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: 673NZ
Calculation Name: 2QA0-A-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2QA0
Chain ID: A
UniProt ID: Q8JQF8
Base Structure: X-ray
Registration Date: 2025-10-04
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 519 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9774942.942499 |
|---|---|
| FMO2-HF: Nuclear repulsion | 9569971.735416 |
| FMO2-HF: Total energy | -204971.207083 |
| FMO2-MP2: Total energy | -205571.659645 |
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:220:ASP)
Summations of interaction energy for
fragment #1(A:220:ASP)
| 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. |
| -35.436 | -29.71 | 14.346 | -9.766 | -10.305 | 0.029 |
Interaction energy analysis for fragmet #1(A:220:ASP)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 222 | VAL | 0 | 0.033 | 0.011 | 3.833 | 0.407 | 2.647 | -0.028 | -1.121 | -1.091 | 0.002 |
| 5 | A | 224 | SER | 0 | -0.056 | -0.033 | 4.071 | -1.359 | -1.245 | 0.000 | -0.026 | -0.088 | 0.000 |
| 6 | A | 225 | SER | 0 | -0.008 | -0.005 | 5.101 | 0.426 | 0.469 | -0.001 | -0.003 | -0.039 | 0.000 |
| 7 | A | 226 | SER | 0 | -0.001 | -0.014 | 4.117 | -2.258 | -2.018 | -0.001 | -0.041 | -0.197 | 0.000 |
| 190 | A | 409 | GLY | 0 | -0.002 | 0.003 | 3.571 | -1.635 | -1.376 | 0.018 | -0.119 | -0.158 | 0.000 |
| 191 | A | 410 | ASN | 0 | -0.027 | -0.016 | 1.901 | -23.866 | -21.250 | 14.337 | -8.536 | -8.417 | 0.025 |
| 192 | A | 411 | ASN | 0 | -0.047 | -0.020 | 3.622 | -5.771 | -5.557 | 0.021 | 0.080 | -0.315 | 0.002 |
| 4 | A | 223 | GLY | 0 | 0.005 | 0.018 | 7.092 | 1.193 | 1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 227 | GLY | 0 | -0.012 | -0.028 | 5.493 | 2.653 | 2.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 228 | ASN | 0 | 0.024 | 0.021 | 9.068 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 229 | TRP | 0 | -0.002 | -0.019 | 12.638 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 230 | HIS | 0 | -0.012 | -0.003 | 13.321 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 231 | CYS | -1 | -0.805 | -0.834 | 18.070 | 0.805 | 0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 232 | ASP | -1 | -0.910 | -0.943 | 21.749 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 233 | SER | 0 | -0.076 | -0.058 | 24.168 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 234 | THR | 0 | 0.021 | 0.019 | 25.084 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 235 | TRP | 0 | -0.040 | -0.037 | 27.786 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 236 | LEU | 0 | -0.006 | -0.016 | 27.317 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 237 | GLY | 0 | 0.009 | 0.006 | 31.970 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 238 | ASP | -1 | -0.871 | -0.914 | 34.381 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 239 | ARG | 1 | 0.782 | 0.872 | 29.678 | -0.607 | -0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 240 | VAL | 0 | 0.023 | 0.015 | 28.957 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 241 | ILE | 0 | -0.012 | 0.003 | 22.980 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 242 | THR | 0 | -0.011 | 0.005 | 25.076 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 243 | THR | 0 | 0.006 | -0.009 | 18.904 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 244 | SER | 0 | 0.000 | -0.013 | 20.934 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 245 | THR | 0 | -0.027 | -0.052 | 16.315 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 246 | ARG | 1 | 0.848 | 0.926 | 18.450 | -0.836 | -0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 247 | THR | 0 | 0.011 | -0.002 | 16.760 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 248 | TRP | 0 | -0.010 | -0.005 | 13.072 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 249 | ALA | 0 | 0.011 | 0.002 | 17.861 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 250 | LEU | 0 | 0.007 | 0.014 | 17.121 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 251 | PRO | 0 | 0.044 | 0.028 | 19.501 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 252 | THR | 0 | -0.006 | -0.013 | 21.477 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 253 | TYR | 0 | 0.001 | -0.019 | 22.874 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 254 | ASN | 0 | -0.015 | -0.036 | 25.351 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 255 | ASN | 0 | -0.012 | 0.000 | 27.440 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 256 | HIS | 0 | 0.073 | 0.035 | 21.199 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 257 | LEU | 0 | -0.053 | -0.021 | 25.452 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 258 | TYR | 0 | 0.000 | -0.026 | 24.428 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 259 | LYS | 1 | 0.837 | 0.923 | 30.063 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 260 | GLN | 0 | 0.029 | 0.018 | 33.471 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 261 | ILE | 0 | -0.047 | -0.016 | 34.364 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 262 | SER | 0 | -0.054 | -0.056 | 37.670 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 263 | ASN | 0 | 0.003 | 0.011 | 41.178 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 264 | GLY | 0 | 0.041 | 0.013 | 44.086 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 265 | THR | 0 | -0.011 | -0.011 | 47.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 266 | SER | 0 | 0.000 | 0.006 | 50.250 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 267 | GLY | 0 | 0.005 | -0.003 | 51.130 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 268 | GLY | 0 | 0.026 | 0.009 | 52.066 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 269 | ALA | 0 | -0.036 | 0.001 | 48.454 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 270 | THR | 0 | 0.024 | 0.009 | 49.683 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 271 | ASN | 0 | 0.051 | 0.006 | 49.465 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 272 | ASP | -1 | -0.795 | -0.892 | 48.768 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 273 | ASN | 0 | -0.048 | -0.026 | 45.244 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 274 | THR | 0 | -0.025 | 0.005 | 44.723 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 275 | TYR | 0 | -0.014 | -0.006 | 39.050 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 276 | PHE | 0 | 0.024 | 0.007 | 38.346 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 277 | GLY | 0 | 0.061 | 0.029 | 36.304 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 278 | TYR | 0 | -0.008 | -0.003 | 32.100 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 279 | SER | 0 | 0.030 | 0.038 | 30.689 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 280 | THR | 0 | -0.023 | -0.036 | 25.833 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 281 | PRO | 0 | -0.010 | -0.008 | 23.411 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 282 | TRP | 0 | -0.016 | -0.012 | 17.354 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 283 | GLY | 0 | 0.052 | 0.026 | 20.994 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 284 | TYR | 0 | -0.059 | -0.032 | 21.024 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 285 | PHE | 0 | 0.021 | 0.003 | 16.087 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 286 | ASP | -1 | -0.781 | -0.913 | 21.117 | 0.959 | 0.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 287 | PHE | 0 | 0.019 | -0.015 | 20.385 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 288 | ASN | 0 | -0.004 | 0.010 | 24.966 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 289 | ARG | 1 | 0.912 | 0.925 | 28.275 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 290 | PHE | 0 | 0.051 | 0.029 | 29.025 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 291 | HIS | 0 | 0.008 | -0.016 | 29.598 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 292 | CYS | 0 | -0.101 | -0.022 | 25.164 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 293 | HIS | 1 | 0.800 | 0.910 | 23.375 | -0.904 | -0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 294 | PHE | 0 | 0.035 | 0.024 | 26.486 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 295 | SER | 0 | 0.048 | -0.001 | 29.828 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 296 | PRO | 0 | 0.073 | 0.016 | 31.075 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 297 | ARG | 1 | 0.917 | 0.960 | 34.151 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 298 | ASP | -1 | -0.792 | -0.835 | 30.717 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 299 | TRP | 0 | 0.026 | 0.009 | 33.326 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 300 | GLN | 0 | -0.003 | -0.002 | 35.385 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 301 | ARG | 1 | 0.831 | 0.893 | 31.742 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 302 | LEU | 0 | -0.006 | 0.020 | 33.997 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 303 | ILE | 0 | 0.005 | 0.004 | 36.843 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 304 | ASN | 0 | -0.047 | -0.009 | 40.119 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 305 | ASN | 0 | -0.047 | -0.027 | 39.532 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 306 | ASN | 0 | -0.051 | -0.032 | 37.616 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 307 | TRP | 0 | 0.025 | 0.018 | 40.844 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 308 | GLY | 0 | 0.066 | 0.027 | 40.027 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 309 | PHE | 0 | -0.041 | -0.017 | 34.026 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 310 | ARG | 1 | 0.822 | 0.895 | 33.541 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 311 | PRO | 0 | 0.001 | 0.028 | 28.412 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 312 | LYS | 1 | 0.830 | 0.916 | 28.016 | -0.717 | -0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 313 | ARG | 1 | 0.847 | 0.892 | 22.593 | -1.012 | -1.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 314 | LEU | 0 | -0.009 | 0.006 | 19.390 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 315 | SER | 0 | -0.008 | -0.012 | 16.423 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 316 | PHE | 0 | 0.011 | 0.007 | 14.691 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 317 | LYS | 1 | 0.856 | 0.928 | 7.219 | -5.993 | -5.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 318 | LEU | 0 | -0.003 | 0.016 | 10.979 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 319 | PHE | 0 | 0.006 | -0.018 | 8.529 | 1.802 | 1.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 320 | ASN | 0 | 0.012 | 0.015 | 7.823 | -0.988 | -0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 321 | ILE | 0 | 0.042 | 0.039 | 8.400 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 322 | GLN | 0 | 0.002 | -0.001 | 9.126 | -0.904 | -0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 323 | VAL | 0 | 0.018 | 0.011 | 11.577 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 324 | LYS | 1 | 0.856 | 0.925 | 13.749 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 325 | GLU | -1 | -0.872 | -0.926 | 17.013 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 326 | VAL | 0 | -0.046 | -0.037 | 19.905 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 327 | THR | 0 | 0.033 | 0.022 | 23.555 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 328 | GLN | 0 | -0.026 | -0.028 | 25.955 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 329 | ASN | 0 | 0.024 | 0.017 | 29.565 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 330 | GLU | -1 | -0.850 | -0.934 | 32.681 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 331 | GLY | 0 | -0.052 | -0.016 | 35.007 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 332 | THR | 0 | -0.046 | -0.014 | 31.062 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 333 | LYS | 1 | 0.959 | 0.984 | 26.492 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 334 | THR | 0 | -0.042 | -0.024 | 25.636 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 335 | ILE | 0 | -0.017 | -0.029 | 20.382 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 336 | ALA | 0 | 0.031 | 0.031 | 19.363 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 337 | ASN | 0 | 0.017 | 0.009 | 13.784 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 338 | ASN | 0 | 0.042 | 0.020 | 14.933 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 339 | LEU | 0 | 0.005 | -0.014 | 10.553 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 340 | THR | 0 | -0.023 | -0.004 | 9.691 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 341 | SER | 0 | 0.026 | 0.021 | 11.696 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 342 | THR | 0 | -0.049 | -0.036 | 9.337 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 343 | ILE | 0 | 0.004 | 0.011 | 10.674 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 344 | GLN | 0 | -0.021 | -0.019 | 11.769 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 345 | VAL | 0 | 0.014 | -0.006 | 11.987 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 346 | PHE | 0 | 0.023 | 0.006 | 13.849 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 347 | THR | 0 | 0.024 | 0.013 | 16.147 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 348 | ASP | -1 | -0.760 | -0.877 | 18.741 | 1.227 | 1.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 349 | SER | 0 | -0.063 | -0.047 | 19.730 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 350 | GLU | -1 | -0.920 | -0.955 | 22.417 | 1.243 | 1.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 351 | TYR | 0 | -0.125 | -0.086 | 25.343 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 352 | GLN | 0 | -0.001 | 0.004 | 25.524 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 353 | LEU | 0 | -0.044 | -0.011 | 23.912 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 354 | PRO | 0 | -0.018 | -0.009 | 28.129 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 355 | TYR | 0 | 0.002 | -0.005 | 26.531 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 356 | VAL | 0 | -0.004 | 0.005 | 28.206 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 357 | LEU | 0 | 0.008 | 0.005 | 24.227 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 358 | GLY | 0 | -0.006 | -0.012 | 28.815 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 359 | SER | 0 | -0.043 | -0.014 | 31.946 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 360 | ALA | 0 | -0.027 | -0.018 | 33.400 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 361 | HIS | 0 | 0.023 | 0.028 | 30.466 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 362 | GLN | 0 | -0.006 | -0.008 | 31.140 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 363 | GLY | 0 | 0.023 | 0.000 | 27.360 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 364 | CYS | 0 | -0.044 | -0.006 | 25.377 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 365 | LEU | 0 | -0.007 | -0.002 | 20.714 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 366 | PRO | 0 | 0.023 | 0.027 | 24.158 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 367 | PRO | 0 | 0.021 | 0.024 | 26.421 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 368 | PHE | 0 | 0.013 | 0.009 | 28.022 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 369 | PRO | 0 | 0.006 | -0.023 | 23.458 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 370 | ALA | 0 | -0.015 | -0.002 | 22.923 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 371 | ASP | -1 | -0.889 | -0.937 | 24.573 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 372 | VAL | 0 | -0.036 | -0.019 | 20.692 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 373 | PHE | 0 | 0.004 | -0.005 | 20.343 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 374 | MET | 0 | -0.022 | -0.013 | 22.184 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 375 | ILE | 0 | -0.009 | 0.002 | 18.213 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 376 | PRO | 0 | 0.028 | 0.041 | 22.781 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 377 | GLN | 0 | -0.021 | -0.008 | 24.205 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 378 | TYR | 0 | -0.026 | -0.032 | 24.462 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 379 | GLY | 0 | 0.017 | 0.001 | 26.373 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 380 | TYR | 0 | -0.011 | 0.011 | 28.979 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 381 | LEU | 0 | 0.016 | 0.002 | 32.347 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 382 | THR | 0 | -0.045 | -0.030 | 35.616 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 383 | LEU | 0 | 0.008 | 0.005 | 37.826 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 384 | ASN | 0 | 0.003 | 0.013 | 41.512 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 385 | ASN | 0 | -0.020 | -0.005 | 43.921 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 386 | GLY | 0 | 0.085 | 0.046 | 47.613 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 387 | SER | 0 | 0.042 | 0.027 | 44.952 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 388 | GLN | 0 | -0.023 | 0.009 | 44.160 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 389 | ALA | 0 | 0.041 | 0.025 | 41.654 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 390 | VAL | 0 | 0.002 | -0.012 | 43.175 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 391 | GLY | 0 | 0.012 | 0.001 | 43.110 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 392 | ARG | 1 | 0.959 | 0.977 | 41.593 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 393 | SER | 0 | -0.028 | -0.019 | 39.505 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 394 | SER | 0 | 0.016 | 0.021 | 34.710 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 395 | PHE | 0 | -0.036 | -0.022 | 30.405 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 396 | TYR | 0 | 0.033 | 0.013 | 28.251 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 397 | CYS | 0 | -0.035 | -0.003 | 26.299 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 398 | LEU | 0 | 0.058 | 0.002 | 22.147 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 399 | GLU | -1 | -0.773 | -0.851 | 20.980 | 1.291 | 1.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 400 | TYR | 0 | -0.046 | -0.010 | 21.737 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 401 | PHE | 0 | 0.030 | 0.017 | 20.374 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 402 | PRO | 0 | -0.014 | -0.010 | 17.460 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 403 | SER | 0 | -0.002 | 0.002 | 14.993 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 404 | GLN | 0 | -0.023 | -0.005 | 6.455 | -1.268 | -1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 405 | MET | 0 | 0.004 | -0.009 | 10.382 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 406 | LEU | 0 | -0.035 | -0.020 | 6.597 | 1.539 | 1.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 407 | ARG | 1 | 0.924 | 0.971 | 5.792 | -1.822 | -1.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 408 | THR | 0 | -0.015 | -0.017 | 6.033 | 0.836 | 0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 412 | PHE | 0 | 0.066 | 0.041 | 5.958 | 1.846 | 1.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 413 | GLN | 0 | 0.029 | -0.002 | 8.609 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 414 | PHE | 0 | -0.028 | -0.002 | 11.311 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 415 | THR | 0 | 0.049 | 0.029 | 14.571 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 416 | TYR | 0 | -0.023 | -0.041 | 17.947 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 417 | THR | 0 | -0.023 | -0.016 | 21.449 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 418 | PHE | 0 | 0.011 | 0.004 | 24.913 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 419 | GLU | -1 | -0.812 | -0.899 | 28.089 | 0.792 | 0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 420 | ASP | -1 | -0.904 | -0.960 | 31.204 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 421 | VAL | 0 | -0.006 | 0.003 | 33.582 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 422 | PRO | 0 | 0.011 | -0.001 | 36.109 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 423 | PHE | 0 | -0.025 | -0.006 | 36.443 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 424 | HIS | 0 | -0.040 | -0.020 | 37.912 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 425 | SER | 0 | 0.028 | 0.011 | 39.580 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 426 | SER | 0 | -0.029 | -0.039 | 40.240 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 427 | TYR | 0 | -0.067 | -0.047 | 42.374 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 428 | ALA | 0 | 0.073 | 0.049 | 46.159 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 429 | HIS | 0 | -0.027 | -0.028 | 49.446 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 430 | SER | 0 | -0.031 | -0.021 | 52.384 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 431 | GLN | 0 | -0.030 | -0.022 | 55.220 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 432 | SER | 0 | 0.053 | 0.021 | 56.236 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 433 | LEU | 0 | 0.038 | 0.008 | 56.770 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 434 | ASP | -1 | -0.897 | -0.926 | 59.512 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 435 | ARG | 1 | 0.814 | 0.890 | 61.989 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 436 | LEU | 0 | 0.036 | 0.025 | 58.407 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 437 | MET | 0 | -0.068 | -0.003 | 62.373 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 438 | ASN | 0 | 0.043 | 0.007 | 65.973 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 439 | PRO | 0 | 0.022 | -0.001 | 66.735 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 440 | LEU | 0 | -0.035 | -0.014 | 69.818 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 441 | ILE | 0 | -0.070 | -0.032 | 71.894 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 442 | ASP | -1 | -0.869 | -0.929 | 72.847 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 443 | GLN | 0 | -0.057 | -0.032 | 69.421 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 444 | TYR | 0 | 0.015 | 0.004 | 70.896 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 445 | LEU | 0 | -0.005 | -0.005 | 71.202 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 446 | TYR | 0 | -0.011 | -0.013 | 75.212 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 447 | TYR | 0 | 0.007 | 0.006 | 74.921 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 448 | LEU | 0 | -0.009 | -0.020 | 76.816 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 449 | SER | 0 | -0.053 | -0.019 | 78.673 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 450 | ARG | 1 | 0.903 | 0.951 | 80.528 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 451 | THR | 0 | 0.069 | 0.037 | 82.483 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 452 | GLN | 0 | 0.008 | 0.010 | 84.677 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 453 | THR | 0 | -0.016 | -0.007 | 87.927 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 454 | THR | 0 | 0.004 | -0.023 | 89.314 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 455 | GLY | 0 | -0.005 | 0.020 | 91.319 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 456 | GLY | 0 | 0.027 | 0.018 | 94.437 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 457 | THR | 0 | 0.017 | -0.006 | 94.753 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 458 | ALA | 0 | -0.015 | 0.007 | 96.405 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 459 | ASN | 0 | -0.043 | -0.024 | 91.876 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 460 | THR | 0 | 0.061 | 0.030 | 92.740 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 461 | GLN | 0 | 0.022 | 0.008 | 88.374 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 462 | THR | 0 | -0.037 | -0.029 | 88.162 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 463 | LEU | 0 | 0.016 | 0.005 | 84.113 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 464 | GLY | 0 | -0.007 | 0.011 | 85.058 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 465 | PHE | 0 | -0.009 | -0.003 | 80.084 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 466 | SER | 0 | 0.015 | 0.001 | 79.927 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 467 | GLN | 0 | 0.036 | 0.022 | 77.638 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 468 | GLY | 0 | 0.008 | 0.005 | 73.936 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 469 | GLY | 0 | 0.102 | 0.046 | 74.323 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 470 | PRO | 0 | -0.003 | 0.016 | 72.229 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 471 | ASN | 0 | 0.001 | -0.013 | 72.729 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 472 | THR | 0 | 0.004 | 0.007 | 74.329 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 473 | MET | 0 | 0.033 | 0.019 | 68.610 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 474 | ALA | 0 | 0.006 | 0.012 | 68.998 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 475 | ASN | 0 | -0.019 | -0.023 | 69.913 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 476 | GLN | 0 | -0.034 | -0.005 | 69.724 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 477 | ALA | 0 | 0.007 | 0.020 | 69.221 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 478 | LYS | 1 | 0.849 | 0.905 | 63.926 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 479 | ASN | 0 | -0.006 | -0.002 | 61.803 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 480 | TRP | 0 | -0.030 | -0.005 | 58.047 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 481 | LEU | 0 | -0.002 | 0.001 | 58.787 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 482 | PRO | 0 | 0.047 | 0.020 | 56.857 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 483 | GLY | 0 | 0.057 | 0.025 | 53.307 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 484 | PRO | 0 | -0.010 | -0.012 | 51.413 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 485 | CYS | 0 | -0.008 | -0.005 | 53.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 486 | TYR | 0 | -0.069 | -0.058 | 52.177 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 487 | ARG | 1 | 0.822 | 0.917 | 54.223 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 488 | GLN | 0 | -0.008 | -0.006 | 49.831 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 489 | GLN | 0 | 0.021 | 0.019 | 55.638 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 490 | ARG | 1 | 0.897 | 0.946 | 56.127 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 491 | VAL | 0 | -0.016 | 0.001 | 54.385 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 492 | SER | 0 | -0.024 | -0.020 | 56.680 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 493 | THR | 0 | 0.030 | 0.013 | 53.644 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 494 | THR | 0 | -0.030 | -0.004 | 56.333 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 495 | THR | 0 | 0.047 | 0.008 | 57.661 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 496 | GLY | 0 | 0.024 | 0.007 | 60.106 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 497 | GLN | 0 | 0.003 | 0.007 | 62.323 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 498 | ASN | 0 | -0.034 | -0.002 | 58.929 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 499 | ASN | 0 | 0.016 | 0.017 | 62.471 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 500 | ASN | 0 | 0.005 | 0.002 | 62.501 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 501 | SER | 0 | 0.022 | -0.009 | 62.302 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 502 | ASN | 0 | 0.004 | 0.003 | 55.337 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 503 | PHE | 0 | -0.018 | -0.006 | 57.376 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 504 | ALA | 0 | 0.034 | 0.025 | 52.742 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 505 | TRP | 0 | 0.036 | 0.020 | 49.745 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 506 | THR | 0 | -0.003 | -0.015 | 53.860 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 507 | ALA | 0 | -0.003 | -0.011 | 57.370 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 508 | GLY | 0 | 0.049 | 0.054 | 53.397 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 509 | THR | 0 | -0.012 | 0.000 | 52.515 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 510 | LYS | 1 | 0.815 | 0.905 | 50.788 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 511 | TYR | 0 | 0.027 | 0.024 | 44.231 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 512 | HIS | 0 | -0.019 | -0.026 | 50.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 513 | LEU | 0 | 0.012 | -0.006 | 45.642 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 514 | ASN | 0 | -0.014 | -0.019 | 47.888 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 515 | GLY | 0 | 0.039 | 0.025 | 50.308 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 516 | ARG | 1 | 0.804 | 0.916 | 44.397 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 517 | ASN | 0 | -0.033 | -0.022 | 50.359 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 518 | SER | 0 | -0.038 | -0.023 | 45.822 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 519 | LEU | 0 | 0.018 | 0.013 | 46.876 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 520 | ALA | 0 | -0.021 | -0.013 | 46.468 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 521 | ASN | 0 | 0.002 | 0.014 | 44.390 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 522 | PRO | 0 | -0.033 | -0.003 | 42.470 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 523 | GLY | 0 | 0.037 | 0.007 | 45.274 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 524 | ILE | 0 | -0.013 | -0.013 | 45.929 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 525 | ALA | 0 | 0.007 | 0.013 | 46.231 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 526 | MET | 0 | -0.021 | 0.029 | 48.051 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 527 | ALA | 0 | 0.043 | 0.040 | 50.669 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 528 | THR | 0 | 0.009 | 0.008 | 49.852 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 529 | HIS | 0 | 0.005 | -0.010 | 52.524 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 530 | LYS | 1 | 0.836 | 0.893 | 56.030 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 531 | ASP | -1 | -0.836 | -0.914 | 58.398 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 532 | ASP | -1 | -0.908 | -0.955 | 60.197 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 533 | GLU | -1 | -0.892 | -0.958 | 59.537 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 534 | GLU | -1 | -0.901 | -0.945 | 55.047 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 535 | ARG | 1 | 0.871 | 0.955 | 54.917 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 536 | PHE | 0 | -0.071 | -0.041 | 56.762 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 537 | PHE | 0 | 0.055 | 0.018 | 51.310 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 538 | PRO | 0 | 0.004 | 0.002 | 51.338 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 539 | SER | 0 | -0.010 | -0.021 | 51.561 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 540 | ASN | 0 | -0.043 | -0.028 | 48.451 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 541 | GLY | 0 | 0.071 | 0.047 | 48.457 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 542 | ILE | 0 | -0.039 | -0.009 | 46.378 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 543 | LEU | 0 | -0.008 | 0.007 | 39.516 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 544 | ILE | 0 | 0.015 | 0.014 | 42.572 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 545 | PHE | 0 | -0.013 | -0.006 | 37.467 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 546 | GLY | 0 | 0.041 | 0.020 | 40.110 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 547 | LYS | 1 | 0.863 | 0.918 | 40.052 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 548 | GLN | 0 | -0.007 | -0.022 | 34.376 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 549 | ASN | 0 | -0.052 | -0.026 | 38.203 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 550 | ALA | 0 | 0.029 | 0.045 | 39.798 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 551 | ALA | 0 | 0.007 | 0.001 | 41.174 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 552 | ARG | 1 | 0.816 | 0.883 | 39.122 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 553 | ASP | -1 | -0.839 | -0.905 | 41.865 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 554 | ASN | 0 | -0.075 | -0.049 | 45.383 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 555 | ALA | 0 | 0.027 | 0.033 | 45.332 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 556 | ASP | -1 | -0.809 | -0.873 | 47.485 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 557 | TYR | 0 | 0.004 | -0.016 | 48.870 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 558 | SER | 0 | -0.077 | -0.065 | 49.616 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 559 | ASP | -1 | -0.808 | -0.890 | 45.363 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 560 | VAL | 0 | -0.062 | -0.028 | 44.502 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 561 | MET | 0 | -0.059 | -0.009 | 40.124 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 562 | LEU | 0 | 0.010 | 0.010 | 44.568 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 563 | THR | 0 | -0.044 | -0.032 | 42.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 564 | SER | 0 | -0.017 | -0.028 | 45.863 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 565 | GLU | -1 | -0.773 | -0.865 | 44.894 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 566 | GLU | -1 | -0.876 | -0.951 | 48.664 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 567 | GLU | -1 | -0.822 | -0.928 | 47.253 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 568 | ILE | 0 | -0.079 | -0.039 | 48.120 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 569 | LYS | 1 | 0.840 | 0.918 | 51.377 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 570 | THR | 0 | -0.022 | 0.004 | 53.082 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 571 | THR | 0 | -0.015 | -0.023 | 52.088 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 572 | ASN | 0 | -0.061 | -0.030 | 49.587 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 573 | PRO | 0 | 0.046 | 0.029 | 54.073 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 574 | VAL | 0 | 0.031 | 0.027 | 54.743 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 575 | ALA | 0 | -0.003 | -0.019 | 52.555 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 576 | THR | 0 | -0.018 | -0.012 | 54.585 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 577 | GLU | -1 | -0.875 | -0.919 | 57.637 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 578 | GLU | -1 | -0.878 | -0.941 | 59.588 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 579 | TYR | 0 | -0.065 | -0.044 | 57.827 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 580 | GLY | 0 | 0.031 | 0.010 | 60.655 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 581 | ILE | 0 | -0.029 | -0.013 | 64.413 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 582 | VAL | 0 | -0.009 | 0.004 | 66.402 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 583 | ALA | 0 | 0.000 | -0.007 | 69.178 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 584 | ASP | -1 | -0.927 | -0.969 | 71.558 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 585 | ASN | 0 | -0.019 | -0.014 | 73.309 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 586 | LEU | 0 | -0.011 | -0.004 | 76.739 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 587 | GLN | 0 | -0.012 | 0.002 | 79.296 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 588 | GLN | 0 | 0.009 | -0.002 | 81.677 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 589 | GLN | 0 | -0.034 | -0.020 | 85.439 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 590 | ASN | 0 | 0.016 | 0.012 | 87.506 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 591 | THR | 0 | -0.031 | -0.017 | 82.378 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 592 | ALA | 0 | 0.049 | 0.030 | 82.747 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 593 | PRO | 0 | 0.000 | -0.001 | 78.293 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 594 | GLN | 0 | -0.027 | -0.006 | 75.902 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 595 | ILE | 0 | 0.003 | -0.010 | 72.105 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 596 | GLY | 0 | 0.054 | 0.045 | 69.483 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 597 | THR | 0 | -0.023 | -0.021 | 65.179 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 598 | VAL | 0 | -0.018 | -0.006 | 61.315 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 599 | ASN | 0 | 0.064 | 0.025 | 60.819 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 600 | SER | 0 | 0.008 | -0.002 | 57.565 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 601 | GLN | 0 | -0.035 | -0.010 | 57.055 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 602 | GLY | 0 | 0.044 | 0.028 | 54.753 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 603 | ALA | 0 | 0.003 | -0.018 | 52.567 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 604 | LEU | 0 | 0.021 | -0.006 | 54.668 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 605 | PRO | 0 | -0.012 | -0.022 | 56.841 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 606 | GLY | 0 | 0.046 | 0.025 | 57.531 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 607 | MET | 0 | -0.068 | 0.021 | 54.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 608 | VAL | 0 | -0.002 | 0.006 | 52.737 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 609 | TRP | 0 | 0.008 | -0.013 | 47.143 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 610 | GLN | 0 | -0.018 | -0.006 | 46.498 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 611 | ASN | 0 | 0.079 | 0.043 | 41.742 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 612 | ARG | 1 | 0.873 | 0.946 | 42.348 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 613 | ASP | -1 | -0.751 | -0.890 | 42.026 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 614 | VAL | 0 | -0.080 | -0.029 | 36.595 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 615 | TYR | 0 | 0.022 | -0.028 | 37.556 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 616 | LEU | 0 | -0.025 | 0.017 | 32.895 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 617 | GLN | 0 | 0.002 | -0.001 | 33.512 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 618 | GLY | 0 | 0.031 | 0.007 | 35.088 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 619 | PRO | 0 | -0.019 | -0.009 | 32.806 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 620 | ILE | 0 | -0.045 | -0.003 | 28.321 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 621 | TRP | 0 | 0.011 | -0.021 | 25.287 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 622 | ALA | 0 | 0.035 | 0.021 | 32.271 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 623 | LYS | 1 | 0.896 | 0.967 | 30.476 | -0.803 | -0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 624 | ILE | 0 | -0.012 | -0.004 | 32.733 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 625 | PRO | 0 | -0.017 | -0.021 | 35.117 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 626 | HIS | 0 | -0.021 | -0.005 | 35.530 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 627 | THR | 0 | -0.027 | -0.036 | 37.533 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 628 | ASP | -1 | -0.909 | -0.948 | 41.369 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 629 | GLY | 0 | -0.001 | 0.003 | 43.942 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 630 | ASN | 0 | -0.068 | -0.028 | 40.964 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 631 | PHE | 0 | 0.047 | 0.009 | 44.647 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 632 | HIS | 0 | -0.031 | -0.008 | 44.573 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 633 | PRO | 0 | 0.023 | 0.016 | 39.592 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 634 | SER | 0 | -0.037 | -0.009 | 39.115 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 635 | PRO | 0 | -0.003 | -0.011 | 35.890 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 636 | LEU | 0 | 0.031 | 0.019 | 39.095 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 637 | MET | 0 | -0.037 | -0.017 | 36.149 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 638 | GLY | 0 | 0.046 | 0.031 | 39.216 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 639 | GLY | 0 | 0.024 | 0.012 | 35.715 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 640 | PHE | 0 | -0.045 | -0.037 | 32.943 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 641 | GLY | 0 | 0.038 | 0.019 | 34.244 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 642 | LEU | 0 | -0.036 | -0.011 | 29.544 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 643 | LYS | 1 | 0.962 | 0.972 | 32.817 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 644 | HIS | 1 | 0.817 | 0.915 | 28.046 | -0.922 | -0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 645 | PRO | 0 | 0.053 | 0.060 | 28.003 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 646 | PRO | 0 | 0.048 | 0.038 | 23.435 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 647 | PRO | 0 | -0.003 | 0.026 | 20.541 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 648 | GLN | 0 | -0.017 | -0.024 | 22.251 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 649 | ILE | 0 | -0.007 | 0.008 | 16.812 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 650 | LEU | 0 | -0.004 | 0.011 | 18.626 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 651 | ILE | 0 | 0.010 | 0.000 | 14.847 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 652 | LYS | 1 | 0.835 | 0.913 | 16.403 | -1.585 | -1.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 653 | ASN | 0 | 0.031 | 0.032 | 15.814 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 654 | THR | 0 | 0.049 | 0.025 | 14.893 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 655 | PRO | 0 | -0.040 | -0.018 | 16.824 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 656 | VAL | 0 | 0.012 | 0.013 | 16.993 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 657 | PRO | 0 | -0.037 | -0.025 | 20.033 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 658 | ALA | 0 | -0.004 | 0.009 | 22.920 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 659 | ASP | -1 | -0.910 | -0.953 | 25.528 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 660 | PRO | 0 | -0.031 | -0.010 | 26.437 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 661 | PRO | 0 | -0.009 | -0.008 | 29.316 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 662 | THR | 0 | 0.027 | -0.001 | 32.248 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 663 | THR | 0 | -0.028 | -0.005 | 33.952 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 664 | PHE | 0 | -0.007 | -0.005 | 32.481 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 665 | ASN | 0 | 0.032 | -0.004 | 33.977 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 666 | GLN | 0 | 0.022 | 0.023 | 33.717 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 667 | SER | 0 | -0.055 | -0.022 | 34.048 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 668 | LYS | 1 | 0.960 | 0.989 | 29.390 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 669 | LEU | 0 | 0.035 | 0.013 | 26.400 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 670 | ASN | 0 | -0.023 | -0.026 | 28.561 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 671 | SER | 0 | 0.035 | 0.038 | 28.697 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 672 | PHE | 0 | -0.010 | -0.019 | 23.144 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 673 | ILE | 0 | 0.050 | 0.035 | 20.190 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 674 | THR | 0 | -0.027 | -0.005 | 22.288 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 675 | GLN | 0 | 0.007 | -0.006 | 16.323 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 676 | TYR | 0 | -0.057 | -0.016 | 19.004 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 677 | SER | 0 | 0.011 | -0.018 | 14.033 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 678 | THR | 0 | -0.042 | -0.035 | 14.758 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 679 | GLY | 0 | 0.034 | 0.014 | 13.024 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 680 | GLN | 0 | 0.023 | 0.032 | 12.387 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 681 | VAL | 0 | -0.019 | -0.005 | 13.630 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 682 | SER | 0 | -0.012 | -0.018 | 14.743 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 683 | VAL | 0 | -0.047 | -0.040 | 16.401 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 684 | GLU | -1 | -0.851 | -0.903 | 18.986 | 1.288 | 1.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 685 | ILE | 0 | -0.035 | -0.029 | 20.504 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 686 | GLU | -1 | -0.773 | -0.830 | 23.875 | 0.783 | 0.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 687 | TRP | 0 | 0.006 | -0.032 | 26.155 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 688 | GLU | -1 | -0.793 | -0.884 | 29.863 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 689 | LEU | 0 | -0.036 | -0.023 | 32.918 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 690 | GLN | 0 | -0.017 | 0.002 | 36.005 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 691 | LYS | 1 | 1.008 | 0.989 | 39.645 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 692 | GLU | -1 | -0.838 | -0.902 | 41.222 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 693 | ASN | 0 | -0.073 | -0.044 | 44.725 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 694 | SER | 0 | 0.036 | 0.018 | 47.818 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 695 | LYS | 1 | 0.889 | 0.932 | 50.830 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 696 | ARG | 1 | 0.816 | 0.913 | 52.738 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 697 | TRP | 0 | 0.004 | 0.007 | 54.792 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 698 | ASN | 0 | -0.001 | 0.000 | 56.641 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 699 | PRO | 0 | 0.051 | 0.010 | 52.754 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 700 | GLU | -1 | -0.761 | -0.851 | 49.104 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 701 | ILE | 0 | 0.000 | 0.020 | 48.996 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 702 | GLN | 0 | -0.044 | -0.036 | 45.308 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 703 | TYR | 0 | 0.057 | 0.040 | 41.118 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 704 | THR | 0 | -0.011 | -0.019 | 43.972 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 705 | SER | 0 | -0.029 | -0.004 | 42.846 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 706 | ASN | 0 | -0.007 | -0.007 | 44.404 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 707 | TYR | 0 | -0.001 | 0.006 | 46.778 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 708 | TYR | 0 | 0.010 | 0.001 | 49.431 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 709 | LYS | 1 | 0.953 | 0.973 | 49.045 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 710 | SER | 0 | 0.030 | 0.007 | 45.570 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 711 | THR | 0 | -0.008 | -0.006 | 45.383 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 712 | SER | 0 | 0.005 | 0.010 | 41.410 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 713 | VAL | 0 | 0.009 | 0.009 | 39.432 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 714 | ASP | -1 | -0.761 | -0.866 | 40.185 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 715 | PHE | 0 | -0.044 | -0.034 | 35.982 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 716 | ALA | 0 | 0.014 | 0.019 | 35.300 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 717 | VAL | 0 | -0.021 | -0.015 | 32.132 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 718 | ASN | 0 | -0.033 | -0.012 | 35.455 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 719 | THR | 0 | -0.022 | -0.046 | 36.745 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 720 | GLU | -1 | -0.890 | -0.918 | 37.068 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 721 | GLY | 0 | -0.014 | -0.007 | 33.083 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 722 | VAL | 0 | -0.019 | -0.008 | 32.462 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 723 | TYR | 0 | 0.048 | 0.032 | 31.816 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 724 | SER | 0 | -0.018 | -0.022 | 33.742 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 725 | GLU | -1 | -0.808 | -0.901 | 34.110 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 726 | PRO | 0 | -0.043 | -0.018 | 37.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 727 | ARG | 1 | 0.841 | 0.885 | 41.013 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 728 | PRO | 0 | 0.005 | 0.005 | 40.354 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 729 | ILE | 0 | -0.059 | -0.019 | 38.292 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 730 | GLY | 0 | 0.060 | 0.038 | 39.525 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 731 | THR | 0 | 0.001 | -0.034 | 38.767 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 732 | ARG | 1 | 0.815 | 0.922 | 41.372 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 733 | TYR | 0 | 0.006 | 0.008 | 42.718 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 734 | LEU | 0 | 0.002 | 0.017 | 43.667 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 735 | THR | 0 | -0.040 | -0.043 | 47.185 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 736 | ARG | 1 | 0.849 | 0.936 | 44.877 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 737 | ASN | 0 | 0.019 | 0.013 | 50.903 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 738 | LEU | -1 | -0.930 | -0.949 | 52.561 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |