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: 2GL3R
Calculation Name: 3J7Q-I-Other547
Preferred Name:
Target Type:
Ligand Name: magnesium ion | zinc ion
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3J7Q
Chain ID: I
UniProt ID: Q29195
Base Structure: ElectronMicroscopy
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 | 213 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2357695.370195 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2270423.318657 |
| FMO2-HF: Total energy | -87272.051538 |
| FMO2-MP2: Total energy | -87519.830331 |
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:GLY)
Summations of interaction energy for
fragment #1(A:2:GLY)
| 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. |
| 291.079 | 291.673 | -0.006 | -0.293 | -0.295 | 0 |
Interaction energy analysis for fragmet #1(A:2:GLY)
| 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 | ARG | 1 | 0.975 | 0.991 | 3.844 | 35.658 | 36.252 | -0.006 | -0.293 | -0.295 | 0.000 |
| 4 | A | 5 | PRO | 0 | 0.044 | 0.007 | 6.822 | 1.776 | 1.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 6 | ALA | 0 | 0.031 | 0.001 | 9.286 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | ARG | 1 | 1.011 | 1.007 | 11.907 | 23.847 | 23.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | CYS | 0 | 0.004 | 0.004 | 11.072 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | TYR | 0 | -0.065 | -0.037 | 9.870 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | ARG | 1 | 0.860 | 0.960 | 13.931 | 15.685 | 15.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | TYR | 0 | 0.073 | 0.036 | 16.856 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | CYS | 0 | -0.070 | -0.022 | 19.310 | -0.905 | -0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | LYS | 1 | 1.012 | 1.018 | 18.788 | 17.063 | 17.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | ASN | 0 | -0.035 | -0.009 | 19.225 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | LYS | 1 | 1.082 | 1.029 | 21.854 | 11.541 | 11.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | PRO | 0 | -0.015 | 0.000 | 21.578 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | TYR | 0 | 0.046 | 0.012 | 17.571 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | PRO | 0 | 0.088 | 0.047 | 19.247 | -0.908 | -0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | LYS | 1 | 0.979 | 0.984 | 17.478 | 15.954 | 15.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | SER | 0 | -0.036 | -0.016 | 19.939 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | ARG | 1 | 0.955 | 0.973 | 22.684 | 10.207 | 10.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | PHE | 0 | 0.061 | 0.026 | 23.627 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | CYS | 0 | -0.075 | -0.010 | 18.165 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | ARG | 1 | 1.033 | 0.997 | 18.367 | 13.571 | 13.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | GLY | 0 | 0.037 | 0.025 | 15.676 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | VAL | 0 | -0.048 | -0.031 | 13.500 | -1.398 | -1.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | PRO | 0 | 0.010 | 0.019 | 9.025 | 1.133 | 1.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | ASP | -1 | -0.824 | -0.918 | 11.527 | -16.954 | -16.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | ALA | 0 | -0.008 | 0.000 | 12.707 | -1.222 | -1.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | LYS | 1 | 0.863 | 0.927 | 10.322 | 23.912 | 23.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | ILE | 0 | -0.031 | -0.007 | 13.178 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | ARG | 1 | 0.868 | 0.916 | 15.334 | 17.647 | 17.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | ILE | 0 | 0.011 | 0.017 | 19.346 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | PHE | 0 | 0.064 | 0.016 | 19.948 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | ASP | -1 | -0.819 | -0.910 | 24.388 | -10.501 | -10.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | LEU | 0 | -0.066 | -0.015 | 23.538 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | GLY | 0 | 0.111 | 0.071 | 28.105 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | ARG | 1 | 0.844 | 0.900 | 31.114 | 7.962 | 7.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | LYS | 1 | 0.858 | 0.921 | 28.306 | 10.879 | 10.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | LYS | 1 | 0.936 | 0.949 | 33.611 | 8.544 | 8.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | ALA | 0 | -0.017 | 0.012 | 37.041 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | LYS | 1 | 0.959 | 0.978 | 39.093 | 7.238 | 7.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | VAL | 0 | 0.002 | 0.003 | 40.356 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | ASP | -1 | -0.819 | -0.914 | 42.234 | -6.974 | -6.974 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | GLU | -1 | -0.802 | -0.867 | 41.297 | -7.615 | -7.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | PHE | 0 | -0.125 | -0.066 | 36.236 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | PRO | 0 | 0.102 | 0.050 | 40.032 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | LEU | 0 | 0.001 | 0.013 | 37.283 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | GLY | 0 | 0.026 | 0.009 | 35.880 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | GLY | 0 | 0.026 | 0.019 | 34.097 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | HIS | 0 | -0.016 | -0.030 | 31.097 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | MET | 0 | -0.006 | 0.011 | 23.624 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | VAL | 0 | -0.013 | -0.015 | 28.239 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | SER | 0 | 0.023 | 0.010 | 25.457 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | ASP | -1 | -0.793 | -0.889 | 27.044 | -9.652 | -9.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | GLU | -1 | -0.834 | -0.903 | 24.455 | -12.543 | -12.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | TYR | 0 | -0.007 | -0.008 | 25.184 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | GLU | -1 | -0.804 | -0.912 | 20.676 | -14.663 | -14.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | GLN | 0 | -0.004 | -0.021 | 16.644 | 0.751 | 0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | LEU | 0 | 0.035 | 0.031 | 16.877 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | SER | 0 | -0.024 | -0.016 | 11.821 | -0.806 | -0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | SER | 0 | 0.070 | 0.016 | 11.744 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | GLU | -1 | -0.861 | -0.936 | 7.917 | -33.256 | -33.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | ALA | 0 | -0.004 | 0.011 | 12.397 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | LEU | 0 | 0.030 | 0.016 | 14.728 | 0.943 | 0.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | GLU | -1 | -0.779 | -0.868 | 14.640 | -17.783 | -17.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | ALA | 0 | 0.022 | 0.007 | 14.669 | 0.858 | 0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | ALA | 0 | 0.043 | 0.023 | 16.715 | 0.821 | 0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | ARG | 1 | 0.860 | 0.916 | 18.360 | 16.045 | 16.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | ILE | 0 | -0.028 | -0.019 | 16.990 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | CYS | 0 | -0.075 | -0.024 | 20.544 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | ALA | 0 | 0.102 | 0.052 | 22.282 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | ASN | 0 | -0.017 | -0.031 | 24.252 | 0.791 | 0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | LYS | 1 | 0.838 | 0.926 | 22.285 | 13.170 | 13.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | TYR | 0 | 0.035 | 0.028 | 26.072 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | MET | 0 | 0.035 | 0.048 | 28.456 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | VAL | 0 | -0.019 | -0.009 | 28.869 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | LYS | 1 | 0.928 | 0.970 | 29.349 | 10.104 | 10.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | SER | 0 | -0.004 | -0.029 | 32.441 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | CYS | 0 | 0.015 | 0.025 | 34.470 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | GLY | 0 | 0.055 | 0.046 | 35.580 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | ARG | 1 | 0.885 | 0.921 | 29.658 | 9.588 | 9.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | ASP | -1 | -0.905 | -0.958 | 33.279 | -8.604 | -8.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | GLY | 0 | 0.104 | 0.053 | 35.960 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | PHE | 0 | -0.012 | -0.024 | 29.279 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | HIS | 0 | -0.030 | 0.003 | 30.750 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | MET | 0 | -0.011 | 0.002 | 24.812 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | ARG | 1 | 0.889 | 0.936 | 27.843 | 10.073 | 10.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | VAL | 0 | -0.016 | -0.010 | 21.412 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | ARG | 1 | 0.909 | 0.942 | 24.873 | 10.193 | 10.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | LEU | 0 | 0.023 | 0.020 | 21.609 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | HIS | 0 | 0.018 | 0.011 | 20.826 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | PRO | 0 | -0.075 | -0.023 | 15.885 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | PHE | 0 | 0.007 | -0.008 | 18.056 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | HIS | 0 | -0.028 | -0.008 | 17.707 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | VAL | 0 | -0.006 | -0.011 | 14.037 | -1.141 | -1.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | ILE | 0 | -0.033 | 0.001 | 11.222 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | ARG | 1 | 0.951 | 0.966 | 12.260 | 16.830 | 16.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | ILE | 0 | -0.004 | 0.005 | 6.111 | -1.514 | -1.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | ASN | 0 | 0.059 | 0.040 | 10.290 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | LYS | 1 | 0.894 | 0.953 | 9.828 | 17.364 | 17.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | MET | 0 | -0.037 | -0.069 | 5.797 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | LEU | 0 | 0.039 | 0.063 | 10.141 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | SER | 0 | -0.031 | -0.018 | 9.949 | -0.927 | -0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | CYS | 0 | 0.011 | 0.007 | 11.111 | 1.153 | 1.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | ALA | 0 | 0.040 | 0.021 | 13.124 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | GLY | 0 | 0.004 | 0.010 | 16.456 | 0.866 | 0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | ALA | 0 | 0.042 | 0.018 | 19.078 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | ASP | -1 | -0.838 | -0.894 | 17.698 | -17.459 | -17.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | ARG | 1 | 0.930 | 0.972 | 19.042 | 14.224 | 14.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | LEU | 0 | -0.043 | -0.021 | 17.514 | 0.853 | 0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | GLN | 0 | 0.023 | 0.004 | 20.320 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | THR | 0 | -0.016 | -0.041 | 16.510 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | GLY | 0 | 0.084 | 0.054 | 19.189 | 0.927 | 0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | MET | 0 | -0.022 | -0.024 | 18.241 | -1.141 | -1.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | ARG | 1 | 0.930 | 0.972 | 20.146 | 12.694 | 12.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | GLY | 0 | 0.041 | 0.012 | 19.525 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | ALA | 0 | 0.005 | 0.003 | 17.223 | -1.052 | -1.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | PHE | 0 | -0.037 | -0.013 | 16.384 | -1.184 | -1.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | GLY | 0 | -0.008 | -0.004 | 13.599 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | LYS | 1 | 0.971 | 0.983 | 10.984 | 22.172 | 22.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | PRO | 0 | 0.021 | -0.001 | 12.217 | -0.968 | -0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | GLN | 0 | -0.007 | -0.003 | 6.690 | -5.137 | -5.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | GLY | 0 | 0.040 | 0.011 | 7.941 | -2.921 | -2.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | THR | 0 | -0.005 | 0.004 | 10.456 | 1.780 | 1.780 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | VAL | 0 | -0.004 | -0.009 | 13.591 | -1.000 | -1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | ALA | 0 | 0.020 | 0.028 | 16.018 | 0.855 | 0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | ARG | 1 | 0.816 | 0.890 | 19.589 | 14.450 | 14.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | VAL | 0 | 0.029 | 0.017 | 21.216 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | HIS | 0 | -0.034 | -0.029 | 24.045 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | ILE | 0 | 0.068 | 0.040 | 27.599 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | GLY | 0 | 0.020 | 0.008 | 29.823 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | GLN | 0 | 0.004 | 0.010 | 26.439 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | VAL | 0 | -0.022 | -0.010 | 28.434 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | ILE | 0 | -0.017 | 0.004 | 22.447 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | MET | 0 | -0.042 | -0.028 | 23.633 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | SER | 0 | -0.010 | 0.002 | 26.658 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | ILE | 0 | -0.031 | -0.021 | 28.023 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | ARG | 1 | 0.821 | 0.930 | 31.641 | 8.766 | 8.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | THR | 0 | 0.060 | 0.017 | 35.018 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | LYS | 1 | 0.941 | 0.958 | 37.308 | 7.476 | 7.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | LEU | 0 | 0.042 | 0.020 | 40.247 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | GLN | 0 | 0.043 | 0.026 | 42.054 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | ASN | 0 | -0.001 | -0.001 | 36.938 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | GLU | -1 | -0.814 | -0.907 | 36.818 | -8.173 | -8.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | GLU | -1 | -0.804 | -0.913 | 35.922 | -8.244 | -8.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | HIS | 0 | -0.062 | -0.040 | 33.849 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | VAL | 0 | 0.006 | -0.003 | 31.873 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | ILE | 0 | 0.019 | 0.012 | 31.029 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | GLU | -1 | -0.731 | -0.839 | 30.458 | -10.521 | -10.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | ALA | 0 | -0.025 | -0.010 | 27.959 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | LEU | 0 | -0.022 | -0.019 | 26.371 | -0.674 | -0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | ARG | 1 | 0.873 | 0.911 | 26.137 | 10.083 | 10.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | ARG | 1 | 0.850 | 0.911 | 24.467 | 10.444 | 10.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | ALA | 0 | -0.010 | -0.009 | 22.085 | -0.662 | -0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | LYS | 1 | 0.942 | 0.975 | 21.278 | 10.482 | 10.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | PHE | 0 | 0.003 | 0.018 | 21.054 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | LYS | 1 | 0.847 | 0.928 | 16.741 | 15.465 | 15.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | PHE | 0 | -0.038 | -0.033 | 16.538 | -1.160 | -1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | PRO | 0 | -0.038 | -0.009 | 16.305 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | GLY | 0 | 0.043 | 0.019 | 18.759 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | ARG | 1 | 0.907 | 0.945 | 22.201 | 10.732 | 10.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | GLN | 0 | -0.011 | -0.017 | 22.209 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | LYS | 1 | 0.866 | 0.917 | 27.072 | 10.049 | 10.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | ILE | 0 | -0.038 | -0.019 | 28.378 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | HIS | 0 | 0.016 | 0.010 | 31.555 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | ILE | 0 | 0.038 | 0.030 | 34.540 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | SER | 0 | -0.050 | -0.023 | 36.877 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | LYS | 1 | 1.033 | 1.018 | 38.453 | 7.435 | 7.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | LYS | 1 | 0.843 | 0.934 | 39.429 | 7.698 | 7.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | TRP | 0 | 0.108 | 0.078 | 40.828 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | GLY | 0 | 0.028 | 0.025 | 38.479 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | PHE | 0 | -0.103 | -0.075 | 31.907 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | THR | 0 | -0.031 | -0.003 | 36.793 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | LYS | 1 | 0.945 | 0.965 | 39.239 | 7.639 | 7.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | PHE | 0 | 0.050 | 0.016 | 41.146 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | ASN | 0 | -0.006 | -0.015 | 43.980 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | ALA | 0 | 0.032 | -0.008 | 43.726 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | ASP | -1 | -0.905 | -0.952 | 45.732 | -6.401 | -6.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | GLU | -1 | -0.851 | -0.913 | 48.805 | -5.937 | -5.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | PHE | 0 | -0.049 | -0.043 | 44.748 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | GLU | -1 | -0.840 | -0.929 | 48.823 | -6.441 | -6.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | ASN | 0 | 0.085 | 0.045 | 51.467 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | MET | 0 | -0.068 | -0.025 | 49.994 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | VAL | 0 | 0.033 | 0.024 | 48.755 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | ALA | 0 | 0.031 | 0.013 | 51.902 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | LYS | 1 | 0.838 | 0.902 | 54.724 | 5.917 | 5.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | LYS | 1 | 0.821 | 0.922 | 52.871 | 5.661 | 5.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | CYS | 0 | 0.037 | 0.038 | 52.022 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | LEU | 0 | -0.067 | -0.041 | 46.360 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | ILE | 0 | 0.052 | 0.022 | 47.982 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | PRO | 0 | 0.006 | -0.001 | 45.261 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | ASP | -1 | -0.880 | -0.923 | 41.681 | -7.427 | -7.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | GLY | 0 | 0.013 | 0.002 | 39.992 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | CYS | 0 | -0.047 | -0.028 | 36.232 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | GLY | 0 | -0.020 | -0.004 | 38.534 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | VAL | 0 | -0.005 | -0.008 | 40.004 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | LYS | 1 | 0.888 | 0.943 | 43.273 | 7.044 | 7.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | TYR | 0 | -0.004 | -0.006 | 45.470 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | VAL | 0 | -0.029 | -0.016 | 47.633 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | PRO | 0 | 0.017 | 0.019 | 50.106 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | ASN | 0 | 0.014 | 0.002 | 53.077 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | HIS | 0 | 0.000 | -0.007 | 51.859 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | GLY | 0 | -0.021 | 0.003 | 55.274 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | PRO | 0 | 0.055 | 0.028 | 55.529 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | LEU | 0 | 0.080 | 0.027 | 58.287 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | ASP | -1 | -0.840 | -0.913 | 59.692 | -5.188 | -5.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | LYS | 1 | 0.829 | 0.920 | 52.418 | 5.834 | 5.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | TRP | 0 | 0.015 | 0.009 | 56.091 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | ARG | 1 | 0.962 | 0.954 | 57.993 | 4.945 | 4.945 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | VAL | 0 | -0.019 | 0.004 | 54.926 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | LEU | 0 | -0.089 | -0.038 | 53.587 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | HIS | 0 | -0.041 | -0.024 | 57.189 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | SER | -1 | -0.869 | -0.924 | 58.971 | -5.104 | -5.104 | 0.000 | 0.000 | 0.000 | 0.000 |