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: 98QV2
Calculation Name: 5F64-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5F64
Chain ID: A
UniProt ID: P0ACZ7
Base Structure: X-ray
Registration Date: 2023-09-23
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptHSide |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 204 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2293051.14478 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2212816.572596 |
| FMO2-HF: Total energy | -80234.572184 |
| FMO2-MP2: Total energy | -80466.217791 |
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:0:ALA)
Summations of interaction energy for
fragment #1(A:0:ALA)
| 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. |
| -0.469 | 1.247 | -0.029 | -0.813 | -0.873 | 0 |
Interaction energy analysis for fragmet #1(A:0:ALA)
| 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 | 2 | ASN | 0 | 0.030 | 0.014 | 3.822 | -0.267 | 1.388 | -0.028 | -0.810 | -0.817 | 0.000 |
| 4 | A | 3 | ALA | 0 | -0.001 | -0.007 | 7.031 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 4 | ILE | 0 | -0.026 | -0.008 | 10.762 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 5 | ILE | 0 | -0.018 | -0.003 | 14.350 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 6 | ILE | 0 | -0.026 | -0.022 | 16.881 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 7 | ASP | -1 | -0.776 | -0.902 | 20.477 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 8 | ASP | -1 | -0.869 | -0.936 | 23.058 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 9 | HIS | 0 | 0.009 | 0.016 | 25.609 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 10 | PRO | 0 | 0.025 | 0.001 | 24.800 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 11 | LEU | 0 | -0.011 | -0.007 | 24.487 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 12 | ALA | 0 | -0.001 | 0.003 | 23.253 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 13 | ILE | 0 | 0.029 | 0.026 | 19.767 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 14 | ALA | 0 | -0.028 | -0.004 | 19.377 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 15 | ALA | 0 | -0.003 | -0.017 | 19.243 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 16 | ILE | 0 | 0.038 | 0.013 | 15.794 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 17 | ARG | 1 | 0.845 | 0.890 | 15.008 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 18 | ASN | 0 | -0.026 | -0.008 | 14.282 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 19 | LEU | 0 | -0.034 | -0.021 | 14.524 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 20 | LEU | 0 | 0.029 | 0.008 | 10.862 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 21 | ILE | 0 | 0.029 | 0.021 | 10.191 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 22 | LYS | 1 | 0.865 | 0.929 | 10.534 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 23 | ASN | 0 | -0.130 | -0.080 | 10.232 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 24 | ASP | -1 | -0.916 | -0.952 | 5.637 | 1.992 | 1.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 25 | ILE | 0 | -0.051 | -0.008 | 5.198 | 0.228 | 0.289 | -0.001 | -0.003 | -0.056 | 0.000 |
| 27 | A | 26 | GLU | -1 | -0.941 | -0.967 | 6.135 | -0.714 | -0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 27 | ILE | 0 | -0.036 | -0.036 | 7.815 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 28 | LEU | 0 | 0.002 | 0.016 | 8.435 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 29 | ALA | 0 | -0.047 | -0.034 | 12.040 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 30 | GLU | -1 | -0.774 | -0.845 | 15.706 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 31 | LEU | 0 | -0.045 | -0.025 | 18.380 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 32 | THR | 0 | 0.053 | 0.012 | 21.484 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 33 | GLU | -1 | -0.858 | -0.896 | 24.771 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 34 | GLY | 0 | 0.061 | 0.030 | 24.754 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 35 | GLY | 0 | -0.054 | -0.033 | 26.009 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 36 | SER | 0 | -0.073 | -0.062 | 23.815 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 37 | ALA | 0 | 0.010 | 0.008 | 21.578 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 38 | VAL | 0 | 0.017 | -0.006 | 20.553 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 39 | GLN | 0 | 0.016 | 0.011 | 20.690 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 40 | ARG | 1 | 0.980 | 0.993 | 17.885 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 41 | VAL | 0 | 0.060 | 0.039 | 15.805 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 42 | GLU | -1 | -0.762 | -0.832 | 15.678 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 43 | THR | 0 | -0.099 | -0.060 | 17.076 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 44 | LEU | 0 | -0.039 | -0.032 | 13.055 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 45 | LYS | 1 | 0.823 | 0.925 | 11.680 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 46 | PRO | 0 | 0.050 | 0.046 | 9.600 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 47 | ASP | -1 | -0.795 | -0.891 | 6.076 | -2.129 | -2.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 48 | ILE | 0 | -0.030 | -0.021 | 8.721 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 49 | VAL | 0 | -0.012 | -0.003 | 11.663 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 50 | ILE | 0 | 0.000 | -0.001 | 13.805 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 51 | ILE | 0 | -0.010 | -0.002 | 17.224 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 52 | ASP | -1 | -0.760 | -0.876 | 20.889 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 53 | VAL | 0 | -0.045 | -0.040 | 23.982 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 54 | ASP | -1 | -0.884 | -0.928 | 26.870 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 55 | ILE | 0 | -0.019 | 0.016 | 24.506 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 56 | PRO | 0 | 0.024 | 0.009 | 27.637 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 57 | GLY | 0 | -0.008 | -0.004 | 29.219 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 58 | VAL | 0 | -0.062 | -0.027 | 27.897 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 59 | ASN | 0 | 0.091 | 0.031 | 28.048 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 60 | GLY | 0 | 0.117 | 0.061 | 25.417 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 61 | ILE | 0 | 0.032 | 0.005 | 25.053 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 62 | GLN | 0 | -0.078 | -0.026 | 27.114 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 63 | VAL | 0 | 0.034 | 0.018 | 22.365 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 64 | LEU | 0 | -0.018 | 0.018 | 21.691 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 65 | GLU | -1 | -0.768 | -0.868 | 23.701 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 66 | THR | 0 | -0.102 | -0.061 | 25.628 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 67 | LEU | 0 | 0.044 | 0.016 | 19.270 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 68 | ARG | 1 | 0.767 | 0.898 | 17.204 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 69 | LYS | 1 | 0.967 | 0.990 | 23.173 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 70 | ARG | 1 | 0.671 | 0.784 | 23.608 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 71 | GLN | 0 | -0.043 | -0.025 | 21.806 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 72 | TYR | 0 | 0.012 | 0.006 | 13.215 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 73 | SER | 0 | -0.009 | -0.020 | 15.581 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 74 | GLY | 0 | 0.040 | 0.031 | 13.071 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 75 | ILE | 0 | 0.002 | 0.001 | 10.143 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 76 | ILE | 0 | -0.020 | -0.008 | 14.001 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 77 | ILE | 0 | -0.024 | -0.015 | 14.829 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 78 | ILE | 0 | 0.003 | 0.006 | 18.405 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 79 | VAL | 0 | -0.004 | -0.009 | 20.203 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 80 | SER | 0 | 0.024 | -0.017 | 23.112 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 81 | ALA | 0 | 0.031 | 0.024 | 26.531 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 82 | LYS | 1 | 0.880 | 0.946 | 28.504 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 83 | ASN | 0 | 0.023 | 0.020 | 29.638 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 84 | ASP | -1 | -0.762 | -0.865 | 30.012 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 85 | HIS | 0 | 0.009 | -0.005 | 30.640 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 86 | PHE | 0 | 0.007 | -0.013 | 30.840 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 87 | TYR | 0 | 0.009 | 0.011 | 29.916 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 88 | GLY | 0 | 0.066 | 0.032 | 27.107 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 89 | LYS | 1 | 0.841 | 0.914 | 27.221 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 90 | HIS | 0 | -0.008 | 0.006 | 28.919 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 91 | CYS | 0 | -0.031 | -0.010 | 24.711 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 92 | ALA | 0 | 0.001 | 0.001 | 24.469 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 93 | ASP | -1 | -0.855 | -0.913 | 25.552 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 94 | ALA | 0 | -0.044 | -0.020 | 26.757 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 95 | GLY | 0 | 0.036 | 0.020 | 23.435 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 96 | ALA | 0 | -0.023 | -0.007 | 20.594 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 97 | ASN | 0 | 0.039 | 0.012 | 16.113 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 98 | GLY | 0 | 0.050 | 0.010 | 18.741 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 99 | PHE | 0 | -0.060 | -0.023 | 20.280 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 100 | VAL | 0 | 0.019 | -0.001 | 19.969 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 101 | SER | 0 | -0.017 | -0.017 | 23.185 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 102 | LYS | 1 | 0.809 | 0.861 | 22.600 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 103 | LYS | 1 | 0.856 | 0.952 | 24.921 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 104 | GLU | -1 | -0.900 | -0.960 | 26.191 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 105 | GLY | 0 | -0.005 | 0.013 | 24.192 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 106 | MET | 0 | 0.001 | -0.021 | 18.686 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 107 | ASN | 0 | 0.013 | 0.002 | 18.780 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 108 | ASN | 0 | 0.060 | 0.038 | 18.974 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 109 | ILE | 0 | -0.007 | 0.001 | 15.767 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 110 | ILE | 0 | 0.046 | 0.021 | 11.376 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 111 | ALA | 0 | 0.001 | 0.018 | 14.104 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 112 | ALA | 0 | 0.008 | -0.001 | 16.130 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 113 | ILE | 0 | 0.019 | 0.012 | 10.555 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 114 | GLU | -1 | -0.839 | -0.914 | 10.388 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 115 | ALA | 0 | -0.017 | 0.001 | 12.541 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 116 | ALA | 0 | 0.018 | 0.008 | 13.042 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 117 | LYS | 1 | 0.806 | 0.898 | 6.990 | -1.243 | -1.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 118 | ASN | 0 | -0.097 | -0.047 | 10.649 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 119 | GLY | 0 | -0.006 | 0.005 | 13.225 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 120 | TYR | 0 | -0.058 | -0.028 | 15.421 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 121 | CYS | 0 | -0.032 | -0.012 | 16.798 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 122 | TYR | 0 | -0.032 | -0.028 | 18.936 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 123 | PHE | 0 | 0.020 | 0.008 | 20.849 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 124 | PRO | 0 | -0.007 | 0.004 | 24.283 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 125 | PHE | 0 | 0.049 | 0.030 | 27.396 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 126 | SER | 0 | -0.010 | -0.019 | 29.804 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 127 | LEU | 0 | 0.054 | 0.029 | 33.392 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 128 | ASN | 0 | 0.021 | 0.002 | 35.867 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 129 | ARG | 1 | 0.829 | 0.904 | 32.220 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 130 | PHE | 0 | -0.042 | -0.031 | 33.112 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 131 | VAL | 0 | 0.028 | 0.025 | 38.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 132 | GLY | 0 | 0.010 | 0.010 | 41.224 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 133 | SER | 0 | -0.003 | -0.018 | 44.153 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 134 | LEU | 0 | -0.023 | -0.008 | 42.154 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 135 | THR | 0 | 0.045 | 0.038 | 41.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 136 | SER | 0 | 0.062 | 0.030 | 41.619 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 137 | ASP | -1 | -0.755 | -0.861 | 43.019 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 138 | GLN | 0 | -0.048 | -0.029 | 36.514 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 139 | GLN | 0 | 0.029 | 0.013 | 38.264 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 140 | LYS | 1 | 0.840 | 0.928 | 39.877 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 141 | LEU | 0 | -0.013 | 0.005 | 37.397 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 142 | ASP | -1 | -0.813 | -0.900 | 35.181 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 143 | SER | 0 | -0.055 | -0.031 | 36.570 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 144 | LEU | 0 | -0.050 | -0.007 | 37.605 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 145 | SER | 0 | 0.023 | -0.009 | 37.043 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 146 | LYS | 1 | 0.877 | 0.885 | 31.156 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 147 | GLN | 0 | 0.024 | 0.008 | 35.034 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 148 | GLU | -1 | -0.776 | -0.859 | 37.766 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 149 | ILE | 0 | 0.055 | 0.036 | 33.851 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 150 | SER | 0 | -0.017 | -0.005 | 35.017 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 151 | VAL | 0 | 0.021 | 0.010 | 36.477 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 152 | MET | 0 | -0.026 | -0.006 | 38.095 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 153 | ARG | 1 | 0.746 | 0.849 | 31.607 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 154 | TYR | 0 | 0.040 | 0.021 | 35.024 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 155 | ILE | 0 | -0.019 | -0.011 | 39.752 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 156 | LEU | 0 | -0.052 | -0.033 | 39.572 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 157 | ASP | -1 | -0.859 | -0.913 | 37.510 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 158 | GLY | 0 | -0.043 | -0.012 | 40.329 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 159 | LYS | 1 | 0.820 | 0.922 | 39.306 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 160 | ASP | -1 | -0.852 | -0.919 | 43.685 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 161 | ASN | 0 | -0.037 | -0.058 | 45.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 162 | ASN | 0 | 0.044 | 0.033 | 46.436 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 163 | ASP | -1 | -0.794 | -0.890 | 42.775 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 164 | ILE | 0 | -0.035 | -0.022 | 41.113 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 165 | ALA | 0 | -0.069 | -0.026 | 41.586 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 166 | GLU | -1 | -0.904 | -0.945 | 41.552 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 167 | LYS | 1 | 0.922 | 0.962 | 34.543 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 168 | MET | 0 | -0.116 | -0.061 | 37.479 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 169 | PHE | 0 | -0.020 | -0.002 | 35.286 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 170 | ILE | 0 | -0.060 | -0.024 | 40.424 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 171 | SER | 0 | 0.055 | 0.020 | 43.512 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 172 | ASN | 0 | 0.069 | -0.017 | 46.885 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 173 | LYS | 1 | 0.980 | 0.992 | 48.898 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 174 | THR | 0 | 0.010 | 0.025 | 44.398 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 175 | VAL | 0 | 0.055 | 0.042 | 43.787 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 176 | SER | 0 | -0.001 | -0.015 | 45.837 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 177 | THR | 0 | -0.048 | -0.019 | 47.113 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 178 | TYR | 0 | -0.004 | -0.003 | 41.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 179 | LYS | 1 | 0.931 | 0.954 | 44.993 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 180 | SER | 0 | 0.006 | 0.007 | 46.593 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 181 | ARG | 1 | 0.961 | 0.978 | 42.646 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 182 | LEU | 0 | -0.028 | -0.004 | 41.739 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 183 | MET | 0 | -0.031 | -0.009 | 44.730 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 184 | GLU | -1 | -0.930 | -0.949 | 47.708 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 185 | LYS | 1 | 0.806 | 0.887 | 40.894 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 186 | LEU | 0 | -0.047 | -0.026 | 41.819 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 187 | GLU | -1 | -0.873 | -0.919 | 45.861 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 188 | CYS | 0 | -0.124 | -0.068 | 48.017 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 189 | LYS | 1 | 0.896 | 0.942 | 50.359 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 190 | SER | 0 | -0.007 | -0.032 | 52.808 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 191 | LEU | 0 | 0.082 | 0.014 | 49.305 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 192 | MET | 0 | 0.048 | 0.028 | 50.039 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 193 | ASP | -1 | -0.811 | -0.846 | 50.889 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 194 | LEU | 0 | 0.027 | 0.001 | 44.333 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 195 | TYR | 0 | 0.023 | 0.010 | 46.302 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 196 | THR | 0 | -0.004 | -0.016 | 46.776 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 197 | PHE | 0 | 0.006 | 0.003 | 41.861 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 198 | ALA | 0 | 0.002 | -0.011 | 42.433 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 199 | GLN | 0 | -0.011 | 0.000 | 42.322 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 200 | ARG | 1 | 0.826 | 0.909 | 43.630 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 201 | ASN | 0 | -0.062 | -0.061 | 40.305 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 202 | LYS | 1 | 0.839 | 0.938 | 38.490 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 203 | ILE | 0 | 0.012 | 0.016 | 36.825 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |