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: Q4Y8Y
Calculation Name: 3BRD-A-Xray549
Preferred Name:
Target Type:
Ligand Name: 1,2-ethanediol
Ligand 3-letter code: EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3BRD
Chain ID: A
UniProt ID: P14585
Base Structure: X-ray
Registration Date: 2025-10-12
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 436 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7735548.429058 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7561242.358524 |
| FMO2-HF: Total energy | -174306.070534 |
| FMO2-MP2: Total energy | -174810.965503 |
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:195:VAL)
Summations of interaction energy for
fragment #1(A:195:VAL)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| 2.304 | 8.035 | 0.574 | -2.702 | -3.604 | -0.015 |
Interaction energy analysis for fragmet #1(A:195:VAL)
| 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 | 197 | SER | 0 | 0.088 | 0.049 | 2.431 | 2.784 | 8.283 | 0.574 | -2.661 | -3.412 | -0.015 |
| 4 | A | 198 | LEU | 0 | -0.005 | -0.007 | 3.830 | -1.333 | -1.101 | 0.000 | -0.041 | -0.192 | 0.000 |
| 5 | A | 199 | THR | 0 | 0.016 | 0.006 | 5.882 | 0.641 | 0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 200 | SER | 0 | 0.044 | -0.002 | 8.047 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 201 | ASP | -1 | -0.880 | -0.925 | 11.770 | -19.617 | -19.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 202 | ARG | 1 | 0.876 | 0.937 | 9.948 | 26.195 | 26.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 203 | MET | 0 | -0.008 | 0.018 | 11.955 | 0.784 | 0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 204 | ILE | 0 | 0.038 | 0.014 | 13.484 | 1.180 | 1.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 205 | ASP | -1 | -0.850 | -0.894 | 15.010 | -16.762 | -16.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 206 | PHE | 0 | 0.005 | -0.021 | 14.876 | 0.794 | 0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 207 | LEU | 0 | -0.064 | -0.044 | 16.712 | 1.077 | 1.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 208 | SER | 0 | -0.046 | -0.037 | 19.093 | 0.812 | 0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 209 | ASN | 0 | -0.049 | -0.029 | 19.783 | 1.121 | 1.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 210 | LYS | 1 | 0.914 | 0.965 | 19.544 | 14.350 | 14.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 211 | GLU | -1 | -0.883 | -0.937 | 21.464 | -11.580 | -11.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 212 | LYS | 1 | 0.871 | 0.948 | 20.283 | 14.941 | 14.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 213 | TYR | 0 | -0.083 | -0.064 | 17.560 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 214 | GLU | -1 | -0.818 | -0.881 | 18.855 | -14.863 | -14.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 215 | CYS | 0 | -0.068 | -0.004 | 19.546 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 216 | VAL | 0 | 0.014 | 0.000 | 21.672 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 217 | ILE | 0 | 0.034 | 0.030 | 23.817 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 218 | SER | 0 | -0.044 | -0.027 | 26.777 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 219 | ILE | 0 | 0.032 | 0.026 | 29.374 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 220 | PHE | 0 | 0.030 | 0.002 | 32.490 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 221 | HIS | 0 | 0.027 | -0.001 | 35.708 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 222 | ALA | 0 | 0.074 | 0.039 | 38.977 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 223 | LYS | 1 | 0.855 | 0.913 | 39.889 | 7.801 | 7.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 224 | VAL | 0 | -0.039 | -0.027 | 42.439 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 225 | ALA | 0 | 0.059 | 0.032 | 43.964 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 226 | GLN | 0 | -0.078 | -0.044 | 45.967 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 227 | LYS | 1 | 0.932 | 0.982 | 48.314 | 6.379 | 6.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 228 | SER | 0 | -0.031 | -0.014 | 48.394 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 229 | TYR | 0 | -0.027 | -0.038 | 50.815 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 230 | GLY | 0 | 0.012 | 0.012 | 53.193 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 231 | ASN | 0 | 0.022 | 0.005 | 52.028 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 232 | GLU | -1 | -0.803 | -0.846 | 52.621 | -5.991 | -5.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 233 | LYS | 1 | 0.942 | 0.967 | 47.459 | 6.636 | 6.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 234 | ARG | 1 | 0.755 | 0.845 | 49.559 | 6.069 | 6.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 235 | PHE | 0 | 0.004 | 0.003 | 45.992 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 236 | PHE | 0 | -0.044 | -0.025 | 40.405 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 237 | CYS | -1 | -0.710 | -0.727 | 44.485 | -6.827 | -6.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 238 | PRO | 0 | -0.008 | -0.031 | 43.079 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 239 | PRO | 0 | -0.006 | 0.014 | 41.358 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 240 | PRO | 0 | -0.033 | -0.019 | 37.566 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 241 | CYS | 0 | -0.031 | 0.008 | 36.428 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 242 | ILE | 0 | 0.012 | -0.003 | 29.997 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 243 | TYR | 0 | -0.001 | 0.003 | 31.884 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 244 | LEU | 0 | -0.001 | 0.020 | 26.092 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 245 | ILE | 0 | -0.009 | -0.022 | 27.181 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 246 | GLY | 0 | 0.078 | 0.042 | 24.932 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 247 | GLN | 0 | -0.021 | -0.024 | 24.238 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 248 | GLY | 0 | 0.041 | 0.031 | 20.716 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 249 | TRP | 0 | 0.026 | -0.011 | 20.713 | -0.839 | -0.839 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 250 | LYS | 1 | 0.888 | 0.960 | 22.807 | 11.586 | 11.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 251 | LEU | 0 | 0.054 | 0.034 | 17.102 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 252 | LYS | 1 | 0.836 | 0.903 | 16.648 | 17.431 | 17.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 253 | LYS | 1 | 0.905 | 0.958 | 19.068 | 11.764 | 11.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 254 | ASP | -1 | -0.871 | -0.943 | 20.550 | -13.625 | -13.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 255 | ARG | 1 | 0.806 | 0.900 | 13.620 | 21.308 | 21.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 256 | VAL | 0 | 0.030 | 0.023 | 17.155 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 257 | ALA | 0 | -0.018 | -0.007 | 18.820 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 258 | GLN | 0 | -0.034 | -0.040 | 17.585 | 0.776 | 0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 259 | LEU | 0 | -0.020 | -0.014 | 13.339 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 260 | TYR | 0 | 0.035 | 0.023 | 17.038 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 261 | LYS | 1 | 0.916 | 0.963 | 20.517 | 14.634 | 14.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 262 | THR | 0 | -0.111 | -0.059 | 15.411 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 263 | LEU | -1 | -0.944 | -0.952 | 15.358 | -15.453 | -15.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 281 | GLN | 0 | 0.017 | 0.008 | 26.918 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 282 | GLN | 0 | 0.020 | -0.002 | 27.154 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 283 | ALA | 0 | 0.018 | 0.015 | 24.870 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 284 | THR | 0 | -0.019 | -0.010 | 22.683 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 285 | GLU | -1 | -0.935 | -0.958 | 24.546 | -10.087 | -10.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 286 | LEU | 0 | -0.020 | -0.019 | 24.947 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 287 | VAL | 0 | 0.051 | 0.032 | 27.019 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 288 | ALA | 0 | 0.000 | -0.003 | 27.545 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 289 | TYR | 0 | 0.005 | 0.011 | 29.021 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 290 | ILE | 0 | -0.009 | -0.006 | 31.143 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 291 | GLY | 0 | 0.050 | 0.026 | 33.641 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 292 | ILE | 0 | -0.050 | -0.021 | 34.801 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 293 | GLY | 0 | 0.061 | 0.034 | 34.282 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 294 | SER | 0 | -0.026 | -0.020 | 35.201 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 295 | ASP | -1 | -0.856 | -0.921 | 35.637 | -8.886 | -8.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 296 | THR | 0 | -0.071 | -0.034 | 37.927 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 297 | SER | 0 | -0.069 | -0.041 | 39.566 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 298 | GLU | -1 | -0.921 | -0.954 | 38.614 | -7.988 | -7.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 299 | ARG | 1 | 0.887 | 0.939 | 29.274 | 10.336 | 10.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 300 | GLN | 0 | 0.024 | 0.020 | 36.050 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 301 | GLN | 0 | -0.010 | -0.010 | 33.295 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 302 | LEU | 0 | -0.075 | -0.050 | 31.876 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 303 | ASP | -1 | -0.853 | -0.909 | 35.022 | -8.606 | -8.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 304 | PHE | -1 | -0.875 | -0.938 | 29.559 | -9.056 | -9.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 319 | PRO | 1 | 0.846 | 0.908 | 34.121 | 9.256 | 9.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 320 | ASN | 0 | 0.140 | 0.069 | 28.930 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 321 | ILE | 0 | -0.019 | -0.006 | 29.436 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 322 | TYR | 0 | -0.039 | -0.013 | 26.204 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 323 | ASP | -1 | -0.806 | -0.920 | 29.418 | -10.211 | -10.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 324 | TYR | 0 | -0.117 | -0.099 | 31.225 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 325 | CYS | 0 | 0.031 | 0.056 | 31.792 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 326 | ALA | 0 | -0.003 | -0.021 | 34.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 327 | ALA | 0 | 0.044 | 0.031 | 37.173 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 328 | LYS | 1 | 0.814 | 0.876 | 38.989 | 8.074 | 8.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 329 | THR | 0 | -0.014 | -0.016 | 42.105 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 330 | LEU | 0 | 0.038 | 0.041 | 37.679 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 331 | TYR | 0 | 0.024 | 0.001 | 42.158 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 332 | ILE | 0 | 0.032 | 0.024 | 42.537 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 333 | SER | 0 | 0.082 | 0.035 | 44.969 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 334 | ASP | -1 | -0.897 | -0.966 | 47.263 | -6.293 | -6.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 335 | SER | 0 | 0.023 | 0.024 | 47.464 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 336 | ASP | -1 | -0.747 | -0.850 | 42.180 | -7.686 | -7.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 337 | LYS | 1 | 0.825 | 0.892 | 45.400 | 6.541 | 6.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 338 | ARG | 1 | 0.797 | 0.883 | 37.697 | 8.258 | 8.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 339 | LYS | 1 | 0.915 | 0.951 | 43.833 | 6.820 | 6.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 340 | TYR | 0 | -0.062 | -0.049 | 40.559 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 341 | PHE | 0 | -0.001 | 0.013 | 38.484 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 342 | ASP | -1 | -0.886 | -0.935 | 33.369 | -9.509 | -9.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 343 | LEU | 0 | -0.005 | -0.013 | 34.540 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 344 | ASN | 0 | 0.042 | 0.020 | 27.867 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 345 | ALA | 0 | 0.008 | -0.005 | 29.867 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 346 | GLN | 0 | -0.031 | -0.031 | 24.492 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 347 | PHE | 0 | 0.023 | -0.001 | 24.620 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 348 | PHE | 0 | 0.023 | 0.008 | 23.209 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 349 | TYR | 0 | 0.024 | 0.009 | 19.829 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 350 | GLY | 0 | 0.020 | 0.013 | 24.078 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 351 | CYS | 0 | -0.062 | -0.027 | 20.986 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 352 | GLY | 0 | 0.020 | 0.019 | 23.624 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 353 | MET | 0 | -0.004 | -0.006 | 15.660 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 354 | GLU | -1 | -0.863 | -0.921 | 20.191 | -13.675 | -13.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 355 | ILE | 0 | -0.060 | -0.030 | 18.951 | -1.000 | -1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 356 | GLY | 0 | 0.042 | 0.007 | 19.769 | -0.826 | -0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 357 | GLY | 0 | -0.016 | 0.004 | 22.011 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 358 | PHE | 0 | -0.009 | -0.014 | 21.519 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 359 | VAL | 0 | 0.051 | 0.033 | 26.606 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 360 | SER | 0 | -0.012 | -0.013 | 29.794 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 361 | GLN | 0 | 0.012 | 0.009 | 32.205 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 362 | ARG | 1 | 0.913 | 0.961 | 34.885 | 8.138 | 8.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 363 | ILE | 0 | -0.012 | 0.000 | 37.551 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 364 | LYS | 1 | 0.810 | 0.884 | 40.820 | 6.813 | 6.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 365 | VAL | 0 | 0.027 | 0.017 | 44.115 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 366 | ILE | 0 | -0.040 | -0.020 | 46.367 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 367 | SER | 0 | 0.032 | 0.015 | 50.059 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 368 | LYS | 1 | 0.960 | 0.965 | 53.196 | 5.537 | 5.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 369 | PRO | 0 | 0.072 | 0.055 | 54.037 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 370 | SER | 0 | 0.014 | 0.004 | 54.840 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 371 | LYS | 1 | 0.914 | 0.949 | 56.588 | 5.500 | 5.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 372 | LYS | 1 | 0.851 | 0.928 | 59.724 | 5.272 | 5.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 373 | LYS | 1 | 0.850 | 0.911 | 61.102 | 5.118 | 5.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 374 | GLN | 0 | 0.122 | 0.092 | 62.446 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 375 | SER | 0 | 0.020 | -0.004 | 59.759 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 376 | MET | 0 | -0.015 | 0.002 | 56.063 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 377 | LYS | 1 | 0.997 | 0.983 | 57.085 | 5.121 | 5.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 378 | ASN | 0 | 0.036 | 0.035 | 54.141 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 379 | THR | 0 | 0.018 | -0.001 | 52.765 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 380 | ASP | -1 | -0.793 | -0.857 | 46.938 | -6.819 | -6.819 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 381 | CYS | 0 | -0.003 | -0.019 | 48.248 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 382 | LYS | 1 | 0.983 | 0.994 | 43.613 | 7.203 | 7.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 383 | TYR | 0 | 0.009 | 0.023 | 40.314 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 384 | LEU | 0 | -0.022 | -0.013 | 46.579 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 385 | CYS | 0 | -0.028 | -0.001 | 50.012 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 386 | ILE | 0 | 0.030 | 0.025 | 48.383 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 387 | ALA | 0 | 0.000 | 0.005 | 46.992 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 388 | SER | 0 | 0.047 | 0.026 | 47.532 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 389 | GLY | 0 | 0.034 | 0.031 | 44.761 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 390 | THR | 0 | -0.114 | -0.073 | 42.913 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 391 | LYS | 1 | 0.982 | 0.987 | 38.517 | 8.128 | 8.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 392 | VAL | 0 | -0.039 | -0.019 | 43.306 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 393 | ALA | 0 | 0.046 | 0.043 | 44.410 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 394 | LEU | 0 | -0.007 | -0.013 | 46.106 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 395 | PHE | 0 | 0.032 | 0.007 | 49.004 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 396 | ASN | 0 | -0.014 | -0.014 | 51.101 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 397 | ARG | 1 | 0.808 | 0.819 | 50.179 | 6.205 | 6.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 398 | LEU | 0 | 0.027 | 0.037 | 55.701 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 399 | ARG | 1 | 0.915 | 0.950 | 58.919 | 4.991 | 4.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 400 | SER | 0 | -0.022 | -0.010 | 57.874 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 401 | GLN | 0 | 0.010 | 0.017 | 57.071 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 402 | THR | 0 | 0.047 | 0.036 | 50.681 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 403 | VAL | 0 | 0.074 | 0.049 | 51.995 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 404 | SER | 0 | -0.047 | -0.036 | 53.012 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 405 | THR | 0 | -0.029 | -0.017 | 49.862 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 406 | ARG | 1 | 0.800 | 0.890 | 50.129 | 6.178 | 6.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 407 | TYR | 0 | -0.046 | -0.076 | 46.483 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 408 | LEU | 0 | 0.006 | 0.013 | 48.432 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 409 | HIS | 0 | 0.013 | -0.013 | 41.590 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 410 | VAL | 0 | 0.006 | 0.015 | 43.441 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 411 | GLU | -1 | -0.915 | -0.956 | 43.406 | -7.451 | -7.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 412 | GLY | 0 | 0.027 | 0.012 | 43.930 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 413 | ASN | 0 | -0.038 | -0.020 | 44.266 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 414 | ALA | 0 | 0.041 | 0.033 | 46.409 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 415 | PHE | 0 | 0.012 | -0.004 | 48.104 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 416 | HIS | 1 | 0.833 | 0.904 | 45.791 | 7.007 | 7.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 417 | ALA | 0 | 0.023 | 0.008 | 49.561 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 418 | SER | 0 | 0.012 | 0.009 | 44.969 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 419 | SER | 0 | 0.032 | 0.008 | 47.452 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 420 | THR | 0 | -0.005 | 0.003 | 42.131 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 421 | LYS | 1 | 0.945 | 0.998 | 37.957 | 8.163 | 8.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 422 | TRP | 0 | -0.018 | -0.027 | 39.680 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 423 | GLY | 0 | 0.020 | 0.018 | 41.507 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 424 | ALA | 0 | 0.006 | 0.009 | 39.838 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 425 | PHE | 0 | 0.012 | 0.011 | 41.920 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 426 | THR | 0 | 0.000 | -0.008 | 42.477 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 427 | ILE | 0 | -0.035 | -0.009 | 44.528 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 428 | HIS | 0 | 0.052 | 0.023 | 45.182 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 429 | LEU | 0 | -0.048 | -0.027 | 49.765 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 430 | PHE | 0 | 0.011 | -0.007 | 52.543 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 431 | ASP | -1 | -0.858 | -0.945 | 54.744 | -5.593 | -5.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 432 | ASP | -1 | -0.938 | -0.971 | 56.590 | -5.110 | -5.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 433 | GLU | -1 | -0.917 | -0.952 | 55.950 | -5.478 | -5.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 434 | ARG | 1 | 0.736 | 0.860 | 55.645 | 5.473 | 5.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 435 | GLY | 0 | 0.118 | 0.056 | 58.581 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 436 | LEU | 0 | -0.031 | -0.018 | 61.342 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 437 | GLN | 0 | 0.051 | 0.022 | 62.335 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 438 | GLU | -1 | -0.809 | -0.891 | 55.475 | -5.771 | -5.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 439 | THR | 0 | -0.007 | -0.014 | 54.615 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 440 | ASP | -1 | -0.887 | -0.931 | 50.008 | -6.212 | -6.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 441 | ASN | 0 | -0.044 | -0.016 | 50.310 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 442 | PHE | 0 | 0.003 | -0.015 | 48.876 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 443 | ALA | 0 | 0.053 | 0.043 | 50.839 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 444 | VAL | 0 | -0.049 | -0.033 | 47.629 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 445 | ARG | 1 | 0.947 | 0.991 | 51.111 | 5.664 | 5.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 446 | ASP | -1 | -0.853 | -0.913 | 48.016 | -6.663 | -6.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 447 | GLY | 0 | -0.016 | -0.016 | 50.276 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 448 | PHE | 0 | -0.047 | -0.044 | 49.419 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 449 | VAL | 0 | 0.031 | 0.022 | 51.644 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 450 | TYR | 0 | 0.012 | 0.017 | 54.373 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 451 | TYR | 0 | -0.005 | -0.017 | 57.356 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 452 | GLY | 0 | 0.008 | 0.009 | 60.242 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 453 | SER | 0 | -0.029 | -0.024 | 56.988 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 454 | VAL | 0 | -0.017 | -0.010 | 57.437 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 455 | VAL | 0 | 0.005 | -0.006 | 52.410 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 456 | LYS | 1 | 0.813 | 0.918 | 50.763 | 6.145 | 6.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 457 | LEU | 0 | -0.017 | -0.011 | 48.778 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 458 | VAL | 0 | 0.041 | 0.010 | 44.143 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 459 | ASP | -1 | -0.798 | -0.886 | 42.041 | -7.805 | -7.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 460 | SER | 0 | -0.110 | -0.070 | 38.879 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 461 | VAL | 0 | -0.042 | -0.007 | 36.482 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 462 | THR | 0 | -0.034 | -0.055 | 38.010 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 463 | GLY | 0 | 0.024 | 0.025 | 40.736 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 464 | ILE | 0 | -0.012 | 0.005 | 42.624 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 465 | ALA | 0 | 0.007 | -0.003 | 45.904 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 466 | LEU | 0 | -0.029 | 0.000 | 48.740 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 467 | PRO | 0 | 0.035 | 0.015 | 52.122 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 468 | ARG | 1 | 0.827 | 0.924 | 54.863 | 5.369 | 5.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 469 | LEU | 0 | -0.011 | 0.002 | 54.573 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 470 | ARG | 1 | 0.922 | 0.972 | 57.500 | 5.032 | 5.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 471 | ILE | 0 | -0.014 | 0.014 | 54.586 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 472 | ARG | 1 | 0.904 | 0.941 | 58.405 | 5.069 | 5.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 473 | LYS | 1 | 0.865 | 0.947 | 58.743 | 5.398 | 5.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 474 | VAL | 0 | 0.015 | -0.003 | 60.642 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 475 | ASP | -1 | -0.928 | -0.981 | 62.690 | -5.024 | -5.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 476 | LYS | 1 | 0.924 | 0.968 | 64.631 | 4.940 | 4.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 477 | GLN | 0 | -0.010 | -0.010 | 64.637 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 478 | GLN | 0 | 0.027 | 0.030 | 65.934 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 479 | VAL | 0 | 0.016 | 0.007 | 63.857 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 480 | ILE | 0 | -0.031 | -0.020 | 64.986 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 481 | LEU | 0 | -0.022 | -0.026 | 65.723 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 482 | ASP | -1 | -0.868 | -0.941 | 67.821 | -4.571 | -4.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 483 | ALA | 0 | 0.011 | 0.005 | 67.821 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 484 | SER | 0 | 0.015 | 0.007 | 68.013 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 485 | CYS | 0 | 0.007 | -0.001 | 64.089 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 486 | SER | 0 | -0.028 | -0.029 | 62.799 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 487 | GLU | -1 | -0.940 | -0.959 | 62.700 | -4.844 | -4.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 488 | GLU | -1 | -0.865 | -0.934 | 59.770 | -5.356 | -5.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 489 | PRO | 0 | -0.036 | -0.026 | 55.862 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 490 | VAL | 0 | -0.007 | -0.001 | 53.472 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 491 | SER | 0 | -0.035 | -0.042 | 52.721 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 492 | GLN | 0 | 0.020 | 0.005 | 47.602 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 493 | LEU | 0 | -0.018 | -0.021 | 49.512 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 494 | HIS | 0 | -0.045 | 0.004 | 52.319 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 495 | LYS | 1 | 0.850 | 0.935 | 55.065 | 5.728 | 5.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 496 | CYS | 0 | -0.041 | -0.016 | 55.602 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 497 | ALA | 0 | 0.063 | 0.029 | 58.357 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 498 | PHE | 0 | 0.034 | 0.006 | 53.383 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 499 | GLN | 0 | 0.076 | 0.046 | 58.823 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 500 | MET | 0 | 0.002 | 0.000 | 59.649 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 501 | ILE | 0 | -0.065 | -0.036 | 60.174 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 502 | ASP | -1 | -0.877 | -0.933 | 62.723 | -5.046 | -5.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 503 | ASN | 0 | 0.040 | 0.013 | 65.338 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 504 | GLU | -1 | -0.902 | -0.950 | 65.965 | -4.735 | -4.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 505 | LEU | 0 | -0.011 | -0.005 | 66.886 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 506 | VAL | 0 | -0.040 | -0.006 | 62.928 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 507 | TYR | 0 | -0.030 | -0.041 | 61.566 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 508 | LEU | 0 | 0.015 | 0.017 | 53.799 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 509 | CYS | 0 | -0.072 | -0.021 | 58.481 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 510 | LEU | 0 | -0.012 | 0.006 | 54.283 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 511 | SER | 0 | 0.008 | -0.004 | 57.449 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 512 | HIS | 0 | -0.007 | -0.015 | 57.006 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 513 | ASP | -1 | -0.837 | -0.902 | 51.773 | -6.244 | -6.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 514 | LYS | 1 | 0.969 | 0.991 | 52.497 | 5.665 | 5.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 515 | ILE | 0 | -0.005 | 0.005 | 52.271 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 516 | ILE | 0 | -0.020 | -0.013 | 55.325 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 517 | GLN | 0 | 0.043 | 0.022 | 58.776 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 518 | HIS | 0 | -0.008 | -0.011 | 61.224 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 519 | GLN | 0 | 0.008 | 0.007 | 64.005 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 520 | ALA | 0 | -0.033 | -0.015 | 67.004 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 521 | THR | 0 | -0.006 | -0.001 | 68.620 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 522 | ALA | 0 | 0.009 | -0.001 | 72.010 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 523 | ILE | 0 | -0.050 | -0.018 | 73.001 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 524 | ASN | 0 | 0.024 | 0.000 | 74.537 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 525 | GLU | -1 | -0.828 | -0.928 | 74.061 | -4.259 | -4.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 526 | HIS | 1 | 0.853 | 0.948 | 72.118 | 4.258 | 4.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 527 | ARG | 1 | 0.915 | 0.948 | 69.151 | 4.570 | 4.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 528 | HIS | 0 | 0.076 | 0.066 | 68.085 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 529 | GLN | 0 | -0.014 | -0.003 | 68.706 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 530 | ILE | 0 | 0.036 | 0.019 | 62.846 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 531 | ASN | 0 | 0.021 | 0.000 | 63.552 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 532 | ASP | -1 | -0.805 | -0.932 | 61.101 | -5.398 | -5.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 533 | GLY | 0 | 0.034 | 0.045 | 59.274 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 534 | ALA | 0 | 0.037 | 0.010 | 58.758 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 535 | ALA | 0 | -0.029 | -0.002 | 59.330 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 536 | TRP | 0 | -0.002 | -0.004 | 52.151 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 537 | THR | 0 | -0.076 | -0.040 | 51.975 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 538 | ILE | 0 | 0.002 | 0.015 | 50.244 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 539 | ILE | 0 | 0.000 | -0.012 | 46.278 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 540 | SER | 0 | 0.033 | 0.019 | 44.621 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 541 | THR | 0 | -0.086 | -0.042 | 40.859 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 542 | ASP | -1 | -0.815 | -0.917 | 37.335 | -8.398 | -8.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 543 | LYS | 1 | 0.865 | 0.945 | 31.565 | 9.922 | 9.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 544 | ALA | 0 | 0.003 | 0.027 | 30.094 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 545 | GLU | -1 | -0.832 | -0.907 | 26.978 | -10.816 | -10.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 546 | TYR | 0 | -0.008 | -0.020 | 23.406 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 547 | ARG | 1 | 0.804 | 0.880 | 21.573 | 12.347 | 12.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 548 | PHE | 0 | 0.029 | 0.009 | 16.911 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 549 | PHE | 0 | 0.041 | 0.024 | 14.170 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 550 | GLU | -1 | -0.780 | -0.865 | 12.580 | -21.559 | -21.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 551 | ALA | 0 | 0.056 | 0.043 | 10.443 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 552 | MET | 0 | -0.052 | -0.009 | 4.960 | 2.341 | 2.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 553 | GLY | 0 | 0.012 | 0.014 | 7.787 | -3.496 | -3.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 554 | GLN | 0 | -0.005 | -0.013 | 10.364 | 1.479 | 1.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 555 | VAL | 0 | -0.015 | 0.014 | 9.028 | -2.591 | -2.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 556 | ALA | 0 | 0.001 | -0.007 | 9.918 | 2.002 | 2.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 557 | ASN | 0 | -0.009 | 0.007 | 10.988 | 2.801 | 2.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 558 | PRO | 0 | 0.053 | 0.027 | 13.972 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 559 | ILE | 0 | 0.037 | 0.026 | 15.441 | -0.872 | -0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 560 | SER | 0 | -0.034 | 0.033 | 17.379 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 561 | PRO | 0 | 0.000 | -0.016 | 18.536 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 562 | CYS | 0 | 0.003 | -0.001 | 19.293 | -0.857 | -0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 563 | PRO | 0 | -0.022 | 0.011 | 18.084 | 0.711 | 0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 564 | VAL | 0 | -0.022 | -0.015 | 21.343 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 565 | VAL | 0 | -0.014 | -0.008 | 22.413 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 566 | GLY | 0 | -0.031 | -0.016 | 25.151 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 567 | SER | 0 | -0.030 | -0.033 | 28.259 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 568 | LEU | 0 | 0.008 | 0.010 | 24.692 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 569 | GLU | -1 | -0.871 | -0.907 | 28.057 | -9.078 | -9.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 570 | VAL | 0 | -0.034 | -0.023 | 28.120 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 571 | ASP | -1 | -0.858 | -0.919 | 29.808 | -8.932 | -8.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 572 | GLY | 0 | 0.019 | 0.011 | 30.437 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 573 | HIS | 1 | 0.808 | 0.880 | 32.173 | 8.552 | 8.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 574 | GLY | 0 | 0.064 | 0.035 | 31.014 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 575 | GLU | -1 | -0.901 | -0.955 | 27.679 | -9.890 | -9.890 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 576 | ALA | 0 | -0.033 | -0.007 | 27.542 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 577 | SER | 0 | -0.066 | -0.020 | 28.005 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 578 | ARG | 1 | 0.874 | 0.925 | 23.330 | 11.580 | 11.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 579 | VAL | 0 | 0.025 | 0.005 | 23.537 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 580 | GLU | -1 | -0.858 | -0.911 | 24.466 | -11.231 | -11.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 581 | LEU | 0 | -0.022 | -0.012 | 20.648 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 582 | HIS | 1 | 0.859 | 0.911 | 24.950 | 10.179 | 10.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 583 | GLY | 0 | 0.000 | -0.024 | 25.832 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 584 | ARG | 1 | 0.852 | 0.930 | 25.341 | 11.903 | 11.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 585 | ASP | -1 | -0.805 | -0.882 | 22.728 | -12.745 | -12.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 586 | PHE | 0 | -0.043 | -0.012 | 20.017 | -0.894 | -0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 587 | LYS | 1 | 0.983 | 0.977 | 16.764 | 17.594 | 17.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 588 | PRO | 0 | -0.003 | -0.013 | 15.857 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 589 | ASN | 0 | -0.030 | 0.000 | 11.411 | 1.044 | 1.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 590 | LEU | 0 | -0.003 | 0.004 | 11.882 | -1.411 | -1.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 591 | LYS | 1 | 0.942 | 0.977 | 9.811 | 25.497 | 25.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 592 | VAL | 0 | 0.028 | 0.003 | 13.722 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 593 | TRP | 0 | -0.031 | -0.029 | 9.110 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 594 | PHE | 0 | 0.071 | 0.028 | 15.903 | 0.779 | 0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 595 | GLY | 0 | 0.043 | 0.010 | 18.251 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 596 | ALA | 0 | 0.006 | -0.011 | 15.051 | -0.891 | -0.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 597 | THR | 0 | -0.005 | 0.003 | 14.339 | -0.821 | -0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 598 | PRO | 0 | -0.032 | -0.001 | 10.773 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 599 | VAL | 0 | 0.020 | 0.004 | 13.433 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 600 | GLU | -1 | -0.870 | -0.920 | 15.129 | -17.030 | -17.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 601 | THR | 0 | -0.041 | -0.025 | 15.349 | 0.958 | 0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 602 | THR | 0 | -0.036 | -0.011 | 16.596 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 603 | PHE | 0 | 0.013 | 0.000 | 18.150 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 604 | ARG | 1 | 0.858 | 0.943 | 19.900 | 11.610 | 11.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 605 | SER | 0 | -0.021 | -0.057 | 23.684 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 606 | GLU | -1 | -0.905 | -0.951 | 22.620 | -13.471 | -13.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 607 | GLU | -1 | -0.887 | -0.906 | 23.957 | -11.273 | -11.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 608 | SER | 0 | -0.068 | -0.055 | 24.857 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 609 | LEU | 0 | 0.045 | 0.024 | 18.717 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 610 | HIS | 0 | 0.004 | -0.006 | 21.440 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 611 | CYS | 0 | -0.016 | 0.005 | 19.560 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 612 | SER | 0 | 0.016 | -0.004 | 20.395 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 613 | ILE | 0 | 0.019 | 0.014 | 21.854 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 614 | PRO | 0 | 0.008 | 0.027 | 19.705 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 615 | PRO | 0 | 0.050 | 0.021 | 21.742 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 616 | VAL | 0 | 0.048 | 0.013 | 23.094 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 617 | SER | 0 | -0.009 | -0.014 | 24.454 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 618 | GLN | 0 | -0.005 | 0.010 | 17.726 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 619 | VAL | 0 | -0.007 | 0.011 | 19.427 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 620 | ARG | 1 | 0.830 | 0.920 | 20.647 | 10.351 | 10.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 621 | ASN | 0 | 0.055 | 0.033 | 18.882 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 622 | GLU | -1 | -0.862 | -0.940 | 22.955 | -11.822 | -11.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 623 | GLN | 0 | -0.037 | -0.022 | 19.536 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 624 | THR | 0 | -0.021 | -0.024 | 19.016 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 625 | HIS | 0 | 0.027 | 0.026 | 22.150 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 626 | TRP | 0 | -0.023 | -0.013 | 22.112 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 627 | MET | 0 | -0.028 | 0.006 | 19.814 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 628 | PHE | 0 | 0.021 | 0.009 | 19.288 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 629 | THR | 0 | -0.016 | -0.024 | 25.407 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 630 | ASN | 0 | 0.033 | 0.017 | 29.158 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 631 | ARG | 1 | 0.870 | 0.913 | 30.427 | 9.613 | 9.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 632 | THR | 0 | -0.025 | 0.003 | 34.487 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 633 | THR | 0 | -0.024 | -0.044 | 35.216 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 634 | GLY | 0 | -0.015 | 0.006 | 34.227 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 635 | ASP | -1 | -0.876 | -0.916 | 32.090 | -8.982 | -8.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 636 | VAL | 0 | -0.053 | -0.024 | 25.980 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 637 | GLU | -1 | -0.874 | -0.930 | 27.350 | -9.597 | -9.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 638 | VAL | 0 | -0.004 | -0.007 | 21.833 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 639 | PRO | 0 | -0.010 | 0.008 | 20.430 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 640 | ILE | 0 | 0.034 | 0.015 | 20.331 | -0.691 | -0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 641 | SER | 0 | -0.055 | -0.009 | 16.329 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 642 | LEU | 0 | 0.010 | 0.013 | 16.028 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 643 | VAL | 0 | -0.041 | -0.025 | 9.776 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 644 | ARG | 1 | 0.788 | 0.880 | 11.123 | 23.170 | 23.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 645 | ASP | -1 | -0.865 | -0.942 | 6.850 | -32.187 | -32.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 646 | ASP | -1 | -0.830 | -0.916 | 5.826 | -35.506 | -35.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 647 | GLY | 0 | 0.033 | 0.011 | 7.434 | -1.295 | -1.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 648 | VAL | 0 | -0.062 | -0.029 | 8.143 | 2.478 | 2.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 649 | VAL | 0 | -0.014 | -0.003 | 11.883 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 650 | TYR | 0 | 0.015 | -0.019 | 13.839 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 651 | SER | 0 | -0.035 | -0.047 | 17.430 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 652 | SER | 0 | -0.007 | -0.030 | 20.043 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 653 | GLY | 0 | -0.018 | -0.001 | 22.285 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 654 | LEU | 0 | 0.002 | 0.004 | 24.545 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 655 | THR | 0 | -0.010 | -0.010 | 24.195 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 656 | PHE | 0 | 0.011 | 0.010 | 24.736 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 657 | SER | 0 | 0.060 | 0.029 | 26.637 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 658 | TYR | 0 | -0.019 | -0.045 | 23.728 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 659 | LYS | 1 | 0.871 | 0.956 | 29.818 | 8.637 | 8.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 660 | SER | 0 | -0.052 | -0.030 | 31.156 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 661 | LEU | -1 | -0.858 | -0.915 | 28.674 | -8.677 | -8.677 | 0.000 | 0.000 | 0.000 | 0.000 |