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: 1Y6VZ
Calculation Name: 3NTT-A-Xray547
Preferred Name:
Target Type:
Ligand Name: glycerol
Ligand 3-letter code: GOL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3NTT
Chain ID: A
UniProt ID: Q9YIJ1
Base Structure: X-ray
Registration Date: 2025-10-04
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 516 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9805393.724664 |
|---|---|
| FMO2-HF: Nuclear repulsion | 9600715.334666 |
| FMO2-HF: Total energy | -204678.389997 |
| FMO2-MP2: Total energy | -205274.906858 |
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:209:ASP)
Summations of interaction energy for
fragment #1(A:209: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. |
| -20.838 | -17.509 | 4.521 | -3.954 | -3.895 | -0.038 |
Interaction energy analysis for fragmet #1(A:209: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 | 211 | VAL | 0 | 0.005 | -0.013 | 3.859 | -2.542 | -1.401 | -0.019 | -0.559 | -0.563 | 0.001 |
| 5 | A | 213 | ASN | 0 | -0.052 | -0.020 | 3.631 | 0.214 | 0.636 | 0.010 | -0.107 | -0.324 | 0.000 |
| 7 | A | 215 | SER | 0 | 0.055 | 0.037 | 4.480 | 1.918 | 1.950 | -0.001 | -0.008 | -0.023 | 0.000 |
| 191 | A | 399 | GLY | 0 | 0.039 | 0.026 | 3.149 | 1.675 | 1.922 | 0.039 | -0.125 | -0.161 | 0.000 |
| 192 | A | 400 | ASN | 0 | -0.070 | -0.034 | 2.138 | -24.617 | -23.203 | 4.493 | -3.147 | -2.760 | -0.039 |
| 193 | A | 401 | ASN | 0 | -0.038 | -0.037 | 4.442 | 2.280 | 2.353 | -0.001 | -0.008 | -0.064 | 0.000 |
| 4 | A | 212 | GLY | 0 | 0.007 | 0.008 | 6.591 | 1.004 | 1.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 214 | ALA | 0 | 0.057 | 0.039 | 5.629 | -2.329 | -2.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 216 | GLY | 0 | -0.055 | -0.067 | 6.086 | 1.675 | 1.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 217 | ASP | -1 | -0.884 | -0.918 | 9.680 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 218 | TRP | 0 | -0.049 | -0.025 | 13.052 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 219 | HIS | 0 | 0.004 | -0.003 | 14.667 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 220 | CYS | -1 | -0.900 | -0.851 | 18.679 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 221 | ASP | -1 | -0.827 | -0.902 | 22.214 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 222 | SER | 0 | -0.027 | -0.012 | 24.965 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 223 | THR | 0 | 0.008 | 0.012 | 26.486 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 224 | TRP | 0 | -0.032 | -0.037 | 28.702 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 225 | MET | 0 | -0.033 | -0.016 | 26.815 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 226 | GLY | 0 | 0.021 | 0.009 | 32.635 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 227 | ASP | -1 | -0.921 | -0.954 | 35.186 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 228 | ARG | 1 | 0.819 | 0.908 | 30.425 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 229 | VAL | 0 | 0.022 | 0.002 | 30.503 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 230 | VAL | 0 | 0.012 | 0.010 | 24.534 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 231 | THR | 0 | -0.006 | 0.012 | 26.309 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 232 | LYS | 1 | 0.810 | 0.895 | 20.903 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 233 | SER | 0 | 0.070 | -0.025 | 21.762 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 234 | THR | 0 | -0.021 | -0.039 | 16.698 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 235 | ARG | 1 | 0.833 | 0.901 | 18.900 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 236 | THR | 0 | 0.026 | -0.001 | 17.142 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 237 | TRP | 0 | 0.011 | 0.008 | 13.494 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 238 | VAL | 0 | 0.010 | 0.005 | 18.112 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 239 | LEU | 0 | -0.005 | 0.005 | 18.060 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 240 | PRO | 0 | 0.061 | 0.029 | 20.354 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 241 | SER | 0 | -0.005 | -0.015 | 21.589 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 242 | TYR | 0 | -0.005 | -0.028 | 22.928 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 243 | ASN | 0 | -0.049 | -0.041 | 25.931 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 244 | ASN | 0 | 0.001 | 0.004 | 26.333 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 245 | HIS | 0 | -0.048 | -0.025 | 21.804 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 246 | GLN | 0 | 0.011 | 0.022 | 25.277 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 247 | TYR | 0 | -0.007 | -0.049 | 25.498 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 248 | ARG | 1 | 0.898 | 0.957 | 30.490 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 249 | GLU | -1 | -0.864 | -0.937 | 33.882 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 250 | ILE | 0 | -0.095 | -0.047 | 34.657 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 251 | LYS | 1 | 0.840 | 0.921 | 38.032 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 252 | SER | 0 | -0.009 | 0.000 | 41.475 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 253 | GLY | 0 | 0.050 | 0.025 | 44.434 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 254 | SER | 0 | -0.004 | -0.003 | 47.639 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 255 | VAL | 0 | 0.010 | 0.011 | 46.493 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 256 | ASP | -1 | -0.893 | -0.953 | 48.966 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 257 | GLY | 0 | -0.051 | -0.022 | 51.902 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 258 | SER | 0 | -0.028 | -0.007 | 50.096 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 259 | ASN | 0 | 0.042 | -0.013 | 50.398 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 260 | ALA | 0 | 0.024 | 0.019 | 48.768 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 261 | ASN | 0 | -0.062 | -0.024 | 45.848 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 262 | ALA | 0 | -0.013 | 0.018 | 45.183 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 263 | TYR | 0 | -0.043 | -0.022 | 38.462 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 264 | PHE | 0 | 0.078 | 0.035 | 39.521 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 265 | GLY | 0 | 0.050 | 0.019 | 37.342 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 266 | TYR | 0 | 0.015 | 0.019 | 32.902 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 267 | SER | 0 | -0.004 | 0.016 | 30.969 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 268 | THR | 0 | -0.002 | -0.022 | 26.503 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 269 | PRO | 0 | -0.023 | -0.017 | 23.494 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 270 | TRP | 0 | -0.034 | -0.028 | 18.451 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 271 | GLY | 0 | 0.025 | 0.022 | 21.581 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 272 | TYR | 0 | -0.038 | -0.029 | 22.045 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 273 | PHE | 0 | 0.001 | -0.009 | 16.444 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 274 | ASP | -1 | -0.749 | -0.894 | 22.120 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 275 | PHE | 0 | 0.060 | 0.014 | 21.515 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 276 | ASN | 0 | -0.026 | -0.001 | 26.015 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 277 | ARG | 1 | 0.941 | 0.943 | 29.474 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 278 | PHE | 0 | 0.043 | 0.035 | 29.949 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 279 | HIS | 0 | 0.077 | 0.034 | 29.706 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 280 | SER | 0 | -0.079 | -0.037 | 25.935 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 281 | HIS | 0 | -0.057 | -0.034 | 25.483 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 282 | TRP | 0 | -0.038 | -0.015 | 27.337 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 283 | SER | 0 | 0.044 | -0.002 | 30.234 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 284 | PRO | 0 | 0.070 | 0.020 | 31.551 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 285 | ARG | 1 | 0.927 | 0.964 | 34.697 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 286 | ASP | -1 | -0.789 | -0.850 | 31.298 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 287 | TRP | 0 | 0.037 | 0.010 | 34.351 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 288 | GLN | 0 | -0.023 | -0.018 | 36.178 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 289 | ARG | 1 | 0.880 | 0.951 | 35.905 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 290 | LEU | 0 | 0.003 | 0.016 | 35.360 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 291 | ILE | 0 | -0.034 | -0.015 | 38.321 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 292 | ASN | 0 | -0.040 | -0.016 | 41.330 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 293 | ASN | 0 | -0.042 | -0.026 | 41.499 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 294 | TYR | 0 | 0.014 | 0.011 | 38.407 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 295 | TRP | 0 | 0.039 | 0.026 | 42.253 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 296 | GLY | 0 | 0.004 | -0.013 | 41.224 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 297 | PHE | 0 | -0.003 | 0.005 | 35.508 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 298 | ARG | 1 | 0.790 | 0.883 | 35.061 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 299 | PRO | 0 | 0.015 | 0.037 | 29.729 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 300 | ARG | 1 | 0.847 | 0.910 | 29.645 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 301 | SER | 0 | 0.020 | 0.011 | 24.520 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 302 | LEU | 0 | 0.017 | 0.005 | 21.447 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 303 | ARG | 1 | 0.949 | 0.981 | 14.973 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 304 | VAL | 0 | -0.013 | 0.001 | 16.814 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 305 | LYS | 1 | 0.875 | 0.953 | 9.121 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 306 | ILE | 0 | 0.002 | 0.016 | 12.341 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 307 | PHE | 0 | -0.009 | -0.028 | 8.605 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 308 | ASN | 0 | 0.001 | -0.004 | 8.240 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 309 | ILE | 0 | 0.007 | 0.028 | 8.642 | 0.678 | 0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 310 | GLN | 0 | 0.014 | 0.006 | 9.606 | -0.802 | -0.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 311 | VAL | 0 | 0.000 | 0.001 | 12.361 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 312 | LYS | 1 | 0.883 | 0.937 | 14.734 | 2.492 | 2.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 313 | GLU | -1 | -0.933 | -0.976 | 17.979 | -1.847 | -1.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 314 | VAL | 0 | -0.006 | -0.009 | 20.692 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 315 | THR | 0 | -0.034 | -0.008 | 24.341 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 316 | VAL | 0 | 0.001 | 0.002 | 27.223 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 317 | GLN | 0 | 0.020 | 0.021 | 29.984 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 318 | ASP | -1 | -0.884 | -0.931 | 33.379 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 319 | SER | 0 | 0.016 | -0.010 | 35.144 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 320 | THR | 0 | -0.053 | -0.048 | 31.904 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 321 | THR | 0 | -0.044 | -0.027 | 28.753 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 322 | THR | 0 | -0.020 | 0.013 | 26.325 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 323 | ILE | 0 | 0.021 | -0.006 | 21.139 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 324 | ALA | 0 | 0.013 | 0.024 | 20.526 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 325 | ASN | 0 | -0.012 | -0.017 | 13.669 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 326 | ASN | 0 | 0.066 | 0.051 | 15.464 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 327 | LEU | 0 | 0.003 | -0.015 | 10.672 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 328 | THR | 0 | -0.023 | -0.004 | 10.326 | -1.023 | -1.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 329 | SER | 0 | -0.012 | -0.006 | 12.194 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 330 | THR | 0 | -0.026 | -0.028 | 10.769 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 331 | VAL | 0 | 0.045 | 0.046 | 11.523 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 332 | GLN | 0 | -0.039 | -0.007 | 12.451 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 333 | VAL | 0 | 0.020 | -0.003 | 13.209 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 334 | PHE | 0 | 0.002 | -0.009 | 15.428 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 335 | THR | 0 | -0.064 | -0.047 | 18.009 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 336 | ASP | -1 | -0.756 | -0.884 | 20.692 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 337 | ASP | -1 | -0.873 | -0.935 | 21.758 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 338 | ASP | -1 | -0.901 | -0.940 | 24.701 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 339 | TYR | 0 | -0.154 | -0.098 | 27.716 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 340 | GLN | 0 | -0.033 | -0.024 | 27.899 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 341 | LEU | 0 | -0.043 | -0.010 | 25.662 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 342 | PRO | 0 | -0.024 | -0.005 | 30.059 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 343 | TYR | 0 | 0.013 | -0.005 | 28.203 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 344 | VAL | 0 | 0.017 | -0.002 | 29.374 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 345 | VAL | 0 | 0.045 | 0.017 | 26.926 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 346 | GLY | 0 | -0.087 | -0.023 | 30.268 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 347 | ASN | 0 | -0.012 | -0.007 | 33.513 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 348 | GLY | 0 | 0.002 | 0.005 | 34.478 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 349 | THR | 0 | -0.004 | 0.003 | 31.644 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 350 | GLU | -1 | -0.943 | -0.978 | 32.151 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 351 | GLY | 0 | 0.000 | -0.011 | 28.244 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 352 | CYS | 0 | -0.072 | -0.027 | 26.420 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 353 | LEU | 0 | -0.012 | -0.009 | 21.543 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 354 | PRO | 0 | -0.010 | -0.001 | 24.323 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 355 | ALA | 0 | -0.029 | -0.004 | 26.995 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 356 | PHE | 0 | 0.021 | 0.008 | 28.439 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 357 | PRO | 0 | 0.033 | -0.003 | 23.851 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 358 | PRO | 0 | -0.012 | -0.002 | 23.398 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 359 | GLN | 0 | -0.035 | -0.006 | 24.106 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 360 | VAL | 0 | 0.008 | 0.000 | 21.034 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 361 | PHE | 0 | 0.016 | 0.004 | 20.936 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 362 | THR | 0 | 0.018 | -0.005 | 22.476 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 363 | LEU | 0 | -0.028 | -0.003 | 18.624 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 364 | PRO | 0 | 0.040 | 0.040 | 23.281 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 365 | GLN | 0 | -0.036 | -0.021 | 25.456 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 366 | TYR | 0 | -0.023 | -0.028 | 25.782 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 367 | GLY | 0 | 0.024 | 0.002 | 27.517 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 368 | TYR | 0 | -0.023 | 0.002 | 30.353 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 369 | ALA | 0 | 0.001 | 0.005 | 33.738 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 370 | THR | 0 | -0.063 | -0.033 | 37.178 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 371 | LEU | 0 | 0.007 | 0.011 | 39.091 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 372 | ASN | 0 | 0.005 | -0.005 | 42.849 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 373 | ARG | 1 | 0.944 | 0.969 | 45.299 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 374 | ASP | -1 | -0.898 | -0.946 | 48.680 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 375 | ASN | 0 | -0.078 | -0.032 | 49.158 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 376 | THR | 0 | -0.032 | -0.028 | 49.743 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 377 | GLU | -1 | -0.839 | -0.926 | 45.179 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 378 | ASN | 0 | -0.059 | -0.029 | 44.685 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 379 | PRO | 0 | 0.056 | 0.043 | 42.681 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 380 | THR | 0 | 0.004 | -0.012 | 44.274 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 381 | GLU | -1 | -0.894 | -0.940 | 44.200 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 382 | ARG | 1 | 0.899 | 0.949 | 43.568 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 383 | SER | 0 | -0.045 | -0.032 | 40.770 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 384 | SER | 0 | 0.031 | 0.019 | 36.354 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 385 | PHE | 0 | -0.033 | -0.018 | 30.635 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 386 | PHE | 0 | 0.020 | 0.000 | 30.023 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 387 | CYS | 0 | -0.033 | -0.004 | 27.191 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 388 | LEU | 0 | 0.038 | 0.001 | 23.550 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 389 | GLU | -1 | -0.824 | -0.888 | 21.830 | -0.950 | -0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 390 | TYR | 0 | -0.032 | -0.006 | 22.841 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 391 | PHE | 0 | 0.024 | 0.025 | 22.077 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 392 | PRO | 0 | -0.026 | -0.004 | 18.667 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 393 | SER | 0 | 0.037 | 0.011 | 16.188 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 394 | LYS | 1 | 0.799 | 0.899 | 8.724 | 1.243 | 1.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 395 | MET | 0 | 0.005 | 0.002 | 11.205 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 396 | LEU | 0 | -0.059 | -0.030 | 7.822 | -0.894 | -0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 397 | ARG | 1 | 0.947 | 0.960 | 6.314 | 6.049 | 6.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 398 | THR | 0 | -0.010 | -0.020 | 6.381 | -1.843 | -1.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 402 | PHE | 0 | 0.037 | 0.016 | 7.532 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 403 | GLU | -1 | -0.852 | -0.917 | 10.553 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 404 | PHE | 0 | 0.035 | 0.022 | 12.947 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 405 | THR | 0 | -0.039 | -0.032 | 16.728 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 406 | TYR | 0 | -0.006 | -0.005 | 19.425 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 407 | ASN | 0 | 0.016 | -0.003 | 23.209 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 408 | PHE | 0 | 0.013 | 0.000 | 26.591 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 409 | GLU | -1 | -0.809 | -0.888 | 29.798 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 410 | GLU | -1 | -0.918 | -0.956 | 32.977 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 411 | VAL | 0 | 0.029 | 0.024 | 35.312 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 412 | PRO | 0 | 0.016 | -0.011 | 37.886 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 413 | PHE | 0 | -0.046 | -0.019 | 37.550 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 414 | HIS | 0 | 0.032 | 0.028 | 39.101 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 415 | SER | 0 | -0.022 | -0.015 | 40.733 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 416 | SER | 0 | -0.002 | 0.000 | 41.772 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 417 | PHE | 0 | -0.030 | -0.034 | 43.831 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 418 | ALA | 0 | 0.046 | 0.028 | 47.591 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 419 | PRO | 0 | -0.015 | -0.013 | 50.860 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 420 | SER | 0 | -0.014 | -0.010 | 54.245 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 421 | GLN | 0 | -0.017 | -0.006 | 56.885 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 422 | ASN | 0 | 0.016 | -0.005 | 58.194 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 423 | LEU | 0 | 0.053 | 0.038 | 57.710 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 424 | PHE | 0 | -0.012 | -0.018 | 60.365 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 425 | LYS | 1 | 0.866 | 0.925 | 63.600 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 426 | LEU | 0 | 0.063 | 0.039 | 59.639 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 427 | ALA | 0 | -0.007 | 0.015 | 63.635 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 428 | ASN | 0 | 0.060 | 0.031 | 67.090 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 429 | PRO | 0 | 0.026 | 0.004 | 68.517 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 430 | LEU | 0 | -0.024 | -0.020 | 71.370 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 431 | VAL | 0 | -0.007 | 0.001 | 72.451 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 432 | ASP | -1 | -0.807 | -0.890 | 74.014 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 433 | GLN | 0 | 0.026 | 0.033 | 70.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 434 | TYR | 0 | 0.014 | 0.001 | 71.672 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 435 | LEU | 0 | -0.017 | -0.004 | 72.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 436 | TYR | 0 | 0.036 | 0.008 | 76.844 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 437 | ARG | 1 | 0.877 | 0.955 | 76.351 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 438 | PHE | 0 | 0.019 | 0.010 | 78.771 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 439 | VAL | 0 | -0.081 | -0.044 | 79.994 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 440 | SER | 0 | 0.015 | 0.003 | 82.382 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 441 | THR | 0 | -0.033 | -0.033 | 85.734 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 442 | ASN | 0 | -0.002 | 0.004 | 88.535 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 443 | ASN | 0 | 0.047 | 0.012 | 92.243 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 444 | THR | 0 | 0.021 | 0.024 | 94.828 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 445 | GLY | 0 | 0.042 | 0.032 | 90.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 446 | GLY | 0 | -0.037 | -0.020 | 90.283 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 447 | VAL | 0 | -0.007 | -0.006 | 85.079 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 448 | GLN | 0 | 0.032 | 0.032 | 86.284 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 449 | PHE | 0 | 0.035 | -0.001 | 82.162 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 450 | ASN | 0 | -0.006 | 0.010 | 82.022 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 451 | LYS | 1 | 0.900 | 0.956 | 79.283 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 452 | ASN | 0 | -0.011 | -0.015 | 74.385 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 453 | LEU | 0 | -0.028 | -0.018 | 77.092 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 454 | ALA | 0 | 0.062 | 0.011 | 75.133 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 455 | GLY | 0 | 0.024 | 0.027 | 71.986 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 456 | ARG | 1 | 0.872 | 0.952 | 72.173 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 457 | TYR | 0 | 0.055 | 0.001 | 68.015 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 458 | ALA | 0 | -0.011 | 0.016 | 69.233 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 459 | ASN | 0 | -0.036 | -0.031 | 71.061 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 460 | THR | 0 | 0.022 | 0.012 | 70.649 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 461 | TYR | 0 | -0.035 | -0.042 | 70.370 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 462 | LYS | 1 | 0.835 | 0.916 | 64.918 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 463 | ASN | 0 | 0.005 | 0.003 | 63.274 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 464 | TRP | 0 | 0.000 | 0.013 | 59.287 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 465 | PHE | 0 | -0.015 | -0.010 | 59.879 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 466 | PRO | 0 | 0.036 | 0.005 | 57.774 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 467 | GLY | 0 | 0.033 | 0.038 | 54.551 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 468 | PRO | 0 | 0.000 | 0.009 | 53.238 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 469 | MET | 0 | -0.061 | -0.017 | 55.043 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 470 | GLY | 0 | 0.068 | 0.004 | 56.203 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 471 | ARG | 1 | 0.821 | 0.912 | 56.199 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 472 | THR | 0 | 0.019 | 0.026 | 53.235 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 473 | GLN | 0 | -0.015 | -0.014 | 56.496 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 474 | GLY | 0 | -0.006 | -0.010 | 56.760 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 475 | TRP | 0 | -0.033 | -0.020 | 55.910 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 476 | ASN | 0 | -0.013 | -0.001 | 57.040 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 477 | LEU | 0 | 0.030 | 0.030 | 52.383 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 478 | GLY | 0 | 0.046 | 0.002 | 55.771 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 479 | SER | 0 | -0.047 | -0.030 | 57.301 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 480 | GLY | 0 | -0.023 | 0.004 | 59.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 481 | VAL | 0 | 0.003 | -0.006 | 61.016 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 482 | ASN | 0 | 0.013 | 0.009 | 57.992 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 483 | ARG | 1 | 0.953 | 0.975 | 62.138 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 484 | ALA | 0 | 0.029 | 0.012 | 62.273 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 485 | SER | 0 | -0.021 | -0.026 | 61.379 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 486 | VAL | 0 | 0.003 | 0.015 | 59.233 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 487 | SER | 0 | 0.014 | 0.014 | 57.800 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 488 | ALA | 0 | 0.053 | 0.010 | 54.511 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 489 | PHE | 0 | 0.077 | 0.043 | 51.391 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 490 | ALA | 0 | -0.029 | -0.008 | 55.465 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 491 | THR | 0 | -0.027 | -0.029 | 58.317 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 492 | THR | 0 | -0.021 | -0.006 | 52.809 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 493 | ASN | 0 | -0.074 | -0.042 | 53.771 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 494 | ARG | 1 | 0.853 | 0.920 | 52.404 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 495 | MET | 0 | -0.046 | -0.024 | 51.167 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 496 | GLU | -1 | -0.859 | -0.904 | 52.225 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 497 | LEU | 0 | -0.028 | -0.020 | 47.241 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 498 | GLU | -1 | -0.947 | -0.982 | 47.290 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 499 | GLY | 0 | -0.001 | 0.016 | 51.406 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 500 | ALA | 0 | 0.023 | 0.026 | 50.785 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 501 | SER | 0 | -0.019 | -0.032 | 52.428 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 502 | TYR | 0 | 0.028 | 0.016 | 45.940 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 503 | GLN | 0 | 0.007 | 0.009 | 48.479 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 504 | VAL | 0 | -0.026 | -0.010 | 47.394 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 505 | PRO | 0 | 0.047 | 0.004 | 44.622 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 506 | PRO | 0 | -0.075 | -0.029 | 43.932 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 507 | GLN | 0 | 0.100 | 0.045 | 46.772 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 508 | PRO | 0 | -0.021 | -0.007 | 48.096 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 509 | ASN | 0 | -0.006 | -0.004 | 45.112 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 510 | GLY | 0 | 0.010 | 0.007 | 49.109 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 511 | MET | 0 | -0.031 | 0.026 | 52.012 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 512 | THR | 0 | -0.052 | -0.017 | 51.551 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 513 | ASN | 0 | -0.025 | -0.012 | 50.011 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 514 | ASN | 0 | 0.030 | 0.017 | 52.727 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 515 | LEU | 0 | 0.019 | 0.003 | 55.071 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 516 | GLN | 0 | -0.006 | 0.024 | 52.953 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 517 | GLY | 0 | -0.016 | -0.015 | 56.612 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 518 | SER | 0 | -0.036 | -0.005 | 58.879 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 519 | ASN | 0 | 0.020 | -0.008 | 57.160 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 520 | THR | 0 | -0.024 | -0.006 | 56.974 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 521 | TYR | 0 | 0.017 | 0.003 | 50.644 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 522 | ALA | 0 | 0.005 | -0.007 | 53.551 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 523 | LEU | 0 | -0.008 | -0.015 | 51.007 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 524 | GLU | -1 | -0.863 | -0.928 | 50.186 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 525 | ASN | 0 | -0.006 | 0.019 | 49.271 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 526 | THR | 0 | -0.013 | -0.017 | 47.895 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 527 | MET | 0 | -0.007 | 0.026 | 41.331 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 528 | ILE | 0 | 0.017 | 0.020 | 43.555 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 529 | PHE | 0 | -0.005 | 0.001 | 38.439 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 530 | ASN | 0 | 0.047 | 0.020 | 39.324 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 531 | SER | 0 | 0.001 | -0.021 | 39.414 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 532 | GLN | 0 | -0.037 | -0.014 | 37.297 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 533 | PRO | 0 | -0.019 | -0.021 | 33.267 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 534 | ALA | 0 | -0.011 | 0.007 | 35.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 535 | ASN | 0 | -0.005 | -0.008 | 35.725 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 536 | PRO | 0 | 0.074 | 0.040 | 33.592 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 537 | GLY | 0 | -0.006 | -0.010 | 36.355 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 538 | THR | 0 | -0.039 | -0.010 | 39.639 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 539 | THR | 0 | 0.031 | 0.007 | 41.923 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 540 | ALA | 0 | -0.035 | -0.005 | 44.895 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 541 | THR | 0 | -0.023 | -0.014 | 46.619 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 542 | TYR | 0 | 0.002 | 0.003 | 42.132 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 543 | LEU | 0 | 0.000 | -0.009 | 48.245 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 544 | GLU | -1 | -0.822 | -0.912 | 49.111 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 545 | GLY | 0 | 0.001 | -0.002 | 49.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 546 | ASN | 0 | 0.005 | 0.009 | 45.099 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 547 | MET | 0 | 0.007 | 0.022 | 43.628 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 548 | LEU | 0 | -0.023 | 0.004 | 40.382 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 549 | ILE | 0 | 0.009 | -0.001 | 44.292 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 550 | THR | 0 | -0.005 | -0.024 | 44.183 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 551 | SER | 0 | 0.004 | -0.006 | 47.054 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 552 | GLU | -1 | -0.714 | -0.839 | 46.112 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 553 | SER | 0 | 0.004 | 0.030 | 49.871 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 554 | GLU | -1 | -0.887 | -0.953 | 47.648 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 555 | THR | 0 | -0.047 | -0.069 | 48.753 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 556 | GLN | 0 | -0.011 | -0.015 | 51.869 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 557 | PRO | 0 | -0.089 | -0.034 | 54.702 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 558 | VAL | 0 | -0.018 | -0.002 | 53.234 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 559 | ASN | 0 | 0.018 | -0.003 | 50.609 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 560 | ARG | 1 | 0.813 | 0.885 | 54.953 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 561 | VAL | 0 | 0.009 | 0.006 | 56.161 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 562 | ALA | 0 | 0.033 | 0.010 | 54.636 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 563 | TYR | 0 | 0.075 | 0.049 | 56.755 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 564 | ASN | 0 | -0.078 | -0.043 | 59.580 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 565 | VAL | 0 | -0.012 | -0.005 | 61.901 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 566 | GLY | 0 | 0.039 | 0.001 | 62.080 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 567 | GLY | 0 | -0.010 | -0.001 | 62.960 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 568 | GLN | 0 | -0.021 | -0.012 | 66.435 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 569 | MET | 0 | -0.003 | 0.009 | 66.566 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 570 | ALA | 0 | 0.026 | 0.005 | 71.477 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 571 | THR | 0 | -0.002 | -0.005 | 73.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 572 | ASN | 0 | -0.052 | -0.025 | 75.659 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 573 | ASN | 0 | 0.025 | 0.009 | 78.888 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 574 | GLN | 0 | -0.013 | 0.000 | 81.277 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 575 | SER | 0 | 0.024 | 0.001 | 84.131 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 576 | SER | 0 | 0.013 | 0.003 | 87.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 577 | THR | 0 | -0.017 | 0.003 | 90.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 578 | THR | 0 | -0.038 | -0.021 | 86.091 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 579 | ALA | 0 | 0.049 | 0.032 | 85.439 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 580 | PRO | 0 | 0.025 | 0.004 | 80.854 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 581 | ALA | 0 | -0.009 | 0.011 | 79.187 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 582 | THR | 0 | -0.039 | -0.027 | 73.977 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 583 | GLY | 0 | 0.028 | 0.020 | 72.587 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 584 | THR | 0 | -0.032 | -0.026 | 68.272 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 585 | TYR | 0 | 0.015 | 0.018 | 63.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 586 | ASN | 0 | 0.031 | 0.001 | 62.330 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 587 | LEU | 0 | 0.062 | 0.025 | 59.419 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 588 | GLN | 0 | 0.010 | 0.013 | 59.278 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 589 | GLU | -1 | -0.836 | -0.914 | 56.614 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 590 | ILE | 0 | -0.029 | -0.013 | 52.637 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 591 | VAL | 0 | 0.000 | 0.013 | 56.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 592 | PRO | 0 | 0.004 | 0.015 | 58.094 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 593 | GLY | 0 | 0.054 | 0.017 | 58.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 594 | SER | 0 | -0.054 | -0.046 | 55.752 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 595 | VAL | 0 | -0.026 | -0.015 | 53.521 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 596 | TRP | 0 | -0.041 | -0.039 | 48.325 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 597 | MET | 0 | -0.004 | 0.032 | 48.531 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 598 | GLU | -1 | -0.746 | -0.840 | 44.062 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 599 | ARG | 1 | 0.817 | 0.910 | 43.321 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 600 | ASP | -1 | -0.739 | -0.841 | 42.759 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 601 | VAL | 0 | -0.013 | 0.002 | 37.825 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 602 | TYR | 0 | 0.009 | -0.029 | 38.429 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 603 | LEU | 0 | -0.020 | 0.017 | 33.573 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 604 | GLN | 0 | 0.042 | -0.003 | 34.316 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 605 | GLY | 0 | -0.009 | 0.007 | 35.815 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 606 | PRO | 0 | 0.013 | 0.002 | 33.726 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 607 | ILE | 0 | -0.050 | -0.015 | 29.653 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 608 | TRP | 0 | -0.023 | -0.035 | 26.958 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 609 | ALA | 0 | 0.062 | 0.036 | 34.085 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 610 | LYS | 1 | 0.830 | 0.929 | 32.637 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 611 | ILE | 0 | -0.036 | -0.015 | 34.861 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 612 | PRO | 0 | 0.002 | -0.006 | 37.212 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 613 | GLU | -1 | -0.816 | -0.908 | 36.761 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 614 | THR | 0 | -0.010 | -0.015 | 39.783 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 615 | GLY | 0 | -0.020 | -0.008 | 43.411 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 616 | ALA | 0 | 0.000 | -0.002 | 45.590 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 617 | HIS | 0 | 0.035 | 0.030 | 41.998 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 618 | PHE | 0 | 0.040 | 0.016 | 45.775 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 619 | HIS | 1 | 0.831 | 0.904 | 45.707 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 620 | PRO | 0 | 0.003 | 0.011 | 41.300 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 621 | SER | 0 | -0.032 | -0.030 | 41.563 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 622 | PRO | 0 | 0.007 | 0.000 | 38.182 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 623 | ALA | 0 | 0.026 | 0.020 | 41.201 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 624 | MET | 0 | 0.013 | -0.013 | 38.548 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 625 | GLY | 0 | 0.027 | 0.016 | 40.526 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 626 | GLY | 0 | 0.019 | 0.008 | 37.143 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 627 | PHE | 0 | -0.084 | -0.062 | 34.357 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 628 | GLY | 0 | 0.038 | 0.020 | 36.010 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 629 | LEU | 0 | -0.017 | -0.003 | 31.467 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 630 | LYS | 1 | 0.846 | 0.912 | 35.026 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 631 | HIS | 1 | 0.856 | 0.927 | 30.302 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 632 | PRO | 0 | 0.046 | 0.051 | 29.928 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 633 | PRO | 0 | 0.037 | 0.026 | 25.105 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 634 | PRO | 0 | 0.019 | 0.031 | 23.209 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 635 | MET | 0 | -0.027 | 0.027 | 24.412 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 636 | MET | 0 | 0.017 | 0.008 | 19.074 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 637 | LEU | 0 | 0.013 | 0.019 | 20.676 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 638 | ILE | 0 | 0.001 | -0.007 | 15.251 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 639 | LYS | 1 | 0.905 | 0.963 | 17.342 | 1.556 | 1.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 640 | ASN | 0 | 0.019 | 0.029 | 16.593 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 641 | THR | 0 | -0.018 | -0.030 | 15.118 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 642 | PRO | 0 | -0.011 | 0.009 | 17.572 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 643 | VAL | 0 | 0.025 | 0.012 | 17.750 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 644 | PRO | 0 | -0.012 | -0.007 | 20.435 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 645 | GLY | 0 | 0.043 | 0.031 | 23.478 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 646 | ASN | 0 | -0.032 | -0.029 | 25.951 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 647 | ILE | 0 | 0.007 | 0.012 | 26.849 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 648 | THR | 0 | 0.014 | 0.000 | 29.701 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 649 | SER | 0 | -0.062 | -0.037 | 32.224 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 650 | PHE | 0 | 0.000 | 0.007 | 32.207 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 651 | SER | 0 | -0.002 | -0.014 | 33.400 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 652 | ASP | -1 | -0.913 | -0.946 | 33.505 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 653 | VAL | 0 | -0.032 | -0.003 | 34.132 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 654 | PRO | 0 | 0.000 | -0.009 | 29.792 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 655 | VAL | 0 | -0.001 | 0.000 | 26.961 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 656 | SER | 0 | 0.024 | 0.013 | 28.941 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 657 | SER | 0 | -0.045 | -0.019 | 28.862 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 658 | PHE | 0 | 0.004 | -0.010 | 23.818 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 659 | ILE | 0 | -0.005 | -0.001 | 21.295 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 660 | THR | 0 | -0.021 | -0.003 | 23.002 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 661 | GLN | 0 | 0.068 | 0.030 | 17.557 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 662 | TYR | 0 | -0.010 | 0.025 | 19.629 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 663 | SER | 0 | 0.009 | -0.017 | 14.845 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 664 | THR | 0 | -0.035 | -0.037 | 15.130 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 665 | GLY | 0 | 0.059 | 0.034 | 13.212 | -0.571 | -0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 666 | GLN | 0 | 0.000 | 0.006 | 12.804 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 667 | VAL | 0 | -0.015 | 0.003 | 13.806 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 668 | THR | 0 | -0.027 | -0.002 | 14.961 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 669 | VAL | 0 | 0.046 | 0.018 | 17.436 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 670 | GLU | -1 | -0.935 | -0.971 | 20.229 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 671 | MET | 0 | -0.012 | -0.005 | 21.781 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 672 | GLU | -1 | -0.878 | -0.926 | 25.194 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 673 | TRP | 0 | -0.001 | -0.016 | 27.572 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 674 | GLU | -1 | -0.757 | -0.859 | 31.320 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 675 | LEU | 0 | -0.020 | -0.025 | 34.170 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 676 | LYS | 1 | 0.852 | 0.941 | 37.435 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 677 | LYS | 1 | 0.966 | 0.962 | 40.037 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 678 | GLU | -1 | -0.868 | -0.915 | 42.522 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 679 | ASN | 0 | -0.062 | -0.040 | 45.702 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 680 | SER | 0 | 0.050 | 0.028 | 48.834 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 681 | LYS | 1 | 0.925 | 0.943 | 51.771 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 682 | ARG | 1 | 0.782 | 0.913 | 54.021 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 683 | TRP | 0 | 0.007 | 0.010 | 56.019 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 684 | ASN | 0 | -0.016 | -0.005 | 57.813 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 685 | PRO | 0 | 0.056 | 0.017 | 54.199 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 686 | GLU | -1 | -0.767 | -0.896 | 50.367 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 687 | ILE | 0 | -0.028 | -0.004 | 49.896 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 688 | GLN | 0 | -0.005 | -0.018 | 46.660 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 689 | TYR | 0 | 0.026 | 0.038 | 41.842 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 690 | THR | 0 | 0.010 | 0.002 | 44.479 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 691 | ASN | 0 | 0.006 | -0.002 | 42.556 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 692 | ASN | 0 | -0.026 | -0.015 | 45.074 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 693 | TYR | 0 | -0.045 | -0.045 | 43.203 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 694 | ASN | 0 | -0.023 | -0.026 | 49.328 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 695 | ASP | -1 | -0.863 | -0.925 | 52.030 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 696 | PRO | 0 | -0.021 | -0.004 | 47.150 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 697 | GLN | 0 | -0.022 | -0.015 | 47.866 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 698 | PHE | 0 | -0.035 | -0.017 | 42.324 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 699 | VAL | 0 | -0.016 | 0.000 | 38.878 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 700 | ASP | -1 | -0.736 | -0.842 | 40.430 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 701 | PHE | 0 | -0.056 | -0.036 | 35.871 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 702 | ALA | 0 | 0.002 | 0.004 | 34.913 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 703 | PRO | 0 | -0.019 | -0.012 | 32.680 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 704 | ASP | -1 | -0.776 | -0.864 | 35.421 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 705 | SER | 0 | -0.024 | -0.025 | 37.297 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 706 | THR | 0 | -0.069 | -0.040 | 37.319 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 707 | GLY | 0 | -0.016 | 0.005 | 33.788 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 708 | GLU | -1 | -0.954 | -0.978 | 32.888 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 709 | TYR | 0 | -0.034 | -0.029 | 32.415 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 710 | ARG | 1 | 0.914 | 0.968 | 34.517 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 711 | THR | 0 | -0.027 | -0.031 | 36.091 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 712 | THR | 0 | -0.021 | -0.022 | 38.931 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 713 | ARG | 1 | 0.889 | 0.939 | 42.193 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 714 | PRO | 0 | 0.017 | 0.022 | 41.204 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 715 | ILE | 0 | -0.056 | -0.019 | 39.090 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 716 | GLY | 0 | 0.053 | 0.025 | 40.312 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 717 | THR | 0 | -0.068 | -0.102 | 39.700 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 718 | ARG | 1 | 0.775 | 0.882 | 42.533 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 719 | TYR | 0 | -0.001 | 0.009 | 43.548 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 720 | LEU | 0 | 0.003 | 0.014 | 44.823 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 721 | THR | 0 | -0.020 | -0.012 | 48.372 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 722 | ARG | 1 | 0.879 | 0.956 | 48.779 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 723 | PRO | 0 | -0.038 | -0.003 | 52.820 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 724 | LEU | -1 | -0.923 | -0.964 | 54.429 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |