 | -0.016 | 21.919 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLU | -1 | -0.905 | -0.951 | 22.686 | -13.258 | -13.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | GLU | -1 | -0.918 | -0.960 | 22.201 | -13.748 | -13.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ASN | 0 | -0.034 | -0.026 | 24.158 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | ASN | 0 | -0.024 | -0.017 | 26.912 | 0.927 | 0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ILE | 0 | 0.050 | 0.030 | 21.589 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | ILE | 0 | -0.039 | -0.014 | 25.759 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | ILE | 0 | 0.027 | 0.006 | 23.681 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | GLU | -1 | -0.802 | -0.870 | 27.560 | -9.300 | -9.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | THR | 0 | -0.047 | -0.024 | 28.230 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | VAL | 0 | -0.016 | -0.008 | 30.552 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | PRO | 0 | -0.007 | -0.015 | 31.474 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | GLY | 0 | 0.034 | 0.011 | 31.720 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | SER | 0 | 0.033 | -0.011 | 29.709 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | TYR | 0 | 0.014 | 0.028 | 31.814 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | GLU | -1 | -0.831 | -0.929 | 35.012 | -8.739 | -8.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | LEU | 0 | -0.019 | 0.014 | 29.282 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | PRO | 0 | 0.027 | 0.031 | 33.387 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | TRP | 0 | 0.049 | 0.010 | 35.985 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | GLY | 0 | 0.014 | 0.010 | 35.277 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | THR | 0 | 0.021 | -0.017 | 32.765 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | LYS | 1 | 0.849 | 0.926 | 34.602 | 7.665 | 7.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | ARG | 1 | 0.826 | 0.893 | 38.244 | 7.737 | 7.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | PHE | 0 | -0.007 | 0.013 | 30.129 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | VAL | 0 | 0.069 | 0.031 | 34.946 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | ASP | -1 | -0.790 | -0.868 | 36.889 | -7.571 | -7.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ARG | 1 | 0.779 | 0.877 | 33.859 | 9.384 | 9.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | GLN | 0 | 0.028 | 0.001 | 33.690 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | ALA | 0 | 0.027 | 0.011 | 37.064 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | LYS | 1 | 0.913 | 0.959 | 39.820 | 7.142 | 7.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | LEU | 0 | -0.025 | -0.015 | 37.009 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | GLY | 0 | -0.010 | 0.013 | 39.788 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | LYS | 1 | 0.868 | 0.935 | 34.635 | 8.831 | 8.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | PRO | 0 | 0.063 | 0.029 | 35.008 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | LEU | 0 | -0.027 | -0.006 | 30.792 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ASP | -1 | -0.771 | -0.880 | 31.037 | -9.593 | -9.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | VAL | 0 | -0.013 | -0.001 | 27.658 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | VAL | 0 | -0.026 | -0.013 | 28.879 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ILE | 0 | 0.017 | 0.011 | 22.746 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | PRO | 0 | -0.024 | -0.004 | 26.660 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | ILE | 0 | -0.002 | 0.004 | 21.608 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | GLY | 0 | 0.011 | -0.017 | 25.587 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | VAL | 0 | -0.008 | 0.005 | 22.533 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | LEU | 0 | -0.024 | 0.005 | 25.734 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | ILE | 0 | 0.037 | 0.009 | 24.970 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | LYS | 1 | 0.777 | 0.872 | 28.675 | 9.279 | 9.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | GLY | 0 | 0.041 | 0.028 | 31.710 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | SER | 0 | -0.006 | -0.025 | 34.285 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | THR | 0 | 0.011 | 0.009 | 37.646 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | MET | 0 | 0.022 | 0.018 | 37.618 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | HIS | 0 | 0.023 | 0.011 | 37.407 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | PHE | 0 | 0.003 | 0.019 | 29.431 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | GLU | -1 | -0.743 | -0.848 | 34.284 | -9.041 | -9.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | TYR | 0 | 0.033 | 0.013 | 36.064 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | ILE | 0 | 0.007 | 0.028 | 33.735 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | SER | 0 | -0.010 | -0.011 | 32.217 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ASP | -1 | -0.876 | -0.918 | 33.544 | -8.476 | -8.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | SER | 0 | -0.023 | -0.030 | 36.295 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | THR | 0 | -0.030 | -0.042 | 32.431 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | THR | 0 | -0.012 | -0.022 | 32.371 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | HIS | 0 | -0.041 | -0.025 | 33.802 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | ALA | 0 | -0.032 | -0.008 | 37.014 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | LEU | 0 | -0.022 | -0.022 | 30.649 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | MET | 0 | 0.004 | 0.017 | 32.846 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ASN | 0 | 0.023 | -0.004 | 35.263 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | LEU | 0 | -0.046 | -0.015 | 34.988 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | GLN | 0 | 0.027 | 0.009 | 33.215 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | GLU | -1 | -0.833 | -0.896 | 36.910 | -7.270 | -7.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | LYS | 1 | 0.769 | 0.862 | 40.179 | 7.439 | 7.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | VAL | 0 | -0.071 | -0.034 | 35.436 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | ASP | -1 | -0.851 | -0.898 | 38.234 | -7.969 | -7.969 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | MET | 0 | -0.008 | 0.007 | 33.928 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | PRO | 0 | 0.009 | 0.008 | 30.588 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | VAL | 0 | -0.026 | -0.025 | 30.746 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ILE | 0 | -0.030 | -0.010 | 24.212 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | PHE | 0 | 0.017 | -0.013 | 26.494 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | GLY | 0 | 0.053 | 0.027 | 23.969 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | LEU | 0 | -0.036 | -0.018 | 24.753 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | LEU | 0 | -0.019 | 0.005 | 20.033 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | THR | 0 | 0.012 | -0.003 | 24.580 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | CYS | 0 | -0.049 | -0.002 | 23.733 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | MET | 0 | 0.032 | 0.002 | 26.352 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | THR | 0 | -0.012 | -0.014 | 24.962 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | GLU | -1 | -0.873 | -0.946 | 22.276 | -13.541 | -13.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | GLU | -1 | -0.848 | -0.923 | 18.335 | -17.225 | -17.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | GLN | 0 | -0.038 | -0.025 | 19.415 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | ALA | 0 | 0.061 | 0.017 | 20.145 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | LEU | 0 | 0.023 | 0.007 | 17.205 | -0.522 | -0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | ALA | 0 | 0.025 | 0.017 | 15.171 | -1.099 | -1.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | ARG | 1 | 0.878 | 0.936 | 14.969 | 14.223 | 14.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | ALA | 0 | 0.023 | 0.021 | 16.005 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | GLY | 0 | -0.029 | -0.007 | 11.837 | -1.015 | -1.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | ILE | 0 | -0.072 | -0.048 | 11.057 | -2.610 | -2.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | ASP | -1 | -0.735 | -0.835 | 13.462 | -21.372 | -21.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | GLU | -1 | -0.930 | -0.966 | 12.797 | -23.048 | -23.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | ALA | 0 | -0.049 | -0.036 | 12.260 | -1.815 | -1.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | HIS | 1 | 0.796 | 0.909 | 8.877 | 27.363 | 27.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | SER | 0 | -0.034 | -0.039 | 10.621 | -0.901 | -0.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | MET | 0 | -0.079 | -0.037 | 13.048 | 1.530 | 1.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | HIS | 0 | -0.033 | -0.026 | 11.291 | -3.074 | -3.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | ASN | 0 | 0.048 | 0.010 | 11.857 | 3.272 | 3.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | HIS | 0 | -0.026 | -0.031 | 13.731 | 1.009 | 1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | GLY | 0 | 0.040 | 0.024 | 16.841 | 0.829 | 0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | GLU | -1 | -0.926 | -0.964 | 11.102 | -26.920 | -26.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | ASP | -1 | -0.855 | -0.921 | 15.851 | -18.146 | -18.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | TRP | 0 | -0.001 | 0.002 | 18.318 | 0.705 | 0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | GLY | 0 | 0.053 | 0.023 | 19.326 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | ALA | 0 | -0.028 | -0.023 | 18.212 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | ALA | 0 | 0.004 | 0.001 | 20.269 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | ALA | 0 | -0.003 | -0.004 | 23.269 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | VAL | 0 | 0.028 | 0.015 | 22.254 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | GLU | -1 | -0.863 | -0.905 | 24.176 | -11.827 | -11.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | MET | 0 | -0.030 | -0.020 | 25.827 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | ALA | 0 | 0.006 | -0.005 | 28.241 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | VAL | 0 | -0.015 | -0.012 | 26.926 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | LYS | 1 | 0.772 | 0.879 | 27.333 | 11.560 | 11.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | PHE | 0 | -0.033 | -0.039 | 30.683 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | GLY | 0 | 0.055 | 0.041 | 32.724 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | LYS | 1 | 0.806 | 0.893 | 33.881 | 8.033 | 8.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | ASN | 0 | -0.088 | -0.056 | 35.598 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | ALA | 0 | -0.024 | 0.002 | 33.939 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | PHE | -1 | -0.990 | -0.977 | 35.621 | -7.984 | -7.984 | 0.000 | 0.000 | 0.000 | 0.000 |