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: Y1M52
Calculation Name: 4XWL-A-Xray547
Preferred Name:
Target Type:
Ligand Name: 3,6,9,12,15,18-hexaoxaicosane-1,20-diol | pentaethylene glycol | sulfate ion | tetraethylene glycol | triethylene glycol | di(hydroxyethyl)ether | calcium ion | 1,2-ethanediol
Ligand 3-letter code: P33 | 1PE | SO4 | PG4 | PGE | PEG | CA | EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4XWL
Chain ID: A
UniProt ID: O65986
Base Structure: X-ray
Registration Date: 2025-10-04
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 | 634 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -15591273.388662 |
|---|---|
| FMO2-HF: Nuclear repulsion | 15342377.274592 |
| FMO2-HF: Total energy | -248896.11407 |
| FMO2-MP2: Total energy | -249625.711639 |
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:-4:ALA)
Summations of interaction energy for
fragment #1(A:-4:ALA)
| 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. |
| -126.69 | -124.096 | 0.186 | -1.277 | -1.502 | -0.009 |
Interaction energy analysis for fragmet #1(A:-4:ALA)
| 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 | -2 | VAL | 0 | -0.001 | 0.012 | 3.675 | -2.765 | -1.587 | 0.008 | -0.566 | -0.620 | -0.001 |
| 246 | A | 241 | TRP | 0 | -0.051 | -0.042 | 2.908 | -17.119 | -15.826 | 0.179 | -0.706 | -0.766 | -0.008 |
| 247 | A | 242 | GLY | 0 | -0.048 | -0.003 | 4.825 | -3.579 | -3.456 | -0.001 | -0.005 | -0.116 | 0.000 |
| 4 | A | -1 | VAL | 0 | -0.030 | -0.005 | 6.144 | 3.075 | 3.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 0 | PRO | 0 | 0.017 | 0.011 | 8.354 | 0.737 | 0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 1 | ASN | 0 | -0.027 | -0.015 | 12.060 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 2 | ASN | 0 | 0.044 | 0.019 | 13.868 | 1.162 | 1.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 3 | GLU | -1 | -0.833 | -0.923 | 17.292 | -12.919 | -12.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 4 | TYR | 0 | -0.055 | -0.044 | 19.260 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 5 | VAL | 0 | 0.037 | 0.020 | 12.792 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 6 | GLN | 0 | -0.075 | -0.043 | 16.192 | -1.030 | -1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 7 | HIS | 1 | 0.832 | 0.909 | 17.839 | 13.498 | 13.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 8 | PHE | 0 | -0.008 | 0.002 | 15.456 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 9 | LYS | 1 | 0.928 | 0.975 | 10.888 | 22.793 | 22.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 10 | ASP | -1 | -0.821 | -0.901 | 17.643 | -13.650 | -13.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 11 | MET | 0 | -0.020 | -0.004 | 21.194 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 12 | TYR | 0 | -0.058 | -0.057 | 17.402 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 13 | ALA | 0 | -0.008 | -0.011 | 20.205 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 14 | LYS | 1 | 0.795 | 0.904 | 21.589 | 11.173 | 11.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 15 | ILE | 0 | 0.016 | 0.006 | 23.399 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 16 | HIS | 1 | 0.785 | 0.878 | 20.453 | 13.904 | 13.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 17 | ASN | 0 | -0.004 | 0.017 | 23.888 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 18 | ALA | 0 | 0.050 | 0.023 | 26.336 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 19 | ASN | 0 | -0.041 | -0.028 | 29.132 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 20 | ASN | 0 | -0.081 | -0.048 | 28.028 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 21 | GLY | 0 | 0.012 | 0.016 | 31.126 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 22 | TYR | 0 | -0.040 | -0.052 | 28.292 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 23 | PHE | 0 | -0.081 | -0.044 | 24.596 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 24 | SER | 0 | 0.053 | 0.020 | 30.365 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 25 | ASP | -1 | -0.881 | -0.943 | 31.039 | -9.106 | -9.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 26 | GLU | -1 | -0.939 | -0.954 | 31.059 | -9.142 | -9.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 27 | GLY | 0 | -0.075 | -0.040 | 27.472 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 28 | ILE | 0 | -0.020 | -0.008 | 27.459 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 29 | PRO | 0 | -0.026 | 0.009 | 27.774 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 30 | TYR | 0 | -0.031 | -0.023 | 29.735 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 31 | HIS | 0 | -0.050 | -0.045 | 32.119 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 32 | ALA | 0 | -0.018 | -0.011 | 33.700 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 33 | VAL | 0 | -0.007 | 0.013 | 32.154 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 34 | GLU | -1 | -0.798 | -0.874 | 34.654 | -8.389 | -8.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 35 | THR | 0 | -0.029 | -0.037 | 38.377 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 36 | LEU | 0 | 0.008 | 0.006 | 41.122 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 37 | MET | 0 | -0.033 | 0.007 | 37.812 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 38 | VAL | 0 | 0.006 | 0.027 | 43.083 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 39 | GLU | -1 | -0.800 | -0.892 | 38.811 | -8.006 | -8.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 40 | ALA | 0 | 0.024 | 0.022 | 39.274 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 41 | PRO | 0 | 0.032 | 0.019 | 37.912 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 42 | ASP | -1 | -0.766 | -0.840 | 41.055 | -6.820 | -6.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 43 | TYR | 0 | 0.099 | 0.042 | 41.886 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 44 | GLY | 0 | 0.015 | 0.013 | 39.072 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 45 | HIS | 1 | 0.853 | 0.932 | 35.903 | 8.154 | 8.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 46 | GLU | 0 | -0.022 | -0.026 | 38.156 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 47 | THR | 0 | -0.019 | -0.037 | 32.542 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 48 | THR | 0 | 0.048 | 0.018 | 33.923 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 49 | SER | 0 | 0.048 | 0.029 | 32.003 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 50 | GLU | 0 | -0.023 | -0.042 | 30.469 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 51 | ALA | 0 | 0.006 | 0.018 | 29.326 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 52 | PHE | 0 | 0.060 | 0.017 | 27.555 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 53 | SER | 0 | -0.002 | -0.009 | 25.844 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 54 | TYR | 0 | -0.040 | -0.047 | 24.831 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 55 | TYR | 0 | -0.038 | 0.002 | 22.135 | -0.748 | -0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 56 | MET | 0 | 0.004 | 0.000 | 21.256 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 57 | TRP | 0 | 0.000 | -0.004 | 19.696 | -0.683 | -0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 58 | LEU | 0 | 0.005 | 0.012 | 19.107 | -0.806 | -0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 59 | GLU | -1 | -0.776 | -0.865 | 17.421 | -16.034 | -16.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 60 | ALA | 0 | -0.023 | 0.002 | 15.481 | -1.292 | -1.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 61 | MET | 0 | -0.028 | 0.016 | 14.206 | -2.010 | -2.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 62 | ASN | 0 | 0.037 | 0.006 | 13.676 | -1.185 | -1.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 63 | ALA | 0 | -0.002 | 0.021 | 11.284 | -1.521 | -1.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 64 | LYS | 1 | 0.891 | 0.940 | 9.490 | 25.144 | 25.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 65 | LEU | 0 | -0.015 | -0.008 | 8.957 | -2.881 | -2.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 66 | THR | 0 | -0.069 | -0.062 | 8.608 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 67 | GLY | 0 | 0.015 | 0.019 | 6.642 | -1.980 | -1.980 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 68 | ASP | -1 | -0.869 | -0.908 | 7.529 | -19.717 | -19.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 69 | PHE | 0 | 0.008 | -0.007 | 8.815 | 1.373 | 1.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 70 | SER | 0 | -0.087 | -0.061 | 13.585 | 1.689 | 1.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 71 | GLY | 0 | 0.046 | 0.025 | 16.414 | 0.977 | 0.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 72 | PHE | 0 | 0.020 | -0.005 | 16.257 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 73 | LYS | 1 | 0.884 | 0.952 | 15.545 | 19.004 | 19.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 74 | LYS | 1 | 1.012 | 1.009 | 19.561 | 12.976 | 12.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 75 | ALA | 0 | 0.021 | 0.017 | 21.348 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 76 | TRP | 0 | 0.027 | 0.001 | 20.948 | 0.951 | 0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 77 | ASP | -1 | -0.873 | -0.930 | 23.076 | -12.597 | -12.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 78 | VAL | 0 | -0.047 | -0.022 | 25.642 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 79 | THR | 0 | 0.003 | -0.020 | 26.274 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 80 | GLU | -1 | -0.855 | -0.909 | 27.940 | -10.686 | -10.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 81 | LYS | 1 | 0.889 | 0.955 | 29.707 | 9.672 | 9.672 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 82 | TYR | 0 | 0.011 | -0.004 | 31.221 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 83 | ILE | 0 | 0.007 | 0.019 | 31.040 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 84 | ILE | 0 | -0.029 | -0.006 | 29.740 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 85 | PRO | 0 | -0.027 | 0.004 | 34.004 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 86 | GLY | 0 | 0.064 | 0.036 | 37.182 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 87 | GLU | -1 | -0.768 | -0.857 | 37.946 | -7.299 | -7.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 88 | THR | 0 | -0.042 | -0.026 | 40.838 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 89 | ASP | -1 | -0.835 | -0.899 | 39.351 | -7.701 | -7.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 90 | GLN | 0 | 0.023 | -0.007 | 37.686 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 91 | PRO | 0 | 0.023 | 0.022 | 42.476 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 92 | SER | 0 | 0.013 | -0.038 | 41.748 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 93 | ALA | 0 | -0.051 | -0.009 | 44.003 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 94 | SER | 0 | -0.006 | -0.029 | 47.506 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 95 | MET | 0 | -0.038 | 0.007 | 41.616 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 96 | SER | 0 | -0.049 | -0.038 | 45.103 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 97 | ASN | 0 | -0.103 | -0.036 | 46.691 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 98 | TYR | 0 | -0.051 | -0.044 | 45.830 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 99 | ASP | -1 | -0.777 | -0.894 | 48.963 | -6.039 | -6.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 100 | PRO | 0 | 0.012 | 0.014 | 46.912 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 101 | ASN | 0 | -0.085 | -0.062 | 48.870 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 102 | LYS | 1 | 0.888 | 0.945 | 51.852 | 5.744 | 5.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 103 | PRO | 0 | 0.033 | 0.043 | 47.882 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 104 | ALA | 0 | 0.074 | 0.024 | 49.540 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 105 | THR | 0 | -0.019 | 0.005 | 51.848 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 106 | TYR | 0 | -0.003 | -0.007 | 54.359 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 107 | ALA | 0 | 0.061 | 0.022 | 54.966 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 108 | ALA | 0 | -0.025 | 0.004 | 54.883 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 109 | GLU | -1 | -0.789 | -0.845 | 50.075 | -6.434 | -6.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 110 | HIS | 0 | 0.016 | -0.011 | 54.865 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 111 | PRO | 0 | -0.022 | -0.024 | 55.749 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 112 | ASP | -1 | -0.783 | -0.864 | 57.073 | -5.390 | -5.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 113 | PRO | 0 | 0.039 | 0.014 | 54.967 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 114 | SER | 0 | -0.077 | -0.077 | 57.259 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 115 | MET | 0 | -0.107 | -0.041 | 59.873 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 116 | TYR | 0 | 0.005 | 0.020 | 53.930 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 117 | PRO | 0 | -0.013 | -0.008 | 58.353 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 118 | SER | 0 | -0.032 | -0.029 | 56.745 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 119 | GLN | 0 | -0.029 | -0.012 | 58.452 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 120 | LEU | 0 | -0.001 | 0.010 | 55.909 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 121 | GLN | 0 | -0.038 | -0.032 | 59.135 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 122 | PHE | 0 | 0.031 | -0.005 | 58.951 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 123 | GLY | 0 | -0.015 | 0.005 | 60.859 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 124 | ALA | 0 | -0.052 | -0.019 | 59.535 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 125 | ALA | 0 | -0.004 | -0.001 | 57.203 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 126 | VAL | 0 | 0.000 | 0.008 | 51.960 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 127 | GLY | 0 | -0.034 | -0.015 | 51.503 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 128 | LYS | 1 | 0.850 | 0.921 | 49.638 | 6.032 | 6.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 129 | ASP | -1 | -0.727 | -0.813 | 43.714 | -7.399 | -7.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 130 | PRO | 0 | -0.051 | -0.032 | 42.850 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 131 | LEU | 0 | 0.012 | 0.017 | 38.438 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 132 | TYR | 0 | -0.003 | 0.003 | 40.333 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 133 | ASN | 0 | 0.027 | -0.006 | 41.421 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 134 | GLU | -1 | -0.754 | -0.843 | 37.423 | -8.567 | -8.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 135 | LEU | 0 | 0.018 | 0.021 | 35.306 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 136 | LYS | 1 | 0.935 | 0.972 | 37.151 | 6.876 | 6.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 137 | SER | 0 | -0.064 | -0.049 | 39.175 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 138 | THR | 0 | -0.062 | -0.026 | 32.983 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 139 | TYR | 0 | -0.115 | -0.117 | 30.270 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 140 | GLY | 0 | -0.001 | 0.017 | 35.072 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 141 | THR | 0 | -0.001 | 0.006 | 36.735 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 142 | SER | 0 | 0.010 | -0.005 | 39.457 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 143 | GLN | 0 | -0.046 | -0.027 | 38.493 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 144 | VAL | 0 | -0.006 | 0.001 | 36.850 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 145 | TYR | 0 | -0.059 | -0.063 | 28.225 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 146 | GLY | 0 | 0.057 | 0.014 | 32.499 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 147 | MET | 0 | -0.075 | -0.024 | 29.471 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 148 | HIS | 0 | 0.016 | 0.011 | 33.887 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 149 | TRP | 0 | -0.039 | -0.026 | 35.948 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 150 | LEU | 0 | -0.023 | -0.005 | 36.995 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 151 | LEU | 0 | 0.008 | -0.008 | 34.799 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 152 | ASP | -1 | -0.800 | -0.896 | 38.372 | -7.389 | -7.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 153 | VAL | 0 | -0.012 | -0.009 | 34.515 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 154 | ASP | -1 | -0.771 | -0.881 | 37.457 | -8.269 | -8.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 155 | ASN | 0 | -0.072 | -0.033 | 39.815 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 156 | TRP | 0 | 0.016 | 0.014 | 42.840 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 157 | TYR | 0 | 0.008 | -0.040 | 44.535 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 158 | GLY | 0 | 0.010 | 0.008 | 46.459 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 159 | PHE | 0 | -0.010 | -0.015 | 46.352 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 160 | GLY | 0 | -0.005 | -0.007 | 45.124 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 161 | GLY | 0 | -0.049 | -0.019 | 46.122 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 162 | ALA | 0 | 0.009 | -0.014 | 48.025 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 163 | THR | 0 | -0.043 | -0.020 | 48.310 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 164 | SER | 0 | -0.003 | 0.002 | 43.602 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 165 | THR | 0 | 0.047 | 0.027 | 39.789 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 166 | SER | 0 | -0.011 | 0.008 | 38.780 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 167 | PRO | 0 | 0.004 | 0.008 | 35.369 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 168 | VAL | 0 | -0.043 | -0.014 | 38.543 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 169 | TYR | 0 | -0.012 | 0.005 | 36.337 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 170 | ILE | 0 | 0.009 | 0.007 | 41.149 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 171 | ASN | 0 | -0.011 | -0.024 | 42.591 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 172 | THR | 0 | 0.028 | 0.010 | 44.799 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 173 | PHE | 0 | -0.007 | 0.003 | 43.913 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 174 | GLN | 0 | -0.041 | -0.018 | 47.669 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 175 | ARG | 1 | 0.719 | 0.847 | 50.394 | 5.848 | 5.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 176 | GLY | 0 | 0.053 | 0.033 | 51.796 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 177 | VAL | 0 | -0.013 | 0.001 | 50.563 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 178 | GLN | 0 | 0.002 | -0.020 | 51.518 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 179 | GLU | -1 | -0.747 | -0.850 | 50.810 | -6.081 | -6.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 180 | SER | 0 | 0.016 | -0.022 | 49.637 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 181 | CYS | 0 | -0.001 | -0.012 | 45.967 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 182 | TRP | 0 | -0.030 | -0.021 | 47.912 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 183 | GLU | -1 | -0.832 | -0.896 | 51.032 | -5.729 | -5.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 184 | THR | 0 | -0.050 | -0.002 | 47.852 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 185 | VAL | 0 | 0.021 | 0.008 | 51.092 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 186 | PRO | 0 | -0.021 | -0.003 | 47.543 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 187 | GLN | 0 | -0.002 | 0.021 | 47.839 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 188 | PRO | 0 | 0.012 | 0.009 | 46.317 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 189 | CYS | 0 | -0.029 | -0.012 | 42.302 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 190 | LYS | 1 | 0.869 | 0.944 | 45.274 | 6.907 | 6.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 191 | ASP | -1 | -0.743 | -0.867 | 47.201 | -5.949 | -5.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 192 | GLU | -1 | -0.868 | -0.955 | 49.784 | -6.339 | -6.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 193 | MET | 0 | -0.052 | -0.034 | 52.679 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 194 | LYS | 1 | 0.824 | 0.914 | 50.549 | 6.303 | 6.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 195 | TYR | 0 | -0.013 | -0.008 | 50.603 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 196 | GLY | 0 | 0.047 | 0.040 | 54.964 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 197 | GLY | 0 | 0.052 | 0.010 | 56.452 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 198 | ARG | 1 | 0.890 | 0.936 | 59.560 | 4.802 | 4.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 199 | ASN | 0 | -0.045 | -0.029 | 59.342 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 200 | GLY | 0 | 0.043 | 0.039 | 55.547 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 201 | PHE | 0 | 0.022 | -0.023 | 52.533 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 202 | LEU | 0 | -0.011 | 0.010 | 52.803 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 203 | ASP | -1 | -0.802 | -0.879 | 55.634 | -5.329 | -5.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 204 | LEU | 0 | -0.024 | -0.004 | 55.376 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 205 | PHE | 0 | -0.003 | -0.017 | 52.278 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 206 | THR | 0 | -0.004 | -0.003 | 54.813 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 207 | GLY | 0 | 0.020 | 0.031 | 57.113 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 208 | ASP | -1 | -0.810 | -0.930 | 59.822 | -5.298 | -5.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 209 | SER | 0 | -0.052 | -0.041 | 61.909 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 210 | GLN | 0 | -0.081 | -0.016 | 61.372 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 211 | TYR | 0 | -0.010 | -0.024 | 57.750 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 212 | ALA | 0 | 0.007 | -0.003 | 56.670 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 213 | THR | 0 | 0.026 | 0.016 | 53.248 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 214 | GLN | 0 | -0.031 | -0.018 | 50.921 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 215 | PHE | 0 | -0.017 | -0.001 | 44.422 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 216 | LYS | 1 | 0.880 | 0.930 | 45.409 | 6.713 | 6.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 217 | TYR | 0 | -0.032 | -0.024 | 40.170 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 218 | THR | 0 | -0.053 | -0.050 | 40.803 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 219 | ASN | 0 | -0.028 | -0.035 | 34.051 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 220 | ALA | 0 | 0.057 | 0.030 | 35.549 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 221 | PRO | 0 | -0.004 | -0.004 | 34.252 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 222 | ASP | -1 | -0.764 | -0.852 | 32.325 | -9.703 | -9.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 223 | ALA | 0 | -0.019 | 0.003 | 30.423 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 224 | ASP | -1 | -0.752 | -0.897 | 28.863 | -10.173 | -10.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 225 | ALA | 0 | -0.001 | 0.000 | 27.980 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 226 | ARG | 1 | 0.853 | 0.932 | 25.687 | 10.129 | 10.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 227 | ALA | 0 | 0.036 | 0.013 | 24.497 | -0.596 | -0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 228 | VAL | 0 | -0.036 | -0.005 | 23.161 | -0.708 | -0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 229 | GLN | 0 | -0.033 | -0.022 | 22.042 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 230 | ALA | 0 | 0.001 | 0.003 | 20.344 | -0.826 | -0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 231 | THR | 0 | -0.009 | -0.025 | 18.583 | -0.993 | -0.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 232 | TYR | 0 | 0.021 | 0.007 | 17.581 | -1.140 | -1.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 233 | TYR | 0 | 0.018 | 0.001 | 14.947 | -1.293 | -1.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 234 | ALA | 0 | 0.020 | 0.013 | 14.133 | -1.522 | -1.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 235 | GLN | 0 | -0.009 | -0.030 | 12.845 | -2.166 | -2.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 236 | LEU | 0 | -0.047 | -0.018 | 12.636 | -1.337 | -1.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 237 | ALA | 0 | 0.053 | 0.030 | 9.453 | -2.465 | -2.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 238 | ALA | 0 | -0.024 | -0.011 | 8.171 | -3.892 | -3.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 239 | LYS | 1 | 0.846 | 0.905 | 8.620 | 18.658 | 18.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 240 | GLU | -1 | -0.928 | -0.947 | 6.134 | -36.150 | -36.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 243 | VAL | 0 | -0.051 | -0.022 | 6.956 | 2.420 | 2.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 244 | ASP | -1 | -0.821 | -0.885 | 9.817 | -17.363 | -17.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 245 | ILE | 0 | 0.009 | -0.014 | 13.477 | 0.856 | 0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 246 | SER | 0 | 0.005 | -0.010 | 15.827 | 1.371 | 1.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 247 | SER | 0 | -0.012 | -0.015 | 18.197 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 248 | TYR | 0 | -0.077 | -0.063 | 18.782 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 249 | VAL | 0 | 0.025 | 0.023 | 17.580 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 250 | ALA | 0 | 0.004 | 0.010 | 20.511 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 251 | LYS | 1 | 0.840 | 0.938 | 23.466 | 12.642 | 12.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 252 | SER | 0 | 0.012 | -0.011 | 22.672 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 253 | THR | 0 | 0.015 | 0.009 | 23.354 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 254 | LYS | 1 | 0.890 | 0.970 | 26.057 | 10.929 | 10.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 255 | MET | 0 | -0.017 | 0.013 | 27.864 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 256 | GLY | 0 | 0.053 | 0.010 | 28.273 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 257 | ASP | -1 | -0.751 | -0.829 | 29.590 | -9.315 | -9.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 258 | PHE | 0 | 0.032 | 0.012 | 32.074 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 259 | LEU | 0 | -0.014 | 0.018 | 30.668 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 260 | ARG | 1 | 0.777 | 0.889 | 33.973 | 9.036 | 9.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 261 | TYR | 0 | -0.034 | -0.048 | 36.083 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 262 | SER | 0 | -0.058 | -0.033 | 35.982 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 263 | PHE | 0 | -0.032 | -0.008 | 33.945 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 264 | PHE | 0 | -0.012 | -0.012 | 39.809 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 265 | ASP | -1 | -0.642 | -0.782 | 43.418 | -6.449 | -6.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 266 | LYS | 1 | 0.826 | 0.919 | 46.746 | 6.305 | 6.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 267 | TYR | 0 | 0.036 | 0.012 | 47.875 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 268 | PHE | 0 | 0.023 | 0.015 | 44.246 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 269 | ARG | 1 | 0.824 | 0.898 | 48.976 | 5.887 | 5.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 270 | LYS | 1 | 0.878 | 0.940 | 49.916 | 5.752 | 5.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 271 | VAL | 0 | 0.043 | 0.017 | 46.359 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 272 | GLY | 0 | 0.001 | 0.015 | 49.790 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 273 | ASN | 0 | -0.090 | -0.046 | 52.628 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 274 | SER | 0 | 0.013 | 0.013 | 52.779 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 275 | THR | 0 | 0.050 | 0.008 | 54.375 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 276 | GLN | 0 | -0.048 | -0.011 | 55.985 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 277 | ALA | 0 | 0.035 | 0.018 | 54.267 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 278 | GLY | 0 | 0.005 | 0.004 | 50.776 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 279 | THR | 0 | -0.105 | -0.088 | 51.594 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 280 | GLY | 0 | 0.049 | 0.012 | 47.514 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 281 | TYR | 0 | 0.002 | -0.015 | 39.304 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 282 | ASP | -1 | -0.797 | -0.869 | 45.534 | -6.369 | -6.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 283 | SER | 0 | -0.023 | -0.014 | 47.294 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 284 | ALA | 0 | -0.014 | 0.002 | 42.109 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 285 | GLN | 0 | 0.019 | -0.022 | 42.619 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 286 | TYR | 0 | -0.072 | -0.032 | 38.099 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 287 | LEU | 0 | -0.015 | 0.025 | 37.787 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 288 | LEU | 0 | -0.002 | -0.002 | 32.199 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 289 | ASN | 0 | -0.019 | -0.003 | 36.932 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 290 | TRP | 0 | 0.038 | -0.006 | 38.890 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 291 | TYR | 0 | 0.002 | -0.007 | 39.931 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 292 | TYR | 0 | 0.004 | 0.013 | 34.855 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 293 | ALA | 0 | -0.004 | -0.009 | 40.770 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 294 | TRP | 0 | -0.029 | -0.031 | 37.386 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 295 | GLY | 0 | 0.064 | 0.014 | 44.156 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 296 | GLY | 0 | 0.014 | 0.004 | 46.492 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 297 | GLY | 0 | -0.002 | 0.031 | 49.050 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 298 | ILE | 0 | -0.055 | -0.020 | 48.674 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 299 | SER | 0 | -0.012 | -0.007 | 50.917 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 300 | SER | 0 | -0.003 | -0.008 | 53.490 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 301 | ASN | 0 | -0.014 | 0.003 | 51.392 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 302 | TRP | 0 | 0.033 | 0.019 | 51.389 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 303 | SER | 0 | 0.013 | -0.014 | 46.869 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 304 | TRP | 0 | -0.034 | 0.003 | 46.704 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 305 | ARG | 1 | 0.843 | 0.897 | 40.911 | 7.258 | 7.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 306 | ILE | 0 | -0.043 | -0.003 | 45.118 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 307 | GLY | 0 | 0.031 | 0.036 | 43.076 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 308 | SER | 0 | 0.001 | -0.016 | 43.390 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 309 | SER | 0 | -0.052 | -0.041 | 44.637 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 310 | HIS | 0 | -0.011 | 0.020 | 45.429 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 311 | ASN | 0 | 0.015 | -0.001 | 41.538 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 312 | HIS | 0 | 0.062 | 0.011 | 40.186 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 313 | PHE | 0 | 0.026 | 0.014 | 36.598 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 314 | GLY | 0 | 0.019 | 0.022 | 36.372 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 315 | TYR | 0 | -0.022 | -0.018 | 35.109 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 316 | GLN | 0 | -0.047 | -0.016 | 34.358 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 317 | ASN | 0 | 0.036 | -0.003 | 27.083 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 318 | PRO | 0 | 0.053 | 0.026 | 29.551 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 319 | MET | 0 | 0.000 | 0.038 | 21.035 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 320 | ALA | 0 | 0.016 | 0.000 | 25.388 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 321 | ALA | 0 | 0.011 | 0.001 | 26.597 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 322 | TRP | 0 | 0.027 | 0.029 | 21.057 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 323 | ILE | 0 | 0.003 | 0.012 | 21.688 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 324 | LEU | 0 | -0.035 | 0.001 | 24.102 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 325 | SER | 0 | -0.071 | -0.066 | 26.636 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 326 | ASN | 0 | -0.082 | -0.044 | 26.132 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 327 | THR | 0 | -0.032 | -0.015 | 20.736 | -0.775 | -0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 328 | SER | 0 | -0.001 | -0.014 | 20.511 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 329 | ASP | -1 | -0.833 | -0.892 | 16.520 | -17.850 | -17.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 330 | PHE | 0 | 0.011 | -0.007 | 18.002 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 331 | LYS | 1 | 0.961 | 1.006 | 22.891 | 11.009 | 11.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 332 | PRO | 0 | -0.016 | -0.009 | 26.233 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 333 | LYS | 1 | 0.900 | 0.952 | 28.231 | 10.444 | 10.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 334 | SER | 0 | -0.015 | -0.015 | 30.273 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 335 | PRO | 0 | -0.043 | -0.027 | 33.212 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 336 | ASN | 0 | -0.014 | -0.023 | 34.248 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 337 | ALA | 0 | 0.000 | 0.017 | 32.091 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 338 | ALA | 0 | 0.037 | 0.013 | 29.736 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 339 | THR | 0 | 0.008 | -0.001 | 31.287 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 340 | ASP | -1 | -0.802 | -0.881 | 34.575 | -8.262 | -8.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 341 | TRP | 0 | -0.006 | -0.011 | 30.544 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 342 | ASN | 0 | 0.026 | 0.026 | 32.037 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 343 | ASN | 0 | -0.042 | -0.027 | 32.933 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 344 | SER | 0 | -0.047 | -0.027 | 34.337 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 345 | LEU | 0 | 0.017 | 0.008 | 29.556 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 346 | LYS | 1 | 0.873 | 0.929 | 33.157 | 8.230 | 8.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 347 | ARG | 1 | 0.866 | 0.944 | 35.941 | 7.690 | 7.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 348 | GLN | 0 | 0.053 | 0.005 | 33.056 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 349 | ILE | 0 | -0.007 | 0.010 | 31.959 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 350 | GLU | -1 | -0.742 | -0.832 | 36.020 | -7.565 | -7.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 351 | PHE | 0 | -0.017 | -0.005 | 39.038 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 352 | TYR | 0 | 0.015 | -0.024 | 33.177 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 353 | GLN | 0 | -0.012 | -0.009 | 38.313 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 354 | TRP | 0 | -0.047 | -0.030 | 40.554 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 355 | LEU | 0 | -0.004 | 0.014 | 41.166 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 356 | GLN | 0 | -0.055 | -0.013 | 38.517 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 357 | SER | 0 | 0.007 | -0.011 | 42.640 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 358 | ALA | 0 | -0.017 | -0.008 | 45.064 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 359 | GLU | -1 | -0.762 | -0.874 | 45.626 | -6.632 | -6.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 360 | GLY | 0 | 0.019 | 0.013 | 41.907 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 361 | GLY | 0 | 0.047 | 0.034 | 40.441 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 362 | ILE | 0 | -0.033 | -0.015 | 37.774 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 363 | ALA | 0 | 0.050 | 0.025 | 41.147 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 364 | GLY | 0 | 0.050 | 0.016 | 42.713 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 365 | GLY | 0 | 0.018 | -0.009 | 42.536 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 366 | ALA | 0 | -0.014 | 0.001 | 44.327 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 367 | SER | 0 | 0.032 | -0.003 | 45.862 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 368 | ASN | 0 | -0.023 | -0.021 | 48.219 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 369 | SER | 0 | -0.024 | -0.010 | 49.944 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 370 | ASN | 0 | 0.034 | 0.008 | 52.505 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 371 | GLY | 0 | 0.044 | 0.019 | 54.806 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 372 | GLY | 0 | 0.013 | 0.010 | 52.349 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 373 | SER | 0 | -0.070 | -0.032 | 53.190 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 374 | TYR | 0 | -0.120 | -0.096 | 50.980 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 375 | GLN | 0 | -0.017 | 0.014 | 56.374 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 376 | ALA | 0 | 0.014 | 0.004 | 57.836 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 377 | TRP | 0 | 0.046 | 0.021 | 52.113 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 378 | PRO | 0 | 0.017 | 0.014 | 57.943 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 379 | ALA | 0 | 0.032 | 0.027 | 59.572 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 380 | GLY | 0 | -0.007 | -0.004 | 59.422 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 381 | THR | 0 | -0.042 | -0.035 | 54.248 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 382 | ARG | 1 | 0.824 | 0.912 | 51.850 | 5.931 | 5.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 383 | THR | 0 | 0.014 | -0.012 | 50.601 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 384 | PHE | 0 | 0.016 | 0.016 | 41.548 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 385 | TYR | 0 | -0.071 | -0.080 | 43.104 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 386 | GLY | 0 | 0.002 | 0.006 | 47.694 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 387 | MET | 0 | -0.023 | -0.002 | 43.937 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 388 | GLY | 0 | 0.030 | 0.019 | 49.497 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 389 | TYR | 0 | 0.002 | -0.017 | 47.188 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 390 | THR | 0 | -0.010 | -0.012 | 47.162 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 391 | PRO | 0 | -0.008 | -0.010 | 47.395 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 392 | HIS | 0 | 0.063 | 0.034 | 46.603 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 393 | PRO | 0 | -0.049 | -0.001 | 43.772 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 394 | VAL | 0 | 0.002 | 0.013 | 44.376 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 395 | TYR | 0 | -0.025 | -0.008 | 41.929 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 396 | GLU | -1 | -0.858 | -0.946 | 48.104 | -6.086 | -6.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 397 | ASP | -1 | -0.848 | -0.846 | 50.141 | -6.050 | -6.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 398 | PRO | 0 | 0.004 | -0.019 | 45.868 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 399 | GLY | 0 | 0.046 | 0.010 | 47.594 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 400 | SER | 0 | -0.015 | -0.029 | 43.771 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 401 | ASN | 0 | -0.023 | -0.015 | 41.889 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 402 | GLU | -1 | -0.873 | -0.926 | 43.845 | -6.542 | -6.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 403 | TRP | 0 | 0.010 | 0.014 | 35.330 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 404 | PHE | 0 | 0.014 | -0.007 | 35.841 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 405 | GLY | 0 | 0.046 | 0.010 | 35.632 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 406 | MET | 0 | -0.005 | 0.010 | 34.957 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 407 | GLN | 0 | -0.024 | -0.013 | 35.767 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 408 | ALA | 0 | 0.038 | 0.016 | 31.847 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 409 | TRP | 0 | -0.010 | -0.016 | 30.792 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 410 | SER | 0 | -0.042 | -0.020 | 30.687 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 411 | MET | 0 | 0.011 | -0.002 | 31.520 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 412 | GLN | 0 | -0.022 | -0.018 | 23.883 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 413 | ARG | 1 | 0.822 | 0.921 | 27.044 | 9.714 | 9.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 414 | VAL | 0 | -0.005 | -0.006 | 27.682 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 415 | ALA | 0 | 0.006 | 0.007 | 27.413 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 416 | GLU | -1 | -0.801 | -0.893 | 21.139 | -14.580 | -14.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 417 | TYR | 0 | -0.017 | -0.038 | 23.508 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 418 | TYR | 0 | -0.025 | 0.006 | 25.663 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 419 | TYR | 0 | -0.015 | -0.025 | 17.105 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 420 | SER | 0 | -0.052 | -0.037 | 21.252 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 421 | SER | 0 | -0.056 | -0.040 | 22.189 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 422 | LYS | 1 | 0.851 | 0.936 | 23.912 | 13.166 | 13.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 423 | ASP | -1 | -0.788 | -0.869 | 27.360 | -9.453 | -9.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 424 | PRO | 0 | 0.003 | -0.020 | 30.460 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 425 | ALA | 0 | -0.046 | -0.013 | 33.543 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 426 | ALA | 0 | 0.008 | 0.000 | 31.184 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 427 | LYS | 1 | 0.838 | 0.919 | 32.493 | 9.470 | 9.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 428 | SER | 0 | 0.009 | -0.005 | 33.574 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 429 | LEU | 0 | -0.016 | 0.009 | 34.745 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 430 | LEU | 0 | 0.028 | 0.017 | 30.049 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 431 | ASP | -1 | -0.818 | -0.889 | 34.242 | -9.219 | -9.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 432 | LYS | 1 | 0.769 | 0.897 | 36.172 | 7.412 | 7.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 433 | TRP | 0 | 0.027 | 0.010 | 32.487 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 434 | ALA | 0 | 0.030 | 0.016 | 33.415 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 435 | LYS | 1 | 0.961 | 0.986 | 35.280 | 8.171 | 8.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 436 | TRP | 0 | 0.009 | 0.022 | 38.350 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 437 | ALA | 0 | 0.004 | 0.006 | 35.627 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 438 | CYS | 0 | -0.014 | -0.015 | 34.538 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 439 | ALA | 0 | -0.048 | -0.017 | 36.857 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 440 | ASN | 0 | -0.051 | -0.022 | 39.563 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 441 | VAL | 0 | 0.006 | 0.003 | 35.150 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 442 | GLN | 0 | -0.028 | -0.008 | 38.450 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 443 | PHE | 0 | 0.014 | -0.008 | 33.591 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 444 | ASP | -1 | -0.850 | -0.913 | 38.929 | -7.291 | -7.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 445 | ASP | -1 | -0.773 | -0.863 | 37.189 | -8.683 | -8.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 446 | ALA | 0 | -0.080 | -0.026 | 38.570 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 447 | ALA | 0 | -0.026 | -0.022 | 40.231 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 448 | LYS | 1 | 0.921 | 0.977 | 33.833 | 8.869 | 8.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 449 | LYS | 1 | 0.970 | 1.006 | 35.609 | 7.664 | 7.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 450 | PHE | 0 | 0.018 | -0.003 | 32.399 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 451 | LYS | 1 | 0.909 | 0.978 | 37.769 | 7.186 | 7.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 452 | ILE | 0 | 0.018 | 0.020 | 35.022 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 453 | PRO | 0 | -0.012 | -0.011 | 38.778 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 454 | ALA | 0 | -0.017 | -0.003 | 39.848 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 455 | LYS | 1 | 0.849 | 0.913 | 41.962 | 6.344 | 6.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 456 | LEU | 0 | -0.029 | -0.016 | 41.498 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 457 | VAL | 0 | 0.006 | 0.005 | 45.879 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 458 | TRP | 0 | -0.010 | -0.015 | 43.188 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 459 | THR | 0 | -0.015 | -0.018 | 49.742 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 460 | GLY | 0 | 0.022 | 0.020 | 51.893 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 461 | GLN | 0 | -0.027 | -0.024 | 51.201 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 462 | PRO | 0 | 0.025 | 0.037 | 47.671 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 463 | ASP | -1 | -0.818 | -0.881 | 49.779 | -6.037 | -6.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 464 | THR | 0 | -0.004 | -0.012 | 49.572 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 465 | TRP | 0 | -0.041 | -0.023 | 42.232 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 466 | THR | 0 | -0.018 | -0.013 | 48.284 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 467 | GLY | 0 | 0.017 | 0.018 | 44.686 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 468 | SER | 0 | -0.055 | -0.026 | 44.009 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 469 | TYR | 0 | -0.030 | -0.026 | 42.953 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 470 | THR | 0 | 0.009 | -0.022 | 45.040 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 471 | GLY | 0 | -0.015 | 0.004 | 46.279 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 472 | ASN | 0 | -0.042 | -0.040 | 45.672 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 473 | SER | 0 | 0.036 | 0.016 | 48.879 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 474 | ASN | 0 | -0.025 | -0.014 | 51.681 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 475 | LEU | 0 | -0.003 | 0.028 | 46.308 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 476 | HIS | 1 | 0.784 | 0.854 | 49.272 | 6.204 | 6.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 477 | VAL | 0 | 0.017 | 0.019 | 44.308 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 478 | LYS | 1 | 0.845 | 0.921 | 47.685 | 6.336 | 6.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 479 | VAL | 0 | 0.032 | 0.022 | 43.629 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 480 | GLU | -1 | -0.910 | -0.941 | 46.564 | -6.092 | -6.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 481 | ALA | 0 | 0.022 | 0.008 | 46.650 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 482 | TYR | 0 | 0.009 | -0.011 | 42.034 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 483 | GLY | 0 | 0.001 | -0.014 | 41.453 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 484 | GLU | -1 | -0.843 | -0.898 | 38.072 | -7.930 | -7.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 485 | ASP | -1 | -0.808 | -0.902 | 35.646 | -8.742 | -8.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 486 | LEU | 0 | 0.043 | 0.012 | 32.219 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 487 | GLY | 0 | 0.003 | 0.018 | 30.654 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 488 | VAL | 0 | -0.007 | 0.007 | 30.604 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 489 | ALA | 0 | -0.008 | 0.002 | 32.148 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 490 | GLY | 0 | 0.040 | 0.020 | 28.019 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 491 | SER | 0 | -0.007 | -0.006 | 27.519 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 492 | LEU | 0 | -0.010 | -0.008 | 28.736 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 493 | SER | 0 | 0.010 | 0.019 | 26.779 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 494 | ASN | 0 | 0.041 | 0.020 | 23.561 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 495 | ALA | 0 | 0.032 | 0.007 | 25.400 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 496 | LEU | 0 | -0.058 | -0.031 | 28.008 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 497 | SER | 0 | 0.021 | 0.008 | 22.974 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 498 | TYR | 0 | 0.028 | 0.011 | 19.672 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 499 | TYR | 0 | -0.035 | -0.042 | 24.482 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 500 | ALA | 0 | 0.008 | 0.006 | 26.387 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 501 | LYS | 1 | 0.842 | 0.896 | 19.028 | 16.269 | 16.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 502 | ALA | 0 | -0.031 | -0.013 | 23.840 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 503 | LEU | 0 | -0.029 | -0.003 | 25.597 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 504 | GLU | -1 | -0.784 | -0.844 | 21.926 | -14.467 | -14.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 505 | SER | 0 | -0.050 | -0.024 | 24.465 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 506 | SER | 0 | -0.057 | -0.040 | 26.265 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 507 | THR | 0 | -0.030 | -0.046 | 30.136 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 508 | ASP | -1 | -0.825 | -0.905 | 32.544 | -8.518 | -8.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 509 | ALA | 0 | -0.001 | -0.003 | 34.698 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 510 | ALA | 0 | -0.015 | -0.010 | 36.884 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 511 | ASP | -1 | -0.752 | -0.847 | 32.391 | -9.733 | -9.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 512 | LYS | 1 | 0.906 | 0.962 | 30.615 | 10.264 | 10.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 513 | VAL | 0 | 0.004 | 0.010 | 33.139 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 514 | ALA | 0 | -0.016 | 0.001 | 33.959 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 515 | TYR | 0 | -0.065 | -0.060 | 24.301 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 516 | ASN | 0 | 0.005 | 0.008 | 29.990 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 517 | THR | 0 | -0.007 | -0.010 | 31.605 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 518 | ALA | 0 | 0.006 | 0.006 | 30.144 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 519 | LYS | 1 | 0.833 | 0.911 | 23.561 | 13.239 | 13.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 520 | GLU | -1 | -0.915 | -0.969 | 27.980 | -9.963 | -9.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 521 | THR | 0 | -0.040 | -0.028 | 30.578 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 522 | SER | 0 | -0.019 | -0.021 | 26.349 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 523 | ARG | 1 | 0.899 | 0.943 | 25.097 | 11.827 | 11.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 524 | LYS | 1 | 0.883 | 0.937 | 27.471 | 8.828 | 8.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 525 | ILE | 0 | -0.018 | -0.010 | 29.337 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 526 | LEU | 0 | -0.016 | 0.001 | 23.480 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 527 | ASP | -1 | -0.774 | -0.869 | 26.921 | -11.394 | -11.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 528 | TYR | 0 | -0.078 | -0.088 | 28.526 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 529 | LEU | 0 | -0.025 | -0.002 | 28.313 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 530 | TRP | 0 | -0.006 | -0.009 | 23.983 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 531 | ALA | 0 | -0.040 | -0.011 | 28.279 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 532 | SER | 0 | -0.042 | -0.040 | 31.325 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 533 | TYR | 0 | -0.069 | -0.065 | 32.501 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 534 | GLN | 0 | -0.036 | -0.014 | 27.205 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 535 | ASP | -1 | -0.770 | -0.864 | 31.376 | -8.929 | -8.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 536 | ASP | -1 | -0.909 | -0.960 | 30.701 | -9.182 | -9.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 537 | LYS | 1 | 0.924 | 0.965 | 29.972 | 8.383 | 8.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 538 | GLY | 0 | 0.024 | 0.014 | 27.926 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 539 | ILE | 0 | -0.034 | -0.017 | 26.921 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 540 | ALA | 0 | -0.012 | 0.006 | 30.491 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 541 | VAL | 0 | 0.011 | -0.003 | 34.135 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 542 | THR | 0 | -0.034 | -0.011 | 37.709 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 543 | GLU | -1 | -0.818 | -0.880 | 39.273 | -7.856 | -7.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 544 | THR | 0 | 0.002 | -0.021 | 42.750 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 545 | ARG | 1 | 0.789 | 0.865 | 43.227 | 6.994 | 6.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 546 | ASN | 0 | 0.015 | -0.020 | 47.309 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 547 | ASP | -1 | -0.803 | -0.871 | 48.233 | -6.458 | -6.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 548 | PHE | 0 | 0.060 | 0.024 | 45.140 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 549 | LYS | 1 | 0.864 | 0.940 | 51.076 | 5.761 | 5.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 550 | ARG | 1 | 0.776 | 0.859 | 52.241 | 6.090 | 6.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 551 | PHE | 0 | 0.053 | 0.022 | 48.013 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 552 | ASN | 0 | -0.071 | -0.039 | 53.542 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 553 | GLN | 0 | 0.006 | 0.020 | 54.417 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 554 | SER | 0 | 0.004 | -0.011 | 56.833 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 555 | VAL | 0 | -0.001 | 0.007 | 54.753 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 556 | TYR | 0 | 0.000 | 0.020 | 57.552 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 557 | ILE | 0 | -0.007 | 0.005 | 57.423 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 558 | PRO | 0 | 0.040 | 0.031 | 60.322 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 559 | SER | 0 | 0.022 | 0.010 | 63.549 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 560 | GLY | 0 | -0.016 | -0.007 | 67.098 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 561 | TRP | 0 | -0.069 | -0.036 | 57.925 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 562 | THR | 0 | -0.038 | -0.038 | 62.995 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 563 | GLY | 0 | 0.041 | 0.010 | 59.742 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 564 | LYS | 1 | 0.852 | 0.941 | 58.013 | 5.328 | 5.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 565 | MET | 0 | 0.050 | 0.040 | 50.341 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 566 | PRO | 0 | -0.036 | -0.014 | 50.134 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 567 | ASN | 0 | -0.047 | -0.032 | 52.111 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 568 | GLY | 0 | -0.033 | -0.014 | 53.895 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 569 | ASP | -1 | -0.787 | -0.832 | 54.506 | -5.655 | -5.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 570 | VAL | 0 | -0.009 | -0.015 | 57.485 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 571 | ILE | 0 | -0.006 | 0.008 | 55.334 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 572 | GLN | 0 | -0.003 | -0.017 | 59.368 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 573 | SER | 0 | 0.026 | -0.003 | 61.838 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 574 | GLY | 0 | -0.011 | -0.011 | 63.270 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 575 | ALA | 0 | -0.012 | 0.017 | 58.523 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 576 | THR | 0 | 0.027 | 0.001 | 57.576 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 577 | PHE | 0 | -0.018 | 0.003 | 47.882 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 578 | LEU | 0 | 0.009 | 0.006 | 52.480 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 579 | SER | 0 | -0.019 | -0.007 | 54.253 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 580 | ILE | 0 | -0.045 | -0.011 | 53.185 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 581 | ARG | 1 | 0.826 | 0.902 | 48.506 | 6.215 | 6.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 582 | SER | 0 | -0.040 | -0.049 | 51.578 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 583 | LYS | 1 | 0.865 | 0.919 | 47.282 | 6.574 | 6.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 584 | TYR | 0 | -0.008 | -0.036 | 45.386 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 585 | LYS | 1 | 0.903 | 0.955 | 49.775 | 5.494 | 5.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 586 | GLN | 0 | -0.037 | -0.021 | 49.746 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 587 | ASP | -1 | -0.763 | -0.834 | 44.845 | -7.051 | -7.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 588 | PRO | 0 | 0.005 | -0.012 | 44.834 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 589 | SER | 0 | -0.020 | -0.021 | 45.062 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 590 | TRP | 0 | -0.047 | -0.032 | 47.493 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | A | 591 | PRO | 0 | 0.018 | -0.002 | 50.577 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | A | 592 | ASN | 0 | -0.008 | -0.005 | 48.001 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | A | 593 | VAL | 0 | -0.001 | 0.010 | 49.085 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | A | 594 | GLU | -1 | -0.871 | -0.933 | 51.611 | -5.521 | -5.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | A | 595 | ALA | 0 | 0.001 | 0.001 | 54.849 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | A | 596 | ALA | 0 | -0.008 | 0.004 | 52.917 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | A | 597 | LEU | 0 | -0.051 | -0.047 | 53.125 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | A | 598 | ALA | 0 | -0.029 | -0.008 | 56.484 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | A | 599 | ASN | 0 | -0.028 | -0.005 | 56.899 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | A | 600 | GLY | 0 | 0.008 | 0.010 | 58.793 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | A | 601 | THR | 0 | -0.036 | -0.016 | 53.119 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | A | 602 | GLY | 0 | 0.025 | 0.016 | 51.534 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | A | 603 | VAL | 0 | -0.020 | -0.014 | 47.599 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | A | 604 | ASP | -1 | -0.856 | -0.898 | 45.938 | -6.697 | -6.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | A | 605 | MET | 0 | -0.036 | -0.009 | 42.352 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | A | 606 | THR | 0 | -0.017 | -0.033 | 37.389 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | A | 607 | TYR | 0 | -0.050 | -0.026 | 37.002 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 613 | A | 608 | HIS | 1 | 0.761 | 0.838 | 31.702 | 8.830 | 8.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 614 | A | 609 | ARG | 1 | 0.775 | 0.829 | 32.680 | 8.060 | 8.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 615 | A | 610 | PHE | 0 | 0.040 | 0.016 | 25.016 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 616 | A | 611 | TRP | 0 | 0.016 | 0.012 | 28.124 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 617 | A | 612 | GLY | 0 | 0.031 | 0.026 | 28.410 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 618 | A | 613 | GLN | 0 | 0.022 | -0.015 | 27.319 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 619 | A | 614 | SER | 0 | 0.015 | 0.006 | 24.296 | -0.613 | -0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 620 | A | 615 | ASP | -1 | -0.807 | -0.910 | 24.057 | -11.426 | -11.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 621 | A | 616 | ILE | 0 | -0.034 | -0.015 | 25.265 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 622 | A | 617 | ALA | 0 | -0.001 | 0.010 | 21.313 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 623 | A | 618 | ILE | 0 | 0.029 | -0.001 | 20.261 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 624 | A | 619 | ALA | 0 | -0.014 | 0.022 | 20.839 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 625 | A | 620 | PHE | 0 | -0.016 | -0.009 | 20.712 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 626 | A | 621 | GLY | 0 | 0.029 | 0.004 | 17.273 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 627 | A | 622 | THR | 0 | -0.028 | -0.019 | 17.017 | -1.007 | -1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 628 | A | 623 | TYR | 0 | 0.009 | 0.005 | 18.954 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 629 | A | 624 | GLY | 0 | -0.002 | -0.001 | 17.148 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 630 | A | 625 | THR | 0 | -0.057 | -0.055 | 13.039 | -1.247 | -1.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 631 | A | 626 | LEU | 0 | -0.032 | -0.008 | 15.407 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 632 | A | 627 | PHE | 0 | -0.045 | -0.030 | 18.377 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 633 | A | 628 | THR | 0 | -0.077 | -0.032 | 14.034 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 634 | A | 629 | ASP | -2 | -1.759 | -1.857 | 16.965 | -30.671 | -30.671 | 0.000 | 0.000 | 0.000 | 0.000 |