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: 4GL9N
Calculation Name: 4V7C-A-Other547
Preferred Name:
Target Type:
Ligand Name: (2s)-amino[(4r,6s)-2-amino-6-hydroxy-3,4,5,6-tetrahydropyrimidin-4-yl]ethanoic acid | (2z)-2-amino-3-(carbamoylamino)prop-2-enoic acid | beta-lysine | diaminopropanoic acid
Ligand 3-letter code: 5OH | UAL | KBE | DPP
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4V7C
Chain ID: A
UniProt ID: P0A7J3
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 | 225 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2363140.659739 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2279665.48618 |
| FMO2-HF: Total energy | -83475.17356 |
| FMO2-MP2: Total energy | -83719.372612 |
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:3:LYS)
Summations of interaction energy for
fragment #1(A:3:LYS)
| 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. |
| 254.787 | 255.968 | -0.01 | -0.499 | -0.672 | 0 |
Interaction energy analysis for fragmet #1(A:3:LYS)
| 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 | 5 | THR | 0 | 0.065 | 0.034 | 3.865 | -1.078 | 0.103 | -0.010 | -0.499 | -0.672 | 0.000 |
| 4 | A | 6 | LYS | 1 | 1.031 | 1.000 | 6.336 | 39.105 | 39.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 7 | ARG | 1 | 0.842 | 0.921 | 9.425 | 48.675 | 48.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 8 | MET | 0 | 0.017 | 0.019 | 6.394 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 9 | ARG | 1 | 0.841 | 0.911 | 5.262 | 67.993 | 67.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 10 | VAL | 0 | 0.073 | 0.033 | 9.513 | 1.605 | 1.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 11 | ILE | 0 | 0.002 | 0.012 | 11.280 | 2.054 | 2.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 12 | ARG | 1 | 0.934 | 0.966 | 6.667 | 65.867 | 65.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 13 | GLU | -1 | -0.949 | -0.980 | 11.892 | -40.461 | -40.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 14 | LYS | 1 | 0.866 | 0.955 | 14.538 | 35.201 | 35.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 15 | VAL | 0 | -0.055 | -0.022 | 13.648 | 1.713 | 1.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 16 | ASP | -1 | -0.798 | -0.875 | 14.554 | -34.336 | -34.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 17 | ALA | 0 | -0.057 | -0.051 | 12.026 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 18 | THR | 0 | -0.115 | -0.068 | 13.956 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 19 | LYS | 1 | 0.897 | 0.961 | 17.026 | 27.513 | 27.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 20 | GLN | 0 | -0.079 | -0.029 | 18.542 | -1.662 | -1.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 21 | TYR | 0 | 0.006 | -0.011 | 17.868 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 22 | ASP | -1 | -0.783 | -0.888 | 22.059 | -21.495 | -21.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 23 | ILE | 0 | 0.024 | 0.001 | 24.109 | -1.151 | -1.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 24 | ASN | 0 | -0.029 | -0.037 | 25.315 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 25 | GLU | -1 | -0.839 | -0.921 | 24.093 | -23.869 | -23.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 26 | ALA | 0 | -0.025 | -0.021 | 20.374 | -0.872 | -0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 27 | ILE | 0 | -0.045 | -0.011 | 21.410 | -1.200 | -1.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 28 | ALA | 0 | 0.004 | 0.014 | 23.945 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | LEU | 0 | 0.039 | 0.020 | 18.032 | -0.658 | -0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | LEU | 0 | 0.003 | -0.004 | 18.172 | -1.466 | -1.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | LYS | 1 | 0.804 | 0.875 | 18.824 | 22.986 | 22.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 32 | GLU | -1 | -0.929 | -0.946 | 19.851 | -28.213 | -28.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 33 | LEU | 0 | -0.070 | -0.051 | 14.456 | -2.245 | -2.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 34 | ALA | 0 | -0.003 | 0.015 | 14.805 | -2.482 | -2.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 35 | THR | 0 | 0.013 | 0.002 | 14.722 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 36 | ALA | 0 | -0.067 | -0.022 | 15.191 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 37 | LYS | 1 | 0.946 | 0.962 | 16.579 | 34.371 | 34.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 38 | PHE | 0 | 0.028 | 0.007 | 15.882 | 0.854 | 0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 39 | VAL | 0 | 0.048 | 0.032 | 20.200 | -0.976 | -0.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 40 | GLU | -1 | -0.768 | -0.883 | 15.343 | -37.912 | -37.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 41 | SER | 0 | -0.011 | -0.018 | 18.325 | 1.892 | 1.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 42 | VAL | 0 | -0.010 | 0.002 | 17.869 | -1.819 | -1.819 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 43 | ASP | -1 | -0.886 | -0.949 | 15.874 | -31.748 | -31.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 44 | VAL | 0 | 0.002 | -0.008 | 17.262 | -0.933 | -0.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 45 | ALA | 0 | -0.011 | -0.003 | 14.453 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 46 | VAL | 0 | 0.021 | -0.001 | 16.497 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | ASN | 0 | -0.005 | 0.004 | 16.434 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | LEU | 0 | 0.031 | 0.004 | 18.238 | 1.006 | 1.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 49 | GLY | 0 | -0.033 | -0.011 | 21.883 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | ILE | 0 | -0.100 | -0.064 | 23.687 | 1.140 | 1.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | ASP | -1 | -0.839 | -0.915 | 23.866 | -22.536 | -22.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 52 | ALA | 0 | -0.003 | -0.011 | 21.990 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 53 | ARG | 1 | 0.864 | 0.931 | 21.153 | 24.315 | 24.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 54 | LYS | 1 | 0.890 | 0.942 | 26.233 | 19.115 | 19.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 55 | SER | 0 | 0.011 | 0.012 | 29.357 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 56 | ASP | -1 | -0.855 | -0.934 | 31.638 | -17.698 | -17.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 57 | GLN | 0 | 0.014 | -0.003 | 28.366 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 58 | ASN | 0 | -0.047 | -0.013 | 26.965 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 59 | VAL | 0 | 0.009 | 0.018 | 25.389 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 60 | ARG | 1 | 0.892 | 0.934 | 25.925 | 19.265 | 19.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 61 | GLY | 0 | 0.030 | 0.022 | 28.108 | 0.791 | 0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 62 | ALA | 0 | -0.041 | -0.024 | 28.857 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 63 | THR | 0 | -0.021 | 0.005 | 28.207 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 64 | VAL | 0 | 0.038 | 0.004 | 30.242 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 65 | LEU | 0 | -0.004 | 0.018 | 26.349 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 66 | PRO | 0 | 0.005 | 0.014 | 30.516 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 67 | HIS | 0 | -0.006 | 0.000 | 30.501 | 0.937 | 0.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 68 | GLY | 0 | 0.031 | 0.023 | 30.794 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 69 | THR | 0 | -0.002 | -0.022 | 26.065 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 70 | GLY | 0 | 0.034 | 0.024 | 25.830 | -0.861 | -0.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 71 | ARG | 1 | 0.831 | 0.894 | 23.920 | 23.313 | 23.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 72 | SER | 0 | 0.039 | 0.025 | 27.691 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 73 | VAL | 0 | 0.014 | 0.024 | 28.205 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 74 | ARG | 1 | 0.896 | 0.944 | 30.215 | 19.009 | 19.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 75 | VAL | 0 | 0.021 | 0.006 | 31.823 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 76 | ALA | 0 | 0.024 | 0.021 | 34.300 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 77 | VAL | 0 | -0.048 | -0.033 | 36.021 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 78 | PHE | 0 | 0.014 | 0.014 | 36.408 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 79 | THR | 0 | -0.054 | -0.041 | 40.942 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 80 | GLN | 0 | 0.029 | 0.000 | 44.424 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 81 | GLY | 0 | 0.050 | 0.027 | 48.123 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 82 | ALA | 0 | 0.074 | 0.029 | 50.509 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 83 | ASN | 0 | -0.002 | -0.004 | 46.233 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 84 | ALA | 0 | 0.005 | 0.012 | 46.073 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 85 | GLU | -1 | -0.909 | -0.956 | 46.849 | -12.085 | -12.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 86 | ALA | 0 | 0.010 | -0.002 | 47.525 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 87 | ALA | 0 | -0.016 | -0.006 | 42.691 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | LYS | 1 | 0.938 | 0.960 | 43.256 | 13.432 | 13.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | ALA | 0 | 0.028 | 0.014 | 44.822 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 90 | ALA | 0 | -0.098 | -0.038 | 42.660 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 91 | GLY | 0 | 0.043 | 0.020 | 41.111 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 92 | ALA | 0 | -0.052 | -0.025 | 38.472 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 93 | GLU | -1 | -0.872 | -0.927 | 34.875 | -16.926 | -16.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 94 | LEU | 0 | -0.008 | -0.003 | 37.332 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 95 | VAL | 0 | -0.018 | -0.016 | 39.398 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 96 | GLY | 0 | 0.006 | 0.025 | 41.440 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 97 | MET | 0 | 0.007 | -0.002 | 42.719 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 98 | GLU | -1 | -0.839 | -0.928 | 44.094 | -13.527 | -13.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 99 | ASP | -1 | -0.909 | -0.961 | 44.751 | -12.847 | -12.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 100 | LEU | 0 | 0.004 | 0.006 | 44.818 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 101 | ALA | 0 | 0.011 | 0.004 | 40.316 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 102 | ASP | -1 | -0.880 | -0.957 | 39.599 | -15.336 | -15.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 103 | GLN | 0 | -0.016 | -0.019 | 40.064 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 104 | ILE | 0 | 0.005 | 0.000 | 35.711 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 105 | LYS | 1 | 0.809 | 0.910 | 34.779 | 16.692 | 16.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 106 | LYS | 1 | 0.895 | 0.963 | 35.713 | 14.814 | 14.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 107 | GLY | 0 | 0.033 | 0.014 | 35.379 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 108 | GLU | -1 | -0.907 | -0.930 | 35.150 | -16.574 | -16.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 109 | MET | 0 | -0.066 | -0.035 | 30.883 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | ASN | 0 | -0.004 | -0.003 | 30.421 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | PHE | 0 | -0.003 | -0.022 | 30.215 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 112 | ASP | -1 | -0.830 | -0.893 | 26.421 | -22.861 | -22.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 113 | VAL | 0 | -0.073 | -0.045 | 27.565 | -0.549 | -0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 114 | VAL | 0 | 0.005 | 0.017 | 30.231 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 115 | ILE | 0 | -0.038 | -0.019 | 33.324 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 116 | ALA | 0 | 0.031 | 0.007 | 36.177 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 117 | SER | 0 | 0.033 | -0.011 | 39.253 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 118 | PRO | 0 | 0.001 | -0.016 | 42.186 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | ASP | -1 | -0.845 | -0.882 | 43.166 | -13.205 | -13.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | ALA | 0 | 0.058 | 0.041 | 42.960 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 121 | MET | 0 | -0.033 | -0.020 | 36.631 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 122 | ARG | 1 | 0.793 | 0.877 | 40.273 | 12.816 | 12.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 123 | VAL | 0 | 0.014 | 0.022 | 41.604 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 124 | VAL | 0 | 0.016 | 0.007 | 35.948 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 125 | GLY | 0 | -0.019 | -0.011 | 36.351 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 126 | GLN | 0 | -0.001 | 0.010 | 36.393 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 127 | LEU | 0 | 0.067 | 0.024 | 36.305 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 128 | GLY | 0 | 0.082 | 0.042 | 33.723 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 129 | GLN | 0 | -0.032 | -0.022 | 30.660 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 130 | VAL | 0 | -0.009 | -0.005 | 29.251 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 131 | LEU | 0 | 0.046 | 0.029 | 28.653 | -0.727 | -0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 132 | GLY | 0 | 0.010 | 0.002 | 27.774 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 133 | PRO | 0 | -0.045 | -0.026 | 24.028 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 134 | ARG | 1 | 0.923 | 0.956 | 22.937 | 21.827 | 21.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 135 | GLY | 0 | 0.005 | 0.016 | 24.409 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 136 | LEU | 0 | -0.009 | -0.001 | 25.425 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 137 | MET | 0 | -0.035 | 0.002 | 28.586 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 138 | PRO | 0 | 0.011 | 0.016 | 31.016 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 139 | ASN | 0 | -0.022 | -0.039 | 32.056 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 140 | PRO | 0 | 0.089 | 0.043 | 34.040 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 141 | LYS | 1 | 0.911 | 0.967 | 30.838 | 18.475 | 18.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 142 | VAL | 0 | -0.076 | -0.052 | 28.693 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 143 | GLY | 0 | 0.063 | 0.039 | 31.570 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 144 | THR | 0 | 0.000 | -0.001 | 31.942 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 145 | VAL | 0 | 0.003 | -0.004 | 35.116 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 146 | THR | 0 | 0.007 | -0.015 | 38.240 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 147 | PRO | 0 | 0.042 | 0.021 | 41.260 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 148 | ASN | 0 | 0.014 | 0.027 | 41.596 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 149 | VAL | 0 | 0.030 | 0.001 | 40.807 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 150 | ALA | 0 | 0.031 | 0.010 | 40.848 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 151 | GLU | -1 | -0.891 | -0.923 | 40.428 | -14.491 | -14.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 152 | ALA | 0 | 0.020 | 0.007 | 37.160 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 153 | VAL | 0 | -0.002 | -0.014 | 36.366 | -0.559 | -0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 154 | LYS | 1 | 0.895 | 0.970 | 36.740 | 13.960 | 13.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 155 | ASN | 0 | 0.026 | 0.014 | 35.340 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 156 | ALA | 0 | 0.005 | -0.006 | 32.457 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 157 | LYS | 1 | 0.776 | 0.877 | 32.325 | 17.030 | 17.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 158 | ALA | 0 | 0.003 | 0.014 | 34.092 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 159 | GLY | 0 | -0.023 | -0.002 | 30.330 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 160 | GLN | 0 | -0.031 | -0.024 | 30.030 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 161 | VAL | 0 | -0.004 | 0.011 | 24.142 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 162 | ARG | 1 | 0.865 | 0.920 | 26.700 | 21.542 | 21.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 163 | TYR | 0 | 0.028 | 0.017 | 24.034 | -0.894 | -0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 164 | ARG | 1 | 0.955 | 0.948 | 23.142 | 23.581 | 23.581 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 165 | ASN | 0 | 0.014 | 0.029 | 21.201 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 166 | ASP | -1 | -0.768 | -0.890 | 16.581 | -30.336 | -30.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 167 | LYS | 1 | 0.969 | 0.967 | 16.669 | 31.451 | 31.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 168 | ASN | 0 | -0.130 | -0.072 | 15.296 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 169 | GLY | 0 | 0.065 | 0.039 | 18.478 | 0.586 | 0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 170 | ILE | 0 | -0.074 | -0.018 | 14.232 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 171 | ILE | 0 | 0.000 | 0.000 | 17.582 | 1.244 | 1.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 172 | HIS | 0 | 0.021 | -0.001 | 14.019 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 173 | THR | 0 | -0.041 | -0.006 | 17.982 | 1.013 | 1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 174 | THR | 0 | 0.007 | 0.010 | 19.910 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 175 | ILE | 0 | -0.005 | -0.014 | 21.275 | 1.079 | 1.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 176 | GLY | 0 | 0.077 | 0.043 | 22.926 | 1.104 | 1.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 177 | LYS | 1 | 0.836 | 0.940 | 22.213 | 23.646 | 23.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 178 | VAL | 0 | 0.048 | 0.018 | 19.501 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 179 | ASP | -1 | -0.941 | -0.968 | 21.956 | -22.149 | -22.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 180 | PHE | 0 | 0.024 | 0.018 | 25.300 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 181 | ASP | -1 | -0.786 | -0.867 | 26.575 | -20.254 | -20.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 182 | ALA | 0 | 0.039 | 0.013 | 26.866 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 183 | ASP | -1 | -0.851 | -0.932 | 27.932 | -19.503 | -19.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 184 | LYS | 1 | 0.832 | 0.902 | 29.471 | 18.619 | 18.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 185 | LEU | 0 | -0.022 | -0.014 | 23.177 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 186 | LYS | 1 | 0.942 | 0.992 | 26.748 | 19.152 | 19.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 187 | GLU | -1 | -0.848 | -0.931 | 28.271 | -18.670 | -18.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 188 | ASN | 0 | -0.064 | -0.038 | 26.914 | 0.723 | 0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 189 | LEU | 0 | -0.018 | -0.016 | 22.222 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 190 | GLU | -1 | -0.844 | -0.937 | 25.741 | -19.981 | -19.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 191 | ALA | 0 | -0.002 | 0.005 | 28.680 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 192 | LEU | 0 | -0.025 | -0.009 | 23.003 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 193 | LEU | 0 | -0.010 | -0.006 | 22.998 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 194 | VAL | 0 | 0.043 | 0.017 | 26.619 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 195 | ALA | 0 | 0.022 | 0.012 | 28.657 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 196 | LEU | 0 | -0.014 | -0.018 | 22.854 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 197 | LYS | 1 | 0.901 | 0.962 | 27.560 | 20.433 | 20.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 198 | LYS | 1 | 0.937 | 0.978 | 30.115 | 17.043 | 17.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 199 | ALA | 0 | -0.050 | -0.024 | 29.377 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 200 | LYS | 1 | 0.921 | 0.987 | 29.436 | 18.376 | 18.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 201 | PRO | 0 | -0.020 | 0.013 | 29.199 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 202 | THR | 0 | 0.033 | -0.007 | 32.073 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 203 | GLN | 0 | 0.033 | 0.030 | 33.060 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 204 | ALA | 0 | -0.025 | -0.010 | 29.037 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 205 | LYS | 1 | 0.966 | 0.983 | 30.552 | 17.364 | 17.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 206 | GLY | 0 | 0.021 | 0.014 | 28.805 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 207 | VAL | 0 | 0.024 | 0.000 | 24.954 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 208 | TYR | 0 | 0.002 | -0.016 | 25.109 | -0.790 | -0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 209 | ILE | 0 | 0.005 | 0.016 | 22.796 | -0.588 | -0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 210 | LYS | 1 | 0.897 | 0.956 | 19.545 | 27.700 | 27.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 211 | LYS | 1 | 0.931 | 0.971 | 15.269 | 33.882 | 33.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 212 | VAL | 0 | 0.061 | 0.042 | 18.070 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 213 | SER | 0 | -0.079 | -0.062 | 14.312 | -1.756 | -1.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 214 | ILE | 0 | 0.054 | 0.050 | 16.262 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 215 | SER | 0 | -0.030 | -0.040 | 12.515 | -2.988 | -2.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 216 | THR | 0 | 0.049 | 0.011 | 13.833 | 1.916 | 1.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 217 | THR | 0 | 0.004 | 0.006 | 13.096 | -1.802 | -1.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 218 | MET | 0 | -0.083 | -0.042 | 10.967 | -3.473 | -3.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 219 | GLY | 0 | 0.102 | 0.061 | 11.576 | -1.965 | -1.965 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 220 | ALA | 0 | -0.039 | -0.027 | 9.693 | -4.675 | -4.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 221 | GLY | 0 | -0.021 | 0.008 | 10.185 | 3.165 | 3.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 222 | VAL | 0 | 0.035 | 0.019 | 12.076 | -1.125 | -1.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 223 | ALA | 0 | -0.048 | -0.032 | 15.290 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 224 | VAL | 0 | -0.016 | 0.003 | 16.884 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 225 | ASP | -1 | -0.824 | -0.916 | 20.487 | -23.115 | -23.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 226 | GLN | 0 | -0.097 | -0.077 | 23.626 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 227 | ALA | -1 | -0.909 | -0.936 | 25.443 | -19.640 | -19.640 | 0.000 | 0.000 | 0.000 | 0.000 |