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: QLK4Y
Calculation Name: 2FKB-A-Xray547
Preferred Name:
Target Type:
Ligand Name: sulfate ion | acetate ion | glycerol | magnesium ion
Ligand 3-letter code: SO4 | ACT | GOL | MG
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2FKB
Chain ID: A
UniProt ID: P65556
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 | 161 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1649910.779333 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1584651.762906 |
| FMO2-HF: Total energy | -65259.016427 |
| FMO2-MP2: Total energy | -65445.110963 |
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:8:SER)
Summations of interaction energy for
fragment #1(A:8:SER)
| 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. |
| -195.354 | -193.695 | 0 | -0.648 | -1.011 | 0 |
Interaction energy analysis for fragmet #1(A:8:SER)
| 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 | 10 | GLU | -1 | -0.762 | -0.848 | 3.849 | -32.555 | -30.977 | 0.001 | -0.642 | -0.937 | 0.000 |
| 4 | A | 11 | TRP | 0 | 0.009 | -0.012 | 4.880 | 4.400 | 4.481 | -0.001 | -0.006 | -0.074 | 0.000 |
| 5 | A | 12 | VAL | 0 | 0.015 | 0.011 | 8.401 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 13 | ASP | -1 | -0.750 | -0.872 | 11.899 | -17.541 | -17.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 14 | ILE | 0 | -0.090 | -0.044 | 15.186 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 15 | VAL | 0 | -0.005 | -0.008 | 17.956 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 16 | ASN | 0 | -0.010 | -0.019 | 21.504 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 17 | GLU | -1 | -0.974 | -0.990 | 25.161 | -10.103 | -10.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 18 | GLU | -1 | -0.862 | -0.946 | 28.074 | -10.550 | -10.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 19 | ASN | 0 | -0.037 | -0.008 | 22.988 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 20 | GLU | -1 | -0.847 | -0.902 | 23.671 | -11.215 | -11.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 21 | VAL | 0 | -0.021 | -0.015 | 17.215 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 22 | ILE | 0 | -0.038 | -0.017 | 20.523 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 23 | ALA | 0 | -0.045 | -0.020 | 18.064 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 24 | GLN | 0 | 0.034 | 0.019 | 10.416 | -1.700 | -1.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 25 | ALA | 0 | -0.006 | 0.007 | 13.140 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 26 | SER | 0 | 0.037 | 0.014 | 9.359 | -0.863 | -0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 27 | ARG | 1 | 0.917 | 0.933 | 9.336 | 29.504 | 29.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 28 | GLU | -1 | -0.943 | -0.968 | 10.624 | -24.566 | -24.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 29 | GLN | 0 | 0.019 | 0.003 | 12.379 | 3.101 | 3.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 30 | MET | 0 | -0.018 | 0.008 | 14.138 | 1.201 | 1.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 31 | ARG | 1 | 0.926 | 0.970 | 14.532 | 20.099 | 20.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 32 | ALA | 0 | -0.016 | -0.005 | 16.502 | 1.242 | 1.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 33 | GLN | 0 | -0.051 | -0.037 | 18.309 | 1.590 | 1.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 34 | CYS | 0 | -0.055 | -0.008 | 20.027 | 0.749 | 0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 35 | LEU | 0 | -0.013 | 0.009 | 16.798 | 0.699 | 0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 36 | ARG | 1 | 0.867 | 0.949 | 19.805 | 11.943 | 11.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 37 | HIS | 0 | -0.015 | -0.008 | 16.576 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 38 | ARG | 1 | 0.857 | 0.912 | 17.419 | 15.823 | 15.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 39 | ALA | 0 | 0.025 | 0.012 | 16.841 | -1.185 | -1.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 40 | THR | 0 | -0.017 | -0.002 | 17.131 | 1.101 | 1.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 41 | TYR | 0 | -0.034 | -0.036 | 19.698 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 42 | ILE | 0 | -0.010 | -0.006 | 19.479 | 0.698 | 0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 43 | VAL | 0 | 0.021 | 0.002 | 23.733 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 44 | VAL | 0 | 0.037 | 0.025 | 23.739 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 45 | HIS | 0 | -0.007 | -0.010 | 26.943 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 46 | ASP | -1 | -0.694 | -0.855 | 30.682 | -9.305 | -9.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 47 | GLY | 0 | -0.033 | -0.007 | 33.156 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 48 | MET | 0 | -0.131 | -0.069 | 35.623 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 49 | GLY | 0 | 0.003 | 0.009 | 36.614 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 50 | LYS | 1 | 0.768 | 0.879 | 33.943 | 8.849 | 8.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 51 | ILE | 0 | 0.006 | -0.008 | 28.913 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 52 | LEU | 0 | -0.006 | -0.001 | 24.536 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 53 | VAL | 0 | -0.025 | -0.001 | 26.396 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 54 | GLN | 0 | 0.001 | -0.021 | 21.520 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 55 | ARG | 1 | 0.821 | 0.914 | 23.944 | 11.739 | 11.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 56 | ARG | 1 | 0.813 | 0.882 | 18.456 | 15.297 | 15.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 57 | THR | 0 | -0.006 | -0.020 | 16.317 | 0.907 | 0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 58 | GLU | -1 | -0.975 | -1.009 | 19.524 | -12.958 | -12.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 59 | THR | 0 | -0.021 | -0.018 | 15.402 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 60 | LYS | 1 | 0.843 | 0.939 | 13.679 | 20.328 | 20.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 61 | ASP | -1 | -0.888 | -0.957 | 14.172 | -21.601 | -21.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 62 | PHE | 0 | -0.075 | -0.036 | 17.236 | 0.971 | 0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 63 | LEU | 0 | 0.003 | -0.001 | 19.507 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 64 | PRO | 0 | 0.054 | 0.042 | 20.366 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 65 | GLY | 0 | 0.022 | 0.019 | 21.543 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 66 | MET | 0 | -0.074 | -0.030 | 23.846 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 67 | LEU | 0 | -0.016 | -0.007 | 24.186 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 68 | ASP | -1 | -0.753 | -0.836 | 21.180 | -14.689 | -14.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 69 | ALA | 0 | -0.038 | -0.036 | 24.689 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 70 | THR | 0 | -0.083 | -0.051 | 22.956 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 71 | ALA | 0 | 0.059 | 0.052 | 20.128 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 72 | GLY | 0 | 0.018 | -0.014 | 18.103 | 0.722 | 0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 73 | GLY | 0 | 0.046 | 0.041 | 15.220 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 74 | VAL | 0 | -0.069 | -0.030 | 12.659 | 1.150 | 1.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 75 | VAL | 0 | -0.009 | 0.006 | 12.882 | -0.932 | -0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 76 | GLN | 0 | -0.010 | -0.027 | 6.397 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 77 | ALA | 0 | -0.065 | -0.050 | 9.704 | 1.591 | 1.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 78 | ASP | -1 | -0.945 | -0.973 | 11.100 | -20.178 | -20.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 79 | GLU | -1 | -0.770 | -0.814 | 11.799 | -22.644 | -22.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 80 | GLN | 0 | -0.043 | -0.038 | 14.401 | 1.485 | 1.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 81 | LEU | 0 | 0.000 | -0.015 | 17.590 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 82 | LEU | 0 | 0.005 | 0.004 | 19.214 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 83 | GLU | -1 | -0.895 | -0.941 | 15.583 | -17.986 | -17.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 84 | SER | 0 | -0.017 | -0.014 | 13.983 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 85 | ALA | 0 | 0.008 | 0.001 | 15.467 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 86 | ARG | 1 | 0.805 | 0.883 | 18.029 | 13.817 | 13.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 87 | ARG | 1 | 0.758 | 0.861 | 9.679 | 26.129 | 26.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 88 | GLU | -1 | -0.835 | -0.906 | 12.942 | -23.128 | -23.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 89 | ALA | 0 | -0.017 | -0.020 | 15.015 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 90 | GLU | -1 | -1.005 | -0.998 | 14.944 | -19.246 | -19.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 91 | GLU | -1 | -0.826 | -0.920 | 9.747 | -29.113 | -29.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 92 | GLU | 0 | -0.029 | -0.031 | 14.057 | 0.763 | 0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 93 | LEU | 0 | -0.022 | -0.020 | 16.478 | 0.964 | 0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 94 | GLY | 0 | 0.048 | 0.042 | 18.155 | 0.948 | 0.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 95 | ILE | 0 | -0.090 | -0.037 | 19.393 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 96 | ALA | 0 | 0.083 | 0.034 | 19.802 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 97 | GLY | 0 | -0.055 | -0.034 | 21.391 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 98 | VAL | 0 | 0.014 | 0.018 | 24.275 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 99 | PRO | 0 | -0.001 | -0.001 | 25.302 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 100 | PHE | 0 | 0.015 | -0.002 | 20.965 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 101 | ALA | 0 | -0.026 | -0.007 | 26.748 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 102 | GLU | -1 | -0.851 | -0.937 | 25.619 | -11.968 | -11.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 103 | HIS | 1 | 0.836 | 0.904 | 28.261 | 10.568 | 10.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 104 | GLY | 0 | 0.014 | 0.016 | 28.795 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 105 | GLN | 0 | 0.031 | 0.007 | 24.293 | -0.838 | -0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 106 | PHE | 0 | -0.049 | -0.022 | 25.226 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 107 | TYR | 0 | 0.028 | -0.003 | 25.023 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 108 | PHE | 0 | -0.017 | -0.027 | 25.107 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 109 | GLU | -1 | -0.817 | -0.872 | 25.546 | -11.690 | -11.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 110 | ASP | -1 | -0.831 | -0.920 | 25.370 | -12.220 | -12.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 111 | LYS | 1 | 0.888 | 0.943 | 27.304 | 10.392 | 10.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 112 | ASN | 0 | -0.027 | 0.000 | 22.230 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 113 | CYS | 0 | -0.058 | -0.040 | 21.321 | -0.870 | -0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 114 | ARG | 1 | 0.969 | 0.975 | 21.732 | 13.587 | 13.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 115 | VAL | 0 | -0.004 | 0.004 | 20.020 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 116 | TRP | 0 | -0.010 | -0.007 | 21.884 | 0.841 | 0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 117 | GLY | 0 | 0.017 | 0.017 | 21.577 | -0.757 | -0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 118 | ALA | 0 | -0.011 | -0.014 | 21.650 | 0.758 | 0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 119 | LEU | 0 | -0.029 | -0.010 | 23.058 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 120 | PHE | 0 | -0.008 | -0.014 | 21.556 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 121 | SER | 0 | 0.009 | 0.017 | 25.858 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 122 | CYS | 0 | -0.064 | -0.020 | 24.291 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 123 | VAL | 0 | 0.024 | 0.024 | 27.798 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 124 | SER | 0 | 0.004 | -0.015 | 26.526 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 125 | HIS | 0 | -0.015 | -0.020 | 29.145 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 126 | GLY | 0 | 0.001 | 0.040 | 26.989 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 127 | PRO | 0 | -0.078 | -0.065 | 26.436 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 128 | PHE | 0 | 0.015 | 0.002 | 22.689 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 129 | ALA | 0 | -0.056 | -0.018 | 19.229 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 130 | LEU | 0 | 0.009 | 0.005 | 18.670 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 131 | GLN | 0 | 0.012 | 0.013 | 11.894 | -1.279 | -1.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 132 | GLU | -1 | -0.914 | -0.953 | 15.767 | -16.613 | -16.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 133 | ASP | -1 | -0.910 | -0.951 | 13.014 | -22.319 | -22.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 134 | GLU | -1 | -0.956 | -0.969 | 12.402 | -24.645 | -24.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 135 | VAL | 0 | -0.021 | -0.020 | 15.626 | 0.841 | 0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 136 | SER | 0 | 0.011 | 0.005 | 19.160 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 137 | GLU | -1 | -0.873 | -0.925 | 21.818 | -10.649 | -10.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 138 | VAL | 0 | 0.017 | 0.011 | 23.263 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 139 | CYS | 0 | -0.054 | -0.021 | 26.015 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 140 | TRP | 0 | 0.022 | 0.019 | 29.443 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 141 | LEU | 0 | -0.014 | -0.005 | 31.797 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 142 | THR | 0 | 0.017 | -0.005 | 33.669 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 143 | PRO | 0 | 0.050 | 0.000 | 35.402 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 144 | GLU | -1 | -0.951 | -0.947 | 36.481 | -7.581 | -7.581 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 145 | GLU | -1 | -0.812 | -0.898 | 36.278 | -8.678 | -8.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 146 | ILE | 0 | -0.004 | 0.006 | 31.561 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 147 | THR | 0 | -0.050 | -0.051 | 34.558 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 148 | ALA | 0 | -0.046 | -0.021 | 37.004 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 149 | ARG | 1 | 0.827 | 0.890 | 32.078 | 9.771 | 9.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 150 | CYS | 0 | -0.043 | -0.023 | 33.205 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 151 | ASP | -1 | -0.919 | -0.956 | 32.529 | -9.372 | -9.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 152 | GLU | -1 | -0.802 | -0.874 | 30.306 | -10.179 | -10.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 153 | PHE | 0 | -0.027 | -0.017 | 28.146 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 154 | THR | 0 | 0.016 | 0.012 | 23.013 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 155 | PRO | 0 | -0.017 | -0.027 | 26.354 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 156 | ASP | -1 | -0.835 | -0.888 | 22.635 | -13.525 | -13.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 157 | SER | 0 | 0.043 | 0.010 | 24.286 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 158 | LEU | 0 | 0.027 | 0.020 | 25.933 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 159 | LYS | 1 | 0.844 | 0.918 | 28.627 | 10.826 | 10.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 160 | ALA | 0 | -0.010 | -0.003 | 25.991 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 161 | LEU | 0 | 0.041 | 0.020 | 28.093 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 162 | ALA | 0 | 0.014 | 0.004 | 30.398 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 163 | LEU | 0 | -0.064 | -0.041 | 29.863 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 164 | TRP | 0 | -0.028 | -0.003 | 30.288 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 165 | MET | 0 | 0.036 | 0.013 | 32.319 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 166 | LYS | 1 | 0.893 | 0.964 | 35.544 | 8.647 | 8.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 167 | ARG | 1 | 0.753 | 0.860 | 32.551 | 9.463 | 9.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 168 | ASN | -1 | -0.887 | -0.925 | 34.478 | -8.784 | -8.784 | 0.000 | 0.000 | 0.000 | 0.000 |