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: MN6YZ
Calculation Name: 2PM7-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2PM7
Chain ID: A
UniProt ID: Q04491
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 348 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4597145.166121 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4459796.463864 |
| FMO2-HF: Total energy | -137348.702257 |
| FMO2-MP2: Total energy | -137749.473876 |
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:373:ALA)
Summations of interaction energy for
fragment #1(A:373:ALA)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -3.06 | -1.192 | -0.013 | -0.948 | -0.907 | 0.004 |
Interaction energy analysis for fragmet #1(A:373:ALA)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 375 | THR | 0 | -0.022 | -0.027 | 3.848 | -0.198 | 1.670 | -0.013 | -0.948 | -0.907 | 0.004 |
| 4 | A | 376 | TRP | 0 | -0.006 | -0.002 | 6.239 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 377 | TYR | 0 | -0.018 | -0.031 | 9.829 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 378 | GLY | 0 | 0.002 | 0.008 | 10.345 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 379 | GLU | -1 | -0.882 | -0.920 | 7.233 | -2.837 | -2.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 380 | PRO | 0 | -0.001 | -0.002 | 9.977 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 381 | SER | 0 | 0.008 | -0.013 | 12.500 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 382 | PRO | 0 | -0.002 | 0.004 | 15.228 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 383 | ALA | 0 | 0.006 | 0.002 | 18.153 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 384 | ALA | 0 | 0.013 | 0.006 | 19.904 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 385 | HIS | 0 | -0.044 | -0.015 | 22.988 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 386 | TRP | 0 | 0.033 | 0.016 | 26.236 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 387 | ALA | 0 | -0.026 | -0.023 | 29.599 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 388 | PHE | 0 | 0.030 | -0.003 | 32.565 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 389 | GLY | 0 | 0.026 | 0.006 | 36.250 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 390 | GLY | 0 | 0.035 | 0.037 | 34.690 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 391 | LYS | 1 | 0.886 | 0.946 | 32.849 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 392 | LEU | 0 | 0.002 | -0.001 | 25.754 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 393 | VAL | 0 | -0.015 | -0.005 | 26.316 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 394 | GLN | 0 | -0.018 | -0.008 | 22.199 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 395 | ILE | 0 | 0.006 | 0.010 | 19.518 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 396 | THR | 0 | -0.048 | -0.061 | 20.609 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 397 | PRO | 0 | 0.020 | -0.005 | 17.780 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 398 | ASP | -1 | -0.824 | -0.874 | 17.240 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 399 | GLY | 0 | -0.056 | -0.036 | 17.723 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 400 | LYS | 1 | 0.879 | 0.933 | 18.569 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 401 | GLY | 0 | 0.042 | 0.042 | 22.062 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 402 | VAL | 0 | -0.012 | -0.003 | 23.336 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 403 | SER | 0 | -0.016 | -0.014 | 25.884 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 404 | ILE | 0 | -0.007 | -0.005 | 27.500 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 405 | THR | 0 | -0.019 | 0.001 | 29.154 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 406 | ASN | 0 | 0.045 | 0.017 | 31.651 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 407 | PRO | 0 | -0.016 | 0.000 | 29.436 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 408 | LYS | 1 | 0.890 | 0.937 | 31.822 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 409 | ILE | 0 | 0.001 | 0.002 | 31.250 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 410 | SER | 0 | 0.019 | 0.010 | 34.296 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 411 | GLY | 0 | 0.010 | 0.003 | 36.283 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 412 | LEU | 0 | -0.041 | -0.008 | 36.663 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 413 | GLU | -1 | -0.891 | -0.940 | 38.922 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 414 | SER | 0 | 0.018 | 0.008 | 41.642 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 415 | ASN | 0 | 0.035 | 0.010 | 43.876 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 416 | THR | 0 | 0.034 | 0.011 | 47.461 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 417 | THR | 0 | 0.013 | 0.009 | 49.432 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 418 | LEU | 0 | 0.040 | 0.025 | 50.936 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 419 | SER | 0 | 0.023 | -0.012 | 50.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 420 | GLU | -1 | -0.927 | -0.962 | 52.670 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 421 | ALA | 0 | 0.020 | 0.025 | 55.057 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 422 | LEU | 0 | -0.017 | 0.026 | 54.462 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 423 | LYS | 1 | 0.848 | 0.929 | 53.890 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 424 | THR | 0 | -0.092 | -0.077 | 58.519 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 425 | LYS | 1 | 0.893 | 0.927 | 60.179 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 426 | ASP | -1 | -0.858 | -0.924 | 61.010 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 427 | PHE | 0 | -0.009 | -0.029 | 58.447 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 428 | LYS | 1 | 0.906 | 0.978 | 60.488 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 429 | PRO | 0 | -0.006 | -0.008 | 56.884 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 430 | LEU | 0 | 0.014 | 0.001 | 54.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 431 | ILE | 0 | 0.011 | 0.014 | 56.666 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 432 | ASN | 0 | 0.005 | 0.008 | 57.660 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 433 | GLN | 0 | -0.047 | -0.023 | 51.179 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 434 | ARG | 1 | 0.827 | 0.900 | 49.451 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 435 | LEU | 0 | 0.046 | 0.035 | 55.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 436 | VAL | 0 | -0.048 | -0.024 | 54.884 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 437 | LYS | 1 | 0.832 | 0.917 | 48.501 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 438 | VAL | 0 | 0.026 | 0.046 | 53.339 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 439 | ILE | 0 | -0.033 | -0.026 | 51.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 440 | ASP | -1 | -0.859 | -0.936 | 55.043 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 441 | ASP | -1 | -0.856 | -0.940 | 57.699 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 442 | VAL | 0 | 0.000 | 0.005 | 61.086 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 443 | ASN | 0 | -0.048 | -0.040 | 56.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 444 | GLU | -1 | -0.896 | -0.958 | 59.725 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 445 | GLU | -1 | -0.897 | -0.949 | 61.211 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 446 | ASP | -1 | -0.834 | -0.892 | 61.295 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 447 | TRP | 0 | -0.013 | -0.034 | 56.074 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 448 | ASN | 0 | 0.031 | 0.016 | 61.879 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 449 | MET | 0 | -0.080 | -0.033 | 65.007 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 450 | LEU | 0 | -0.018 | -0.026 | 61.338 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 451 | GLU | -1 | -0.907 | -0.951 | 63.906 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 452 | LYS | 1 | 0.819 | 0.894 | 65.195 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 453 | LEU | 0 | -0.024 | 0.009 | 66.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 454 | SER | 0 | -0.007 | 0.010 | 65.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 455 | MET | 0 | -0.143 | -0.081 | 67.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 456 | ASP | -1 | -0.873 | -0.934 | 69.981 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 457 | GLY | 0 | 0.012 | 0.022 | 71.297 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 458 | THR | 0 | 0.016 | -0.020 | 71.163 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 459 | GLU | -1 | -0.906 | -0.942 | 72.788 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 460 | GLU | -1 | -0.830 | -0.917 | 76.039 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 461 | PHE | 0 | 0.019 | 0.025 | 71.178 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 462 | LEU | 0 | 0.017 | -0.009 | 73.733 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 463 | LYS | 1 | 0.741 | 0.853 | 76.445 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 464 | GLU | -1 | -0.860 | -0.915 | 75.404 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 465 | ALA | 0 | 0.024 | 0.023 | 75.259 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 466 | LEU | 0 | -0.035 | -0.014 | 77.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 467 | ALA | 0 | -0.049 | -0.011 | 80.136 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 468 | PHE | 0 | -0.020 | -0.025 | 82.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 469 | ASP | -1 | -0.925 | -0.949 | 84.331 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 495 | GLU | -1 | -0.965 | -0.987 | 111.400 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 496 | THR | 0 | -0.035 | -0.024 | 113.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 497 | ASN | 0 | -0.033 | -0.024 | 115.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 498 | PHE | 0 | 0.026 | 0.019 | 119.795 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 499 | GLN | 0 | -0.001 | -0.006 | 122.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 500 | PRO | 0 | -0.038 | -0.020 | 125.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 501 | GLU | -1 | -0.903 | -0.963 | 127.855 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 502 | GLY | 0 | -0.044 | -0.006 | 130.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 503 | ASP | -1 | -0.948 | -0.965 | 132.888 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 504 | PHE | 0 | -0.020 | -0.008 | 129.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 505 | SER | 0 | -0.031 | -0.026 | 131.164 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 506 | LEU | 0 | -0.016 | -0.006 | 128.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 507 | SER | 0 | -0.020 | 0.011 | 128.171 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 508 | GLY | 0 | 0.063 | 0.020 | 128.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 509 | ASN | 0 | -0.014 | -0.032 | 128.282 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 510 | ILE | 0 | 0.036 | 0.039 | 122.055 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 511 | GLU | -1 | -0.759 | -0.878 | 124.693 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 512 | GLN | 0 | 0.002 | 0.008 | 126.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 513 | THR | 0 | -0.077 | -0.042 | 126.038 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 514 | ILE | 0 | 0.042 | 0.021 | 121.247 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 515 | SER | 0 | -0.001 | -0.020 | 124.977 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 516 | LYS | 1 | 0.886 | 0.944 | 127.317 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 517 | ASN | 0 | -0.034 | -0.005 | 124.803 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 518 | LEU | 0 | 0.037 | 0.025 | 121.958 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 519 | VAL | 0 | 0.106 | 0.057 | 125.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 520 | SER | 0 | -0.131 | -0.047 | 129.096 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 521 | GLY | 0 | 0.036 | 0.003 | 126.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 522 | ASN | 0 | -0.089 | -0.050 | 124.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 523 | ILE | 0 | 0.071 | 0.018 | 119.144 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 524 | LYS | 1 | 0.957 | 0.976 | 119.035 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 525 | SER | 0 | -0.001 | -0.005 | 119.309 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 526 | ALA | 0 | 0.004 | 0.015 | 121.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 527 | VAL | 0 | 0.033 | 0.030 | 114.882 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 528 | LYS | 1 | 0.774 | 0.891 | 117.117 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 529 | ASN | 0 | 0.020 | -0.023 | 118.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 530 | SER | 0 | -0.042 | -0.012 | 117.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 531 | LEU | 0 | 0.071 | 0.020 | 112.097 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 532 | GLU | -1 | -0.921 | -0.919 | 115.015 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 533 | ASN | 0 | -0.043 | -0.058 | 116.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 534 | ASP | -1 | -0.858 | -0.899 | 112.689 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 535 | LEU | 0 | -0.015 | -0.003 | 115.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 536 | MET | 0 | 0.035 | 0.010 | 109.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 537 | MET | 0 | 0.004 | 0.002 | 111.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 538 | GLU | -1 | -0.790 | -0.906 | 113.297 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 539 | ALA | 0 | -0.019 | -0.004 | 113.753 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 540 | MET | 0 | -0.033 | -0.025 | 108.837 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 541 | VAL | 0 | 0.028 | 0.019 | 112.626 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 542 | ILE | 0 | -0.002 | 0.001 | 115.094 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 543 | ALA | 0 | -0.027 | -0.015 | 112.827 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 544 | LEU | 0 | -0.099 | -0.038 | 110.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 545 | ASP | -1 | -0.886 | -0.947 | 113.279 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 546 | SER | 0 | -0.082 | -0.023 | 115.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 547 | ASN | 0 | 0.006 | -0.010 | 113.676 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 548 | ASN | 0 | -0.024 | -0.024 | 112.682 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 549 | GLU | -1 | -0.818 | -0.897 | 106.866 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 550 | ARG | 1 | 1.031 | 0.998 | 109.464 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 551 | LEU | 0 | -0.017 | 0.009 | 110.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 552 | LYS | 1 | 0.867 | 0.927 | 109.634 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 553 | GLU | -1 | -0.897 | -0.938 | 104.082 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 554 | SER | 0 | -0.040 | -0.024 | 107.364 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 555 | VAL | 0 | -0.008 | -0.003 | 109.454 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 556 | LYS | 1 | 0.892 | 0.949 | 102.631 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 557 | ASN | 0 | 0.016 | -0.002 | 104.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 558 | ALA | 0 | 0.026 | 0.020 | 105.245 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 559 | TYR | 0 | 0.008 | 0.000 | 102.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 560 | PHE | 0 | 0.006 | -0.020 | 100.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 561 | ALA | 0 | -0.007 | 0.015 | 101.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 562 | LYS | 1 | 0.809 | 0.905 | 103.804 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 563 | TYR | 0 | 0.017 | -0.004 | 102.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 564 | GLY | 0 | 0.049 | 0.035 | 99.125 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 565 | SER | 0 | -0.005 | -0.003 | 97.283 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 566 | LYS | 1 | 0.836 | 0.911 | 97.907 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 567 | SER | 0 | 0.035 | 0.006 | 98.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 568 | SER | 0 | 0.064 | 0.028 | 92.745 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 569 | LEU | 0 | 0.055 | 0.035 | 94.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 570 | SER | 0 | -0.012 | -0.002 | 96.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 571 | ARG | 1 | 0.845 | 0.879 | 89.901 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 572 | ILE | 0 | 0.006 | 0.009 | 90.525 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 573 | LEU | 0 | -0.004 | -0.006 | 94.242 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 574 | TYR | 0 | -0.037 | -0.019 | 95.285 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 575 | SER | 0 | 0.014 | 0.002 | 92.194 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 576 | ILE | 0 | 0.017 | 0.015 | 91.953 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 577 | SER | 0 | -0.036 | -0.016 | 95.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 578 | LYS | 1 | 0.760 | 0.883 | 95.389 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 579 | ARG | 1 | 0.922 | 0.953 | 94.300 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 580 | GLU | -1 | -0.793 | -0.896 | 91.022 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 581 | VAL | 0 | 0.025 | -0.001 | 86.126 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 582 | ASP | -1 | -0.854 | -0.937 | 85.416 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 583 | ASP | -1 | -0.817 | -0.856 | 86.334 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 584 | LEU | 0 | 0.013 | -0.006 | 87.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 585 | VAL | 0 | 0.022 | -0.010 | 81.508 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 586 | GLU | -1 | -0.860 | -0.914 | 81.006 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 587 | ASN | 0 | -0.075 | -0.050 | 83.442 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 588 | LEU | 0 | -0.082 | -0.026 | 85.701 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 589 | ASP | -1 | -0.842 | -0.902 | 83.056 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 590 | VAL | 0 | 0.096 | 0.041 | 77.571 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 591 | SER | 0 | -0.014 | -0.033 | 80.712 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 592 | GLN | 0 | -0.087 | -0.046 | 81.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 593 | TRP | 0 | 0.109 | 0.036 | 76.815 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 594 | LYS | 1 | 0.896 | 0.957 | 79.056 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 595 | PHE | 0 | -0.053 | -0.027 | 82.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 596 | ILE | 0 | -0.020 | -0.003 | 82.775 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 597 | SER | 0 | 0.022 | 0.016 | 80.612 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 598 | LYS | 1 | 0.890 | 0.934 | 82.871 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 599 | ALA | 0 | 0.009 | -0.002 | 85.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 600 | ILE | 0 | -0.010 | 0.010 | 81.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 601 | GLN | 0 | -0.010 | -0.017 | 81.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 602 | ASN | 0 | -0.059 | -0.022 | 85.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 603 | LEU | 0 | -0.048 | 0.002 | 88.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 604 | TYR | 0 | 0.038 | 0.023 | 85.762 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 605 | PRO | 0 | 0.057 | 0.039 | 86.188 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 606 | ASN | 0 | -0.081 | -0.057 | 87.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 607 | ASP | -1 | -0.876 | -0.955 | 84.984 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 608 | ILE | 0 | 0.010 | -0.003 | 78.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 609 | ALA | 0 | 0.019 | 0.020 | 79.879 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 610 | GLN | 0 | 0.023 | 0.020 | 80.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 611 | ARG | 1 | 0.815 | 0.908 | 81.167 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 612 | ASN | 0 | 0.017 | -0.014 | 76.006 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 613 | GLU | -1 | -0.867 | -0.893 | 77.478 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 614 | MET | 0 | -0.014 | -0.008 | 78.453 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 615 | MET | 0 | -0.021 | 0.001 | 77.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 616 | ILE | 0 | -0.006 | -0.004 | 72.553 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 617 | LYS | 1 | 0.860 | 0.919 | 75.199 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 618 | LEU | 0 | -0.018 | -0.009 | 77.389 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 619 | GLY | 0 | 0.027 | 0.000 | 74.092 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 620 | ASP | -1 | -0.777 | -0.856 | 71.802 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 621 | ARG | 1 | 0.854 | 0.957 | 73.294 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 622 | MET | 0 | -0.024 | 0.009 | 74.089 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 623 | LYS | 1 | 0.976 | 0.996 | 65.186 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 624 | GLU | -1 | -1.043 | -1.016 | 70.408 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 625 | ASN | 0 | -0.066 | -0.056 | 72.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 626 | GLY | 0 | -0.004 | 0.007 | 70.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 627 | HIS | 0 | -0.052 | -0.014 | 71.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 628 | ARG | 1 | 0.749 | 0.804 | 62.131 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 629 | GLN | 0 | 0.097 | 0.065 | 65.708 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 630 | ASP | -1 | -0.842 | -0.930 | 69.600 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 631 | SER | 0 | -0.089 | -0.061 | 70.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 632 | LEU | 0 | 0.034 | 0.011 | 65.575 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 633 | THR | 0 | 0.003 | 0.020 | 69.800 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 634 | LEU | 0 | -0.007 | -0.009 | 72.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 635 | TYR | 0 | -0.017 | -0.038 | 68.788 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 636 | LEU | 0 | -0.008 | -0.011 | 68.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 637 | ALA | 0 | -0.019 | -0.011 | 71.338 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 638 | ALA | 0 | -0.084 | -0.036 | 74.036 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 639 | GLY | 0 | -0.030 | -0.020 | 71.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 640 | SER | 0 | -0.023 | -0.011 | 69.748 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 641 | LEU | 0 | 0.016 | 0.002 | 63.058 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 642 | ASP | -1 | -0.833 | -0.920 | 64.887 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 643 | LYS | 1 | 0.812 | 0.907 | 65.054 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 644 | VAL | 0 | 0.034 | 0.021 | 63.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 645 | ALA | 0 | 0.000 | 0.011 | 61.009 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 646 | SER | 0 | -0.025 | -0.039 | 61.052 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 647 | ILE | 0 | -0.039 | 0.002 | 61.793 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 648 | TRP | 0 | 0.039 | 0.012 | 58.989 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 649 | LEU | 0 | -0.064 | -0.020 | 56.043 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 650 | SER | 0 | -0.124 | -0.067 | 57.014 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 651 | GLU | -1 | -0.785 | -0.888 | 58.223 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 652 | PHE | 0 | 0.008 | 0.004 | 49.748 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 653 | PRO | 0 | 0.015 | -0.002 | 52.222 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 654 | ASP | -1 | -0.883 | -0.941 | 52.275 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 655 | LEU | 0 | -0.041 | -0.012 | 53.464 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 656 | GLU | -1 | -0.851 | -0.951 | 46.845 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 657 | ASP | -1 | -0.875 | -0.945 | 48.622 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 658 | LYS | 1 | 0.818 | 0.899 | 49.748 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 659 | LEU | 0 | 0.032 | 0.027 | 47.505 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 660 | LYS | 1 | 0.837 | 0.926 | 41.508 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 661 | LYS | 1 | 0.834 | 0.894 | 45.329 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 662 | ASP | -1 | -0.933 | -0.939 | 47.455 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 663 | ASN | 0 | -0.109 | -0.067 | 43.089 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 664 | LYS | 1 | 0.946 | 1.000 | 42.003 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 665 | THR | 0 | -0.071 | -0.074 | 36.754 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 666 | ILE | 0 | -0.002 | -0.020 | 39.308 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 667 | TYR | 0 | 0.036 | 0.020 | 38.145 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 668 | GLU | -1 | -0.806 | -0.873 | 39.312 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 669 | ALA | 0 | -0.008 | 0.002 | 41.668 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 670 | HIS | 0 | 0.000 | 0.011 | 42.826 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 671 | SER | 0 | 0.010 | -0.006 | 42.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 672 | GLU | -1 | -0.884 | -0.918 | 44.314 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 673 | CYS | 0 | -0.027 | 0.002 | 46.697 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 674 | MET | 0 | -0.007 | 0.006 | 47.263 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 675 | THR | 0 | -0.086 | -0.051 | 47.036 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 676 | GLU | -1 | -0.725 | -0.807 | 49.586 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 677 | PHE | 0 | 0.039 | 0.013 | 52.423 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 678 | ILE | 0 | 0.020 | 0.015 | 51.049 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 679 | GLU | -1 | -0.802 | -0.889 | 51.799 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 680 | ARG | 1 | 0.852 | 0.911 | 55.089 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 681 | PHE | 0 | 0.001 | -0.016 | 57.134 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 682 | THR | 0 | -0.060 | -0.041 | 56.116 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 683 | VAL | 0 | -0.018 | -0.021 | 58.615 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 684 | PHE | 0 | 0.053 | 0.022 | 60.991 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 685 | SER | 0 | -0.007 | -0.009 | 61.713 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 686 | ASN | 0 | -0.070 | -0.016 | 62.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 687 | PHE | 0 | -0.015 | -0.012 | 64.455 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 688 | ILE | 0 | 0.000 | 0.024 | 66.464 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 689 | ASN | 0 | -0.019 | -0.012 | 68.576 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 690 | GLY | 0 | 0.020 | 0.013 | 66.750 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 691 | SER | 0 | -0.058 | -0.050 | 66.802 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 692 | SER | 0 | -0.032 | -0.006 | 66.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 693 | THR | 0 | 0.014 | 0.012 | 61.351 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 694 | ILE | 0 | 0.052 | 0.027 | 58.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 695 | ASN | 0 | -0.028 | -0.016 | 60.866 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 696 | ASN | 0 | 0.028 | 0.023 | 59.158 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 697 | GLU | -1 | -0.866 | -0.943 | 56.766 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 698 | GLN | 0 | 0.049 | 0.023 | 54.312 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 699 | LEU | 0 | 0.010 | 0.010 | 54.194 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 700 | ILE | 0 | 0.019 | 0.009 | 53.554 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 701 | ALA | 0 | -0.006 | 0.009 | 50.980 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 702 | LYS | 1 | 0.913 | 0.951 | 49.895 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 703 | PHE | 0 | 0.011 | -0.002 | 50.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 704 | LEU | 0 | -0.033 | -0.023 | 48.104 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 705 | GLU | -1 | -0.862 | -0.944 | 45.784 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 706 | PHE | 0 | 0.031 | 0.019 | 45.223 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 707 | ILE | 0 | 0.012 | 0.025 | 45.804 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 708 | ASN | 0 | -0.065 | -0.037 | 41.744 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 709 | LEU | 0 | 0.023 | 0.030 | 41.132 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 710 | THR | 0 | 0.018 | 0.013 | 42.147 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 711 | THR | 0 | 0.007 | -0.002 | 41.556 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 712 | SER | 0 | -0.129 | -0.040 | 37.641 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 713 | THR | 0 | -0.013 | -0.041 | 37.959 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 714 | GLY | 0 | -0.048 | -0.029 | 40.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 715 | ASN | 0 | -0.048 | -0.012 | 40.899 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 716 | PHE | 0 | 0.024 | -0.017 | 39.913 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 717 | GLU | -1 | -0.938 | -0.952 | 45.782 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 718 | LEU | 0 | 0.036 | 0.023 | 48.151 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 719 | ALA | 0 | 0.004 | -0.001 | 46.320 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 720 | THR | 0 | -0.007 | -0.028 | 48.473 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 721 | GLU | -1 | -0.943 | -0.957 | 50.833 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 722 | PHE | 0 | 0.009 | -0.004 | 51.421 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 723 | LEU | 0 | -0.014 | 0.013 | 48.082 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 724 | ASN | 0 | -0.045 | -0.047 | 52.526 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 725 | SER | 0 | -0.078 | -0.034 | 55.613 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 726 | LEU | 0 | -0.008 | 0.003 | 52.397 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 727 | PRO | 0 | 0.064 | 0.030 | 56.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 728 | SER | 0 | -0.056 | -0.029 | 56.434 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 729 | ASP | -1 | -0.925 | -0.972 | 57.423 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 730 | ASN | 0 | 0.007 | 0.008 | 52.788 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 731 | GLU | -1 | -0.869 | -0.952 | 51.403 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 732 | GLU | -1 | -0.894 | -0.928 | 47.913 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 733 | VAL | 0 | 0.022 | 0.000 | 48.914 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 734 | LYS | 1 | 0.911 | 0.962 | 51.142 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 735 | THR | 0 | -0.084 | -0.062 | 45.434 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 736 | GLU | -1 | -0.788 | -0.881 | 44.143 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 737 | LYS | 1 | 0.892 | 0.971 | 47.030 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 738 | ALA | 0 | -0.031 | -0.010 | 47.531 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 739 | ARG | 1 | 0.838 | 0.910 | 38.587 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 740 | VAL | 0 | 0.028 | 0.010 | 43.856 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 741 | LEU | 0 | 0.031 | 0.042 | 45.295 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 742 | ILE | 0 | -0.034 | -0.012 | 42.391 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 743 | ALA | 0 | -0.082 | -0.027 | 41.131 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 744 | SER | 0 | -0.051 | -0.029 | 41.919 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 745 | GLY | 0 | -0.085 | -0.050 | 44.296 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |