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: 4GL8N
Calculation Name: 4V8P-A-Xray547
Preferred Name:
Target Type:
Ligand Name: magnesium ion | zinc ion
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4V8P
Chain ID: A
UniProt ID: Q245F2
Base Structure: X-ray
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 | 386 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -6043654.324363 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5891679.704459 |
| FMO2-HF: Total energy | -151974.619904 |
| FMO2-MP2: Total energy | -152421.45206 |
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:2:SER)
Summations of interaction energy for
fragment #1(A:2: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. |
| 437.77 | 439.324 | 0.605 | -0.769 | -1.39 | 0 |
Interaction energy analysis for fragmet #1(A:2: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 | 4 | ARG | 1 | 0.792 | 0.885 | 3.059 | 28.947 | 30.334 | 0.606 | -0.761 | -1.232 | 0.000 |
| 4 | A | 5 | LYS | 1 | 0.986 | 1.003 | 4.578 | 30.469 | 30.636 | -0.001 | -0.008 | -0.158 | 0.000 |
| 5 | A | 6 | PHE | 0 | 0.061 | 0.022 | 5.877 | 2.075 | 2.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | GLU | -1 | -0.835 | -0.900 | 9.459 | -27.764 | -27.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | ALA | 0 | 0.028 | 0.007 | 11.617 | 1.652 | 1.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | PRO | 0 | 0.053 | 0.032 | 14.301 | -0.870 | -0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | ARG | 1 | 0.874 | 0.930 | 15.995 | 16.484 | 16.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | HIS | 0 | 0.038 | 0.025 | 15.744 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | GLY | 0 | -0.014 | -0.023 | 18.993 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | SER | 0 | 0.022 | 0.010 | 21.269 | -0.662 | -0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | LEU | 0 | 0.045 | 0.011 | 19.434 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | GLY | 0 | 0.078 | 0.045 | 23.654 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | PHE | 0 | -0.046 | -0.028 | 26.625 | 0.514 | 0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | ARG | 1 | 0.809 | 0.922 | 19.917 | 14.809 | 14.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | PRO | 0 | 0.114 | 0.057 | 26.824 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | ARG | 1 | 0.894 | 0.962 | 25.876 | 11.729 | 11.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | ARG | 1 | 0.974 | 0.980 | 28.774 | 10.031 | 10.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | ARG | 1 | 0.957 | 0.965 | 31.815 | 8.640 | 8.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | THR | 0 | -0.044 | -0.024 | 35.540 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | ARG | 1 | 1.009 | 0.994 | 37.882 | 7.982 | 7.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | HIS | 0 | -0.006 | 0.015 | 38.861 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | HIS | 0 | 0.089 | 0.049 | 41.954 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | ARG | 1 | 0.925 | 0.960 | 44.075 | 6.475 | 6.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | GLY | 0 | 0.034 | 0.008 | 43.364 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | ARG | 1 | 0.881 | 0.915 | 39.984 | 7.961 | 7.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | CYS | 0 | 0.046 | 0.026 | 42.241 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | ARG | 1 | 0.879 | 0.931 | 34.648 | 8.901 | 8.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | SER | 0 | 0.010 | 0.010 | 41.660 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | PHE | 0 | 0.058 | 0.030 | 43.696 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | PRO | 0 | -0.005 | -0.006 | 46.267 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | LYS | 1 | 0.944 | 0.980 | 42.679 | 7.458 | 7.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | ASP | -1 | -0.784 | -0.883 | 48.441 | -5.927 | -5.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | ASP | -1 | -0.805 | -0.889 | 51.996 | -5.991 | -5.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | PRO | 0 | -0.010 | -0.001 | 54.521 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | SER | 0 | -0.046 | -0.029 | 56.111 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | LYS | 1 | 0.944 | 0.973 | 57.385 | 5.692 | 5.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | LYS | 1 | 1.029 | 1.002 | 60.090 | 4.821 | 4.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | PRO | 0 | -0.045 | -0.012 | 59.504 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | HIS | 0 | 0.001 | 0.008 | 54.785 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | LEU | 0 | 0.011 | 0.000 | 56.106 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | THR | 0 | -0.036 | -0.024 | 49.609 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | ALA | 0 | -0.029 | -0.037 | 49.809 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | PHE | 0 | 0.055 | 0.036 | 51.254 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | THR | 0 | -0.061 | -0.051 | 50.456 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | GLY | 0 | 0.062 | 0.030 | 50.624 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | PHE | 0 | -0.071 | -0.044 | 50.255 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | LYS | 1 | 0.806 | 0.888 | 42.458 | 7.405 | 7.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | ALA | 0 | 0.085 | 0.054 | 48.941 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | GLY | 0 | -0.072 | -0.063 | 48.686 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | MET | 0 | -0.071 | -0.029 | 43.285 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | THR | 0 | -0.011 | 0.005 | 48.346 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | HIS | 0 | 0.008 | 0.013 | 48.541 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | ILE | 0 | 0.021 | -0.001 | 50.020 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | LEU | 0 | 0.030 | 0.032 | 51.063 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | ARG | 1 | 0.816 | 0.875 | 48.431 | 6.517 | 6.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | GLU | -1 | -0.839 | -0.906 | 53.176 | -5.484 | -5.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | VAL | 0 | -0.095 | -0.048 | 49.693 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | ASP | -1 | -0.807 | -0.915 | 53.086 | -5.873 | -5.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | ARG | 1 | 0.919 | 0.968 | 44.843 | 6.748 | 6.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | SER | 0 | 0.060 | 0.023 | 50.298 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | GLY | 0 | 0.010 | 0.005 | 48.066 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | SER | 0 | -0.055 | -0.018 | 45.986 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | ARG | 1 | 1.001 | 0.994 | 42.617 | 7.280 | 7.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | HIS | 0 | 0.002 | -0.017 | 43.893 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | ASN | 0 | 0.007 | 0.008 | 48.733 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | LYS | 1 | 1.001 | 1.002 | 51.629 | 5.452 | 5.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | LYS | 1 | 0.914 | 0.970 | 49.719 | 6.260 | 6.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | GLU | -1 | -0.798 | -0.905 | 53.453 | -5.538 | -5.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | VAL | 0 | -0.059 | -0.034 | 47.353 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | VAL | 0 | 0.033 | 0.022 | 48.294 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | GLU | -1 | -0.778 | -0.847 | 46.178 | -6.994 | -6.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | ALA | 0 | -0.004 | -0.004 | 43.825 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | VAL | 0 | 0.029 | 0.010 | 45.849 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | THR | 0 | -0.101 | -0.071 | 45.151 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | VAL | 0 | 0.034 | 0.029 | 47.679 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | ILE | 0 | -0.069 | -0.047 | 47.051 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | GLU | -1 | -0.643 | -0.781 | 51.367 | -5.507 | -5.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | CYS | 0 | -0.101 | -0.066 | 53.523 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | PRO | 0 | 0.031 | 0.013 | 55.699 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | PRO | 0 | 0.043 | 0.032 | 58.263 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | MET | 0 | -0.076 | 0.008 | 54.575 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | THR | 0 | 0.040 | 0.040 | 59.526 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | ILE | 0 | -0.017 | -0.004 | 59.906 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | VAL | 0 | 0.001 | -0.002 | 61.073 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | GLY | 0 | 0.057 | 0.011 | 61.334 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | VAL | 0 | -0.006 | 0.016 | 60.213 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | VAL | 0 | -0.026 | -0.013 | 55.168 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | GLY | 0 | 0.050 | 0.025 | 57.541 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | TYR | 0 | -0.089 | -0.098 | 50.744 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | ILE | 0 | 0.045 | 0.023 | 54.053 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | ASP | -1 | -0.867 | -0.948 | 49.723 | -6.684 | -6.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | THR | 0 | -0.041 | -0.030 | 49.611 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | PRO | 0 | 0.081 | 0.040 | 48.543 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | ARG | 1 | 0.917 | 0.963 | 45.675 | 6.388 | 6.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | GLY | 0 | 0.011 | 0.015 | 45.939 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | LEU | 0 | -0.016 | -0.007 | 46.748 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | ARG | 1 | 0.891 | 0.946 | 48.950 | 5.789 | 5.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | ALA | 0 | 0.019 | 0.021 | 51.719 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | LEU | 0 | -0.036 | -0.008 | 54.344 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | THR | 0 | 0.001 | -0.027 | 57.864 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | THR | 0 | -0.053 | -0.017 | 58.394 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | VAL | 0 | 0.010 | 0.015 | 60.586 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | TRP | 0 | 0.004 | -0.011 | 58.754 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | ALA | 0 | 0.050 | 0.025 | 64.812 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | LYS | 1 | 0.978 | 0.997 | 67.442 | 4.317 | 4.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | THR | 0 | -0.036 | -0.034 | 67.893 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | ILE | 0 | -0.037 | -0.013 | 63.456 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | ASP | -1 | -0.772 | -0.895 | 63.533 | -5.065 | -5.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | ASN | 0 | 0.051 | 0.005 | 64.138 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | ASN | 0 | -0.023 | -0.022 | 60.920 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | THR | 0 | 0.059 | 0.006 | 59.563 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | LYS | 1 | 0.868 | 0.947 | 59.694 | 4.686 | 4.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | LYS | 1 | 0.917 | 0.967 | 58.707 | 5.264 | 5.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | ARG | 1 | 0.790 | 0.870 | 51.038 | 5.971 | 5.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | PHE | 0 | 0.025 | 0.002 | 55.511 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | TYR | 0 | 0.043 | 0.039 | 57.358 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | LYS | 1 | 0.926 | 0.950 | 51.006 | 6.136 | 6.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | ASN | 0 | 0.014 | 0.001 | 56.458 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | TRP | 0 | 0.049 | 0.011 | 59.659 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | ALA | 0 | 0.009 | 0.013 | 62.718 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | ASN | 0 | 0.045 | 0.035 | 63.181 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | SER | 0 | -0.048 | -0.028 | 63.605 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | ASN | 0 | 0.088 | 0.031 | 65.667 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | LYS | 1 | 0.894 | 0.946 | 66.080 | 4.812 | 4.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | LYS | 1 | 1.051 | 1.030 | 66.631 | 4.557 | 4.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | ALA | 0 | -0.043 | -0.002 | 63.129 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | PHE | 0 | 0.017 | -0.005 | 61.470 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | THR | 0 | 0.044 | 0.024 | 66.776 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | HIS | 0 | 0.050 | 0.011 | 68.734 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | HIS | 0 | -0.076 | -0.032 | 67.465 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | GLU | -1 | -0.847 | -0.925 | 69.580 | -4.601 | -4.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | LYS | 1 | 0.905 | 0.961 | 71.984 | 4.443 | 4.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | ASN | 0 | 0.008 | 0.005 | 71.921 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | PHE | 0 | -0.062 | -0.025 | 69.537 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | ASP | -1 | -0.763 | -0.872 | 73.734 | -4.201 | -4.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | GLN | 0 | -0.011 | -0.032 | 72.042 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | LYS | 1 | 0.947 | 0.965 | 73.432 | 4.143 | 4.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | ALA | 0 | 0.005 | 0.007 | 71.239 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | GLN | 0 | 0.026 | 0.009 | 68.034 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | ASP | -1 | -0.776 | -0.876 | 68.828 | -4.585 | -4.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | LEU | 0 | -0.033 | -0.012 | 70.431 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | LEU | 0 | -0.037 | -0.021 | 65.459 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | LEU | 0 | -0.016 | -0.017 | 64.872 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | LYS | 1 | 1.046 | 1.020 | 65.701 | 4.403 | 4.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | ARG | 1 | 0.918 | 0.974 | 64.109 | 4.908 | 4.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | ILE | 0 | -0.016 | -0.019 | 60.218 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | GLU | -1 | -0.961 | -0.989 | 61.868 | -4.892 | -4.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | LYS | 1 | 0.917 | 0.980 | 63.785 | 4.842 | 4.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | TYR | 0 | 0.004 | -0.004 | 60.408 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | CYS | 0 | -0.104 | -0.017 | 57.684 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | SER | 0 | 0.068 | 0.041 | 53.858 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | VAL | 0 | -0.047 | -0.020 | 51.497 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | VAL | 0 | 0.042 | 0.027 | 54.933 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | ARG | 1 | 0.792 | 0.881 | 48.362 | 6.367 | 6.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | VAL | 0 | 0.063 | 0.039 | 56.119 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | ILE | 0 | -0.045 | -0.014 | 56.167 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | ALA | 0 | 0.044 | 0.016 | 55.697 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | HIS | 0 | -0.049 | -0.003 | 56.478 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | THR | 0 | 0.007 | 0.000 | 54.113 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | ASN | 0 | 0.024 | -0.017 | 56.772 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | MET | 0 | -0.004 | 0.002 | 54.958 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | SER | 0 | -0.059 | -0.033 | 58.563 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | LYS | 1 | 0.917 | 0.963 | 61.223 | 5.033 | 5.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | LEU | 0 | 0.044 | 0.052 | 55.524 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | ASN | 0 | 0.055 | 0.013 | 59.141 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | LEU | 0 | -0.038 | -0.010 | 53.001 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | ARG | 1 | 1.037 | 1.014 | 54.633 | 5.781 | 5.781 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | GLN | 0 | -0.033 | -0.019 | 51.407 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | LYS | 1 | 0.899 | 0.928 | 55.567 | 5.389 | 5.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | LYS | 1 | 0.772 | 0.918 | 53.975 | 5.951 | 5.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | ASN | 0 | 0.080 | 0.051 | 55.482 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | HIS | 0 | -0.054 | -0.045 | 50.935 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | ILE | 0 | 0.080 | 0.052 | 54.085 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | LEU | 0 | -0.068 | -0.023 | 49.734 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | GLU | -1 | -0.756 | -0.831 | 51.264 | -6.191 | -6.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | ILE | 0 | -0.071 | -0.041 | 51.527 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | GLN | 0 | -0.002 | -0.003 | 50.164 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | VAL | 0 | 0.028 | 0.028 | 53.294 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | ASN | 0 | 0.007 | 0.011 | 50.671 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | GLY | 0 | 0.022 | 0.006 | 55.191 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | GLY | 0 | -0.003 | 0.013 | 58.074 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | LYS | 1 | 0.920 | 0.950 | 59.711 | 4.925 | 4.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | VAL | 0 | 0.037 | 0.018 | 59.233 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | ALA | 0 | 0.090 | 0.033 | 61.513 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | GLU | -1 | -0.813 | -0.893 | 63.539 | -5.014 | -5.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | LYS | 1 | 0.800 | 0.886 | 55.608 | 5.824 | 5.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | VAL | 0 | -0.012 | 0.001 | 61.834 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | ALA | 0 | 0.038 | 0.027 | 63.944 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | PHE | 0 | 0.015 | 0.002 | 59.819 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | ALA | 0 | -0.001 | 0.002 | 61.350 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | LYS | 1 | 0.891 | 0.918 | 63.078 | 4.576 | 4.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | SER | 0 | -0.066 | -0.039 | 65.898 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | LEU | 0 | 0.022 | 0.003 | 61.357 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | LEU | 0 | -0.071 | -0.015 | 64.201 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | GLU | -1 | -0.781 | -0.878 | 65.911 | -4.563 | -4.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | LYS | 1 | 0.897 | 0.966 | 66.111 | 4.723 | 4.723 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | GLU | -1 | -0.849 | -0.926 | 63.677 | -5.058 | -5.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | VAL | 0 | -0.013 | -0.008 | 59.948 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | LYS | 1 | 0.955 | 0.953 | 60.675 | 4.933 | 4.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | VAL | 0 | 0.022 | -0.004 | 55.368 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | ASP | -1 | -0.787 | -0.887 | 57.686 | -5.327 | -5.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | SER | 0 | -0.036 | -0.005 | 60.063 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | ILE | 0 | -0.087 | -0.032 | 54.003 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | PHE | 0 | -0.058 | -0.049 | 50.711 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | ALA | 0 | 0.081 | 0.047 | 55.196 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | GLU | -1 | -0.774 | -0.901 | 54.577 | -5.653 | -5.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | ASN | 0 | 0.006 | 0.005 | 52.563 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | GLU | -1 | -0.778 | -0.854 | 50.981 | -6.211 | -6.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | MET | 0 | -0.051 | -0.001 | 44.715 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | LEU | 0 | 0.026 | 0.020 | 47.122 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | ASP | -1 | -0.764 | -0.847 | 43.154 | -7.711 | -7.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | VAL | 0 | 0.007 | 0.001 | 42.787 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | LEU | 0 | -0.027 | -0.006 | 41.441 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | GLY | 0 | 0.072 | 0.020 | 41.057 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | VAL | 0 | -0.049 | -0.004 | 38.821 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | THR | 0 | 0.028 | 0.015 | 34.517 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | LYS | 1 | 1.000 | 0.999 | 37.735 | 7.959 | 7.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | GLY | 0 | -0.004 | 0.001 | 36.552 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | LYS | 1 | 0.919 | 0.944 | 33.010 | 9.360 | 9.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 223 | GLY | 0 | 0.071 | 0.056 | 33.802 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | PHE | 0 | 0.059 | 0.022 | 27.807 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | ALA | 0 | -0.004 | -0.002 | 28.309 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | GLY | 0 | 0.094 | 0.032 | 25.546 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | VAL | 0 | 0.001 | -0.014 | 19.268 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | ILE | 0 | 0.021 | 0.036 | 21.022 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | LYS | 1 | 0.968 | 0.985 | 22.935 | 9.784 | 9.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | ARG | 1 | 0.749 | 0.886 | 24.361 | 12.149 | 12.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | PHE | 0 | -0.064 | -0.058 | 20.976 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | GLY | 0 | 0.069 | 0.049 | 21.621 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | VAL | 0 | -0.047 | -0.023 | 16.611 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | LYS | 1 | 1.005 | 1.003 | 16.326 | 15.872 | 15.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | HIS | 0 | -0.082 | -0.051 | 17.060 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | LEU | 0 | 0.036 | 0.026 | 14.525 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | GLN | 0 | 0.110 | 0.060 | 16.409 | 0.719 | 0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | LYS | 1 | 0.955 | 0.965 | 18.144 | 11.520 | 11.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | LYS | 1 | 1.062 | 1.046 | 19.780 | 14.056 | 14.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | THR | 0 | -0.066 | -0.041 | 18.171 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | HIS | 0 | 0.135 | 0.065 | 20.009 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | ARG | 1 | 0.936 | 0.968 | 20.496 | 14.102 | 14.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | GLY | 0 | 0.065 | 0.041 | 22.650 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | TYR | 0 | 0.052 | 0.014 | 19.998 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | ARG | 1 | 0.920 | 0.947 | 20.127 | 11.136 | 11.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | LYS | 1 | 0.891 | 0.951 | 18.557 | 14.214 | 14.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | VAL | 0 | 0.005 | -0.001 | 14.068 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 248 | GLY | 0 | 0.032 | 0.015 | 12.992 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | CYS | 0 | 0.015 | 0.017 | 7.983 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 250 | ILE | 0 | -0.027 | -0.025 | 11.526 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | GLY | 0 | 0.015 | -0.007 | 10.850 | 1.325 | 1.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | ALA | 0 | 0.021 | 0.018 | 6.725 | -0.864 | -0.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | TRP | 0 | 0.041 | 0.026 | 8.335 | 1.354 | 1.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | HIS | 0 | 0.098 | 0.068 | 8.995 | 3.133 | 3.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | PRO | 0 | -0.056 | -0.053 | 9.439 | -2.383 | -2.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | SER | 0 | 0.083 | 0.053 | 13.029 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | ARG | 1 | 0.950 | 0.959 | 14.931 | 19.138 | 19.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | ILE | 0 | -0.027 | 0.003 | 15.144 | -1.044 | -1.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | ARG | 1 | 1.014 | 1.011 | 10.570 | 26.362 | 26.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | PHE | 0 | 0.063 | 0.015 | 16.963 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | THR | 0 | 0.006 | 0.000 | 15.536 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | VAL | 0 | 0.030 | 0.035 | 14.181 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | PRO | 0 | -0.056 | -0.016 | 15.767 | 1.274 | 1.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 264 | ARG | 1 | 1.015 | 0.996 | 18.360 | 15.220 | 15.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | ALA | 0 | 0.040 | 0.017 | 21.061 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | GLY | 0 | 0.040 | 0.016 | 24.488 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | GLN | 0 | -0.012 | 0.020 | 27.759 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | LEU | 0 | 0.017 | 0.013 | 28.606 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | GLY | 0 | -0.013 | -0.009 | 31.089 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | TYR | 0 | -0.026 | -0.035 | 34.259 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | HIS | 0 | 0.041 | 0.009 | 31.367 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | HIS | 0 | 0.068 | 0.052 | 35.337 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | ARG | 1 | 0.789 | 0.900 | 30.602 | 9.479 | 9.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | THR | 0 | 0.063 | 0.024 | 36.742 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | GLU | -1 | -0.862 | -0.933 | 37.182 | -8.472 | -8.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | THR | 0 | -0.043 | -0.038 | 38.083 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | ASN | 0 | 0.031 | 0.003 | 40.624 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | LYS | 1 | 0.809 | 0.901 | 39.412 | 7.820 | 7.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | LYS | 1 | 0.817 | 0.912 | 44.523 | 6.460 | 6.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | VAL | 0 | -0.021 | -0.006 | 47.437 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | TYR | 0 | -0.075 | -0.092 | 47.642 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | ARG | 1 | 0.851 | 0.911 | 52.743 | 5.446 | 5.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | VAL | 0 | -0.064 | -0.037 | 54.947 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | GLY | 0 | 0.081 | 0.044 | 57.427 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | LYS | 1 | 0.837 | 0.888 | 60.039 | 5.167 | 5.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | GLY | 0 | -0.032 | -0.028 | 62.792 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | ASP | -1 | -0.915 | -0.954 | 63.552 | -4.762 | -4.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | ASP | -1 | -0.901 | -0.931 | 64.983 | -4.778 | -4.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | ALA | 0 | 0.003 | -0.002 | 64.986 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | SER | 0 | 0.088 | 0.043 | 65.781 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | ASN | 0 | 0.004 | 0.006 | 61.305 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | ALA | 0 | -0.062 | -0.038 | 58.970 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | SER | 0 | 0.004 | 0.019 | 60.067 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | THR | 0 | -0.011 | -0.036 | 60.006 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | ALA | 0 | 0.054 | 0.031 | 62.704 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 296 | GLY | 0 | 0.007 | 0.003 | 63.179 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | ASP | -1 | -0.921 | -0.946 | 61.682 | -5.123 | -5.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | VAL | 0 | -0.018 | -0.018 | 64.301 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | THR | 0 | 0.034 | 0.033 | 66.066 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | ASP | -1 | -0.913 | -0.950 | 65.870 | -4.684 | -4.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | LYS | 1 | 0.770 | 0.872 | 59.376 | 5.220 | 5.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | ALA | 0 | 0.032 | 0.033 | 62.042 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | ILE | 0 | -0.032 | -0.037 | 55.523 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | THR | 0 | -0.077 | -0.035 | 56.577 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | PRO | 0 | -0.004 | 0.004 | 53.799 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | LEU | 0 | 0.053 | 0.046 | 56.985 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | GLY | 0 | 0.014 | 0.006 | 58.043 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | GLY | 0 | -0.021 | -0.005 | 57.412 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 309 | PHE | 0 | 0.027 | 0.007 | 51.970 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 310 | PRO | 0 | 0.047 | 0.015 | 49.756 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 311 | HIS | 0 | -0.061 | -0.039 | 48.131 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 312 | TYR | 0 | -0.129 | -0.095 | 51.179 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 313 | GLY | 0 | 0.038 | 0.023 | 53.029 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 314 | VAL | 0 | 0.024 | 0.004 | 56.697 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 315 | VAL | 0 | -0.075 | -0.028 | 55.692 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 316 | LYS | 1 | 0.993 | 0.987 | 58.695 | 5.034 | 5.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 317 | ASN | 0 | -0.044 | -0.018 | 59.497 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 318 | ASP | -1 | -0.694 | -0.835 | 59.907 | -5.179 | -5.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 319 | PHE | 0 | -0.086 | -0.025 | 54.975 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 320 | ILE | 0 | 0.014 | 0.011 | 51.317 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 321 | MET | 0 | -0.021 | 0.014 | 51.555 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 322 | ILE | 0 | -0.003 | -0.017 | 45.706 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 323 | LYS | 1 | 0.883 | 0.948 | 43.583 | 6.943 | 6.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 324 | GLY | 0 | 0.020 | 0.015 | 42.604 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 325 | CYS | 0 | -0.023 | 0.005 | 38.571 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 326 | CYS | 0 | 0.069 | 0.034 | 40.964 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 327 | VAL | 0 | -0.008 | 0.003 | 38.024 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 328 | GLY | 0 | 0.041 | 0.024 | 39.681 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 329 | PRO | 0 | -0.103 | -0.059 | 41.522 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 330 | LYS | 1 | 1.036 | 1.028 | 43.687 | 6.603 | 6.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 331 | LYS | 1 | 0.889 | 0.952 | 47.431 | 6.238 | 6.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 332 | ARG | 1 | 0.743 | 0.883 | 40.751 | 7.481 | 7.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 333 | VAL | 0 | 0.034 | 0.027 | 47.086 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 334 | LEU | 0 | -0.055 | -0.038 | 44.021 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 335 | THR | 0 | -0.011 | -0.001 | 46.090 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 336 | LEU | 0 | -0.008 | 0.002 | 46.193 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 337 | ARG | 1 | 0.808 | 0.879 | 41.617 | 7.528 | 7.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 338 | LYS | 1 | 0.938 | 0.962 | 47.550 | 5.947 | 5.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 339 | SER | 0 | 0.001 | -0.002 | 45.257 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 340 | ILE | 0 | -0.056 | -0.046 | 40.842 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 341 | ILE | 0 | 0.051 | 0.023 | 43.472 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 342 | PRO | 0 | 0.028 | 0.014 | 46.546 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 343 | GLN | 0 | -0.001 | 0.007 | 42.440 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 344 | THR | 0 | 0.085 | 0.030 | 46.859 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 345 | HIS | 0 | 0.029 | 0.021 | 42.821 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 346 | GLY | 0 | 0.021 | -0.006 | 45.501 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 347 | ALA | 0 | 0.003 | -0.001 | 44.477 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 348 | ALA | 0 | -0.005 | -0.017 | 46.436 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 349 | LYS | 1 | 0.936 | 0.961 | 48.508 | 6.397 | 6.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 350 | GLU | -1 | -0.857 | -0.892 | 48.731 | -6.478 | -6.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 351 | ILE | 0 | 0.078 | 0.049 | 51.316 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 352 | ILE | 0 | -0.093 | -0.055 | 50.504 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 353 | ASN | 0 | 0.062 | 0.046 | 54.433 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 354 | LEU | 0 | -0.035 | -0.026 | 53.762 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 355 | LYS | 1 | 0.879 | 0.939 | 56.589 | 5.432 | 5.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 356 | PHE | 0 | 0.041 | 0.031 | 55.292 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 357 | ILE | 0 | -0.004 | -0.004 | 54.738 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 358 | ASP | -1 | -0.779 | -0.879 | 53.461 | -5.677 | -5.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 359 | THR | 0 | 0.015 | -0.012 | 55.042 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 360 | SER | 0 | 0.040 | 0.018 | 55.071 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 361 | SER | 0 | -0.048 | -0.034 | 55.187 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 362 | LYS | 1 | 0.801 | 0.886 | 50.455 | 5.891 | 5.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 363 | ILE | 0 | -0.064 | -0.032 | 50.747 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 364 | GLY | 0 | 0.016 | 0.007 | 51.423 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 365 | HIS | 0 | -0.014 | -0.003 | 47.922 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 366 | GLY | 0 | -0.007 | 0.008 | 52.764 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 367 | ARG | 1 | 0.896 | 0.964 | 55.393 | 5.077 | 5.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 368 | PHE | 0 | 0.019 | 0.018 | 57.994 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 369 | GLN | 0 | 0.014 | -0.007 | 57.153 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 370 | THR | 0 | 0.067 | 0.031 | 60.847 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 371 | VAL | 0 | -0.051 | -0.023 | 63.908 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 372 | GLU | -1 | -0.755 | -0.889 | 66.168 | -4.684 | -4.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 373 | GLU | -1 | -0.852 | -0.914 | 63.040 | -4.987 | -4.987 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 374 | LYS | 1 | 0.906 | 0.950 | 61.801 | 5.053 | 5.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 375 | ASP | -1 | -0.754 | -0.868 | 65.970 | -4.583 | -4.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 376 | LYS | 1 | 0.986 | 0.996 | 69.609 | 4.479 | 4.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 377 | PHE | 0 | -0.016 | -0.019 | 65.047 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 378 | PHE | 0 | -0.089 | -0.054 | 64.160 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 379 | GLY | 0 | 0.047 | 0.044 | 69.829 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 380 | ARG | 1 | 0.847 | 0.919 | 67.663 | 4.639 | 4.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 381 | ASP | -1 | -0.808 | -0.901 | 72.441 | -4.271 | -4.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 382 | ARG | 1 | 0.796 | 0.856 | 66.363 | 4.681 | 4.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 383 | THR | 0 | 0.011 | -0.001 | 74.170 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 384 | LYS | 1 | 0.990 | 0.999 | 77.011 | 3.987 | 3.987 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 385 | LYS | 1 | 0.833 | 0.914 | 75.295 | 4.146 | 4.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 386 | VAL | 0 | -0.088 | -0.035 | 76.278 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 387 | GLU | -2 | -1.839 | -1.896 | 79.055 | -7.733 | -7.733 | 0.000 | 0.000 | 0.000 | 0.000 |