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: R8618
Calculation Name: 4LCD-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4LCD
Chain ID: A
UniProt ID: P39940
Base Structure: X-ray
Registration Date: 2023-09-23
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptHSide |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 424 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7953015.865399 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7779600.488429 |
| FMO2-HF: Total energy | -173415.37697 |
| FMO2-MP2: Total energy | -173926.135799 |
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:383:VAL)
Summations of interaction energy for
fragment #1(A:383:VAL)
| 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. |
| -5.173 | -0.722 | 4.544 | -3.456 | -5.536 | -0.002 |
Interaction energy analysis for fragmet #1(A:383:VAL)
| 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 | 385 | GLN | 0 | -0.003 | 0.003 | 3.249 | -3.670 | 0.179 | -0.014 | -1.788 | -2.046 | 0.002 |
| 4 | A | 386 | LEU | 0 | 0.003 | 0.009 | 3.302 | -0.785 | 0.137 | 0.036 | -0.213 | -0.744 | 0.000 |
| 5 | A | 387 | GLY | 0 | 0.012 | 0.028 | 5.769 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 388 | PRO | 0 | -0.013 | -0.006 | 5.512 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 389 | LEU | 0 | -0.006 | -0.010 | 5.914 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 390 | PRO | 0 | 0.049 | 0.038 | 8.074 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 391 | SER | 0 | -0.001 | -0.012 | 11.779 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 392 | GLY | 0 | 0.019 | 0.022 | 14.532 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 393 | TRP | 0 | 0.048 | 0.007 | 10.419 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 394 | GLU | -1 | -0.829 | -0.884 | 10.044 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 395 | MET | 0 | -0.038 | -0.008 | 3.042 | -0.654 | -0.173 | 0.083 | -0.108 | -0.456 | -0.001 |
| 14 | A | 396 | ARG | 1 | 0.849 | 0.919 | 8.013 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 397 | LEU | 0 | 0.023 | 0.005 | 7.754 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 398 | THR | 0 | 0.061 | 0.028 | 10.720 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 399 | ASN | 0 | -0.005 | -0.013 | 13.943 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 400 | THR | 0 | -0.002 | -0.003 | 15.146 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 401 | ALA | 0 | -0.035 | -0.009 | 10.541 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 402 | ARG | 1 | 0.925 | 0.974 | 10.404 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 403 | VAL | 0 | -0.016 | -0.012 | 5.116 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 404 | TYR | 0 | -0.024 | -0.013 | 8.366 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 405 | PHE | 0 | -0.006 | -0.010 | 5.253 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 406 | VAL | 0 | -0.006 | -0.019 | 10.473 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 407 | ASP | -1 | -0.730 | -0.835 | 13.226 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 408 | HIS | 0 | -0.011 | -0.019 | 14.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 409 | ASN | 0 | -0.085 | -0.040 | 16.204 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 410 | THR | 0 | -0.031 | -0.031 | 18.428 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 411 | LYS | 1 | 0.835 | 0.921 | 19.935 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 412 | THR | 0 | 0.035 | 0.023 | 18.633 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 413 | THR | 0 | 0.018 | 0.008 | 14.991 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 414 | THR | 0 | 0.000 | 0.002 | 12.532 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 415 | TRP | 0 | 0.013 | -0.007 | 11.531 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 416 | ASP | -1 | -0.830 | -0.895 | 9.888 | -0.568 | -0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 417 | ASP | -1 | -0.759 | -0.857 | 4.951 | -1.281 | -1.239 | -0.001 | -0.004 | -0.036 | 0.000 |
| 36 | A | 418 | PRO | 0 | 0.009 | 0.019 | 7.997 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 419 | ARG | 1 | 0.734 | 0.826 | 1.879 | 1.141 | 0.298 | 4.440 | -1.343 | -2.254 | -0.003 |
| 38 | A | 420 | LEU | 0 | -0.090 | -0.058 | 6.212 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 421 | PRO | 0 | 0.023 | 0.024 | 10.074 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 422 | SER | 0 | -0.016 | -0.004 | 12.595 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 423 | SER | 0 | -0.065 | -0.068 | 14.436 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 424 | LEU | 0 | -0.056 | -0.028 | 15.422 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 425 | ASP | -1 | -0.919 | -0.934 | 18.779 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 426 | GLN | 0 | -0.026 | -0.033 | 21.693 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 427 | ASN | 0 | -0.005 | -0.014 | 23.873 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 428 | VAL | 0 | 0.052 | 0.040 | 21.678 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 429 | PRO | 0 | 0.023 | 0.007 | 24.482 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 430 | GLN | 0 | 0.027 | -0.001 | 22.188 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 431 | TYR | 0 | 0.042 | 0.020 | 22.830 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 432 | LYS | 1 | 0.941 | 0.974 | 21.920 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 433 | ARG | 1 | 0.934 | 0.971 | 19.052 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 434 | ASP | -1 | -0.842 | -0.926 | 18.040 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 435 | PHE | 0 | 0.040 | 0.030 | 18.875 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 436 | ARG | 1 | 0.918 | 0.961 | 11.429 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 437 | ARG | 1 | 0.851 | 0.918 | 14.002 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 438 | LYS | 1 | 0.830 | 0.895 | 13.995 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 439 | VAL | 0 | 0.026 | 0.029 | 13.451 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 440 | ILE | 0 | -0.018 | -0.015 | 8.624 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 441 | TYR | 0 | -0.013 | 0.003 | 10.196 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 442 | PHE | 0 | 0.049 | 0.021 | 11.888 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 443 | ARG | 1 | 0.924 | 0.967 | 10.454 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 444 | SER | 0 | -0.046 | -0.024 | 7.404 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 445 | GLN | 0 | 0.013 | 0.014 | 8.660 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 446 | PRO | 0 | -0.007 | -0.019 | 11.062 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 447 | ALA | 0 | 0.010 | 0.014 | 12.133 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 448 | LEU | 0 | -0.011 | 0.002 | 13.177 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 449 | ARG | 1 | 0.841 | 0.923 | 8.291 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 450 | ILE | 0 | -0.029 | -0.010 | 12.468 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 451 | LEU | 0 | -0.008 | 0.011 | 13.290 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 452 | PRO | 0 | -0.004 | -0.016 | 14.289 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 453 | GLY | 0 | 0.008 | 0.012 | 16.309 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 454 | GLN | 0 | -0.065 | -0.062 | 18.740 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 455 | LEU | 0 | 0.027 | 0.024 | 21.409 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 456 | HIS | 0 | -0.006 | 0.004 | 24.286 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 457 | ILE | 0 | -0.007 | 0.005 | 26.029 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 458 | LYS | 1 | 0.878 | 0.920 | 29.212 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 459 | VAL | 0 | 0.004 | 0.014 | 31.905 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 460 | ARG | 1 | 0.875 | 0.900 | 34.373 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 461 | ARG | 1 | 0.887 | 0.919 | 33.090 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 462 | LYS | 1 | 0.916 | 0.946 | 36.990 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 463 | ASN | 0 | -0.047 | -0.025 | 38.747 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 464 | ILE | 0 | 0.020 | 0.027 | 31.838 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 465 | PHE | 0 | 0.057 | 0.025 | 34.949 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 466 | GLU | -1 | -0.803 | -0.908 | 36.385 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 467 | ASP | -1 | -0.748 | -0.833 | 35.920 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 468 | ALA | 0 | -0.003 | -0.006 | 31.862 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 469 | TYR | 0 | 0.046 | 0.021 | 32.825 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 470 | GLN | 0 | -0.004 | -0.006 | 34.585 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 471 | GLU | -1 | -0.818 | -0.900 | 31.377 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 472 | ILE | 0 | -0.020 | -0.008 | 28.450 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 473 | MET | 0 | -0.022 | 0.009 | 30.415 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 474 | ARG | 1 | 0.822 | 0.927 | 30.706 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 475 | GLN | 0 | -0.091 | -0.037 | 27.452 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 476 | THR | 0 | 0.043 | 0.005 | 25.846 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 477 | PRO | 0 | 0.079 | 0.023 | 24.301 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 478 | GLU | -1 | -0.875 | -0.920 | 21.491 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 479 | ASP | -1 | -0.821 | -0.903 | 21.373 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 480 | LEU | 0 | -0.029 | -0.013 | 22.880 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 481 | LYS | 1 | 0.882 | 0.950 | 18.088 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 482 | LYS | 1 | 0.797 | 0.918 | 17.847 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 483 | ARG | 1 | 0.960 | 0.976 | 17.535 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 484 | LEU | 0 | 0.048 | 0.022 | 18.969 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 485 | MET | 0 | -0.065 | -0.030 | 22.039 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 486 | ILE | 0 | -0.004 | -0.006 | 24.388 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 487 | LYS | 1 | 0.859 | 0.939 | 27.181 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 488 | PHE | 0 | 0.031 | 0.021 | 30.344 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 489 | ASP | -1 | -0.921 | -0.979 | 33.365 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 490 | GLY | 0 | -0.057 | -0.031 | 36.480 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 491 | GLU | -1 | -0.867 | -0.916 | 34.488 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 492 | GLU | -1 | -0.842 | -0.906 | 30.977 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 493 | GLY | 0 | -0.050 | -0.027 | 32.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 494 | LEU | 0 | -0.115 | -0.068 | 27.637 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 495 | ASP | -1 | -0.800 | -0.901 | 26.820 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 496 | TYR | 0 | 0.027 | -0.025 | 20.567 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 497 | GLY | 0 | -0.006 | 0.002 | 20.768 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 498 | GLY | 0 | -0.002 | -0.041 | 21.481 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 499 | VAL | 0 | 0.054 | 0.033 | 23.533 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 500 | SER | 0 | -0.052 | -0.018 | 21.990 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 501 | ARG | 1 | 0.800 | 0.904 | 20.914 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 502 | GLU | -1 | -0.770 | -0.879 | 24.634 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 503 | PHE | 0 | -0.025 | -0.008 | 26.462 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 504 | PHE | 0 | -0.012 | -0.020 | 23.166 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 505 | PHE | 0 | 0.006 | 0.021 | 27.427 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 506 | LEU | 0 | 0.024 | 0.004 | 29.181 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 507 | LEU | 0 | -0.033 | 0.000 | 29.807 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 508 | SER | 0 | -0.038 | -0.046 | 29.922 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 509 | HIS | 0 | 0.002 | -0.014 | 32.054 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 510 | GLU | -1 | -0.903 | -0.920 | 35.115 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 511 | MET | 0 | -0.029 | -0.012 | 30.421 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 512 | PHE | 0 | -0.067 | -0.033 | 30.576 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 513 | ASN | 0 | 0.056 | 0.039 | 36.407 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 514 | PRO | 0 | -0.004 | -0.013 | 39.733 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 515 | PHE | 0 | -0.047 | -0.002 | 42.729 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 516 | TYR | 0 | -0.083 | -0.061 | 40.126 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 517 | GLY | 0 | 0.011 | 0.013 | 43.467 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 518 | LEU | 0 | -0.046 | -0.021 | 38.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 519 | PHE | 0 | 0.008 | -0.023 | 34.894 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 520 | GLU | -1 | -0.857 | -0.934 | 40.509 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 521 | TYR | 0 | 0.006 | -0.010 | 39.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 522 | SER | 0 | -0.035 | -0.018 | 41.612 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 523 | ALA | 0 | 0.010 | 0.017 | 43.760 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 524 | TYR | 0 | -0.036 | -0.024 | 45.517 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 525 | ASP | -1 | -0.892 | -0.948 | 46.304 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 526 | ASN | 0 | 0.009 | -0.006 | 39.470 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 527 | TYR | 0 | -0.028 | -0.009 | 40.406 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 528 | THR | 0 | -0.024 | -0.003 | 36.306 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 529 | ILE | 0 | -0.063 | -0.027 | 35.180 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 530 | GLN | 0 | 0.016 | -0.001 | 37.696 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 531 | ILE | 0 | -0.010 | -0.015 | 36.011 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 532 | ASN | 0 | 0.066 | 0.054 | 39.781 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 533 | PRO | 0 | 0.024 | 0.010 | 43.332 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 534 | ASN | 0 | -0.031 | -0.025 | 45.158 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 535 | SER | 0 | 0.035 | 0.003 | 42.911 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 536 | GLY | 0 | -0.039 | -0.035 | 44.923 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 537 | ILE | 0 | -0.019 | 0.005 | 46.520 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 538 | ASN | 0 | -0.040 | -0.013 | 44.400 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 539 | PRO | 0 | 0.056 | 0.016 | 45.689 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 540 | GLU | -1 | -0.869 | -0.932 | 42.589 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 541 | HIS | 0 | 0.050 | 0.049 | 41.587 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 542 | LEU | 0 | -0.010 | -0.009 | 39.456 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 543 | ASN | 0 | -0.041 | -0.027 | 37.495 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 544 | TYR | 0 | -0.045 | -0.026 | 36.228 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 545 | PHE | 0 | 0.007 | 0.008 | 35.512 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 546 | LYS | 1 | 0.841 | 0.929 | 31.009 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 547 | PHE | 0 | 0.011 | -0.021 | 31.453 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 548 | ILE | 0 | 0.044 | 0.002 | 31.051 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 549 | GLY | 0 | 0.024 | 0.015 | 29.661 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 550 | ARG | 1 | 0.746 | 0.836 | 27.200 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 551 | VAL | 0 | -0.003 | -0.001 | 26.214 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 552 | VAL | 0 | 0.007 | -0.012 | 26.055 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 553 | GLY | 0 | 0.019 | 0.009 | 23.649 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 554 | LEU | 0 | -0.046 | -0.013 | 21.994 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 555 | GLY | 0 | 0.051 | 0.031 | 21.459 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 556 | VAL | 0 | 0.050 | 0.037 | 19.353 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 557 | PHE | 0 | -0.080 | -0.028 | 16.262 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 558 | HIS | 1 | 0.725 | 0.850 | 16.632 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 559 | ARG | 1 | 0.868 | 0.943 | 10.596 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 560 | ARG | 1 | 0.844 | 0.912 | 17.713 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 561 | PHE | 0 | 0.019 | 0.018 | 20.512 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 562 | LEU | 0 | 0.005 | 0.009 | 23.981 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 563 | ASP | -1 | -0.772 | -0.873 | 27.387 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 564 | ALA | 0 | -0.045 | -0.032 | 29.064 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 565 | PHE | 0 | 0.034 | 0.019 | 30.969 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 566 | PHE | 0 | -0.019 | -0.005 | 30.175 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 567 | VAL | 0 | 0.085 | 0.054 | 34.269 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 568 | GLY | 0 | 0.040 | 0.000 | 33.697 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 569 | ALA | 0 | 0.028 | 0.008 | 33.576 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 570 | LEU | 0 | 0.004 | -0.001 | 32.624 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 571 | TYR | 0 | 0.005 | -0.007 | 28.560 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 572 | LYS | 1 | 0.812 | 0.885 | 29.426 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 573 | MET | 0 | 0.021 | 0.027 | 31.025 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 574 | MET | 0 | -0.057 | -0.030 | 26.669 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 575 | LEU | 0 | -0.075 | -0.017 | 24.682 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 576 | ARG | 1 | 0.795 | 0.878 | 27.857 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 577 | LYS | 1 | 0.838 | 0.927 | 27.793 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 578 | LYS | 1 | 0.845 | 0.907 | 32.080 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 579 | VAL | 0 | 0.021 | 0.020 | 35.869 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 580 | VAL | 0 | -0.026 | -0.006 | 37.837 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 581 | LEU | 0 | 0.073 | 0.020 | 40.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 582 | GLN | 0 | -0.011 | -0.013 | 40.013 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 583 | ASP | -1 | -0.755 | -0.859 | 37.374 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 584 | MET | 0 | -0.038 | -0.003 | 40.260 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 585 | GLU | -1 | -0.912 | -0.934 | 42.366 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 586 | GLY | 0 | -0.005 | -0.011 | 40.399 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 587 | VAL | 0 | -0.085 | -0.031 | 40.635 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 588 | ASP | -1 | -0.776 | -0.892 | 42.764 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 589 | ALA | 0 | 0.052 | 0.015 | 46.411 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 590 | GLU | -1 | -0.944 | -0.959 | 47.539 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 591 | VAL | 0 | 0.012 | -0.022 | 49.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 592 | TYR | 0 | -0.068 | -0.033 | 44.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 593 | ASN | 0 | 0.032 | 0.011 | 48.374 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 594 | SER | 0 | -0.022 | 0.003 | 51.111 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 595 | LEU | 0 | 0.009 | -0.009 | 48.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 596 | ASN | 0 | -0.101 | -0.049 | 47.869 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 597 | TRP | 0 | 0.048 | 0.037 | 50.654 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 598 | MET | 0 | -0.001 | -0.008 | 54.050 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 599 | LEU | 0 | -0.029 | -0.026 | 48.732 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 600 | GLU | -1 | -0.973 | -0.982 | 52.899 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 601 | ASN | 0 | -0.074 | -0.036 | 54.863 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 602 | SER | 0 | -0.018 | -0.016 | 58.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 603 | ILE | 0 | 0.001 | 0.004 | 57.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 604 | ASP | -1 | -0.753 | -0.878 | 61.172 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 605 | GLY | 0 | -0.070 | -0.034 | 64.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 606 | VAL | 0 | -0.094 | -0.042 | 62.628 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 607 | LEU | 0 | -0.039 | -0.031 | 58.251 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 608 | ASP | -1 | -0.932 | -0.957 | 62.146 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 609 | LEU | 0 | -0.019 | -0.003 | 56.448 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 610 | THR | 0 | 0.052 | 0.030 | 58.618 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 611 | PHE | 0 | -0.062 | -0.016 | 52.618 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 612 | SER | 0 | 0.005 | -0.004 | 54.284 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 613 | ALA | 0 | -0.026 | 0.001 | 52.162 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 614 | ASP | -1 | -0.839 | -0.911 | 54.250 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 615 | ASP | -1 | -0.805 | -0.878 | 49.899 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 616 | GLU | -1 | -0.867 | -0.933 | 52.848 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 617 | ARG | 1 | 0.783 | 0.864 | 46.313 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 618 | PHE | 0 | -0.007 | -0.005 | 49.691 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 619 | GLY | 0 | -0.048 | -0.010 | 55.079 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 620 | GLU | -1 | -0.978 | -0.976 | 57.299 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 621 | VAL | 0 | -0.004 | -0.016 | 56.555 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 622 | VAL | 0 | -0.022 | -0.014 | 54.710 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 623 | THR | 0 | -0.005 | -0.011 | 54.888 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 624 | VAL | 0 | -0.055 | -0.017 | 50.749 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 625 | ASP | -1 | -0.840 | -0.913 | 53.530 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 626 | LEU | 0 | -0.029 | -0.019 | 49.413 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 627 | LYS | 1 | 0.871 | 0.927 | 49.505 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 628 | PRO | 0 | -0.048 | -0.039 | 50.589 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 629 | ASP | -1 | -0.872 | -0.923 | 53.765 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 630 | GLY | 0 | 0.045 | 0.028 | 55.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 631 | ARG | 1 | 0.814 | 0.881 | 56.259 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 632 | ASN | 0 | -0.076 | -0.050 | 59.086 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 633 | ILE | 0 | -0.039 | -0.011 | 56.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 634 | GLU | -1 | -0.860 | -0.930 | 58.591 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 635 | VAL | 0 | -0.076 | -0.041 | 56.188 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 636 | THR | 0 | 0.056 | 0.018 | 58.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 637 | ASP | -1 | -0.811 | -0.932 | 58.239 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 638 | GLY | 0 | -0.064 | -0.024 | 58.014 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 639 | ASN | 0 | -0.033 | -0.005 | 55.824 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 640 | LYS | 1 | 0.806 | 0.935 | 53.791 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 641 | LYS | 1 | 0.904 | 0.945 | 49.741 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 642 | GLU | -1 | -0.836 | -0.920 | 49.175 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 643 | TYR | 0 | 0.092 | 0.049 | 49.636 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 644 | VAL | 0 | 0.030 | 0.026 | 47.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 645 | GLU | -1 | -0.903 | -0.934 | 42.742 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 646 | LEU | 0 | -0.052 | -0.040 | 45.588 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 647 | TYR | 0 | 0.057 | 0.020 | 47.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 648 | THR | 0 | -0.027 | -0.019 | 42.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 649 | GLN | 0 | -0.042 | -0.036 | 40.762 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 650 | TRP | 0 | 0.056 | 0.037 | 43.082 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 651 | ARG | 1 | 0.811 | 0.891 | 44.868 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 652 | ILE | 0 | -0.029 | -0.017 | 39.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 653 | VAL | 0 | -0.007 | -0.010 | 37.956 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 654 | ASP | -1 | -0.899 | -0.946 | 40.396 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 655 | ARG | 1 | 0.807 | 0.914 | 42.733 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 656 | VAL | 0 | 0.017 | 0.003 | 39.632 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 657 | GLN | 0 | 0.007 | 0.000 | 39.619 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 658 | GLU | -1 | -0.860 | -0.922 | 38.893 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 659 | GLN | 0 | 0.020 | 0.004 | 38.752 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 660 | PHE | 0 | 0.042 | 0.003 | 31.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 661 | LYS | 1 | 0.817 | 0.894 | 34.338 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 662 | ALA | 0 | -0.012 | -0.005 | 34.113 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 663 | PHE | 0 | 0.012 | 0.008 | 29.904 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 664 | MET | 0 | 0.011 | 0.018 | 27.665 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 665 | ASP | -1 | -0.870 | -0.906 | 28.900 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 666 | GLY | 0 | -0.016 | 0.006 | 29.469 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 667 | PHE | 0 | -0.008 | -0.013 | 23.504 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 668 | ASN | 0 | -0.017 | -0.053 | 24.726 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 669 | GLU | -1 | -0.823 | -0.855 | 24.492 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 670 | LEU | 0 | -0.069 | -0.043 | 21.622 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 671 | ILE | 0 | -0.047 | -0.017 | 19.338 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 672 | PRO | 0 | 0.029 | 0.016 | 18.463 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 673 | GLU | -1 | -0.675 | -0.801 | 21.298 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 674 | ASP | -1 | -0.933 | -0.974 | 20.587 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 675 | LEU | 0 | -0.061 | -0.035 | 15.695 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 676 | VAL | 0 | 0.031 | 0.010 | 19.163 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 677 | THR | 0 | -0.015 | -0.018 | 20.982 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 678 | VAL | 0 | -0.087 | -0.023 | 17.384 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 679 | PHE | 0 | -0.065 | -0.043 | 17.257 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 680 | ASP | -1 | -0.819 | -0.904 | 22.480 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 681 | GLU | -1 | -0.753 | -0.904 | 25.895 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 682 | ARG | 1 | 0.888 | 0.944 | 25.825 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 683 | GLU | -1 | -0.825 | -0.901 | 22.296 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 684 | LEU | 0 | -0.001 | 0.008 | 23.383 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 685 | GLU | -1 | -0.822 | -0.903 | 24.537 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 686 | LEU | 0 | -0.024 | -0.018 | 23.450 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 687 | LEU | 0 | -0.133 | -0.053 | 18.343 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 688 | ILE | 0 | -0.017 | -0.024 | 21.861 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 689 | GLY | 0 | 0.055 | 0.025 | 24.289 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 690 | GLY | 0 | -0.050 | -0.003 | 23.873 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 691 | ILE | 0 | -0.081 | -0.053 | 24.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 692 | ALA | 0 | -0.003 | 0.004 | 27.220 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 693 | GLU | -1 | -0.892 | -0.948 | 30.450 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 694 | ILE | 0 | -0.056 | -0.015 | 29.401 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 695 | ASP | -1 | -0.853 | -0.931 | 29.637 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 696 | ILE | 0 | 0.033 | -0.004 | 30.793 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 697 | GLU | -1 | -0.812 | -0.897 | 32.677 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 698 | ASP | -1 | -0.822 | -0.889 | 26.110 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 699 | TRP | 0 | 0.008 | -0.005 | 27.759 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 700 | LYS | 1 | 0.874 | 0.928 | 28.949 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 701 | LYS | 1 | 0.789 | 0.878 | 27.960 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 702 | HIS | 0 | -0.119 | -0.050 | 23.743 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 703 | THR | 0 | -0.021 | -0.007 | 25.521 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 704 | ASP | -1 | -0.871 | -0.919 | 23.626 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 705 | TYR | 0 | 0.062 | 0.024 | 27.230 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 706 | ARG | 1 | 0.799 | 0.876 | 26.860 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 707 | GLY | 0 | 0.036 | 0.016 | 31.230 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 708 | TYR | 0 | -0.082 | -0.063 | 33.994 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 709 | GLN | 0 | 0.002 | 0.001 | 34.131 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 710 | GLU | -1 | -0.909 | -0.961 | 31.336 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 711 | SER | 0 | -0.042 | -0.027 | 35.319 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 712 | ASP | -1 | -0.847 | -0.914 | 38.636 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 713 | GLU | -1 | -0.839 | -0.936 | 40.557 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 714 | VAL | 0 | 0.002 | 0.015 | 39.371 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 715 | ILE | 0 | 0.038 | 0.028 | 35.096 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 716 | GLN | 0 | -0.041 | -0.019 | 38.042 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 717 | TRP | 0 | -0.034 | -0.020 | 40.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 718 | PHE | 0 | 0.015 | -0.001 | 33.727 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 719 | TRP | 0 | 0.010 | -0.013 | 31.133 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 720 | LYS | 1 | 0.842 | 0.935 | 37.837 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 721 | ALA | 0 | -0.013 | -0.002 | 40.240 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 722 | VAL | 0 | 0.021 | 0.011 | 35.099 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 723 | SER | 0 | -0.073 | -0.045 | 38.408 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 724 | GLU | -1 | -0.858 | -0.910 | 40.143 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 725 | TRP | 0 | -0.056 | -0.013 | 37.900 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 726 | ASP | -1 | -0.797 | -0.889 | 40.313 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 727 | ASN | 0 | 0.026 | -0.022 | 34.882 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 728 | GLU | -1 | -0.815 | -0.901 | 36.440 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 729 | GLN | 0 | -0.031 | -0.025 | 37.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 730 | ARG | 1 | 0.850 | 0.939 | 34.582 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 731 | ALA | 0 | 0.024 | 0.006 | 32.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 732 | ARG | 1 | 0.835 | 0.889 | 33.127 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 733 | LEU | 0 | 0.022 | 0.022 | 33.690 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 734 | LEU | 0 | -0.026 | -0.004 | 27.712 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 735 | GLN | 0 | 0.015 | 0.003 | 29.827 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 736 | PHE | 0 | -0.004 | 0.016 | 31.354 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 737 | THR | 0 | -0.030 | -0.035 | 29.645 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 738 | THR | 0 | -0.062 | -0.048 | 25.383 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 739 | GLY | 0 | 0.028 | 0.014 | 26.280 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 740 | THR | 0 | -0.052 | -0.033 | 24.949 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 741 | SER | 0 | -0.009 | 0.004 | 28.318 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 742 | ARG | 1 | 0.843 | 0.938 | 25.835 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 743 | ILE | 0 | 0.015 | 0.016 | 24.133 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 744 | PRO | 0 | 0.015 | 0.009 | 19.496 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 745 | VAL | 0 | 0.094 | 0.043 | 20.951 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 746 | ASN | 0 | -0.126 | -0.065 | 17.108 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 747 | GLY | 0 | 0.054 | 0.041 | 20.759 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 748 | PHE | 0 | 0.033 | -0.015 | 22.069 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 749 | LYS | 1 | 0.839 | 0.940 | 17.174 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 750 | ASP | -1 | -0.858 | -0.945 | 15.816 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 751 | LEU | 0 | 0.018 | 0.029 | 18.328 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 752 | GLN | 0 | -0.039 | -0.024 | 15.061 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 753 | GLY | 0 | 0.054 | 0.028 | 18.284 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 754 | SER | 0 | -0.054 | -0.031 | 18.875 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 755 | ASP | -1 | -0.920 | -0.932 | 16.272 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 756 | GLY | 0 | 0.066 | 0.011 | 14.040 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 757 | PRO | 0 | -0.021 | 0.001 | 13.208 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 758 | ARG | 1 | 0.795 | 0.874 | 16.220 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 759 | ARG | 1 | 0.924 | 0.986 | 19.885 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 760 | PHE | 0 | 0.060 | 0.032 | 22.422 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 761 | THR | 0 | -0.047 | -0.032 | 25.294 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 762 | ILE | 0 | 0.024 | 0.026 | 27.841 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 763 | GLU | -1 | -0.838 | -0.918 | 30.275 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 764 | LYS | 1 | 0.849 | 0.947 | 32.847 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 765 | ALA | 0 | -0.007 | -0.012 | 35.555 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 766 | GLY | 0 | 0.010 | 0.012 | 37.510 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 767 | GLU | -1 | -0.865 | -0.924 | 40.380 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 768 | VAL | 0 | 0.036 | 0.014 | 43.809 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 769 | GLN | 0 | -0.034 | -0.035 | 45.873 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 770 | GLN | 0 | -0.054 | -0.035 | 41.960 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 771 | LEU | 0 | 0.076 | 0.051 | 41.262 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 772 | PRO | 0 | -0.007 | 0.004 | 37.506 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 773 | LYS | 1 | 0.859 | 0.930 | 35.635 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 774 | SER | 0 | -0.005 | -0.005 | 31.118 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 775 | HIS | 0 | -0.014 | -0.008 | 28.189 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 776 | THR | 0 | 0.089 | 0.058 | 27.139 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 777 | CYS | 0 | -0.052 | -0.007 | 23.217 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 778 | PHE | 0 | -0.066 | -0.055 | 22.310 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 779 | ASN | 0 | -0.032 | -0.011 | 22.090 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 780 | ARG | 1 | 0.852 | 0.927 | 25.710 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 781 | VAL | 0 | 0.038 | 0.005 | 28.443 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 782 | ASP | -1 | -0.831 | -0.886 | 32.216 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 783 | LEU | 0 | 0.052 | 0.025 | 34.599 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 784 | PRO | 0 | 0.012 | 0.032 | 37.190 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 785 | GLN | 0 | 0.016 | -0.008 | 40.438 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 786 | TYR | 0 | -0.025 | -0.039 | 40.910 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 787 | VAL | 0 | 0.005 | -0.005 | 45.001 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 788 | ASP | -1 | -0.851 | -0.906 | 48.160 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 789 | TYR | 0 | 0.017 | 0.000 | 43.906 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 790 | ASP | -1 | -0.880 | -0.949 | 46.759 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 791 | SER | 0 | -0.084 | -0.062 | 48.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 792 | MET | 0 | -0.022 | -0.005 | 41.832 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 793 | LYS | 1 | 0.879 | 0.927 | 43.543 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 794 | GLN | 0 | 0.042 | 0.045 | 44.616 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 795 | LYS | 1 | 0.857 | 0.936 | 43.825 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 796 | LEU | 0 | 0.004 | -0.011 | 37.509 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 797 | THR | 0 | 0.021 | 0.001 | 40.430 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 798 | LEU | 0 | -0.020 | -0.001 | 42.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 799 | ALA | 0 | 0.009 | 0.012 | 39.011 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 800 | VAL | 0 | 0.001 | 0.015 | 36.693 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 801 | GLU | -1 | -0.830 | -0.905 | 39.000 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 802 | GLU | -1 | -1.002 | -0.996 | 42.162 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 803 | THR | 0 | -0.091 | -0.047 | 36.370 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 804 | ILE | 0 | -0.027 | -0.019 | 33.547 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 805 | GLY | 0 | 0.038 | 0.050 | 37.877 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 806 | PHE | 0 | -0.049 | -0.034 | 35.495 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |