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: 9QRY2
Calculation Name: 6V1T-X-Other547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 6V1T
Chain ID: X
UniProt ID: B4Y886
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 | -9706743.180368 |
|---|---|
| FMO2-HF: Nuclear repulsion | 9501385.98639 |
| FMO2-HF: Total energy | -205357.193977 |
| FMO2-MP2: Total energy | -205957.238635 |
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:218:GLY)
Summations of interaction energy for
fragment #1(A:218:GLY)
| 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. |
| -80.048 | -74.857 | 1.825 | -3.572 | -3.443 | -0.039 |
Interaction energy analysis for fragmet #1(A:218:GLY)
| 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 | 220 | ASP | -1 | -0.818 | -0.898 | 2.760 | -74.256 | -69.118 | 1.826 | -3.561 | -3.403 | -0.039 |
| 4 | A | 221 | GLY | 0 | -0.016 | -0.014 | 4.799 | 7.773 | 7.826 | -0.001 | -0.011 | -0.040 | 0.000 |
| 5 | A | 222 | VAL | 0 | 0.006 | -0.017 | 6.786 | 1.163 | 1.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 223 | GLY | 0 | -0.022 | 0.002 | 9.564 | 2.174 | 2.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 224 | SER | 0 | -0.010 | -0.011 | 8.873 | 1.879 | 1.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 225 | SER | 0 | -0.009 | 0.015 | 10.793 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 226 | SER | 0 | 0.011 | 0.008 | 8.658 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 227 | GLY | 0 | 0.000 | -0.013 | 9.798 | -1.044 | -1.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 228 | ASN | 0 | 0.007 | 0.008 | 12.974 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 229 | TRP | 0 | 0.007 | -0.003 | 16.549 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 230 | HIS | 0 | 0.006 | 0.013 | 18.173 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 231 | CYS | 0 | -0.082 | -0.023 | 21.800 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 232 | ASP | -1 | -0.830 | -0.908 | 24.127 | -12.595 | -12.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 233 | SER | 0 | 0.000 | -0.025 | 27.119 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 234 | THR | 0 | -0.028 | -0.012 | 28.363 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 235 | TRP | 0 | -0.037 | -0.024 | 30.754 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 236 | LEU | 0 | -0.012 | -0.012 | 30.112 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 237 | GLY | 0 | 0.007 | 0.000 | 34.046 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 238 | ASP | -1 | -0.847 | -0.927 | 35.855 | -8.865 | -8.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 239 | ARG | 1 | 0.864 | 0.936 | 31.029 | 9.863 | 9.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 240 | VAL | 0 | -0.006 | -0.001 | 32.281 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 241 | ILE | 0 | 0.012 | 0.013 | 25.786 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 242 | THR | 0 | 0.002 | -0.002 | 28.632 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 243 | THR | 0 | -0.006 | 0.008 | 22.789 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 244 | SER | 0 | 0.036 | 0.020 | 24.455 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 245 | THR | 0 | -0.022 | -0.015 | 20.533 | -0.939 | -0.939 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 246 | ARG | 1 | 0.815 | 0.912 | 22.551 | 11.825 | 11.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 247 | THR | 0 | 0.000 | -0.015 | 21.843 | -0.569 | -0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 248 | TRP | 0 | -0.020 | 0.000 | 17.060 | 0.760 | 0.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 249 | ALA | 0 | 0.019 | -0.008 | 22.316 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 250 | LEU | 0 | -0.012 | 0.006 | 21.909 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 251 | PRO | 0 | 0.045 | 0.019 | 23.792 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 252 | THR | 0 | 0.000 | -0.002 | 26.231 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 253 | TYR | 0 | 0.033 | -0.003 | 27.148 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 254 | ASN | 0 | 0.002 | -0.019 | 29.705 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 255 | ASN | 0 | -0.042 | -0.013 | 30.777 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 256 | HIS | 0 | 0.069 | 0.026 | 24.613 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 257 | LEU | 0 | -0.056 | -0.021 | 29.418 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 258 | TYR | 0 | -0.001 | -0.037 | 28.215 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 259 | LYS | 1 | 0.866 | 0.933 | 33.834 | 8.856 | 8.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 260 | GLN | 0 | 0.022 | 0.012 | 37.370 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 261 | ILE | 0 | -0.048 | -0.017 | 38.571 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 262 | SER | 0 | -0.019 | -0.018 | 41.766 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 263 | ASN | 0 | -0.006 | 0.014 | 45.222 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 264 | GLY | 0 | 0.036 | 0.008 | 48.136 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 265 | THR | 0 | -0.011 | -0.016 | 51.690 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 266 | SER | 0 | -0.035 | 0.001 | 54.820 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 267 | GLY | 0 | 0.033 | 0.024 | 54.603 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 268 | GLY | 0 | 0.002 | -0.012 | 55.594 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 269 | SER | 0 | -0.060 | -0.021 | 52.447 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 270 | THR | 0 | 0.024 | 0.014 | 54.398 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 271 | ASN | 0 | 0.049 | 0.004 | 53.939 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 272 | ASP | -1 | -0.805 | -0.900 | 52.870 | -5.919 | -5.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 273 | ASN | 0 | -0.034 | -0.010 | 49.683 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 274 | THR | 0 | -0.067 | -0.030 | 49.117 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 275 | TYR | 0 | 0.009 | -0.004 | 42.943 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 276 | PHE | 0 | 0.013 | -0.008 | 41.876 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 277 | GLY | 0 | 0.043 | 0.024 | 40.137 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 278 | TYR | 0 | 0.006 | 0.005 | 35.741 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 279 | SER | 0 | -0.003 | 0.017 | 34.889 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 280 | THR | 0 | -0.001 | -0.023 | 30.019 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 281 | PRO | 0 | -0.020 | -0.002 | 27.824 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 282 | TRP | 0 | 0.019 | -0.007 | 21.227 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 283 | GLY | 0 | 0.035 | 0.025 | 25.159 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 284 | TYR | 0 | -0.031 | -0.019 | 25.097 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 285 | PHE | 0 | 0.017 | 0.004 | 20.040 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 286 | ASP | -1 | -0.805 | -0.925 | 25.385 | -9.956 | -9.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 287 | PHE | 0 | 0.032 | 0.007 | 24.490 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 288 | ASN | 0 | 0.024 | 0.016 | 28.599 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 289 | ARG | 1 | 0.918 | 0.948 | 31.704 | 9.027 | 9.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 290 | PHE | 0 | 0.052 | 0.023 | 32.722 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 291 | HIS | 0 | -0.009 | -0.009 | 33.283 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 292 | CYS | 0 | -0.110 | -0.040 | 29.035 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 293 | HIS | 0 | -0.024 | -0.024 | 26.915 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 294 | PHE | 0 | -0.004 | 0.001 | 30.321 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 295 | SER | 0 | 0.039 | 0.017 | 33.475 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 296 | PRO | 0 | 0.060 | 0.008 | 34.766 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 297 | ARG | 1 | 0.895 | 0.947 | 37.883 | 7.869 | 7.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 298 | ASP | -1 | -0.769 | -0.863 | 33.740 | -9.185 | -9.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 299 | TRP | 0 | 0.052 | 0.019 | 36.930 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 300 | GLN | 0 | -0.021 | -0.011 | 38.829 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 301 | ARG | 1 | 0.863 | 0.920 | 36.575 | 8.753 | 8.753 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 302 | LEU | 0 | -0.037 | 0.000 | 37.236 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 303 | ILE | 0 | -0.011 | -0.003 | 40.210 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 304 | ASN | 0 | -0.010 | 0.002 | 43.607 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 305 | ASN | 0 | -0.054 | -0.024 | 42.884 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 306 | ASN | 0 | 0.005 | 0.000 | 40.755 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 307 | TRP | 0 | 0.044 | 0.022 | 43.929 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 308 | GLY | 0 | 0.056 | 0.019 | 42.862 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 309 | PHE | 0 | -0.033 | -0.004 | 37.369 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 310 | ARG | 1 | 0.783 | 0.898 | 35.820 | 8.832 | 8.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 311 | PRO | 0 | 0.013 | 0.031 | 31.230 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 312 | LYS | 1 | 0.848 | 0.930 | 30.465 | 9.684 | 9.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 313 | ARG | 1 | 0.820 | 0.887 | 22.569 | 13.109 | 13.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 314 | LEU | 0 | -0.022 | 0.008 | 22.594 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 315 | ASN | 0 | -0.036 | -0.028 | 17.750 | -0.806 | -0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 316 | PHE | 0 | 0.029 | 0.020 | 18.820 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 317 | LYS | 1 | 0.954 | 0.969 | 14.854 | 18.233 | 18.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 318 | LEU | 0 | -0.012 | 0.001 | 14.781 | 1.028 | 1.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 319 | PHE | 0 | -0.003 | -0.006 | 12.342 | -2.166 | -2.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 320 | ASN | 0 | 0.001 | -0.014 | 12.322 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 321 | ILE | 0 | 0.019 | 0.031 | 12.667 | 1.604 | 1.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 322 | GLN | 0 | -0.017 | -0.002 | 13.631 | -1.306 | -1.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 323 | VAL | 0 | 0.011 | -0.001 | 15.929 | 1.004 | 1.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 324 | LYS | 1 | 0.886 | 0.938 | 18.367 | 13.954 | 13.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 325 | GLU | -1 | -0.844 | -0.907 | 21.826 | -13.328 | -13.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 326 | VAL | 0 | -0.066 | -0.040 | 24.481 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 327 | THR | 0 | 0.023 | 0.009 | 28.137 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 328 | GLN | 0 | 0.021 | -0.004 | 30.960 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 329 | ASN | 0 | 0.056 | 0.062 | 34.744 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 330 | GLU | 0 | 0.015 | -0.003 | 37.084 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 331 | GLY | 0 | 0.027 | 0.012 | 39.062 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 332 | THR | 0 | -0.077 | -0.044 | 36.824 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 333 | LYS | 1 | 0.947 | 0.970 | 31.577 | 9.467 | 9.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 334 | THR | 0 | -0.011 | -0.002 | 30.091 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 335 | ILE | 0 | -0.011 | -0.020 | 25.161 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 336 | ALA | 0 | 0.025 | 0.030 | 23.574 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 337 | ASN | 0 | 0.027 | 0.009 | 18.485 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 338 | ASN | 0 | 0.028 | 0.027 | 18.556 | -0.853 | -0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 339 | LEU | 0 | -0.017 | -0.025 | 14.047 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 340 | THR | 0 | -0.027 | -0.020 | 13.767 | -1.146 | -1.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 341 | SER | 0 | 0.034 | 0.008 | 15.350 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 342 | THR | 0 | 0.008 | 0.013 | 12.784 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 343 | ILE | 0 | -0.043 | -0.009 | 14.855 | 1.492 | 1.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 344 | GLN | 0 | -0.021 | -0.006 | 15.396 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 345 | VAL | 0 | 0.029 | -0.002 | 15.946 | 0.877 | 0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 346 | PHE | 0 | 0.031 | 0.006 | 17.441 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 347 | THR | 0 | -0.004 | 0.012 | 19.654 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 348 | ASP | -1 | -0.798 | -0.914 | 21.721 | -11.559 | -11.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 349 | SER | 0 | -0.025 | -0.027 | 23.212 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 350 | GLU | -1 | -0.920 | -0.944 | 25.216 | -11.629 | -11.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 351 | TYR | 0 | -0.099 | -0.072 | 28.179 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 352 | GLN | 0 | -0.024 | -0.014 | 28.232 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 353 | LEU | 0 | -0.044 | -0.015 | 27.329 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 354 | PRO | 0 | -0.035 | -0.017 | 31.453 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 355 | TYR | 0 | 0.011 | 0.020 | 29.541 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 356 | VAL | 0 | 0.025 | 0.012 | 31.409 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 357 | LEU | 0 | 0.007 | 0.006 | 28.227 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 358 | GLY | 0 | 0.017 | -0.005 | 32.937 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 359 | SER | 0 | -0.082 | -0.031 | 36.017 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 360 | ALA | 0 | -0.026 | -0.022 | 37.941 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 361 | HIS | 0 | 0.011 | 0.024 | 35.002 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 362 | GLN | 0 | -0.001 | -0.007 | 35.724 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 363 | GLY | 0 | 0.014 | -0.003 | 31.872 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 364 | CYS | 0 | -0.061 | -0.015 | 29.975 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 365 | LEU | 0 | 0.002 | 0.003 | 24.571 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 366 | PRO | 0 | 0.027 | 0.023 | 28.482 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 367 | PRO | 0 | -0.011 | 0.021 | 30.758 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 368 | PHE | 0 | 0.024 | 0.010 | 32.382 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 369 | PRO | 0 | -0.004 | -0.025 | 28.054 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 370 | ALA | 0 | -0.028 | -0.005 | 27.850 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 371 | ASP | -1 | -0.882 | -0.934 | 29.858 | -9.468 | -9.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 372 | VAL | 0 | -0.041 | -0.025 | 25.602 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 373 | PHE | 0 | 0.004 | -0.008 | 24.297 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 374 | MET | 0 | -0.021 | -0.008 | 26.433 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 375 | ILE | 0 | -0.008 | 0.006 | 22.335 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 376 | PRO | 0 | 0.021 | 0.040 | 26.924 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 377 | GLN | 0 | -0.013 | -0.021 | 28.619 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 378 | TYR | 0 | -0.022 | -0.031 | 28.715 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 379 | GLY | 0 | 0.004 | -0.005 | 30.630 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 380 | TYR | 0 | -0.034 | 0.010 | 33.218 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 381 | LEU | 0 | 0.038 | 0.015 | 36.323 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 382 | THR | 0 | -0.057 | -0.042 | 39.493 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 383 | LEU | 0 | 0.005 | 0.002 | 41.780 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 384 | ASN | 0 | -0.017 | -0.006 | 45.315 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 385 | ASN | 0 | -0.017 | -0.008 | 47.854 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 386 | GLY | 0 | 0.096 | 0.054 | 51.596 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 387 | SER | 0 | 0.005 | -0.005 | 48.898 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 388 | GLN | 0 | -0.017 | -0.001 | 47.909 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 389 | ALA | 0 | 0.046 | 0.029 | 45.250 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 390 | VAL | 0 | 0.008 | 0.009 | 47.028 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 391 | GLY | 0 | 0.027 | 0.009 | 46.491 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 392 | ARG | 1 | 0.941 | 0.970 | 44.713 | 6.536 | 6.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 393 | SER | 0 | -0.027 | -0.031 | 42.686 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 394 | SER | 0 | 0.005 | 0.011 | 37.684 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 395 | PHE | 0 | -0.038 | -0.017 | 33.941 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 396 | TYR | 0 | 0.029 | 0.015 | 31.829 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 397 | CYS | 0 | -0.047 | -0.018 | 29.809 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 398 | LEU | 0 | 0.028 | -0.004 | 26.119 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 399 | GLU | -1 | -0.774 | -0.871 | 24.129 | -12.166 | -12.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 400 | TYR | 0 | -0.055 | -0.014 | 24.327 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 401 | PHE | 0 | 0.024 | 0.015 | 23.577 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 402 | PRO | 0 | 0.007 | -0.005 | 19.501 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 403 | SER | 0 | -0.034 | -0.001 | 18.385 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 404 | GLN | 0 | 0.009 | 0.008 | 11.294 | -1.641 | -1.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 405 | MET | 0 | -0.035 | -0.024 | 13.342 | 1.313 | 1.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 406 | LEU | 0 | -0.007 | 0.008 | 10.686 | -2.117 | -2.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 407 | ARG | 0 | -0.017 | -0.028 | 9.442 | 3.047 | 3.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 408 | THR | 0 | -0.057 | -0.036 | 10.082 | -1.375 | -1.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 409 | GLY | 0 | 0.028 | 0.019 | 7.116 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 410 | ASN | 0 | -0.027 | -0.003 | 5.526 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 411 | ASN | 0 | -0.043 | -0.029 | 7.557 | 1.710 | 1.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 412 | PHE | 0 | 0.004 | 0.002 | 9.551 | -1.281 | -1.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 413 | GLU | -1 | -0.833 | -0.914 | 12.237 | -18.457 | -18.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 414 | PHE | 0 | 0.000 | 0.010 | 14.560 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 415 | SER | 0 | 0.009 | -0.001 | 17.680 | 0.790 | 0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 416 | TYR | 0 | -0.033 | -0.048 | 20.407 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 417 | GLN | 0 | -0.021 | -0.015 | 24.011 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 418 | PHE | 0 | 0.007 | 0.001 | 27.049 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 419 | GLU | -1 | -0.825 | -0.914 | 30.528 | -8.975 | -8.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 420 | ASP | -1 | -0.868 | -0.949 | 33.422 | -8.982 | -8.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 421 | VAL | 0 | -0.008 | 0.011 | 36.034 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 422 | PRO | 0 | -0.005 | -0.016 | 38.110 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 423 | PHE | 0 | -0.017 | -0.010 | 38.795 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 424 | HIS | 0 | 0.012 | 0.009 | 40.707 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 425 | SER | 0 | -0.036 | -0.015 | 42.428 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 426 | SER | 0 | 0.050 | 0.017 | 43.835 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 427 | TYR | 0 | -0.014 | -0.005 | 45.831 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 428 | ALA | 0 | 0.028 | 0.014 | 49.577 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 429 | HIS | 0 | -0.005 | -0.006 | 52.825 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 430 | SER | 0 | -0.021 | -0.031 | 55.791 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 431 | GLN | 0 | -0.025 | -0.010 | 58.777 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 432 | SER | 0 | 0.017 | -0.015 | 59.987 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 433 | LEU | 0 | 0.022 | 0.012 | 59.838 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 434 | ASP | -1 | -0.863 | -0.907 | 62.247 | -4.850 | -4.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 435 | ARG | 1 | 0.835 | 0.883 | 65.023 | 4.854 | 4.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 436 | LEU | 0 | 0.023 | 0.033 | 61.199 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 437 | MET | 0 | -0.064 | -0.010 | 65.365 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 438 | ASN | 0 | 0.030 | 0.000 | 68.954 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 439 | PRO | 0 | 0.010 | -0.002 | 70.307 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 440 | LEU | 0 | -0.014 | -0.014 | 73.232 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 441 | ILE | 0 | -0.066 | -0.026 | 75.136 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 442 | ASP | -1 | -0.854 | -0.929 | 76.019 | -4.096 | -4.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 443 | GLN | 0 | -0.039 | -0.015 | 72.226 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 444 | TYR | 0 | 0.014 | 0.002 | 73.620 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 445 | LEU | 0 | -0.015 | -0.003 | 74.246 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 446 | TYR | 0 | -0.006 | -0.012 | 78.502 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 447 | TYR | 0 | -0.003 | 0.002 | 78.809 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 448 | LEU | 0 | -0.007 | -0.009 | 80.686 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 449 | SER | 0 | -0.039 | -0.026 | 82.501 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 450 | ARG | 1 | 0.917 | 0.964 | 84.256 | 3.660 | 3.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 451 | THR | 0 | 0.031 | 0.019 | 86.275 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 452 | GLN | 0 | -0.004 | -0.001 | 88.804 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 453 | SER | 0 | 0.019 | -0.003 | 92.003 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 454 | THR | 0 | -0.011 | -0.015 | 92.517 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 455 | GLY | 0 | 0.000 | 0.002 | 94.462 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 456 | GLY | 0 | 0.027 | 0.017 | 97.225 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 457 | THR | 0 | -0.016 | -0.018 | 98.626 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 458 | GLN | 0 | 0.000 | 0.006 | 99.790 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 459 | GLY | 0 | 0.061 | 0.045 | 95.609 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 460 | THR | 0 | -0.046 | -0.022 | 95.148 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 461 | GLN | 0 | 0.029 | 0.009 | 92.370 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 462 | GLN | 0 | -0.002 | -0.013 | 92.462 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 463 | LEU | 0 | -0.019 | -0.003 | 87.258 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 464 | LEU | 0 | -0.015 | 0.004 | 89.184 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 465 | PHE | 0 | 0.057 | 0.017 | 83.725 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 466 | SER | 0 | -0.047 | -0.020 | 83.711 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 467 | GLN | 0 | 0.064 | 0.045 | 81.263 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 468 | ALA | 0 | 0.017 | 0.017 | 76.974 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 469 | GLY | 0 | 0.076 | 0.046 | 77.503 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 470 | PRO | 0 | 0.002 | -0.009 | 76.190 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 471 | ALA | 0 | -0.030 | -0.007 | 77.214 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 472 | ASN | 0 | -0.062 | -0.034 | 78.100 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 473 | MET | 0 | 0.065 | 0.035 | 72.630 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 474 | SER | 0 | -0.014 | -0.005 | 72.933 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 475 | ALA | 0 | 0.010 | -0.006 | 73.405 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 476 | GLN | 0 | -0.040 | -0.018 | 72.858 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 477 | ALA | 0 | 0.017 | 0.019 | 72.268 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 478 | LYS | 1 | 0.861 | 0.918 | 66.966 | 4.616 | 4.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 479 | ASN | 0 | -0.029 | -0.017 | 64.855 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 480 | TRP | 0 | 0.002 | 0.011 | 58.929 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 481 | LEU | 0 | -0.014 | -0.001 | 62.206 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 482 | PRO | 0 | 0.039 | 0.008 | 60.346 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 483 | GLY | 0 | 0.062 | 0.034 | 56.945 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 484 | PRO | 0 | -0.015 | -0.009 | 55.380 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 485 | CYS | 0 | -0.048 | -0.014 | 57.297 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 486 | TYR | 0 | 0.013 | -0.006 | 55.945 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 487 | ARG | 1 | 0.881 | 0.953 | 57.900 | 4.875 | 4.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 488 | GLN | 0 | -0.014 | 0.001 | 55.912 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 489 | GLN | 0 | 0.020 | 0.015 | 59.209 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 490 | ARG | 1 | 0.936 | 0.972 | 60.100 | 4.812 | 4.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 491 | VAL | 0 | 0.001 | 0.011 | 59.379 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 492 | SER | 0 | -0.011 | -0.015 | 61.252 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 493 | THR | 0 | 0.041 | 0.019 | 58.401 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 494 | THR | 0 | -0.046 | -0.016 | 61.132 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 495 | LEU | 0 | 0.056 | 0.014 | 61.432 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 496 | SER | 0 | 0.009 | -0.011 | 65.189 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 497 | GLN | 0 | 0.025 | 0.027 | 67.177 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 498 | ASN | 0 | -0.049 | -0.010 | 63.608 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 499 | ASN | 0 | 0.034 | 0.013 | 67.011 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 500 | ASN | 0 | 0.002 | 0.008 | 67.362 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 501 | SER | 0 | -0.007 | -0.008 | 67.162 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 502 | ASN | 0 | 0.028 | 0.005 | 60.392 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 503 | PHE | 0 | -0.012 | -0.010 | 62.327 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 504 | ALA | 0 | 0.010 | 0.018 | 58.068 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 505 | TRP | 0 | 0.068 | 0.028 | 53.392 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 506 | THR | 0 | -0.006 | -0.007 | 58.765 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 507 | GLY | 0 | 0.010 | 0.005 | 62.284 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 508 | ALA | 0 | -0.003 | 0.007 | 57.403 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 509 | THR | 0 | -0.027 | -0.028 | 57.488 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 510 | LYS | 1 | 0.873 | 0.937 | 55.783 | 5.326 | 5.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 511 | TYR | 0 | -0.023 | -0.004 | 48.990 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 512 | HIS | 0 | 0.000 | -0.010 | 55.071 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 513 | LEU | 0 | 0.000 | -0.014 | 49.715 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 514 | ASN | 0 | -0.055 | -0.037 | 51.037 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 515 | GLY | 0 | 0.046 | 0.024 | 54.278 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 516 | ARG | 1 | 0.832 | 0.939 | 48.148 | 6.522 | 6.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 517 | ASP | -1 | -0.864 | -0.917 | 54.321 | -5.569 | -5.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 518 | SER | 0 | -0.033 | -0.024 | 49.995 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 519 | LEU | 0 | 0.000 | -0.002 | 51.662 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 520 | VAL | 0 | -0.023 | -0.005 | 51.149 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 521 | ASN | 0 | 0.013 | 0.035 | 48.242 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 522 | PRO | 0 | -0.025 | 0.000 | 46.513 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 523 | GLY | 0 | 0.047 | 0.001 | 49.541 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 524 | VAL | 0 | -0.006 | -0.015 | 49.947 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 525 | ALA | 0 | 0.012 | 0.014 | 49.926 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 526 | MET | 0 | -0.022 | 0.008 | 51.767 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 527 | ALA | 0 | 0.052 | 0.043 | 54.793 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 528 | THR | 0 | 0.012 | 0.020 | 54.509 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 529 | HIS | 1 | 0.828 | 0.930 | 56.959 | 5.511 | 5.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 530 | LYS | 1 | 0.909 | 0.955 | 60.616 | 4.775 | 4.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 531 | ASP | -1 | -0.821 | -0.901 | 62.985 | -5.184 | -5.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 532 | ASP | -1 | -0.928 | -0.967 | 64.781 | -4.714 | -4.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 533 | GLU | -1 | -0.932 | -0.967 | 64.714 | -4.775 | -4.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 534 | GLU | -1 | -0.903 | -0.959 | 57.917 | -5.550 | -5.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 535 | ARG | 1 | 0.833 | 0.923 | 59.907 | 4.770 | 4.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 536 | PHE | 0 | -0.056 | -0.021 | 61.347 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 537 | PHE | 0 | 0.069 | 0.019 | 55.892 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 538 | PRO | 0 | 0.001 | 0.009 | 55.088 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 539 | SER | 0 | -0.054 | -0.031 | 55.741 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 540 | SER | 0 | 0.005 | -0.013 | 52.680 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 541 | GLY | 0 | 0.031 | 0.006 | 52.063 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 542 | VAL | 0 | -0.026 | -0.010 | 51.073 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 543 | LEU | 0 | 0.009 | 0.013 | 44.142 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 544 | MET | 0 | -0.007 | 0.009 | 47.340 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 545 | PHE | 0 | 0.004 | 0.001 | 41.959 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 546 | GLY | 0 | 0.033 | 0.013 | 44.350 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 547 | LYS | 1 | 0.862 | 0.922 | 44.350 | 6.146 | 6.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 548 | GLN | 0 | 0.012 | -0.004 | 39.242 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 549 | GLY | 0 | 0.000 | 0.003 | 42.923 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 550 | ALA | 0 | -0.031 | 0.002 | 44.539 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 551 | GLY | 0 | 0.011 | 0.006 | 45.239 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 552 | ARG | 1 | 0.857 | 0.913 | 44.090 | 6.925 | 6.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 553 | ASP | -1 | -0.840 | -0.911 | 46.712 | -6.573 | -6.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 554 | ASN | 0 | -0.064 | -0.047 | 50.205 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 555 | VAL | 0 | 0.000 | 0.019 | 49.320 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 556 | ASP | -1 | -0.786 | -0.872 | 52.143 | -5.597 | -5.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 557 | TYR | 0 | 0.028 | 0.003 | 53.193 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 558 | SER | 0 | -0.037 | -0.041 | 53.781 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 559 | SER | 0 | -0.013 | -0.002 | 49.765 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 560 | VAL | 0 | -0.017 | -0.004 | 48.652 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 561 | MET | 0 | -0.048 | -0.007 | 44.570 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 562 | LEU | 0 | -0.008 | 0.003 | 49.086 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 563 | THR | 0 | -0.028 | -0.021 | 46.835 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 564 | SER | 0 | 0.001 | -0.026 | 50.125 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 565 | GLU | -1 | -0.826 | -0.896 | 49.779 | -6.568 | -6.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 566 | GLU | -1 | -0.821 | -0.929 | 53.036 | -5.458 | -5.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 567 | GLU | -1 | -0.869 | -0.945 | 51.886 | -6.039 | -6.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 568 | ILE | 0 | -0.031 | -0.015 | 51.773 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 569 | LYS | 1 | 0.795 | 0.881 | 54.851 | 5.446 | 5.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 570 | THR | 0 | -0.030 | 0.006 | 56.629 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 571 | THR | 0 | 0.000 | 0.001 | 55.834 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 572 | ASN | 0 | -0.013 | -0.020 | 53.049 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 573 | PRO | 0 | 0.017 | 0.019 | 57.623 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 574 | VAL | 0 | 0.024 | 0.008 | 58.646 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 575 | ALA | 0 | 0.018 | -0.006 | 56.833 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 576 | THR | 0 | -0.008 | -0.007 | 58.731 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 577 | GLU | -1 | -0.932 | -0.963 | 61.712 | -4.811 | -4.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 578 | GLN | 0 | -0.021 | -0.015 | 63.690 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 579 | TYR | 0 | -0.037 | -0.026 | 61.706 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 580 | GLY | 0 | 0.036 | 0.009 | 64.733 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 581 | VAL | 0 | -0.053 | -0.017 | 68.369 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 582 | VAL | 0 | -0.001 | 0.006 | 70.498 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 583 | ALA | 0 | -0.004 | -0.008 | 73.284 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 584 | ASP | -1 | -0.867 | -0.932 | 74.957 | -4.367 | -4.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 585 | ASN | 0 | -0.068 | -0.040 | 77.146 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 586 | LEU | 0 | 0.013 | 0.006 | 80.472 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 587 | GLN | 0 | -0.028 | -0.006 | 82.940 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 588 | GLN | 0 | -0.004 | -0.014 | 85.874 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 589 | THR | 0 | -0.005 | -0.011 | 89.650 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 590 | ASN | 0 | 0.002 | 0.008 | 92.732 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 591 | THR | 0 | -0.019 | -0.010 | 87.708 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 592 | GLY | 0 | 0.042 | 0.029 | 87.232 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 593 | PRO | 0 | -0.003 | -0.001 | 81.935 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 594 | ILE | 0 | -0.015 | -0.010 | 79.335 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 595 | VAL | 0 | -0.026 | -0.021 | 76.232 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 596 | GLY | 0 | 0.106 | 0.082 | 73.897 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 597 | ASN | 0 | -0.059 | -0.043 | 69.808 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 598 | VAL | 0 | 0.010 | 0.004 | 65.182 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 599 | ASN | 0 | 0.021 | 0.002 | 64.397 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 600 | SER | 0 | -0.002 | -0.005 | 60.774 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 601 | GLN | 0 | -0.001 | 0.000 | 60.953 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 602 | GLY | 0 | 0.044 | 0.027 | 58.601 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 603 | ALA | 0 | 0.011 | -0.014 | 55.957 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 604 | LEU | 0 | 0.007 | -0.015 | 58.104 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 605 | PRO | 0 | -0.006 | -0.020 | 59.809 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 606 | GLY | 0 | 0.038 | 0.024 | 60.337 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 607 | MET | 0 | -0.050 | 0.032 | 58.240 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 608 | VAL | 0 | -0.009 | 0.002 | 56.041 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 609 | TRP | 0 | 0.016 | -0.012 | 50.351 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 610 | GLN | 0 | -0.047 | -0.018 | 49.877 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 611 | ASN | 0 | -0.005 | -0.009 | 46.185 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 612 | ARG | 1 | 0.858 | 0.919 | 46.077 | 6.603 | 6.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 613 | ASP | -1 | -0.839 | -0.904 | 45.508 | -6.843 | -6.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 614 | VAL | 0 | -0.044 | -0.008 | 39.747 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 615 | TYR | 0 | 0.036 | -0.005 | 41.404 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 616 | LEU | 0 | 0.008 | 0.020 | 36.726 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 617 | GLN | 0 | 0.015 | -0.017 | 37.583 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 618 | GLY | 0 | 0.035 | 0.024 | 38.830 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 619 | PRO | 0 | -0.010 | -0.009 | 36.306 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 620 | ILE | 0 | -0.019 | 0.006 | 31.790 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 621 | TRP | 0 | -0.011 | -0.022 | 28.808 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 622 | ALA | 0 | 0.028 | 0.014 | 35.646 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 623 | LYS | 1 | 0.852 | 0.950 | 33.213 | 9.420 | 9.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 624 | ILE | 0 | -0.022 | -0.009 | 36.365 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 625 | PRO | 0 | -0.012 | -0.014 | 38.661 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 626 | HIS | 0 | -0.018 | 0.000 | 36.906 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 627 | THR | 0 | -0.023 | -0.026 | 40.215 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 628 | ASP | -1 | -0.900 | -0.943 | 43.951 | -7.019 | -7.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 629 | GLY | 0 | -0.029 | -0.005 | 46.503 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 630 | ASN | 0 | -0.060 | -0.029 | 44.066 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 631 | PHE | 0 | 0.045 | 0.008 | 47.716 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 632 | HIS | 0 | 0.008 | 0.014 | 47.682 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 633 | PRO | 0 | 0.043 | 0.031 | 43.203 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 634 | SER | 0 | 0.022 | 0.006 | 42.938 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 635 | PRO | 0 | -0.029 | -0.013 | 39.896 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 636 | LEU | 0 | 0.021 | 0.009 | 43.055 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 637 | MET | 0 | -0.017 | -0.010 | 41.807 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 638 | GLY | 0 | 0.020 | 0.029 | 42.931 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 639 | GLY | 0 | 0.020 | 0.003 | 38.861 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 640 | PHE | 0 | -0.067 | -0.053 | 35.960 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 641 | GLY | 0 | 0.046 | 0.020 | 37.356 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 642 | LEU | 0 | -0.032 | -0.011 | 32.822 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 643 | LYS | 1 | 0.948 | 0.979 | 36.251 | 8.312 | 8.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 644 | HIS | 0 | 0.004 | 0.006 | 31.262 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 645 | PRO | 0 | 0.003 | 0.033 | 31.356 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 646 | PRO | 0 | 0.038 | 0.033 | 27.079 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 647 | PRO | 0 | 0.002 | 0.026 | 23.865 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 648 | GLN | 0 | 0.020 | 0.007 | 25.256 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 649 | ILE | 0 | -0.014 | -0.009 | 20.047 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 650 | LEU | 0 | -0.007 | 0.005 | 22.754 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 651 | ILE | 0 | 0.001 | -0.009 | 18.894 | -0.836 | -0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 652 | LYS | 1 | 0.825 | 0.931 | 20.450 | 13.862 | 13.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 653 | ASN | 0 | 0.025 | 0.032 | 19.956 | -1.369 | -1.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 654 | THR | 0 | 0.045 | -0.008 | 18.074 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 655 | PRO | 0 | -0.058 | -0.022 | 20.640 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 656 | VAL | 0 | 0.042 | 0.020 | 20.948 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 657 | PRO | 0 | -0.038 | -0.020 | 23.713 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 658 | ALA | 0 | -0.005 | -0.010 | 26.380 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 659 | ASP | -1 | -0.907 | -0.956 | 29.028 | -9.642 | -9.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 660 | PRO | 0 | -0.030 | -0.009 | 29.414 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 661 | PRO | 0 | -0.015 | -0.004 | 32.363 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 662 | THR | 0 | 0.013 | -0.008 | 35.028 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 663 | THR | 0 | -0.035 | -0.004 | 36.461 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 664 | PHE | 0 | 0.020 | 0.002 | 34.054 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 665 | SER | 0 | 0.015 | -0.007 | 36.863 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 666 | GLN | 0 | 0.015 | 0.009 | 36.726 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 667 | ALA | 0 | -0.039 | -0.005 | 36.856 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 668 | LYS | 1 | 0.969 | 0.988 | 32.575 | 9.131 | 9.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 669 | LEU | 0 | 0.033 | 0.010 | 29.335 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 670 | ALA | 0 | -0.011 | -0.014 | 32.372 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 671 | SER | 0 | 0.006 | 0.021 | 32.617 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 672 | PHE | 0 | -0.011 | -0.009 | 27.230 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 673 | ILE | 0 | 0.022 | 0.024 | 24.649 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 674 | THR | 0 | -0.035 | -0.013 | 26.561 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 675 | GLN | 0 | 0.015 | 0.004 | 20.836 | -0.659 | -0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 676 | TYR | 0 | -0.042 | -0.024 | 23.607 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 677 | SER | 0 | 0.039 | 0.012 | 18.563 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 678 | THR | 0 | -0.039 | -0.021 | 19.206 | 0.800 | 0.800 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 679 | GLY | 0 | 0.050 | 0.024 | 17.368 | -1.061 | -1.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 680 | GLN | 0 | 0.029 | 0.040 | 17.035 | 1.566 | 1.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 681 | VAL | 0 | 0.003 | 0.001 | 17.339 | -0.846 | -0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 682 | SER | 0 | -0.012 | -0.025 | 18.632 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 683 | VAL | 0 | -0.051 | -0.028 | 20.109 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 684 | GLU | -1 | -0.812 | -0.893 | 22.313 | -13.582 | -13.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 685 | ILE | 0 | -0.009 | -0.018 | 24.025 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 686 | GLU | -1 | -0.860 | -0.908 | 27.102 | -11.318 | -11.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 687 | TRP | 0 | 0.007 | -0.024 | 28.748 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 688 | GLU | -1 | -0.832 | -0.906 | 32.545 | -8.845 | -8.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 689 | LEU | 0 | -0.022 | -0.015 | 35.376 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 690 | GLN | 0 | -0.031 | -0.016 | 38.637 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 691 | LYS | 1 | 0.981 | 0.974 | 42.032 | 7.578 | 7.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 692 | GLU | -1 | -0.874 | -0.944 | 43.524 | -6.450 | -6.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 693 | ASN | 0 | -0.053 | -0.034 | 47.141 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 694 | SER | 0 | 0.030 | 0.032 | 50.220 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 695 | LYS | 1 | 0.902 | 0.935 | 53.478 | 5.811 | 5.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 696 | ARG | 1 | 0.842 | 0.946 | 56.162 | 5.808 | 5.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 697 | TRP | 0 | 0.004 | 0.011 | 57.962 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 698 | ASN | 0 | 0.002 | 0.004 | 60.006 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 699 | PRO | 0 | 0.019 | -0.007 | 56.390 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 700 | GLU | -1 | -0.755 | -0.863 | 52.415 | -5.919 | -5.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 701 | ILE | 0 | -0.006 | 0.010 | 52.802 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 702 | GLN | 0 | -0.030 | -0.027 | 48.891 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 703 | TYR | 0 | 0.038 | 0.030 | 44.687 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 704 | THR | 0 | -0.004 | -0.010 | 47.683 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 705 | SER | 0 | 0.003 | 0.017 | 46.617 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 706 | ASN | 0 | -0.004 | -0.012 | 48.530 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 707 | TYR | 0 | 0.018 | 0.012 | 51.200 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 708 | TYR | 0 | 0.000 | -0.001 | 53.785 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 709 | LYS | 1 | 0.948 | 0.979 | 53.596 | 5.427 | 5.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 710 | SER | 0 | 0.036 | 0.008 | 50.015 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 711 | THR | 0 | -0.011 | -0.006 | 51.080 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 712 | ASN | 0 | 0.006 | 0.000 | 46.124 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 713 | VAL | 0 | -0.026 | -0.008 | 43.949 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 714 | ASP | -1 | -0.788 | -0.885 | 44.550 | -6.736 | -6.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 715 | PHE | 0 | -0.024 | -0.030 | 40.337 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 716 | ALA | 0 | -0.011 | 0.009 | 39.726 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 717 | VAL | 0 | -0.010 | 0.000 | 37.406 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 718 | ASN | 0 | 0.029 | 0.018 | 40.508 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 719 | THR | 0 | 0.000 | -0.029 | 42.492 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 720 | GLU | -1 | -0.928 | -0.950 | 42.624 | -7.130 | -7.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 721 | GLY | 0 | -0.020 | 0.000 | 38.809 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 722 | THR | 0 | -0.046 | -0.028 | 38.162 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 723 | TYR | 0 | -0.036 | -0.034 | 37.133 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 724 | SER | 0 | 0.001 | -0.008 | 39.128 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 725 | GLU | -1 | -0.824 | -0.885 | 38.191 | -8.161 | -8.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 726 | PRO | 0 | -0.053 | -0.019 | 42.477 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 727 | ARG | 1 | 0.844 | 0.890 | 45.436 | 6.766 | 6.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 728 | PRO | 0 | 0.006 | 0.008 | 44.156 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 729 | ILE | 0 | -0.048 | -0.017 | 41.845 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 730 | GLY | 0 | 0.072 | 0.037 | 43.424 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 731 | THR | 0 | -0.008 | -0.035 | 42.915 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 732 | ARG | 1 | 0.766 | 0.872 | 44.649 | 6.712 | 6.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 733 | TYR | 0 | 0.014 | 0.003 | 46.657 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 734 | LEU | 0 | 0.008 | 0.020 | 46.694 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 735 | THR | 0 | -0.060 | -0.051 | 50.530 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 736 | ARG | 1 | 0.858 | 0.942 | 49.868 | 6.290 | 6.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 737 | ASN | 0 | -0.011 | 0.006 | 54.113 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 738 | LEU | -1 | -0.897 | -0.933 | 55.734 | -5.774 | -5.774 | 0.000 | 0.000 | 0.000 | 0.000 |