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: VV7J1
Calculation Name: 2D0V-A-Xray547
Preferred Name:
Target Type:
Ligand Name: pyrroloquinoline quinone | calcium ion
Ligand 3-letter code: PQQ | CA
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2D0V
Chain ID: A
UniProt ID: Q4AE26
Base Structure: X-ray
Registration Date: 2025-10-03
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 595 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -14069866.344662 |
|---|---|
| FMO2-HF: Nuclear repulsion | 13837134.367705 |
| FMO2-HF: Total energy | -232731.976958 |
| FMO2-MP2: Total energy | -233411.474726 |
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:ASN)
Summations of interaction energy for
fragment #1(A:1:ASN)
| 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. |
| -174.17 | -160.704 | 27.245 | -16.533 | -24.178 | -0.087 |
Interaction energy analysis for fragmet #1(A:1:ASN)
| 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 | LYS | 1 | 0.915 | 0.960 | 2.572 | 36.429 | 39.376 | 1.934 | -1.736 | -3.144 | 0.016 |
| 4 | A | 4 | LEU | 0 | -0.003 | -0.003 | 2.180 | -4.953 | -2.349 | 4.007 | -2.277 | -4.334 | 0.018 |
| 5 | A | 5 | ILE | 0 | -0.022 | 0.003 | 3.494 | 2.785 | 3.417 | 0.011 | -0.242 | -0.400 | 0.000 |
| 21 | A | 21 | TYR | 0 | 0.042 | -0.015 | 2.001 | -21.138 | -20.439 | 6.798 | -3.246 | -4.251 | -0.041 |
| 113 | A | 114 | TRP | 0 | -0.041 | -0.031 | 2.606 | -1.741 | -0.531 | 0.713 | -0.621 | -1.302 | -0.002 |
| 114 | A | 115 | PRO | 0 | -0.005 | -0.001 | 2.900 | 2.826 | 3.903 | 0.148 | -0.405 | -0.821 | 0.003 |
| 115 | A | 116 | GLY | 0 | 0.058 | 0.020 | 4.323 | -3.165 | -3.073 | -0.001 | -0.017 | -0.075 | 0.000 |
| 163 | A | 164 | VAL | 0 | 0.019 | 0.017 | 3.456 | 0.268 | 0.686 | 0.016 | -0.081 | -0.353 | 0.000 |
| 164 | A | 165 | VAL | 0 | 0.000 | 0.020 | 3.219 | -12.468 | -11.590 | 0.044 | -0.337 | -0.584 | -0.002 |
| 165 | A | 166 | HIS | 1 | 0.806 | 0.874 | 1.999 | 58.905 | 61.921 | 1.851 | -2.130 | -2.737 | -0.009 |
| 166 | A | 167 | ASP | -1 | -0.719 | -0.827 | 1.803 | -79.745 | -80.501 | 11.700 | -5.231 | -5.714 | -0.069 |
| 167 | A | 168 | LEU | 0 | -0.002 | 0.012 | 3.965 | 8.952 | 9.093 | 0.000 | -0.057 | -0.084 | 0.000 |
| 247 | A | 248 | TYR | 0 | -0.066 | -0.061 | 3.247 | -6.764 | -6.312 | 0.025 | -0.149 | -0.328 | -0.001 |
| 249 | A | 250 | PRO | 0 | -0.008 | -0.027 | 4.377 | 0.137 | 0.193 | -0.001 | -0.004 | -0.051 | 0.000 |
| 6 | A | 6 | GLU | -1 | -0.949 | -0.968 | 6.016 | -20.713 | -20.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | LEU | 0 | 0.010 | -0.001 | 6.150 | 2.479 | 2.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | SER | 0 | -0.079 | -0.047 | 8.053 | 2.041 | 2.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ASN | 0 | -0.030 | -0.020 | 9.744 | 1.504 | 1.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | SER | 0 | -0.039 | -0.030 | 12.137 | 1.868 | 1.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | ASN | 0 | -0.023 | -0.034 | 14.078 | -1.561 | -1.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | GLU | -1 | -0.890 | -0.902 | 15.298 | -15.909 | -15.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ASN | 0 | -0.075 | -0.042 | 11.482 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | TRP | 0 | -0.003 | -0.014 | 12.618 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | VAL | 0 | 0.024 | 0.008 | 6.951 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | MET | 0 | -0.044 | 0.000 | 4.931 | -1.764 | -1.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | PRO | 0 | 0.007 | -0.006 | 9.294 | 1.824 | 1.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | GLY | 0 | 0.018 | 0.009 | 11.170 | -1.700 | -1.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | LYS | 1 | 0.899 | 0.978 | 12.112 | 20.744 | 20.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | ASN | 0 | 0.022 | -0.034 | 8.309 | -1.674 | -1.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ASP | -1 | -0.879 | -0.938 | 7.425 | -24.593 | -24.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | SER | 0 | -0.005 | -0.001 | 10.491 | 3.055 | 3.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | ASN | 0 | 0.045 | 0.030 | 12.256 | 2.147 | 2.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ASN | 0 | -0.017 | -0.017 | 14.730 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | TYR | 0 | 0.029 | 0.015 | 15.943 | 1.100 | 1.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | SER | 0 | 0.015 | -0.001 | 16.468 | -1.217 | -1.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | THR | 0 | 0.035 | 0.009 | 18.009 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | SER | 0 | -0.044 | -0.044 | 20.407 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | THR | 0 | -0.011 | -0.014 | 22.683 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | GLN | 0 | 0.005 | 0.012 | 26.134 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | ILE | 0 | 0.005 | 0.016 | 26.242 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | ASN | 0 | -0.004 | -0.032 | 27.830 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | VAL | 0 | -0.018 | -0.023 | 30.352 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ASP | -1 | -0.918 | -0.943 | 33.117 | -8.604 | -8.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | ASN | 0 | -0.010 | -0.009 | 31.742 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | VAL | 0 | 0.026 | 0.019 | 31.361 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | LYS | 1 | 0.874 | 0.920 | 33.620 | 8.178 | 8.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | GLN | 0 | -0.049 | -0.046 | 35.171 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | LEU | 0 | -0.038 | 0.011 | 28.981 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | LYS | 1 | 0.880 | 0.949 | 32.807 | 8.566 | 8.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | HIS | 0 | -0.070 | -0.045 | 31.530 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | ALA | 0 | -0.001 | 0.006 | 28.997 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | TRP | 0 | 0.044 | 0.014 | 23.505 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | SER | 0 | -0.033 | -0.015 | 28.756 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | PHE | 0 | 0.063 | 0.032 | 25.440 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | SER | 0 | -0.002 | -0.007 | 27.707 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | THR | 0 | -0.009 | -0.027 | 25.314 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | GLY | 0 | -0.014 | -0.007 | 27.848 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | GLU | -1 | -0.843 | -0.905 | 28.333 | -10.016 | -10.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | LEU | 0 | -0.021 | -0.003 | 30.840 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | HIS | 1 | 0.822 | 0.899 | 30.170 | 9.319 | 9.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | GLY | 0 | 0.028 | 0.012 | 28.360 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | HIS | 0 | -0.014 | 0.001 | 24.968 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | GLU | -1 | -0.780 | -0.888 | 22.408 | -12.978 | -12.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | GLY | 0 | -0.014 | -0.007 | 18.958 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | ALA | 0 | -0.023 | -0.004 | 17.150 | 0.764 | 0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | PRO | 0 | 0.036 | 0.016 | 17.010 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | LEU | 0 | -0.073 | -0.022 | 10.855 | -0.811 | -0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | VAL | 0 | 0.011 | -0.002 | 13.706 | 1.175 | 1.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | ILE | 0 | -0.024 | -0.010 | 9.600 | -1.807 | -1.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | GLY | 0 | 0.044 | 0.024 | 13.222 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | ASP | -1 | -0.823 | -0.905 | 15.774 | -12.954 | -12.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | VAL | 0 | -0.042 | -0.004 | 16.180 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | MET | 0 | -0.001 | 0.015 | 16.477 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | TYR | 0 | -0.030 | -0.037 | 13.822 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | VAL | 0 | 0.029 | 0.011 | 17.429 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | HIS | 0 | -0.020 | -0.008 | 18.782 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | SER | 0 | 0.017 | -0.008 | 20.791 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | SER | 0 | 0.006 | 0.002 | 23.352 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | PHE | 0 | 0.004 | 0.010 | 25.919 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | PRO | 0 | -0.005 | 0.012 | 27.386 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ASN | 0 | -0.002 | -0.020 | 21.954 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | LYS | 1 | 0.874 | 0.928 | 22.551 | 10.070 | 10.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | THR | 0 | -0.003 | 0.002 | 17.633 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | PHE | 0 | 0.005 | -0.003 | 20.861 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | ALA | 0 | 0.000 | 0.013 | 18.624 | -0.744 | -0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | LEU | 0 | 0.013 | -0.002 | 20.248 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ASP | -1 | -0.779 | -0.892 | 21.004 | -12.569 | -12.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | LEU | 0 | -0.036 | -0.021 | 19.342 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | ASN | 0 | -0.114 | -0.071 | 22.686 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ASP | -1 | -0.810 | -0.890 | 25.851 | -9.315 | -9.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | PRO | 0 | -0.019 | 0.008 | 25.412 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | GLY | 0 | 0.002 | 0.004 | 26.752 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | HIS | 0 | -0.033 | -0.014 | 27.517 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | ILE | 0 | -0.041 | -0.027 | 24.434 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | LEU | 0 | -0.027 | -0.006 | 20.686 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | TRP | 0 | -0.034 | -0.017 | 15.940 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | GLN | 0 | -0.002 | -0.016 | 22.319 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | HIS | 0 | -0.001 | 0.019 | 20.551 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | SER | 0 | 0.015 | -0.010 | 22.498 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | PRO | 0 | -0.037 | -0.003 | 22.583 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | LYS | 1 | 0.921 | 0.963 | 25.218 | 10.841 | 10.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | GLN | 0 | -0.007 | -0.010 | 24.641 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | ASP | -1 | -0.795 | -0.894 | 28.358 | -9.102 | -9.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | PRO | 0 | -0.013 | -0.007 | 31.252 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | ALA | 0 | 0.033 | 0.018 | 33.591 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | ALA | 0 | 0.040 | 0.026 | 28.705 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | ARG | 1 | 0.838 | 0.904 | 30.574 | 8.964 | 8.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | SER | 0 | -0.078 | -0.043 | 32.190 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | VAL | 0 | 0.032 | 0.016 | 30.111 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | ALA | 0 | -0.024 | -0.002 | 29.473 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | CYS | 0 | -0.047 | -0.026 | 28.964 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | ASP | -1 | -0.654 | -0.807 | 29.597 | -10.514 | -10.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | LEU | 0 | -0.056 | -0.022 | 28.682 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | VAL | 0 | -0.006 | -0.002 | 24.504 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | ASN | 0 | -0.022 | -0.029 | 19.296 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | ARG | 1 | 0.787 | 0.882 | 18.455 | 14.598 | 14.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | GLY | 0 | 0.027 | 0.020 | 16.709 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | LEU | 0 | -0.018 | -0.013 | 13.722 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | ALA | 0 | -0.004 | -0.002 | 8.436 | -1.032 | -1.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | TYR | 0 | 0.055 | 0.017 | 7.370 | 1.607 | 1.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | ASP | -1 | -0.836 | -0.894 | 6.836 | -26.750 | -26.750 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | ASP | -1 | -0.812 | -0.895 | 8.472 | -18.288 | -18.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | LYS | 1 | 0.795 | 0.886 | 11.196 | 20.029 | 20.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | THR | 0 | -0.049 | -0.028 | 8.692 | 0.932 | 0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | PRO | 0 | 0.026 | 0.024 | 9.766 | -0.921 | -0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | SER | 0 | 0.017 | -0.006 | 8.169 | -1.853 | -1.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | LEU | 0 | -0.014 | 0.008 | 8.224 | 1.782 | 1.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | ILE | 0 | -0.021 | -0.004 | 9.422 | -1.956 | -1.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | ILE | 0 | -0.030 | -0.010 | 8.795 | 0.993 | 0.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | LYS | 1 | 0.829 | 0.886 | 12.017 | 15.042 | 15.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | THR | 0 | 0.027 | 0.002 | 15.550 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | GLN | 0 | -0.065 | -0.039 | 18.026 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | LEU | 0 | 0.037 | 0.019 | 21.731 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | ASP | -1 | -0.844 | -0.935 | 24.177 | -12.434 | -12.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | GLY | 0 | 0.031 | 0.027 | 22.981 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | HIS | 0 | -0.041 | -0.032 | 20.253 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | LEU | 0 | -0.016 | -0.005 | 12.650 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | VAL | 0 | -0.006 | -0.018 | 16.020 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | ALA | 0 | 0.006 | 0.020 | 11.908 | -1.249 | -1.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | LEU | 0 | 0.010 | 0.002 | 13.549 | 1.284 | 1.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | ASN | 0 | 0.019 | 0.003 | 13.177 | -2.156 | -2.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | ALA | 0 | 0.031 | 0.003 | 11.785 | 0.898 | 0.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | LYS | 1 | 0.910 | 0.962 | 13.836 | 17.106 | 17.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | THR | 0 | -0.018 | -0.022 | 16.624 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | GLY | 0 | 0.037 | 0.019 | 17.742 | 0.626 | 0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | GLU | -1 | -0.893 | -0.920 | 18.074 | -13.756 | -13.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | GLU | -1 | -0.876 | -0.949 | 17.576 | -14.748 | -14.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | PHE | 0 | -0.047 | -0.020 | 11.610 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | TRP | 0 | -0.005 | -0.021 | 10.375 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | LYS | 1 | 0.868 | 0.944 | 16.275 | 12.526 | 12.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | VAL | 0 | -0.002 | 0.008 | 16.075 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | GLU | -1 | -0.922 | -0.962 | 18.979 | -12.332 | -12.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | ASN | 0 | -0.023 | -0.015 | 18.303 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | GLY | 0 | 0.028 | 0.002 | 20.589 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | ASP | -1 | -0.777 | -0.867 | 24.039 | -10.316 | -10.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | ILE | 0 | 0.044 | 0.023 | 27.668 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | LYS | 1 | 0.818 | 0.887 | 30.062 | 10.434 | 10.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | VAL | 0 | -0.054 | -0.033 | 29.514 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | GLY | 0 | 0.014 | 0.006 | 31.165 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | GLN | 0 | -0.033 | -0.005 | 25.524 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | THR | 0 | 0.036 | 0.017 | 25.260 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | LEU | 0 | -0.065 | -0.027 | 18.490 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | THR | 0 | 0.021 | 0.013 | 21.798 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | GLN | 0 | 0.038 | 0.035 | 15.859 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | ALA | 0 | 0.028 | 0.044 | 13.849 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | PRO | 0 | -0.003 | 0.005 | 11.609 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | TYR | 0 | -0.008 | -0.010 | 7.423 | -2.497 | -2.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | ALA | 0 | 0.018 | 0.006 | 6.255 | -4.693 | -4.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | ILE | 0 | -0.029 | -0.018 | 8.176 | 2.509 | 2.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | VAL | 0 | -0.006 | -0.008 | 10.746 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | GLY | 0 | 0.041 | 0.027 | 14.374 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | SER | 0 | 0.035 | 0.008 | 17.500 | 0.817 | 0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | SER | 0 | -0.028 | -0.029 | 21.227 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | GLY | 0 | 0.112 | 0.052 | 24.206 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | ALA | 0 | 0.010 | 0.022 | 27.717 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | GLU | -1 | -0.783 | -0.883 | 29.319 | -10.533 | -10.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | LEU | 0 | -0.036 | -0.005 | 30.600 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | GLY | 0 | 0.004 | 0.007 | 32.547 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | VAL | 0 | -0.067 | -0.024 | 26.032 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | ARG | 1 | 0.759 | 0.868 | 26.342 | 11.653 | 11.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | GLY | 0 | -0.030 | -0.019 | 23.955 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | HIS | 0 | -0.042 | -0.029 | 19.905 | 0.726 | 0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | VAL | 0 | -0.013 | 0.007 | 14.683 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | THR | 0 | -0.041 | -0.030 | 15.502 | 1.220 | 1.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | ALA | 0 | 0.031 | 0.038 | 10.715 | -1.283 | -1.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | TYR | 0 | 0.007 | -0.020 | 11.198 | 1.933 | 1.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | ASN | 0 | 0.021 | 0.010 | 8.859 | -4.418 | -4.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | VAL | 0 | 0.011 | -0.006 | 5.320 | 2.464 | 2.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | ARG | 1 | 0.786 | 0.872 | 6.093 | 33.330 | 33.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | THR | 0 | -0.045 | -0.045 | 10.338 | 1.002 | 1.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | GLY | 0 | 0.029 | 0.026 | 12.311 | 1.378 | 1.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | GLU | -1 | -0.926 | -0.931 | 13.451 | -17.987 | -17.987 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | GLN | 0 | -0.036 | -0.029 | 13.432 | -1.274 | -1.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | ALA | 0 | 0.003 | 0.009 | 11.963 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | TRP | 0 | -0.028 | -0.025 | 11.046 | 1.881 | 1.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | ARG | 1 | 0.869 | 0.929 | 15.777 | 14.682 | 14.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | TYR | 0 | -0.060 | 0.011 | 16.505 | 1.168 | 1.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | TYR | 0 | -0.012 | -0.015 | 19.998 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | ALA | 0 | 0.002 | -0.003 | 22.201 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | THR | 0 | 0.025 | 0.006 | 23.732 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | GLY | 0 | 0.067 | 0.023 | 26.914 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | PRO | 0 | 0.000 | -0.011 | 28.620 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | ASP | -1 | -0.774 | -0.879 | 25.958 | -11.869 | -11.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | ALA | 0 | -0.030 | -0.013 | 24.213 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | GLU | -1 | -0.836 | -0.904 | 23.379 | -12.045 | -12.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | ILE | 0 | -0.011 | 0.020 | 22.301 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | GLY | 0 | 0.053 | 0.021 | 19.950 | -0.909 | -0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | LEU | 0 | -0.043 | -0.019 | 19.462 | -0.890 | -0.890 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | ALA | 0 | 0.020 | 0.019 | 18.760 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | ASP | -1 | -0.931 | -0.972 | 20.783 | -12.774 | -12.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | ASP | -1 | -0.889 | -0.935 | 20.521 | -15.161 | -15.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | PHE | 0 | 0.023 | 0.029 | 20.948 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | ASN | 0 | -0.010 | -0.019 | 22.180 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | SER | 0 | -0.066 | -0.035 | 23.345 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | ALA | 0 | -0.018 | -0.004 | 23.971 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | ASN | 0 | -0.061 | -0.034 | 24.358 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | PRO | 0 | 0.042 | 0.029 | 27.153 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | HIS | 0 | -0.027 | -0.010 | 29.122 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | TYR | 0 | -0.034 | -0.037 | 24.108 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | GLY | 0 | 0.001 | 0.000 | 28.815 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | GLN | 0 | -0.045 | -0.054 | 26.578 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 223 | LYS | 1 | 1.006 | 0.999 | 27.214 | 11.157 | 11.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | GLY | 0 | 0.011 | 0.002 | 29.264 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | LEU | 0 | -0.017 | -0.001 | 29.530 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | GLY | 0 | 0.040 | 0.046 | 28.514 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | THR | 0 | -0.066 | -0.033 | 29.341 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | ALA | 0 | 0.018 | -0.004 | 32.860 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | THR | 0 | -0.069 | -0.026 | 32.011 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | TRP | 0 | 0.011 | 0.014 | 30.531 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | GLU | -1 | -0.877 | -0.930 | 35.973 | -7.470 | -7.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | GLY | 0 | -0.001 | -0.006 | 38.937 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | ASP | -1 | -0.803 | -0.919 | 36.302 | -9.086 | -9.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | ALA | 0 | -0.020 | 0.004 | 35.553 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | TRP | 0 | 0.056 | 0.039 | 30.042 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | LYS | 1 | 0.789 | 0.894 | 30.820 | 8.760 | 8.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | ILE | 0 | -0.018 | -0.001 | 31.347 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | GLY | 0 | 0.055 | 0.031 | 31.410 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | GLY | 0 | 0.007 | 0.008 | 28.937 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | GLY | 0 | 0.034 | 0.006 | 25.662 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | THR | 0 | -0.065 | -0.033 | 23.310 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | ASN | 0 | 0.012 | 0.006 | 16.754 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | TRP | 0 | 0.029 | 0.010 | 19.406 | -0.782 | -0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | GLY | 0 | 0.030 | 0.029 | 19.055 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | TRP | 0 | -0.058 | -0.058 | 14.607 | -1.130 | -1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | TYR | 0 | -0.038 | -0.034 | 10.683 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | ALA | 0 | 0.015 | 0.026 | 9.993 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | ASP | -1 | -0.721 | -0.835 | 8.119 | -27.757 | -27.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | ALA | 0 | -0.039 | -0.006 | 6.048 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | ALA | 0 | -0.029 | -0.018 | 9.463 | 1.830 | 1.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | ASN | 0 | -0.045 | -0.023 | 6.676 | -4.903 | -4.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | LEU | 0 | 0.001 | 0.013 | 8.629 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | ILE | 0 | -0.021 | -0.011 | 7.904 | -2.488 | -2.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | TYR | 0 | -0.008 | -0.037 | 10.136 | 2.170 | 2.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | TYR | 0 | 0.027 | 0.001 | 13.246 | -0.882 | -0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | GLY | 0 | 0.056 | 0.037 | 15.818 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | SER | 0 | -0.046 | -0.052 | 19.621 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | GLY | 0 | 0.027 | 0.008 | 21.939 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | ASN | 0 | 0.038 | -0.016 | 24.997 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | PRO | 0 | -0.016 | 0.006 | 28.789 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | ALA | 0 | -0.026 | 0.012 | 30.779 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 264 | PRO | 0 | -0.012 | -0.009 | 33.119 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | TRP | 0 | -0.020 | -0.045 | 32.573 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | ASN | 0 | -0.032 | -0.035 | 36.404 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | GLU | -1 | -0.719 | -0.826 | 38.210 | -7.925 | -7.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | THR | 0 | -0.020 | -0.035 | 39.225 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | MET | 0 | -0.094 | -0.031 | 40.088 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | ARG | 1 | 0.724 | 0.864 | 34.720 | 9.197 | 9.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | PRO | 0 | 0.042 | 0.036 | 37.572 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | GLY | 0 | 0.022 | 0.013 | 37.312 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | ASP | -1 | -0.813 | -0.938 | 32.795 | -9.709 | -9.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | ASN | 0 | -0.015 | -0.005 | 32.099 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | LYS | 1 | 0.830 | 0.915 | 28.712 | 10.247 | 10.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | TRP | 0 | -0.018 | -0.007 | 23.956 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | THR | 0 | 0.020 | 0.026 | 24.013 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | MET | 0 | -0.065 | 0.023 | 25.883 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | THR | 0 | -0.040 | -0.032 | 21.710 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | ILE | 0 | -0.007 | 0.009 | 18.855 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | THR | 0 | -0.024 | -0.026 | 17.146 | 0.629 | 0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | ALA | 0 | 0.009 | 0.016 | 14.732 | -1.269 | -1.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | ARG | 1 | 0.800 | 0.873 | 13.196 | 19.586 | 19.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | ASP | -1 | -0.750 | -0.838 | 11.184 | -29.448 | -29.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | ALA | 0 | -0.015 | -0.005 | 6.765 | 0.823 | 0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | ASP | -1 | -0.784 | -0.863 | 7.496 | -41.746 | -41.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | THR | 0 | -0.049 | -0.054 | 10.024 | 2.562 | 2.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | GLY | 0 | 0.042 | 0.019 | 12.515 | 1.755 | 1.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | LYS | 1 | 0.882 | 0.944 | 14.034 | 17.465 | 17.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | MET | 0 | -0.026 | -0.006 | 15.631 | -0.742 | -0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | LYS | 1 | 0.895 | 0.933 | 16.005 | 18.252 | 18.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | PHE | 0 | 0.003 | -0.014 | 16.884 | 0.853 | 0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | GLY | 0 | 0.018 | -0.001 | 19.207 | -0.840 | -0.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | TYR | 0 | -0.043 | -0.014 | 21.907 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | GLN | 0 | -0.010 | -0.001 | 24.178 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 296 | LYS | 1 | 0.749 | 0.875 | 22.719 | 14.121 | 14.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | THR | 0 | 0.007 | -0.002 | 27.818 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | PRO | 0 | -0.006 | 0.010 | 30.696 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | HIS | 1 | 0.814 | 0.901 | 32.377 | 8.945 | 8.945 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | ASP | -1 | -0.771 | -0.906 | 31.880 | -9.718 | -9.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | GLU | -1 | -0.776 | -0.850 | 33.977 | -8.128 | -8.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | TRP | 0 | -0.007 | -0.007 | 34.515 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | ASP | -1 | -0.763 | -0.905 | 30.785 | -10.631 | -10.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | PHE | 0 | -0.013 | -0.013 | 30.056 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | ALA | 0 | -0.024 | -0.024 | 26.634 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | GLY | 0 | 0.043 | 0.037 | 24.744 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | VAL | 0 | -0.045 | -0.035 | 20.993 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | ASN | 0 | -0.061 | -0.052 | 19.868 | -0.854 | -0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 309 | VAL | 0 | -0.001 | 0.002 | 16.775 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 310 | ILE | 0 | -0.009 | 0.020 | 15.271 | 0.832 | 0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 311 | MET | 0 | -0.020 | 0.011 | 14.972 | -0.951 | -0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 312 | LEU | 0 | -0.039 | -0.009 | 11.107 | 0.877 | 0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 313 | SER | 0 | -0.030 | -0.011 | 15.006 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 314 | GLU | -1 | -0.896 | -0.960 | 16.473 | -18.249 | -18.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 315 | GLN | 0 | -0.010 | 0.002 | 18.392 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 316 | THR | 0 | -0.033 | -0.025 | 22.221 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 317 | ASP | -1 | -0.713 | -0.827 | 25.376 | -11.376 | -11.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 318 | LYS | 1 | 0.895 | 0.923 | 27.114 | 10.557 | 10.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 319 | THR | 0 | -0.116 | -0.073 | 29.195 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 320 | GLY | 0 | 0.006 | 0.007 | 29.804 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 321 | LYS | 1 | 0.910 | 0.966 | 23.689 | 12.862 | 12.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 322 | LYS | 1 | 0.885 | 0.956 | 20.692 | 13.653 | 13.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 323 | ARG | 1 | 0.762 | 0.841 | 20.652 | 13.106 | 13.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 324 | LYS | 1 | 0.896 | 0.962 | 12.769 | 22.464 | 22.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 325 | LEU | 0 | -0.003 | -0.004 | 17.347 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 326 | LEU | 0 | 0.008 | -0.001 | 16.128 | -1.547 | -1.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 327 | THR | 0 | 0.014 | -0.009 | 17.637 | 0.892 | 0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 328 | HIS | 0 | -0.023 | -0.012 | 19.215 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 329 | PRO | 0 | 0.031 | 0.025 | 21.260 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 330 | ASP | -1 | -0.756 | -0.869 | 24.145 | -12.706 | -12.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 331 | ARG | 1 | 0.803 | 0.914 | 25.824 | 11.640 | 11.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 332 | ASN | 0 | 0.018 | -0.029 | 28.457 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 333 | GLY | 0 | 0.032 | 0.018 | 30.132 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 334 | ILE | 0 | -0.053 | -0.013 | 28.349 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 335 | VAL | 0 | -0.015 | -0.006 | 24.412 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 336 | TYR | 0 | 0.043 | 0.019 | 23.788 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 337 | THR | 0 | 0.010 | 0.008 | 21.772 | -0.732 | -0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 338 | LEU | 0 | 0.006 | 0.003 | 20.686 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 339 | ASP | -1 | -0.794 | -0.885 | 19.625 | -16.431 | -16.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 340 | ARG | 1 | 0.797 | 0.892 | 11.738 | 23.596 | 23.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 341 | GLU | -1 | -0.894 | -0.944 | 15.439 | -20.190 | -20.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 342 | ASN | 0 | -0.055 | -0.052 | 17.154 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 343 | GLY | 0 | 0.065 | 0.046 | 20.191 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 344 | ASP | -1 | -0.778 | -0.846 | 21.430 | -12.307 | -12.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 345 | LEU | 0 | -0.021 | -0.001 | 23.940 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 346 | ILE | 0 | -0.077 | -0.033 | 23.928 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 347 | SER | 0 | -0.032 | -0.037 | 26.441 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 348 | ALA | 0 | 0.010 | -0.001 | 26.983 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 349 | ASP | -1 | -0.748 | -0.822 | 29.059 | -10.363 | -10.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 350 | LYS | 1 | 0.851 | 0.931 | 30.363 | 8.281 | 8.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 351 | LEU | 0 | 0.007 | 0.016 | 27.422 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 352 | ASP | -1 | -0.764 | -0.851 | 31.463 | -8.495 | -8.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 353 | ASP | -1 | -0.836 | -0.902 | 35.200 | -8.102 | -8.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 354 | THR | 0 | -0.028 | -0.026 | 38.335 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 355 | VAL | 0 | -0.047 | 0.002 | 34.004 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 356 | ASN | 0 | -0.011 | -0.009 | 37.386 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 357 | VAL | 0 | 0.039 | 0.038 | 35.419 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 358 | PHE | 0 | 0.008 | -0.002 | 32.372 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 359 | LYS | 1 | 0.917 | 0.968 | 37.907 | 7.344 | 7.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 360 | THR | 0 | -0.017 | -0.022 | 36.531 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 361 | VAL | 0 | 0.050 | 0.027 | 30.731 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 362 | ASP | -1 | -0.851 | -0.893 | 34.096 | -8.956 | -8.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 363 | LEU | 0 | 0.026 | -0.001 | 30.254 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 364 | LYS | 1 | 0.904 | 0.959 | 31.713 | 8.379 | 8.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 365 | THR | 0 | -0.045 | -0.056 | 33.042 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 366 | GLY | 0 | 0.049 | 0.027 | 30.255 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 367 | LEU | 0 | -0.001 | 0.016 | 30.963 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 368 | PRO | 0 | 0.000 | 0.012 | 32.027 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 369 | VAL | 0 | -0.026 | -0.023 | 34.473 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 370 | ARG | 1 | 0.750 | 0.847 | 35.548 | 8.872 | 8.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 371 | ASP | -1 | -0.865 | -0.941 | 39.510 | -7.129 | -7.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 372 | PRO | 0 | -0.054 | -0.042 | 42.463 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 373 | GLU | -1 | -0.921 | -0.929 | 44.443 | -6.708 | -6.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 374 | TYR | 0 | -0.055 | -0.041 | 41.518 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 375 | GLY | 0 | 0.040 | 0.031 | 40.801 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 376 | THR | 0 | -0.136 | -0.092 | 39.760 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 377 | ARG | 1 | 0.945 | 0.968 | 42.468 | 6.813 | 6.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 378 | MET | 0 | -0.030 | -0.010 | 44.416 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 379 | ASP | -1 | -0.924 | -0.961 | 46.729 | -6.426 | -6.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 380 | HIS | 0 | 0.000 | -0.002 | 45.817 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 381 | LYS | 1 | 0.867 | 0.957 | 46.799 | 6.622 | 6.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 382 | GLY | 0 | 0.021 | 0.017 | 44.757 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 383 | THR | 0 | -0.012 | -0.022 | 45.378 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 384 | ASP | -1 | -0.841 | -0.908 | 44.053 | -7.013 | -7.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 385 | ILE | 0 | -0.027 | 0.019 | 38.679 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 386 | CYS | 0 | -0.037 | 0.017 | 36.640 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 387 | PRO | 0 | 0.013 | -0.012 | 32.848 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 388 | SER | 0 | 0.064 | -0.003 | 35.654 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 389 | ALA | 0 | 0.094 | 0.045 | 33.697 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 390 | MET | 0 | -0.100 | -0.035 | 31.532 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 391 | GLY | 0 | 0.036 | 0.031 | 30.203 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 392 | TYR | 0 | -0.006 | -0.028 | 31.258 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 393 | HIS | 1 | 0.838 | 0.911 | 22.936 | 13.008 | 13.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 394 | ASN | 0 | 0.009 | 0.008 | 26.070 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 395 | GLN | 0 | 0.023 | -0.002 | 22.278 | -0.955 | -0.955 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 396 | GLY | 0 | 0.036 | 0.053 | 21.340 | -0.696 | -0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 397 | HIS | 1 | 0.780 | 0.898 | 14.452 | 19.057 | 19.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 398 | ASP | -1 | -0.768 | -0.877 | 19.719 | -13.218 | -13.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 399 | SER | 0 | -0.011 | -0.024 | 18.794 | -0.845 | -0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 400 | TYR | 0 | 0.014 | -0.004 | 17.828 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 401 | ASP | -1 | -0.815 | -0.900 | 19.046 | -13.935 | -13.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 402 | PRO | 0 | 0.000 | -0.021 | 17.580 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 403 | GLN | 0 | -0.046 | -0.012 | 20.429 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 404 | LYS | 1 | 0.769 | 0.851 | 23.598 | 11.596 | 11.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 405 | GLN | 0 | -0.017 | 0.008 | 22.847 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 406 | LEU | 0 | -0.033 | -0.004 | 23.813 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 407 | PHE | 0 | 0.024 | 0.003 | 19.067 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 408 | PHE | 0 | -0.008 | -0.017 | 23.105 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 409 | MET | 0 | -0.022 | 0.007 | 24.006 | -0.573 | -0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 410 | GLY | 0 | 0.016 | -0.007 | 25.409 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 411 | ILE | 0 | -0.037 | -0.016 | 27.082 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 412 | ASN | 0 | -0.047 | -0.038 | 29.439 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 413 | HIS | 0 | -0.026 | -0.010 | 32.349 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 414 | ILE | 0 | 0.005 | 0.001 | 33.873 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 416 | MET | 0 | -0.032 | 0.012 | 37.126 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 417 | ASP | -1 | -0.793 | -0.860 | 41.169 | -6.923 | -6.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 418 | TRP | 0 | -0.023 | -0.038 | 36.186 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 419 | GLU | -1 | -0.891 | -0.948 | 42.796 | -6.573 | -6.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 420 | PRO | 0 | -0.020 | 0.007 | 41.841 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 421 | PHE | 0 | 0.020 | -0.004 | 42.731 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 422 | MET | 0 | 0.031 | 0.011 | 43.567 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 423 | LEU | 0 | -0.033 | -0.006 | 39.911 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 424 | PRO | 0 | 0.001 | 0.001 | 42.860 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 425 | TYR | 0 | 0.034 | 0.022 | 33.506 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 426 | ARG | 1 | 0.919 | 0.942 | 38.522 | 8.011 | 8.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 427 | ALA | 0 | 0.025 | 0.017 | 35.119 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 428 | GLY | 0 | 0.021 | 0.010 | 34.344 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 429 | GLN | 0 | -0.054 | -0.013 | 35.368 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 430 | PHE | 0 | 0.009 | -0.002 | 33.374 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 431 | PHE | 0 | -0.030 | -0.038 | 34.930 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 432 | VAL | 0 | 0.034 | 0.022 | 35.583 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 433 | GLY | 0 | 0.064 | 0.014 | 37.468 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 434 | ALA | 0 | 0.005 | 0.008 | 39.265 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 435 | THR | 0 | -0.025 | 0.002 | 40.993 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 436 | LEU | 0 | 0.004 | 0.004 | 37.393 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 437 | TRP | 0 | 0.020 | -0.003 | 41.803 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 438 | MET | 0 | -0.023 | 0.013 | 35.713 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 439 | TYR | 0 | -0.048 | -0.061 | 40.778 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 440 | PRO | 0 | -0.027 | -0.009 | 40.058 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 441 | GLY | 0 | 0.042 | 0.016 | 39.718 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 442 | PRO | 0 | -0.007 | -0.031 | 40.908 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 443 | LYS | 1 | 0.790 | 0.868 | 38.945 | 8.290 | 8.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 444 | GLY | 0 | -0.020 | 0.002 | 41.824 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 445 | ASP | -1 | -0.838 | -0.909 | 42.446 | -6.550 | -6.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 446 | ARG | 1 | 0.859 | 0.902 | 45.055 | 6.982 | 6.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 447 | GLN | 0 | -0.034 | -0.005 | 45.958 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 448 | ASN | 0 | -0.063 | -0.057 | 47.929 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 449 | TYR | 0 | -0.001 | 0.004 | 42.904 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 450 | LEU | 0 | -0.012 | 0.002 | 41.742 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 451 | GLY | 0 | -0.007 | 0.000 | 39.735 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 452 | LEU | 0 | 0.021 | 0.019 | 36.434 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 453 | GLY | 0 | 0.027 | 0.027 | 33.905 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 454 | GLN | 0 | -0.040 | -0.041 | 32.826 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 455 | ILE | 0 | -0.040 | -0.003 | 27.935 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 456 | LYS | 1 | 0.820 | 0.897 | 29.489 | 9.880 | 9.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 457 | ALA | 0 | 0.016 | 0.029 | 27.817 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 458 | TYR | 0 | -0.038 | -0.056 | 25.041 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 459 | ASN | 0 | 0.054 | 0.027 | 26.192 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 460 | ALA | 0 | 0.036 | 0.019 | 23.865 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 461 | ILE | 0 | -0.051 | 0.005 | 24.454 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 462 | THR | 0 | -0.034 | -0.066 | 27.891 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 463 | ASN | 0 | -0.041 | -0.021 | 29.768 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 464 | GLU | -1 | -0.870 | -0.895 | 31.216 | -9.203 | -9.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 465 | TYR | 0 | -0.044 | -0.049 | 29.576 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 466 | LYS | 1 | 0.882 | 0.942 | 31.007 | 10.144 | 10.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 467 | TRP | 0 | -0.011 | -0.001 | 29.462 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 468 | GLN | 0 | -0.016 | -0.013 | 32.668 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 469 | HIS | 0 | 0.020 | 0.022 | 34.396 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 470 | MET | 0 | 0.013 | 0.024 | 35.150 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 471 | GLU | -1 | -0.791 | -0.882 | 33.220 | -9.160 | -9.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 472 | ARG | 1 | 0.844 | 0.932 | 36.412 | 7.959 | 7.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 473 | PHE | 0 | 0.041 | 0.004 | 35.488 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 474 | SER | 0 | 0.030 | -0.009 | 31.644 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 475 | VAL | 0 | -0.052 | -0.001 | 27.419 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 476 | TRP | 0 | 0.065 | 0.014 | 27.088 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 477 | GLY | 0 | 0.002 | 0.015 | 24.766 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 478 | GLY | 0 | -0.006 | 0.004 | 22.560 | -0.684 | -0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 479 | THR | 0 | -0.097 | -0.067 | 22.002 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 480 | LEU | 0 | 0.006 | 0.025 | 19.514 | -0.804 | -0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 481 | ALA | 0 | 0.008 | 0.016 | 20.772 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 482 | THR | 0 | 0.014 | -0.006 | 21.049 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 483 | ALA | 0 | 0.043 | 0.029 | 22.755 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 484 | GLY | 0 | 0.009 | 0.010 | 24.445 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 485 | ASN | 0 | -0.012 | 0.000 | 26.860 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 486 | LEU | 0 | 0.004 | 0.033 | 27.218 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 487 | VAL | 0 | -0.029 | -0.014 | 24.588 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 488 | PHE | 0 | 0.005 | 0.001 | 24.993 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 489 | TYR | 0 | -0.015 | -0.048 | 25.237 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 490 | GLY | 0 | 0.062 | 0.041 | 26.935 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 491 | THR | 0 | -0.050 | -0.058 | 28.587 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 492 | LEU | 0 | 0.068 | 0.034 | 30.910 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 493 | ASP | -1 | -0.797 | -0.883 | 33.050 | -8.580 | -8.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 494 | GLY | 0 | 0.018 | 0.020 | 33.370 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 495 | PHE | 0 | -0.036 | -0.027 | 33.510 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 496 | LEU | 0 | 0.047 | 0.041 | 27.162 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 497 | LYS | 1 | 0.808 | 0.890 | 30.248 | 9.539 | 9.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 498 | ALA | 0 | 0.052 | 0.027 | 29.649 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 499 | ARG | 1 | 0.814 | 0.886 | 30.140 | 9.692 | 9.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 500 | ASN | 0 | 0.107 | 0.062 | 30.244 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 501 | SER | 0 | 0.031 | 0.002 | 26.862 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 502 | ASP | -1 | -0.834 | -0.891 | 29.391 | -10.427 | -10.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 503 | THR | 0 | -0.032 | -0.033 | 31.758 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 504 | GLY | 0 | 0.032 | 0.015 | 32.766 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 505 | GLU | -1 | -0.950 | -0.970 | 33.739 | -8.099 | -8.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 506 | LEU | 0 | -0.046 | -0.024 | 34.349 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 507 | VAL | 0 | 0.024 | 0.020 | 33.556 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 508 | TRP | 0 | -0.006 | -0.005 | 30.710 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 509 | LYS | 1 | 0.888 | 0.948 | 33.775 | 8.090 | 8.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 510 | HIS | 0 | 0.035 | 0.038 | 33.200 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 511 | LYS | 1 | 0.857 | 0.937 | 34.125 | 8.337 | 8.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 512 | LEU | 0 | 0.012 | 0.011 | 29.331 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 513 | PRO | 0 | 0.015 | -0.001 | 32.090 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 514 | SER | 0 | -0.024 | -0.013 | 32.275 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 515 | GLY | 0 | -0.002 | -0.003 | 32.100 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 516 | VAL | 0 | -0.038 | -0.019 | 26.553 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 517 | ILE | 0 | -0.016 | 0.005 | 26.021 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 518 | GLY | 0 | 0.039 | 0.028 | 22.523 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 519 | TYR | 0 | -0.037 | -0.006 | 15.210 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 520 | PRO | 0 | -0.037 | -0.027 | 21.131 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 521 | MET | 0 | -0.030 | 0.008 | 16.948 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 522 | THR | 0 | -0.052 | -0.054 | 18.586 | 0.946 | 0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 523 | TYR | 0 | 0.061 | 0.020 | 17.770 | -0.983 | -0.983 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 524 | GLU | -1 | -0.847 | -0.896 | 19.186 | -13.124 | -13.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 525 | HIS | 0 | -0.008 | -0.022 | 19.872 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 526 | LYS | 1 | 0.909 | 0.941 | 21.978 | 11.977 | 11.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 527 | GLY | 0 | 0.017 | 0.017 | 23.786 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 528 | VAL | 0 | -0.045 | -0.003 | 25.324 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 529 | GLN | 0 | 0.018 | -0.008 | 23.019 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 530 | TYR | 0 | 0.032 | 0.016 | 22.999 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 531 | ILE | 0 | -0.036 | -0.010 | 22.779 | -0.673 | -0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 532 | ALA | 0 | 0.033 | 0.020 | 21.856 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 533 | VAL | 0 | -0.030 | -0.018 | 22.690 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 534 | MET | 0 | 0.026 | 0.030 | 22.012 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 535 | SER | 0 | -0.047 | -0.030 | 24.830 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 536 | GLY | 0 | 0.030 | -0.001 | 28.632 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 537 | VAL | 0 | -0.031 | 0.003 | 29.089 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 538 | GLY | 0 | 0.037 | -0.006 | 30.805 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 539 | GLY | 0 | 0.013 | -0.001 | 28.893 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 540 | TRP | 0 | -0.030 | -0.038 | 29.490 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 541 | PRO | 0 | 0.002 | -0.005 | 30.701 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 542 | GLY | 0 | 0.013 | 0.018 | 32.754 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 543 | VAL | 0 | -0.023 | -0.003 | 33.742 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 544 | GLY | 0 | 0.039 | 0.019 | 35.935 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 545 | LEU | 0 | -0.001 | 0.008 | 36.500 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 546 | VAL | 0 | -0.061 | -0.054 | 33.567 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 547 | PHE | 0 | -0.082 | -0.055 | 33.679 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 548 | ASP | -1 | -0.907 | -0.927 | 39.266 | -6.978 | -6.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 549 | LEU | 0 | -0.023 | 0.000 | 39.542 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 550 | GLN | 0 | 0.002 | -0.019 | 43.347 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 551 | ASP | -1 | -0.858 | -0.898 | 45.251 | -6.989 | -6.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 552 | PRO | 0 | -0.027 | -0.027 | 44.057 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 553 | THR | 0 | -0.019 | -0.034 | 43.060 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 554 | ALA | 0 | 0.023 | 0.022 | 41.775 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 555 | GLY | 0 | 0.008 | -0.012 | 37.441 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 556 | LEU | 0 | 0.006 | -0.002 | 34.011 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 557 | GLY | 0 | 0.090 | 0.046 | 37.606 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 558 | ALA | 0 | -0.014 | -0.006 | 35.834 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 559 | VAL | 0 | -0.006 | -0.003 | 37.890 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 560 | GLY | 0 | 0.018 | 0.013 | 40.567 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 561 | ALA | 0 | -0.047 | -0.010 | 38.605 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 562 | PHE | 0 | 0.012 | -0.016 | 34.603 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 563 | LYS | 1 | 0.874 | 0.955 | 39.530 | 7.134 | 7.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 564 | ASN | 0 | -0.008 | -0.021 | 42.333 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 565 | LEU | 0 | -0.040 | -0.014 | 34.952 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 566 | GLN | 0 | 0.052 | 0.011 | 39.529 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 567 | ASN | 0 | -0.046 | -0.006 | 41.216 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 568 | TYR | 0 | -0.081 | -0.046 | 39.443 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 569 | THR | 0 | -0.026 | -0.016 | 35.428 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 570 | GLN | 0 | 0.063 | 0.045 | 38.003 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 571 | MET | 0 | 0.035 | 0.034 | 34.326 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 572 | GLY | 0 | 0.001 | -0.006 | 32.897 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 573 | GLY | 0 | 0.025 | 0.005 | 28.948 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 574 | SER | 0 | -0.079 | -0.052 | 27.948 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 575 | LEU | 0 | 0.002 | 0.019 | 22.187 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 576 | GLU | -1 | -0.816 | -0.892 | 25.834 | -9.625 | -9.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 577 | VAL | 0 | 0.003 | 0.000 | 24.788 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 578 | PHE | 0 | 0.003 | -0.008 | 26.789 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 579 | SER | 0 | 0.048 | 0.004 | 27.110 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 580 | LEU | 0 | -0.020 | -0.013 | 29.243 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 581 | ASP | -1 | -0.891 | -0.961 | 32.105 | -8.432 | -8.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 582 | GLY | 0 | -0.009 | 0.012 | 32.678 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 583 | LYS | 1 | 0.912 | 0.981 | 30.458 | 9.626 | 9.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 584 | ASN | 0 | 0.003 | -0.006 | 29.457 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 585 | PRO | 0 | -0.011 | -0.009 | 27.425 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 586 | TYR | 0 | -0.036 | -0.036 | 30.226 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 587 | ASP | -1 | -0.881 | -0.935 | 33.507 | -8.748 | -8.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 588 | ASP | -1 | -0.932 | -0.959 | 34.408 | -7.989 | -7.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 589 | VAL | 0 | -0.001 | -0.017 | 35.526 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 590 | ASN | 0 | -0.019 | -0.011 | 37.409 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 591 | VAL | 0 | -0.052 | -0.020 | 30.677 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 592 | GLY | 0 | 0.040 | 0.019 | 33.135 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 593 | GLU | -1 | -0.987 | -0.978 | 34.018 | -7.546 | -7.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 594 | TYR | 0 | -0.103 | -0.055 | 37.560 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 595 | GLU | -1 | -0.957 | -0.983 | 39.608 | -6.628 | -6.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 596 | LYS | 1 | 0.839 | 0.921 | 35.495 | 7.973 | 7.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 597 | GLY | -1 | -0.917 | -0.941 | 39.883 | -6.908 | -6.908 | 0.000 | 0.000 | 0.000 | 0.000 |