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: 134GZ
Calculation Name: 6CAA-A-Other549
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 6CAA
Chain ID: A
UniProt ID: Q9Y6R1
Base Structure: ElectronMicroscopy
Registration Date: 2025-10-12
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 477 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9063202.871068 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8876241.167296 |
| FMO2-HF: Total energy | -186961.703772 |
| FMO2-MP2: Total energy | -187505.93687 |
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:401:GLY)
Summations of interaction energy for
fragment #1(A:401:GLY)
| 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. |
| -8.879 | -5.584 | 0.031 | -1.29 | -2.035 | -0.004 |
Interaction energy analysis for fragmet #1(A:401:GLY)
| 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 | 403 | ILE | 0 | 0.045 | 0.032 | 3.366 | 7.874 | 9.414 | 0.010 | -0.665 | -0.885 | -0.002 |
| 4 | A | 404 | LYS | 1 | 0.894 | 0.942 | 3.328 | 54.785 | 55.157 | 0.003 | -0.097 | -0.277 | 0.000 |
| 126 | A | 526 | ALA | 0 | -0.097 | -0.042 | 3.718 | -12.663 | -12.091 | 0.010 | -0.233 | -0.349 | -0.001 |
| 127 | A | 527 | THR | 0 | -0.103 | -0.054 | 3.847 | -11.216 | -10.613 | 0.009 | -0.227 | -0.386 | -0.001 |
| 128 | A | 528 | ASP | -1 | -0.862 | -0.917 | 4.849 | -44.024 | -43.983 | -0.001 | -0.011 | -0.029 | 0.000 |
| 299 | A | 776 | HIS | 0 | -0.025 | -0.011 | 4.111 | -5.620 | -5.453 | 0.000 | -0.057 | -0.109 | 0.000 |
| 5 | A | 405 | ASP | -1 | -0.806 | -0.901 | 5.994 | -30.809 | -30.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 406 | ILE | 0 | 0.083 | 0.032 | 7.625 | 3.936 | 3.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 407 | LYS | 1 | 0.929 | 0.967 | 8.923 | 34.101 | 34.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 408 | ARG | 1 | 0.852 | 0.921 | 10.021 | 30.520 | 30.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 409 | LYS | 0 | 0.010 | 0.032 | 12.568 | 1.136 | 1.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 410 | ALA | 0 | 0.044 | 0.017 | 13.791 | 1.346 | 1.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 411 | PRO | 0 | -0.078 | -0.037 | 15.467 | 1.134 | 1.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 412 | PHE | 0 | 0.040 | 0.024 | 17.042 | 0.868 | 0.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 413 | PHE | 0 | -0.005 | -0.002 | 15.328 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 414 | ALA | 0 | 0.002 | 0.001 | 20.936 | 0.595 | 0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 415 | SER | 0 | -0.047 | -0.042 | 23.377 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 416 | ASP | -1 | -0.743 | -0.850 | 21.679 | -14.081 | -14.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 417 | PHE | 0 | -0.026 | -0.029 | 23.685 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 418 | TYR | 0 | -0.020 | -0.008 | 27.409 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 419 | ASP | -1 | -0.869 | -0.926 | 27.815 | -10.873 | -10.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 420 | ALA | 0 | -0.055 | -0.009 | 28.570 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 421 | LEU | 0 | 0.011 | 0.014 | 30.474 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 422 | ASN | 0 | -0.008 | 0.000 | 33.877 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 423 | ILE | 0 | 0.057 | 0.016 | 35.618 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 424 | GLN | 0 | 0.019 | 0.016 | 33.542 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 425 | ALA | 0 | 0.026 | 0.028 | 31.827 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 426 | LEU | 0 | 0.023 | 0.006 | 33.013 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 427 | SER | 0 | -0.072 | -0.052 | 35.395 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 428 | ALA | 0 | 0.062 | 0.024 | 31.041 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 429 | ILE | 0 | -0.001 | 0.017 | 31.204 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 430 | LEU | 0 | 0.018 | -0.003 | 33.017 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 431 | PHE | 0 | -0.013 | -0.001 | 33.508 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 432 | ILE | 0 | 0.049 | 0.017 | 28.975 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 433 | TYR | 0 | 0.020 | 0.032 | 31.846 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 434 | LEU | 0 | 0.022 | 0.015 | 33.554 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 435 | ALA | 0 | -0.030 | -0.001 | 32.234 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 436 | THR | 0 | -0.002 | -0.022 | 29.232 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 437 | VAL | 0 | 0.007 | 0.007 | 31.655 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 438 | THR | 0 | 0.011 | -0.014 | 34.736 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 439 | ASN | 0 | -0.035 | -0.035 | 29.209 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 440 | ALA | 0 | 0.014 | 0.016 | 31.901 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 441 | ILE | 0 | 0.034 | 0.026 | 32.815 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 442 | THR | 0 | -0.069 | -0.030 | 34.198 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 443 | PHE | 0 | -0.029 | -0.025 | 29.592 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 444 | GLY | 0 | 0.042 | 0.028 | 33.765 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 445 | GLY | 0 | 0.001 | -0.001 | 35.250 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 446 | LEU | 0 | -0.081 | -0.043 | 35.212 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 447 | LEU | 0 | -0.024 | -0.004 | 31.270 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 448 | GLY | 0 | 0.029 | 0.010 | 34.570 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 449 | ASP | -1 | -0.952 | -0.965 | 37.447 | -7.855 | -7.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 450 | ALA | 0 | -0.081 | -0.040 | 35.396 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 451 | THR | 0 | -0.068 | -0.057 | 33.322 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 452 | ASP | -1 | -0.906 | -0.941 | 36.701 | -7.730 | -7.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 453 | ASN | 0 | -0.034 | -0.031 | 39.629 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 454 | MET | 0 | 0.004 | 0.006 | 34.626 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 455 | GLN | 0 | -0.038 | -0.012 | 35.029 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 456 | GLY | 0 | -0.011 | -0.003 | 38.151 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 457 | VAL | 0 | -0.030 | -0.029 | 36.333 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 458 | LEU | 0 | 0.034 | 0.043 | 35.869 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 459 | GLU | -1 | -0.796 | -0.893 | 31.953 | -9.262 | -9.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 460 | SER | 0 | -0.064 | -0.039 | 31.079 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 461 | PHE | 0 | 0.007 | -0.003 | 30.760 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 462 | LEU | 0 | 0.043 | 0.021 | 29.450 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 463 | GLY | 0 | 0.071 | 0.019 | 27.462 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 464 | THR | 0 | -0.040 | -0.001 | 26.206 | -0.559 | -0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 465 | ALA | 0 | -0.027 | 0.004 | 26.637 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 466 | VAL | 0 | 0.005 | -0.006 | 24.137 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 467 | SER | 0 | -0.027 | -0.040 | 22.013 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 468 | GLY | 0 | 0.061 | 0.016 | 21.316 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 469 | ALA | 0 | -0.022 | -0.011 | 22.550 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 470 | ILE | 0 | -0.037 | -0.019 | 18.282 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 471 | PHE | 0 | 0.009 | 0.006 | 15.111 | -0.961 | -0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 472 | CYS | 0 | -0.094 | -0.046 | 18.414 | -0.648 | -0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 473 | LEU | 0 | -0.024 | 0.009 | 19.489 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 474 | PHE | 0 | -0.001 | -0.017 | 16.538 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 475 | ALA | 0 | 0.029 | 0.023 | 14.312 | -1.153 | -1.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 476 | GLY | 0 | 0.005 | -0.009 | 13.438 | -1.546 | -1.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 477 | GLN | 0 | 0.025 | 0.019 | 14.426 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 478 | PRO | 0 | -0.015 | 0.017 | 17.782 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 479 | LEU | 0 | -0.033 | -0.030 | 19.336 | 0.803 | 0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 480 | THR | 0 | -0.014 | -0.003 | 18.108 | 0.875 | 0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 481 | ILE | 0 | 0.010 | 0.006 | 21.369 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 482 | LEU | 0 | 0.023 | 0.016 | 18.392 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 483 | SER | 0 | -0.009 | -0.016 | 22.497 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 484 | SER | 0 | 0.030 | 0.029 | 24.176 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 485 | THR | 0 | 0.020 | 0.007 | 23.513 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 486 | GLY | 0 | 0.024 | 0.013 | 26.586 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 487 | PRO | 0 | -0.015 | -0.030 | 24.925 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 488 | VAL | 0 | 0.035 | 0.026 | 23.718 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 489 | LEU | 0 | 0.055 | 0.045 | 26.492 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 490 | VAL | 0 | -0.055 | -0.030 | 29.863 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 491 | PHE | 0 | 0.022 | -0.001 | 26.359 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 492 | GLU | -1 | -0.812 | -0.907 | 28.106 | -10.765 | -10.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 493 | ARG | 1 | 0.962 | 0.992 | 30.499 | 8.929 | 8.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 494 | LEU | 0 | -0.026 | 0.000 | 30.855 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 495 | LEU | 0 | -0.017 | -0.015 | 28.058 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 496 | PHE | 0 | 0.047 | 0.020 | 31.942 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 497 | ASN | 0 | -0.050 | -0.048 | 34.953 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 498 | PHE | 0 | -0.060 | -0.027 | 31.778 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 499 | SER | 0 | 0.050 | 0.032 | 34.402 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 500 | LYS | 1 | 0.896 | 0.961 | 36.340 | 7.673 | 7.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 501 | ASP | -1 | -0.898 | -0.952 | 38.562 | -8.008 | -8.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 502 | ASN | 0 | -0.039 | -0.016 | 40.052 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 503 | ASN | 0 | -0.032 | -0.009 | 35.590 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 504 | PHE | 0 | -0.104 | -0.053 | 36.032 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 505 | ASP | -1 | -0.866 | -0.933 | 33.238 | -9.132 | -9.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 506 | TYR | 0 | 0.009 | -0.014 | 32.906 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 507 | LEU | 0 | -0.019 | -0.007 | 31.640 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 508 | GLU | -1 | -0.765 | -0.900 | 29.889 | -9.663 | -9.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 509 | PHE | 0 | 0.023 | 0.010 | 29.345 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 510 | ARG | 1 | 0.863 | 0.908 | 27.499 | 10.119 | 10.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 511 | LEU | 0 | 0.009 | 0.019 | 25.384 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 512 | TRP | 0 | -0.003 | 0.003 | 23.116 | -0.889 | -0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 513 | ILE | 0 | -0.031 | 0.000 | 23.208 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 514 | GLY | 0 | 0.040 | 0.041 | 21.527 | -0.719 | -0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 515 | LEU | 0 | -0.020 | -0.018 | 19.631 | -0.985 | -0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 516 | TRP | 0 | -0.005 | -0.014 | 18.303 | -0.858 | -0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 517 | SER | 0 | -0.024 | -0.022 | 17.696 | -0.931 | -0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 518 | ALA | 0 | 0.045 | 0.016 | 15.478 | -1.237 | -1.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 519 | PHE | 0 | -0.033 | -0.015 | 13.684 | -1.832 | -1.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 520 | LEU | 0 | 0.024 | 0.003 | 12.865 | -1.616 | -1.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 521 | CYS | 0 | 0.006 | 0.012 | 11.315 | -1.573 | -1.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 522 | LEU | 0 | -0.018 | -0.013 | 9.246 | -3.078 | -3.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 523 | ILE | 0 | 0.005 | 0.009 | 8.019 | -3.862 | -3.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 524 | LEU | 0 | -0.014 | 0.001 | 8.076 | -3.454 | -3.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 525 | VAL | 0 | -0.031 | -0.009 | 5.430 | -4.472 | -4.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 529 | ALA | 0 | 0.003 | 0.017 | 5.918 | 4.148 | 4.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 530 | SER | 0 | -0.104 | -0.077 | 7.865 | 2.302 | 2.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 531 | PHE | 0 | 0.010 | -0.005 | 9.647 | 1.864 | 1.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 532 | LEU | 0 | 0.013 | 0.007 | 13.111 | 1.576 | 1.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 533 | VAL | 0 | -0.007 | -0.014 | 14.525 | 1.232 | 1.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 534 | GLN | 0 | 0.014 | 0.012 | 14.184 | 0.858 | 0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 535 | TYR | 0 | -0.057 | -0.022 | 15.557 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 536 | PHE | 0 | 0.032 | 0.018 | 16.030 | 0.909 | 0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 537 | THR | 0 | 0.028 | 0.009 | 20.077 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 538 | ARG | 1 | 0.877 | 0.944 | 22.430 | 11.952 | 11.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 539 | PHE | 0 | -0.031 | -0.025 | 25.117 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 540 | THR | 0 | -0.081 | -0.062 | 24.193 | -0.607 | -0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 541 | GLU | -1 | -0.852 | -0.895 | 22.018 | -13.663 | -13.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 542 | GLU | -1 | -0.696 | -0.861 | 23.785 | -11.516 | -11.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 543 | GLY | 0 | -0.091 | -0.038 | 26.879 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 544 | PHE | 0 | 0.070 | 0.031 | 24.147 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 545 | SER | 0 | 0.018 | 0.018 | 25.653 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 546 | SER | 0 | 0.018 | -0.013 | 27.111 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 547 | LEU | 0 | -0.037 | 0.003 | 29.633 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 548 | ILE | 0 | -0.010 | -0.013 | 26.498 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 549 | SER | 0 | 0.048 | 0.010 | 29.759 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 550 | PHE | 0 | -0.012 | -0.012 | 32.055 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 551 | ILE | 0 | -0.025 | -0.010 | 30.733 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 552 | PHE | 0 | 0.009 | 0.010 | 31.953 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 553 | ILE | 0 | 0.016 | 0.007 | 34.015 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 554 | TYR | 0 | -0.017 | -0.013 | 37.211 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 555 | ASP | -1 | -0.849 | -0.926 | 35.587 | -8.500 | -8.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 556 | ALA | 0 | -0.014 | 0.002 | 37.732 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 557 | PHE | 0 | 0.007 | -0.005 | 39.382 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 558 | LYS | 1 | 0.924 | 0.975 | 37.951 | 8.307 | 8.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 559 | LYS | 1 | 0.857 | 0.914 | 36.066 | 8.790 | 8.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 560 | MET | 0 | 0.006 | 0.008 | 42.109 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 561 | ILE | 0 | -0.021 | 0.000 | 45.242 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 562 | LYS | 1 | 0.965 | 0.984 | 43.773 | 6.939 | 6.939 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 563 | LEU | 0 | -0.020 | 0.003 | 46.271 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 564 | ALA | 0 | 0.033 | -0.001 | 47.891 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 565 | ASP | -1 | -0.934 | -0.973 | 49.255 | -6.260 | -6.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 566 | TYR | 0 | -0.125 | -0.059 | 49.426 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 567 | TYR | 0 | -0.025 | -0.009 | 49.451 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 568 | PRO | 0 | 0.020 | 0.021 | 53.938 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 569 | ILE | 0 | 0.014 | 0.002 | 56.311 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 570 | ASN | 0 | 0.038 | -0.002 | 59.382 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 571 | SER | 0 | -0.096 | -0.047 | 62.043 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 572 | ASN | 0 | 0.003 | 0.013 | 63.843 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 573 | PHE | 0 | 0.090 | 0.027 | 64.024 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 574 | LYS | 1 | 0.917 | 0.962 | 69.440 | 4.443 | 4.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 575 | VAL | 0 | 0.007 | 0.003 | 72.089 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 576 | GLY | 0 | 0.008 | 0.012 | 73.132 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 577 | TYR | 0 | -0.016 | -0.017 | 73.005 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 578 | ASN | 0 | 0.004 | -0.007 | 73.204 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 579 | THR | 0 | -0.012 | 0.009 | 68.084 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 580 | LEU | 0 | -0.004 | 0.010 | 68.943 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 581 | PHE | 0 | -0.018 | -0.007 | 62.781 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 582 | SER | -1 | -0.873 | -0.933 | 67.967 | -4.545 | -4.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 638 | VAL | 0 | -0.048 | -0.041 | 64.405 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 639 | GLY | 0 | 0.076 | 0.054 | 66.122 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 640 | ASN | 0 | -0.034 | -0.037 | 67.836 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 641 | ASN | 0 | -0.029 | -0.011 | 67.735 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 642 | CYS | 0 | -0.080 | -0.037 | 65.101 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 643 | ASN | 0 | 0.009 | 0.011 | 61.027 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 644 | PHE | 0 | -0.012 | -0.011 | 57.811 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 645 | VAL | 0 | 0.037 | 0.041 | 56.139 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 646 | PRO | 0 | -0.017 | -0.011 | 59.297 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 647 | ASP | -1 | -0.844 | -0.937 | 58.320 | -5.436 | -5.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 648 | ILE | 0 | 0.055 | 0.037 | 52.631 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 649 | THR | 0 | 0.001 | -0.006 | 52.323 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 650 | LEU | 0 | -0.052 | -0.025 | 52.906 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 651 | MET | 0 | 0.053 | 0.036 | 53.428 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 652 | SER | 0 | -0.008 | -0.023 | 49.177 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 653 | PHE | 0 | -0.004 | -0.015 | 48.028 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 654 | ILE | 0 | 0.000 | 0.012 | 50.380 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 655 | LEU | 0 | 0.020 | 0.005 | 47.994 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 656 | PHE | 0 | -0.038 | 0.008 | 42.186 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 657 | LEU | 0 | 0.011 | -0.005 | 45.774 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 658 | GLY | 0 | 0.037 | 0.046 | 47.759 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 659 | THR | 0 | 0.021 | 0.012 | 43.390 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 660 | TYR | 0 | 0.003 | 0.018 | 40.592 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 661 | THR | 0 | -0.053 | -0.055 | 43.922 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 662 | SER | 0 | -0.012 | -0.005 | 46.369 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 663 | SER | 0 | -0.005 | -0.017 | 40.909 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 664 | MET | 0 | -0.033 | -0.017 | 39.977 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 665 | ALA | 0 | -0.015 | 0.003 | 42.864 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 666 | LEU | 0 | 0.017 | -0.006 | 44.198 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 667 | LYS | 1 | 0.888 | 0.944 | 35.846 | 8.749 | 8.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 668 | LYS | 1 | 0.916 | 0.963 | 41.676 | 7.155 | 7.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 669 | PHE | 0 | 0.032 | 0.030 | 44.151 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 670 | LYS | 1 | 0.897 | 0.951 | 38.494 | 8.408 | 8.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 671 | THR | 0 | -0.076 | -0.041 | 43.576 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 672 | SER | 0 | -0.049 | -0.018 | 46.015 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 673 | PRO | 0 | 0.006 | -0.028 | 49.649 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 674 | TYR | 0 | -0.022 | -0.007 | 51.846 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 675 | PHE | 0 | 0.065 | 0.037 | 50.904 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 676 | PRO | 0 | 0.032 | 0.027 | 50.887 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 677 | THR | 0 | 0.036 | 0.006 | 46.865 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 678 | THR | 0 | 0.019 | 0.008 | 45.615 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 679 | ALA | 0 | 0.026 | 0.019 | 45.647 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 680 | ARG | 1 | 0.845 | 0.919 | 45.998 | 6.713 | 6.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 681 | LYS | 1 | 0.897 | 0.937 | 38.645 | 8.143 | 8.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 682 | LEU | 0 | 0.017 | 0.017 | 41.780 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 683 | ILE | 0 | 0.011 | -0.005 | 42.713 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 684 | SER | 0 | -0.013 | -0.009 | 40.199 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 685 | ASP | -1 | -0.889 | -0.938 | 37.746 | -8.717 | -8.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 686 | PHE | 0 | -0.031 | -0.032 | 38.479 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 687 | ALA | 0 | 0.009 | 0.015 | 40.518 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 688 | ILE | 0 | 0.038 | 0.022 | 37.109 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 689 | ILE | 0 | 0.016 | 0.020 | 39.888 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 690 | LEU | 0 | 0.041 | 0.006 | 41.483 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 691 | SER | 0 | 0.013 | 0.015 | 43.528 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 692 | ILE | 0 | -0.012 | -0.006 | 39.822 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 693 | LEU | 0 | -0.001 | -0.005 | 44.437 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 694 | ILE | 0 | 0.000 | 0.004 | 47.046 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 695 | PHE | 0 | 0.014 | -0.012 | 47.577 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 696 | CYS | 0 | -0.063 | -0.002 | 47.262 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 697 | VAL | 0 | 0.035 | 0.000 | 49.296 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 698 | ILE | 0 | -0.033 | -0.012 | 52.183 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 699 | ASP | -1 | -0.827 | -0.913 | 50.933 | -6.149 | -6.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 700 | ALA | 0 | -0.029 | 0.004 | 53.312 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 701 | LEU | 0 | -0.052 | -0.021 | 54.954 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 702 | VAL | 0 | -0.044 | -0.029 | 56.948 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 703 | GLY | 0 | 0.005 | 0.015 | 57.270 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 704 | VAL | 0 | -0.045 | -0.008 | 55.913 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 705 | ASP | -1 | -0.919 | -0.964 | 54.007 | -5.898 | -5.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 706 | THR | 0 | 0.024 | -0.017 | 49.101 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 707 | PRO | 0 | -0.024 | 0.013 | 46.413 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 708 | LYS | 1 | 0.842 | 0.901 | 46.269 | 6.197 | 6.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 709 | LEU | 0 | 0.002 | 0.011 | 40.116 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 710 | ILE | 0 | -0.057 | -0.045 | 42.820 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 711 | VAL | 0 | -0.014 | -0.013 | 39.285 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 712 | PRO | -1 | -0.880 | -0.915 | 39.558 | -7.876 | -7.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 735 | TRP | 0 | 0.012 | -0.006 | 32.746 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 736 | VAL | 0 | 0.062 | 0.031 | 29.961 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 737 | CYS | 0 | -0.015 | 0.003 | 26.035 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 738 | LEU | 0 | 0.035 | -0.002 | 26.241 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 739 | ALA | 0 | -0.003 | 0.012 | 27.434 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 740 | ALA | 0 | 0.020 | 0.006 | 26.155 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 741 | ALA | 0 | 0.014 | -0.001 | 23.182 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 742 | ILE | 0 | 0.000 | 0.002 | 22.984 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 743 | PRO | 0 | 0.006 | 0.004 | 24.562 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 744 | ALA | 0 | 0.021 | 0.020 | 20.830 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 745 | LEU | 0 | -0.018 | -0.027 | 18.913 | -0.824 | -0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 746 | LEU | 0 | -0.035 | 0.001 | 20.066 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 747 | VAL | 0 | 0.041 | 0.005 | 20.381 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 748 | THR | 0 | 0.022 | 0.005 | 15.124 | -0.740 | -0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 749 | ILE | 0 | -0.038 | -0.002 | 16.095 | -1.027 | -1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 750 | LEU | 0 | -0.047 | -0.023 | 17.905 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 751 | ILE | 0 | 0.027 | 0.006 | 16.512 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 752 | PHE | 0 | 0.018 | 0.017 | 10.076 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 753 | MET | 0 | -0.039 | -0.030 | 14.972 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 754 | ASP | -1 | -0.838 | -0.940 | 17.145 | -13.873 | -13.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 755 | GLN | 0 | 0.014 | 0.031 | 13.406 | 1.248 | 1.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 756 | GLN | 0 | -0.007 | -0.003 | 12.414 | -1.060 | -1.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 757 | ILE | 0 | -0.080 | -0.038 | 15.488 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 758 | THR | 0 | -0.046 | -0.046 | 18.772 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 759 | ALA | 0 | 0.040 | 0.040 | 15.245 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 760 | VAL | 0 | -0.002 | -0.013 | 16.318 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 761 | ILE | 0 | -0.040 | -0.019 | 18.331 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 762 | VAL | 0 | -0.015 | 0.001 | 19.378 | 0.708 | 0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 763 | ASN | 0 | -0.032 | -0.015 | 15.528 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 764 | ARG | 1 | 0.791 | 0.880 | 19.244 | 12.816 | 12.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 765 | LYS | 1 | 0.922 | 0.970 | 22.072 | 13.399 | 13.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 766 | GLU | -1 | -0.894 | -0.942 | 23.460 | -10.863 | -10.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 767 | HIS | 0 | -0.009 | 0.000 | 24.244 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 768 | LYS | 1 | 0.974 | 0.959 | 24.381 | 9.993 | 9.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 769 | LEU | 0 | -0.032 | -0.027 | 24.377 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 770 | LYS | 1 | 0.903 | 0.982 | 20.348 | 14.294 | 14.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 771 | LYS | 1 | 0.925 | 0.975 | 19.916 | 13.064 | 13.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 772 | GLY | 0 | 0.034 | 0.020 | 15.946 | -0.773 | -0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 773 | ALA | 0 | -0.031 | -0.023 | 14.073 | 1.143 | 1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 774 | GLY | 0 | -0.041 | -0.016 | 10.619 | -1.749 | -1.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 775 | TYR | 0 | -0.064 | -0.044 | 8.570 | 1.571 | 1.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 777 | LEU | 0 | 0.001 | -0.016 | 6.859 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 778 | ASP | -1 | -0.773 | -0.871 | 9.184 | -23.945 | -23.945 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 779 | LEU | 0 | 0.005 | -0.007 | 8.405 | 1.266 | 1.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 780 | PHE | 0 | -0.025 | -0.014 | 7.972 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 781 | TRP | 0 | -0.016 | -0.015 | 10.031 | 1.642 | 1.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 782 | VAL | 0 | 0.017 | 0.002 | 13.100 | 1.368 | 1.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 783 | ALA | 0 | 0.021 | 0.011 | 12.305 | 1.185 | 1.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 784 | ILE | 0 | -0.033 | -0.013 | 12.485 | 1.201 | 1.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 785 | LEU | 0 | -0.008 | -0.003 | 15.652 | 1.099 | 1.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 786 | MET | 0 | 0.015 | 0.034 | 17.272 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 787 | VAL | 0 | -0.010 | 0.015 | 17.244 | 0.896 | 0.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 788 | ILE | 0 | 0.006 | 0.008 | 19.838 | 0.716 | 0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 789 | CYS | 0 | -0.029 | -0.021 | 22.039 | 0.694 | 0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 790 | SER | 0 | -0.001 | -0.024 | 21.863 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 791 | LEU | 0 | -0.049 | -0.026 | 24.024 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 792 | MET | 0 | -0.054 | -0.034 | 25.863 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 793 | ALA | 0 | -0.005 | 0.016 | 27.835 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 794 | LEU | 0 | -0.019 | -0.001 | 26.520 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 795 | PRO | 0 | -0.012 | -0.010 | 26.585 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 796 | TRP | 0 | -0.044 | -0.015 | 21.193 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 797 | TYR | 0 | -0.016 | -0.015 | 21.887 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 798 | VAL | 0 | -0.009 | 0.001 | 17.993 | -0.811 | -0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 799 | ALA | 0 | 0.019 | 0.010 | 18.301 | 0.680 | 0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 800 | ALA | 0 | 0.016 | 0.016 | 20.135 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 801 | THR | 0 | -0.012 | -0.012 | 22.731 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 802 | VAL | 0 | 0.011 | -0.014 | 24.429 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 803 | ILE | 0 | 0.033 | 0.008 | 27.027 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 804 | SER | 0 | 0.018 | 0.025 | 21.935 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 805 | ILE | 0 | 0.038 | 0.010 | 25.076 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 806 | ALA | 0 | 0.003 | 0.003 | 26.978 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 807 | HIS | 0 | 0.023 | 0.008 | 25.301 | 0.632 | 0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 808 | ILE | 0 | -0.030 | -0.022 | 24.034 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 809 | ASP | -1 | -0.900 | -0.944 | 27.514 | -9.310 | -9.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 810 | SER | 0 | -0.036 | -0.022 | 30.902 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 811 | LEU | 0 | -0.065 | -0.026 | 26.871 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 812 | LYS | 1 | 0.870 | 0.948 | 28.819 | 9.273 | 9.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 813 | MET | 0 | -0.018 | 0.005 | 30.308 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 814 | GLU | -2 | -1.727 | -1.835 | 33.991 | -17.017 | -17.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 826 | PHE | 0 | -0.015 | -0.022 | 28.746 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 827 | LEU | 0 | -0.032 | -0.023 | 32.107 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 828 | GLY | 0 | 0.018 | 0.029 | 28.437 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 829 | VAL | 0 | -0.009 | -0.006 | 24.630 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 830 | ARG | 1 | 0.795 | 0.885 | 26.039 | 10.713 | 10.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 831 | GLU | -1 | -0.808 | -0.908 | 19.437 | -16.612 | -16.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 832 | GLN | 0 | -0.010 | -0.025 | 23.591 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 833 | ARG | 0 | -0.075 | -0.067 | 17.560 | -0.808 | -0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 834 | VAL | 0 | 0.045 | 0.011 | 23.865 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 835 | THR | 0 | -0.008 | -0.012 | 26.952 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 836 | GLY | 0 | 0.050 | 0.035 | 24.469 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 837 | THR | 0 | 0.034 | 0.006 | 24.049 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 838 | LEU | 0 | -0.013 | -0.012 | 25.833 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 839 | VAL | 0 | -0.010 | 0.009 | 27.805 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 840 | PHE | 0 | -0.009 | 0.027 | 23.994 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 841 | ILE | 0 | 0.007 | 0.007 | 27.967 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 842 | LEU | 0 | -0.019 | -0.023 | 30.614 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 843 | THR | 0 | -0.050 | -0.035 | 30.846 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 844 | GLY | 0 | 0.028 | 0.006 | 31.793 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 845 | LEU | 0 | -0.082 | -0.025 | 32.521 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 846 | SER | 0 | 0.002 | -0.008 | 34.986 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 847 | VAL | 0 | -0.019 | 0.005 | 37.146 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 848 | PHE | 0 | 0.003 | -0.013 | 39.174 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 849 | MET | 0 | 0.012 | 0.004 | 41.154 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 850 | ALA | 0 | 0.090 | 0.052 | 43.525 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 851 | PRO | 0 | -0.018 | -0.026 | 44.679 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 852 | ILE | 0 | -0.014 | -0.006 | 44.121 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 853 | LEU | 0 | 0.013 | 0.013 | 39.694 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 854 | LYS | 1 | 0.924 | 0.978 | 44.123 | 6.542 | 6.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 855 | PHE | 0 | -0.047 | -0.030 | 46.596 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 856 | ILE | 0 | 0.053 | 0.028 | 42.234 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 857 | PRO | 0 | 0.003 | 0.005 | 45.408 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 858 | MET | 0 | 0.024 | -0.002 | 39.483 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 859 | PRO | 0 | 0.011 | -0.006 | 43.162 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 860 | VAL | 0 | -0.004 | 0.003 | 43.397 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 861 | LEU | 0 | 0.003 | 0.000 | 39.200 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 862 | TYR | 0 | 0.048 | 0.013 | 39.190 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 863 | GLY | 0 | 0.046 | 0.014 | 40.214 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 864 | VAL | 0 | -0.020 | -0.011 | 37.890 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 865 | PHE | 0 | -0.010 | -0.002 | 34.513 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 866 | LEU | 0 | 0.010 | 0.016 | 36.129 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 867 | TYR | 0 | 0.006 | 0.004 | 36.268 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 868 | MET | 0 | -0.010 | -0.001 | 32.682 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 869 | GLY | 0 | 0.028 | 0.021 | 33.348 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 870 | VAL | 0 | -0.013 | -0.007 | 34.343 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 871 | ALA | 0 | -0.028 | -0.016 | 34.433 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 872 | SER | 0 | -0.023 | -0.008 | 29.903 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 873 | LEU | 0 | -0.033 | -0.010 | 30.526 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 874 | ASN | 0 | -0.048 | -0.026 | 32.948 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 875 | GLY | 0 | 0.043 | 0.027 | 31.891 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 876 | VAL | 0 | 0.000 | 0.011 | 28.840 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 877 | GLN | 0 | 0.069 | 0.025 | 30.610 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 878 | PHE | 0 | -0.062 | -0.040 | 31.871 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 879 | MET | 0 | 0.036 | 0.027 | 33.516 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 880 | ASP | -1 | -0.852 | -0.924 | 35.888 | -8.417 | -8.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 881 | ARG | 1 | 0.839 | 0.917 | 32.833 | 9.599 | 9.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 882 | LEU | 0 | -0.012 | 0.001 | 37.578 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 883 | LYS | 1 | 0.890 | 0.934 | 38.710 | 8.379 | 8.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 884 | LEU | 0 | 0.006 | 0.009 | 41.013 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 885 | LEU | 0 | -0.027 | -0.016 | 41.218 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 886 | LEU | 0 | -0.027 | -0.008 | 44.319 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 887 | MET | 0 | -0.009 | 0.015 | 44.998 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 888 | PRO | 0 | 0.007 | 0.009 | 47.467 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 889 | LEU | 0 | 0.019 | -0.011 | 49.024 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 890 | LYS | 1 | 0.879 | 0.955 | 49.943 | 5.803 | 5.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 891 | HIS | 0 | -0.005 | -0.015 | 48.200 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 892 | GLN | 0 | -0.028 | -0.013 | 43.986 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 893 | PRO | 0 | -0.019 | -0.001 | 41.470 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 894 | ASP | -1 | -0.823 | -0.912 | 36.758 | -8.553 | -8.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 895 | PHE | 0 | -0.001 | 0.014 | 36.202 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 896 | ILE | 0 | 0.058 | 0.021 | 38.283 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 897 | TYR | 0 | 0.037 | 0.024 | 38.584 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 898 | LEU | 0 | -0.020 | -0.017 | 34.279 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 899 | ARG | 1 | 0.852 | 0.914 | 35.374 | 8.789 | 8.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 900 | HIS | 0 | 0.005 | -0.011 | 40.365 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 901 | VAL | 0 | 0.042 | 0.039 | 43.726 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 902 | PRO | 0 | -0.061 | -0.018 | 40.938 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 903 | LEU | 0 | 0.115 | 0.054 | 42.035 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 904 | ARG | 1 | 0.965 | 0.965 | 43.087 | 6.408 | 6.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 905 | ARG | 1 | 0.981 | 0.986 | 39.044 | 7.713 | 7.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 906 | VAL | 0 | -0.004 | 0.007 | 38.643 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 907 | HIS | 0 | 0.045 | 0.037 | 39.195 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 908 | LEU | 0 | -0.006 | 0.008 | 38.781 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 909 | PHE | 0 | 0.039 | 0.011 | 30.850 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 910 | THR | 0 | 0.007 | -0.021 | 35.756 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 911 | PHE | 0 | 0.006 | 0.017 | 37.356 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 912 | LEU | 0 | 0.017 | 0.007 | 34.063 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 913 | GLN | 0 | 0.039 | 0.008 | 30.669 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 914 | VAL | 0 | 0.022 | 0.004 | 34.136 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 915 | LEU | 0 | -0.010 | 0.010 | 36.549 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 916 | CYS | 0 | -0.042 | -0.031 | 31.647 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 917 | LEU | 0 | 0.020 | 0.005 | 31.194 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 918 | ALA | 0 | -0.004 | 0.006 | 33.728 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 919 | LEU | 0 | -0.002 | -0.002 | 33.605 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 920 | LEU | 0 | 0.016 | 0.002 | 28.053 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 921 | TRP | 0 | -0.029 | -0.003 | 32.206 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 922 | ILE | 0 | 0.000 | 0.001 | 35.003 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 923 | LEU | 0 | 0.014 | 0.005 | 31.047 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 924 | LYS | 1 | 0.864 | 0.944 | 28.827 | 10.255 | 10.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 925 | SER | 0 | -0.069 | -0.039 | 33.212 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 926 | THR | 0 | 0.045 | 0.031 | 34.871 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 927 | VAL | 0 | 0.024 | 0.008 | 33.103 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 928 | ALA | 0 | -0.002 | -0.009 | 30.936 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 929 | ALA | 0 | -0.039 | -0.029 | 28.840 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 930 | ILE | 0 | 0.042 | 0.024 | 27.438 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 931 | ILE | 0 | 0.006 | 0.013 | 25.205 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 932 | PHE | 0 | 0.034 | 0.025 | 22.014 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 933 | PRO | 0 | 0.053 | 0.011 | 20.347 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 934 | VAL | 0 | 0.036 | 0.025 | 22.843 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 935 | MET | 0 | -0.039 | -0.019 | 25.771 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 936 | ILE | 0 | 0.012 | 0.006 | 20.942 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 937 | LEU | 0 | 0.023 | -0.002 | 20.019 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 938 | ALA | 0 | 0.004 | 0.001 | 23.707 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 939 | LEU | 0 | -0.038 | -0.004 | 25.331 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 940 | VAL | 0 | 0.021 | -0.004 | 21.273 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 941 | ALA | 0 | -0.004 | 0.011 | 24.584 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 942 | VAL | 0 | 0.021 | 0.000 | 26.979 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 943 | ARG | 1 | 0.859 | 0.914 | 24.998 | 12.011 | 12.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 944 | LYS | 1 | 0.871 | 0.939 | 23.562 | 12.897 | 12.897 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 945 | GLY | 0 | 0.027 | 0.013 | 27.654 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 946 | MET | 0 | -0.055 | -0.022 | 30.084 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 947 | ASP | -1 | -0.784 | -0.878 | 27.234 | -11.615 | -11.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 948 | TYR | 0 | -0.043 | -0.015 | 30.783 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 949 | LEU | 0 | -0.096 | -0.046 | 34.189 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 950 | PHE | 0 | 0.011 | 0.016 | 29.572 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 951 | SER | 0 | -0.069 | -0.047 | 34.092 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 952 | GLN | 0 | 0.052 | 0.039 | 33.416 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 953 | HIS | 0 | -0.056 | -0.045 | 31.121 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 954 | ASP | -1 | -0.776 | -0.872 | 30.959 | -9.868 | -9.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 955 | LEU | 0 | -0.101 | -0.059 | 30.330 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 956 | SER | 0 | 0.019 | 0.016 | 25.775 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 957 | PHE | 0 | 0.039 | 0.008 | 19.030 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 958 | LEU | 0 | -0.021 | -0.018 | 21.208 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 959 | ASP | -1 | -0.886 | -0.929 | 23.605 | -11.898 | -11.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 960 | ASP | -1 | -0.896 | -0.961 | 26.662 | -11.778 | -11.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 961 | VAL | 0 | -0.042 | -0.029 | 29.732 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 962 | ILE | 0 | 0.013 | 0.002 | 31.326 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 963 | PRO | 0 | -0.020 | -0.004 | 33.927 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 964 | GLU | -1 | -0.975 | -1.000 | 36.004 | -8.134 | -8.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 965 | LYS | 0 | 0.019 | 0.033 | 37.466 | -0.796 | -0.796 | 0.000 | 0.000 | 0.000 | 0.000 |