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: ZNJ3N
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 | 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 | 362 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1973062.183472 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1895758.283025 |
| FMO2-HF: Total energy | -77303.900447 |
| FMO2-MP2: Total energy | -77534.407901 |
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. |
| -1.925 | 0.866 | -0.015 | -1.611 | -1.164 | 0.007 |
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 | -0.026 | 0.151 | 4.374 | 0.085 | 0.483 | 0.004 | -0.183 | -0.218 | 0.000 |
| 5 | A | 362 | SER | 0 | -0.029 | -0.136 | 3.806 | -1.285 | 1.108 | -0.019 | -1.428 | -0.946 | 0.007 |
| 6 | A | 362 | SER | 0 | 0.014 | 0.109 | 6.696 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 363 | PHE | 0 | -0.005 | -0.091 | 7.013 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 363 | PHE | 0 | -0.088 | 0.070 | 7.448 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 364 | THR | 0 | 0.025 | -0.077 | 9.609 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 364 | THR | 0 | -0.009 | 0.092 | 11.041 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 365 | ASP | 0 | 0.082 | -0.127 | 12.720 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 365 | ASP | -1 | -0.915 | -0.816 | 17.361 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 366 | GLU | 0 | 0.075 | -0.093 | 16.166 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 366 | GLU | -1 | -0.938 | -0.831 | 16.044 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 367 | GLU | 0 | 0.121 | -0.112 | 12.805 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 367 | GLU | -1 | -0.904 | -0.797 | 10.257 | -0.744 | -0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 368 | ASP | 0 | 0.129 | -0.102 | 14.323 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 368 | ASP | -1 | -0.846 | -0.779 | 13.298 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 369 | GLU | 0 | 0.047 | -0.138 | 15.330 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 369 | GLU | -1 | -0.949 | -0.803 | 19.242 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 370 | PHE | 0 | 0.094 | -0.083 | 17.375 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 370 | PHE | 0 | -0.086 | 0.094 | 16.046 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 371 | ILE | 0 | 0.043 | -0.096 | 15.727 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 371 | ILE | 0 | -0.091 | 0.060 | 12.311 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 372 | LEU | 0 | 0.022 | -0.148 | 16.966 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 372 | LEU | 0 | -0.093 | 0.118 | 18.581 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 373 | ASP | 0 | 0.063 | -0.104 | 19.981 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 373 | ASP | -1 | -0.877 | -0.794 | 21.570 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 374 | VAL | 0 | 0.069 | -0.119 | 20.255 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 374 | VAL | 0 | -0.074 | 0.123 | 19.140 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 375 | VAL | 0 | 0.092 | -0.105 | 20.862 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 375 | VAL | 0 | -0.101 | 0.106 | 19.399 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 376 | ARG | 0 | 0.030 | -0.142 | 22.114 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 376 | ARG | 1 | 0.793 | 1.044 | 23.798 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 377 | LYS | 0 | 0.039 | -0.088 | 24.814 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 377 | LYS | 1 | 0.837 | 1.048 | 25.285 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 378 | ASN | 0 | 0.028 | -0.093 | 24.656 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 378 | ASN | 0 | -0.121 | 0.055 | 23.682 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 379 | PRO | 0 | 0.122 | -0.031 | 25.056 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 380 | THR | 0 | 0.012 | -0.002 | 26.470 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 380 | THR | 0 | 0.024 | 0.102 | 28.855 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 381 | ARG | 0 | -0.005 | -0.149 | 24.239 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 381 | ARG | 1 | 0.745 | 1.004 | 22.369 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 382 | ARG | 0 | 0.180 | -0.060 | 21.967 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 382 | ARG | 1 | 0.815 | 1.055 | 22.930 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 383 | THR | 0 | -0.075 | -0.033 | 21.022 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 383 | THR | 0 | -0.052 | 0.028 | 22.496 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 384 | THR | 0 | 0.032 | -0.102 | 21.655 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 384 | THR | 0 | -0.030 | 0.058 | 21.361 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 385 | HIS | 0 | -0.010 | -0.066 | 17.700 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 385 | HIS | 0 | 0.005 | 0.080 | 17.196 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 386 | THR | 0 | 0.131 | -0.052 | 17.383 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 386 | THR | 0 | 0.003 | 0.072 | 20.739 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 387 | LEU | 0 | 0.159 | -0.054 | 19.090 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 387 | LEU | 0 | -0.092 | 0.101 | 19.447 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 388 | TYR | 0 | 0.094 | -0.083 | 15.381 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 388 | TYR | 0 | -0.182 | 0.032 | 14.351 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 389 | ASP | 0 | 0.201 | -0.102 | 14.341 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 389 | ASP | -1 | -0.970 | -0.841 | 15.183 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 390 | GLU | 0 | 0.065 | -0.129 | 15.463 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 390 | GLU | -1 | -0.887 | -0.731 | 19.147 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 391 | ILE | 0 | 0.102 | -0.063 | 15.678 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 391 | ILE | 0 | -0.111 | 0.073 | 14.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 392 | SER | 0 | -0.001 | -0.100 | 12.197 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 392 | SER | 0 | -0.067 | 0.047 | 11.292 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 393 | HIS | 0 | 0.093 | -0.111 | 12.846 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 393 | HIS | 0 | -0.107 | 0.087 | 17.018 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 394 | TYR | 0 | -0.002 | -0.100 | 15.429 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 394 | TYR | 0 | -0.091 | 0.075 | 16.369 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 395 | VAL | 0 | 0.038 | -0.080 | 12.269 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 395 | VAL | 0 | -0.112 | 0.081 | 11.393 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 396 | PRO | 0 | 0.113 | -0.066 | 10.371 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 397 | ASN | 0 | 0.133 | 0.033 | 7.105 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 397 | ASN | 0 | -0.100 | 0.078 | 6.772 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 398 | HIS | 0 | -0.051 | -0.101 | 5.448 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 398 | HIS | 1 | 0.697 | 0.948 | 5.753 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 399 | THR | 0 | 0.141 | -0.046 | 7.141 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 399 | THR | 0 | -0.015 | 0.070 | 6.883 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 400 | GLY | 0 | 0.142 | -0.033 | 9.046 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 401 | ASN | 0 | 0.036 | -0.023 | 10.645 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 401 | ASN | 0 | -0.091 | 0.085 | 9.783 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 402 | SER | 0 | -0.010 | -0.059 | 7.158 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 402 | SER | 0 | -0.017 | 0.067 | 6.598 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 403 | ILE | 0 | 0.116 | -0.104 | 8.640 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 403 | ILE | 0 | -0.077 | 0.146 | 9.920 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 404 | ARG | 0 | 0.171 | -0.075 | 11.296 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 404 | ARG | 1 | 0.754 | 1.028 | 13.890 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 405 | HIS | 0 | 0.010 | -0.118 | 11.924 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 405 | HIS | 0 | -0.043 | 0.103 | 10.918 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 406 | ARG | 0 | 0.073 | -0.131 | 11.400 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 406 | ARG | 1 | 0.726 | 1.016 | 10.338 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 407 | PHE | 0 | 0.135 | -0.085 | 12.239 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 407 | PHE | 0 | -0.054 | 0.108 | 15.750 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 408 | ARG | 0 | 0.041 | -0.136 | 15.649 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 408 | ARG | 1 | 0.838 | 1.041 | 16.168 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 409 | VAL | 0 | -0.010 | -0.048 | 15.684 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 409 | VAL | 0 | -0.101 | 0.094 | 14.841 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 410 | TYR | 0 | 0.079 | -0.083 | 15.011 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 410 | TYR | 0 | -0.086 | 0.058 | 11.625 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 411 | LEU | 0 | 0.060 | -0.150 | 16.122 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 411 | LEU | 0 | -0.112 | 0.135 | 14.626 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 412 | SER | 0 | 0.121 | -0.040 | 17.753 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 412 | SER | 0 | -0.091 | 0.040 | 19.871 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 413 | LYS | 0 | 0.045 | -0.103 | 20.713 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 413 | LYS | 1 | 0.857 | 1.051 | 19.509 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 414 | ARG | 0 | -0.013 | -0.149 | 21.556 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 414 | ARG | 1 | 0.956 | 1.112 | 16.957 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 415 | LEU | 0 | 0.149 | -0.071 | 22.783 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 415 | LEU | 0 | -0.184 | 0.088 | 22.729 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 416 | GLU | 0 | 0.081 | -0.116 | 23.902 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 416 | GLU | -1 | -1.004 | -0.828 | 26.769 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 417 | TYR | 0 | 0.008 | -0.114 | 27.057 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 417 | TYR | 0 | -0.055 | 0.075 | 27.743 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 418 | VAL | 0 | 0.061 | -0.064 | 26.932 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 418 | VAL | 0 | -0.060 | 0.075 | 26.010 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 419 | TYR | 0 | 0.115 | -0.085 | 28.391 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 419 | TYR | 0 | -0.053 | 0.101 | 27.049 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 420 | GLU | 0 | 0.060 | -0.135 | 30.748 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 420 | GLU | -1 | -0.956 | -0.821 | 34.891 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 421 | VAL | 0 | 0.043 | -0.104 | 32.737 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 421 | VAL | 0 | -0.054 | 0.074 | 30.666 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 422 | ASP | 0 | 0.078 | -0.064 | 33.855 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 422 | ASP | -1 | -0.845 | -0.826 | 36.775 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 423 | LYS | 0 | 0.038 | -0.101 | 35.932 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 423 | LYS | 1 | 0.862 | 1.054 | 39.685 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 424 | PHE | 0 | -0.007 | -0.124 | 37.089 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 424 | PHE | 0 | -0.095 | 0.085 | 37.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 425 | GLY | 0 | -0.035 | -0.136 | 33.015 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 426 | LYS | 0 | 0.036 | 0.014 | 31.745 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 426 | LYS | 1 | 0.898 | 1.068 | 33.839 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 427 | LEU | 0 | 0.063 | -0.100 | 32.255 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 427 | LEU | 0 | -0.053 | 0.104 | 29.041 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 428 | VAL | 0 | 0.081 | -0.108 | 33.154 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 428 | VAL | 0 | -0.100 | 0.126 | 36.263 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 429 | ARG | 0 | 0.018 | -0.119 | 35.651 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 429 | ARG | 1 | 0.817 | 1.034 | 34.226 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 430 | ASP | 0 | 0.057 | -0.073 | 37.436 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 430 | ASP | -1 | -0.861 | -0.826 | 39.892 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 431 | ASP | 0 | 0.014 | -0.129 | 40.573 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 431 | ASP | -1 | -0.903 | -0.828 | 44.045 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 432 | ASP | 0 | 0.012 | -0.121 | 41.037 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 432 | ASP | -1 | -0.966 | -0.834 | 40.128 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 433 | GLY | 0 | -0.102 | -0.144 | 37.463 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 434 | ASN | 0 | 0.052 | -0.025 | 35.440 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 434 | ASN | 0 | -0.080 | 0.092 | 36.476 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 435 | LEU | 0 | 0.066 | -0.082 | 32.839 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 435 | LEU | 0 | -0.121 | 0.058 | 30.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 436 | ILE | 0 | 0.103 | -0.121 | 34.371 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 436 | ILE | 0 | -0.027 | 0.159 | 36.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 437 | LYS | 0 | 0.112 | -0.086 | 32.312 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 437 | LYS | 1 | 0.835 | 1.052 | 30.984 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 438 | THR | 0 | 0.016 | -0.083 | 32.028 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 438 | THR | 0 | 0.000 | 0.092 | 32.342 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 439 | LYS | 0 | 0.079 | -0.099 | 31.422 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 439 | LYS | 1 | 0.835 | 1.060 | 31.063 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 440 | VAL | 0 | 0.055 | -0.135 | 32.549 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 440 | VAL | 0 | -0.073 | 0.134 | 35.203 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 441 | LEU | 0 | 0.078 | -0.110 | 30.188 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 441 | LEU | 0 | -0.100 | 0.098 | 27.259 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 442 | PRO | 0 | 0.046 | -0.052 | 29.686 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 443 | PRO | 0 | 0.030 | -0.006 | 31.338 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 444 | SER | 0 | 0.099 | 0.082 | 28.730 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 444 | SER | 0 | -0.084 | 0.010 | 27.841 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 445 | ILE | 0 | 0.095 | -0.070 | 28.373 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 445 | ILE | 0 | -0.102 | 0.092 | 26.134 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 446 | LYS | 0 | 0.045 | -0.124 | 29.767 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 446 | LYS | 1 | 0.877 | 1.066 | 28.579 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 447 | ARG | 0 | 0.139 | -0.101 | 31.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 447 | ARG | 1 | 0.864 | 1.111 | 35.009 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 448 | LYS | 0 | 0.034 | -0.117 | 33.919 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 448 | LYS | 1 | 0.891 | 1.070 | 30.919 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 449 | PHE | 0 | 0.067 | -0.087 | 34.600 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 449 | PHE | 0 | -0.072 | 0.086 | 36.855 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 450 | SER | 0 | 0.027 | -0.066 | 37.948 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 450 | SER | 0 | -0.007 | 0.068 | 40.017 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 451 | ALA | 0 | 0.144 | -0.124 | 40.261 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 451 | ALA | 0 | -0.004 | 0.187 | 42.513 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 452 | ASP | 0 | 0.168 | -0.096 | 43.080 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 452 | ASP | -1 | -0.962 | -0.810 | 44.443 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 453 | GLU | 0 | 0.026 | -0.078 | 42.878 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 453 | GLU | -1 | -0.923 | -0.839 | 40.296 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 454 | ASP | 0 | 0.100 | -0.095 | 43.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 454 | ASP | -1 | -0.841 | -0.765 | 41.626 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 455 | TYR | 0 | 0.137 | -0.113 | 44.530 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 455 | TYR | 0 | -0.074 | 0.121 | 47.938 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 456 | THR | 0 | 0.070 | -0.096 | 47.654 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 456 | THR | 0 | -0.119 | 0.041 | 47.355 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 457 | LEU | 0 | 0.062 | -0.097 | 46.622 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 457 | LEU | 0 | -0.139 | 0.070 | 44.377 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 458 | ALA | 0 | 0.043 | -0.129 | 48.039 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 458 | ALA | 0 | -0.009 | 0.134 | 48.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 459 | ILE | 0 | 0.040 | -0.119 | 49.707 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 459 | ILE | 0 | -0.003 | 0.155 | 52.149 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 460 | ALA | 0 | 0.119 | -0.123 | 51.696 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 460 | ALA | 0 | -0.105 | 0.113 | 50.998 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 461 | VAL | 0 | 0.040 | -0.137 | 51.604 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 461 | VAL | 0 | -0.083 | 0.100 | 49.472 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 462 | LYS | 0 | 0.108 | -0.076 | 52.774 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 462 | LYS | 1 | 0.856 | 1.077 | 54.437 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 463 | LYS | 0 | 0.065 | -0.088 | 55.392 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 463 | LYS | 1 | 0.881 | 1.068 | 55.649 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 464 | GLN | 0 | 0.073 | -0.086 | 55.874 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 464 | GLN | 0 | -0.111 | 0.078 | 55.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 465 | PHE | 0 | 0.064 | -0.077 | 56.580 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 465 | PHE | 0 | -0.104 | 0.005 | 52.921 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 466 | TYR | 0 | 0.121 | -0.085 | 58.189 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 466 | TYR | 0 | -0.100 | 0.109 | 60.302 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 467 | ARG | 0 | 0.109 | -0.096 | 60.708 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 467 | ARG | 1 | 0.794 | 1.046 | 57.163 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 468 | ASP | 0 | 0.078 | -0.105 | 60.768 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 468 | ASP | -1 | -1.016 | -0.876 | 58.544 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 469 | LEU | 0 | -0.028 | -0.111 | 62.055 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 469 | LEU | 0 | -0.106 | 0.066 | 60.887 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 470 | PHE | 0 | 0.071 | -0.096 | 63.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 470 | PHE | 0 | -0.094 | 0.089 | 63.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 471 | GLN | 0 | 0.116 | -0.085 | 65.545 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 471 | GLN | 0 | -0.066 | 0.118 | 65.284 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 472 | ILE | 0 | 0.149 | -0.126 | 66.027 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 472 | ILE | 0 | -0.092 | 0.123 | 67.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 473 | ASP | 0 | 0.036 | -0.135 | 64.668 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 473 | ASP | -1 | -0.899 | -0.788 | 64.139 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 474 | PRO | 0 | -0.111 | -0.159 | 60.805 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 475 | ASP | 0 | 0.137 | 0.008 | 63.455 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 475 | ASP | -1 | -1.047 | -0.852 | 61.500 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 476 | THR | 0 | -0.019 | -0.088 | 64.157 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 476 | THR | 0 | -0.084 | 0.024 | 67.077 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 477 | GLY | 0 | 0.039 | -0.070 | 67.766 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 478 | ARG | 0 | 0.128 | 0.007 | 69.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 478 | ARG | 1 | 0.851 | 1.060 | 67.468 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 479 | SER | 0 | 0.070 | -0.058 | 69.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 479 | SER | 0 | -0.024 | 0.074 | 72.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 480 | LEU | 0 | -0.011 | -0.162 | 67.485 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 480 | LEU | 0 | -0.124 | 0.119 | 64.741 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 481 | ILE | 0 | -0.061 | -0.134 | 68.934 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 481 | ILE | 0 | 0.029 | 0.042 | 70.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 513 | ARG | 0 | 0.141 | 0.051 | 61.097 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 513 | ARG | 1 | 0.794 | 1.053 | 58.112 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 514 | THR | 0 | -0.017 | -0.074 | 57.768 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 514 | THR | 0 | 0.026 | 0.081 | 56.923 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 515 | GLN | 0 | 0.011 | -0.091 | 56.755 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 515 | GLN | 0 | -0.138 | -0.005 | 54.662 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 516 | SER | 0 | 0.022 | -0.066 | 54.099 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 516 | SER | 0 | 0.037 | 0.090 | 55.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 517 | ARG | 0 | 0.073 | -0.076 | 54.752 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 517 | ARG | 1 | 0.884 | 1.083 | 55.439 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 518 | ARG | 0 | 0.080 | -0.079 | 51.313 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 518 | ARG | 1 | 0.895 | 1.059 | 45.977 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 519 | GLY | 0 | 0.015 | -0.077 | 51.750 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 520 | PRO | 0 | -0.011 | -0.016 | 53.914 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 521 | ILE | 0 | 0.136 | 0.011 | 51.685 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 521 | ILE | 0 | -0.111 | 0.105 | 49.958 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 522 | ALA | 0 | 0.115 | -0.119 | 53.216 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 522 | ALA | 0 | -0.054 | 0.143 | 55.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 523 | ARG | 0 | 0.140 | -0.093 | 53.469 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 523 | ARG | 1 | 0.867 | 1.087 | 55.743 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 524 | GLU | 0 | -0.002 | -0.128 | 51.474 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 524 | GLU | -1 | -0.995 | -0.855 | 52.246 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 525 | PHE | 0 | 0.195 | -0.083 | 51.896 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 525 | PHE | 0 | -0.078 | 0.105 | 49.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 526 | PHE | 0 | 0.091 | -0.082 | 47.153 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 526 | PHE | 0 | -0.111 | 0.075 | 46.156 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 527 | LYS | 0 | 0.160 | -0.068 | 47.259 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 527 | LYS | 1 | 0.876 | 1.082 | 48.283 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 528 | HIS | 0 | 0.100 | -0.077 | 48.604 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 528 | HIS | 1 | 0.781 | 1.031 | 52.524 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 529 | PHE | 0 | 0.153 | -0.056 | 48.625 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 529 | PHE | 0 | -0.105 | 0.071 | 46.111 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 530 | ALA | 0 | 0.039 | -0.116 | 45.388 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 530 | ALA | 0 | -0.069 | 0.080 | 44.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 531 | GLU | 0 | 0.016 | -0.137 | 45.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 531 | GLU | -1 | -1.003 | -0.851 | 48.703 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 532 | GLU | 0 | 0.116 | -0.103 | 48.422 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 532 | GLU | -1 | -1.033 | -0.843 | 50.585 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 533 | HIS | 0 | -0.039 | -0.086 | 46.555 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 533 | HIS | 1 | 0.819 | 1.011 | 45.828 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 534 | ALA | 0 | 0.219 | -0.070 | 43.838 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 534 | ALA | 0 | -0.055 | 0.146 | 43.654 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 535 | ALA | 0 | 0.072 | -0.114 | 40.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 535 | ALA | 0 | -0.064 | 0.106 | 40.268 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 536 | HIS | 0 | -0.025 | -0.145 | 38.905 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 536 | HIS | 1 | 0.715 | 0.975 | 37.052 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 537 | THR | 0 | 0.111 | -0.010 | 39.305 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 537 | THR | 0 | -0.019 | 0.049 | 38.410 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 538 | GLU | 0 | 0.197 | -0.104 | 40.973 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 538 | GLU | -1 | -0.957 | -0.793 | 43.890 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 539 | ASN | 0 | 0.025 | -0.119 | 39.809 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 539 | ASN | 0 | -0.100 | 0.079 | 38.580 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 540 | ALA | 0 | 0.101 | -0.073 | 38.387 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 540 | ALA | 0 | -0.108 | 0.091 | 37.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 541 | TRP | 0 | 0.058 | -0.132 | 39.151 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 541 | TRP | 0 | -0.091 | 0.134 | 43.555 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 542 | ARG | 0 | 0.181 | -0.085 | 42.490 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 542 | ARG | 1 | 0.855 | 1.094 | 42.919 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 543 | ASP | 0 | 0.039 | -0.128 | 39.189 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 543 | ASP | -1 | -0.941 | -0.804 | 37.513 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 544 | ARG | 0 | 0.100 | -0.128 | 39.952 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 544 | ARG | 1 | 0.695 | 0.981 | 37.144 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 545 | PHE | 0 | 0.096 | -0.074 | 40.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 545 | PHE | 0 | -0.082 | 0.077 | 45.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 546 | ARG | 0 | 0.050 | -0.093 | 43.271 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 546 | ARG | 1 | 0.830 | 1.017 | 41.749 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 547 | LYS | 0 | 0.013 | -0.124 | 39.308 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 547 | LYS | 1 | 0.806 | 1.029 | 38.123 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 548 | PHE | 0 | 0.126 | -0.024 | 40.607 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 548 | PHE | 0 | -0.154 | 0.047 | 35.406 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 549 | LEU | 0 | 0.206 | -0.080 | 41.487 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 549 | LEU | 0 | -0.109 | 0.113 | 45.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 550 | LEU | 0 | 0.075 | -0.100 | 45.094 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 550 | LEU | 0 | -0.168 | 0.054 | 45.630 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 551 | ALA | 0 | 0.053 | -0.092 | 42.935 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 551 | ALA | 0 | -0.096 | 0.097 | 42.531 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 552 | TYR | 0 | 0.088 | -0.089 | 44.434 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 552 | TYR | 0 | -0.111 | 0.095 | 43.199 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 553 | GLY | 0 | 0.022 | -0.071 | 45.343 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 554 | ILE | 0 | 0.087 | 0.002 | 48.860 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 554 | ILE | 0 | -0.094 | 0.065 | 49.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 555 | ASP | 0 | 0.083 | -0.107 | 50.480 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 555 | ASP | -1 | -0.822 | -0.779 | 53.918 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 556 | ASP | 0 | 0.104 | -0.072 | 50.010 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 556 | ASP | -1 | -0.938 | -0.828 | 49.270 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 557 | TYR | 0 | 0.108 | -0.078 | 47.527 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 557 | TYR | 0 | -0.117 | 0.038 | 43.544 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 558 | ILE | 0 | 0.040 | -0.090 | 48.516 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 558 | ILE | 0 | -0.129 | 0.048 | 51.365 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 559 | SER | 0 | 0.047 | -0.067 | 51.542 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 559 | SER | 0 | -0.073 | 0.054 | 52.541 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 560 | TYR | 0 | 0.083 | -0.065 | 48.533 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 560 | TYR | 0 | -0.118 | 0.054 | 44.233 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 561 | TYR | 0 | 0.175 | -0.024 | 48.264 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 561 | TYR | 0 | -0.156 | 0.020 | 46.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 562 | GLU | 0 | 0.063 | -0.134 | 49.113 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 562 | GLU | -1 | -0.962 | -0.835 | 53.155 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 563 | ALA | 0 | -0.020 | -0.105 | 52.200 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 563 | ALA | 0 | -0.103 | 0.087 | 51.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 564 | GLU | 0 | -0.152 | -0.173 | 49.674 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 564 | GLU | -1 | -0.875 | -0.921 | 47.845 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 572 | GLU | 0 | 0.139 | 0.009 | 40.506 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 572 | GLU | -1 | -0.966 | -0.840 | 41.902 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 573 | PRO | 0 | -0.102 | -0.140 | 38.028 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 574 | MET | 0 | 0.142 | 0.001 | 39.616 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 574 | MET | 0 | -0.086 | 0.148 | 40.723 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 575 | LYS | 0 | 0.043 | -0.148 | 36.497 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 575 | LYS | 1 | 0.865 | 1.088 | 31.269 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 576 | ASN | 0 | -0.015 | -0.100 | 34.523 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 576 | ASN | 0 | -0.083 | 0.078 | 33.893 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 577 | LEU | 0 | 0.105 | -0.111 | 35.398 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 577 | LEU | 0 | 0.005 | 0.154 | 38.905 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 578 | THR | 0 | -0.047 | -0.143 | 34.368 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 578 | THR | 0 | 0.021 | 0.048 | 33.121 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 587 | PRO | 0 | 0.057 | 0.008 | 20.527 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 588 | THR | 0 | -0.037 | 0.011 | 20.710 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 588 | THR | 0 | -0.034 | 0.069 | 19.186 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 589 | PRO | 0 | 0.037 | -0.092 | 19.717 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 590 | GLY | 0 | -0.030 | -0.024 | 18.663 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 591 | ASN | 0 | 0.138 | 0.035 | 15.137 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 591 | ASN | 0 | -0.107 | 0.077 | 13.955 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 592 | TYR | 0 | 0.080 | -0.069 | 14.399 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 592 | TYR | 0 | -0.093 | 0.108 | 14.488 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 593 | ASN | 0 | 0.064 | -0.081 | 10.612 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 593 | ASN | 0 | -0.086 | 0.044 | 10.715 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 594 | SER | 0 | -0.007 | -0.141 | 8.775 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 594 | SER | 0 | 0.081 | 0.080 | 7.959 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |