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: JV5J9
Calculation Name: 4XGH-A-Xray547
Preferred Name:
Target Type:
Ligand Name: 1,2-ethanediol
Ligand 3-letter code: EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4XGH
Chain ID: A
UniProt ID: Q2T7I5
Base Structure: X-ray
Registration Date: 2025-10-05
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 396 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -6440096.600565 |
|---|---|
| FMO2-HF: Nuclear repulsion | 6282276.272337 |
| FMO2-HF: Total energy | -157820.328227 |
| FMO2-MP2: Total energy | -158270.925052 |
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:5:ASP)
Summations of interaction energy for
fragment #1(A:5: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. |
| -14.114 | -14.698 | 21.321 | -10.115 | -10.622 | 0.047 |
Interaction energy analysis for fragmet #1(A:5: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 | A | 7 | LYS | 1 | 0.896 | 0.947 | 3.701 | 1.267 | 2.955 | -0.010 | -0.705 | -0.973 | -0.001 |
| 19 | A | 23 | ILE | 0 | -0.022 | -0.007 | 4.405 | 1.667 | 2.019 | -0.001 | -0.040 | -0.311 | 0.000 |
| 20 | A | 24 | TYR | 0 | -0.073 | -0.054 | 2.270 | -13.936 | -10.653 | 7.479 | -5.877 | -4.886 | -0.003 |
| 21 | A | 25 | LYS | 1 | 0.865 | 0.912 | 1.790 | -22.791 | -29.080 | 13.810 | -3.588 | -3.932 | 0.049 |
| 22 | A | 26 | GLY | 0 | 0.051 | 0.043 | 3.564 | 4.658 | 5.040 | 0.043 | 0.095 | -0.520 | 0.002 |
| 4 | A | 8 | ALA | 0 | 0.033 | 0.021 | 5.435 | -1.834 | -1.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 9 | THR | 0 | -0.013 | -0.008 | 8.153 | 0.916 | 0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 10 | LEU | 0 | 0.018 | 0.006 | 11.359 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 11 | SER | 0 | -0.013 | 0.009 | 14.903 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 12 | PHE | 0 | 0.039 | 0.010 | 17.065 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 13 | SER | 0 | -0.070 | -0.053 | 20.661 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 14 | ASP | -1 | -0.892 | -0.928 | 24.294 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 15 | ASN | 0 | -0.027 | -0.022 | 27.637 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 16 | SER | 0 | -0.031 | -0.005 | 23.748 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 17 | PRO | 0 | 0.029 | 0.015 | 22.794 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 18 | SER | 0 | 0.003 | -0.007 | 19.171 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 19 | VAL | 0 | -0.027 | -0.012 | 14.716 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 20 | GLU | -1 | -0.866 | -0.923 | 10.622 | -4.775 | -4.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 21 | LEU | 0 | -0.017 | -0.017 | 10.654 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 22 | PRO | 0 | 0.035 | 0.007 | 5.478 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 27 | THR | 0 | -0.042 | -0.038 | 6.284 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 28 | MET | 0 | -0.016 | 0.005 | 8.434 | -1.171 | -1.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 29 | GLY | 0 | 0.053 | 0.034 | 9.804 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 30 | PRO | 0 | -0.022 | -0.019 | 9.775 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 31 | ASP | -1 | -0.825 | -0.879 | 6.610 | 9.189 | 9.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 32 | VAL | 0 | 0.009 | 0.000 | 6.671 | -1.847 | -1.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 33 | ILE | 0 | 0.016 | -0.006 | 6.691 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 34 | ASP | -1 | -0.775 | -0.861 | 6.943 | -2.628 | -2.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 35 | ILE | 0 | 0.007 | -0.004 | 8.880 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 36 | ARG | 1 | 0.779 | 0.875 | 8.056 | 1.824 | 1.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 37 | LYS | 1 | 0.827 | 0.917 | 10.260 | 3.899 | 3.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 38 | LEU | 0 | 0.026 | 0.025 | 14.608 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 39 | TYR | 0 | -0.002 | 0.005 | 16.369 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 40 | GLY | 0 | -0.016 | -0.017 | 18.621 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 41 | GLN | 0 | -0.016 | 0.001 | 17.535 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 42 | THR | 0 | 0.000 | -0.017 | 18.834 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 43 | GLY | 0 | 0.006 | 0.015 | 21.518 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 44 | LYS | 1 | 0.864 | 0.932 | 21.778 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 45 | PHE | 0 | 0.001 | -0.016 | 20.660 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 46 | THR | 0 | 0.053 | 0.026 | 16.957 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 47 | TYR | 0 | -0.027 | -0.026 | 20.277 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 48 | ASP | -1 | -0.746 | -0.848 | 19.494 | 0.870 | 0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 49 | PRO | 0 | -0.008 | -0.009 | 22.319 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 50 | GLY | 0 | 0.018 | 0.007 | 24.807 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 51 | PHE | 0 | -0.091 | -0.047 | 19.541 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 52 | MET | 0 | 0.019 | 0.023 | 19.276 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 53 | SER | 0 | -0.006 | 0.002 | 17.420 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 54 | THR | 0 | -0.144 | -0.095 | 15.282 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 55 | ALA | 0 | 0.024 | 0.014 | 12.019 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 56 | SER | 0 | -0.018 | -0.011 | 13.797 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 57 | CYS | 0 | -0.079 | -0.044 | 13.525 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 58 | ASN | 0 | -0.012 | 0.010 | 9.427 | 0.678 | 0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 59 | SER | 0 | -0.015 | -0.049 | 11.331 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 60 | ALA | 0 | 0.002 | 0.002 | 12.374 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 61 | ILE | 0 | -0.098 | -0.023 | 14.290 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 62 | THR | 0 | -0.017 | -0.049 | 17.170 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 63 | TYR | 0 | -0.016 | 0.003 | 13.229 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 64 | ILE | 0 | 0.007 | -0.009 | 16.517 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 65 | ASP | -1 | -0.839 | -0.905 | 16.762 | 2.658 | 2.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 66 | GLY | 0 | 0.016 | 0.006 | 18.638 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 67 | ASP | -1 | -0.918 | -0.956 | 20.944 | 1.324 | 1.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 68 | LYS | 1 | 0.794 | 0.892 | 15.663 | -2.733 | -2.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 69 | GLY | 0 | 0.020 | 0.034 | 22.051 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 70 | GLU | -1 | -0.954 | -0.993 | 17.319 | 2.528 | 2.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 71 | LEU | 0 | 0.027 | -0.005 | 20.741 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 72 | LEU | 0 | -0.032 | -0.011 | 17.560 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 73 | TYR | 0 | -0.014 | -0.018 | 19.505 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 74 | ARG | 1 | 0.811 | 0.887 | 17.392 | -2.031 | -2.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 75 | GLY | 0 | 0.026 | 0.024 | 17.647 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 76 | TYR | 0 | -0.008 | -0.005 | 18.212 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 77 | PRO | 0 | 0.006 | -0.004 | 21.962 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 78 | ILE | 0 | 0.013 | 0.002 | 23.313 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 79 | ASP | -1 | -0.809 | -0.894 | 25.791 | 1.052 | 1.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 80 | ASN | 0 | 0.033 | 0.005 | 26.336 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 81 | LEU | 0 | -0.032 | -0.007 | 25.278 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 82 | ALA | 0 | 0.001 | -0.006 | 28.009 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 83 | GLN | 0 | -0.045 | -0.019 | 31.096 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 84 | ASN | 0 | -0.098 | -0.058 | 30.155 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 85 | ALA | 0 | -0.010 | 0.011 | 29.953 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 86 | ASP | -1 | -0.778 | -0.872 | 32.031 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 87 | PHE | 0 | 0.040 | 0.006 | 30.828 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 88 | LEU | 0 | -0.044 | -0.023 | 31.498 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 89 | GLU | -1 | -0.803 | -0.893 | 30.396 | 0.776 | 0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 90 | SER | 0 | 0.020 | 0.005 | 27.617 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 91 | CYS | 0 | -0.081 | -0.039 | 26.882 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 92 | TYR | 0 | -0.034 | -0.015 | 27.072 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 93 | LEU | 0 | 0.014 | 0.022 | 22.658 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 94 | LEU | 0 | 0.010 | 0.000 | 22.320 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 95 | LEU | 0 | -0.071 | -0.038 | 22.482 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 96 | LYS | 1 | 0.789 | 0.880 | 23.089 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 97 | GLY | 0 | -0.018 | 0.002 | 20.320 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 98 | GLU | -1 | -0.873 | -0.946 | 20.811 | 1.668 | 1.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 99 | LEU | 0 | 0.027 | 0.006 | 23.409 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 100 | PRO | 0 | -0.068 | -0.011 | 26.822 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 101 | ASN | 0 | 0.071 | 0.026 | 29.883 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 102 | ALA | 0 | 0.055 | 0.006 | 32.391 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 103 | ALA | 0 | -0.030 | -0.011 | 35.647 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 104 | GLN | 0 | 0.068 | 0.032 | 28.741 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 105 | LYS | 1 | 0.830 | 0.900 | 33.402 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 106 | LYS | 1 | 0.930 | 0.966 | 34.599 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 107 | GLU | -1 | -0.943 | -0.971 | 33.925 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 108 | PHE | 0 | 0.032 | 0.016 | 30.901 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 109 | VAL | 0 | 0.058 | 0.025 | 34.686 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 110 | ALA | 0 | -0.014 | 0.010 | 37.416 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 111 | THR | 0 | -0.070 | -0.056 | 35.552 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 112 | VAL | 0 | 0.057 | 0.025 | 34.866 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 113 | THR | 0 | -0.016 | -0.015 | 37.630 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 114 | LYS | 1 | 0.872 | 0.959 | 38.345 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 115 | HIS | 0 | -0.025 | -0.013 | 38.798 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 116 | THR | 0 | -0.003 | 0.004 | 41.022 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 117 | MET | 0 | -0.007 | 0.015 | 42.289 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 118 | VAL | 0 | 0.041 | 0.024 | 43.296 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 119 | HIS | 0 | 0.051 | 0.030 | 45.391 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 120 | GLU | -1 | -0.851 | -0.921 | 47.627 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 121 | GLN | 0 | 0.008 | -0.006 | 49.782 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 122 | MET | 0 | -0.042 | -0.009 | 42.041 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 123 | GLN | 0 | 0.004 | -0.019 | 48.103 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 124 | PHE | 0 | -0.045 | -0.035 | 50.345 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 125 | PHE | 0 | -0.002 | 0.005 | 45.623 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 126 | PHE | 0 | 0.034 | 0.000 | 44.632 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 127 | ARG | 1 | 0.913 | 0.959 | 50.210 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 128 | GLY | 0 | -0.007 | 0.014 | 52.524 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 129 | PHE | 0 | -0.018 | 0.004 | 45.873 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 130 | ARG | 1 | 0.829 | 0.875 | 51.699 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 131 | ARG | 1 | 0.901 | 0.931 | 52.560 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 132 | ASP | -1 | -0.772 | -0.833 | 53.764 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 133 | ALA | 0 | -0.035 | -0.004 | 48.800 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 134 | HIS | 0 | 0.063 | 0.025 | 45.947 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 135 | PRO | 0 | 0.057 | 0.017 | 44.842 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 136 | MET | 0 | 0.049 | 0.024 | 36.609 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 137 | ALA | 0 | -0.008 | 0.003 | 41.388 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 138 | ILE | 0 | -0.034 | -0.009 | 43.493 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 139 | LEU | 0 | 0.010 | 0.006 | 38.796 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 140 | VAL | 0 | 0.003 | 0.003 | 37.656 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 141 | ALA | 0 | 0.000 | 0.003 | 39.613 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 142 | ALA | 0 | -0.036 | -0.020 | 42.239 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 143 | VAL | 0 | -0.005 | -0.010 | 35.569 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 144 | GLY | 0 | 0.018 | 0.004 | 38.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 145 | ALA | 0 | -0.025 | -0.002 | 39.001 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 146 | LEU | 0 | 0.011 | 0.013 | 36.891 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 147 | SER | 0 | -0.010 | -0.022 | 36.446 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 148 | ALA | 0 | -0.031 | -0.009 | 39.333 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 149 | PHE | 0 | -0.041 | -0.043 | 42.755 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 150 | TYR | 0 | 0.021 | 0.013 | 39.630 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 151 | HIS | 1 | 0.892 | 0.953 | 38.136 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 152 | ASP | -1 | -0.957 | -0.958 | 38.572 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 153 | SER | 0 | -0.019 | -0.051 | 36.530 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 154 | LEU | 0 | -0.012 | -0.017 | 38.877 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 155 | ASP | -1 | -0.918 | -0.956 | 38.570 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 156 | ILE | 0 | -0.020 | -0.002 | 32.587 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 157 | ASN | 0 | -0.023 | -0.005 | 29.092 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 158 | ASP | 0 | -0.011 | -0.072 | 27.453 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 159 | PRO | 0 | 0.051 | 0.026 | 25.637 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 160 | ARG | 1 | 0.975 | 0.996 | 28.226 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 161 | HIS | -1 | -0.767 | -0.860 | 31.346 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 162 | ARG | 0 | 0.021 | 0.078 | 25.567 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 163 | GLU | -1 | -0.829 | -0.895 | 28.671 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 164 | VAL | 0 | -0.009 | -0.013 | 30.552 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 165 | SER | 0 | -0.034 | -0.036 | 31.615 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 166 | ALA | 0 | 0.020 | 0.011 | 29.254 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 167 | ILE | 0 | 0.013 | 0.007 | 31.286 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 168 | ARG | 1 | 0.828 | 0.909 | 34.254 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 169 | MET | 0 | -0.009 | 0.010 | 30.621 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 170 | ILE | 0 | 0.045 | 0.022 | 30.008 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 171 | ALA | 0 | 0.011 | 0.019 | 34.546 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 172 | LYS | 1 | 0.819 | 0.907 | 38.064 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 173 | LEU | 0 | 0.008 | 0.018 | 35.251 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 174 | PRO | 0 | 0.042 | 0.011 | 37.742 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 175 | THR | 0 | -0.010 | -0.025 | 40.663 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 176 | LEU | 0 | 0.004 | -0.012 | 40.054 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 177 | VAL | 0 | -0.017 | -0.001 | 39.351 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 178 | ALA | 0 | 0.040 | 0.018 | 42.595 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 179 | MET | 0 | -0.063 | -0.019 | 45.799 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 180 | ALA | 0 | 0.000 | 0.002 | 44.710 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 181 | TYR | 0 | 0.034 | 0.011 | 46.475 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 182 | LYS | 1 | 0.796 | 0.896 | 48.008 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 183 | TYR | 0 | -0.053 | -0.040 | 50.290 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 184 | SER | 0 | -0.023 | -0.010 | 49.804 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 185 | ILE | 0 | -0.011 | 0.002 | 51.640 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 186 | GLY | 0 | -0.026 | -0.012 | 54.128 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 187 | GLN | 0 | 0.003 | 0.012 | 54.321 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 188 | PRO | 0 | -0.023 | -0.014 | 54.642 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 189 | PHE | 0 | -0.029 | -0.019 | 50.839 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 190 | VAL | 0 | 0.001 | 0.013 | 50.621 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 191 | TYR | 0 | -0.047 | -0.027 | 49.651 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 192 | PRO | 0 | 0.015 | -0.003 | 45.834 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 193 | ARG | 1 | 0.813 | 0.902 | 47.112 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 194 | ASN | 0 | 0.003 | -0.016 | 45.795 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 195 | ASP | -1 | -0.898 | -0.944 | 45.931 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 196 | LEU | 0 | -0.031 | -0.006 | 45.743 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 197 | SER | 0 | 0.042 | 0.021 | 40.551 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 198 | TYR | 0 | -0.010 | -0.032 | 36.030 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 199 | SER | 0 | 0.047 | -0.019 | 38.197 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 200 | ALA | 0 | 0.026 | 0.021 | 40.789 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 201 | ASN | 0 | 0.014 | 0.000 | 43.029 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 202 | PHE | 0 | 0.023 | 0.006 | 41.522 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 203 | MET | 0 | 0.026 | 0.023 | 43.651 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 204 | ARG | 1 | 0.863 | 0.922 | 45.942 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 205 | MET | 0 | -0.067 | -0.034 | 43.619 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 206 | MET | 0 | -0.006 | 0.018 | 44.943 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 207 | PHE | 0 | 0.033 | 0.000 | 46.339 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 208 | ALA | 0 | -0.023 | 0.008 | 51.010 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 209 | ASN | 0 | 0.000 | -0.012 | 53.388 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 210 | PRO | 0 | -0.008 | -0.029 | 56.644 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 211 | CYS | 0 | -0.037 | 0.002 | 59.544 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 212 | GLU | -1 | -0.863 | -0.920 | 58.361 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 213 | GLU | -1 | -0.771 | -0.847 | 55.260 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 214 | TYR | 0 | 0.015 | -0.005 | 49.062 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 215 | LYS | 1 | 0.845 | 0.913 | 53.793 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 216 | VAL | 0 | -0.006 | -0.003 | 47.658 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 217 | ASN | 0 | -0.003 | -0.022 | 48.496 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 218 | ASP | -1 | -0.831 | -0.917 | 44.453 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 219 | VAL | 0 | 0.060 | 0.050 | 44.075 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 220 | LEU | 0 | 0.014 | 0.003 | 43.411 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 221 | VAL | 0 | -0.066 | -0.025 | 41.861 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 222 | ARG | 1 | 0.761 | 0.825 | 39.626 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 223 | ALA | 0 | 0.037 | 0.029 | 38.518 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 224 | LEU | 0 | -0.006 | 0.000 | 38.445 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 225 | ASP | -1 | -0.806 | -0.889 | 35.891 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 226 | ARG | 1 | 0.904 | 0.962 | 33.923 | -0.646 | -0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 227 | ILE | 0 | 0.061 | 0.032 | 33.265 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 228 | LEU | 0 | -0.049 | -0.019 | 33.030 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 229 | ILE | 0 | 0.032 | 0.012 | 29.051 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 230 | LEU | 0 | 0.002 | 0.014 | 28.622 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 231 | HIS | 1 | 0.802 | 0.907 | 28.762 | -0.766 | -0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 232 | ALA | 0 | 0.021 | 0.032 | 27.246 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 233 | ASP | -1 | -0.793 | -0.902 | 21.424 | 1.532 | 1.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 234 | HIS | 0 | -0.033 | -0.023 | 22.604 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 235 | GLU | -1 | -0.830 | -0.891 | 17.125 | 2.326 | 2.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 236 | GLN | 0 | -0.054 | -0.041 | 16.657 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 237 | ASN | 0 | 0.041 | 0.016 | 19.591 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 238 | ALA | 0 | 0.056 | 0.024 | 23.170 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 239 | SER | 0 | 0.032 | 0.019 | 25.974 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 240 | THR | 0 | 0.003 | 0.001 | 21.617 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 241 | SER | 0 | 0.021 | 0.004 | 21.937 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 242 | THR | 0 | -0.039 | -0.026 | 23.128 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 243 | VAL | 0 | -0.039 | -0.007 | 25.150 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 244 | ARG | 1 | 0.876 | 0.915 | 16.711 | -1.795 | -1.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 245 | LEU | 0 | -0.005 | 0.007 | 23.049 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 246 | ALA | 0 | 0.023 | 0.021 | 24.317 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 247 | GLY | 0 | 0.044 | 0.003 | 25.576 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 248 | SER | 0 | 0.006 | -0.003 | 22.240 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 249 | SER | 0 | -0.124 | -0.079 | 23.980 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 250 | GLY | 0 | 0.028 | 0.016 | 26.640 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 251 | ALA | 0 | -0.051 | -0.012 | 28.113 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 252 | ASN | 0 | 0.060 | 0.012 | 29.161 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 253 | PRO | 0 | 0.094 | 0.051 | 28.855 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 254 | PHE | 0 | -0.008 | -0.014 | 30.307 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 255 | ALA | 0 | 0.015 | 0.004 | 33.322 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 256 | CYS | 0 | -0.076 | -0.001 | 28.142 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 257 | ILE | 0 | 0.037 | 0.008 | 28.340 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 258 | ALA | 0 | -0.022 | -0.005 | 31.351 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 259 | ALA | 0 | 0.010 | 0.002 | 30.917 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 260 | GLY | 0 | 0.010 | 0.004 | 29.766 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 261 | ILE | 0 | -0.002 | -0.013 | 30.523 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 262 | ALA | 0 | -0.034 | -0.017 | 33.811 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 263 | CYS | 0 | -0.078 | -0.028 | 29.359 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 264 | LEU | 0 | -0.039 | -0.020 | 29.934 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 265 | TRP | 0 | -0.008 | -0.009 | 32.749 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 266 | GLY | 0 | 0.055 | 0.034 | 34.900 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 267 | PRO | 0 | -0.028 | -0.044 | 35.809 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 268 | ALA | 0 | -0.035 | 0.001 | 38.975 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 269 | HIS | 0 | -0.046 | -0.008 | 38.893 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 270 | GLY | 0 | 0.044 | 0.032 | 39.668 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 271 | GLY | 0 | -0.014 | -0.009 | 36.914 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 272 | ALA | 0 | 0.004 | -0.003 | 33.659 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 273 | ASN | 0 | 0.005 | -0.007 | 35.720 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 274 | GLU | -1 | -0.888 | -0.948 | 38.059 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 275 | ALA | 0 | -0.026 | -0.006 | 38.667 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 276 | ALA | 0 | 0.034 | 0.024 | 39.202 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 277 | LEU | 0 | 0.008 | 0.007 | 41.155 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 278 | ASN | 0 | -0.032 | -0.041 | 43.959 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 279 | MET | 0 | -0.013 | 0.001 | 41.698 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 280 | LEU | 0 | 0.014 | 0.008 | 43.615 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 281 | GLU | -1 | -0.868 | -0.933 | 47.331 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 282 | GLN | 0 | -0.143 | -0.063 | 49.038 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 283 | ILE | 0 | -0.039 | -0.020 | 48.558 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 284 | GLY | 0 | 0.013 | 0.020 | 52.329 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 285 | THR | 0 | 0.029 | -0.008 | 53.561 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 286 | PRO | 0 | -0.046 | -0.017 | 53.942 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 287 | ASP | -1 | -0.750 | -0.885 | 49.919 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 288 | ASN | 0 | -0.039 | -0.030 | 51.622 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 289 | ILE | 0 | 0.010 | -0.008 | 53.277 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 290 | PRO | 0 | -0.021 | -0.019 | 49.622 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 291 | GLU | -1 | -0.822 | -0.890 | 48.557 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 292 | PHE | 0 | -0.093 | -0.043 | 49.323 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 293 | ILE | 0 | -0.105 | -0.047 | 49.192 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 294 | LYS | -1 | -0.928 | -0.949 | 41.588 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 316 | TYR | 0 | -0.018 | -0.023 | 26.849 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 317 | ASP | -1 | -0.795 | -0.893 | 26.838 | 1.115 | 1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 318 | PRO | 0 | 0.007 | 0.003 | 25.131 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 319 | ARG | 1 | 0.781 | 0.863 | 27.409 | -1.101 | -1.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 320 | ALA | 0 | -0.007 | 0.009 | 30.539 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 321 | LYS | 1 | 0.957 | 0.976 | 30.598 | -0.944 | -0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 322 | LEU | 0 | -0.030 | 0.000 | 31.573 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 323 | MET | 0 | -0.024 | -0.003 | 34.203 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 324 | ARG | 0 | 0.093 | 0.075 | 36.577 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 325 | GLU | -1 | -0.919 | -0.970 | 37.066 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 326 | THR | 0 | -0.071 | -0.051 | 37.881 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 327 | CYS | -1 | -0.894 | -0.944 | 40.429 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 328 | TYR | 0 | 0.010 | -0.016 | 42.526 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 329 | GLU | -1 | -0.822 | -0.877 | 42.643 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 330 | VAL | 0 | -0.024 | -0.029 | 43.368 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 331 | LEU | 0 | 0.019 | 0.002 | 45.927 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 332 | ASN | 0 | -0.061 | -0.030 | 47.628 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 333 | GLU | -1 | -0.893 | -0.919 | 48.739 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 334 | LEU | 0 | -0.083 | -0.048 | 48.680 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 335 | GLY | 0 | -0.007 | 0.004 | 51.943 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 336 | LEU | 0 | -0.045 | -0.024 | 49.598 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 337 | HIS | 0 | -0.042 | -0.029 | 52.277 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 338 | ASP | -1 | -0.959 | -0.978 | 53.423 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 339 | ASP | -1 | -0.873 | -0.923 | 52.920 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 340 | PRO | 0 | -0.021 | -0.022 | 53.789 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 341 | LEU | 0 | -0.010 | 0.001 | 46.709 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 342 | PHE | 0 | -0.007 | -0.006 | 49.231 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 343 | LYS | 0 | -0.034 | -0.013 | 47.887 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 344 | LEU | 0 | -0.019 | -0.008 | 43.336 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 345 | ALA | 0 | -0.006 | -0.012 | 45.719 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 346 | MET | 0 | -0.020 | 0.012 | 47.241 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 347 | GLN | 0 | 0.014 | 0.001 | 43.981 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 348 | LEU | 0 | -0.096 | -0.052 | 41.012 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 349 | GLU | -1 | -1.022 | -1.014 | 42.792 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 350 | LYS | 0 | -0.177 | -0.064 | 44.198 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 363 | LEU | 0 | -0.037 | -0.033 | 35.988 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 364 | TYR | -1 | -0.835 | -0.903 | 34.207 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 365 | PRO | 0 | 0.039 | 0.034 | 35.496 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 366 | ASN | 0 | 0.036 | 0.005 | 32.630 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 367 | VAL | 0 | 0.011 | -0.006 | 30.693 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 368 | ASP | -1 | -0.890 | -0.944 | 32.823 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 369 | PHE | 0 | 0.030 | 0.015 | 35.439 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 370 | TYR | 0 | 0.114 | 0.047 | 36.300 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 371 | SER | 0 | -0.056 | -0.044 | 35.509 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 372 | GLY | 0 | -0.013 | -0.011 | 38.005 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 373 | ILE | 0 | 0.046 | 0.038 | 40.652 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 374 | VAL | 0 | 0.048 | 0.025 | 40.383 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 375 | GLN | 0 | -0.038 | -0.023 | 38.255 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 376 | ARG | 1 | 0.832 | 0.909 | 42.676 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 377 | ALA | 0 | 0.037 | 0.024 | 45.672 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 378 | LEU | 0 | -0.082 | -0.041 | 42.066 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 379 | GLY | 0 | 0.030 | 0.018 | 46.303 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 380 | ILE | 0 | -0.076 | -0.035 | 42.390 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 381 | PRO | 0 | 0.002 | -0.007 | 46.099 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 382 | THR | 0 | 0.130 | 0.071 | 43.921 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 383 | SER | 0 | -0.004 | -0.001 | 43.062 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 384 | MET | 0 | -0.031 | -0.022 | 42.877 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 385 | PHE | 0 | 0.014 | 0.010 | 39.471 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 386 | THR | 0 | 0.041 | 0.011 | 36.049 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 387 | CYS | 0 | -0.028 | 0.001 | 36.653 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 388 | ILE | 0 | 0.009 | 0.007 | 36.849 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 389 | PHE | 0 | 0.009 | 0.008 | 29.929 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 390 | ALA | 0 | 0.036 | 0.004 | 32.614 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 391 | MET | 0 | -0.053 | -0.002 | 33.134 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 392 | ALA | 0 | 0.002 | 0.015 | 31.557 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 393 | ARG | 1 | 0.861 | 0.940 | 26.144 | -0.988 | -0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 394 | THR | 0 | -0.024 | -0.026 | 28.332 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 395 | VAL | 0 | 0.005 | -0.006 | 27.299 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 396 | GLY | 0 | 0.070 | 0.050 | 24.649 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 397 | TRP | 0 | -0.038 | -0.033 | 24.206 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 398 | ILE | 0 | -0.011 | -0.011 | 25.333 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 399 | ALA | 0 | 0.013 | 0.016 | 22.173 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 400 | GLN | 0 | 0.062 | 0.030 | 19.035 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 401 | TRP | 0 | -0.032 | -0.023 | 20.863 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 402 | ASN | 0 | 0.018 | -0.013 | 22.336 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 403 | GLU | -1 | -0.736 | -0.829 | 15.803 | 2.439 | 2.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 404 | MET | 0 | -0.080 | -0.007 | 17.590 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 405 | ILE | 0 | -0.024 | -0.034 | 19.151 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 406 | ALA | 0 | -0.049 | -0.021 | 18.432 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 407 | ASP | -1 | -0.848 | -0.905 | 13.758 | 1.398 | 1.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 408 | PRO | 0 | -0.011 | -0.009 | 12.869 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 409 | GLU | -1 | -0.896 | -0.943 | 10.457 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 410 | GLN | 0 | -0.014 | 0.000 | 15.245 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 411 | LYS | 1 | 0.841 | 0.910 | 15.338 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 412 | ILE | 0 | 0.017 | 0.017 | 20.464 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 413 | GLY | 0 | 0.017 | 0.011 | 21.213 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 414 | ARG | 1 | 0.889 | 0.933 | 21.832 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 415 | PRO | 0 | 0.037 | 0.017 | 22.583 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 416 | ARG | 1 | 0.890 | 0.956 | 22.303 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 417 | GLN | 0 | 0.025 | 0.007 | 24.726 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 418 | LEU | 0 | 0.034 | 0.022 | 27.530 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 419 | PHE | 0 | -0.042 | -0.013 | 29.172 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 420 | ILE | 0 | 0.013 | 0.000 | 32.617 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 421 | GLY | 0 | 0.008 | 0.015 | 35.417 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 422 | GLU | -1 | -0.854 | -0.928 | 38.300 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 423 | THR | 0 | 0.012 | 0.008 | 40.181 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 424 | PRO | 0 | -0.025 | -0.023 | 40.252 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 425 | ARG | 1 | 0.884 | 0.943 | 43.036 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 426 | ALA | 0 | 0.007 | 0.004 | 46.745 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 427 | ALA | 0 | -0.008 | -0.002 | 49.132 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 428 | LYS | 1 | 0.987 | 0.999 | 50.796 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 429 | PRO | 0 | 0.030 | 0.018 | 54.558 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 430 | ILE | 0 | -0.005 | -0.022 | 56.459 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 431 | ASP | -1 | -0.878 | -0.940 | 58.042 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 432 | GLN | 0 | -0.058 | -0.030 | 58.684 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 433 | ARG | 0 | -0.082 | -0.022 | 53.534 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |