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: 1YMLZ
Calculation Name: 5KO7-A-Xray547
Preferred Name:
Target Type:
Ligand Name: flavin mononucleotide
Ligand 3-letter code: FMN
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5KO7
Chain ID: A
UniProt ID: F4KU78
Base Structure: X-ray
Registration Date: 2025-10-04
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 | 202 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2150417.211095 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2070248.794941 |
| FMO2-HF: Total energy | -80168.416154 |
| FMO2-MP2: Total energy | -80402.691094 |
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:5:PRO)
Summations of interaction energy for
fragment #1(A:5:PRO)
| 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. |
| -8.634 | -6.875 | -0.016 | -0.733 | -1.009 | 0 |
Interaction energy analysis for fragmet #1(A:5:PRO)
| 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 | 7 | PHE | 0 | 0.026 | 0.009 | 3.663 | -0.754 | 1.005 | -0.016 | -0.733 | -1.009 | 0.000 |
| 4 | A | 8 | ILE | 0 | 0.022 | 0.010 | 6.880 | 1.037 | 1.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 9 | PRO | 0 | -0.004 | 0.009 | 10.343 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 10 | TYR | 0 | 0.028 | 0.005 | 13.725 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 11 | ALA | 0 | 0.019 | 0.015 | 15.194 | 1.021 | 1.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 12 | GLY | 0 | -0.003 | -0.002 | 17.880 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 13 | ALA | 0 | -0.026 | -0.015 | 20.153 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 14 | GLN | 0 | -0.017 | 0.000 | 23.892 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 15 | PHE | 0 | 0.006 | -0.010 | 25.487 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 16 | GLU | -1 | -0.855 | -0.924 | 29.317 | -10.070 | -10.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 17 | PRO | 0 | 0.014 | -0.025 | 31.944 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 18 | GLU | -1 | -0.948 | -0.957 | 33.381 | -7.973 | -7.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 19 | GLU | -1 | -0.831 | -0.917 | 32.404 | -9.580 | -9.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 20 | MET | 0 | -0.078 | -0.035 | 28.485 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 21 | LEU | 0 | 0.008 | 0.012 | 32.118 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 22 | SER | 0 | 0.036 | 0.029 | 35.440 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 23 | LYS | 1 | 0.917 | 0.958 | 30.627 | 9.760 | 9.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 24 | SER | 0 | -0.075 | -0.039 | 32.418 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 25 | ALA | 0 | -0.003 | -0.007 | 33.420 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 26 | GLU | -1 | -0.928 | -0.969 | 35.852 | -8.330 | -8.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 27 | TYR | 0 | 0.008 | 0.002 | 29.627 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 28 | TYR | 0 | -0.032 | -0.014 | 34.111 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 29 | GLN | 0 | 0.015 | -0.004 | 35.823 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 30 | PHE | 0 | -0.020 | -0.003 | 33.661 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 31 | MET | 0 | -0.022 | -0.006 | 31.200 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 32 | ASP | -1 | -0.897 | -0.922 | 35.871 | -7.677 | -7.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 33 | HIS | 0 | 0.045 | 0.029 | 39.121 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 34 | ARG | 1 | 0.916 | 0.986 | 34.788 | 8.704 | 8.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 35 | ARG | 1 | 0.850 | 0.918 | 38.772 | 7.147 | 7.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 36 | THR | 0 | -0.038 | -0.021 | 38.788 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 37 | VAL | 0 | 0.027 | 0.019 | 40.773 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 38 | ARG | 1 | 0.959 | 0.969 | 42.537 | 7.054 | 7.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 39 | GLU | -1 | -0.821 | -0.905 | 45.195 | -6.493 | -6.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 40 | PHE | 0 | -0.025 | -0.015 | 39.882 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 41 | SER | 0 | 0.022 | 0.006 | 44.982 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 42 | ASN | 0 | 0.009 | -0.001 | 44.399 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 43 | ARG | 1 | 0.926 | 0.980 | 44.056 | 7.134 | 7.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 44 | ALA | 0 | 0.034 | 0.007 | 41.708 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 45 | ILE | 0 | 0.019 | 0.008 | 36.190 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 46 | PRO | 0 | 0.021 | 0.010 | 35.308 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 47 | LEU | 0 | 0.048 | 0.031 | 31.373 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 48 | GLU | -1 | -0.839 | -0.918 | 30.035 | -10.476 | -10.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 49 | VAL | 0 | -0.058 | -0.021 | 29.845 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 50 | ILE | 0 | -0.010 | -0.010 | 30.739 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 51 | GLU | -1 | -0.896 | -0.954 | 26.805 | -11.279 | -11.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 52 | ASN | 0 | 0.028 | 0.009 | 26.010 | -0.877 | -0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 53 | ILE | 0 | -0.025 | 0.010 | 25.994 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 54 | VAL | 0 | 0.005 | -0.010 | 24.521 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 55 | MET | 0 | -0.032 | -0.018 | 21.367 | -0.830 | -0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 56 | THR | 0 | -0.004 | -0.013 | 21.379 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 57 | ALA | 0 | -0.013 | -0.002 | 22.350 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 58 | SER | 0 | -0.017 | -0.009 | 18.205 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 59 | THR | 0 | -0.052 | -0.037 | 17.672 | -0.941 | -0.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 60 | ALA | 0 | -0.017 | 0.013 | 17.895 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 61 | PRO | 0 | 0.001 | 0.004 | 15.635 | -1.025 | -1.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 62 | SER | 0 | 0.023 | -0.006 | 14.973 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 63 | GLY | 0 | 0.008 | 0.010 | 14.363 | -1.239 | -1.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 64 | ALA | 0 | -0.052 | -0.040 | 11.529 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 65 | HIS | 0 | -0.008 | -0.001 | 9.220 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 66 | LYS | 1 | 0.786 | 0.871 | 11.911 | 19.729 | 19.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 67 | GLN | 0 | 0.017 | 0.027 | 13.340 | 1.540 | 1.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 68 | PRO | 0 | -0.018 | 0.015 | 16.755 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 69 | TRP | 0 | 0.004 | -0.031 | 18.002 | 1.067 | 1.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 70 | THR | 0 | -0.053 | -0.044 | 21.979 | -0.646 | -0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 71 | PHE | 0 | 0.023 | 0.006 | 22.849 | 0.561 | 0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 72 | VAL | 0 | 0.002 | -0.001 | 26.977 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 73 | VAL | 0 | 0.031 | 0.025 | 29.325 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 74 | VAL | 0 | -0.024 | -0.014 | 31.815 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 75 | SER | 0 | 0.066 | 0.026 | 35.461 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 76 | ASP | -1 | -0.828 | -0.912 | 38.057 | -7.447 | -7.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 77 | PRO | 0 | 0.041 | 0.010 | 40.261 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 78 | GLN | 0 | 0.033 | 0.018 | 43.425 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 79 | ILE | 0 | -0.037 | -0.021 | 37.408 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 80 | LYS | 1 | 0.836 | 0.932 | 39.813 | 7.703 | 7.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 81 | ALA | 0 | 0.052 | 0.032 | 41.901 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 82 | LYS | 1 | 0.848 | 0.923 | 43.066 | 7.365 | 7.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 83 | ILE | 0 | 0.008 | -0.005 | 37.710 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 84 | ARG | 1 | 0.798 | 0.879 | 41.975 | 6.549 | 6.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 85 | GLN | 0 | 0.007 | -0.006 | 44.590 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 86 | ALA | 0 | -0.041 | -0.009 | 43.061 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 87 | ALA | 0 | 0.032 | 0.013 | 42.232 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 88 | GLU | -1 | -0.829 | -0.893 | 44.065 | -6.441 | -6.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 89 | LYS | 1 | 0.910 | 0.949 | 47.776 | 6.571 | 6.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 90 | GLU | -1 | -0.815 | -0.916 | 42.423 | -7.484 | -7.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 91 | GLU | -1 | -0.859 | -0.921 | 45.568 | -6.898 | -6.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 92 | PHE | 0 | -0.062 | -0.039 | 47.764 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 93 | GLU | -1 | -1.019 | -0.993 | 49.538 | -6.306 | -6.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 94 | SER | -1 | -0.980 | -0.976 | 50.009 | -6.092 | -6.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 113 | ASP | 0 | -0.121 | -0.054 | 48.582 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 114 | TRP | 0 | 0.128 | 0.054 | 48.436 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 115 | HIS | 0 | 0.006 | 0.012 | 49.167 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 116 | LYS | 1 | 0.790 | 0.870 | 43.786 | 7.070 | 7.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 117 | PRO | 0 | 0.046 | 0.017 | 46.267 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 118 | PHE | 0 | 0.031 | 0.009 | 42.528 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 119 | LEU | 0 | -0.026 | -0.012 | 40.583 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 120 | GLU | -1 | -0.874 | -0.937 | 42.489 | -6.816 | -6.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 121 | ILE | 0 | -0.029 | -0.020 | 44.296 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 122 | ALA | 0 | 0.005 | 0.020 | 40.296 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 123 | PRO | 0 | -0.038 | -0.016 | 39.532 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 124 | TYR | 0 | -0.002 | -0.015 | 35.258 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 125 | LEU | 0 | -0.022 | 0.002 | 36.420 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 126 | ILE | 0 | 0.011 | 0.007 | 29.757 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 127 | VAL | 0 | -0.003 | -0.004 | 32.302 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 128 | VAL | 0 | 0.009 | 0.008 | 26.737 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 129 | PHE | 0 | 0.002 | -0.011 | 27.482 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 130 | ARG | 1 | 0.937 | 0.976 | 24.564 | 10.329 | 10.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 131 | LYS | 1 | 0.898 | 0.950 | 18.965 | 16.111 | 16.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 132 | ALA | 0 | 0.015 | 0.007 | 21.984 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 133 | TYR | 0 | 0.002 | -0.018 | 20.077 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 134 | ASP | -1 | -0.789 | -0.861 | 16.080 | -17.563 | -17.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 135 | VAL | 0 | -0.015 | -0.026 | 18.947 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 136 | LEU | 0 | -0.009 | 0.008 | 14.444 | -0.708 | -0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 137 | PRO | 0 | 0.012 | 0.001 | 17.444 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 138 | ASP | -1 | -0.836 | -0.899 | 18.116 | -15.634 | -15.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 139 | GLY | 0 | 0.016 | 0.010 | 21.186 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 140 | THR | 0 | -0.096 | -0.066 | 18.356 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 141 | GLN | 0 | 0.017 | 0.002 | 19.587 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 142 | ARG | 1 | 0.943 | 0.979 | 11.240 | 21.959 | 21.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 143 | LYS | 1 | 0.975 | 0.973 | 17.174 | 12.721 | 12.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 144 | ASN | 0 | -0.012 | 0.015 | 17.119 | -1.893 | -1.893 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 145 | TYR | 0 | 0.019 | -0.003 | 14.512 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 146 | TYR | 0 | 0.024 | 0.014 | 18.548 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 147 | VAL | 0 | 0.053 | 0.047 | 20.696 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 148 | GLN | 0 | -0.003 | -0.010 | 22.232 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 149 | GLU | -1 | -0.849 | -0.928 | 22.378 | -12.327 | -12.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 150 | SER | 0 | -0.007 | -0.020 | 19.198 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 151 | VAL | 0 | 0.000 | 0.000 | 21.087 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 152 | GLY | 0 | 0.028 | 0.019 | 23.771 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 153 | ILE | 0 | -0.018 | -0.008 | 21.392 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 154 | ALA | 0 | 0.041 | 0.029 | 21.726 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 155 | CYS | 0 | -0.048 | -0.026 | 23.446 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 156 | GLY | 0 | 0.004 | 0.008 | 26.773 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 157 | PHE | 0 | 0.003 | -0.002 | 20.566 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 158 | LEU | 0 | -0.016 | 0.003 | 25.800 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 159 | LEU | 0 | -0.036 | -0.028 | 27.911 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 160 | ALA | 0 | 0.003 | 0.007 | 28.110 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 161 | ALA | 0 | 0.018 | 0.010 | 27.330 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 162 | ILE | 0 | -0.030 | -0.026 | 29.428 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 163 | HIS | 0 | -0.017 | -0.017 | 32.813 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 164 | GLN | 0 | -0.022 | -0.019 | 29.783 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 165 | ALA | 0 | -0.032 | -0.004 | 32.733 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 166 | GLY | 0 | -0.015 | 0.001 | 34.311 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 167 | LEU | 0 | -0.084 | -0.028 | 34.845 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 168 | VAL | 0 | 0.015 | 0.003 | 37.447 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 169 | ALA | 0 | 0.027 | -0.009 | 35.940 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 170 | LEU | 0 | -0.047 | -0.015 | 37.884 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 171 | THR | 0 | -0.010 | -0.013 | 34.135 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 172 | HIS | 0 | -0.004 | -0.012 | 36.543 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 173 | THR | 0 | 0.057 | 0.021 | 36.267 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 174 | PRO | 0 | -0.027 | 0.002 | 33.927 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 175 | SER | 0 | -0.006 | 0.008 | 36.387 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 176 | PRO | 0 | 0.039 | 0.024 | 40.015 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 177 | MET | 0 | 0.005 | -0.014 | 33.282 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 178 | ASN | 0 | 0.034 | -0.002 | 36.405 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 179 | PHE | 0 | -0.018 | -0.001 | 38.222 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 180 | LEU | 0 | 0.021 | 0.010 | 35.273 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 181 | GLN | 0 | -0.023 | -0.042 | 30.391 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 182 | LYS | 1 | 0.958 | 0.981 | 34.452 | 7.661 | 7.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 183 | ILE | 0 | -0.029 | -0.001 | 37.007 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 184 | LEU | 0 | -0.012 | -0.008 | 32.897 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 185 | GLN | 0 | -0.055 | -0.019 | 32.511 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 186 | ARG | 1 | 0.823 | 0.896 | 26.064 | 11.041 | 11.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 187 | PRO | 0 | 0.035 | 0.030 | 26.028 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 188 | GLU | -1 | -0.885 | -0.952 | 28.060 | -10.590 | -10.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 189 | ASN | 0 | -0.023 | -0.006 | 22.351 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 190 | GLU | -1 | -0.787 | -0.843 | 25.182 | -12.523 | -12.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 191 | ARG | 1 | 0.850 | 0.912 | 27.059 | 10.699 | 10.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 192 | PRO | 0 | -0.027 | 0.011 | 29.120 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 193 | PHE | 0 | -0.053 | -0.037 | 27.955 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 194 | LEU | 0 | 0.033 | 0.004 | 30.350 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 195 | LEU | 0 | -0.022 | 0.010 | 32.423 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 196 | VAL | 0 | 0.019 | 0.004 | 32.198 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 197 | PRO | 0 | -0.010 | 0.011 | 35.055 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 198 | VAL | 0 | 0.019 | -0.002 | 33.695 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 199 | GLY | 0 | 0.008 | -0.013 | 37.185 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 200 | TYR | 0 | 0.045 | 0.032 | 39.902 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 201 | PRO | 0 | 0.025 | 0.017 | 42.496 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 202 | ALA | 0 | -0.023 | -0.021 | 44.892 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 203 | GLU | -1 | -0.935 | -0.977 | 48.494 | -6.109 | -6.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 204 | GLY | 0 | -0.005 | 0.002 | 50.999 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 205 | ALA | 0 | -0.070 | -0.021 | 47.551 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 206 | MET | 0 | -0.022 | -0.010 | 49.639 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 207 | VAL | 0 | -0.027 | -0.020 | 44.653 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 208 | PRO | 0 | -0.006 | 0.005 | 46.797 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 209 | ASP | -1 | -0.824 | -0.907 | 47.915 | -6.423 | -6.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 210 | LEU | 0 | -0.085 | -0.039 | 44.613 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 211 | GLN | 0 | 0.010 | 0.004 | 46.223 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 212 | ARG | 1 | 0.771 | 0.857 | 39.080 | 7.825 | 7.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 213 | LYS | 1 | 0.921 | 0.964 | 40.091 | 7.804 | 7.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 214 | ASP | -1 | -0.760 | -0.878 | 41.858 | -7.221 | -7.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 215 | LYS | 1 | 0.979 | 0.976 | 39.447 | 7.703 | 7.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 216 | ALA | 0 | 0.013 | 0.007 | 40.415 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 217 | ALA | 0 | -0.026 | -0.008 | 42.472 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 218 | VAL | 0 | -0.084 | -0.057 | 37.016 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 219 | MET | 0 | -0.059 | -0.016 | 34.477 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 220 | VAL | 0 | 0.022 | 0.016 | 36.806 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 221 | VAL | 0 | -0.043 | -0.027 | 35.771 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 222 | TYR | 0 | -0.010 | -0.002 | 35.301 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 223 | HIS | 0 | -0.030 | -0.020 | 35.902 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 224 | HIS | -1 | -0.921 | -0.946 | 35.488 | -8.082 | -8.082 | 0.000 | 0.000 | 0.000 | 0.000 |