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: Y7NK2
Calculation Name: 7L6A-g-Other547
Preferred Name:
Target Type:
Ligand Name: 2'-deoxyadenosine-5'-monophosphate
Ligand 3-letter code: D5M
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7L6A
Chain ID: g
Base Structure: ElectronMicroscopy
Registration Date: 2025-10-06
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 | 521 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9742616.439034 |
|---|---|
| FMO2-HF: Nuclear repulsion | 9535920.057647 |
| FMO2-HF: Total energy | -206696.381387 |
| FMO2-MP2: Total energy | -207295.792886 |
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:222:ASP)
Summations of interaction energy for
fragment #1(A:222: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. |
| -46.346 | -50.772 | 22.862 | -10.421 | -8.017 | -0.016 |
Interaction energy analysis for fragmet #1(A:222: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 | 224 | VAL | 0 | -0.028 | -0.032 | 3.881 | -3.335 | -1.955 | -0.018 | -0.682 | -0.680 | 0.001 |
| 5 | A | 226 | ASN | 0 | -0.055 | -0.034 | 1.750 | -15.838 | -21.123 | 13.201 | -4.501 | -3.416 | 0.045 |
| 6 | A | 227 | ALA | 0 | 0.027 | 0.033 | 5.002 | -5.274 | -5.291 | -0.001 | -0.005 | 0.023 | 0.000 |
| 7 | A | 228 | SER | 0 | -0.017 | -0.020 | 4.388 | 2.093 | 2.162 | -0.001 | -0.016 | -0.052 | 0.000 |
| 187 | A | 408 | GLY | 0 | 0.047 | 0.048 | 3.093 | 1.817 | 2.308 | 0.029 | -0.234 | -0.286 | -0.001 |
| 188 | A | 409 | ASN | 0 | -0.070 | -0.033 | 1.860 | -29.894 | -31.092 | 9.653 | -4.969 | -3.486 | -0.061 |
| 189 | A | 410 | ASN | 0 | 0.013 | 0.000 | 4.382 | 1.491 | 1.625 | -0.001 | -0.014 | -0.120 | 0.000 |
| 4 | A | 225 | GLY | 0 | -0.002 | 0.008 | 6.486 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 229 | GLY | 0 | -0.003 | -0.018 | 5.937 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 230 | ASP | -1 | -0.882 | -0.923 | 9.357 | 1.419 | 1.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 231 | TRP | 0 | -0.044 | -0.038 | 12.500 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 232 | HIS | 0 | 0.001 | -0.010 | 15.961 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 233 | CYS | 0 | -0.068 | 0.006 | 18.667 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 234 | ASP | -1 | -0.862 | -0.923 | 22.351 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 235 | SER | 0 | -0.034 | -0.030 | 24.797 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 236 | THR | 0 | 0.016 | 0.024 | 26.066 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 237 | TRP | 0 | -0.045 | -0.042 | 28.262 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 238 | SER | 0 | -0.061 | -0.041 | 31.967 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 239 | GLU | -1 | -0.948 | -0.984 | 33.887 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 240 | GLY | 0 | 0.050 | 0.038 | 35.728 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 241 | ARG | 1 | 0.843 | 0.902 | 26.061 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 242 | VAL | 0 | 0.007 | 0.020 | 30.329 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 243 | THR | 0 | -0.025 | -0.032 | 24.538 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 244 | THR | 0 | 0.003 | 0.013 | 26.193 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 245 | THR | 0 | -0.026 | -0.018 | 19.657 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 246 | SER | 0 | 0.003 | -0.016 | 21.616 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 247 | THR | 0 | -0.017 | -0.029 | 16.783 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 248 | ARG | 1 | 0.839 | 0.921 | 18.758 | 1.035 | 1.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 249 | THR | 0 | 0.037 | 0.017 | 17.234 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 250 | TRP | 0 | -0.022 | 0.002 | 13.042 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 251 | VAL | 0 | 0.004 | -0.011 | 17.857 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 252 | LEU | 0 | 0.006 | 0.017 | 17.551 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 253 | PRO | 0 | 0.043 | 0.021 | 20.051 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 254 | THR | 0 | -0.019 | -0.023 | 22.269 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 255 | TYR | 0 | -0.006 | -0.020 | 23.621 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 256 | ASN | 0 | -0.011 | -0.024 | 26.407 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 257 | ASN | 0 | -0.006 | -0.003 | 27.751 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 258 | HIS | 0 | 0.043 | 0.013 | 21.567 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 259 | LEU | 0 | -0.056 | -0.016 | 26.215 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 260 | TYR | 0 | -0.003 | -0.032 | 25.512 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 261 | LEU | 0 | -0.023 | -0.006 | 30.847 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 262 | ARG | 1 | 0.878 | 0.936 | 34.257 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 263 | ILE | 0 | -0.027 | -0.011 | 35.277 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 264 | GLY | 0 | 0.027 | -0.002 | 38.694 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 265 | THR | 0 | -0.028 | -0.003 | 42.049 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 266 | THR | 0 | 0.013 | 0.000 | 45.515 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 267 | ALA | 0 | 0.035 | 0.014 | 47.830 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 268 | ASN | 0 | 0.012 | -0.012 | 49.861 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 269 | SER | 0 | 0.042 | 0.008 | 50.139 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 270 | ASN | 0 | 0.015 | 0.021 | 46.265 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 271 | THR | 0 | -0.073 | -0.030 | 45.724 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 272 | TYR | 0 | 0.041 | 0.021 | 39.047 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 273 | ASN | 0 | -0.060 | -0.059 | 41.403 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 274 | GLY | 0 | 0.059 | 0.030 | 37.442 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 275 | PHE | 0 | -0.038 | -0.013 | 33.140 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 276 | SER | 0 | -0.003 | 0.017 | 31.543 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 277 | THR | 0 | 0.003 | -0.026 | 27.021 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 278 | PRO | 0 | -0.038 | -0.006 | 24.450 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 279 | TRP | 0 | -0.018 | -0.024 | 18.734 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 280 | GLY | 0 | 0.030 | 0.016 | 21.780 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 281 | TYR | 0 | -0.049 | -0.029 | 21.694 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 282 | PHE | 0 | 0.009 | -0.007 | 16.578 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 283 | ASP | -1 | -0.829 | -0.936 | 21.840 | -1.173 | -1.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 284 | PHE | 0 | 0.063 | 0.002 | 21.554 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 285 | ASN | 0 | 0.017 | -0.004 | 25.842 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 286 | ARG | 1 | 0.959 | 0.985 | 29.167 | 0.739 | 0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 287 | PHE | 0 | 0.058 | 0.028 | 29.995 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 288 | HIS | 0 | 0.064 | 0.034 | 29.965 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 289 | CYS | 0 | -0.099 | -0.019 | 26.017 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 290 | HIS | 0 | -0.035 | -0.015 | 24.292 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 291 | PHE | 0 | 0.005 | 0.015 | 27.482 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 292 | SER | 0 | 0.044 | 0.020 | 30.579 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 293 | PRO | 0 | 0.075 | 0.025 | 31.869 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 294 | ARG | 1 | 0.914 | 0.951 | 34.701 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 295 | ASP | -1 | -0.782 | -0.848 | 30.991 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 296 | TRP | 0 | 0.023 | 0.009 | 34.336 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 297 | GLN | 0 | 0.000 | -0.005 | 36.465 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 298 | ARG | 1 | 0.830 | 0.911 | 33.026 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 299 | LEU | 0 | -0.003 | 0.014 | 35.254 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 300 | ILE | 0 | 0.020 | 0.010 | 38.141 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 301 | ASN | 0 | -0.018 | 0.009 | 41.333 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 302 | ASN | 0 | -0.064 | -0.037 | 40.774 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 303 | ASN | 0 | -0.040 | -0.032 | 38.923 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 304 | TRP | 0 | 0.068 | 0.029 | 42.234 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 305 | GLY | 0 | 0.011 | 0.014 | 41.311 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 306 | LEU | 0 | 0.020 | 0.014 | 33.954 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 307 | ARG | 1 | 0.799 | 0.878 | 34.616 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 308 | PRO | 0 | 0.029 | 0.040 | 29.706 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 309 | LYS | 1 | 0.791 | 0.884 | 29.368 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 310 | SER | 0 | -0.019 | -0.017 | 24.912 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 311 | MET | 0 | 0.018 | 0.013 | 21.763 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 312 | ARG | 1 | 0.877 | 0.947 | 15.991 | 1.482 | 1.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 313 | VAL | 0 | 0.004 | 0.006 | 16.797 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 314 | LYS | 1 | 0.904 | 0.969 | 12.202 | 2.017 | 2.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 315 | ILE | 0 | 0.003 | 0.006 | 11.877 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 316 | PHE | 0 | -0.024 | -0.016 | 8.703 | -1.418 | -1.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 317 | ASN | 0 | 0.008 | 0.000 | 8.047 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 318 | ILE | 0 | 0.015 | 0.025 | 8.287 | 1.116 | 1.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 319 | GLN | 0 | -0.029 | -0.039 | 9.505 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 320 | VAL | 0 | -0.001 | -0.001 | 12.141 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 321 | LYS | 1 | 0.858 | 0.930 | 14.282 | 1.794 | 1.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 322 | GLU | -1 | -0.829 | -0.902 | 17.595 | -1.537 | -1.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 323 | VAL | 0 | -0.031 | -0.026 | 20.455 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 324 | THR | 0 | 0.005 | 0.010 | 23.921 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 325 | THR | 0 | 0.003 | -0.004 | 26.813 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 326 | SER | 0 | -0.028 | -0.017 | 30.549 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 327 | ASN | 0 | -0.028 | -0.010 | 32.917 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 328 | GLY | 0 | 0.002 | 0.006 | 35.314 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 329 | GLU | -1 | -0.921 | -0.947 | 32.056 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 330 | THR | 0 | -0.022 | -0.025 | 28.178 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 331 | THR | 0 | 0.007 | 0.002 | 26.191 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 332 | VAL | 0 | 0.009 | -0.011 | 20.518 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 333 | ALA | 0 | 0.012 | 0.020 | 19.740 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 334 | ASN | 0 | 0.025 | 0.011 | 14.086 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 335 | ASN | 0 | 0.030 | 0.014 | 15.097 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 336 | LEU | 0 | -0.006 | -0.017 | 10.538 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 337 | THR | 0 | -0.060 | -0.029 | 10.082 | -0.995 | -0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 338 | SER | 0 | 0.017 | -0.008 | 12.215 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 339 | THR | 0 | -0.030 | -0.009 | 10.276 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 340 | VAL | 0 | 0.011 | 0.020 | 11.408 | 0.729 | 0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 341 | GLN | 0 | -0.024 | -0.029 | 12.486 | -0.560 | -0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 342 | ILE | 0 | 0.027 | 0.002 | 11.986 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 343 | PHE | 0 | 0.028 | 0.018 | 15.416 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 344 | ALA | 0 | 0.023 | 0.009 | 17.827 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 345 | ASP | -1 | -0.797 | -0.896 | 20.040 | -1.426 | -1.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 346 | SER | 0 | -0.049 | -0.036 | 21.727 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 347 | THR | 0 | -0.038 | -0.037 | 24.305 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 348 | TYR | 0 | -0.136 | -0.087 | 27.101 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 349 | GLU | -1 | -0.880 | -0.917 | 27.090 | -1.259 | -1.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 350 | LEU | 0 | -0.040 | -0.006 | 25.558 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 351 | PRO | 0 | -0.059 | -0.027 | 29.786 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 352 | TYR | 0 | -0.010 | -0.004 | 27.851 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 353 | VAL | 0 | 0.014 | -0.004 | 29.484 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 354 | MET | 0 | -0.026 | 0.019 | 25.015 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 355 | ASP | -1 | -0.807 | -0.892 | 29.761 | -0.825 | -0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 356 | ALA | 0 | -0.039 | -0.009 | 33.172 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 357 | GLY | 0 | -0.021 | -0.013 | 34.915 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 358 | GLN | 0 | -0.063 | -0.023 | 32.856 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 359 | GLU | -1 | -0.953 | -0.979 | 31.791 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 360 | GLY | 0 | -0.024 | -0.020 | 27.710 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 361 | SER | 0 | 0.002 | 0.001 | 26.267 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 362 | PHE | 0 | -0.031 | -0.028 | 20.279 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 363 | PRO | 0 | 0.036 | 0.032 | 24.652 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 364 | PRO | 0 | 0.001 | 0.012 | 27.073 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 365 | PHE | 0 | 0.006 | 0.000 | 28.655 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 366 | PRO | 0 | 0.000 | -0.030 | 24.161 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 367 | ASN | 0 | -0.026 | -0.014 | 23.431 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 368 | ASP | -1 | -0.865 | -0.922 | 24.699 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 369 | VAL | 0 | -0.048 | -0.028 | 21.078 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 370 | PHE | 0 | 0.006 | 0.001 | 20.446 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 371 | MET | 0 | -0.014 | -0.012 | 22.146 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 372 | VAL | 0 | -0.018 | 0.002 | 19.164 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 373 | PRO | 0 | 0.039 | 0.055 | 22.627 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 374 | GLN | 0 | 0.028 | 0.005 | 24.878 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 375 | TYR | 0 | -0.020 | -0.022 | 25.691 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 376 | GLY | 0 | 0.021 | 0.002 | 27.474 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 377 | TYR | 0 | -0.015 | 0.016 | 30.354 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 378 | CYS | 0 | 0.009 | -0.007 | 33.725 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 379 | GLY | 0 | 0.014 | 0.008 | 37.238 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 380 | VAL | 0 | -0.007 | -0.002 | 39.726 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 381 | VAL | 0 | 0.014 | 0.030 | 43.301 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 382 | THR | 0 | 0.028 | 0.020 | 45.825 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 383 | GLY | 0 | 0.028 | 0.009 | 49.236 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 384 | LYS | 1 | 0.916 | 0.954 | 50.382 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 385 | ASN | 0 | -0.001 | 0.010 | 50.334 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 386 | GLN | 0 | 0.070 | 0.039 | 44.508 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 387 | ASN | 0 | -0.044 | -0.014 | 45.279 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 388 | GLN | 0 | 0.040 | 0.029 | 41.664 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 389 | THR | 0 | -0.004 | -0.004 | 44.986 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 390 | ASP | -1 | -0.863 | -0.936 | 44.231 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 391 | ARG | 1 | 0.917 | 0.957 | 43.555 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 392 | ASN | 0 | -0.088 | -0.043 | 40.729 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 393 | ALA | 0 | 0.054 | 0.038 | 36.088 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 394 | PHE | 0 | -0.039 | -0.027 | 31.013 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 395 | TYR | 0 | 0.027 | 0.008 | 29.677 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 396 | CYS | 0 | -0.036 | -0.003 | 27.346 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 397 | LEU | 0 | 0.057 | 0.006 | 23.601 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 398 | GLU | -1 | -0.779 | -0.862 | 21.816 | -1.918 | -1.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 399 | TYR | 0 | -0.057 | -0.018 | 22.967 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 400 | PHE | 0 | 0.030 | 0.022 | 22.234 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 401 | PRO | 0 | -0.023 | -0.014 | 19.410 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 402 | SER | 0 | 0.000 | 0.002 | 16.558 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 403 | GLN | 0 | -0.032 | -0.008 | 8.312 | 0.933 | 0.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 404 | MET | 0 | -0.035 | -0.016 | 11.436 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 405 | LEU | 0 | -0.041 | -0.008 | 7.963 | -1.409 | -1.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 406 | ARG | 1 | 0.904 | 0.944 | 6.364 | 7.995 | 7.995 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 407 | THR | 0 | 0.050 | 0.008 | 6.645 | -2.731 | -2.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 411 | PHE | 0 | 0.031 | 0.021 | 7.210 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 412 | GLU | -1 | -0.831 | -0.926 | 10.647 | -2.307 | -2.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 413 | VAL | 0 | 0.000 | 0.016 | 12.889 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 414 | SER | 0 | -0.016 | -0.028 | 16.520 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 415 | TYR | 0 | -0.009 | -0.037 | 19.375 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 416 | GLN | 0 | -0.004 | -0.010 | 23.126 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 417 | PHE | 0 | 0.026 | 0.013 | 26.573 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 418 | GLU | -1 | -0.791 | -0.884 | 29.718 | -0.688 | -0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 419 | LYS | 1 | 0.913 | 0.941 | 32.737 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 420 | VAL | 0 | 0.059 | 0.047 | 35.134 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 421 | PRO | 0 | -0.030 | -0.025 | 37.336 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 422 | PHE | 0 | -0.023 | -0.020 | 37.650 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 423 | HIS | 0 | -0.007 | -0.001 | 39.311 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 424 | SER | 0 | -0.027 | -0.020 | 40.993 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 425 | MET | 0 | -0.015 | 0.018 | 39.149 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 426 | TYR | 0 | -0.045 | -0.023 | 43.695 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 427 | ALA | 0 | 0.053 | 0.031 | 47.509 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 428 | HIS | 0 | -0.011 | -0.023 | 50.700 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 429 | SER | 0 | -0.021 | -0.020 | 53.833 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 430 | GLN | 0 | -0.027 | -0.017 | 56.598 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 431 | SER | 0 | 0.050 | 0.022 | 58.015 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 432 | LEU | 0 | 0.034 | 0.017 | 57.937 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 433 | ASP | -1 | -0.863 | -0.934 | 60.631 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 434 | ARG | 1 | 0.827 | 0.882 | 63.348 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 435 | MET | 0 | 0.002 | 0.028 | 59.101 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 436 | MET | 0 | -0.072 | -0.011 | 63.278 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 437 | ASN | 0 | 0.039 | 0.006 | 66.903 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 438 | PRO | 0 | 0.031 | 0.016 | 68.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 439 | LEU | 0 | 0.001 | -0.001 | 71.170 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 440 | LEU | 0 | -0.022 | 0.000 | 72.069 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 441 | ASP | -1 | -0.762 | -0.836 | 74.285 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 442 | GLN | 0 | -0.009 | 0.004 | 70.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 443 | TYR | 0 | 0.002 | -0.010 | 72.511 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 444 | LEU | 0 | -0.019 | -0.005 | 73.137 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 445 | TRP | 0 | 0.027 | 0.011 | 77.496 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 446 | HIS | 0 | -0.082 | -0.053 | 78.089 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 447 | LEU | 0 | -0.015 | 0.004 | 80.085 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 448 | GLN | 0 | 0.001 | 0.003 | 81.024 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 449 | SER | 0 | 0.008 | -0.010 | 82.920 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 450 | THR | 0 | 0.028 | 0.011 | 84.840 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 451 | THR | 0 | 0.008 | -0.011 | 87.362 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 452 | THR | 0 | 0.007 | 0.018 | 89.171 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 453 | GLY | 0 | 0.026 | 0.011 | 90.478 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 454 | ASN | 0 | -0.012 | -0.016 | 87.208 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 455 | SER | 0 | 0.004 | 0.011 | 86.727 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 456 | LEU | 0 | 0.024 | 0.014 | 83.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 457 | ASN | 0 | -0.044 | -0.031 | 86.994 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 458 | GLN | 0 | 0.006 | 0.000 | 89.797 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 459 | GLY | 0 | 0.068 | 0.055 | 91.456 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 460 | THR | 0 | -0.040 | -0.020 | 93.897 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 461 | ALA | 0 | 0.021 | 0.024 | 92.288 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 462 | THR | 0 | -0.043 | -0.045 | 91.259 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 463 | THR | 0 | -0.034 | -0.005 | 87.805 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 464 | THR | 0 | 0.026 | 0.020 | 87.021 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 465 | TYR | 0 | 0.004 | -0.009 | 84.039 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 466 | GLY | 0 | 0.056 | 0.027 | 83.537 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 467 | LYS | 1 | 0.843 | 0.919 | 79.831 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 468 | ILE | 0 | -0.025 | -0.008 | 74.970 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 469 | THR | 0 | 0.007 | 0.002 | 77.474 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 470 | THR | 0 | 0.002 | -0.024 | 75.107 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 471 | GLY | 0 | -0.015 | -0.002 | 75.014 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 472 | ASP | -1 | -0.885 | -0.931 | 74.806 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 473 | PHE | 0 | -0.043 | -0.044 | 70.128 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 474 | ALA | 0 | -0.002 | 0.006 | 70.651 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 475 | TYR | 0 | 0.037 | 0.012 | 71.371 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 476 | TYR | 0 | -0.045 | -0.036 | 70.565 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 477 | ARG | 1 | 0.888 | 0.944 | 70.453 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 478 | LYS | 1 | 0.864 | 0.930 | 65.286 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 479 | ASN | 0 | -0.002 | -0.006 | 63.298 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 480 | TRP | 0 | -0.023 | 0.002 | 59.106 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 481 | LEU | 0 | -0.010 | -0.004 | 60.556 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 482 | PRO | 0 | 0.056 | 0.014 | 58.550 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 483 | GLY | 0 | 0.037 | 0.021 | 55.128 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 484 | ALA | 0 | 0.001 | -0.009 | 54.593 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 485 | CYS | 0 | -0.040 | -0.017 | 55.265 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 486 | ILE | 0 | -0.022 | -0.027 | 53.410 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 487 | LYS | 1 | 0.875 | 0.947 | 55.751 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 488 | GLN | 0 | -0.051 | -0.014 | 51.896 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 489 | GLN | 0 | -0.018 | -0.001 | 56.160 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 490 | LYS | 1 | 0.874 | 0.918 | 56.232 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 491 | PHE | 0 | -0.026 | 0.001 | 54.697 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 492 | SER | 0 | 0.008 | -0.016 | 57.610 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 493 | LYS | 1 | 0.869 | 0.937 | 52.467 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 494 | ASN | 0 | -0.041 | -0.011 | 56.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 495 | ALA | 0 | 0.051 | 0.012 | 59.065 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 496 | ASN | 0 | -0.028 | -0.034 | 60.328 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 497 | GLN | 0 | 0.012 | 0.027 | 62.524 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 498 | ASN | 0 | -0.006 | 0.013 | 59.012 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 499 | TYR | 0 | 0.030 | 0.016 | 62.338 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 500 | LYS | 1 | 0.947 | 0.964 | 61.964 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 501 | ILE | 0 | 0.014 | 0.023 | 58.435 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 502 | PRO | 0 | -0.005 | 0.013 | 58.560 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 503 | ALA | 0 | 0.053 | 0.007 | 52.998 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 504 | SER | 0 | -0.054 | -0.030 | 53.993 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 505 | GLY | 0 | 0.059 | 0.023 | 55.941 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 506 | GLY | 0 | -0.021 | -0.008 | 58.661 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 507 | ASP | -1 | -0.854 | -0.910 | 61.298 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 508 | ALA | 0 | -0.010 | -0.017 | 56.371 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 509 | LEU | 0 | 0.071 | 0.030 | 52.963 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 510 | LEU | 0 | 0.003 | 0.004 | 50.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 511 | LYS | 1 | 0.766 | 0.881 | 54.246 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 512 | TYR | 0 | -0.002 | -0.015 | 57.782 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 513 | ASP | -1 | -0.743 | -0.859 | 52.784 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 514 | THR | 0 | -0.029 | -0.025 | 54.697 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 515 | HIS | 1 | 0.816 | 0.918 | 52.510 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 516 | THR | 0 | 0.037 | 0.026 | 50.155 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 517 | THR | 0 | -0.006 | -0.028 | 52.640 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 518 | LEU | 0 | 0.034 | 0.025 | 47.258 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 519 | ASN | 0 | -0.011 | -0.009 | 50.428 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 520 | GLY | 0 | 0.050 | 0.024 | 52.475 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 521 | ARG | 1 | 0.840 | 0.926 | 47.180 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 522 | TRP | 0 | -0.029 | -0.019 | 51.739 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 523 | SER | 0 | 0.023 | 0.010 | 46.565 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 524 | ASN | 0 | 0.027 | -0.006 | 48.362 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 525 | MET | 0 | -0.050 | -0.011 | 48.172 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 526 | ALA | 0 | 0.001 | 0.024 | 46.756 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 527 | PRO | 0 | -0.017 | -0.011 | 43.777 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 528 | GLY | 0 | 0.021 | 0.001 | 46.741 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 529 | PRO | 0 | 0.020 | -0.001 | 47.751 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 530 | PRO | 0 | -0.013 | 0.001 | 47.774 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 531 | MET | 0 | -0.027 | 0.009 | 49.584 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 532 | ALA | 0 | 0.032 | 0.048 | 51.876 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 533 | THR | 0 | -0.039 | -0.045 | 50.800 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 534 | ALA | 0 | -0.059 | -0.021 | 54.150 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 535 | GLY | 0 | 0.107 | 0.037 | 53.202 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 536 | ALA | 0 | -0.046 | -0.020 | 49.434 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 537 | GLY | 0 | -0.055 | -0.039 | 51.309 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 538 | ASP | -1 | -0.837 | -0.890 | 54.026 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 539 | SER | 0 | -0.019 | -0.022 | 55.915 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 540 | ASP | -1 | -0.869 | -0.931 | 57.487 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 541 | PHE | 0 | -0.015 | -0.006 | 51.919 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 542 | SER | 0 | 0.014 | -0.024 | 52.653 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 543 | ASN | 0 | -0.004 | -0.007 | 49.967 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 544 | SER | 0 | 0.019 | 0.007 | 48.934 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 545 | GLN | 0 | -0.028 | -0.003 | 48.294 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 546 | LEU | 0 | 0.013 | 0.011 | 41.316 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 547 | ILE | 0 | -0.013 | -0.011 | 44.124 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 548 | PHE | 0 | 0.005 | 0.012 | 38.370 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 549 | ALA | 0 | 0.009 | 0.003 | 40.655 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 550 | GLY | 0 | 0.020 | 0.016 | 40.487 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 551 | PRO | 0 | -0.004 | -0.011 | 39.329 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 552 | ASN | 0 | -0.039 | -0.021 | 40.879 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 553 | PRO | 0 | -0.036 | 0.003 | 42.899 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 554 | SER | 0 | 0.039 | 0.017 | 42.931 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 555 | GLY | 0 | 0.006 | -0.006 | 42.370 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 556 | ASN | 0 | -0.008 | -0.004 | 39.299 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 557 | THR | 0 | -0.001 | -0.006 | 43.194 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 558 | THR | 0 | 0.003 | 0.004 | 46.982 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 559 | THR | 0 | 0.003 | 0.002 | 49.400 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 560 | SER | 0 | -0.013 | 0.001 | 51.574 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 561 | SER | 0 | 0.063 | 0.019 | 50.495 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 562 | ASN | 0 | 0.023 | 0.000 | 49.963 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 563 | ASN | 0 | -0.039 | -0.018 | 46.527 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 564 | LEU | 0 | -0.017 | -0.005 | 45.304 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 565 | LEU | 0 | -0.049 | -0.016 | 41.201 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 566 | PHE | 0 | 0.006 | -0.009 | 44.868 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 567 | THR | 0 | -0.021 | -0.004 | 44.494 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 568 | SER | 0 | -0.078 | -0.046 | 46.855 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 569 | GLU | -1 | -0.717 | -0.845 | 46.201 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 570 | GLU | -1 | -0.815 | -0.903 | 49.935 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 571 | GLU | -1 | -0.880 | -0.948 | 49.513 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 572 | ILE | 0 | -0.071 | -0.041 | 49.621 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 573 | ALA | 0 | 0.026 | 0.005 | 52.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 574 | THR | 0 | -0.047 | -0.004 | 54.842 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 575 | THR | 0 | -0.019 | -0.022 | 54.149 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 576 | ASN | 0 | -0.002 | -0.003 | 51.360 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 577 | PRO | 0 | 0.040 | 0.031 | 55.827 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 578 | ARG | 1 | 0.910 | 0.966 | 56.460 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 579 | ASP | -1 | -0.716 | -0.831 | 54.045 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 580 | THR | 0 | -0.044 | -0.036 | 55.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 581 | ASP | -1 | -0.956 | -0.960 | 58.680 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 582 | MET | 0 | -0.020 | -0.001 | 61.843 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 583 | PHE | 0 | -0.030 | -0.021 | 59.653 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 584 | GLY | 0 | 0.023 | 0.011 | 61.857 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 585 | GLN | 0 | -0.019 | -0.019 | 65.633 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 586 | ILE | 0 | -0.038 | -0.008 | 68.459 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 587 | ALA | 0 | 0.009 | 0.002 | 70.760 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 588 | ASP | -1 | -0.818 | -0.906 | 72.997 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 589 | ASN | 0 | -0.061 | -0.039 | 75.181 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 590 | ASN | 0 | 0.012 | 0.014 | 78.684 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 591 | GLN | 0 | 0.007 | 0.014 | 81.036 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 592 | ASN | 0 | 0.000 | -0.012 | 83.524 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 593 | ALA | 0 | 0.012 | 0.000 | 87.311 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 594 | THR | 0 | -0.037 | -0.011 | 90.095 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 595 | THR | 0 | -0.061 | -0.033 | 84.039 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 596 | ALA | 0 | 0.058 | 0.031 | 84.066 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 597 | PRO | 0 | 0.002 | -0.003 | 79.629 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 598 | HIS | 0 | -0.087 | -0.055 | 75.403 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 599 | ILE | 0 | -0.019 | -0.014 | 73.391 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 600 | ALA | 0 | 0.044 | 0.047 | 70.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 601 | ASN | 0 | 0.027 | 0.008 | 66.382 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 602 | LEU | 0 | -0.028 | -0.008 | 63.997 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 603 | ASP | -1 | -0.839 | -0.936 | 62.277 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 604 | ALA | 0 | -0.043 | -0.035 | 58.979 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 605 | MET | 0 | -0.037 | -0.001 | 59.152 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 606 | GLY | 0 | 0.023 | 0.010 | 57.098 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 607 | ILE | 0 | 0.003 | -0.023 | 52.618 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 608 | VAL | 0 | 0.009 | 0.013 | 57.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 609 | PRO | 0 | -0.009 | -0.026 | 58.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 610 | GLY | 0 | 0.051 | 0.029 | 58.964 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 611 | MET | 0 | -0.040 | 0.017 | 56.905 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 612 | VAL | 0 | -0.034 | -0.013 | 54.643 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 613 | TRP | 0 | 0.008 | -0.005 | 48.803 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 614 | GLN | 0 | -0.016 | 0.013 | 47.208 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 615 | ASN | 0 | 0.010 | -0.005 | 44.426 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 616 | ARG | 1 | 0.858 | 0.932 | 43.399 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 617 | ASP | -1 | -0.754 | -0.834 | 43.073 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 618 | ILE | 0 | -0.050 | -0.020 | 37.128 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 619 | TYR | 0 | 0.021 | -0.030 | 38.565 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 620 | TYR | 0 | -0.070 | -0.037 | 32.220 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 621 | GLN | 0 | 0.009 | -0.020 | 34.634 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 622 | GLY | 0 | -0.008 | 0.001 | 36.002 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 623 | PRO | 0 | -0.017 | -0.014 | 33.763 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 624 | ILE | 0 | -0.037 | -0.004 | 29.350 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 625 | TRP | 0 | -0.008 | -0.035 | 26.541 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 626 | ALA | 0 | 0.029 | 0.010 | 33.653 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 627 | LYS | 1 | 0.901 | 0.965 | 31.698 | 0.958 | 0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 628 | VAL | 0 | -0.025 | -0.018 | 34.787 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 629 | PRO | 0 | -0.012 | -0.012 | 37.234 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 630 | HIS | 0 | -0.017 | -0.009 | 37.008 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 631 | THR | 0 | -0.055 | -0.044 | 39.088 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 632 | ASP | -1 | -0.900 | -0.949 | 42.884 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 633 | GLY | 0 | -0.002 | 0.007 | 45.464 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 634 | HIS | 0 | -0.025 | -0.010 | 42.579 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 635 | PHE | 0 | 0.034 | 0.002 | 46.058 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 636 | HIS | 0 | -0.006 | 0.011 | 46.117 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 637 | PRO | 0 | 0.020 | 0.019 | 41.019 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 638 | SER | 0 | -0.006 | -0.011 | 41.081 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 639 | PRO | 0 | 0.008 | 0.004 | 37.744 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 640 | LEU | 0 | 0.019 | 0.010 | 40.658 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 641 | MET | 0 | -0.035 | -0.021 | 37.843 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 642 | GLY | 0 | 0.024 | 0.024 | 40.406 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 643 | GLY | 0 | 0.023 | 0.013 | 36.703 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 644 | PHE | 0 | -0.058 | -0.060 | 34.095 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 645 | GLY | 0 | 0.032 | 0.020 | 35.805 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 646 | LEU | 0 | -0.050 | -0.019 | 31.182 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 647 | LYS | 1 | 0.920 | 0.977 | 34.632 | 0.687 | 0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 648 | HIS | 0 | -0.061 | -0.033 | 29.984 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 649 | PRO | 0 | 0.031 | 0.045 | 29.793 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 650 | PRO | 0 | 0.023 | 0.023 | 25.067 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 651 | PRO | 0 | 0.016 | 0.029 | 21.888 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 652 | GLN | 0 | 0.028 | 0.014 | 23.369 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 653 | ILE | 0 | -0.015 | -0.008 | 17.260 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 654 | PHE | 0 | 0.032 | 0.009 | 20.104 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 655 | ILE | 0 | -0.008 | -0.012 | 14.688 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 656 | LYS | 1 | 0.900 | 0.958 | 17.457 | 2.400 | 2.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 657 | ASN | 0 | 0.010 | 0.019 | 16.963 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 658 | THR | 0 | 0.010 | -0.019 | 14.958 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 659 | PRO | 0 | -0.038 | -0.015 | 17.846 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 660 | VAL | 0 | 0.021 | 0.018 | 17.877 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 661 | PRO | 0 | -0.035 | -0.021 | 20.846 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 662 | ALA | 0 | 0.016 | 0.016 | 23.855 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 663 | ASN | 0 | -0.003 | -0.013 | 26.409 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 664 | PRO | 0 | -0.002 | 0.011 | 27.381 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 665 | ASN | 0 | 0.013 | 0.006 | 30.295 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 666 | THR | 0 | 0.004 | 0.002 | 32.896 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 667 | THR | 0 | -0.037 | -0.031 | 34.367 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 668 | PHE | 0 | 0.004 | 0.009 | 32.612 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 669 | SER | 0 | 0.027 | 0.001 | 34.415 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 670 | ALA | 0 | 0.021 | 0.016 | 34.076 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 671 | ALA | 0 | -0.036 | -0.005 | 34.867 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 672 | ARG | 1 | 0.929 | 0.964 | 30.353 | 0.954 | 0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 673 | ILE | 0 | 0.019 | 0.004 | 26.958 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 674 | ASN | 0 | 0.003 | -0.009 | 29.617 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 675 | SER | 0 | 0.006 | 0.017 | 29.427 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 676 | PHE | 0 | 0.032 | 0.000 | 24.290 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 677 | LEU | 0 | 0.035 | 0.026 | 20.952 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 678 | THR | 0 | -0.029 | -0.005 | 23.161 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 679 | GLN | 0 | 0.036 | 0.026 | 18.005 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 680 | TYR | 0 | -0.018 | 0.008 | 19.481 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 681 | SER | 0 | 0.011 | -0.010 | 14.513 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 682 | THR | 0 | -0.007 | -0.006 | 14.848 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 683 | GLY | 0 | 0.063 | 0.035 | 12.949 | -0.620 | -0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 684 | GLN | 0 | 0.007 | -0.003 | 12.760 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 685 | VAL | 0 | -0.015 | 0.003 | 13.567 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 686 | ALA | 0 | 0.024 | 0.015 | 15.731 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 687 | VAL | 0 | -0.007 | 0.003 | 17.250 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 688 | GLN | 0 | -0.012 | -0.003 | 19.711 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 689 | ILE | 0 | -0.009 | -0.010 | 21.730 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 690 | ASP | -1 | -0.790 | -0.826 | 25.204 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 691 | TRP | 0 | 0.013 | -0.028 | 27.500 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 692 | GLU | -1 | -0.785 | -0.859 | 31.235 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 693 | ILE | 0 | -0.030 | -0.023 | 34.377 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 694 | GLN | 0 | -0.046 | -0.016 | 37.374 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 695 | LYS | 1 | 1.024 | 1.011 | 41.072 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 696 | GLU | -1 | -0.819 | -0.887 | 42.470 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 697 | HIS | 1 | 0.845 | 0.908 | 45.887 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 698 | SER | 0 | -0.015 | -0.013 | 48.818 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 699 | LYS | 1 | 0.887 | 0.931 | 52.313 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 700 | ARG | 1 | 0.838 | 0.929 | 53.941 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 701 | TRP | 0 | 0.010 | 0.012 | 55.918 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 702 | ASN | 0 | 0.008 | 0.004 | 57.754 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 703 | PRO | 0 | 0.055 | 0.015 | 53.912 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 704 | GLU | -1 | -0.735 | -0.855 | 50.325 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 705 | VAL | 0 | -0.008 | 0.014 | 49.850 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 706 | GLN | 0 | -0.045 | -0.031 | 46.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 707 | PHE | 0 | 0.051 | 0.034 | 40.471 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 708 | THR | 0 | 0.000 | -0.017 | 44.627 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 709 | SER | 0 | 0.010 | 0.016 | 43.076 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 710 | ASN | 0 | -0.008 | -0.015 | 45.497 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 711 | TYR | 0 | 0.026 | 0.006 | 42.975 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 712 | GLY | 0 | 0.032 | 0.032 | 48.632 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 713 | THR | 0 | -0.014 | -0.005 | 48.876 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 714 | GLN | 0 | -0.044 | -0.027 | 46.318 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 715 | ASN | 0 | -0.038 | -0.012 | 46.913 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 716 | SER | 0 | 0.073 | 0.034 | 41.178 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 717 | MET | 0 | -0.018 | -0.008 | 38.345 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 718 | LEU | 0 | 0.017 | -0.004 | 40.615 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 719 | TRP | 0 | -0.042 | -0.034 | 36.570 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 720 | ALA | 0 | 0.000 | 0.017 | 35.497 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 721 | PRO | 0 | -0.017 | -0.020 | 32.809 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 722 | ASP | -1 | -0.810 | -0.881 | 35.646 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 723 | ASN | 0 | -0.024 | -0.032 | 37.466 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 724 | ALA | 0 | -0.053 | -0.017 | 37.647 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 725 | GLY | 0 | -0.007 | 0.011 | 33.721 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 726 | ASN | 0 | -0.058 | -0.039 | 33.095 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 727 | TYR | 0 | 0.010 | 0.015 | 32.308 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 728 | HIS | 0 | -0.019 | -0.028 | 34.325 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 729 | GLU | -1 | -0.805 | -0.908 | 34.312 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 730 | LEU | 0 | 0.038 | 0.005 | 38.279 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 731 | ARG | 1 | 0.870 | 0.926 | 41.380 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 732 | ALA | 0 | 0.074 | 0.058 | 41.055 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 733 | ILE | 0 | -0.060 | -0.025 | 38.780 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 734 | GLY | 0 | 0.061 | 0.035 | 40.511 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 735 | SER | 0 | -0.024 | -0.080 | 40.490 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 736 | ARG | 1 | 0.804 | 0.895 | 42.276 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 737 | PHE | 0 | -0.002 | 0.008 | 43.586 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 738 | LEU | 0 | -0.008 | 0.010 | 45.015 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 739 | THR | 0 | -0.058 | -0.047 | 48.483 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 740 | HIS | 1 | 0.825 | 0.920 | 50.128 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 741 | HIS | 0 | -0.057 | -0.032 | 52.203 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 742 | LEU | -1 | -0.848 | -0.910 | 54.352 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |