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: 2LY6R
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 | 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 | 362 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1973921.055381 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1896613.941772 |
| FMO2-HF: Total energy | -77307.113609 |
| FMO2-MP2: Total energy | -77537.672805 |
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. |
| -2.092 | 0.583 | -0.015 | -1.525 | -1.134 | 0.006 |
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 | -0.021 | 0.135 | 4.353 | 0.101 | 0.493 | 0.004 | -0.180 | -0.216 | 0.000 |
| 5 | A | 362 | SER | 0 | -0.033 | -0.124 | 3.806 | -1.088 | 1.195 | -0.019 | -1.345 | -0.918 | 0.006 |
| 6 | A | 362 | SER | 0 | 0.010 | 0.087 | 7.311 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 363 | PHE | 0 | 0.042 | -0.068 | 7.013 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 363 | PHE | 0 | -0.118 | 0.065 | 7.388 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 364 | THR | 0 | -0.007 | -0.087 | 9.634 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 364 | THR | 0 | -0.049 | 0.034 | 11.278 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 365 | ASP | 0 | 0.137 | -0.100 | 12.743 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 365 | ASP | -1 | -0.847 | -0.772 | 17.186 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 366 | GLU | 0 | 0.030 | -0.129 | 16.169 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 366 | GLU | -1 | -0.860 | -0.774 | 16.105 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 367 | GLU | 0 | 0.112 | -0.106 | 12.814 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 367 | GLU | -1 | -0.869 | -0.781 | 10.310 | -0.747 | -0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 368 | ASP | 0 | 0.090 | -0.105 | 14.340 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 368 | ASP | -1 | -0.824 | -0.753 | 13.328 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 369 | GLU | 0 | 0.108 | -0.100 | 15.351 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 369 | GLU | -1 | -0.890 | -0.776 | 19.485 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 370 | PHE | 0 | 0.062 | -0.091 | 17.381 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 370 | PHE | 0 | -0.087 | 0.085 | 15.806 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 371 | ILE | 0 | 0.061 | -0.095 | 15.717 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 371 | ILE | 0 | -0.099 | 0.067 | 12.328 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 372 | LEU | 0 | 0.041 | -0.133 | 16.981 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 372 | LEU | 0 | -0.104 | 0.111 | 18.662 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 373 | ASP | 0 | 0.070 | -0.105 | 20.000 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 373 | ASP | -1 | -0.852 | -0.766 | 21.654 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 374 | VAL | 0 | 0.074 | -0.113 | 20.335 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 374 | VAL | 0 | -0.067 | 0.122 | 19.366 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 375 | VAL | 0 | 0.077 | -0.106 | 20.881 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 375 | VAL | 0 | -0.085 | 0.096 | 19.398 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 376 | ARG | 0 | 0.038 | -0.126 | 22.128 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 376 | ARG | 1 | 0.768 | 1.025 | 23.105 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 377 | LYS | 0 | 0.066 | -0.071 | 24.822 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 377 | LYS | 1 | 0.780 | 1.004 | 25.131 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 378 | ASN | 0 | 0.009 | -0.094 | 24.654 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 378 | ASN | 0 | -0.123 | 0.047 | 23.687 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 379 | PRO | 0 | 0.136 | -0.033 | 25.066 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 380 | THR | 0 | 0.019 | -0.015 | 26.483 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 380 | THR | 0 | 0.017 | 0.107 | 28.683 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 381 | ARG | 0 | -0.025 | -0.128 | 24.241 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 381 | ARG | 1 | 0.746 | 0.973 | 22.230 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 382 | ARG | 0 | 0.168 | -0.044 | 21.979 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 382 | ARG | 1 | 0.800 | 1.028 | 22.985 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 383 | THR | 0 | -0.038 | -0.052 | 21.035 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 383 | THR | 0 | -0.051 | 0.042 | 22.947 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 384 | THR | 0 | 0.011 | -0.076 | 21.661 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 384 | THR | 0 | -0.040 | 0.052 | 21.600 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 385 | HIS | 0 | 0.021 | -0.088 | 17.705 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 385 | HIS | 0 | -0.008 | 0.107 | 17.059 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 386 | THR | 0 | 0.127 | -0.062 | 17.384 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 386 | THR | 0 | -0.004 | 0.068 | 20.749 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 387 | LEU | 0 | 0.159 | -0.043 | 19.089 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 387 | LEU | 0 | -0.093 | 0.098 | 19.430 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 388 | TYR | 0 | 0.052 | -0.080 | 15.353 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 388 | TYR | 0 | -0.148 | 0.034 | 14.321 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 389 | ASP | 0 | 0.197 | -0.083 | 14.343 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 389 | ASP | -1 | -0.942 | -0.837 | 14.836 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 390 | GLU | 0 | 0.048 | -0.113 | 15.459 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 390 | GLU | -1 | -0.864 | -0.733 | 19.189 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 391 | ILE | 0 | 0.137 | -0.057 | 15.783 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 391 | ILE | 0 | -0.119 | 0.079 | 14.122 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 392 | SER | 0 | -0.005 | -0.102 | 12.197 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 392 | SER | 0 | -0.058 | 0.040 | 11.277 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 393 | HIS | 0 | 0.075 | -0.096 | 12.840 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 393 | HIS | 0 | -0.105 | 0.074 | 17.016 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 394 | TYR | 0 | 0.013 | -0.097 | 15.425 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 394 | TYR | 0 | -0.109 | 0.071 | 16.445 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 395 | VAL | 0 | 0.076 | -0.091 | 12.288 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 395 | VAL | 0 | -0.130 | 0.093 | 11.352 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 396 | PRO | 0 | 0.106 | -0.078 | 10.370 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 397 | ASN | 0 | 0.090 | 0.019 | 7.103 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 397 | ASN | 0 | -0.093 | 0.072 | 6.762 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 398 | HIS | 0 | -0.041 | -0.082 | 5.444 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 398 | HIS | 1 | 0.693 | 0.944 | 5.644 | 0.626 | 0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 399 | THR | 0 | 0.152 | -0.052 | 7.141 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 399 | THR | 0 | -0.025 | 0.079 | 7.025 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 400 | GLY | 0 | 0.161 | -0.030 | 9.042 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 401 | ASN | 0 | 0.047 | -0.004 | 10.710 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 401 | ASN | 0 | -0.115 | 0.072 | 9.836 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 402 | SER | 0 | 0.015 | -0.078 | 7.209 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 402 | SER | 0 | -0.030 | 0.071 | 6.622 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 403 | ILE | 0 | 0.115 | -0.102 | 8.651 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 403 | ILE | 0 | -0.085 | 0.150 | 9.845 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 404 | ARG | 0 | 0.163 | -0.056 | 11.308 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 404 | ARG | 1 | 0.722 | 0.978 | 13.908 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 405 | HIS | 0 | 0.020 | -0.123 | 11.974 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 405 | HIS | 0 | -0.048 | 0.110 | 10.683 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 406 | ARG | 0 | 0.080 | -0.118 | 11.371 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 406 | ARG | 1 | 0.747 | 1.002 | 10.318 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 407 | PHE | 0 | 0.125 | -0.067 | 12.262 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 407 | PHE | 0 | -0.054 | 0.096 | 15.757 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 408 | ARG | 0 | 0.036 | -0.112 | 15.670 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 408 | ARG | 1 | 0.848 | 1.026 | 16.339 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 409 | VAL | 0 | 0.035 | -0.071 | 15.711 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 409 | VAL | 0 | -0.100 | 0.098 | 14.816 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 410 | TYR | 0 | 0.043 | -0.086 | 15.046 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 410 | TYR | 0 | -0.085 | 0.067 | 12.225 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 411 | LEU | 0 | 0.072 | -0.131 | 16.136 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 411 | LEU | 0 | -0.098 | 0.127 | 14.480 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 412 | SER | 0 | 0.136 | -0.040 | 17.778 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 412 | SER | 0 | -0.081 | 0.039 | 19.920 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 413 | LYS | 0 | 0.031 | -0.099 | 20.737 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 413 | LYS | 1 | 0.808 | 1.031 | 18.700 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 414 | ARG | 0 | -0.047 | -0.184 | 21.572 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 414 | ARG | 1 | 0.861 | 1.016 | 16.622 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 415 | LEU | 0 | 0.095 | -0.029 | 22.809 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 415 | LEU | 0 | -0.167 | 0.074 | 22.384 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 416 | GLU | 0 | 0.083 | -0.134 | 23.925 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 416 | GLU | -1 | -0.964 | -0.809 | 26.467 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 417 | TYR | 0 | -0.005 | -0.092 | 27.071 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 417 | TYR | 0 | -0.041 | 0.080 | 27.977 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 418 | VAL | 0 | 0.064 | -0.061 | 26.952 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 418 | VAL | 0 | -0.084 | 0.073 | 26.083 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 419 | TYR | 0 | 0.126 | -0.090 | 28.409 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 419 | TYR | 0 | -0.051 | 0.100 | 26.934 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 420 | GLU | 0 | 0.074 | -0.113 | 30.763 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 420 | GLU | -1 | -0.971 | -0.837 | 34.873 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 421 | VAL | 0 | 0.033 | -0.111 | 32.745 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 421 | VAL | 0 | -0.058 | 0.072 | 30.652 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 422 | ASP | 0 | 0.086 | -0.071 | 33.866 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 422 | ASP | -1 | -0.845 | -0.819 | 36.660 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 423 | LYS | 0 | 0.070 | -0.091 | 35.940 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 423 | LYS | 1 | 0.861 | 1.063 | 39.699 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 424 | PHE | 0 | -0.008 | -0.120 | 37.094 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 424 | PHE | 0 | -0.109 | 0.081 | 37.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 425 | GLY | 0 | -0.008 | -0.134 | 33.018 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 426 | LYS | 0 | 0.054 | 0.026 | 31.751 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 426 | LYS | 1 | 0.851 | 1.036 | 34.087 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 427 | LEU | 0 | 0.075 | -0.081 | 32.236 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 427 | LEU | 0 | -0.064 | 0.096 | 28.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 428 | VAL | 0 | 0.051 | -0.115 | 33.164 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 428 | VAL | 0 | -0.089 | 0.122 | 36.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 429 | ARG | 0 | 0.026 | -0.096 | 35.663 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 429 | ARG | 1 | 0.785 | 1.018 | 33.969 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 430 | ASP | 0 | 0.085 | -0.058 | 37.447 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 430 | ASP | -1 | -0.883 | -0.819 | 39.780 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 431 | ASP | 0 | 0.029 | -0.121 | 40.584 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 431 | ASP | -1 | -0.925 | -0.832 | 44.106 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 432 | ASP | 0 | 0.006 | -0.140 | 41.035 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 432 | ASP | -1 | -0.958 | -0.828 | 40.288 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 433 | GLY | 0 | -0.077 | -0.146 | 37.483 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 434 | ASN | 0 | 0.048 | -0.025 | 35.456 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 434 | ASN | 0 | -0.087 | 0.069 | 36.464 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 435 | LEU | 0 | 0.077 | -0.075 | 32.840 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 435 | LEU | 0 | -0.125 | 0.052 | 30.286 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 436 | ILE | 0 | 0.091 | -0.111 | 34.385 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 436 | ILE | 0 | -0.034 | 0.163 | 36.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 437 | LYS | 0 | 0.128 | -0.089 | 32.328 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 437 | LYS | 1 | 0.817 | 1.042 | 30.500 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 438 | THR | 0 | 0.029 | -0.083 | 32.045 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 438 | THR | 0 | 0.006 | 0.100 | 32.333 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 439 | LYS | 0 | 0.075 | -0.089 | 31.441 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 439 | LYS | 1 | 0.817 | 1.028 | 30.911 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 440 | VAL | 0 | 0.035 | -0.132 | 32.570 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 440 | VAL | 0 | -0.076 | 0.129 | 35.238 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 441 | LEU | 0 | 0.083 | -0.104 | 30.179 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 441 | LEU | 0 | -0.092 | 0.092 | 27.450 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 442 | PRO | 0 | 0.060 | -0.054 | 29.745 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 443 | PRO | 0 | 0.036 | 0.009 | 31.352 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 444 | SER | 0 | 0.107 | 0.077 | 28.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 444 | SER | 0 | -0.080 | 0.028 | 28.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 445 | ILE | 0 | 0.062 | -0.087 | 28.378 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 445 | ILE | 0 | -0.096 | 0.091 | 26.363 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 446 | LYS | 0 | 0.058 | -0.108 | 29.703 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 446 | LYS | 1 | 0.873 | 1.066 | 28.437 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 447 | ARG | 0 | 0.144 | -0.110 | 31.230 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 447 | ARG | 1 | 0.777 | 1.041 | 34.945 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 448 | LYS | 0 | 0.037 | -0.119 | 33.908 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 448 | LYS | 1 | 0.906 | 1.075 | 30.766 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 449 | PHE | 0 | 0.054 | -0.087 | 34.609 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 449 | PHE | 0 | -0.066 | 0.089 | 36.670 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 450 | SER | 0 | 0.023 | -0.056 | 37.958 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 450 | SER | 0 | 0.006 | 0.067 | 40.021 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 451 | ALA | 0 | 0.132 | -0.107 | 40.272 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 451 | ALA | 0 | -0.008 | 0.164 | 42.476 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 452 | ASP | 0 | 0.155 | -0.074 | 43.091 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 452 | ASP | -1 | -0.939 | -0.793 | 44.691 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 453 | GLU | 0 | 0.094 | -0.058 | 42.900 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 453 | GLU | -1 | -0.901 | -0.793 | 40.396 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 454 | ASP | 0 | 0.062 | -0.112 | 43.465 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 454 | ASP | -1 | -0.843 | -0.772 | 41.720 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 455 | TYR | 0 | 0.147 | -0.100 | 44.538 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 455 | TYR | 0 | -0.101 | 0.092 | 47.991 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 456 | THR | 0 | 0.058 | -0.096 | 47.671 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 456 | THR | 0 | -0.115 | 0.031 | 47.446 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 457 | LEU | 0 | 0.079 | -0.086 | 46.587 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 457 | LEU | 0 | -0.153 | 0.064 | 44.269 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 458 | ALA | 0 | 0.065 | -0.123 | 48.045 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 458 | ALA | 0 | -0.019 | 0.122 | 48.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 459 | ILE | 0 | 0.048 | -0.121 | 49.713 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 459 | ILE | 0 | -0.049 | 0.150 | 52.138 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 460 | ALA | 0 | 0.137 | -0.086 | 51.712 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 460 | ALA | 0 | -0.085 | 0.100 | 51.008 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 461 | VAL | 0 | 0.039 | -0.133 | 51.589 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 461 | VAL | 0 | -0.110 | 0.090 | 49.573 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 462 | LYS | 0 | 0.122 | -0.076 | 52.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 462 | LYS | 1 | 0.784 | 1.039 | 54.353 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 463 | LYS | 0 | 0.078 | -0.088 | 55.396 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 463 | LYS | 1 | 0.785 | 1.000 | 56.665 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 464 | GLN | 0 | 0.066 | -0.080 | 55.922 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 464 | GLN | 0 | -0.117 | 0.064 | 55.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 465 | PHE | 0 | 0.075 | -0.068 | 56.584 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 465 | PHE | 0 | -0.100 | 0.057 | 52.752 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 466 | TYR | 0 | 0.176 | -0.075 | 58.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 466 | TYR | 0 | -0.085 | 0.089 | 60.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 467 | ARG | 0 | 0.081 | -0.074 | 60.716 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 467 | ARG | 1 | 0.763 | 1.007 | 57.392 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 468 | ASP | 0 | 0.035 | -0.115 | 60.784 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 468 | ASP | -1 | -0.910 | -0.829 | 58.498 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 469 | LEU | 0 | 0.032 | -0.082 | 62.056 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 469 | LEU | 0 | -0.099 | 0.068 | 60.476 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 470 | PHE | 0 | 0.038 | -0.090 | 63.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 470 | PHE | 0 | -0.099 | 0.078 | 64.287 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 471 | GLN | 0 | 0.144 | -0.068 | 65.547 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 471 | GLN | 0 | -0.114 | 0.101 | 64.766 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 472 | ILE | 0 | 0.111 | -0.109 | 66.029 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 472 | ILE | 0 | -0.089 | 0.103 | 67.115 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 473 | ASP | 0 | 0.069 | -0.137 | 64.670 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 473 | ASP | -1 | -0.918 | -0.794 | 64.303 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 474 | PRO | 0 | -0.063 | -0.145 | 60.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 475 | ASP | 0 | 0.097 | 0.061 | 63.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 475 | ASP | -1 | -0.952 | -0.829 | 61.236 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 476 | THR | 0 | 0.020 | -0.095 | 64.165 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 476 | THR | 0 | -0.082 | 0.022 | 67.018 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 477 | GLY | 0 | 0.073 | -0.066 | 67.796 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 478 | ARG | 0 | 0.125 | 0.006 | 69.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 478 | ARG | 1 | 0.844 | 1.067 | 67.594 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 479 | SER | 0 | 0.085 | -0.061 | 69.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 479 | SER | 0 | -0.028 | 0.079 | 72.722 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 480 | LEU | 0 | -0.043 | -0.163 | 67.467 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 480 | LEU | 0 | -0.104 | 0.110 | 64.719 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 481 | ILE | 0 | -0.066 | -0.132 | 68.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 481 | ILE | 0 | 0.039 | 0.040 | 70.307 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 513 | ARG | 0 | 0.157 | 0.061 | 61.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 513 | ARG | 1 | 0.666 | 0.949 | 57.396 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 514 | THR | 0 | -0.002 | -0.072 | 57.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 514 | THR | 0 | 0.022 | 0.084 | 57.055 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 515 | GLN | 0 | 0.051 | -0.053 | 56.737 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 515 | GLN | 0 | -0.071 | 0.011 | 54.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 516 | SER | 0 | -0.014 | -0.072 | 54.099 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 516 | SER | 0 | 0.043 | 0.092 | 55.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 517 | ARG | 0 | 0.072 | -0.058 | 54.794 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 517 | ARG | 1 | 0.830 | 1.034 | 55.430 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 518 | ARG | 0 | 0.094 | -0.077 | 51.244 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 518 | ARG | 1 | 0.881 | 1.061 | 45.731 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 519 | GLY | 0 | 0.014 | -0.091 | 51.749 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 520 | PRO | 0 | 0.005 | -0.007 | 53.913 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 521 | ILE | 0 | 0.130 | 0.008 | 51.686 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 521 | ILE | 0 | -0.126 | 0.101 | 49.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 522 | ALA | 0 | 0.115 | -0.100 | 53.214 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 522 | ALA | 0 | -0.055 | 0.131 | 55.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 523 | ARG | 0 | 0.159 | -0.103 | 53.469 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 523 | ARG | 1 | 0.801 | 1.041 | 55.512 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 524 | GLU | 0 | -0.060 | -0.112 | 51.471 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 524 | GLU | -1 | -0.840 | -0.789 | 52.292 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 525 | PHE | 0 | 0.191 | -0.060 | 51.897 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 525 | PHE | 0 | -0.071 | 0.108 | 49.470 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 526 | PHE | 0 | 0.081 | -0.088 | 47.118 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 526 | PHE | 0 | -0.111 | 0.069 | 46.133 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 527 | LYS | 0 | 0.144 | -0.062 | 47.261 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 527 | LYS | 1 | 0.784 | 1.032 | 48.429 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 528 | HIS | 0 | 0.081 | -0.080 | 48.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 528 | HIS | 1 | 0.707 | 0.954 | 52.540 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 529 | PHE | 0 | 0.182 | -0.048 | 48.717 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 529 | PHE | 0 | -0.101 | 0.072 | 45.847 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 530 | ALA | 0 | 0.035 | -0.116 | 45.406 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 530 | ALA | 0 | -0.076 | 0.070 | 44.545 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 531 | GLU | 0 | 0.001 | -0.128 | 45.987 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 531 | GLU | -1 | -0.894 | -0.802 | 48.719 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 532 | GLU | 0 | 0.132 | -0.085 | 48.427 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 532 | GLU | -1 | -0.971 | -0.816 | 50.443 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 533 | HIS | 0 | -0.020 | -0.082 | 46.595 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 533 | HIS | 1 | 0.733 | 0.976 | 45.947 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 534 | ALA | 0 | 0.225 | -0.072 | 43.854 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 534 | ALA | 0 | -0.054 | 0.133 | 43.744 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 535 | ALA | 0 | 0.075 | -0.103 | 40.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 535 | ALA | 0 | -0.073 | 0.100 | 40.338 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 536 | HIS | 0 | -0.032 | -0.133 | 38.912 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 536 | HIS | 1 | 0.706 | 0.960 | 37.155 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 537 | THR | 0 | 0.121 | -0.009 | 39.307 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 537 | THR | 0 | -0.025 | 0.045 | 38.397 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 538 | GLU | 0 | 0.184 | -0.082 | 40.976 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 538 | GLU | -1 | -0.906 | -0.802 | 44.008 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 539 | ASN | 0 | 0.024 | -0.093 | 39.872 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 539 | ASN | 0 | -0.101 | 0.060 | 39.093 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 540 | ALA | 0 | 0.149 | -0.068 | 38.389 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 540 | ALA | 0 | -0.125 | 0.087 | 37.688 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 541 | TRP | 0 | 0.049 | -0.146 | 39.153 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 541 | TRP | 0 | -0.078 | 0.138 | 43.345 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 542 | ARG | 0 | 0.192 | -0.048 | 42.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 542 | ARG | 1 | 0.829 | 1.072 | 42.928 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 543 | ASP | 0 | 0.070 | -0.085 | 39.233 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 543 | ASP | -1 | -0.870 | -0.781 | 37.753 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 544 | ARG | 0 | 0.086 | -0.117 | 39.965 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 544 | ARG | 1 | 0.676 | 0.958 | 37.565 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 545 | PHE | 0 | 0.110 | -0.084 | 40.788 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 545 | PHE | 0 | -0.070 | 0.089 | 45.089 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 546 | ARG | 0 | 0.032 | -0.090 | 43.219 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 546 | ARG | 1 | 0.791 | 0.982 | 40.645 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 547 | LYS | 0 | 0.023 | -0.127 | 39.291 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 547 | LYS | 1 | 0.776 | 0.994 | 37.207 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 548 | PHE | 0 | 0.078 | -0.008 | 40.608 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 548 | PHE | 0 | -0.127 | 0.033 | 35.301 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 549 | LEU | 0 | 0.243 | -0.039 | 41.490 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 549 | LEU | 0 | -0.127 | 0.105 | 44.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 550 | LEU | 0 | 0.061 | -0.107 | 45.097 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 550 | LEU | 0 | -0.172 | 0.048 | 45.761 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 551 | ALA | 0 | 0.056 | -0.083 | 42.923 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 551 | ALA | 0 | -0.092 | 0.086 | 42.479 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 552 | TYR | 0 | 0.086 | -0.086 | 44.438 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 552 | TYR | 0 | -0.107 | 0.069 | 42.967 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 553 | GLY | 0 | 0.018 | -0.073 | 45.347 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 554 | ILE | 0 | 0.081 | 0.006 | 48.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 554 | ILE | 0 | -0.102 | 0.051 | 49.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 555 | ASP | 0 | 0.144 | -0.058 | 50.485 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 555 | ASP | -1 | -0.855 | -0.785 | 54.173 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 556 | ASP | 0 | 0.065 | -0.106 | 50.049 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 556 | ASP | -1 | -0.931 | -0.824 | 49.243 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 557 | TYR | 0 | 0.096 | -0.082 | 47.522 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 557 | TYR | 0 | -0.114 | 0.036 | 43.640 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 558 | ILE | 0 | 0.052 | -0.074 | 48.524 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 558 | ILE | 0 | -0.150 | 0.046 | 51.060 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 559 | SER | 0 | 0.081 | -0.066 | 51.551 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 559 | SER | 0 | -0.079 | 0.056 | 52.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 560 | TYR | 0 | 0.072 | -0.052 | 48.578 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 560 | TYR | 0 | -0.203 | -0.024 | 44.604 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 561 | TYR | 0 | 0.160 | -0.031 | 48.289 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 561 | TYR | 0 | -0.154 | 0.002 | 46.490 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 562 | GLU | 0 | 0.087 | -0.109 | 49.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 562 | GLU | -1 | -0.919 | -0.808 | 52.974 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 563 | ALA | 0 | -0.022 | -0.107 | 52.223 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 563 | ALA | 0 | -0.108 | 0.080 | 51.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 564 | GLU | 0 | -0.144 | -0.173 | 49.647 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 564 | GLU | -1 | -0.870 | -0.923 | 47.766 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 572 | GLU | 0 | 0.126 | 0.005 | 40.564 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 572 | GLU | -1 | -0.901 | -0.775 | 41.719 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 573 | PRO | 0 | -0.077 | -0.126 | 37.900 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 574 | MET | 0 | 0.142 | 0.004 | 39.625 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 574 | MET | 0 | -0.087 | 0.138 | 40.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 575 | LYS | 0 | 0.043 | -0.138 | 36.551 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 575 | LYS | 1 | 0.878 | 1.081 | 31.051 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 576 | ASN | 0 | -0.021 | -0.075 | 34.530 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 576 | ASN | 0 | -0.091 | 0.069 | 33.129 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 577 | LEU | 0 | 0.096 | -0.124 | 35.402 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 577 | LEU | 0 | 0.008 | 0.140 | 38.876 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 578 | THR | 0 | -0.035 | -0.129 | 34.361 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 578 | THR | 0 | 0.014 | 0.041 | 32.988 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 587 | PRO | 0 | 0.056 | 0.002 | 20.568 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 588 | THR | 0 | 0.016 | 0.007 | 20.631 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 588 | THR | 0 | -0.052 | 0.076 | 19.623 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 589 | PRO | 0 | 0.011 | -0.087 | 19.707 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 590 | GLY | 0 | -0.032 | -0.029 | 18.660 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 591 | ASN | 0 | 0.134 | 0.045 | 15.127 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 591 | ASN | 0 | -0.097 | 0.093 | 13.955 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 592 | TYR | 0 | 0.104 | -0.075 | 14.391 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 592 | TYR | 0 | -0.120 | 0.098 | 14.536 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 593 | ASN | 0 | 0.096 | -0.062 | 10.606 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 593 | ASN | 0 | -0.146 | 0.016 | 10.704 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 594 | SER | 0 | 0.007 | -0.145 | 8.839 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 594 | SER | 0 | 0.069 | 0.072 | 7.984 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |