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: 6GM9Z
Calculation Name: 1IGN-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1IGN
Chain ID: A
UniProt ID: P11938
Base Structure: X-ray
Registration Date: 2025-07-10
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 | OptAll |
| 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 | 362 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1973522.282257 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1896214.615194 |
| FMO2-HF: Total energy | -77307.667063 |
| FMO2-MP2: Total energy | -77538.159136 |
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:360:LYS)
Summations of interaction energy for
fragment #1(A:360:LYS)
| 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. |
| -1.357 | 0.753 | -0.011 | -1.201 | -0.898 | 0.004 |
Interaction energy analysis for fragmet #1(A:360:LYS)
| 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]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4 | A | 361 | ALA | 0 | -0.019 | 0.141 | 4.467 | 0.189 | 0.495 | 0.002 | -0.139 | -0.169 | 0.000 |
| 5 | A | 362 | SER | 0 | -0.036 | -0.118 | 3.867 | -0.357 | 1.447 | -0.013 | -1.062 | -0.729 | 0.004 |
| 6 | A | 362 | SER | 0 | 0.012 | 0.086 | 7.587 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 363 | PHE | 0 | 0.052 | -0.077 | 7.049 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 363 | PHE | 0 | -0.093 | 0.075 | 7.034 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 364 | THR | 0 | -0.012 | -0.083 | 9.435 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 364 | THR | 0 | -0.050 | 0.032 | 11.528 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 365 | ASP | 0 | 0.135 | -0.091 | 12.804 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 365 | ASP | -1 | -0.839 | -0.765 | 17.211 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 366 | GLU | 0 | 0.004 | -0.138 | 16.318 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 366 | GLU | -1 | -0.825 | -0.756 | 16.246 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 367 | GLU | 0 | 0.106 | -0.101 | 12.742 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 367 | GLU | -1 | -0.862 | -0.762 | 10.310 | -0.757 | -0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 368 | ASP | 0 | 0.104 | -0.095 | 14.249 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 368 | ASP | -1 | -0.867 | -0.767 | 13.383 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 369 | GLU | 0 | 0.072 | -0.116 | 15.348 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 369 | GLU | -1 | -0.812 | -0.750 | 19.651 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 370 | PHE | 0 | 0.070 | -0.076 | 17.642 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 370 | PHE | 0 | -0.067 | 0.096 | 15.610 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 371 | ILE | 0 | 0.060 | -0.090 | 15.486 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 371 | ILE | 0 | -0.091 | 0.063 | 12.152 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 372 | LEU | 0 | 0.057 | -0.127 | 16.769 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 372 | LEU | 0 | -0.130 | 0.115 | 18.472 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 373 | ASP | 0 | 0.088 | -0.089 | 19.786 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 373 | ASP | -1 | -0.836 | -0.771 | 21.976 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 374 | VAL | 0 | 0.084 | -0.109 | 20.342 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 374 | VAL | 0 | -0.065 | 0.124 | 19.420 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 375 | VAL | 0 | 0.072 | -0.103 | 20.577 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 375 | VAL | 0 | -0.076 | 0.091 | 19.081 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 376 | ARG | 0 | 0.028 | -0.118 | 21.860 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 376 | ARG | 1 | 0.717 | 0.987 | 22.730 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 377 | LYS | 0 | 0.069 | -0.072 | 24.537 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 377 | LYS | 1 | 0.789 | 1.008 | 24.883 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 378 | ASN | 0 | 0.013 | -0.087 | 24.217 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 378 | ASN | 0 | -0.125 | 0.044 | 23.317 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 379 | PRO | 0 | 0.135 | -0.049 | 25.000 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 380 | THR | 0 | 0.040 | 0.011 | 26.654 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 380 | THR | 0 | -0.002 | 0.091 | 28.773 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 381 | ARG | 0 | -0.007 | -0.127 | 24.259 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 381 | ARG | 1 | 0.767 | 0.978 | 22.158 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 382 | ARG | 0 | 0.118 | -0.056 | 22.059 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 382 | ARG | 1 | 0.800 | 1.028 | 22.980 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 383 | THR | 0 | -0.013 | -0.061 | 21.159 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 383 | THR | 0 | -0.033 | 0.058 | 23.292 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 384 | THR | 0 | -0.003 | -0.083 | 21.640 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 384 | THR | 0 | -0.040 | 0.052 | 21.444 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 385 | HIS | 0 | 0.057 | -0.098 | 17.655 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 385 | HIS | 0 | -0.003 | 0.114 | 16.478 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 386 | THR | 0 | 0.075 | -0.032 | 17.248 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 386 | THR | 0 | -0.014 | 0.062 | 20.468 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 387 | LEU | 0 | 0.172 | -0.055 | 18.686 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 387 | LEU | 0 | -0.106 | 0.102 | 19.263 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 388 | TYR | 0 | 0.055 | -0.085 | 15.203 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 388 | TYR | 0 | -0.138 | 0.037 | 14.187 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 389 | ASP | 0 | 0.166 | -0.071 | 13.989 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 389 | ASP | -1 | -0.950 | -0.850 | 14.416 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 390 | GLU | 0 | 0.054 | -0.114 | 15.023 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 390 | GLU | -1 | -0.872 | -0.751 | 19.011 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 391 | ILE | 0 | 0.107 | -0.061 | 15.606 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 391 | ILE | 0 | -0.115 | 0.080 | 13.771 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 392 | SER | 0 | 0.045 | -0.093 | 12.033 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 392 | SER | 0 | -0.044 | 0.044 | 11.222 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 393 | HIS | 0 | 0.059 | -0.094 | 12.768 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 393 | HIS | 0 | -0.115 | 0.076 | 16.991 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 394 | TYR | 0 | 0.003 | -0.102 | 15.108 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 394 | TYR | 0 | -0.103 | 0.069 | 16.456 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 395 | VAL | 0 | 0.056 | -0.086 | 12.088 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 395 | VAL | 0 | -0.117 | 0.089 | 11.185 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 396 | PRO | 0 | 0.109 | -0.078 | 10.068 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 397 | ASN | 0 | 0.074 | 0.019 | 7.159 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 397 | ASN | 0 | -0.114 | 0.059 | 6.953 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 398 | HIS | 0 | -0.032 | -0.112 | 5.235 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 398 | HIS | 1 | 0.710 | 0.951 | 5.226 | 0.679 | 0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 399 | THR | 0 | 0.122 | -0.045 | 6.907 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 399 | THR | 0 | -0.006 | 0.087 | 7.106 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 400 | GLY | 0 | 0.149 | -0.032 | 8.946 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 401 | ASN | 0 | 0.049 | -0.007 | 10.819 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 401 | ASN | 0 | -0.132 | 0.054 | 9.918 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 402 | SER | 0 | 0.024 | -0.069 | 7.125 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 402 | SER | 0 | -0.042 | 0.057 | 6.650 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 403 | ILE | 0 | 0.109 | -0.104 | 8.596 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 403 | ILE | 0 | -0.091 | 0.143 | 9.546 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 404 | ARG | 0 | 0.191 | -0.059 | 11.075 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 404 | ARG | 1 | 0.721 | 0.980 | 13.859 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 405 | HIS | 0 | -0.022 | -0.129 | 11.969 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 405 | HIS | 0 | -0.043 | 0.107 | 10.822 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 406 | ARG | 0 | 0.076 | -0.117 | 11.256 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 406 | ARG | 1 | 0.761 | 1.011 | 10.201 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 407 | PHE | 0 | 0.135 | -0.072 | 12.156 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 407 | PHE | 0 | -0.043 | 0.105 | 15.653 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 408 | ARG | 0 | 0.073 | -0.109 | 15.598 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 408 | ARG | 1 | 0.827 | 1.032 | 16.132 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 409 | VAL | 0 | 0.059 | -0.067 | 15.588 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 409 | VAL | 0 | -0.094 | 0.105 | 14.609 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 410 | TYR | 0 | 0.051 | -0.076 | 15.060 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 410 | TYR | 0 | -0.088 | 0.075 | 12.042 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 411 | LEU | 0 | 0.119 | -0.115 | 16.328 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 411 | LEU | 0 | -0.108 | 0.112 | 14.432 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 412 | SER | 0 | 0.099 | -0.040 | 17.942 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 412 | SER | 0 | -0.091 | 0.034 | 19.824 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 413 | LYS | 0 | 0.054 | -0.095 | 20.692 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 413 | LYS | 1 | 0.761 | 1.008 | 18.428 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 414 | ARG | 0 | 0.003 | -0.153 | 21.289 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 414 | ARG | 1 | 0.788 | 0.980 | 16.584 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 415 | LEU | 0 | 0.107 | -0.054 | 22.501 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 415 | LEU | 0 | -0.161 | 0.075 | 22.340 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 416 | GLU | 0 | 0.086 | -0.094 | 23.672 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 416 | GLU | -1 | -0.921 | -0.806 | 26.411 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 417 | TYR | 0 | 0.029 | -0.094 | 27.058 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 417 | TYR | 0 | -0.068 | 0.071 | 27.868 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 418 | VAL | 0 | 0.052 | -0.084 | 26.969 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 418 | VAL | 0 | -0.077 | 0.082 | 26.273 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 419 | TYR | 0 | 0.120 | -0.091 | 28.537 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 419 | TYR | 0 | -0.082 | 0.088 | 26.502 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 420 | GLU | 0 | 0.088 | -0.094 | 30.502 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 420 | GLU | -1 | -0.961 | -0.844 | 34.471 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 421 | VAL | 0 | 0.013 | -0.120 | 32.518 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 421 | VAL | 0 | -0.065 | 0.086 | 30.453 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 422 | ASP | 0 | 0.102 | -0.057 | 33.697 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 422 | ASP | -1 | -0.867 | -0.825 | 36.959 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 423 | LYS | 0 | 0.083 | -0.085 | 35.668 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 423 | LYS | 1 | 0.817 | 1.037 | 39.488 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 424 | PHE | 0 | -0.016 | -0.118 | 37.041 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 424 | PHE | 0 | -0.042 | 0.089 | 37.529 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 425 | GLY | 0 | -0.003 | -0.114 | 32.873 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 426 | LYS | 0 | 0.041 | 0.018 | 31.737 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 426 | LYS | 1 | 0.837 | 1.023 | 34.021 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 427 | LEU | 0 | 0.085 | -0.086 | 32.015 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 427 | LEU | 0 | -0.080 | 0.094 | 28.614 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 428 | VAL | 0 | 0.059 | -0.115 | 32.995 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 428 | VAL | 0 | -0.075 | 0.116 | 35.904 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 429 | ARG | 0 | -0.003 | -0.104 | 35.532 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 429 | ARG | 1 | 0.767 | 0.988 | 34.329 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 430 | ASP | 0 | 0.068 | -0.054 | 37.536 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 430 | ASP | -1 | -0.862 | -0.815 | 39.665 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 431 | ASP | 0 | 0.032 | -0.131 | 40.722 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 431 | ASP | -1 | -0.931 | -0.837 | 44.451 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 432 | ASP | 0 | 0.051 | -0.119 | 41.065 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 432 | ASP | -1 | -0.997 | -0.840 | 40.474 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 433 | GLY | 0 | -0.044 | -0.116 | 37.817 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 434 | ASN | 0 | 0.058 | 0.015 | 35.413 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 434 | ASN | 0 | -0.119 | 0.038 | 36.324 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 435 | LEU | 0 | 0.076 | -0.107 | 32.664 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 435 | LEU | 0 | -0.114 | 0.072 | 30.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 436 | ILE | 0 | 0.131 | -0.097 | 34.199 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 436 | ILE | 0 | -0.047 | 0.151 | 36.359 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 437 | LYS | 0 | 0.089 | -0.107 | 32.495 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 437 | LYS | 1 | 0.827 | 1.052 | 30.370 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 438 | THR | 0 | 0.029 | -0.065 | 32.296 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 438 | THR | 0 | -0.010 | 0.089 | 32.529 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 439 | LYS | 0 | 0.080 | -0.093 | 31.573 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 439 | LYS | 1 | 0.765 | 0.996 | 30.640 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 440 | VAL | 0 | 0.048 | -0.126 | 32.389 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 440 | VAL | 0 | -0.074 | 0.124 | 35.250 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 441 | LEU | 0 | 0.079 | -0.105 | 30.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 441 | LEU | 0 | -0.083 | 0.097 | 27.495 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 442 | PRO | 0 | 0.054 | -0.052 | 29.931 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 443 | PRO | 0 | 0.026 | 0.002 | 30.965 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 444 | SER | 0 | 0.096 | 0.060 | 28.649 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 444 | SER | 0 | -0.075 | 0.035 | 27.982 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 445 | ILE | 0 | 0.066 | -0.086 | 28.262 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 445 | ILE | 0 | -0.092 | 0.085 | 26.234 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 446 | LYS | 0 | 0.010 | -0.108 | 29.681 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 446 | LYS | 1 | 0.886 | 1.055 | 28.353 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 447 | ARG | 0 | 0.134 | -0.107 | 30.956 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 447 | ARG | 1 | 0.779 | 1.028 | 34.370 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 448 | LYS | 0 | 0.048 | -0.089 | 33.309 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 448 | LYS | 1 | 0.910 | 1.073 | 30.912 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 449 | PHE | 0 | 0.058 | -0.087 | 34.443 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 449 | PHE | 0 | -0.051 | 0.084 | 36.572 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 450 | SER | 0 | -0.016 | -0.080 | 37.799 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 450 | SER | 0 | -0.041 | 0.034 | 40.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 451 | ALA | 0 | 0.127 | -0.116 | 40.426 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 451 | ALA | 0 | -0.008 | 0.169 | 42.724 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 452 | ASP | 0 | 0.122 | -0.067 | 43.218 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 452 | ASP | -1 | -0.802 | -0.741 | 44.047 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 453 | GLU | 0 | 0.069 | -0.067 | 42.841 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 453 | GLU | -1 | -0.877 | -0.775 | 40.401 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 454 | ASP | 0 | 0.066 | -0.101 | 43.394 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 454 | ASP | -1 | -0.850 | -0.777 | 41.379 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 455 | TYR | 0 | 0.141 | -0.109 | 44.350 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 455 | TYR | 0 | -0.104 | 0.091 | 47.772 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 456 | THR | 0 | 0.058 | -0.085 | 47.531 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 456 | THR | 0 | -0.111 | 0.030 | 47.477 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 457 | LEU | 0 | 0.102 | -0.082 | 46.476 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 457 | LEU | 0 | -0.148 | 0.069 | 44.235 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 458 | ALA | 0 | 0.060 | -0.120 | 47.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 458 | ALA | 0 | -0.033 | 0.119 | 48.203 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 459 | ILE | 0 | 0.059 | -0.119 | 49.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 459 | ILE | 0 | -0.058 | 0.145 | 52.078 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 460 | ALA | 0 | 0.140 | -0.083 | 51.596 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 460 | ALA | 0 | -0.089 | 0.095 | 50.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 461 | VAL | 0 | 0.047 | -0.123 | 51.517 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 461 | VAL | 0 | -0.115 | 0.091 | 49.558 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 462 | LYS | 0 | 0.098 | -0.087 | 52.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 462 | LYS | 1 | 0.785 | 1.031 | 54.290 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 463 | LYS | 0 | 0.099 | -0.088 | 55.331 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 463 | LYS | 1 | 0.752 | 0.985 | 56.523 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 464 | GLN | 0 | 0.073 | -0.089 | 55.837 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 464 | GLN | 0 | -0.125 | 0.053 | 55.112 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 465 | PHE | 0 | 0.053 | -0.089 | 56.414 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 465 | PHE | 0 | -0.089 | 0.048 | 52.610 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 466 | TYR | 0 | 0.189 | -0.054 | 57.980 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 466 | TYR | 0 | -0.083 | 0.086 | 60.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 467 | ARG | 0 | 0.065 | -0.079 | 60.574 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 467 | ARG | 1 | 0.770 | 1.000 | 57.130 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 468 | ASP | 0 | 0.064 | -0.085 | 60.598 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 468 | ASP | -1 | -0.929 | -0.822 | 58.350 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 469 | LEU | 0 | 0.040 | -0.076 | 61.853 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 469 | LEU | 0 | -0.079 | 0.074 | 59.969 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 470 | PHE | 0 | 0.053 | -0.086 | 63.507 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 470 | PHE | 0 | -0.083 | 0.080 | 64.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 471 | GLN | 0 | 0.101 | -0.061 | 65.453 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 471 | GLN | 0 | -0.118 | 0.084 | 64.415 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 472 | ILE | 0 | 0.115 | -0.108 | 65.995 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 472 | ILE | 0 | -0.082 | 0.104 | 67.054 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 473 | ASP | 0 | 0.070 | -0.141 | 64.447 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 473 | ASP | -1 | -0.904 | -0.776 | 63.985 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 474 | PRO | 0 | -0.064 | -0.140 | 60.425 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 475 | ASP | 0 | 0.093 | 0.040 | 62.986 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 475 | ASP | -1 | -0.911 | -0.802 | 60.722 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 476 | THR | 0 | -0.029 | -0.117 | 63.639 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 476 | THR | 0 | -0.045 | 0.037 | 66.389 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 477 | GLY | 0 | 0.045 | -0.060 | 67.116 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 478 | ARG | 0 | 0.118 | -0.003 | 68.920 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 478 | ARG | 1 | 0.856 | 1.079 | 67.359 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 479 | SER | 0 | 0.081 | -0.059 | 68.870 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 479 | SER | 0 | -0.019 | 0.074 | 72.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 480 | LEU | 0 | -0.013 | -0.159 | 67.316 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 480 | LEU | 0 | -0.104 | 0.113 | 64.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 481 | ILE | 0 | -0.113 | -0.141 | 68.733 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 481 | ILE | 0 | 0.049 | 0.048 | 69.951 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 513 | ARG | 0 | 0.165 | 0.062 | 61.101 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 513 | ARG | 1 | 0.654 | 0.939 | 57.252 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 514 | THR | 0 | 0.007 | -0.081 | 57.701 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 514 | THR | 0 | 0.035 | 0.093 | 56.772 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 515 | GLN | 0 | 0.021 | -0.083 | 56.431 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 515 | GLN | 0 | -0.059 | 0.048 | 54.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 516 | SER | 0 | 0.006 | -0.072 | 54.031 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 516 | SER | 0 | 0.060 | 0.109 | 54.542 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 517 | ARG | 0 | 0.055 | -0.079 | 54.207 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 517 | ARG | 1 | 0.766 | 0.998 | 55.135 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 518 | ARG | 0 | 0.103 | -0.101 | 50.890 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 518 | ARG | 1 | 0.914 | 1.081 | 45.346 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 519 | GLY | 0 | -0.043 | -0.108 | 51.074 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 520 | PRO | 0 | 0.035 | 0.014 | 53.596 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 521 | ILE | 0 | 0.101 | 0.002 | 51.795 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 521 | ILE | 0 | -0.090 | 0.109 | 50.128 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 522 | ALA | 0 | 0.120 | -0.091 | 53.338 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 522 | ALA | 0 | -0.050 | 0.130 | 55.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 523 | ARG | 0 | 0.144 | -0.099 | 53.246 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 523 | ARG | 1 | 0.795 | 1.035 | 55.200 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 524 | GLU | 0 | -0.035 | -0.107 | 51.155 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 524 | GLU | -1 | -0.824 | -0.774 | 52.006 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 525 | PHE | 0 | 0.165 | -0.063 | 51.634 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 525 | PHE | 0 | -0.090 | 0.090 | 49.503 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 526 | PHE | 0 | 0.096 | -0.076 | 46.903 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 526 | PHE | 0 | -0.127 | 0.057 | 45.909 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 527 | LYS | 0 | 0.141 | -0.061 | 47.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 527 | LYS | 1 | 0.769 | 1.019 | 48.110 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 528 | HIS | 0 | 0.084 | -0.066 | 48.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 528 | HIS | 1 | 0.715 | 0.945 | 52.442 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 529 | PHE | 0 | 0.204 | -0.041 | 48.826 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 529 | PHE | 0 | -0.099 | 0.078 | 45.763 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 530 | ALA | 0 | 0.035 | -0.109 | 45.208 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 530 | ALA | 0 | -0.099 | 0.060 | 44.303 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 531 | GLU | 0 | 0.008 | -0.121 | 45.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 531 | GLU | -1 | -0.885 | -0.802 | 48.580 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 532 | GLU | 0 | 0.131 | -0.092 | 48.363 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 532 | GLU | -1 | -0.977 | -0.815 | 50.166 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 533 | HIS | 0 | -0.041 | -0.097 | 46.398 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 533 | HIS | 1 | 0.735 | 0.977 | 45.712 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 534 | ALA | 0 | 0.269 | -0.069 | 43.802 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 534 | ALA | 0 | -0.052 | 0.128 | 43.591 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 535 | ALA | 0 | 0.033 | -0.118 | 40.548 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 535 | ALA | 0 | -0.070 | 0.113 | 40.625 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 536 | HIS | 0 | -0.022 | -0.128 | 38.984 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 536 | HIS | 1 | 0.713 | 0.959 | 37.170 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 537 | THR | 0 | 0.122 | -0.006 | 39.276 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 537 | THR | 0 | -0.029 | 0.048 | 38.374 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 538 | GLU | 0 | 0.174 | -0.074 | 40.988 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 538 | GLU | -1 | -0.919 | -0.809 | 43.841 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 539 | ASN | 0 | 0.035 | -0.092 | 39.922 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 539 | ASN | 0 | -0.084 | 0.061 | 39.159 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 540 | ALA | 0 | 0.148 | -0.067 | 38.348 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 540 | ALA | 0 | -0.106 | 0.095 | 37.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 541 | TRP | 0 | 0.069 | -0.129 | 39.073 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 541 | TRP | 0 | -0.097 | 0.136 | 43.259 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 542 | ARG | 0 | 0.176 | -0.052 | 42.459 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 542 | ARG | 1 | 0.813 | 1.055 | 42.776 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 543 | ASP | 0 | 0.056 | -0.092 | 39.191 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 543 | ASP | -1 | -0.844 | -0.777 | 37.507 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 544 | ARG | 0 | 0.068 | -0.106 | 39.804 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 544 | ARG | 1 | 0.677 | 0.952 | 37.424 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 545 | PHE | 0 | 0.127 | -0.074 | 40.633 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 545 | PHE | 0 | -0.061 | 0.089 | 44.977 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 546 | ARG | 0 | 0.026 | -0.102 | 42.730 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 546 | ARG | 1 | 0.797 | 0.989 | 40.163 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 547 | LYS | 0 | 0.020 | -0.112 | 38.888 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 547 | LYS | 1 | 0.768 | 0.984 | 36.499 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 548 | PHE | 0 | 0.076 | -0.035 | 39.853 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 548 | PHE | 0 | -0.116 | 0.038 | 35.018 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 549 | LEU | 0 | 0.223 | -0.050 | 41.173 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 549 | LEU | 0 | -0.110 | 0.101 | 44.551 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 550 | LEU | 0 | 0.014 | -0.112 | 44.817 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 550 | LEU | 0 | -0.152 | 0.051 | 45.393 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 551 | ALA | 0 | 0.081 | -0.076 | 42.832 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 551 | ALA | 0 | -0.088 | 0.081 | 42.263 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 552 | TYR | 0 | 0.082 | -0.079 | 44.188 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 552 | TYR | 0 | -0.109 | 0.070 | 42.639 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 553 | GLY | 0 | 0.020 | -0.077 | 45.027 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 554 | ILE | 0 | 0.092 | 0.022 | 48.611 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 554 | ILE | 0 | -0.103 | 0.055 | 49.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 555 | ASP | 0 | 0.119 | -0.088 | 50.491 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 555 | ASP | -1 | -0.835 | -0.779 | 54.200 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 556 | ASP | 0 | 0.058 | -0.064 | 49.978 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 556 | ASP | -1 | -0.909 | -0.825 | 49.163 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 557 | TYR | 0 | 0.093 | -0.080 | 47.233 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 557 | TYR | 0 | -0.107 | 0.040 | 43.263 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 558 | ILE | 0 | 0.043 | -0.075 | 48.240 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 558 | ILE | 0 | -0.169 | 0.043 | 50.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 559 | SER | 0 | 0.101 | -0.085 | 51.270 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 559 | SER | 0 | -0.076 | 0.051 | 52.721 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 560 | TYR | 0 | 0.070 | -0.044 | 48.440 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 560 | TYR | 0 | -0.204 | -0.019 | 44.471 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 561 | TYR | 0 | 0.163 | -0.045 | 48.377 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 561 | TYR | 0 | -0.143 | 0.017 | 46.302 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 562 | GLU | 0 | 0.052 | -0.116 | 49.145 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 562 | GLU | -1 | -0.917 | -0.811 | 52.994 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 563 | ALA | 0 | 0.069 | -0.106 | 52.018 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 563 | ALA | 0 | -0.092 | 0.105 | 51.508 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 564 | GLU | 0 | -0.203 | -0.181 | 49.147 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 564 | GLU | -1 | -0.895 | -0.933 | 47.251 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 572 | GLU | 0 | 0.169 | 0.047 | 40.438 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 572 | GLU | -1 | -0.943 | -0.809 | 40.738 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 573 | PRO | 0 | -0.057 | -0.117 | 37.548 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 574 | MET | 0 | 0.117 | -0.009 | 39.170 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 574 | MET | 0 | -0.087 | 0.139 | 40.459 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 575 | LYS | 0 | 0.072 | -0.127 | 36.256 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 575 | LYS | 1 | 0.845 | 1.081 | 30.952 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 576 | ASN | 0 | -0.054 | -0.080 | 34.479 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 576 | ASN | 0 | -0.060 | 0.059 | 32.743 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 577 | LEU | 0 | 0.132 | -0.110 | 35.384 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 577 | LEU | 0 | -0.002 | 0.145 | 39.145 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 578 | THR | 0 | -0.052 | -0.132 | 34.355 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 578 | THR | 0 | 0.011 | 0.039 | 32.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 587 | PRO | 0 | 0.064 | 0.003 | 20.256 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 588 | THR | 0 | -0.005 | 0.005 | 20.166 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 588 | THR | 0 | -0.040 | 0.078 | 19.095 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 589 | PRO | 0 | 0.012 | -0.089 | 19.348 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 590 | GLY | 0 | -0.019 | -0.027 | 18.357 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 591 | ASN | 0 | 0.117 | 0.051 | 14.821 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 591 | ASN | 0 | -0.075 | 0.086 | 13.618 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 592 | TYR | 0 | 0.138 | -0.059 | 14.047 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 592 | TYR | 0 | -0.131 | 0.106 | 14.276 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 593 | ASN | 0 | 0.068 | -0.072 | 10.289 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 593 | ASN | 0 | -0.143 | 0.025 | 10.433 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 594 | SER | 0 | 0.010 | -0.143 | 8.650 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 594 | SER | 0 | 0.075 | 0.076 | 7.775 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |