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: ZZL6N
Calculation Name: 2IDE-C-Xray547
Preferred Name:
Target Type:
Ligand Name: phosphate ion
Ligand 3-letter code: PO4
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2IDE
Chain ID: C
UniProt ID: Q5SHE1
Base Structure: X-ray
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 | 147 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1220926.020915 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1165743.994727 |
| FMO2-HF: Total energy | -55182.026188 |
| FMO2-MP2: Total energy | -55341.692397 |
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:9:GLY)
Summations of interaction energy for
fragment #1(A:9: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. |
| 36.216 | 37.337 | -0.01 | -0.399 | -0.712 | 0 |
Interaction energy analysis for fragmet #1(A:9: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 | 11 | PRO | 0 | 0.075 | 0.026 | 3.822 | -2.355 | -1.340 | -0.009 | -0.382 | -0.624 | 0.000 |
| 4 | A | 12 | ARG | 1 | 0.892 | 0.941 | 4.012 | 45.198 | 45.304 | -0.001 | -0.017 | -0.088 | 0.000 |
| 5 | A | 13 | MET | 0 | 0.095 | 0.067 | 8.761 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 14 | VAL | 0 | -0.044 | -0.031 | 10.217 | -0.904 | -0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 15 | ASP | -1 | -0.786 | -0.870 | 12.094 | -17.029 | -17.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 16 | VAL | 0 | -0.093 | -0.061 | 14.220 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 17 | THR | 0 | 0.036 | 0.012 | 17.708 | 0.932 | 0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 18 | GLU | -1 | -0.940 | -0.959 | 19.370 | -14.730 | -14.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 19 | LYS | 1 | 0.797 | 0.896 | 16.240 | 17.612 | 17.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 20 | PRO | 0 | 0.029 | 0.019 | 22.264 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 21 | GLU | -1 | -0.908 | -0.951 | 25.078 | -11.436 | -11.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 22 | THR | 0 | -0.058 | -0.035 | 26.274 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 23 | PHE | 0 | -0.026 | -0.029 | 27.722 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 24 | ARG | 1 | 0.817 | 0.920 | 21.477 | 12.878 | 12.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 25 | THR | 0 | -0.004 | -0.017 | 27.624 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 26 | ALA | 0 | -0.016 | 0.003 | 25.025 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 27 | THR | 0 | 0.032 | 0.029 | 27.054 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 28 | ALA | 0 | -0.008 | 0.003 | 26.339 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 29 | GLU | -1 | -0.679 | -0.836 | 28.414 | -9.162 | -9.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 30 | ALA | 0 | 0.005 | -0.007 | 29.027 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 31 | PHE | 0 | -0.039 | -0.003 | 30.909 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 32 | VAL | 0 | -0.018 | -0.004 | 32.748 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 33 | GLU | -1 | -0.794 | -0.880 | 35.027 | -8.607 | -8.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 34 | LEU | 0 | -0.038 | -0.022 | 37.609 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 35 | THR | 0 | 0.016 | -0.018 | 41.056 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 36 | GLU | -1 | -0.844 | -0.941 | 43.419 | -6.679 | -6.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 37 | GLU | -1 | -0.850 | -0.891 | 45.409 | -6.990 | -6.990 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 38 | ALA | 0 | -0.015 | -0.012 | 42.693 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 39 | LEU | 0 | -0.009 | 0.002 | 44.755 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 40 | SER | 0 | 0.040 | 0.001 | 46.017 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 41 | ALA | 0 | -0.081 | -0.043 | 46.343 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 42 | LEU | 0 | 0.002 | -0.006 | 42.616 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 43 | GLU | -1 | -0.941 | -0.978 | 46.204 | -6.399 | -6.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 44 | LYS | 1 | 0.841 | 0.941 | 49.258 | 6.591 | 6.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 45 | GLY | 0 | 0.031 | 0.023 | 48.444 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 46 | GLY | 0 | -0.001 | 0.005 | 45.807 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 47 | VAL | 0 | -0.087 | -0.056 | 43.850 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 48 | GLY | 0 | 0.029 | 0.021 | 46.865 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 49 | LYS | 1 | 0.772 | 0.866 | 39.414 | 8.074 | 8.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 50 | GLY | 0 | 0.045 | 0.035 | 44.805 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 51 | ASP | -1 | -0.812 | -0.910 | 44.107 | -7.258 | -7.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 52 | PRO | 0 | 0.012 | -0.021 | 41.027 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 53 | LEU | 0 | -0.010 | 0.000 | 39.721 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 54 | VAL | 0 | 0.010 | 0.001 | 39.745 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 55 | VAL | 0 | -0.004 | -0.002 | 38.386 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 56 | ALA | 0 | 0.012 | 0.003 | 35.943 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 57 | GLN | 0 | -0.026 | -0.023 | 35.249 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 58 | LEU | 0 | 0.046 | 0.020 | 35.807 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 59 | ALA | 0 | -0.010 | -0.007 | 33.557 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 60 | GLY | 0 | 0.049 | 0.027 | 31.253 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 61 | ILE | 0 | 0.001 | -0.004 | 30.860 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 62 | LEU | 0 | -0.085 | -0.049 | 31.799 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 63 | ALA | 0 | -0.021 | -0.003 | 27.933 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 64 | ALA | 0 | 0.058 | 0.037 | 26.898 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 65 | LYS | 1 | 0.944 | 0.960 | 26.233 | 9.048 | 9.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 66 | LYS | 1 | 0.937 | 0.982 | 26.030 | 10.481 | 10.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 67 | THR | 0 | 0.020 | 0.006 | 20.782 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 68 | ALA | 0 | -0.030 | -0.024 | 19.986 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 69 | ASP | -1 | -0.982 | -0.966 | 20.202 | -13.470 | -13.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 70 | LEU | 0 | -0.003 | -0.008 | 21.126 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 71 | ILE | 0 | -0.031 | -0.011 | 16.080 | -0.788 | -0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 72 | PRO | 0 | 0.011 | -0.008 | 13.937 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 73 | LEU | 0 | -0.075 | -0.036 | 9.444 | -1.342 | -1.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 74 | CYS | 0 | -0.018 | 0.002 | 13.624 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 75 | HIS | 0 | 0.011 | -0.004 | 14.853 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 76 | PRO | 0 | 0.027 | 0.013 | 18.786 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 77 | LEU | 0 | 0.009 | 0.007 | 21.347 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 78 | PRO | 0 | 0.031 | 0.025 | 24.434 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 79 | LEU | 0 | -0.005 | 0.004 | 25.804 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 80 | THR | 0 | -0.037 | -0.030 | 29.435 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 81 | GLY | 0 | -0.001 | -0.003 | 31.747 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 82 | VAL | 0 | -0.052 | -0.026 | 30.425 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 83 | GLU | -1 | -0.897 | -0.932 | 32.894 | -8.020 | -8.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 84 | VAL | 0 | -0.022 | -0.021 | 32.739 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 85 | ARG | 1 | 0.874 | 0.945 | 35.284 | 8.326 | 8.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 86 | VAL | 0 | 0.025 | 0.001 | 36.290 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 87 | GLU | -1 | -0.838 | -0.897 | 38.542 | -7.705 | -7.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 88 | LEU | 0 | 0.047 | 0.023 | 40.385 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 89 | LEU | 0 | -0.045 | -0.015 | 38.887 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 90 | LYS | 1 | 0.970 | 0.971 | 42.836 | 6.881 | 6.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 91 | ALA | 0 | 0.002 | -0.007 | 45.944 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 92 | GLU | -1 | -0.840 | -0.907 | 39.822 | -7.944 | -7.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 93 | LYS | 1 | 0.916 | 0.971 | 41.777 | 6.915 | 6.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 94 | ARG | 1 | 0.825 | 0.922 | 35.028 | 8.448 | 8.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 95 | VAL | 0 | -0.018 | -0.006 | 37.635 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 96 | ARG | 1 | 0.753 | 0.854 | 34.474 | 8.566 | 8.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 97 | ILE | 0 | -0.013 | 0.000 | 32.554 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 98 | GLU | -1 | -0.836 | -0.904 | 32.739 | -9.023 | -9.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 99 | ALA | 0 | 0.002 | 0.000 | 29.921 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 100 | THR | 0 | -0.023 | -0.020 | 30.202 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 101 | VAL | 0 | -0.010 | -0.002 | 27.116 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 102 | LYS | 1 | 0.961 | 0.973 | 28.594 | 9.101 | 9.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 103 | THR | 0 | 0.019 | -0.009 | 25.130 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 104 | LYS | 1 | 0.883 | 0.944 | 28.619 | 9.613 | 9.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 105 | ALA | 0 | 0.093 | 0.061 | 23.691 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 106 | GLU | -1 | -0.822 | -0.902 | 20.965 | -13.358 | -13.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 107 | THR | 0 | -0.073 | -0.035 | 17.476 | -0.873 | -0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 108 | GLY | 0 | -0.061 | -0.032 | 19.775 | 0.698 | 0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 109 | VAL | 0 | 0.070 | 0.029 | 21.277 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 110 | GLU | -1 | -0.794 | -0.909 | 19.684 | -14.516 | -14.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 111 | MET | 0 | 0.001 | 0.010 | 17.749 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 112 | GLU | -1 | -0.816 | -0.904 | 21.041 | -13.618 | -13.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 113 | ALA | 0 | -0.001 | 0.006 | 24.432 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 114 | MET | 0 | 0.005 | -0.004 | 21.897 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 115 | THR | 0 | -0.017 | -0.018 | 22.644 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 116 | ALA | 0 | -0.024 | -0.004 | 24.994 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 117 | CYS | 0 | -0.033 | -0.014 | 27.757 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 118 | ALA | 0 | 0.023 | 0.008 | 25.651 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 119 | VAL | 0 | -0.002 | -0.004 | 26.849 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 120 | ALA | 0 | 0.041 | 0.040 | 29.389 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 121 | ALA | 0 | 0.025 | 0.002 | 30.470 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 122 | LEU | 0 | -0.002 | -0.015 | 27.332 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 123 | THR | 0 | -0.033 | -0.014 | 31.894 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 124 | VAL | 0 | 0.018 | 0.000 | 34.932 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 125 | TYR | 0 | -0.038 | -0.016 | 34.124 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 126 | ASP | -1 | -0.828 | -0.916 | 35.299 | -8.335 | -8.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 127 | MET | 0 | -0.058 | -0.006 | 37.075 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 128 | LEU | 0 | 0.035 | 0.013 | 39.645 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 129 | LYS | 1 | 0.845 | 0.931 | 36.657 | 8.701 | 8.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 130 | ALA | 0 | -0.032 | -0.018 | 40.043 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 131 | ALA | 0 | -0.003 | 0.009 | 43.545 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 132 | SER | 0 | -0.003 | -0.013 | 41.556 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 133 | LYS | 1 | 0.926 | 0.964 | 38.540 | 7.377 | 7.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 134 | GLY | 0 | 0.003 | 0.011 | 36.792 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 135 | LEU | 0 | -0.014 | 0.010 | 37.279 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 136 | VAL | 0 | 0.016 | 0.005 | 32.163 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 137 | ILE | 0 | 0.003 | 0.010 | 29.118 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 138 | SER | 0 | -0.035 | -0.047 | 30.336 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 139 | GLN | 0 | -0.019 | -0.008 | 28.120 | -0.547 | -0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 140 | VAL | 0 | 0.048 | 0.022 | 25.417 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 141 | ARG | 1 | 0.751 | 0.842 | 25.117 | 9.585 | 9.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 142 | LEU | 0 | 0.040 | 0.018 | 22.104 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 143 | LEU | 0 | -0.052 | -0.016 | 25.630 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 144 | HIS | 0 | -0.033 | -0.037 | 28.026 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 145 | LYS | 1 | 0.882 | 0.939 | 19.934 | 14.221 | 14.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 146 | ALA | 0 | 0.013 | 0.012 | 26.481 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 147 | GLY | 0 | 0.076 | 0.032 | 27.116 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 148 | GLY | 0 | -0.003 | 0.011 | 22.920 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 149 | LYS | 1 | 0.958 | 0.958 | 17.802 | 16.230 | 16.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 150 | SER | 0 | -0.023 | -0.005 | 21.052 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 151 | GLY | 0 | 0.024 | 0.024 | 23.089 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 152 | GLU | -1 | -0.850 | -0.907 | 25.944 | -9.866 | -9.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 153 | TRP | 0 | -0.038 | -0.015 | 24.419 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 154 | ARG | 1 | 0.861 | 0.902 | 26.693 | 9.542 | 9.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 155 | ARG | 0 | 0.020 | 0.029 | 24.950 | 1.015 | 1.015 | 0.000 | 0.000 | 0.000 | 0.000 |