FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-12-18
All entries: 87239
Number of unique PDB entries: 32030
FMODB ID: Z95GN
Calculation Name: 1GK2-A-Xray549
Preferred Name:
Target Type:
Ligand Name: sulfate ion | glycerol
Ligand 3-letter code: SO4 | GOL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1GK2
Chain ID: A
UniProt ID: P21310
Base Structure: X-ray
Registration Date: 2025-10-11
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 509 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8996433.332018 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8808502.032636 |
| FMO2-HF: Total energy | -187931.299383 |
| FMO2-MP2: Total energy | -188479.373838 |
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:1:THR)
Summations of interaction energy for
fragment #1(A:1:THR)
| 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. |
| -103.17 | -100.234 | 3.853 | -2.225 | -4.562 | -0.026 |
Interaction energy analysis for fragmet #1(A:1:THR)
| 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 | 3 | LEU | 0 | -0.017 | 0.006 | 3.843 | 1.359 | 2.528 | -0.013 | -0.444 | -0.712 | -0.001 |
| 17 | A | 17 | ALA | 0 | -0.034 | -0.020 | 4.562 | -0.573 | -0.527 | -0.001 | -0.003 | -0.041 | 0.000 |
| 21 | A | 21 | ALA | 0 | 0.000 | 0.001 | 3.911 | 0.096 | 0.216 | 0.000 | -0.022 | -0.098 | 0.000 |
| 22 | A | 22 | PRO | 0 | 0.006 | 0.009 | 4.792 | -1.252 | -1.079 | -0.001 | -0.037 | -0.135 | 0.000 |
| 23 | A | 23 | VAL | 0 | -0.015 | -0.013 | 2.226 | -16.199 | -14.874 | 3.837 | -2.150 | -3.012 | -0.024 |
| 24 | A | 24 | ARG | 1 | 0.783 | 0.879 | 2.964 | 48.640 | 48.739 | 0.032 | 0.451 | -0.581 | -0.001 |
| 25 | A | 25 | LEU | 0 | 0.006 | -0.005 | 4.525 | -5.557 | -5.553 | -0.001 | -0.020 | 0.017 | 0.000 |
| 4 | A | 4 | THR | 0 | 0.022 | 0.005 | 6.316 | 2.621 | 2.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | LEU | 0 | 0.000 | 0.004 | 9.834 | 1.150 | 1.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | LYS | 1 | 0.966 | 0.995 | 11.203 | 20.569 | 20.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | PRO | 0 | 0.020 | 0.017 | 14.692 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | GLY | 0 | -0.015 | -0.009 | 16.010 | 0.894 | 0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | THR | 0 | -0.100 | -0.063 | 14.364 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | LEU | 0 | -0.024 | 0.004 | 9.830 | -1.057 | -1.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | THR | 0 | 0.041 | -0.003 | 11.376 | 1.142 | 1.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | LEU | 0 | 0.040 | 0.010 | 11.977 | -1.287 | -1.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ALA | 0 | 0.050 | 0.035 | 10.615 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | GLN | 0 | 0.017 | 0.024 | 7.457 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | LEU | 0 | 0.003 | 0.009 | 7.716 | -2.155 | -2.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | ARG | 1 | 0.797 | 0.875 | 9.975 | 18.894 | 18.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ILE | 0 | -0.016 | -0.011 | 5.679 | -2.411 | -2.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | HIS | 0 | 0.036 | 0.035 | 6.758 | 1.547 | 1.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | ALA | 0 | -0.024 | -0.015 | 7.790 | 0.709 | 0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | GLN | 0 | 0.000 | -0.004 | 7.145 | 5.463 | 5.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | LEU | 0 | -0.011 | -0.001 | 10.599 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | ASP | -1 | -0.838 | -0.906 | 13.388 | -19.001 | -19.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ALA | 0 | 0.011 | -0.001 | 15.182 | 0.944 | 0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | SER | 0 | -0.101 | -0.083 | 18.072 | 0.912 | 0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ALA | 0 | 0.024 | 0.008 | 17.372 | 0.680 | 0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | ALA | 0 | -0.033 | -0.004 | 19.496 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | PRO | 0 | 0.026 | 0.005 | 21.753 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | ALA | 0 | 0.029 | 0.026 | 22.927 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ILE | 0 | -0.016 | -0.007 | 18.956 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | ASP | -1 | -0.887 | -0.959 | 23.599 | -12.619 | -12.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | ALA | 0 | -0.009 | -0.001 | 26.274 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | SER | 0 | 0.017 | -0.007 | 26.301 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | VAL | 0 | -0.052 | -0.012 | 25.998 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | ALA | 0 | 0.024 | 0.014 | 28.899 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | CYS | 0 | -0.004 | 0.010 | 31.585 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | VAL | 0 | -0.010 | -0.001 | 30.668 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | GLU | -1 | -0.947 | -0.989 | 31.140 | -9.768 | -9.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | GLN | 0 | -0.056 | -0.030 | 34.545 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ILE | 0 | -0.001 | -0.004 | 35.502 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ILE | 0 | -0.054 | -0.030 | 35.179 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | ALA | 0 | -0.021 | -0.005 | 38.767 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLU | -1 | -0.853 | -0.901 | 40.641 | -7.508 | -7.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | ASP | -1 | -0.883 | -0.938 | 42.510 | -6.799 | -6.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ARG | 1 | 0.834 | 0.903 | 41.755 | 7.565 | 7.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | THR | 0 | -0.025 | -0.006 | 41.947 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ALA | 0 | 0.035 | 0.012 | 37.633 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | TYR | 0 | 0.056 | 0.015 | 35.195 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | GLY | 0 | -0.006 | -0.002 | 34.488 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | ILE | 0 | -0.023 | -0.007 | 32.698 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ASN | 0 | 0.032 | -0.024 | 34.940 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | THR | 0 | 0.020 | 0.035 | 38.003 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | GLY | 0 | 0.010 | 0.008 | 38.438 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | PHE | 0 | 0.009 | -0.016 | 35.003 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | GLY | 0 | 0.026 | 0.012 | 41.114 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | LEU | 0 | 0.010 | -0.009 | 44.314 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | LEU | 0 | 0.019 | 0.000 | 43.186 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | ALA | 0 | -0.019 | 0.011 | 41.744 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | SER | 0 | -0.029 | -0.015 | 42.550 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | THR | 0 | -0.052 | -0.018 | 44.419 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ARG | 1 | 0.860 | 0.940 | 42.143 | 6.862 | 6.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | ILE | 0 | -0.027 | -0.014 | 39.869 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | ALA | 0 | 0.024 | 0.024 | 41.630 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | SER | 0 | 0.026 | -0.017 | 38.660 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | HIS | 0 | -0.015 | -0.003 | 37.869 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | ASP | -1 | -0.813 | -0.906 | 38.134 | -7.532 | -7.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | LEU | 0 | -0.029 | -0.009 | 35.499 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | GLU | -1 | -0.903 | -0.943 | 33.106 | -9.312 | -9.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | ASN | 0 | -0.006 | -0.018 | 33.797 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | LEU | 0 | -0.016 | 0.012 | 35.333 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | GLN | 0 | 0.010 | -0.001 | 30.091 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | ARG | 1 | 0.892 | 0.928 | 30.842 | 9.194 | 9.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | SER | 0 | -0.012 | -0.025 | 31.904 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | LEU | 0 | -0.043 | 0.009 | 31.227 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | VAL | 0 | 0.017 | 0.002 | 26.522 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | LEU | 0 | -0.003 | -0.010 | 29.391 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | SER | 0 | -0.059 | -0.040 | 31.560 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | HIS | 1 | 0.891 | 0.941 | 29.718 | 9.548 | 9.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ALA | 0 | 0.006 | 0.021 | 28.243 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ALA | 0 | -0.034 | -0.017 | 29.292 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | GLY | 0 | 0.032 | 0.007 | 28.260 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | ILE | 0 | -0.041 | -0.031 | 29.002 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | GLY | 0 | -0.018 | -0.013 | 28.453 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | ALA | 0 | 0.010 | 0.000 | 24.967 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | PRO | 0 | -0.046 | -0.036 | 21.818 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | LEU | 0 | 0.029 | 0.037 | 18.240 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | ASP | -1 | -0.756 | -0.835 | 15.058 | -17.166 | -17.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | ASP | -1 | -0.770 | -0.886 | 12.544 | -18.013 | -18.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ASP | -1 | -0.832 | -0.882 | 10.004 | -25.256 | -25.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | LEU | 0 | -0.034 | -0.014 | 11.501 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | VAL | 0 | -0.029 | -0.012 | 14.327 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | ARG | 1 | 0.780 | 0.883 | 6.749 | 29.354 | 29.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LEU | 0 | -0.016 | 0.005 | 10.892 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | ILE | 0 | 0.004 | -0.001 | 11.905 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | MET | 0 | -0.015 | -0.005 | 12.443 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | VAL | 0 | -0.012 | 0.000 | 8.105 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | LEU | 0 | -0.002 | 0.008 | 11.477 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | LYS | 1 | 0.815 | 0.924 | 14.484 | 14.281 | 14.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ILE | 0 | 0.019 | 0.008 | 11.685 | 0.561 | 0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | ASN | 0 | -0.021 | -0.004 | 13.270 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | SER | 0 | -0.041 | -0.037 | 14.995 | 0.854 | 0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | LEU | 0 | -0.009 | -0.001 | 18.490 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | SER | 0 | -0.046 | -0.050 | 16.293 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | ARG | 1 | 0.868 | 0.922 | 18.589 | 14.030 | 14.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | GLY | 0 | 0.009 | 0.015 | 20.885 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | PHE | 0 | 0.014 | 0.029 | 23.728 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | SER | 0 | 0.004 | -0.023 | 23.771 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | GLY | 0 | 0.025 | 0.010 | 25.786 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ILE | 0 | -0.054 | -0.015 | 22.175 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ARG | 1 | 0.813 | 0.851 | 24.192 | 10.866 | 10.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | ARG | 1 | 0.908 | 0.946 | 16.762 | 16.802 | 16.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | LYS | 1 | 0.968 | 0.977 | 19.920 | 11.989 | 11.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | VAL | 0 | 0.024 | 0.013 | 20.150 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ILE | 0 | 0.012 | 0.011 | 15.971 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | ASP | -1 | -0.815 | -0.905 | 15.728 | -18.541 | -18.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ALA | 0 | 0.010 | 0.010 | 15.579 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | LEU | 0 | 0.004 | 0.003 | 14.904 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | ILE | 0 | 0.003 | -0.005 | 10.624 | -1.155 | -1.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ALA | 0 | -0.014 | 0.001 | 11.223 | -2.072 | -2.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | LEU | 0 | 0.006 | -0.004 | 12.870 | -0.814 | -0.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | VAL | 0 | -0.006 | -0.003 | 7.761 | -0.786 | -0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ASN | 0 | -0.019 | -0.022 | 8.033 | -5.321 | -5.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | ALA | 0 | -0.016 | 0.006 | 8.824 | -1.697 | -1.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | GLU | -1 | -0.925 | -0.950 | 7.439 | -33.370 | -33.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | VAL | 0 | -0.050 | -0.015 | 10.926 | 1.675 | 1.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | TYR | 0 | 0.065 | 0.019 | 9.149 | -0.829 | -0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | PRO | 0 | 0.005 | 0.000 | 15.212 | 1.004 | 1.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | HIS | 0 | -0.035 | -0.024 | 18.603 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | ILE | 0 | 0.038 | 0.028 | 18.249 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | PRO | 0 | -0.077 | -0.012 | 21.760 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | LEU | 0 | 0.014 | 0.008 | 22.884 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | LYS | 1 | 0.946 | 0.976 | 24.649 | 9.597 | 9.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | GLY | 0 | 0.064 | 0.017 | 27.841 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | SER | 0 | -0.066 | -0.035 | 26.291 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | VAL | 0 | 0.072 | 0.027 | 28.515 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | GLY | 0 | 0.025 | 0.016 | 27.595 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | ALA | 0 | 0.059 | 0.043 | 28.553 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | SER | 0 | 0.022 | 0.047 | 30.940 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | GLY | 0 | 0.039 | -0.020 | 27.109 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | ASP | -1 | -0.786 | -0.829 | 23.035 | -11.985 | -11.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | LEU | 0 | -0.019 | -0.018 | 24.879 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | ALA | 0 | 0.047 | 0.029 | 26.930 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | PRO | 0 | -0.037 | -0.028 | 22.081 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | LEU | 0 | 0.043 | 0.018 | 19.989 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | ALA | 0 | 0.025 | 0.028 | 22.707 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | HIS | 0 | -0.038 | -0.025 | 23.905 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | MET | 0 | -0.001 | 0.003 | 17.896 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | SER | 0 | 0.006 | -0.021 | 20.789 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | LEU | 0 | -0.065 | -0.021 | 22.769 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | VAL | 0 | 0.024 | 0.014 | 19.725 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | LEU | 0 | 0.022 | 0.012 | 18.775 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | LEU | 0 | -0.006 | -0.002 | 22.399 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | GLY | 0 | 0.011 | 0.013 | 24.780 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | GLU | -1 | -0.876 | -0.909 | 26.169 | -9.681 | -9.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | GLY | 0 | -0.013 | -0.011 | 25.388 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | LYS | 1 | 0.858 | 0.939 | 23.233 | 12.059 | 12.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | ALA | 0 | 0.051 | 0.027 | 18.278 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | ARG | 1 | 0.747 | 0.846 | 16.828 | 16.503 | 16.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | TYR | 0 | 0.079 | 0.031 | 13.373 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | LYS | 1 | 0.925 | 0.964 | 14.817 | 20.087 | 20.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | GLY | 0 | 0.035 | 0.025 | 16.249 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | GLN | 0 | -0.015 | -0.008 | 17.936 | 0.704 | 0.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | TRP | 0 | -0.003 | -0.025 | 20.107 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | LEU | 0 | 0.036 | 0.023 | 19.641 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | SER | 0 | 0.003 | -0.019 | 23.158 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | ALA | 0 | 0.010 | 0.004 | 23.059 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | THR | 0 | 0.050 | 0.022 | 23.161 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | GLU | -1 | -0.890 | -0.935 | 22.718 | -12.476 | -12.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | ALA | 0 | -0.041 | -0.020 | 19.466 | -0.678 | -0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | LEU | 0 | -0.005 | 0.004 | 18.604 | -0.927 | -0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | ALA | 0 | 0.038 | 0.027 | 19.590 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | VAL | 0 | -0.061 | -0.032 | 15.565 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | ALA | 0 | -0.028 | -0.016 | 15.251 | -1.165 | -1.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | GLY | 0 | -0.029 | -0.006 | 16.277 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | LEU | 0 | -0.104 | -0.046 | 17.531 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | GLU | -1 | -0.901 | -0.961 | 20.944 | -10.963 | -10.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | PRO | 0 | -0.056 | -0.039 | 24.028 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | LEU | 0 | -0.021 | -0.003 | 21.901 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | THR | 0 | 0.010 | 0.019 | 25.995 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | LEU | 0 | -0.034 | -0.015 | 24.954 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | ALA | 0 | 0.013 | -0.004 | 28.836 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | ALA | 0 | 0.051 | 0.015 | 30.498 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | LYS | 1 | 0.815 | 0.897 | 27.525 | 10.488 | 10.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | GLU | -1 | -0.723 | -0.826 | 26.217 | -11.874 | -11.874 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | GLY | 0 | 0.037 | 0.018 | 26.145 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | LEU | 0 | -0.036 | -0.015 | 27.226 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | ALA | 0 | 0.024 | 0.030 | 24.420 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | LEU | 0 | -0.037 | -0.013 | 21.359 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | LEU | 0 | -0.050 | -0.027 | 23.008 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | ASN | 0 | -0.007 | -0.008 | 25.685 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | GLY | 0 | 0.013 | 0.006 | 23.847 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | THR | 0 | -0.050 | -0.045 | 22.677 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | GLN | 0 | 0.054 | 0.024 | 17.699 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | ALA | 0 | 0.007 | 0.006 | 18.302 | -0.692 | -0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | SER | 0 | -0.013 | -0.039 | 20.348 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | THR | 0 | 0.015 | -0.012 | 17.830 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | ALA | 0 | -0.001 | 0.002 | 16.014 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | TYR | 0 | -0.060 | -0.058 | 17.190 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | ALA | 0 | 0.056 | 0.029 | 19.858 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | LEU | 0 | -0.029 | -0.005 | 14.581 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | ARG | 1 | 0.798 | 0.864 | 14.170 | 16.787 | 16.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | GLY | 0 | 0.013 | 0.002 | 17.018 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | LEU | 0 | 0.007 | 0.001 | 17.307 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | PHE | 0 | -0.002 | -0.008 | 13.057 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | TYR | 0 | 0.032 | 0.009 | 16.180 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | ALA | 0 | 0.029 | 0.015 | 19.185 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | GLU | -1 | -0.785 | -0.874 | 16.506 | -16.354 | -16.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | ASP | -1 | -0.828 | -0.904 | 16.319 | -17.010 | -17.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | LEU | 0 | -0.027 | -0.011 | 19.162 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | TYR | 0 | 0.020 | -0.014 | 22.697 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | ALA | 0 | -0.002 | -0.008 | 20.357 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | ALA | 0 | 0.002 | 0.008 | 22.346 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | ALA | 0 | 0.030 | 0.015 | 23.854 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | ILE | 0 | -0.033 | -0.005 | 25.933 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | ALA | 0 | 0.020 | 0.008 | 25.401 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | CYS | 0 | -0.078 | -0.037 | 26.925 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | GLY | 0 | 0.089 | 0.033 | 29.577 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | GLY | 0 | -0.018 | -0.018 | 30.772 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | LEU | 0 | -0.030 | -0.022 | 29.318 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | SER | 0 | 0.020 | -0.031 | 33.071 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | VAL | 0 | -0.042 | -0.010 | 35.450 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | GLU | -1 | -0.722 | -0.777 | 35.152 | -8.168 | -8.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | ALA | 0 | -0.001 | 0.005 | 36.905 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | VAL | 0 | -0.024 | -0.005 | 38.762 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | LEU | 0 | -0.066 | -0.018 | 41.191 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | GLY | 0 | 0.025 | 0.023 | 41.095 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | SER | 0 | -0.058 | -0.051 | 41.181 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | ARG | 1 | 0.781 | 0.835 | 35.789 | 8.212 | 8.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | SER | 0 | -0.009 | -0.020 | 38.984 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | PRO | 0 | -0.048 | -0.023 | 38.667 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | PHE | 0 | 0.031 | 0.022 | 34.759 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | ASP | -1 | -0.787 | -0.858 | 36.437 | -7.698 | -7.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | ALA | 0 | 0.016 | -0.003 | 36.462 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | ARG | 1 | 0.868 | 0.909 | 37.700 | 7.086 | 7.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | ILE | 0 | -0.031 | -0.005 | 39.946 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | HIS | 0 | -0.019 | -0.008 | 35.911 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | GLU | -1 | -0.872 | -0.955 | 35.563 | -8.627 | -8.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | ALA | 0 | -0.047 | -0.011 | 38.758 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | ARG | 1 | 0.856 | 0.925 | 38.109 | 7.964 | 7.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | GLY | 0 | 0.042 | 0.025 | 37.872 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | GLN | 0 | -0.035 | -0.015 | 34.986 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | ARG | 1 | 0.944 | 0.966 | 29.310 | 9.662 | 9.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | GLY | 0 | 0.079 | 0.050 | 29.073 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | GLN | 0 | 0.032 | 0.009 | 30.030 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | ILE | 0 | -0.039 | -0.014 | 32.089 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | ASP | -1 | -0.767 | -0.867 | 27.053 | -10.768 | -10.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | THR | 0 | 0.035 | 0.025 | 28.540 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | ALA | 0 | -0.033 | -0.013 | 29.508 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | ALA | 0 | -0.039 | -0.024 | 29.356 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | CYS | 0 | -0.016 | 0.002 | 26.051 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | PHE | 0 | 0.032 | 0.010 | 28.068 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | ARG | 1 | 0.889 | 0.941 | 31.025 | 9.152 | 9.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 258 | ASP | -1 | -0.841 | -0.895 | 26.330 | -11.541 | -11.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 259 | LEU | 0 | -0.014 | 0.003 | 25.179 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 260 | LEU | 0 | -0.025 | 0.014 | 29.096 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 261 | GLY | 0 | 0.031 | 0.030 | 32.697 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 262 | ASP | -1 | -0.902 | -0.959 | 34.251 | -8.208 | -8.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 263 | SER | 0 | -0.086 | -0.045 | 37.643 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 264 | SER | 0 | -0.019 | -0.018 | 36.717 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 265 | GLU | -1 | -0.818 | -0.900 | 38.448 | -7.696 | -7.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 266 | VAL | 0 | 0.004 | 0.003 | 38.237 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 267 | SER | 0 | 0.024 | 0.001 | 39.605 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 268 | LEU | 0 | -0.032 | -0.012 | 41.934 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 269 | SER | 0 | -0.076 | -0.044 | 44.055 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 270 | HIS | 0 | -0.018 | 0.002 | 44.255 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 271 | LYS | 0 | -0.023 | -0.021 | 47.587 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 272 | ASN | 0 | -0.094 | -0.055 | 49.247 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 273 | ALA | 0 | 0.102 | 0.055 | 43.669 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 274 | ASP | -1 | -0.791 | -0.879 | 44.757 | -7.051 | -7.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 275 | LYS | 1 | 0.884 | 0.957 | 46.775 | 5.849 | 5.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 276 | VAL | 0 | 0.000 | 0.007 | 47.181 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 277 | GLN | 0 | -0.020 | -0.018 | 47.060 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 278 | ASP | -1 | -0.762 | -0.867 | 42.213 | -7.273 | -7.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 279 | PRO | 0 | 0.059 | 0.017 | 42.566 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 280 | TYR | 0 | 0.000 | -0.014 | 41.246 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 281 | SER | 0 | 0.005 | 0.013 | 37.882 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 282 | LEU | 0 | 0.028 | 0.016 | 36.749 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 283 | ARG | 1 | 0.893 | 0.932 | 37.521 | 6.734 | 6.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 284 | CYS | 0 | -0.064 | -0.034 | 38.511 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 285 | GLN | 0 | 0.038 | 0.031 | 33.262 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 286 | PRO | 0 | 0.012 | 0.003 | 32.864 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 287 | GLN | 0 | -0.008 | -0.007 | 33.232 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 288 | VAL | 0 | 0.032 | 0.023 | 33.267 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 289 | MET | 0 | 0.044 | 0.030 | 27.519 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 290 | GLY | 0 | 0.049 | 0.026 | 29.067 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 291 | ALA | 0 | -0.034 | -0.006 | 30.283 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 292 | CYS | 0 | -0.019 | -0.004 | 28.048 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 293 | LEU | 0 | -0.020 | -0.002 | 23.962 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 294 | THR | 0 | -0.057 | -0.044 | 25.894 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 295 | GLN | 0 | -0.002 | 0.006 | 27.648 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 296 | LEU | 0 | 0.030 | 0.017 | 21.444 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 297 | ARG | 1 | 0.770 | 0.862 | 22.907 | 11.335 | 11.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 298 | GLN | 0 | 0.018 | 0.000 | 23.967 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 299 | ALA | 0 | 0.004 | 0.013 | 23.768 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 300 | ALA | 0 | 0.003 | -0.011 | 19.636 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 301 | GLU | -1 | -0.979 | -0.977 | 20.551 | -11.554 | -11.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 302 | VAL | 0 | 0.008 | 0.006 | 22.654 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 303 | LEU | 0 | 0.003 | -0.006 | 19.180 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 304 | GLY | 0 | -0.001 | -0.003 | 17.602 | -0.736 | -0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 305 | ILE | 0 | -0.020 | -0.002 | 18.508 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 306 | GLU | -1 | -0.822 | -0.885 | 20.671 | -12.605 | -12.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 307 | ALA | 0 | -0.037 | -0.019 | 15.299 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 308 | ASN | 0 | -0.041 | -0.024 | 15.809 | -1.603 | -1.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 309 | ALA | 0 | 0.030 | 0.038 | 18.181 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 310 | VAL | 0 | -0.003 | 0.009 | 20.759 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 311 | SER | 0 | 0.020 | -0.008 | 22.587 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 312 | ASP | -1 | -0.759 | -0.840 | 24.422 | -11.079 | -11.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 313 | ASN | 0 | 0.032 | 0.025 | 25.885 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 314 | PRO | 0 | -0.012 | -0.004 | 29.686 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 315 | LEU | 0 | -0.007 | 0.002 | 27.337 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 316 | VAL | 0 | 0.008 | -0.004 | 29.299 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 317 | PHE | 0 | -0.020 | -0.015 | 29.634 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 318 | ALA | 0 | 0.030 | 0.001 | 30.215 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 319 | ALA | 0 | -0.070 | -0.020 | 31.749 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 320 | GLU | -1 | -0.903 | -0.963 | 33.380 | -8.987 | -8.987 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 321 | GLY | 0 | -0.041 | -0.008 | 35.131 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 322 | ASP | -1 | -0.901 | -0.954 | 35.357 | -8.027 | -8.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 323 | VAL | 0 | -0.054 | -0.040 | 33.502 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 324 | ILE | 0 | -0.003 | 0.012 | 33.925 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 325 | SER | 0 | -0.025 | -0.009 | 33.392 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 326 | GLY | 0 | 0.012 | -0.012 | 33.328 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 327 | GLY | 0 | 0.025 | 0.009 | 32.736 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 328 | ASN | 0 | -0.027 | -0.017 | 27.145 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 329 | GLY | 0 | 0.039 | 0.028 | 27.120 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 330 | HIS | 0 | -0.100 | -0.047 | 28.386 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 331 | ALA | 0 | 0.006 | -0.002 | 25.997 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 332 | GLU | -1 | -0.800 | -0.919 | 27.686 | -9.150 | -9.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 333 | PRO | 0 | -0.019 | -0.011 | 26.864 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 334 | VAL | 0 | 0.010 | -0.001 | 23.007 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 335 | ALA | 0 | 0.012 | 0.008 | 25.690 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 336 | MET | 0 | 0.009 | 0.008 | 28.468 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 337 | ALA | 0 | -0.021 | 0.001 | 24.689 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 338 | ALA | 0 | 0.011 | -0.007 | 24.961 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 339 | ASP | -1 | -0.681 | -0.817 | 26.084 | -9.529 | -9.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 340 | ASN | 0 | -0.020 | -0.010 | 27.736 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 341 | LEU | 0 | -0.013 | -0.012 | 22.152 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 342 | ALA | 0 | 0.018 | 0.016 | 26.166 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 343 | LEU | 0 | -0.014 | -0.002 | 28.683 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 344 | ALA | 0 | -0.017 | -0.011 | 26.530 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 345 | ILE | 0 | 0.004 | -0.004 | 23.447 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 346 | ALA | 0 | 0.007 | 0.024 | 27.306 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 347 | GLU | -1 | -0.885 | -0.952 | 31.018 | -8.346 | -8.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 348 | ILE | 0 | -0.014 | -0.017 | 25.808 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 349 | GLY | 0 | 0.018 | 0.018 | 29.838 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 350 | SER | 0 | -0.064 | -0.031 | 31.164 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 351 | LEU | 0 | -0.028 | -0.026 | 32.911 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 352 | SER | 0 | -0.023 | -0.026 | 31.011 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 353 | GLU | -1 | -0.779 | -0.864 | 33.146 | -7.655 | -7.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 354 | ARG | 1 | 0.801 | 0.858 | 35.818 | 7.776 | 7.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 355 | ARG | 1 | 0.803 | 0.879 | 30.933 | 9.558 | 9.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 356 | ILE | 0 | -0.002 | 0.008 | 33.441 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 357 | SER | 0 | -0.033 | -0.029 | 37.491 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 358 | LEU | 0 | -0.051 | -0.017 | 40.269 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 359 | MET | 0 | 0.004 | -0.002 | 35.232 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 360 | MET | 0 | -0.079 | -0.009 | 40.330 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 361 | ASP | -1 | -0.839 | -0.919 | 42.862 | -6.276 | -6.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 362 | LYS | 1 | 0.959 | 0.980 | 46.232 | 5.983 | 5.983 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 363 | HIS | 0 | -0.075 | -0.041 | 48.232 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 364 | MET | 0 | -0.062 | -0.025 | 45.042 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 365 | SER | 0 | 0.034 | 0.021 | 43.146 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 366 | GLN | 0 | -0.027 | -0.010 | 44.168 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 367 | LEU | 0 | -0.009 | 0.015 | 40.988 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 368 | PRO | 0 | -0.016 | -0.009 | 44.522 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 369 | PRO | 0 | 0.002 | -0.013 | 45.263 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 370 | PHE | 0 | 0.011 | -0.003 | 43.304 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 371 | LEU | 0 | 0.028 | 0.027 | 38.370 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 372 | VAL | 0 | -0.004 | 0.023 | 41.722 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 373 | GLU | -1 | -0.825 | -0.899 | 44.248 | -6.575 | -6.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 374 | ASN | 0 | -0.014 | -0.026 | 47.131 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 375 | GLY | 0 | 0.049 | 0.021 | 48.649 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 376 | GLY | 0 | -0.047 | -0.009 | 49.508 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 377 | VAL | 0 | -0.047 | -0.029 | 50.457 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 378 | ASN | 0 | -0.063 | -0.019 | 45.643 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 379 | SER | 0 | 0.038 | 0.001 | 44.864 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 380 | GLY | 0 | -0.008 | -0.016 | 41.972 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 381 | PHE | 0 | 0.031 | -0.003 | 35.166 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 382 | MET | 0 | -0.031 | -0.005 | 39.963 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 383 | ILE | 0 | 0.021 | -0.007 | 39.717 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 384 | ALA | 0 | 0.046 | 0.043 | 35.809 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 385 | GLN | 0 | 0.068 | 0.028 | 36.721 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 386 | VAL | 0 | -0.031 | -0.012 | 38.740 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 387 | THR | 0 | -0.026 | -0.016 | 33.895 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 388 | ALA | 0 | 0.024 | 0.007 | 34.157 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 389 | ALA | 0 | 0.011 | -0.004 | 35.209 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 390 | ALA | 0 | -0.038 | -0.014 | 36.672 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 391 | LEU | 0 | 0.030 | 0.022 | 30.642 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 392 | ALA | 0 | 0.029 | 0.003 | 32.933 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 393 | SER | 0 | -0.098 | -0.041 | 34.513 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 394 | GLU | -1 | -0.864 | -0.923 | 32.702 | -8.952 | -8.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 395 | ASN | 0 | 0.004 | -0.010 | 29.028 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 396 | LYS | 1 | 0.945 | 0.979 | 32.855 | 7.703 | 7.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 397 | ALA | 0 | 0.005 | 0.018 | 36.055 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 398 | LEU | 0 | 0.009 | 0.002 | 29.960 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 399 | SER | 0 | -0.028 | -0.027 | 31.790 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 400 | HIS | 0 | -0.014 | 0.009 | 32.967 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 401 | PRO | 0 | -0.044 | -0.024 | 33.143 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 402 | HIS | 0 | 0.005 | -0.024 | 30.903 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 403 | SER | 0 | -0.055 | -0.048 | 31.696 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 404 | VAL | 0 | -0.054 | -0.023 | 33.340 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 405 | ASP | -1 | -0.921 | -0.955 | 36.100 | -7.700 | -7.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 406 | SER | 0 | 0.015 | 0.000 | 36.114 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 407 | LEU | 0 | -0.040 | -0.010 | 37.742 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 408 | PRO | 0 | 0.003 | 0.010 | 38.579 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 409 | THR | 0 | -0.040 | -0.019 | 36.603 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 410 | SER | 0 | -0.019 | -0.028 | 36.697 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 411 | ALA | 0 | -0.029 | -0.021 | 39.840 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 412 | ASN | 0 | -0.029 | -0.014 | 42.428 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 413 | GLN | 0 | -0.019 | -0.002 | 40.091 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 414 | GLU | -1 | -0.907 | -0.953 | 34.174 | -8.972 | -8.972 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 415 | ASP | -1 | -0.909 | -0.958 | 38.128 | -7.495 | -7.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 416 | HIS | 0 | 0.020 | 0.017 | 35.363 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 417 | VAL | 0 | -0.037 | -0.028 | 33.477 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 418 | SER | 0 | 0.056 | 0.019 | 29.897 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 419 | MET | 0 | -0.040 | -0.010 | 31.024 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 420 | ALA | 0 | 0.011 | 0.003 | 26.198 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 421 | PRO | 0 | 0.000 | -0.008 | 24.834 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 422 | ALA | 0 | -0.033 | -0.010 | 25.521 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 423 | ALA | 0 | 0.050 | 0.033 | 27.464 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 424 | GLY | 0 | 0.052 | 0.021 | 23.436 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 425 | LYS | 1 | 0.924 | 0.963 | 23.394 | 10.579 | 10.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 426 | ARG | 1 | 0.695 | 0.825 | 24.411 | 9.875 | 9.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 427 | LEU | 0 | -0.011 | 0.009 | 22.993 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 428 | TRP | 0 | -0.069 | -0.045 | 20.449 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 429 | GLU | -1 | -0.872 | -0.926 | 22.728 | -10.142 | -10.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 430 | MET | 0 | -0.044 | 0.005 | 25.973 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 431 | ALA | 0 | 0.023 | 0.006 | 22.282 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 432 | GLU | -1 | -0.954 | -0.981 | 23.154 | -12.201 | -12.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 433 | ASN | 0 | -0.009 | -0.012 | 25.004 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 434 | THR | 0 | -0.023 | -0.039 | 26.591 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 435 | ARG | 1 | 0.930 | 0.980 | 19.694 | 13.703 | 13.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 436 | GLY | 0 | 0.029 | 0.014 | 25.529 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 437 | VAL | 0 | -0.062 | -0.030 | 28.484 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 438 | LEU | 0 | 0.031 | 0.008 | 25.772 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 439 | ALA | 0 | -0.005 | 0.004 | 26.742 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 440 | ILE | 0 | -0.015 | -0.010 | 28.323 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 441 | GLU | -1 | -0.725 | -0.797 | 31.111 | -9.295 | -9.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 442 | TRP | 0 | -0.018 | -0.020 | 23.201 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 443 | LEU | 0 | 0.015 | 0.004 | 30.298 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 444 | GLY | 0 | -0.002 | -0.003 | 32.274 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 445 | ALA | 0 | 0.036 | 0.000 | 32.980 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 446 | CYS | 0 | -0.052 | -0.015 | 30.977 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 447 | GLN | 0 | -0.016 | 0.003 | 33.755 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 448 | GLY | 0 | 0.017 | -0.017 | 36.839 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 449 | LEU | 0 | 0.007 | -0.010 | 34.239 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 450 | ASP | -1 | -0.796 | -0.869 | 35.618 | -8.629 | -8.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 451 | LEU | 0 | -0.069 | -0.026 | 38.350 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 452 | ARG | 1 | 0.791 | 0.897 | 40.872 | 7.507 | 7.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 453 | LYS | 1 | 0.836 | 0.893 | 41.545 | 6.859 | 6.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 454 | GLY | 0 | 0.006 | 0.014 | 40.012 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 455 | LEU | 0 | -0.039 | -0.001 | 39.633 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 456 | LYS | 1 | 0.841 | 0.920 | 35.156 | 8.108 | 8.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 457 | THR | 0 | -0.009 | -0.038 | 32.678 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 458 | SER | 0 | 0.017 | -0.029 | 30.877 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 459 | ALA | 0 | -0.001 | -0.012 | 29.563 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 460 | LYS | 1 | 0.767 | 0.855 | 24.077 | 11.921 | 11.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 461 | LEU | 0 | 0.024 | 0.020 | 26.905 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 462 | GLU | -1 | -0.757 | -0.873 | 29.493 | -9.252 | -9.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 463 | LYS | 1 | 0.943 | 0.980 | 23.882 | 12.169 | 12.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 464 | ALA | 0 | 0.051 | 0.032 | 25.467 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 465 | ARG | 1 | 0.816 | 0.890 | 26.578 | 8.914 | 8.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 466 | GLN | 0 | -0.058 | -0.037 | 26.577 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 467 | ALA | 0 | 0.000 | -0.002 | 22.834 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 468 | LEU | 0 | 0.024 | 0.022 | 24.496 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 469 | ARG | 1 | 0.795 | 0.865 | 26.962 | 9.285 | 9.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 470 | SER | 0 | -0.055 | -0.014 | 24.798 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 471 | GLU | -1 | -0.953 | -0.965 | 23.421 | -12.334 | -12.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 472 | VAL | 0 | -0.055 | -0.018 | 27.003 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 473 | ALA | 0 | 0.017 | 0.013 | 30.442 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 474 | HIS | 0 | -0.038 | -0.023 | 33.720 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 475 | TYR | 0 | -0.017 | -0.018 | 36.511 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 476 | ASP | -1 | -0.915 | -0.959 | 38.750 | -7.464 | -7.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 477 | ARG | 1 | 0.913 | 0.948 | 42.096 | 7.303 | 7.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 478 | ASP | -1 | -0.740 | -0.850 | 42.005 | -7.189 | -7.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 479 | ARG | 1 | 0.731 | 0.845 | 34.876 | 8.536 | 8.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 480 | PHE | 0 | -0.004 | -0.013 | 35.255 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 481 | PHE | 0 | 0.075 | 0.029 | 34.801 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 482 | ALA | 0 | 0.017 | 0.014 | 33.380 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 483 | PRO | 0 | 0.044 | 0.013 | 30.782 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 484 | ASP | -1 | -0.831 | -0.900 | 29.784 | -9.391 | -9.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 485 | ILE | 0 | -0.005 | -0.009 | 29.430 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 486 | GLU | -1 | -0.913 | -0.954 | 27.210 | -10.493 | -10.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 487 | LYS | 1 | 0.933 | 0.975 | 25.079 | 9.910 | 9.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 488 | ALA | 0 | 0.023 | 0.021 | 24.364 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 489 | VAL | 0 | 0.008 | -0.010 | 23.632 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 490 | GLU | -1 | -0.831 | -0.896 | 19.167 | -15.284 | -15.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 491 | LEU | 0 | -0.016 | -0.005 | 19.869 | -0.832 | -0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 492 | LEU | 0 | -0.015 | -0.004 | 19.838 | -0.673 | -0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 493 | ALA | 0 | -0.053 | -0.019 | 18.481 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 494 | LYS | 1 | 0.836 | 0.907 | 15.598 | 14.706 | 14.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 495 | GLY | 0 | 0.021 | 0.025 | 15.549 | -0.798 | -0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 496 | SER | 0 | -0.069 | -0.059 | 17.160 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 497 | LEU | 0 | -0.018 | -0.009 | 19.094 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 498 | THR | 0 | 0.013 | 0.002 | 16.130 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 499 | GLY | 0 | -0.007 | -0.001 | 17.567 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 500 | LEU | 0 | -0.055 | -0.019 | 18.158 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 501 | LEU | 0 | 0.019 | 0.010 | 20.646 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 502 | PRO | 0 | -0.048 | -0.026 | 20.733 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 503 | ALA | 0 | 0.041 | 0.022 | 17.797 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 504 | GLY | 0 | -0.021 | -0.015 | 18.400 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 505 | VAL | 0 | -0.042 | -0.011 | 20.013 | 0.679 | 0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 506 | LEU | 0 | 0.007 | -0.005 | 18.643 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 507 | PRO | 0 | 0.006 | -0.003 | 18.240 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 508 | SER | 0 | -0.074 | -0.043 | 13.146 | -0.775 | -0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 509 | LEU | -1 | -0.859 | -0.916 | 13.129 | -18.623 | -18.623 | 0.000 | 0.000 | 0.000 | 0.000 |