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: 4YL4N
Calculation Name: 2D86-A-Other547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2D86
Chain ID: A
UniProt ID: Q9UKW4
Base Structure: SolutionNMR
Registration Date: 2025-10-05
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 | 143 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1317838.118794 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1260494.615989 |
| FMO2-HF: Total energy | -57343.502805 |
| FMO2-MP2: Total energy | -57506.520565 |
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:GLY)
Summations of interaction energy for
fragment #1(A:1: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. |
| 18.771 | 19.638 | -0.007 | -0.256 | -0.604 | 0 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | SER | 0 | 0.030 | 0.006 | 3.823 | 3.547 | 4.414 | -0.007 | -0.256 | -0.604 | 0.000 |
| 4 | A | 4 | GLY | 0 | 0.030 | 0.022 | 6.245 | 1.881 | 1.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | SER | 0 | -0.007 | -0.003 | 9.359 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | SER | 0 | -0.015 | -0.011 | 11.871 | 0.963 | 0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | GLY | 0 | 0.040 | 0.018 | 15.699 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | MET | 0 | -0.024 | -0.003 | 17.018 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | GLU | -1 | -0.823 | -0.907 | 11.994 | -25.694 | -25.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | PRO | 0 | 0.043 | 0.010 | 15.085 | 0.918 | 0.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | TRP | 0 | -0.051 | -0.044 | 13.623 | 1.640 | 1.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | LYS | 1 | 0.884 | 0.967 | 16.309 | 19.324 | 19.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLN | 0 | 0.013 | 0.002 | 19.061 | 1.334 | 1.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | CYS | 0 | -0.010 | -0.001 | 19.783 | 0.735 | 0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | ALA | 0 | 0.008 | 0.006 | 19.964 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | GLN | 0 | 0.015 | 0.007 | 21.860 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | TRP | 0 | 0.047 | 0.022 | 25.015 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | LEU | 0 | 0.039 | 0.013 | 21.641 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ILE | 0 | -0.017 | 0.000 | 24.913 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | HIS | 0 | -0.032 | -0.013 | 27.859 | 0.646 | 0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | CYS | 0 | -0.048 | -0.028 | 28.519 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | LYS | 1 | 0.849 | 0.927 | 30.549 | 9.633 | 9.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | VAL | 0 | 0.024 | 0.035 | 26.001 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | LEU | 0 | -0.021 | -0.010 | 22.494 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | PRO | 0 | 0.026 | 0.013 | 26.110 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | THR | 0 | 0.031 | -0.014 | 27.098 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ASN | 0 | 0.013 | 0.014 | 27.109 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | HIS | 0 | 0.024 | 0.022 | 21.926 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ARG | 1 | 0.920 | 0.948 | 16.226 | 17.487 | 17.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | VAL | 0 | -0.027 | -0.019 | 18.081 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | THR | 0 | -0.043 | -0.032 | 19.376 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | TRP | 0 | -0.001 | 0.018 | 19.688 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | ASP | -1 | -0.865 | -0.930 | 18.596 | -16.788 | -16.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | SER | 0 | 0.007 | -0.027 | 15.861 | -1.151 | -1.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ALA | 0 | -0.049 | 0.015 | 14.598 | -1.205 | -1.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | GLN | 0 | 0.003 | -0.025 | 8.795 | -1.339 | -1.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | VAL | 0 | 0.037 | 0.010 | 9.197 | 1.362 | 1.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | PHE | 0 | 0.032 | 0.018 | 8.804 | 1.346 | 1.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ASP | -1 | -0.786 | -0.885 | 11.445 | -19.751 | -19.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | LEU | 0 | -0.021 | -0.017 | 14.922 | 1.377 | 1.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ALA | 0 | 0.026 | 0.015 | 13.107 | 1.073 | 1.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | GLN | 0 | -0.032 | -0.024 | 13.003 | 1.849 | 1.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | THR | 0 | -0.063 | -0.023 | 16.327 | 1.099 | 1.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | LEU | 0 | -0.006 | -0.012 | 18.665 | 0.995 | 0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ARG | 1 | 0.933 | 0.995 | 15.452 | 18.996 | 18.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ASP | -1 | -0.841 | -0.951 | 18.542 | -14.166 | -14.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | GLY | 0 | 0.005 | -0.009 | 21.807 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | VAL | 0 | -0.039 | -0.021 | 23.644 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | LEU | 0 | 0.022 | 0.014 | 23.058 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | LEU | 0 | 0.008 | 0.002 | 21.506 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | CYS | 0 | -0.044 | -0.019 | 25.377 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | GLN | 0 | -0.015 | -0.004 | 28.607 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | LEU | 0 | 0.054 | 0.032 | 25.844 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | LEU | 0 | 0.009 | -0.007 | 29.290 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | ASN | 0 | -0.033 | -0.011 | 31.705 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ASN | 0 | -0.046 | -0.012 | 31.773 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | LEU | 0 | -0.023 | -0.001 | 30.370 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | ARG | 1 | 0.913 | 0.955 | 34.571 | 8.559 | 8.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | ALA | 0 | 0.032 | 0.020 | 36.901 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | HIS | 0 | -0.027 | -0.032 | 39.341 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | SER | 0 | -0.014 | -0.006 | 34.266 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | ILE | 0 | 0.034 | 0.024 | 30.423 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | ASN | 0 | 0.051 | 0.040 | 34.693 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | LEU | 0 | 0.041 | -0.002 | 33.234 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | LYS | 1 | 0.904 | 0.945 | 34.646 | 7.834 | 7.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | GLU | -1 | -0.890 | -0.922 | 34.567 | -8.687 | -8.687 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | ILE | 0 | -0.045 | -0.024 | 29.959 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | ASN | 0 | 0.004 | -0.009 | 29.032 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | LEU | 0 | 0.046 | 0.006 | 28.959 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | ARG | 1 | 0.934 | 0.968 | 28.702 | 10.533 | 10.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | PRO | 0 | 0.039 | 0.030 | 25.219 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | GLN | 0 | -0.050 | -0.035 | 26.334 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | MET | 0 | 0.032 | 0.026 | 20.605 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | SER | 0 | 0.012 | 0.015 | 22.948 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | GLN | 0 | 0.034 | 0.016 | 21.008 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | PHE | 0 | 0.020 | 0.001 | 23.024 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | LEU | 0 | -0.012 | 0.000 | 26.223 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | CYS | 0 | -0.016 | 0.012 | 21.697 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | LEU | 0 | 0.025 | 0.008 | 20.330 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | LYS | 1 | 0.870 | 0.950 | 23.735 | 10.257 | 10.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | ASN | 0 | 0.019 | 0.012 | 25.429 | 0.679 | 0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ILE | 0 | 0.017 | 0.013 | 20.042 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ARG | 1 | 0.943 | 0.968 | 24.276 | 11.658 | 11.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | THR | 0 | -0.012 | 0.013 | 26.783 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | PHE | 0 | 0.064 | 0.014 | 24.605 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | LEU | 0 | -0.019 | -0.005 | 23.072 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | THR | 0 | -0.012 | -0.010 | 27.257 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ALA | 0 | 0.050 | 0.029 | 30.942 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | CYS | 0 | -0.046 | -0.027 | 28.261 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | CYS | 0 | -0.108 | -0.053 | 30.811 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | GLU | -1 | -0.882 | -0.944 | 33.300 | -8.520 | -8.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | THR | 0 | -0.071 | -0.026 | 34.821 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | PHE | 0 | -0.027 | -0.036 | 33.188 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | GLY | 0 | 0.031 | 0.046 | 35.086 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | MET | 0 | -0.112 | -0.050 | 27.792 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | ARG | 1 | 0.903 | 0.948 | 29.446 | 10.439 | 10.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | LYS | 1 | 0.990 | 0.974 | 28.646 | 10.737 | 10.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | SER | 0 | -0.040 | -0.015 | 25.644 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | GLU | -1 | -0.810 | -0.916 | 23.980 | -11.855 | -11.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | LEU | 0 | -0.064 | -0.014 | 23.021 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | PHE | 0 | 0.011 | 0.009 | 18.637 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | GLU | -1 | -0.893 | -0.941 | 18.229 | -16.036 | -16.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ALA | 0 | -0.021 | -0.035 | 18.742 | -0.698 | -0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | PHE | 0 | 0.018 | 0.001 | 14.905 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | ASP | -1 | -0.784 | -0.900 | 14.398 | -21.626 | -21.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | LEU | 0 | -0.044 | -0.013 | 14.050 | -1.253 | -1.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | PHE | 0 | -0.012 | -0.023 | 15.602 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | ASP | -1 | -0.881 | -0.948 | 12.446 | -25.038 | -25.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | VAL | 0 | -0.080 | -0.036 | 10.152 | -1.977 | -1.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | ARG | 1 | 0.891 | 0.967 | 9.624 | 23.009 | 23.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ASP | -1 | -0.807 | -0.885 | 9.527 | -28.107 | -28.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | PHE | 0 | 0.017 | -0.009 | 11.637 | 2.251 | 2.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | GLY | 0 | 0.021 | 0.005 | 12.905 | 1.465 | 1.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | LYS | 1 | 0.890 | 0.929 | 14.708 | 21.491 | 21.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | VAL | 0 | -0.046 | -0.014 | 16.465 | 1.244 | 1.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | ILE | 0 | -0.015 | -0.008 | 15.569 | 0.980 | 0.980 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | GLU | -1 | -0.832 | -0.912 | 19.112 | -13.556 | -13.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | THR | 0 | -0.070 | -0.043 | 21.115 | 1.089 | 1.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | LEU | 0 | -0.038 | -0.026 | 21.729 | 0.795 | 0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | SER | 0 | 0.030 | 0.010 | 22.736 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ARG | 1 | 0.931 | 0.970 | 24.925 | 12.814 | 12.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | LEU | 0 | -0.010 | -0.002 | 27.133 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | SER | 0 | -0.022 | -0.015 | 28.387 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ARG | 1 | 0.997 | 1.000 | 30.200 | 10.234 | 10.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | THR | 0 | -0.042 | -0.024 | 32.403 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | PRO | 0 | 0.033 | 0.006 | 34.661 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ILE | 0 | -0.019 | -0.005 | 35.661 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | ALA | 0 | 0.021 | 0.017 | 32.215 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | LEU | 0 | -0.005 | 0.010 | 33.823 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | ALA | 0 | -0.007 | 0.007 | 36.212 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | THR | 0 | -0.050 | -0.038 | 35.100 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | GLY | 0 | 0.007 | 0.011 | 37.388 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | ILE | 0 | -0.072 | -0.032 | 30.817 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | ARG | 1 | 0.938 | 0.956 | 29.153 | 10.684 | 10.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | PRO | 0 | 0.036 | 0.028 | 29.885 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | PHE | 0 | 0.028 | 0.015 | 22.582 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | PRO | 0 | 0.018 | 0.018 | 25.377 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | SER | 0 | -0.022 | -0.011 | 28.027 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | GLY | 0 | 0.006 | -0.007 | 29.743 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | PRO | 0 | -0.027 | -0.021 | 28.126 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | SER | 0 | -0.017 | 0.003 | 26.908 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | SER | 0 | -0.029 | -0.020 | 21.860 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | GLY | -1 | -0.940 | -0.953 | 23.110 | -13.172 | -13.172 | 0.000 | 0.000 | 0.000 | 0.000 |