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: VV7Q1
Calculation Name: 2C7F-A-Xray547
Preferred Name:
Target Type:
Ligand Name: alpha-l-arabinofuranose | 1,2-ethanediol
Ligand 3-letter code: AHR | EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2C7F
Chain ID: A
UniProt ID: A3DIH0
Base Structure: X-ray
Registration Date: 2025-10-03
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 | 501 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -10790705.928264 |
|---|---|
| FMO2-HF: Nuclear repulsion | 10587790.63314 |
| FMO2-HF: Total energy | -202915.295124 |
| FMO2-MP2: Total energy | -203503.134193 |
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:LYS)
Summations of interaction energy for
fragment #1(A:2:LYS)
| 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. |
| -273.195 | -268.234 | 4.565 | -4.131 | -5.394 | -0.053 |
Interaction energy analysis for fragmet #1(A:2:LYS)
| 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 | ALA | 0 | 0.060 | 0.046 | 3.878 | -5.470 | -3.809 | -0.020 | -0.816 | -0.825 | -0.002 |
| 396 | A | 397 | PRO | 0 | -0.056 | -0.025 | 2.825 | -1.471 | -0.703 | 0.210 | -0.354 | -0.623 | -0.005 |
| 408 | A | 409 | ASP | -1 | -0.871 | -0.928 | 4.866 | -77.020 | -76.924 | -0.001 | -0.002 | -0.092 | 0.000 |
| 433 | A | 434 | GLU | 0 | -0.055 | -0.006 | 3.711 | -2.538 | -2.124 | 0.000 | -0.145 | -0.269 | -0.001 |
| 435 | A | 436 | ILE | 0 | -0.047 | -0.037 | 2.026 | -32.178 | -30.606 | 4.375 | -2.665 | -3.283 | -0.045 |
| 436 | A | 437 | VAL | 0 | -0.033 | -0.009 | 4.041 | 11.416 | 11.866 | 0.001 | -0.149 | -0.302 | 0.000 |
| 4 | A | 5 | ARG | 1 | 0.893 | 0.944 | 6.510 | 55.773 | 55.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 6 | MET | 0 | 0.032 | 0.034 | 10.155 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | THR | 0 | -0.040 | -0.018 | 13.427 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | VAL | 0 | -0.013 | -0.004 | 17.095 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | ASP | -1 | -0.793 | -0.909 | 19.705 | -23.426 | -23.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | LYS | 1 | 0.904 | 0.961 | 23.217 | 21.468 | 21.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | ASP | -1 | -0.878 | -0.932 | 26.470 | -19.909 | -19.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | TYR | 0 | -0.051 | -0.030 | 23.819 | 0.655 | 0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | LYS | 1 | 0.912 | 0.960 | 25.081 | 19.273 | 19.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | ILE | 0 | -0.050 | -0.012 | 22.847 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | ALA | 0 | -0.011 | -0.016 | 27.135 | 0.836 | 0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | GLU | -1 | -0.898 | -0.936 | 29.013 | -18.914 | -18.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | ILE | 0 | -0.048 | -0.031 | 26.163 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | ASP | -1 | -0.799 | -0.868 | 30.674 | -16.065 | -16.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | LYS | 1 | 1.000 | 0.979 | 32.430 | 15.314 | 15.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | ARG | 1 | 0.786 | 0.859 | 33.301 | 15.415 | 15.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | ILE | 0 | -0.022 | 0.004 | 27.581 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | TYR | 0 | -0.040 | -0.030 | 26.416 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | GLY | 0 | 0.085 | 0.034 | 31.243 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | SER | 0 | -0.061 | -0.046 | 32.814 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | PHE | 0 | -0.010 | -0.008 | 35.022 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | VAL | 0 | -0.012 | -0.001 | 37.758 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | GLU | -1 | -0.769 | -0.884 | 40.601 | -14.127 | -14.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | HIS | 0 | -0.046 | -0.030 | 42.518 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | LEU | 0 | -0.016 | -0.006 | 40.028 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | GLY | 0 | 0.047 | 0.019 | 43.037 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | ARG | 1 | 0.778 | 0.860 | 40.666 | 14.819 | 14.819 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | ALA | 0 | 0.043 | 0.045 | 40.908 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | VAL | 0 | 0.016 | -0.001 | 42.058 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | TYR | 0 | -0.024 | -0.050 | 45.375 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | ASP | -1 | -0.794 | -0.903 | 45.872 | -13.619 | -13.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | GLY | 0 | 0.047 | 0.036 | 42.845 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | LEU | 0 | -0.027 | -0.012 | 42.692 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | TYR | 0 | -0.008 | 0.000 | 44.256 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | GLN | 0 | -0.034 | -0.013 | 45.351 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | PRO | 0 | 0.056 | 0.033 | 49.933 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | GLY | 0 | -0.004 | 0.010 | 53.526 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | ASN | 0 | -0.049 | -0.028 | 47.929 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | SER | 0 | 0.005 | 0.005 | 50.625 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | LYS | 1 | 0.858 | 0.934 | 43.811 | 13.963 | 13.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | SER | 0 | -0.038 | -0.033 | 47.568 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | ASP | -1 | -0.810 | -0.899 | 49.525 | -12.314 | -12.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | GLU | -1 | -0.896 | -0.961 | 51.626 | -11.487 | -11.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | ASP | -1 | -0.845 | -0.892 | 52.084 | -11.380 | -11.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | GLY | 0 | -0.008 | -0.002 | 52.232 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | PHE | 0 | -0.022 | -0.029 | 47.025 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | ARG | 1 | 0.791 | 0.859 | 43.213 | 13.940 | 13.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | LYS | 1 | 0.994 | 0.984 | 44.363 | 12.302 | 12.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | ASP | -1 | -0.790 | -0.883 | 41.352 | -14.489 | -14.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | VAL | 0 | 0.016 | 0.004 | 39.759 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | ILE | 0 | -0.014 | -0.003 | 39.735 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | GLU | -1 | -0.834 | -0.906 | 39.614 | -14.816 | -14.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | LEU | 0 | 0.009 | 0.012 | 34.644 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | VAL | 0 | 0.013 | 0.000 | 35.209 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | LYS | 1 | 0.792 | 0.891 | 36.222 | 14.316 | 14.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | GLU | -1 | -0.885 | -0.916 | 32.439 | -18.612 | -18.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | LEU | 0 | -0.038 | -0.019 | 30.332 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | ASN | 0 | -0.020 | -0.004 | 31.874 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | VAL | 0 | 0.059 | 0.037 | 33.601 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | PRO | 0 | -0.054 | -0.020 | 34.154 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | ILE | 0 | -0.012 | -0.005 | 36.485 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | ILE | 0 | -0.006 | -0.007 | 37.357 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | ARG | 1 | 0.797 | 0.896 | 38.130 | 15.789 | 15.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | TYR | 0 | 0.020 | 0.014 | 40.479 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | PRO | 0 | 0.025 | 0.015 | 43.739 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | GLY | 0 | 0.005 | -0.019 | 42.871 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | GLY | 0 | 0.021 | 0.026 | 41.040 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | ASN | 0 | -0.020 | -0.027 | 40.977 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | PHE | 0 | 0.011 | 0.006 | 44.105 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | VAL | 0 | -0.024 | -0.012 | 45.588 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | SER | 0 | -0.004 | -0.015 | 46.403 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | ASN | 0 | -0.021 | -0.011 | 48.994 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | TYR | 0 | 0.028 | 0.040 | 50.302 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | PHE | 0 | -0.026 | -0.030 | 52.299 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | TRP | 0 | 0.038 | 0.026 | 53.562 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | GLU | -1 | -0.786 | -0.865 | 54.992 | -10.616 | -10.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | ASP | -1 | -0.807 | -0.896 | 56.652 | -10.499 | -10.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | GLY | 0 | -0.012 | -0.007 | 54.825 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | VAL | 0 | -0.061 | -0.021 | 55.556 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | GLY | 0 | -0.011 | -0.008 | 58.200 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | PRO | 0 | 0.014 | 0.000 | 60.639 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | VAL | 0 | 0.016 | 0.010 | 58.483 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | GLU | -1 | -0.939 | -0.986 | 61.029 | -9.730 | -9.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | ASP | -1 | -0.920 | -0.955 | 64.023 | -9.349 | -9.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | ARG | 1 | 0.725 | 0.854 | 55.555 | 10.845 | 10.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | PRO | 0 | -0.035 | 0.006 | 59.741 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | ARG | 1 | 0.956 | 0.974 | 57.470 | 10.415 | 10.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | ARG | 1 | 0.828 | 0.903 | 55.029 | 10.790 | 10.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | LEU | 0 | -0.006 | -0.003 | 54.691 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | ASP | -1 | -0.786 | -0.900 | 47.917 | -12.759 | -12.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | LEU | 0 | -0.018 | -0.027 | 50.585 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | ALA | 0 | -0.038 | 0.005 | 45.444 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | TRP | 0 | 0.002 | -0.035 | 39.730 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | LYS | 1 | 0.869 | 0.939 | 46.302 | 12.681 | 12.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | SER | 0 | 0.029 | 0.022 | 47.900 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | ILE | 0 | -0.065 | -0.037 | 50.449 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | GLU | -1 | -0.704 | -0.823 | 50.192 | -12.344 | -12.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | PRO | 0 | -0.072 | -0.052 | 51.867 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | ASN | 0 | 0.003 | -0.012 | 53.600 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | GLN | 0 | -0.002 | 0.002 | 53.930 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | VAL | 0 | -0.026 | 0.001 | 48.677 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | GLY | 0 | 0.063 | 0.020 | 51.423 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | ILE | 0 | -0.006 | -0.010 | 50.366 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | ASN | 0 | 0.047 | 0.029 | 50.692 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | GLU | -1 | -0.800 | -0.871 | 51.702 | -11.396 | -11.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | PHE | 0 | 0.062 | 0.015 | 42.473 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | ALA | 0 | 0.046 | 0.030 | 47.033 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | LYS | 1 | 0.824 | 0.908 | 48.275 | 11.228 | 11.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | TRP | 0 | 0.024 | 0.017 | 40.359 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | CYS | 0 | -0.023 | -0.016 | 43.750 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | LYS | 1 | 0.939 | 0.965 | 44.117 | 12.274 | 12.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | LYS | 1 | 0.796 | 0.890 | 45.797 | 12.134 | 12.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | VAL | 0 | -0.031 | -0.010 | 40.423 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | ASN | 0 | -0.081 | -0.034 | 40.497 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | ALA | 0 | 0.021 | 0.025 | 39.998 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | GLU | -1 | -0.874 | -0.922 | 41.287 | -13.359 | -13.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | ILE | 0 | 0.007 | -0.006 | 41.913 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | MET | 0 | -0.022 | 0.001 | 37.819 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | MET | 0 | 0.015 | 0.010 | 42.873 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | ALA | 0 | -0.010 | 0.009 | 44.152 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | VAL | 0 | -0.004 | -0.003 | 46.102 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | ASN | 0 | -0.009 | -0.018 | 48.782 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | LEU | 0 | 0.005 | 0.005 | 49.005 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | GLY | 0 | 0.000 | 0.007 | 50.386 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | THR | 0 | -0.055 | -0.063 | 50.892 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | ARG | 1 | 0.680 | 0.820 | 53.943 | 10.993 | 10.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | GLY | 0 | 0.049 | 0.013 | 54.544 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | ILE | 0 | 0.025 | 0.014 | 55.510 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | SER | 0 | 0.044 | 0.018 | 56.533 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | ASP | -1 | -0.836 | -0.905 | 56.123 | -10.516 | -10.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | ALA | 0 | 0.043 | 0.015 | 52.819 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | CYS | 0 | -0.049 | -0.018 | 54.391 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | ASN | 0 | -0.010 | -0.013 | 57.059 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | LEU | 0 | 0.021 | 0.020 | 51.490 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | LEU | 0 | 0.058 | 0.035 | 51.950 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | GLU | -1 | -0.793 | -0.869 | 54.602 | -9.960 | -9.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | TYR | 0 | -0.022 | -0.032 | 55.746 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | CYS | 0 | -0.089 | -0.029 | 52.397 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | ASN | 0 | 0.002 | -0.034 | 50.547 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | HIS | 0 | 0.014 | 0.031 | 54.823 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | PRO | 0 | 0.008 | -0.006 | 58.571 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | GLY | 0 | 0.041 | 0.011 | 60.223 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | GLY | 0 | -0.050 | -0.018 | 63.663 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | SER | 0 | -0.038 | -0.039 | 63.092 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | LYS | 1 | 0.924 | 0.968 | 65.064 | 9.406 | 9.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | TYR | 0 | 0.015 | -0.015 | 60.390 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | SER | 0 | 0.021 | 0.014 | 60.597 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | ASP | -1 | -0.799 | -0.906 | 61.626 | -9.462 | -9.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | MET | 0 | -0.123 | -0.048 | 62.385 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | ARG | 1 | 0.800 | 0.887 | 56.492 | 10.637 | 10.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | ILE | 0 | -0.033 | -0.008 | 60.381 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | LYS | 1 | 0.903 | 0.947 | 62.709 | 9.329 | 9.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | HIS | 0 | 0.007 | 0.023 | 60.225 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | GLY | 0 | 0.013 | 0.016 | 60.422 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | VAL | 0 | -0.039 | -0.013 | 55.438 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | LYS | 1 | 0.916 | 0.969 | 58.666 | 10.011 | 10.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | GLU | -1 | -0.866 | -0.947 | 56.334 | -10.464 | -10.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | PRO | 0 | -0.023 | 0.004 | 55.223 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | HIS | 0 | -0.035 | -0.036 | 50.854 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | ASN | 0 | -0.052 | -0.022 | 50.293 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | ILE | 0 | 0.013 | 0.006 | 46.494 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | LYS | 1 | 0.899 | 0.933 | 44.683 | 13.594 | 13.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | VAL | 0 | 0.006 | 0.012 | 40.897 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | TRP | 0 | 0.005 | -0.015 | 44.186 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | CYS | 0 | -0.018 | 0.004 | 40.993 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | LEU | 0 | 0.025 | 0.011 | 44.140 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | GLY | 0 | 0.032 | 0.027 | 46.357 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | ASN | 0 | 0.044 | 0.005 | 40.877 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | ALA | 0 | 0.026 | 0.013 | 39.749 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | MET | 0 | -0.023 | -0.004 | 41.897 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | ASP | -1 | -0.707 | -0.810 | 39.986 | -14.715 | -14.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | GLY | 0 | 0.029 | 0.008 | 42.254 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | PRO | 0 | -0.033 | -0.017 | 42.722 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | TRP | 0 | 0.000 | 0.005 | 39.111 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | GLN | 0 | -0.033 | 0.005 | 44.177 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | VAL | 0 | -0.005 | -0.006 | 46.322 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | GLY | 0 | 0.043 | 0.002 | 49.089 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | HIS | 0 | -0.082 | -0.037 | 46.238 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | LYS | 1 | 0.840 | 0.934 | 47.755 | 12.262 | 12.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | THR | 0 | 0.007 | -0.021 | 47.424 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | MET | 0 | 0.014 | 0.000 | 44.978 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | ASP | -1 | -0.834 | -0.896 | 46.762 | -12.270 | -12.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | GLU | -1 | -0.860 | -0.902 | 50.136 | -11.554 | -11.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | TYR | 0 | -0.049 | -0.032 | 44.034 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | GLY | 0 | 0.051 | 0.019 | 47.719 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | ARG | 1 | 0.795 | 0.871 | 48.527 | 11.285 | 11.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | ILE | 0 | -0.008 | 0.000 | 50.718 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | ALA | 0 | 0.019 | 0.021 | 47.444 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | GLU | -1 | -0.799 | -0.885 | 49.537 | -11.526 | -11.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | GLU | -1 | -0.794 | -0.853 | 51.256 | -10.828 | -10.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | THR | 0 | -0.043 | -0.038 | 51.348 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | ALA | 0 | 0.007 | -0.001 | 49.163 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | ARG | 1 | 0.739 | 0.834 | 51.094 | 11.143 | 11.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | ALA | 0 | 0.009 | -0.001 | 54.235 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | MET | 0 | 0.001 | 0.000 | 49.896 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | LYS | 1 | 0.816 | 0.893 | 46.915 | 12.875 | 12.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | MET | 0 | -0.076 | -0.035 | 53.637 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | ILE | 0 | -0.061 | -0.014 | 56.489 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | ASP | -1 | -0.767 | -0.862 | 52.689 | -11.677 | -11.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | PRO | 0 | -0.025 | -0.022 | 52.771 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | SER | 0 | -0.119 | -0.074 | 50.419 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | ILE | 0 | -0.043 | -0.002 | 47.778 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | GLU | -1 | -0.781 | -0.862 | 41.585 | -14.673 | -14.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | LEU | 0 | -0.040 | -0.021 | 44.878 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | VAL | 0 | 0.018 | -0.004 | 39.613 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | ALA | 0 | 0.026 | 0.019 | 42.268 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | CYS | 0 | 0.001 | -0.001 | 40.485 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | GLY | 0 | 0.046 | 0.025 | 37.676 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | SER | 0 | -0.059 | -0.056 | 36.626 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | SER | 0 | -0.089 | -0.097 | 36.689 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | SER | 0 | -0.046 | -0.025 | 32.603 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | LYS | 1 | 0.917 | 0.960 | 26.574 | 21.739 | 21.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | ASP | -1 | -0.907 | -0.948 | 30.798 | -19.195 | -19.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | MET | 0 | -0.055 | -0.012 | 33.585 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | PRO | 0 | -0.007 | -0.018 | 37.325 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | THR | 0 | 0.010 | 0.012 | 39.106 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | PHE | 0 | -0.030 | 0.020 | 32.214 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | PRO | 0 | -0.015 | -0.002 | 35.298 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 223 | GLN | 0 | 0.029 | -0.015 | 37.270 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | TRP | 0 | 0.016 | -0.001 | 40.393 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | GLU | -1 | -0.749 | -0.867 | 36.696 | -15.732 | -15.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | ALA | 0 | -0.013 | -0.008 | 40.171 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | THR | 0 | -0.009 | -0.022 | 41.699 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | VAL | 0 | -0.004 | -0.009 | 43.164 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | LEU | 0 | -0.004 | 0.003 | 39.724 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | ASP | -1 | -0.832 | -0.907 | 44.250 | -12.541 | -12.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | TYR | 0 | -0.092 | -0.041 | 46.841 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | ALA | 0 | 0.034 | 0.010 | 46.627 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | TYR | 0 | -0.058 | -0.045 | 41.855 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | ASP | -1 | -0.914 | -0.966 | 46.062 | -12.594 | -12.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | TYR | 0 | -0.018 | -0.012 | 48.711 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | VAL | 0 | 0.009 | 0.013 | 43.875 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | ASP | -1 | -0.810 | -0.901 | 42.589 | -13.431 | -13.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | TYR | 0 | -0.054 | -0.063 | 37.323 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | ILE | 0 | -0.004 | 0.010 | 36.326 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | SER | 0 | -0.053 | -0.046 | 36.701 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | LEU | 0 | -0.018 | -0.004 | 30.719 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | HIS | 1 | 0.796 | 0.903 | 33.264 | 16.409 | 16.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | GLN | 0 | 0.017 | 0.001 | 27.164 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | TYR | 0 | -0.019 | -0.028 | 28.943 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | TYR | 0 | 0.039 | 0.012 | 23.875 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | GLY | 0 | 0.029 | -0.016 | 25.868 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | ASN | 0 | -0.016 | -0.026 | 21.235 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 248 | LYS | 1 | 0.934 | 0.959 | 24.854 | 18.707 | 18.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | GLU | -1 | -0.827 | -0.887 | 24.270 | -23.054 | -23.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 250 | ASN | 0 | -0.031 | -0.018 | 23.863 | -0.852 | -0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | ASP | -1 | -0.751 | -0.838 | 18.295 | -31.520 | -31.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | THR | 0 | -0.059 | -0.072 | 16.409 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | ALA | 0 | -0.030 | -0.013 | 14.086 | -1.120 | -1.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | ASP | -1 | -0.757 | -0.843 | 15.488 | -29.047 | -29.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | PHE | 0 | -0.043 | -0.013 | 18.131 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | LEU | 0 | -0.017 | -0.014 | 14.489 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | ALA | 0 | 0.043 | 0.025 | 15.708 | -1.497 | -1.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | LYS | 1 | 0.862 | 0.943 | 16.873 | 25.163 | 25.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | SER | 0 | -0.014 | -0.005 | 17.262 | 0.862 | 0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | ASP | -1 | -0.788 | -0.881 | 16.175 | -32.686 | -32.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | ASP | -1 | -0.803 | -0.887 | 19.550 | -24.483 | -24.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | LEU | 0 | -0.054 | -0.020 | 22.486 | 1.265 | 1.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | ASP | -1 | -0.738 | -0.836 | 21.029 | -24.976 | -24.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 264 | ASP | -1 | -0.865 | -0.928 | 23.127 | -23.461 | -23.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | PHE | 0 | -0.083 | -0.019 | 25.222 | 0.967 | 0.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | ILE | 0 | 0.039 | 0.007 | 25.174 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | ARG | 1 | 0.827 | 0.889 | 21.792 | 25.359 | 25.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | SER | 0 | -0.019 | -0.013 | 28.353 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | VAL | 0 | 0.025 | 0.021 | 31.045 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | ILE | 0 | 0.022 | 0.018 | 29.030 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | ALA | 0 | 0.024 | 0.013 | 32.241 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | THR | 0 | -0.056 | -0.037 | 33.981 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | CYS | 0 | -0.046 | -0.024 | 36.053 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | ASP | -1 | -0.810 | -0.882 | 34.872 | -16.433 | -16.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | TYR | 0 | -0.019 | -0.006 | 38.022 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | ILE | 0 | -0.010 | -0.002 | 39.907 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | LYS | 1 | 0.832 | 0.921 | 39.689 | 15.304 | 15.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | ALA | 0 | 0.000 | -0.005 | 41.577 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | LYS | 1 | 0.784 | 0.878 | 43.413 | 13.139 | 13.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | LYS | 1 | 0.859 | 0.922 | 45.739 | 12.828 | 12.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | ARG | 1 | 0.843 | 0.926 | 46.268 | 12.966 | 12.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | SER | 0 | 0.018 | 0.025 | 45.001 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | LYS | 1 | 0.957 | 0.955 | 44.261 | 12.515 | 12.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | LYS | 1 | 0.862 | 0.958 | 43.040 | 13.151 | 13.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | ASP | -1 | -0.824 | -0.878 | 37.984 | -15.649 | -15.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | ILE | 0 | -0.029 | 0.001 | 38.308 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | TYR | 0 | -0.001 | 0.007 | 35.026 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | LEU | 0 | 0.011 | -0.008 | 31.258 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | SER | 0 | 0.029 | 0.011 | 34.258 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | PHE | 0 | 0.007 | -0.006 | 28.523 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | ASP | -1 | -0.792 | -0.906 | 32.508 | -16.231 | -16.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | GLU | -1 | -0.785 | -0.866 | 33.772 | -15.686 | -15.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | TRP | 0 | 0.043 | 0.015 | 25.403 | -0.701 | -0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | ASN | 0 | 0.011 | 0.014 | 27.771 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | VAL | 0 | -0.029 | -0.013 | 23.922 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 296 | TRP | 0 | -0.019 | -0.001 | 27.098 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | TYR | 0 | -0.137 | -0.096 | 24.679 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | HIS | 1 | 0.792 | 0.878 | 26.804 | 21.460 | 21.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | SER | 0 | 0.044 | 0.007 | 31.708 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | ASN | 0 | -0.005 | 0.000 | 32.907 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | ASN | 0 | 0.001 | -0.011 | 36.134 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | GLU | -1 | -0.874 | -0.919 | 38.250 | -14.376 | -14.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | ASP | -1 | -0.804 | -0.907 | 38.071 | -15.261 | -15.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | ALA | 0 | -0.050 | -0.035 | 40.540 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | ASN | 0 | -0.043 | -0.009 | 42.372 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | ILE | 0 | -0.018 | -0.018 | 42.459 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | MET | 0 | -0.090 | -0.030 | 44.776 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | GLN | 0 | -0.045 | -0.019 | 46.271 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 309 | ASN | 0 | -0.004 | -0.018 | 48.413 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 310 | GLU | -1 | -0.865 | -0.915 | 49.574 | -12.199 | -12.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 311 | PRO | 0 | -0.013 | -0.011 | 50.983 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 312 | TRP | 0 | -0.040 | -0.018 | 52.122 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 313 | ARG | 1 | 0.919 | 0.963 | 47.975 | 12.779 | 12.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 314 | ILE | 0 | 0.002 | 0.000 | 51.084 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 315 | ALA | 0 | -0.037 | -0.011 | 47.195 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 316 | PRO | 0 | 0.014 | 0.022 | 45.848 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 317 | PRO | 0 | -0.009 | -0.002 | 41.891 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 318 | LEU | 0 | 0.002 | -0.003 | 41.080 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 319 | LEU | 0 | -0.007 | -0.020 | 36.654 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 320 | GLU | 0 | -0.015 | -0.036 | 35.781 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 321 | ASP | -1 | -0.758 | -0.855 | 30.478 | -19.166 | -19.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 322 | ILE | 0 | -0.003 | 0.018 | 31.055 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 323 | TYR | 0 | -0.052 | -0.054 | 26.581 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 324 | THR | 0 | -0.028 | -0.041 | 23.799 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 325 | PHE | 0 | 0.037 | 0.032 | 16.464 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 326 | GLU | -1 | -0.741 | -0.833 | 18.817 | -28.122 | -28.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 327 | ASP | -1 | -0.693 | -0.809 | 19.834 | -23.660 | -23.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 328 | ALA | 0 | 0.007 | 0.013 | 21.455 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 329 | LEU | 0 | -0.031 | -0.005 | 15.100 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 330 | LEU | 0 | 0.005 | 0.010 | 18.188 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 331 | VAL | 0 | 0.039 | 0.012 | 19.936 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 332 | GLY | 0 | 0.014 | 0.002 | 19.293 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 333 | LEU | 0 | -0.010 | -0.007 | 14.463 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 334 | MET | 0 | -0.033 | 0.007 | 18.550 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 335 | LEU | 0 | -0.004 | 0.012 | 22.037 | 0.650 | 0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 336 | ILE | 0 | -0.002 | -0.002 | 16.187 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 337 | THR | 0 | -0.023 | -0.033 | 20.133 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 338 | LEU | 0 | 0.004 | -0.002 | 21.571 | 0.718 | 0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 339 | MET | 0 | -0.028 | -0.003 | 22.171 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 340 | LYS | 1 | 0.813 | 0.887 | 16.067 | 32.360 | 32.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 341 | HIS | 1 | 0.803 | 0.894 | 22.834 | 23.430 | 23.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 342 | ALA | 0 | 0.075 | 0.049 | 26.495 | 0.803 | 0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 343 | ASP | -1 | -0.872 | -0.933 | 28.562 | -19.667 | -19.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 344 | ARG | 1 | 0.782 | 0.854 | 30.276 | 17.841 | 17.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 345 | ILE | 0 | -0.013 | -0.001 | 27.851 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 346 | LYS | 1 | 0.830 | 0.921 | 31.394 | 17.823 | 17.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 347 | ILE | 0 | 0.018 | 0.002 | 33.888 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 348 | ALA | 0 | -0.030 | -0.013 | 30.410 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 349 | CYS | 0 | -0.094 | -0.035 | 32.409 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 350 | LEU | 0 | 0.016 | 0.026 | 28.327 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 351 | ALA | 0 | -0.015 | -0.001 | 31.443 | 0.666 | 0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 352 | GLN | 0 | 0.037 | 0.009 | 32.555 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 353 | LEU | 0 | 0.028 | 0.011 | 33.955 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 354 | ILE | 0 | -0.032 | -0.030 | 35.703 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 355 | ASN | 0 | -0.022 | -0.020 | 37.261 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 356 | VAL | 0 | -0.008 | -0.001 | 36.599 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 357 | ILE | 0 | -0.037 | -0.032 | 32.384 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 358 | ALA | 0 | 0.036 | 0.056 | 32.622 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 359 | PRO | 0 | -0.015 | -0.007 | 30.055 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 360 | ILE | 0 | 0.005 | 0.003 | 31.378 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 361 | VAL | 0 | 0.043 | 0.023 | 34.502 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 362 | THR | 0 | -0.037 | -0.023 | 36.797 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 363 | GLU | -1 | -0.869 | -0.931 | 38.147 | -16.030 | -16.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 364 | ARG | 0 | 0.070 | 0.082 | 39.636 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 365 | ASN | 0 | -0.079 | -0.038 | 44.496 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 366 | GLY | 0 | 0.078 | 0.051 | 46.781 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 367 | GLY | 0 | -0.066 | -0.018 | 43.588 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 368 | ALA | 0 | 0.002 | 0.016 | 40.399 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 369 | ALA | 0 | 0.026 | -0.007 | 39.060 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 370 | TRP | 0 | -0.042 | -0.016 | 31.498 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 371 | ARG | 1 | 0.813 | 0.890 | 30.490 | 18.847 | 18.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 372 | GLN | 0 | -0.004 | -0.012 | 29.499 | -0.757 | -0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 373 | THR | 0 | -0.043 | -0.043 | 24.261 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 374 | ILE | 0 | -0.005 | -0.004 | 24.832 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 375 | PHE | 0 | 0.009 | 0.007 | 25.960 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 376 | TYR | 0 | -0.010 | -0.039 | 24.491 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 377 | PRO | 0 | 0.005 | 0.008 | 21.411 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 378 | PHE | 0 | 0.053 | 0.025 | 23.165 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 379 | MET | 0 | -0.025 | -0.002 | 26.425 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 380 | HIS | 0 | -0.006 | -0.009 | 22.409 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 381 | ALA | 0 | 0.011 | 0.001 | 23.644 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 382 | SER | 0 | -0.001 | 0.010 | 25.078 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 383 | LYS | 1 | 0.866 | 0.944 | 28.074 | 20.818 | 20.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 384 | TYR | 0 | -0.005 | -0.026 | 24.454 | 0.736 | 0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 385 | GLY | 0 | 0.053 | 0.047 | 25.518 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 386 | ARG | 1 | 0.810 | 0.906 | 26.226 | 19.427 | 19.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 387 | GLY | 0 | 0.079 | 0.052 | 29.414 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 388 | ILE | 0 | 0.012 | 0.009 | 27.803 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 389 | VAL | 0 | -0.007 | -0.001 | 23.136 | -0.810 | -0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 390 | LEU | 0 | -0.012 | -0.006 | 22.402 | 0.666 | 0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 391 | GLN | 0 | 0.001 | -0.012 | 21.280 | -1.632 | -1.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 392 | PRO | 0 | -0.002 | 0.020 | 16.795 | -0.852 | -0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 393 | VAL | 0 | 0.002 | 0.001 | 16.726 | -1.284 | -1.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 394 | ILE | 0 | 0.004 | -0.012 | 11.447 | -1.697 | -1.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 395 | ASN | 0 | -0.059 | -0.033 | 9.360 | -2.633 | -2.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 396 | SER | 0 | 0.019 | -0.006 | 7.140 | -5.166 | -5.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 398 | LEU | 0 | 0.052 | 0.054 | 5.659 | 3.034 | 3.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 399 | HIS | 1 | 0.787 | 0.882 | 8.315 | 45.369 | 45.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 400 | ASP | -1 | -0.778 | -0.873 | 10.364 | -35.818 | -35.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 401 | THR | 0 | -0.130 | -0.113 | 13.668 | -2.114 | -2.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 402 | SER | 0 | -0.066 | -0.057 | 16.205 | 1.116 | 1.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 403 | LYS | 1 | 0.820 | 0.886 | 19.858 | 24.339 | 24.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 404 | HIS | 1 | 0.795 | 0.865 | 17.375 | 28.880 | 28.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 405 | GLU | -1 | -0.886 | -0.934 | 16.561 | -29.512 | -29.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 406 | ASP | -1 | -0.926 | -0.962 | 13.280 | -36.367 | -36.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 407 | VAL | 0 | -0.013 | 0.006 | 12.562 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 408 | THR | 0 | -0.010 | -0.022 | 9.855 | -3.395 | -3.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 410 | ILE | 0 | -0.068 | -0.036 | 7.392 | 2.024 | 2.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 411 | GLU | -1 | -0.763 | -0.850 | 8.989 | -33.276 | -33.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 412 | SER | 0 | -0.034 | -0.045 | 12.685 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 413 | VAL | 0 | 0.039 | 0.011 | 14.644 | 0.895 | 0.895 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 414 | ALA | 0 | -0.001 | 0.008 | 18.061 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 415 | ILE | 0 | -0.034 | -0.008 | 19.996 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 416 | TYR | 0 | -0.031 | -0.038 | 23.757 | -0.828 | -0.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 417 | ASN | 0 | -0.053 | -0.050 | 26.453 | 1.072 | 1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 418 | GLU | -1 | -0.825 | -0.907 | 29.625 | -18.699 | -18.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 419 | GLU | -1 | -0.967 | -0.972 | 32.152 | -16.011 | -16.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 420 | LYS | 1 | 0.847 | 0.913 | 31.304 | 19.206 | 19.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 421 | GLU | -1 | -0.914 | -0.935 | 30.716 | -18.679 | -18.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 422 | GLU | -1 | -0.860 | -0.901 | 27.000 | -21.960 | -21.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 423 | VAL | 0 | -0.024 | -0.016 | 21.511 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 424 | THR | 0 | -0.026 | -0.011 | 21.478 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 425 | ILE | 0 | -0.019 | -0.008 | 15.330 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 426 | PHE | 0 | -0.013 | 0.002 | 17.741 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 427 | ALA | 0 | 0.010 | -0.004 | 12.210 | -0.894 | -0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 428 | VAL | 0 | 0.020 | 0.005 | 12.998 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 429 | ASN | 0 | -0.028 | -0.010 | 6.429 | -1.868 | -1.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 430 | ARG | 1 | 0.802 | 0.890 | 9.651 | 38.796 | 38.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 431 | ASN | 0 | 0.054 | -0.005 | 5.665 | 5.460 | 5.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 432 | ILE | 0 | 0.038 | 0.043 | 7.574 | -4.496 | -4.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 433 | HIS | 1 | 0.839 | 0.889 | 8.650 | 50.042 | 50.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 435 | ASP | -1 | -0.750 | -0.819 | 5.630 | -60.537 | -60.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 438 | LEU | 0 | 0.046 | 0.017 | 6.234 | -6.674 | -6.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 439 | VAL | 0 | -0.036 | -0.038 | 8.644 | 2.767 | 2.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 440 | SER | 0 | 0.041 | 0.017 | 11.011 | 0.970 | 0.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 441 | ASP | 0 | -0.014 | -0.018 | 14.277 | 2.823 | 2.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 442 | VAL | 0 | 0.026 | 0.027 | 16.572 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 443 | ARG | 1 | 0.896 | 0.948 | 19.625 | 30.312 | 30.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 444 | GLY | 0 | -0.040 | -0.008 | 22.997 | 0.826 | 0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 445 | MET | 0 | -0.020 | -0.026 | 25.480 | 0.960 | 0.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 446 | LYS | 0 | -0.041 | -0.042 | 23.307 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 447 | ASP | -1 | -0.793 | -0.896 | 22.597 | -27.952 | -27.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 448 | TYR | -1 | -0.831 | -0.932 | 23.399 | -22.599 | -22.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 449 | ARG | 1 | 0.877 | 0.938 | 23.208 | 22.147 | 22.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 450 | LEU | 0 | -0.021 | -0.008 | 18.564 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 451 | LEU | 0 | -0.036 | -0.023 | 22.397 | 0.841 | 0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 452 | GLU | -1 | -0.831 | -0.907 | 22.504 | -23.239 | -23.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 453 | HIS | 1 | 0.847 | 0.929 | 13.943 | 35.811 | 35.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 454 | ILE | 0 | -0.030 | -0.002 | 19.328 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 455 | VAL | 0 | 0.001 | 0.011 | 14.987 | -0.995 | -0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 456 | LEU | 0 | -0.018 | -0.004 | 17.685 | 1.759 | 1.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 457 | GLU | -1 | -0.877 | -0.970 | 15.427 | -37.526 | -37.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 458 | HIS | 0 | -0.010 | -0.011 | 17.665 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 459 | GLN | 0 | -0.066 | -0.033 | 17.180 | -2.659 | -2.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 460 | ASP | -1 | -0.857 | -0.929 | 18.454 | -26.656 | -26.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 461 | LEU | 0 | 0.000 | -0.010 | 15.520 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 462 | LYS | 1 | 0.804 | 0.884 | 19.675 | 26.655 | 26.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 463 | ILE | 0 | 0.015 | 0.029 | 23.000 | 1.187 | 1.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 464 | ARG | 1 | 0.918 | 0.947 | 24.732 | 19.539 | 19.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 465 | ASN | 0 | -0.057 | -0.028 | 27.512 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 466 | SER | 0 | 0.030 | -0.003 | 29.786 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 467 | VAL | 0 | 0.005 | -0.004 | 33.619 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 468 | ASN | 0 | -0.069 | -0.032 | 35.523 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 469 | GLY | 0 | 0.069 | 0.059 | 32.225 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 470 | GLU | -1 | -0.873 | -0.912 | 29.129 | -19.354 | -19.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 471 | GLU | -1 | -0.823 | -0.897 | 25.807 | -23.382 | -23.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 472 | VAL | 0 | -0.080 | -0.044 | 22.343 | -1.162 | -1.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 473 | TYR | 0 | 0.017 | 0.008 | 24.314 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 474 | PRO | 0 | -0.034 | -0.018 | 22.550 | -1.155 | -1.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 475 | LYS | 1 | 0.926 | 0.973 | 20.118 | 28.116 | 28.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 476 | ASN | 0 | 0.030 | 0.019 | 20.650 | -1.947 | -1.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 477 | SER | 0 | -0.039 | -0.041 | 19.480 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 478 | ASP | -1 | -0.836 | -0.905 | 14.579 | -37.937 | -37.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 479 | LYS | 1 | 0.908 | 0.943 | 14.110 | 37.743 | 37.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 480 | SER | 0 | 0.008 | -0.006 | 14.380 | -2.591 | -2.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 481 | SER | 0 | -0.081 | -0.040 | 14.100 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 482 | PHE | 0 | 0.017 | 0.040 | 15.576 | -2.440 | -2.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 483 | ASP | -1 | -0.871 | -0.950 | 15.949 | -35.542 | -35.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 484 | ASP | -1 | -0.896 | -0.950 | 19.118 | -26.838 | -26.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 485 | GLY | 0 | 0.031 | 0.018 | 19.854 | 1.258 | 1.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 486 | ILE | 0 | -0.173 | -0.074 | 14.041 | -1.453 | -1.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 487 | LEU | 0 | 0.057 | 0.053 | 14.969 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 488 | THR | 0 | -0.069 | -0.043 | 10.757 | -5.059 | -5.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 489 | SER | 0 | 0.055 | 0.018 | 11.463 | 1.682 | 1.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 490 | MET | 0 | -0.069 | -0.041 | 7.908 | -4.643 | -4.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 491 | LEU | 0 | 0.026 | 0.020 | 7.829 | 5.008 | 5.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 492 | ARG | 1 | 0.966 | 0.992 | 8.037 | 31.512 | 31.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 493 | ARG | 1 | 0.789 | 0.843 | 8.003 | 61.815 | 61.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 494 | ALA | 0 | -0.005 | 0.000 | 9.582 | 3.383 | 3.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 495 | SER | 0 | -0.007 | 0.000 | 11.982 | 2.219 | 2.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 496 | TRP | 0 | 0.000 | 0.002 | 13.439 | -1.979 | -1.979 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 497 | ASN | 0 | -0.066 | -0.049 | 12.923 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 498 | VAL | 0 | 0.043 | 0.023 | 15.987 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 499 | ILE | 0 | -0.052 | -0.034 | 14.124 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 500 | ARG | 1 | 0.805 | 0.882 | 18.819 | 23.181 | 23.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 501 | ILE | 0 | -0.006 | -0.016 | 19.498 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 502 | GLY | -1 | -0.806 | -0.873 | 23.330 | -22.149 | -22.149 | 0.000 | 0.000 | 0.000 | 0.000 |