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: VKK51
Calculation Name: 3OLM-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3OLM
Chain ID: A
UniProt ID: P39940
Base Structure: X-ray
Registration Date: 2023-09-27
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 | OptH |
| 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 | 412 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7494533.604346 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7323868.513796 |
| FMO2-HF: Total energy | -170665.09055 |
| FMO2-MP2: Total energy | -171163.900733 |
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:385:GLN)
Summations of interaction energy for
fragment #1(A:385:GLN)
| 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. |
| -1.035 | 0.602 | -0.021 | -0.719 | -0.898 | 0.005 |
Interaction energy analysis for fragmet #1(A:385:GLN)
| 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 | 387 | GLY | 0 | 0.009 | 0.011 | 3.793 | -1.804 | -0.167 | -0.021 | -0.719 | -0.898 | 0.005 |
| 4 | A | 388 | PRO | 0 | 0.000 | -0.007 | 5.802 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 389 | LEU | 0 | 0.011 | 0.009 | 9.001 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 390 | PRO | 0 | -0.001 | 0.004 | 11.861 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 391 | SER | 0 | 0.024 | -0.002 | 14.781 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 392 | GLY | 0 | 0.022 | 0.008 | 17.362 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 393 | TRP | 0 | -0.050 | -0.014 | 15.462 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 394 | GLU | -1 | -0.886 | -0.955 | 16.152 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 395 | MET | 0 | -0.057 | -0.017 | 10.507 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 396 | ARG | 1 | 0.923 | 0.956 | 15.492 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 397 | LEU | 0 | 0.003 | 0.006 | 15.971 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 398 | THR | 0 | -0.002 | -0.011 | 19.308 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 399 | ASN | 0 | -0.014 | 0.001 | 21.483 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 400 | THR | 0 | 0.006 | 0.012 | 21.661 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 401 | ALA | 0 | 0.038 | 0.013 | 18.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 402 | ARG | 1 | 0.913 | 0.970 | 18.158 | -0.855 | -0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 403 | VAL | 0 | 0.015 | 0.010 | 12.076 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 404 | TYR | 0 | -0.117 | -0.076 | 13.174 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 405 | PHE | 0 | 0.003 | -0.002 | 8.299 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 406 | VAL | 0 | 0.029 | 0.005 | 8.648 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 407 | ASP | -1 | -0.780 | -0.875 | 7.594 | 2.865 | 2.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 408 | HIS | 0 | 0.043 | -0.003 | 6.772 | -1.064 | -1.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 409 | ASN | 0 | -0.067 | -0.022 | 7.280 | -1.056 | -1.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 410 | THR | 0 | -0.037 | -0.033 | 10.586 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 411 | LYS | 1 | 0.802 | 0.909 | 11.951 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 412 | THR | 0 | 0.012 | 0.022 | 12.703 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 413 | THR | 0 | -0.010 | -0.028 | 12.193 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 414 | THR | 0 | -0.006 | -0.012 | 13.047 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 415 | TRP | 0 | 0.017 | -0.012 | 13.928 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 416 | ASP | -1 | -0.847 | -0.909 | 15.187 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 417 | ASP | -1 | -0.768 | -0.880 | 10.141 | 2.240 | 2.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 418 | PRO | 0 | 0.023 | 0.022 | 8.280 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 419 | ARG | 1 | 0.771 | 0.861 | 6.851 | -2.104 | -2.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 420 | LEU | 0 | -0.063 | -0.029 | 10.874 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 421 | PRO | 0 | -0.015 | -0.014 | 14.503 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 422 | SER | 0 | -0.015 | 0.004 | 16.822 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 423 | SER | 0 | -0.037 | -0.014 | 18.736 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 424 | LEU | 0 | 0.003 | -0.011 | 21.692 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 425 | ASP | -1 | -0.903 | -0.944 | 22.333 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 426 | GLN | 0 | -0.011 | -0.014 | 25.040 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 427 | ASN | 0 | -0.025 | -0.010 | 28.767 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 428 | VAL | 0 | 0.025 | 0.018 | 26.215 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 429 | PRO | 0 | 0.033 | 0.014 | 29.014 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 430 | GLN | 0 | 0.085 | 0.025 | 30.108 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 431 | TYR | 0 | 0.101 | 0.050 | 31.722 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 432 | LYS | 1 | 0.919 | 0.962 | 24.943 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 433 | ARG | 1 | 0.816 | 0.913 | 26.577 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 434 | ASP | -1 | -0.842 | -0.916 | 26.492 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 435 | PHE | 0 | 0.031 | 0.023 | 25.490 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 436 | ARG | 1 | 0.938 | 0.967 | 21.070 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 437 | ARG | 1 | 0.942 | 0.972 | 22.840 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 438 | LYS | 1 | 0.821 | 0.904 | 24.115 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 439 | VAL | 0 | 0.053 | 0.033 | 21.304 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 440 | ILE | 0 | -0.037 | -0.007 | 18.749 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 441 | TYR | 0 | -0.013 | 0.010 | 20.691 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 442 | PHE | 0 | 0.033 | 0.012 | 23.162 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 443 | ARG | 1 | 0.855 | 0.899 | 19.304 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 444 | SER | 0 | -0.099 | -0.043 | 18.220 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 445 | GLN | 0 | 0.006 | -0.003 | 19.382 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 446 | PRO | 0 | -0.020 | -0.014 | 21.195 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 447 | ALA | 0 | 0.016 | 0.009 | 22.325 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 448 | LEU | 0 | -0.036 | 0.000 | 21.760 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 449 | ARG | 1 | 0.911 | 0.961 | 17.173 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 450 | ILE | 0 | -0.019 | -0.004 | 15.936 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 451 | LEU | 0 | 0.001 | 0.009 | 17.274 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 452 | PRO | 0 | -0.028 | -0.020 | 15.207 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 453 | GLY | 0 | 0.042 | 0.023 | 17.028 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 454 | GLN | 0 | -0.047 | -0.048 | 18.192 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 455 | CYS | 0 | -0.077 | -0.017 | 20.750 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 456 | HIS | 0 | -0.043 | -0.029 | 22.799 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 457 | ILE | 0 | 0.029 | 0.028 | 26.012 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 458 | LYS | 1 | 0.941 | 0.979 | 28.515 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 459 | VAL | 0 | 0.017 | 0.013 | 31.107 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 460 | ARG | 1 | 0.956 | 0.986 | 33.564 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 461 | ARG | 1 | 0.901 | 0.939 | 30.878 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 462 | LYS | 1 | 0.940 | 0.964 | 35.988 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 463 | ASN | 0 | -0.039 | -0.012 | 38.533 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 464 | ILE | 0 | 0.024 | 0.020 | 32.681 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 465 | PHE | 0 | 0.062 | 0.044 | 36.316 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 466 | GLU | -1 | -0.866 | -0.943 | 38.469 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 467 | ASP | -1 | -0.823 | -0.924 | 36.022 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 468 | ALA | 0 | 0.002 | -0.012 | 33.677 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 469 | TYR | 0 | 0.008 | 0.015 | 34.674 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 470 | GLN | 0 | 0.006 | -0.008 | 37.104 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 471 | GLU | -1 | -0.889 | -0.973 | 31.280 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 472 | ILE | 0 | -0.047 | -0.014 | 30.059 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 473 | MET | 0 | -0.041 | -0.016 | 32.879 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 474 | ARG | 1 | 0.854 | 0.949 | 34.625 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 475 | GLN | 0 | 0.027 | 0.036 | 28.315 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 476 | THR | 0 | 0.043 | 0.024 | 30.432 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 477 | PRO | 0 | 0.060 | 0.010 | 29.495 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 478 | GLU | -1 | -0.915 | -0.968 | 26.675 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 479 | ASP | -1 | -0.920 | -0.959 | 25.182 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 480 | LEU | 0 | -0.008 | -0.011 | 25.072 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 481 | LYS | 1 | 0.948 | 0.986 | 23.119 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 482 | LYS | 1 | 0.883 | 0.951 | 20.218 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 483 | ARG | 1 | 0.930 | 0.954 | 15.488 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 484 | LEU | 0 | 0.029 | 0.030 | 19.138 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 485 | MET | 0 | -0.085 | -0.046 | 19.939 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 486 | ILE | 0 | 0.036 | 0.025 | 22.735 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 487 | LYS | 1 | 0.911 | 0.954 | 24.051 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 488 | PHE | 0 | 0.018 | -0.001 | 27.831 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 489 | ASP | -1 | -0.911 | -0.976 | 31.263 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 490 | GLY | 0 | -0.034 | -0.018 | 34.009 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 491 | GLU | -1 | -0.985 | -0.989 | 33.864 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 492 | GLU | -1 | -1.004 | -0.989 | 28.239 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 501 | ARG | 1 | 0.873 | 0.923 | 21.763 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 502 | GLU | -1 | -0.752 | -0.857 | 25.644 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 503 | PHE | 0 | -0.033 | -0.003 | 27.731 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 504 | PHE | 0 | 0.006 | -0.009 | 25.505 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 505 | PHE | 0 | -0.013 | 0.016 | 29.804 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 506 | LEU | 0 | 0.043 | 0.011 | 31.728 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 507 | LEU | 0 | -0.005 | 0.004 | 32.258 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 508 | SER | 0 | -0.025 | -0.039 | 32.807 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 509 | HIS | 0 | -0.033 | -0.017 | 35.431 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 510 | GLU | -1 | -0.909 | -0.955 | 37.757 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 511 | MET | 0 | -0.079 | -0.041 | 34.183 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 512 | PHE | 0 | -0.069 | -0.032 | 35.706 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 513 | ASN | 0 | 0.069 | 0.041 | 41.078 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 514 | PRO | 0 | 0.040 | 0.016 | 43.815 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 515 | PHE | 0 | -0.034 | -0.010 | 47.189 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 516 | TYR | 0 | -0.054 | -0.014 | 43.181 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 517 | CYS | 0 | -0.070 | -0.018 | 47.195 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 518 | LEU | 0 | -0.012 | 0.003 | 42.497 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 519 | PHE | 0 | 0.017 | -0.016 | 40.405 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 520 | GLU | -1 | -0.885 | -0.953 | 45.090 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 521 | TYR | 0 | 0.013 | -0.006 | 44.001 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 522 | SER | 0 | 0.017 | 0.012 | 46.824 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 523 | ALA | 0 | 0.036 | 0.026 | 49.003 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 524 | TYR | 0 | -0.057 | -0.052 | 51.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 525 | ASP | -1 | -0.921 | -0.950 | 50.233 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 526 | ASN | 0 | 0.025 | 0.029 | 46.473 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 527 | TYR | 0 | -0.024 | -0.016 | 44.478 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 528 | THR | 0 | -0.026 | -0.012 | 42.307 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 529 | ILE | 0 | -0.047 | -0.019 | 39.435 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 530 | GLN | 0 | -0.011 | -0.014 | 43.075 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 531 | ILE | 0 | -0.034 | -0.020 | 42.986 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 532 | ASN | 0 | 0.037 | 0.025 | 45.883 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 533 | PRO | 0 | 0.055 | 0.031 | 49.005 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 534 | ASN | 0 | -0.002 | -0.004 | 51.494 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 535 | SER | 0 | 0.041 | 0.000 | 48.085 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 536 | GLY | 0 | -0.048 | -0.039 | 50.131 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 537 | ILE | 0 | -0.046 | -0.009 | 52.027 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 538 | ASN | 0 | 0.025 | 0.021 | 49.256 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 539 | PRO | 0 | -0.005 | 0.007 | 49.603 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 540 | GLU | -1 | -0.871 | -0.929 | 46.204 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 541 | HIS | 0 | -0.023 | -0.033 | 45.253 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 542 | LEU | 0 | 0.037 | 0.020 | 44.078 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 543 | ASN | 0 | -0.003 | -0.004 | 41.899 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 544 | TYR | 0 | -0.001 | -0.006 | 40.287 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 545 | PHE | 0 | 0.020 | 0.018 | 39.799 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 546 | LYS | 1 | 0.907 | 0.983 | 36.835 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 547 | PHE | 0 | 0.002 | -0.035 | 34.186 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 548 | ILE | 0 | 0.019 | -0.004 | 35.038 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 549 | GLY | 0 | 0.028 | 0.016 | 35.021 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 550 | ARG | 1 | 0.793 | 0.903 | 32.154 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 551 | VAL | 0 | 0.009 | 0.003 | 30.684 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 552 | VAL | 0 | 0.010 | 0.009 | 30.035 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 553 | GLY | 0 | 0.045 | 0.014 | 29.665 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 554 | LEU | 0 | -0.040 | -0.018 | 25.469 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 555 | GLY | 0 | -0.004 | -0.017 | 25.329 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 556 | VAL | 0 | 0.050 | 0.039 | 24.971 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 557 | PHE | 0 | -0.002 | 0.004 | 20.703 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 558 | HIS | 0 | -0.078 | -0.031 | 20.562 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 559 | ARG | 1 | 0.789 | 0.883 | 16.323 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 560 | ARG | 1 | 0.869 | 0.969 | 19.210 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 561 | PHE | 0 | 0.016 | 0.012 | 23.906 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 562 | LEU | 0 | -0.013 | -0.013 | 27.674 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 563 | ASP | -1 | -0.895 | -0.944 | 31.227 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 564 | ALA | 0 | 0.018 | 0.009 | 33.860 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 565 | PHE | 0 | 0.014 | 0.008 | 36.143 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 566 | PHE | 0 | -0.002 | 0.012 | 35.169 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 567 | VAL | 0 | 0.061 | 0.041 | 39.979 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 568 | GLY | 0 | 0.057 | 0.014 | 41.375 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 569 | ALA | 0 | 0.041 | 0.004 | 41.668 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 570 | LEU | 0 | 0.027 | 0.016 | 40.012 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 571 | TYR | 0 | 0.055 | 0.028 | 35.090 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 572 | LYS | 1 | 0.818 | 0.912 | 38.132 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 573 | MET | 0 | 0.000 | 0.011 | 40.702 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 574 | MET | 0 | -0.027 | -0.011 | 34.321 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 575 | LEU | 0 | -0.083 | -0.019 | 34.275 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 576 | ARG | 1 | 0.910 | 0.963 | 37.657 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 577 | LYS | 1 | 0.901 | 0.963 | 38.398 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 578 | LYS | 1 | 0.934 | 0.973 | 42.592 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 579 | VAL | 0 | 0.022 | 0.010 | 45.957 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 580 | VAL | 0 | -0.087 | -0.062 | 47.657 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 581 | LEU | 0 | 0.124 | 0.046 | 50.461 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 582 | GLN | 0 | 0.025 | 0.000 | 48.780 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 583 | ASP | -1 | -0.794 | -0.898 | 45.862 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 584 | MET | 0 | -0.052 | -0.004 | 48.119 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 585 | GLU | -1 | -0.943 | -0.950 | 48.971 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 586 | GLY | 0 | -0.011 | -0.009 | 46.630 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 587 | VAL | 0 | -0.109 | -0.049 | 47.057 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 588 | ASP | -1 | -0.776 | -0.921 | 48.804 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 589 | ALA | 0 | 0.091 | 0.048 | 52.395 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 590 | GLU | -1 | -0.910 | -0.945 | 53.872 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 591 | VAL | 0 | 0.003 | -0.011 | 55.646 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 592 | TYR | 0 | -0.042 | -0.014 | 52.962 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 593 | ASN | 0 | 0.016 | 0.000 | 55.884 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 594 | SER | 0 | -0.010 | 0.006 | 58.574 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 595 | LEU | 0 | -0.024 | -0.027 | 56.926 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 596 | ASN | 0 | -0.026 | -0.018 | 57.593 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 597 | TRP | 0 | 0.051 | 0.038 | 59.496 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 598 | MET | 0 | -0.007 | -0.001 | 62.975 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 599 | LEU | 0 | -0.098 | -0.049 | 59.223 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 600 | GLU | -1 | -0.981 | -0.979 | 60.368 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 601 | ASN | 0 | -0.083 | -0.031 | 64.654 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 602 | SER | 0 | -0.055 | -0.036 | 68.093 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 603 | ILE | 0 | -0.001 | -0.029 | 67.797 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 604 | ASP | -1 | -0.891 | -0.939 | 71.138 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 605 | GLY | 0 | -0.032 | -0.012 | 74.355 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 606 | VAL | 0 | -0.119 | -0.040 | 70.833 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 607 | LEU | 0 | -0.054 | -0.044 | 67.448 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 608 | ASP | -1 | -0.854 | -0.901 | 71.702 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 609 | LEU | 0 | -0.033 | -0.013 | 65.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 610 | THR | 0 | 0.092 | 0.044 | 68.226 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 611 | PHE | 0 | -0.051 | -0.017 | 64.080 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 612 | SER | 0 | -0.084 | -0.058 | 63.898 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 613 | ALA | 0 | 0.027 | -0.001 | 59.973 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 614 | ASP | -1 | -0.942 | -0.968 | 61.758 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 615 | ASP | -1 | -0.839 | -0.909 | 55.918 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 616 | GLU | -1 | -0.935 | -0.959 | 59.248 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 617 | ARG | 1 | 0.932 | 0.949 | 56.414 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 618 | PHE | 0 | -0.068 | -0.044 | 55.355 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 619 | GLY | 0 | 0.008 | 0.012 | 59.804 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 620 | GLU | -1 | -0.969 | -0.978 | 62.111 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 621 | VAL | 0 | 0.016 | 0.021 | 62.198 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 622 | VAL | 0 | -0.041 | -0.022 | 59.934 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 623 | THR | 0 | 0.009 | 0.009 | 61.800 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 624 | VAL | 0 | -0.038 | -0.039 | 59.217 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 625 | ASP | -1 | -0.849 | -0.907 | 62.308 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 626 | LEU | 0 | -0.025 | -0.016 | 59.864 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 627 | LYS | 1 | 0.876 | 0.948 | 60.912 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 628 | PRO | 0 | -0.027 | -0.032 | 63.538 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 629 | ASP | -1 | -0.845 | -0.929 | 66.004 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 630 | GLY | 0 | 0.018 | 0.023 | 66.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 631 | ARG | 1 | 0.863 | 0.917 | 65.466 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 632 | ASN | 0 | -0.070 | -0.037 | 68.903 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 633 | ILE | 0 | -0.087 | -0.031 | 68.603 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 634 | GLU | -1 | -0.884 | -0.953 | 70.168 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 635 | VAL | 0 | -0.035 | -0.003 | 66.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 636 | THR | 0 | 0.033 | 0.012 | 69.836 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 637 | ASP | -1 | -0.772 | -0.925 | 69.398 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 638 | GLY | 0 | -0.071 | -0.029 | 69.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 639 | ASN | 0 | -0.017 | 0.000 | 67.226 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 640 | LYS | 1 | 0.967 | 1.005 | 65.057 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 641 | LYS | 1 | 0.862 | 0.940 | 58.155 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 642 | GLU | -1 | -0.879 | -0.945 | 61.242 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 643 | TYR | 0 | 0.024 | 0.011 | 61.342 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 644 | VAL | 0 | 0.021 | 0.007 | 58.134 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 645 | GLU | -1 | -0.937 | -0.986 | 56.672 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 646 | LEU | 0 | -0.035 | -0.021 | 56.366 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 647 | TYR | 0 | 0.087 | 0.043 | 57.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 648 | THR | 0 | -0.059 | -0.040 | 53.452 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 649 | GLN | 0 | -0.042 | -0.016 | 50.565 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 650 | TRP | 0 | 0.135 | 0.060 | 52.261 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 651 | ARG | 1 | 0.807 | 0.897 | 50.531 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 652 | ILE | 0 | -0.059 | -0.027 | 47.711 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 653 | VAL | 0 | -0.032 | -0.014 | 47.537 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 654 | ASP | -1 | -0.901 | -0.963 | 49.044 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 655 | ARG | 1 | 0.808 | 0.942 | 51.652 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 656 | VAL | 0 | 0.021 | -0.003 | 46.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 657 | GLN | 0 | -0.011 | 0.011 | 47.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 658 | GLU | -1 | -0.991 | -0.999 | 46.980 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 659 | GLN | 0 | 0.093 | 0.034 | 45.633 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 660 | PHE | 0 | 0.019 | -0.013 | 40.572 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 661 | LYS | 1 | 0.921 | 0.974 | 41.932 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 662 | ALA | 0 | -0.004 | 0.001 | 41.551 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 663 | PHE | 0 | 0.005 | -0.003 | 36.590 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 664 | MET | 0 | -0.060 | -0.025 | 36.259 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 665 | ASP | -1 | -0.950 | -0.970 | 37.057 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 666 | GLY | 0 | 0.007 | 0.005 | 35.437 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 667 | PHE | 0 | -0.010 | -0.007 | 31.122 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 668 | ASN | 0 | 0.061 | 0.014 | 31.887 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 669 | GLU | -1 | -0.847 | -0.901 | 32.053 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 670 | LEU | 0 | -0.117 | -0.060 | 26.867 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 671 | ILE | 0 | -0.098 | -0.046 | 26.743 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 672 | PRO | 0 | 0.025 | 0.025 | 28.100 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 673 | GLU | -1 | -0.813 | -0.934 | 31.154 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 674 | ASP | -1 | -0.954 | -0.977 | 31.780 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 675 | LEU | 0 | -0.022 | -0.008 | 26.740 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 676 | VAL | 0 | -0.004 | -0.005 | 29.620 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 677 | THR | 0 | -0.043 | -0.015 | 31.408 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 678 | VAL | 0 | -0.045 | -0.008 | 28.990 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 679 | PHE | 0 | -0.059 | -0.043 | 26.291 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 680 | ASP | -1 | -0.856 | -0.918 | 32.263 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 681 | GLU | -1 | -0.787 | -0.934 | 34.564 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 682 | ARG | 1 | 0.999 | 1.007 | 31.888 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 683 | GLU | -1 | -0.922 | -0.981 | 30.538 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 684 | LEU | 0 | -0.001 | -0.001 | 30.472 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 685 | GLU | -1 | -0.902 | -0.946 | 31.750 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 686 | LEU | 0 | -0.041 | -0.027 | 28.971 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 687 | LEU | 0 | -0.098 | -0.043 | 25.461 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 688 | ILE | 0 | 0.009 | 0.008 | 27.626 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 689 | GLY | 0 | 0.037 | 0.029 | 29.940 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 690 | GLY | 0 | -0.032 | -0.008 | 28.439 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 691 | ILE | 0 | -0.034 | -0.024 | 28.119 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 692 | ALA | 0 | 0.053 | 0.013 | 29.973 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 693 | GLU | -1 | -0.984 | -0.972 | 32.378 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 694 | ILE | 0 | -0.026 | -0.010 | 30.256 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 695 | ASP | -1 | -0.844 | -0.937 | 29.469 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 696 | ILE | 0 | 0.005 | -0.004 | 29.519 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 697 | GLU | -1 | -0.902 | -0.948 | 29.542 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 698 | ASP | -1 | -0.812 | -0.901 | 24.475 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 699 | TRP | 0 | 0.007 | -0.006 | 24.880 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 700 | LYS | 1 | 0.906 | 0.960 | 25.300 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 701 | LYS | 1 | 0.906 | 0.965 | 21.949 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 702 | HIS | 0 | -0.129 | -0.080 | 19.374 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 703 | THR | 0 | 0.004 | 0.003 | 21.387 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 704 | ASP | -1 | -0.894 | -0.924 | 17.444 | 1.134 | 1.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 705 | TYR | 0 | 0.056 | 0.011 | 20.987 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 706 | ARG | 1 | 0.904 | 0.960 | 17.807 | -0.724 | -0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 707 | GLY | 0 | 0.028 | 0.010 | 23.301 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 708 | TYR | 0 | -0.082 | -0.052 | 25.675 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 709 | GLN | 0 | -0.029 | -0.015 | 25.892 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 710 | GLU | -1 | -0.887 | -0.948 | 26.694 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 711 | SER | 0 | -0.023 | -0.015 | 28.440 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 712 | ASP | -1 | -0.836 | -0.918 | 30.579 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 713 | GLU | -1 | -0.892 | -0.956 | 32.825 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 714 | VAL | 0 | 0.017 | 0.011 | 33.442 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 715 | ILE | 0 | 0.003 | 0.014 | 29.018 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 716 | GLN | 0 | -0.063 | -0.044 | 32.149 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 717 | TRP | 0 | -0.017 | -0.017 | 34.574 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 718 | PHE | 0 | 0.026 | 0.014 | 29.838 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 719 | TRP | 0 | 0.039 | 0.003 | 27.257 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 720 | LYS | 1 | 0.879 | 0.961 | 33.736 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 721 | CYS | 0 | 0.002 | 0.014 | 36.923 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 722 | VAL | 0 | -0.029 | -0.008 | 32.388 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 723 | SER | 0 | -0.101 | -0.063 | 35.613 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 724 | GLU | -1 | -0.880 | -0.948 | 36.936 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 725 | TRP | 0 | -0.046 | -0.009 | 35.467 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 726 | ASP | -1 | -0.735 | -0.886 | 39.000 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 727 | ASN | 0 | 0.020 | -0.020 | 35.357 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 728 | GLU | -1 | -0.898 | -0.938 | 36.456 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 729 | GLN | 0 | -0.040 | -0.023 | 37.605 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 730 | ARG | 1 | 0.859 | 0.947 | 33.387 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 731 | ALA | 0 | 0.041 | 0.022 | 32.815 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 732 | ARG | 1 | 0.997 | 0.998 | 33.364 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 733 | LEU | 0 | -0.014 | 0.002 | 31.252 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 734 | LEU | 0 | -0.018 | -0.020 | 27.320 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 735 | GLN | 0 | 0.037 | 0.012 | 29.349 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 736 | PHE | 0 | 0.017 | 0.025 | 30.854 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 737 | THR | 0 | -0.044 | 0.000 | 26.623 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 738 | THR | 0 | -0.091 | -0.051 | 24.020 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 739 | GLY | 0 | 0.024 | -0.007 | 26.023 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 740 | THR | 0 | -0.067 | -0.039 | 26.432 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 741 | SER | 0 | 0.069 | 0.027 | 29.326 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 742 | ARG | 1 | 0.880 | 0.965 | 28.476 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 743 | ILE | 0 | 0.017 | -0.002 | 24.977 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 744 | PRO | 0 | -0.038 | -0.018 | 21.559 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 745 | VAL | 0 | 0.062 | 0.024 | 24.123 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 746 | ASN | 0 | -0.152 | -0.100 | 20.021 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 747 | GLY | 0 | 0.063 | 0.054 | 23.142 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 748 | PHE | 0 | 0.036 | 0.000 | 22.386 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 749 | LYS | 1 | 0.826 | 0.927 | 16.961 | -0.824 | -0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 750 | ASP | -1 | -0.799 | -0.881 | 17.070 | 1.009 | 1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 751 | LEU | 0 | 0.008 | 0.021 | 18.358 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 752 | GLN | 0 | 0.036 | 0.003 | 16.402 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 753 | GLY | 0 | 0.043 | 0.010 | 17.518 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 754 | SER | 0 | -0.077 | -0.063 | 18.193 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 755 | ASP | -1 | -0.888 | -0.926 | 13.571 | 0.787 | 0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 756 | GLY | 0 | 0.000 | 0.004 | 13.110 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 757 | PRO | 0 | -0.018 | 0.003 | 12.485 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 758 | ARG | 1 | 0.760 | 0.878 | 13.704 | -0.946 | -0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 759 | ARG | 1 | 0.956 | 0.998 | 16.395 | -1.267 | -1.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 760 | PHE | 0 | 0.079 | 0.041 | 18.762 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 761 | THR | 0 | -0.045 | 0.004 | 20.635 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 762 | ILE | 0 | 0.053 | 0.022 | 22.726 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 763 | GLU | -1 | -0.916 | -0.977 | 24.728 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 764 | LYS | 1 | 0.930 | 0.974 | 26.189 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 765 | ALA | 0 | -0.020 | -0.013 | 28.904 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 766 | GLY | 0 | 0.041 | 0.025 | 30.788 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 767 | GLU | -1 | -0.923 | -0.970 | 34.209 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 768 | VAL | 0 | 0.009 | -0.004 | 37.746 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 769 | GLN | 0 | -0.032 | -0.024 | 39.657 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 770 | GLN | 0 | -0.046 | -0.015 | 36.816 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 771 | LEU | 0 | 0.035 | 0.022 | 38.051 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 772 | PRO | 0 | 0.010 | 0.001 | 33.415 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 773 | LYS | 1 | 0.974 | 0.998 | 31.535 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 774 | SER | 0 | 0.011 | 0.001 | 28.589 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 775 | HIS | 0 | -0.011 | 0.010 | 24.322 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 776 | THR | 0 | 0.149 | 0.074 | 24.196 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 777 | CYS | 0 | -0.082 | -0.021 | 19.973 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 778 | PHE | 0 | -0.086 | -0.070 | 17.161 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 779 | ASN | 0 | -0.001 | -0.010 | 20.064 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 780 | ARG | 1 | 0.917 | 0.963 | 20.031 | -0.549 | -0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 781 | VAL | 0 | 0.007 | 0.002 | 24.312 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 782 | ASP | -1 | -0.897 | -0.946 | 27.480 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 783 | LEU | 0 | 0.010 | -0.008 | 29.426 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 784 | PRO | 0 | 0.021 | 0.039 | 31.759 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 785 | GLN | 0 | 0.015 | 0.002 | 34.107 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 786 | TYR | 0 | -0.042 | -0.042 | 35.439 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 787 | VAL | 0 | 0.015 | -0.003 | 38.482 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 788 | ASP | -1 | -0.848 | -0.932 | 41.058 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 789 | TYR | 0 | -0.012 | -0.005 | 39.642 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 790 | ASP | -1 | -0.845 | -0.923 | 41.630 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 791 | SER | 0 | -0.025 | -0.006 | 42.669 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 792 | MET | 0 | -0.032 | -0.003 | 36.723 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 793 | LYS | 1 | 0.929 | 0.960 | 39.120 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 794 | GLN | 0 | -0.007 | 0.008 | 40.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 795 | LYS | 1 | 0.899 | 0.945 | 39.306 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 796 | LEU | 0 | -0.013 | -0.010 | 34.495 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 797 | THR | 0 | -0.023 | -0.039 | 37.774 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 798 | LEU | 0 | -0.016 | 0.012 | 40.187 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 799 | ALA | 0 | 0.027 | 0.016 | 36.143 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 800 | VAL | 0 | -0.041 | -0.028 | 34.792 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 801 | GLU | -1 | -0.940 | -0.962 | 37.163 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 802 | GLU | -1 | -0.980 | -0.999 | 39.090 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 803 | THR | 0 | -0.102 | -0.041 | 34.881 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 804 | ILE | 0 | -0.064 | -0.014 | 36.863 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |