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: 2GK4R
Calculation Name: 6YT3-B-Xray547
Preferred Name:
Target Type:
Ligand Name: adenosine-5'-triphosphate | magnesium ion
Ligand 3-letter code: ATP | MG
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 6YT3
Chain ID: B
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 | 375 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4961462.61934 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4821323.954527 |
| FMO2-HF: Total energy | -140138.664814 |
| FMO2-MP2: Total energy | -140548.674707 |
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(B:2:ASP)
Summations of interaction energy for
fragment #1(B:2:ASP)
| 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. |
| -13.116 | -1.31 | 4.934 | -7.031 | -9.711 | 0.067 |
Interaction energy analysis for fragmet #1(B:2:ASP)
| 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 | B | 4 | ILE | 0 | -0.020 | 0.016 | 2.263 | -21.051 | -12.052 | 4.434 | -5.868 | -7.565 | 0.058 |
| 4 | B | 5 | ILE | 0 | 0.007 | 0.015 | 4.200 | -5.928 | -5.813 | 0.002 | -0.131 | 0.013 | 0.000 |
| 5 | B | 6 | HIS | 0 | -0.034 | -0.027 | 4.528 | 0.495 | 0.632 | -0.001 | -0.003 | -0.132 | 0.000 |
| 41 | B | 43 | ASP | -1 | -0.855 | -0.940 | 2.878 | 20.553 | 22.357 | 0.496 | -0.913 | -1.387 | 0.009 |
| 42 | B | 44 | GLU | -1 | -0.800 | -0.887 | 4.640 | 5.178 | 5.296 | -0.001 | -0.006 | -0.112 | 0.000 |
| 44 | B | 46 | ALA | 0 | 0.025 | 0.010 | 3.732 | -2.512 | -2.173 | 0.006 | -0.087 | -0.258 | 0.000 |
| 45 | B | 47 | ASP | -1 | -0.930 | -0.956 | 4.455 | 5.547 | 5.775 | -0.001 | -0.022 | -0.205 | 0.000 |
| 55 | B | 57 | LYS | 1 | 0.859 | 0.941 | 4.939 | -16.437 | -16.371 | -0.001 | -0.001 | -0.065 | 0.000 |
| 6 | B | 7 | LEU | 0 | 0.009 | 0.008 | 8.694 | -0.889 | -0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | B | 8 | THR | 0 | -0.007 | -0.014 | 12.302 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 9 | ASP | -1 | -0.779 | -0.884 | 15.661 | 1.107 | 1.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 10 | ASP | -1 | -0.981 | -0.972 | 19.223 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 11 | SER | 0 | -0.049 | -0.049 | 13.981 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 12 | PHE | 0 | 0.047 | 0.022 | 16.449 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 13 | ASP | -1 | -0.902 | -0.953 | 17.516 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 14 | THR | 0 | -0.010 | -0.026 | 16.920 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 15 | ASP | -1 | -0.855 | -0.917 | 13.298 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 16 | VAL | 0 | -0.072 | -0.031 | 14.779 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 17 | LEU | 0 | -0.055 | -0.021 | 17.100 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 18 | LYS | 1 | 0.885 | 0.937 | 20.252 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 19 | ALA | 0 | 0.007 | 0.028 | 16.161 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 20 | ASP | -1 | -0.960 | -0.975 | 18.278 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 21 | GLY | 0 | 0.007 | 0.000 | 16.824 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 22 | ALA | 0 | -0.015 | -0.008 | 15.721 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 23 | ILE | 0 | 0.018 | 0.013 | 12.021 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 24 | LEU | 0 | -0.032 | -0.006 | 10.733 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 25 | VAL | 0 | 0.004 | -0.008 | 11.070 | 0.826 | 0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 26 | ASP | -1 | -0.877 | -0.950 | 11.099 | 4.944 | 4.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 27 | PHE | 0 | -0.012 | 0.003 | 13.116 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 28 | TRP | 0 | 0.013 | -0.014 | 10.693 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 29 | ALA | 0 | 0.066 | 0.023 | 15.022 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 30 | GLU | -1 | -0.818 | -0.898 | 13.266 | 3.281 | 3.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 31 | TRP | 0 | -0.014 | -0.007 | 15.907 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 32 | CYS | 0 | -0.016 | 0.029 | 13.850 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 33 | GLY | 0 | 0.028 | 0.012 | 16.630 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 34 | PRO | 0 | 0.006 | -0.012 | 17.010 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 36 | LYS | 1 | 0.854 | 0.919 | 12.644 | -1.934 | -1.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 37 | MET | 0 | -0.061 | -0.018 | 12.800 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 38 | ILE | 0 | 0.014 | 0.006 | 11.654 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 39 | ALA | 0 | 0.004 | 0.006 | 8.691 | 0.924 | 0.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 40 | PRO | 0 | 0.022 | 0.011 | 6.995 | 2.590 | 2.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 41 | ILE | 0 | -0.005 | 0.001 | 7.755 | 0.813 | 0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 42 | LEU | 0 | -0.007 | -0.010 | 8.012 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 45 | ILE | 0 | -0.053 | -0.038 | 7.207 | -1.910 | -1.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 48 | GLU | -1 | -0.830 | -0.907 | 6.887 | 1.290 | 1.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 49 | TYR | 0 | -0.089 | -0.069 | 9.374 | -1.126 | -1.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 50 | GLN | 0 | 0.059 | 0.025 | 7.736 | -0.669 | -0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 51 | GLY | 0 | -0.045 | -0.030 | 10.031 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 52 | LYS | 1 | 0.764 | 0.895 | 12.358 | -1.861 | -1.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 53 | LEU | 0 | 0.004 | 0.006 | 10.435 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 54 | THR | 0 | -0.011 | 0.010 | 9.201 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 55 | VAL | 0 | 0.017 | 0.008 | 6.045 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 56 | ALA | 0 | 0.033 | 0.016 | 7.226 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 58 | LEU | 0 | 0.013 | 0.006 | 9.993 | -0.742 | -0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 59 | ASN | 0 | -0.009 | -0.006 | 13.291 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 60 | ILE | 0 | 0.030 | -0.010 | 14.670 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 61 | ASP | -1 | -0.927 | -0.977 | 17.985 | 1.092 | 1.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 62 | GLN | 0 | -0.071 | -0.025 | 13.912 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 63 | ASN | 0 | -0.016 | 0.013 | 14.920 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 64 | PRO | 0 | 0.037 | 0.019 | 18.920 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 65 | GLY | 0 | -0.028 | -0.014 | 22.080 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 66 | THR | 0 | -0.044 | -0.071 | 19.046 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 67 | ALA | 0 | 0.027 | 0.021 | 20.274 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 68 | PRO | 0 | -0.016 | -0.022 | 21.907 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 69 | LYS | 1 | 0.898 | 0.966 | 22.968 | -0.851 | -0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 70 | TYR | 0 | 0.025 | 0.017 | 20.812 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 71 | GLY | 0 | -0.012 | 0.004 | 24.562 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 72 | ILE | 0 | -0.023 | -0.006 | 20.634 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 73 | ARG | 1 | 0.909 | 0.947 | 23.936 | -1.040 | -1.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 74 | GLY | 0 | -0.004 | -0.001 | 23.405 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 75 | ILE | 0 | -0.020 | 0.008 | 17.949 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 76 | PRO | 0 | 0.047 | 0.000 | 15.382 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 77 | THR | 0 | -0.078 | -0.049 | 16.980 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 78 | LEU | 0 | 0.026 | 0.024 | 12.878 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 79 | LEU | 0 | -0.007 | -0.004 | 16.043 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 80 | LEU | 0 | -0.011 | -0.004 | 15.461 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 81 | PHE | 0 | 0.032 | 0.003 | 16.738 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 82 | LYS | 1 | 0.836 | 0.890 | 17.724 | -1.201 | -1.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 83 | ASN | 0 | -0.025 | -0.013 | 20.147 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 84 | GLY | 0 | 0.035 | 0.026 | 20.653 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 85 | GLU | -1 | -0.915 | -0.936 | 22.107 | 0.874 | 0.874 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 86 | VAL | 0 | -0.051 | -0.037 | 20.917 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 87 | ALA | 0 | -0.027 | -0.001 | 21.104 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 88 | ALA | 0 | 0.024 | 0.012 | 20.464 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 89 | THR | 0 | -0.035 | -0.022 | 20.040 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 90 | LYS | 1 | 0.924 | 0.977 | 18.101 | -2.349 | -2.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 91 | VAL | 0 | 0.009 | 0.004 | 18.885 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 92 | GLY | 0 | 0.002 | 0.009 | 19.936 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 93 | ALA | 0 | -0.020 | -0.016 | 17.475 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 94 | LEU | 0 | 0.002 | -0.002 | 15.914 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 95 | SER | 0 | 0.015 | 0.004 | 16.581 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 96 | LYS | 1 | 0.855 | 0.910 | 12.737 | -3.921 | -3.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 97 | GLY | 0 | -0.018 | -0.002 | 15.464 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 98 | GLN | 0 | 0.051 | 0.012 | 18.364 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 99 | LEU | 0 | -0.004 | 0.009 | 11.573 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 100 | LYS | 1 | 0.838 | 0.914 | 13.564 | -3.193 | -3.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 101 | GLU | -1 | -0.924 | -0.963 | 16.423 | 1.573 | 1.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 102 | PHE | 0 | -0.047 | -0.022 | 16.549 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 103 | LEU | 0 | 0.031 | 0.020 | 12.540 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 104 | ASP | -1 | -0.837 | -0.912 | 17.030 | 2.012 | 2.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 105 | ALA | 0 | 0.008 | 0.002 | 19.285 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 106 | ASN | 0 | -0.046 | -0.029 | 19.616 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 107 | LEU | 0 | -0.059 | -0.024 | 15.615 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 108 | GLU | -1 | -0.895 | -0.945 | 20.107 | 0.964 | 0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 109 | GLU | -1 | -0.835 | -0.877 | 23.318 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 110 | GLU | -1 | -0.812 | -0.921 | 18.875 | 1.073 | 1.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 111 | LYS | 1 | 0.777 | 0.890 | 20.695 | -0.954 | -0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 112 | ARG | 1 | 0.851 | 0.896 | 21.838 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 113 | LYS | 1 | 0.966 | 0.994 | 23.645 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 114 | ARG | 1 | 0.988 | 0.994 | 18.042 | -1.145 | -1.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 115 | GLU | -1 | -0.877 | -0.929 | 22.963 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 116 | GLU | -1 | -0.915 | -0.962 | 25.397 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 117 | GLU | -1 | -0.906 | -0.961 | 23.246 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 118 | LEU | 0 | -0.055 | -0.036 | 22.980 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 119 | LEU | 0 | -0.025 | -0.024 | 26.203 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 120 | MET | 0 | -0.031 | -0.011 | 29.508 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 121 | GLN | 0 | -0.038 | -0.010 | 24.388 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 122 | ARG | 1 | 0.871 | 0.960 | 22.664 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 123 | SER | 0 | 0.021 | 0.000 | 28.985 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 124 | LEU | 0 | 0.083 | 0.031 | 31.645 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 125 | THR | 0 | -0.047 | -0.011 | 34.061 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 126 | ASP | -1 | -0.815 | -0.895 | 27.385 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 127 | PRO | 0 | 0.028 | -0.007 | 28.399 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 128 | GLN | 0 | -0.062 | -0.041 | 22.863 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 129 | LEU | 0 | -0.020 | 0.013 | 26.911 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 130 | GLN | 0 | -0.031 | -0.029 | 29.369 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 131 | ALA | 0 | -0.022 | -0.006 | 28.069 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 132 | ALA | 0 | 0.007 | 0.000 | 27.075 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 133 | ALA | 0 | -0.021 | -0.012 | 28.870 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 134 | ALA | 0 | -0.035 | -0.025 | 32.575 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 135 | ALA | 0 | -0.038 | -0.005 | 29.474 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 136 | ALA | 0 | -0.009 | 0.010 | 31.405 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 137 | ALA | 0 | -0.010 | -0.007 | 33.637 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 138 | ASP | -1 | -0.825 | -0.894 | 36.130 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 139 | PHE | 0 | -0.030 | -0.018 | 39.672 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 140 | ARG | 1 | 0.845 | 0.922 | 42.743 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 141 | ILE | 0 | -0.006 | 0.006 | 46.472 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 142 | LEU | 0 | -0.039 | -0.032 | 48.948 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 143 | PRO | 0 | 0.048 | 0.034 | 48.982 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 144 | ASP | -1 | -0.877 | -0.960 | 51.013 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 145 | ALA | 0 | -0.064 | -0.026 | 54.446 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 146 | THR | 0 | -0.046 | -0.030 | 55.375 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 147 | VAL | 0 | -0.002 | -0.002 | 55.709 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 148 | ILE | 0 | 0.023 | 0.013 | 58.548 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 149 | LYS | 1 | 0.799 | 0.885 | 61.530 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 150 | ILE | 0 | 0.046 | 0.026 | 63.239 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 151 | GLY | 0 | 0.034 | 0.006 | 66.874 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 152 | GLY | 0 | 0.021 | -0.001 | 67.713 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 153 | GLN | 0 | 0.071 | 0.032 | 70.117 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 154 | SER | 0 | -0.013 | 0.019 | 69.417 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 155 | VAL | 0 | 0.040 | 0.005 | 70.281 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 156 | ILE | 0 | -0.006 | 0.000 | 69.303 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 157 | ASP | -1 | -0.823 | -0.912 | 73.513 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 158 | ARG | 1 | 0.831 | 0.912 | 74.854 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 159 | GLY | 0 | 0.011 | 0.020 | 77.063 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 160 | ARG | 1 | 0.924 | 0.949 | 77.941 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 161 | ALA | 0 | 0.007 | 0.001 | 79.319 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 162 | ALA | 0 | 0.042 | 0.035 | 74.739 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 163 | VAL | 0 | 0.001 | -0.005 | 73.875 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 164 | TYR | 0 | -0.007 | -0.016 | 74.756 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 165 | PRO | 0 | 0.061 | 0.032 | 75.746 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 166 | LEU | 0 | 0.048 | 0.033 | 69.834 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 167 | VAL | 0 | -0.039 | -0.017 | 71.284 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 168 | ASP | -1 | -0.905 | -0.955 | 72.672 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 169 | GLU | -1 | -0.789 | -0.872 | 70.263 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 170 | ILE | 0 | -0.006 | 0.004 | 67.382 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 171 | VAL | 0 | -0.028 | -0.015 | 68.658 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 172 | ALA | 0 | -0.019 | 0.002 | 71.048 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 173 | ALA | 0 | 0.053 | 0.015 | 66.278 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 174 | ARG | 1 | 0.823 | 0.925 | 65.302 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 175 | LYS | 1 | 0.826 | 0.902 | 65.610 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 176 | ASN | 0 | -0.033 | -0.005 | 64.235 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 177 | HIS | 0 | 0.008 | 0.008 | 60.829 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 178 | LYS | 1 | 0.844 | 0.914 | 57.770 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 179 | LEU | 0 | 0.003 | -0.005 | 59.544 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 180 | LEU | 0 | 0.013 | 0.005 | 56.175 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 181 | ILE | 0 | 0.011 | -0.001 | 60.509 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 182 | GLY | 0 | 0.047 | 0.029 | 61.916 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 183 | THR | 0 | -0.027 | -0.023 | 62.826 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 184 | GLY | 0 | 0.004 | -0.017 | 64.527 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 185 | ALA | 0 | 0.006 | 0.008 | 66.289 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 186 | GLY | 0 | 0.005 | -0.005 | 68.325 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 187 | THR | 0 | -0.017 | -0.039 | 70.745 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 188 | ARG | 1 | 0.873 | 0.923 | 73.279 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 189 | ALA | 0 | 0.044 | 0.024 | 68.444 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 190 | ARG | 1 | 0.897 | 0.952 | 66.945 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 191 | HIS | 0 | 0.030 | 0.030 | 71.479 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 192 | LEU | 0 | 0.023 | 0.014 | 70.812 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 193 | TYR | 0 | -0.004 | -0.021 | 64.860 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 194 | SER | 0 | -0.034 | -0.016 | 69.719 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 195 | ILE | 0 | 0.016 | 0.004 | 72.632 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 196 | ALA | 0 | 0.007 | -0.004 | 68.579 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 197 | ALA | 0 | -0.008 | -0.011 | 68.640 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 198 | GLY | 0 | -0.007 | 0.006 | 69.681 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 199 | LEU | 0 | -0.047 | -0.022 | 71.623 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 200 | GLY | 0 | 0.000 | 0.012 | 68.544 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 201 | LEU | 0 | -0.041 | -0.016 | 66.637 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 202 | PRO | 0 | 0.062 | 0.019 | 61.078 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 203 | ALA | 0 | 0.059 | 0.015 | 59.374 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 204 | GLY | 0 | 0.006 | 0.009 | 59.813 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 205 | VAL | 0 | 0.029 | 0.005 | 60.445 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 206 | LEU | 0 | -0.011 | 0.001 | 63.978 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 207 | ALA | 0 | -0.013 | -0.005 | 60.469 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 208 | GLN | 0 | -0.026 | -0.017 | 62.249 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 209 | LEU | 0 | -0.010 | 0.003 | 64.232 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 210 | GLY | 0 | 0.005 | -0.001 | 65.564 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 211 | SER | 0 | -0.021 | -0.011 | 62.614 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 212 | SER | 0 | 0.023 | 0.017 | 65.158 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 213 | VAL | 0 | -0.009 | -0.004 | 68.756 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 214 | ALA | 0 | -0.014 | -0.001 | 65.303 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 215 | ASP | -1 | -0.804 | -0.888 | 65.634 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 216 | GLN | 0 | 0.021 | 0.010 | 68.066 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 217 | ASN | 0 | -0.015 | -0.009 | 69.436 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 218 | ALA | 0 | 0.019 | 0.007 | 66.731 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 219 | ALA | 0 | 0.011 | 0.010 | 68.726 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 220 | MET | 0 | -0.029 | -0.017 | 71.622 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 221 | LEU | 0 | -0.001 | -0.001 | 68.434 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 222 | GLY | 0 | 0.046 | 0.015 | 70.588 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 223 | GLN | 0 | -0.032 | -0.025 | 71.236 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 224 | LEU | 0 | -0.065 | -0.022 | 74.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 225 | LEU | 0 | 0.012 | 0.005 | 69.166 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 226 | ALA | 0 | 0.054 | 0.037 | 72.372 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 227 | LYS | 1 | 0.915 | 0.958 | 73.377 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 228 | HIS | 0 | -0.024 | -0.008 | 72.302 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 229 | GLY | 0 | 0.045 | 0.013 | 71.051 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 230 | ILE | 0 | -0.028 | -0.003 | 66.774 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 231 | PRO | 0 | 0.002 | 0.014 | 65.192 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 232 | VAL | 0 | 0.005 | -0.003 | 66.235 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 233 | VAL | 0 | -0.031 | -0.013 | 60.710 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 234 | GLY | 0 | 0.041 | -0.004 | 61.369 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 235 | GLY | 0 | -0.011 | -0.009 | 60.557 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 236 | ALA | 0 | -0.040 | -0.029 | 56.846 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 237 | GLY | 0 | 0.041 | 0.036 | 55.123 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 238 | LEU | 0 | -0.014 | -0.010 | 55.308 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 239 | SER | 0 | 0.049 | 0.016 | 56.479 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 240 | ALA | 0 | 0.011 | 0.014 | 57.505 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 241 | VAL | 0 | 0.000 | 0.019 | 56.785 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 242 | PRO | 0 | 0.031 | 0.013 | 54.794 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 243 | LEU | 0 | 0.046 | 0.026 | 57.131 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 244 | SER | 0 | -0.017 | -0.018 | 60.314 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 245 | LEU | 0 | -0.013 | -0.008 | 57.217 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 246 | ALA | 0 | -0.017 | 0.012 | 58.737 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 247 | GLU | -1 | -0.885 | -0.945 | 60.260 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 248 | VAL | 0 | -0.050 | -0.014 | 64.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 249 | ASN | 0 | -0.010 | 0.008 | 62.543 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 250 | ALA | 0 | 0.039 | 0.011 | 63.135 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 251 | VAL | 0 | 0.009 | 0.006 | 60.673 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 252 | VAL | 0 | -0.013 | 0.008 | 63.699 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 253 | PHE | 0 | -0.001 | 0.003 | 59.097 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 254 | SER | 0 | -0.003 | -0.028 | 63.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 255 | GLY | 0 | 0.030 | 0.010 | 61.010 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 256 | MET | 0 | -0.056 | -0.021 | 60.235 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 257 | PRO | 0 | 0.018 | 0.016 | 55.513 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 258 | PRO | 0 | -0.003 | 0.000 | 54.508 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 259 | TYR | 0 | 0.011 | -0.010 | 52.375 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 260 | LYS | 1 | 0.958 | 0.978 | 55.988 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 261 | LEU | 0 | 0.033 | 0.019 | 58.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 262 | TRP | 0 | 0.008 | 0.004 | 52.832 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 263 | MET | 0 | -0.071 | -0.011 | 54.019 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 264 | ARG | 1 | 0.975 | 0.992 | 47.233 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 265 | PRO | 0 | 0.033 | 0.006 | 54.236 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 266 | ALA | 0 | 0.005 | 0.000 | 55.489 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 267 | ALA | 0 | -0.007 | -0.006 | 55.456 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 268 | GLU | -1 | -0.910 | -0.945 | 56.715 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 269 | GLY | 0 | 0.004 | 0.006 | 60.391 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 270 | VAL | 0 | -0.005 | -0.012 | 61.581 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 271 | ILE | 0 | -0.011 | -0.007 | 63.134 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 272 | PRO | 0 | -0.001 | 0.000 | 59.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 273 | PRO | 0 | -0.005 | 0.017 | 55.906 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 274 | TYR | 0 | 0.016 | 0.006 | 50.961 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 275 | ARG | 1 | 0.867 | 0.914 | 57.209 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 276 | THR | 0 | 0.071 | 0.033 | 59.215 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 277 | ASP | -1 | -0.816 | -0.894 | 59.336 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 278 | ALA | 0 | 0.031 | 0.015 | 55.168 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 279 | GLY | 0 | -0.023 | -0.007 | 55.139 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 280 | CYS | 0 | -0.048 | -0.015 | 56.147 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 281 | PHE | 0 | 0.026 | 0.014 | 50.161 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 282 | LEU | 0 | 0.024 | 0.001 | 49.729 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 283 | LEU | 0 | -0.020 | 0.005 | 51.376 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 284 | ALA | 0 | 0.011 | -0.003 | 52.790 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 285 | GLU | -1 | -0.781 | -0.873 | 45.840 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 286 | GLN | 0 | 0.003 | 0.001 | 47.056 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 287 | PHE | 0 | -0.009 | -0.026 | 48.082 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 288 | GLY | 0 | 0.058 | 0.033 | 47.907 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 289 | CYS | 0 | -0.112 | -0.048 | 48.715 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 290 | LYS | 1 | 0.929 | 0.995 | 51.351 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 291 | GLN | 0 | 0.005 | -0.010 | 53.125 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 292 | MET | 0 | -0.025 | 0.012 | 55.182 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 293 | ILE | 0 | 0.015 | 0.017 | 56.900 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 294 | PHE | 0 | -0.008 | -0.027 | 57.253 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 295 | VAL | 0 | 0.016 | 0.018 | 62.526 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 296 | LYS | 1 | 0.809 | 0.889 | 63.302 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 297 | ASP | -1 | -0.832 | -0.901 | 68.406 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 298 | GLU | -1 | -0.781 | -0.870 | 69.099 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 299 | ASP | -1 | -0.887 | -0.936 | 68.857 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 300 | GLY | 0 | 0.002 | -0.004 | 65.256 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 301 | LEU | 0 | -0.050 | -0.025 | 60.672 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 302 | TYR | 0 | 0.042 | 0.009 | 64.567 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 303 | THR | 0 | -0.010 | -0.017 | 65.408 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 304 | ALA | 0 | -0.003 | 0.005 | 66.486 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 305 | ASN | 0 | -0.002 | -0.006 | 68.444 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 306 | PRO | 0 | 0.031 | 0.020 | 69.684 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 307 | LYS | 1 | 0.753 | 0.848 | 72.293 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 308 | THR | 0 | -0.047 | -0.029 | 72.531 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 309 | SER | 0 | 0.005 | 0.013 | 72.794 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 310 | LYS | 1 | 0.932 | 0.962 | 74.914 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 311 | ASP | -1 | -0.882 | -0.949 | 75.688 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 312 | ALA | 0 | -0.075 | -0.023 | 70.434 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 313 | THR | 0 | 0.002 | 0.011 | 67.447 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 314 | PHE | 0 | 0.023 | 0.008 | 65.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 315 | ILE | 0 | -0.003 | 0.000 | 61.246 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 316 | PRO | 0 | 0.016 | 0.034 | 62.843 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 317 | ARG | 1 | 0.884 | 0.924 | 53.893 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 318 | ILE | 0 | -0.036 | -0.005 | 56.924 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 319 | SER | 0 | 0.081 | 0.035 | 51.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 320 | VAL | 0 | 0.010 | -0.004 | 50.725 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 321 | ASP | -1 | -0.861 | -0.926 | 48.792 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 322 | GLU | -1 | -0.875 | -0.927 | 51.890 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 323 | MET | 0 | -0.067 | -0.031 | 55.223 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 324 | LYS | 1 | 0.802 | 0.876 | 49.499 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 325 | ALA | 0 | -0.022 | -0.008 | 54.212 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 326 | LYS | 1 | 0.915 | 0.958 | 55.970 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 327 | GLY | 0 | -0.011 | 0.019 | 58.536 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 328 | LEU | 0 | -0.054 | -0.032 | 60.024 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 329 | HIS | 0 | 0.000 | 0.001 | 62.078 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 330 | ASP | -1 | -0.886 | -0.936 | 64.725 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 331 | SER | 0 | -0.018 | -0.009 | 61.199 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 332 | ILE | 0 | -0.030 | 0.000 | 61.975 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 333 | LEU | 0 | -0.007 | -0.015 | 58.053 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 334 | GLU | -1 | -0.820 | -0.921 | 58.733 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 335 | PHE | 0 | 0.087 | 0.049 | 53.646 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 336 | PRO | 0 | 0.018 | 0.010 | 53.373 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 337 | VAL | 0 | -0.024 | -0.021 | 52.496 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 338 | LEU | 0 | 0.027 | 0.019 | 52.722 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 339 | ASP | -1 | -0.799 | -0.891 | 48.978 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 340 | LEU | 0 | -0.060 | -0.029 | 48.033 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 341 | LEU | 0 | -0.028 | -0.005 | 48.219 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 342 | GLN | 0 | 0.003 | 0.000 | 46.292 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 343 | SER | 0 | -0.049 | -0.032 | 44.018 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 344 | ALA | 0 | -0.055 | -0.002 | 43.833 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 345 | GLN | 0 | -0.011 | -0.002 | 40.023 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 346 | HIS | 1 | 0.755 | 0.852 | 43.216 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 347 | VAL | 0 | -0.011 | -0.006 | 46.316 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 348 | ARG | 1 | 0.911 | 0.938 | 44.285 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 349 | GLU | -1 | -0.833 | -0.908 | 48.817 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 350 | VAL | 0 | -0.045 | -0.018 | 52.544 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 351 | GLN | 0 | 0.084 | 0.043 | 55.922 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 352 | VAL | 0 | -0.052 | -0.029 | 59.518 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 353 | VAL | 0 | 0.026 | 0.013 | 62.759 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 354 | ASN | 0 | 0.029 | 0.007 | 66.231 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 355 | GLY | 0 | 0.029 | -0.011 | 69.952 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 356 | LEU | 0 | -0.044 | -0.032 | 71.111 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 357 | VAL | 0 | -0.027 | 0.005 | 72.889 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 358 | PRO | 0 | -0.013 | -0.005 | 72.943 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 359 | GLY | 0 | 0.015 | -0.004 | 71.902 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 360 | ASN | 0 | -0.019 | -0.019 | 68.701 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 361 | LEU | 0 | -0.018 | 0.003 | 65.048 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 362 | THR | 0 | -0.036 | -0.062 | 65.866 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 363 | ARG | 1 | 0.805 | 0.876 | 66.263 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 364 | ALA | 0 | 0.039 | 0.032 | 62.829 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 365 | LEU | 0 | -0.032 | -0.020 | 61.644 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 366 | ALA | 0 | -0.083 | -0.038 | 61.356 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 367 | GLY | 0 | 0.009 | 0.010 | 59.686 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 368 | GLU | -1 | -0.845 | -0.883 | 60.116 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 369 | HIS | 0 | -0.058 | -0.034 | 60.383 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 370 | VAL | 0 | -0.032 | -0.021 | 62.203 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 371 | GLY | 0 | 0.043 | 0.029 | 64.336 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 372 | THR | 0 | -0.057 | -0.040 | 60.390 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 373 | ILE | 0 | -0.039 | -0.013 | 56.176 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 374 | ILE | 0 | -0.022 | -0.018 | 54.528 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 375 | THR | 0 | 0.009 | -0.015 | 50.310 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 376 | ALA | 0 | -0.014 | -0.028 | 47.770 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 377 | SER | -1 | -0.900 | -0.928 | 46.388 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |