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: LNKL9
Calculation Name: 4MZD-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4MZD
Chain ID: A
UniProt ID: Q07596
Base Structure: X-ray
Registration Date: 2023-09-23
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptHSide |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 356 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -5811641.477416 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5675746.335287 |
| FMO2-HF: Total energy | -135895.14213 |
| FMO2-MP2: Total energy | -136296.957392 |
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:224:SER)
Summations of interaction energy for
fragment #1(A:224:SER)
| 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. |
| -10.109 | -7.093 | 0.066 | -1.443 | -1.64 | -0.008 |
Interaction energy analysis for fragmet #1(A:224:SER)
| 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 | 226 | ASP | -1 | -0.853 | -0.916 | 2.956 | -7.956 | -5.019 | 0.068 | -1.435 | -1.571 | -0.008 |
| 4 | A | 227 | PHE | 0 | 0.001 | -0.008 | 4.952 | 0.799 | 0.889 | -0.001 | -0.003 | -0.086 | 0.000 |
| 5 | A | 228 | TRP | 0 | 0.040 | 0.018 | 6.870 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 229 | ASP | -1 | -0.862 | -0.929 | 8.729 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 230 | TYR | 0 | -0.064 | -0.029 | 11.203 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 231 | GLN | 0 | -0.016 | -0.003 | 10.481 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 232 | TRP | 0 | 0.002 | -0.007 | 13.829 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 233 | ASP | -1 | -0.799 | -0.907 | 16.408 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 234 | MET | 0 | 0.011 | 0.007 | 12.891 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 235 | LYS | 1 | 0.823 | 0.931 | 11.663 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 236 | TYR | 0 | -0.004 | 0.004 | 14.928 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 237 | VAL | 0 | -0.002 | -0.001 | 17.304 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 238 | THR | 0 | -0.027 | -0.025 | 13.601 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 239 | ASN | 0 | 0.011 | 0.006 | 15.641 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 240 | ASN | 0 | -0.042 | -0.042 | 12.867 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 241 | GLY | 0 | 0.040 | 0.021 | 10.903 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 242 | GLU | -1 | -0.856 | -0.915 | 11.785 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 243 | SER | 0 | 0.009 | -0.021 | 14.362 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 244 | TYR | 0 | -0.076 | -0.052 | 9.658 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 245 | ALA | 0 | -0.012 | 0.003 | 12.089 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 246 | LEU | 0 | -0.045 | -0.010 | 13.232 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 247 | TYR | 0 | -0.104 | -0.078 | 15.497 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 248 | GLN | 0 | 0.021 | 0.020 | 12.370 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 249 | PRO | 0 | -0.016 | -0.002 | 14.655 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 250 | SER | 0 | -0.039 | -0.041 | 17.083 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 251 | LYS | 1 | 0.953 | 0.959 | 16.149 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 252 | LYS | 1 | 0.864 | 0.941 | 20.725 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 253 | ILE | 0 | -0.065 | -0.004 | 20.592 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 254 | SER | 0 | 0.025 | -0.013 | 21.765 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 255 | VAL | 0 | -0.041 | -0.013 | 21.272 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 256 | GLY | 0 | -0.003 | 0.006 | 23.514 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 257 | ILE | 0 | -0.011 | -0.015 | 20.879 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 258 | ILE | 0 | -0.031 | -0.010 | 25.584 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 259 | ASP | -1 | -0.770 | -0.875 | 26.242 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 260 | SER | 0 | 0.000 | -0.034 | 26.955 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 261 | GLY | 0 | 0.009 | 0.017 | 26.710 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 262 | ILE | 0 | -0.044 | -0.036 | 19.189 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 263 | MET | 0 | 0.004 | 0.031 | 19.580 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 264 | GLU | -1 | -0.926 | -0.974 | 19.193 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 265 | GLU | -1 | -0.897 | -0.961 | 18.091 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 266 | HIS | 0 | -0.009 | -0.006 | 12.645 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 267 | PRO | 0 | 0.024 | 0.012 | 10.639 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 268 | ASP | -1 | -0.783 | -0.869 | 9.175 | -1.841 | -1.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 269 | LEU | 0 | -0.008 | -0.027 | 11.229 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 270 | SER | 0 | 0.047 | 0.047 | 14.072 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 271 | ASN | 0 | -0.029 | -0.024 | 11.501 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 272 | SER | 0 | -0.061 | -0.051 | 14.497 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 273 | LEU | 0 | -0.025 | 0.001 | 16.207 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 274 | GLY | 0 | -0.006 | -0.006 | 19.686 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 275 | ASN | 0 | -0.039 | -0.020 | 22.504 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 276 | TYR | 0 | -0.058 | -0.021 | 25.846 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 277 | PHE | 0 | 0.056 | 0.030 | 26.797 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 278 | LYS | 1 | 0.809 | 0.897 | 28.911 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 279 | ASN | 0 | 0.047 | 0.039 | 31.444 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 280 | LEU | 0 | -0.096 | -0.059 | 33.171 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 281 | VAL | 0 | 0.013 | 0.020 | 34.208 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 282 | PRO | 0 | -0.020 | 0.003 | 36.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 283 | LYS | 1 | 0.976 | 0.968 | 39.928 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 284 | GLY | 0 | -0.005 | 0.005 | 41.150 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 285 | GLY | 0 | 0.011 | 0.007 | 39.042 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 286 | PHE | 0 | -0.043 | -0.050 | 39.303 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 287 | ASP | -1 | -0.839 | -0.908 | 41.035 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 288 | ASN | 0 | -0.083 | -0.051 | 43.781 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 289 | GLU | -1 | -0.907 | -0.941 | 41.864 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 290 | GLU | -1 | -0.779 | -0.878 | 36.496 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 291 | PRO | 0 | -0.019 | -0.013 | 40.343 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 292 | ASP | -1 | -0.893 | -0.943 | 36.637 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 293 | GLU | -1 | -0.765 | -0.838 | 34.268 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 294 | THR | 0 | 0.038 | -0.001 | 36.477 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 295 | GLY | 0 | -0.009 | 0.002 | 38.033 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 296 | ASN | 0 | -0.021 | -0.004 | 35.699 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 297 | PRO | 0 | 0.047 | 0.015 | 35.279 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 298 | SER | 0 | 0.003 | -0.023 | 32.095 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 299 | ASP | -1 | -0.847 | -0.907 | 30.736 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 300 | ILE | 0 | -0.019 | -0.010 | 25.638 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 301 | VAL | 0 | 0.084 | 0.042 | 25.822 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 302 | ASP | -1 | -0.758 | -0.822 | 24.102 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 303 | LYS | 1 | 0.849 | 0.923 | 26.015 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 304 | MET | 0 | -0.072 | -0.015 | 27.709 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 305 | GLY | 0 | 0.031 | 0.021 | 23.661 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 306 | HIS | 1 | 0.788 | 0.861 | 23.039 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 307 | GLY | 0 | 0.030 | 0.012 | 23.699 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 308 | THR | 0 | -0.005 | -0.035 | 18.634 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 309 | GLU | -1 | -0.818 | -0.882 | 19.053 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 310 | VAL | 0 | -0.073 | -0.045 | 19.370 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 311 | ALA | 0 | 0.009 | 0.002 | 18.952 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 312 | GLY | 0 | 0.042 | 0.025 | 15.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 313 | GLN | 0 | -0.016 | -0.021 | 14.810 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 314 | ILE | 0 | -0.038 | -0.012 | 16.672 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 315 | THR | 0 | -0.019 | -0.020 | 14.011 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 316 | ALA | 0 | 0.056 | 0.078 | 11.436 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 317 | ASN | 0 | -0.029 | -0.035 | 7.347 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 318 | GLY | 0 | 0.041 | 0.026 | 6.010 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 319 | ASN | 0 | -0.024 | -0.004 | 5.676 | -1.990 | -2.001 | -0.001 | -0.005 | 0.017 | 0.000 |
| 97 | A | 320 | ILE | 0 | -0.039 | 0.009 | 6.917 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 321 | LEU | 0 | -0.038 | -0.021 | 6.137 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 322 | GLY | 0 | 0.055 | 0.041 | 9.804 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 323 | VAL | 0 | -0.013 | -0.009 | 12.622 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 324 | ALA | 0 | -0.060 | -0.024 | 14.537 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 325 | PRO | 0 | -0.024 | 0.000 | 9.527 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 326 | GLY | 0 | -0.005 | -0.008 | 11.641 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 327 | ILE | 0 | -0.060 | -0.025 | 13.044 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 328 | THR | 0 | -0.001 | -0.002 | 16.527 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 329 | VAL | 0 | -0.001 | 0.000 | 18.687 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 330 | ASN | 0 | 0.002 | -0.001 | 21.011 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 331 | ILE | 0 | 0.023 | 0.019 | 21.869 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 332 | TYR | 0 | -0.059 | -0.074 | 25.951 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 333 | ARG | 1 | 0.742 | 0.849 | 29.211 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 334 | VAL | 0 | -0.020 | -0.020 | 30.568 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 335 | PHE | 0 | -0.008 | -0.001 | 30.901 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 336 | GLY | 0 | 0.054 | 0.039 | 32.021 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 337 | GLU | -1 | -0.899 | -0.972 | 31.873 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 338 | ASN | 0 | -0.021 | -0.016 | 33.540 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 339 | LEU | 0 | -0.084 | -0.027 | 34.814 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 340 | SER | 0 | -0.001 | -0.025 | 35.292 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 341 | LYS | 1 | 0.825 | 0.903 | 37.420 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 342 | SER | 0 | -0.007 | -0.036 | 38.776 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 343 | GLU | -1 | -0.858 | -0.903 | 39.921 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 344 | TRP | 0 | 0.054 | 0.016 | 36.574 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 345 | VAL | 0 | 0.029 | 0.020 | 34.268 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 346 | ALA | 0 | -0.012 | -0.011 | 35.847 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 347 | ARG | 1 | 0.786 | 0.871 | 37.933 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 348 | ALA | 0 | 0.028 | 0.014 | 32.653 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 349 | ILE | 0 | -0.010 | -0.001 | 33.301 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 350 | ARG | 1 | 0.889 | 0.940 | 34.334 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 351 | ARG | 1 | 0.819 | 0.904 | 33.061 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 352 | ALA | 0 | 0.055 | 0.031 | 29.883 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 353 | ALA | 0 | 0.019 | 0.006 | 31.001 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 354 | ASP | -1 | -0.892 | -0.922 | 33.312 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 355 | ASP | -1 | -0.805 | -0.860 | 30.058 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 356 | GLY | 0 | -0.031 | -0.001 | 29.945 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 357 | ASN | 0 | 0.013 | 0.032 | 26.214 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 358 | LYS | 1 | 0.897 | 0.958 | 27.331 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 359 | VAL | 0 | 0.014 | 0.022 | 24.970 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 360 | ILE | 0 | -0.008 | 0.003 | 26.529 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 361 | ASN | 0 | 0.046 | 0.034 | 24.685 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 362 | ILE | 0 | 0.010 | -0.006 | 26.935 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 363 | SER | 0 | -0.018 | 0.002 | 25.340 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 364 | ALA | 0 | 0.037 | 0.005 | 28.474 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 365 | GLY | 0 | 0.013 | 0.009 | 31.986 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 366 | GLN | 0 | 0.030 | 0.019 | 35.539 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 367 | TYR | 0 | -0.040 | -0.039 | 37.963 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 368 | LEU | 0 | -0.035 | -0.003 | 42.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 369 | MET | 0 | 0.007 | 0.016 | 44.884 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 370 | ILE | 0 | -0.029 | -0.022 | 46.570 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 371 | SER | 0 | 0.015 | 0.013 | 49.532 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 372 | GLY | 0 | 0.069 | 0.033 | 52.918 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 373 | SER | 0 | -0.027 | -0.021 | 55.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 374 | TYR | 0 | 0.028 | -0.008 | 48.549 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 375 | ASP | -1 | -0.819 | -0.923 | 55.271 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 376 | ASP | -1 | -0.792 | -0.853 | 54.951 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 377 | GLY | 0 | -0.044 | -0.024 | 58.088 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 378 | THR | 0 | -0.047 | -0.022 | 54.488 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 379 | ASN | 0 | -0.009 | -0.032 | 51.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 380 | ASP | -1 | -0.698 | -0.820 | 46.950 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 381 | TYR | 0 | 0.020 | 0.005 | 47.553 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 382 | GLN | 0 | 0.007 | 0.000 | 48.318 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 383 | GLU | -1 | -0.737 | -0.843 | 43.621 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 384 | TYR | 0 | 0.021 | 0.008 | 43.645 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 385 | LEU | 0 | -0.024 | -0.019 | 44.078 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 386 | ASN | 0 | 0.015 | 0.014 | 43.802 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 387 | TYR | 0 | -0.003 | -0.020 | 37.181 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 388 | LYS | 1 | 0.935 | 0.988 | 40.455 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 389 | SER | 0 | -0.011 | 0.006 | 42.145 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 390 | ALA | 0 | -0.003 | -0.002 | 38.508 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 391 | ILE | 0 | 0.018 | 0.005 | 36.630 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 392 | ASN | 0 | 0.010 | 0.005 | 38.259 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 393 | TYR | 0 | -0.091 | -0.064 | 38.109 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 394 | ALA | 0 | 0.038 | 0.007 | 34.528 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 395 | THR | 0 | 0.011 | 0.003 | 35.831 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 396 | ALA | 0 | -0.046 | -0.014 | 37.371 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 397 | LYS | 1 | 0.842 | 0.934 | 35.759 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 398 | GLY | 0 | -0.020 | -0.015 | 34.602 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 399 | SER | 0 | -0.063 | -0.050 | 31.147 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 400 | ILE | 0 | -0.026 | -0.008 | 29.121 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 401 | VAL | 0 | -0.008 | -0.007 | 30.107 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 402 | VAL | 0 | 0.021 | 0.017 | 26.506 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 403 | ALA | 0 | 0.002 | -0.007 | 29.109 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 404 | ALA | 0 | 0.014 | 0.016 | 28.931 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 405 | LEU | 0 | -0.027 | -0.014 | 30.530 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 406 | GLY | 0 | -0.001 | -0.014 | 32.347 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 407 | ASN | 0 | -0.049 | -0.023 | 30.160 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 408 | ASP | -1 | -0.775 | -0.869 | 33.771 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 409 | SER | 0 | -0.023 | -0.017 | 36.140 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 410 | LEU | 0 | -0.031 | -0.008 | 37.598 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 411 | ASN | 0 | 0.060 | 0.036 | 38.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 412 | ILE | 0 | 0.011 | -0.012 | 38.759 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 413 | GLN | 0 | -0.021 | -0.029 | 41.524 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 414 | ASP | -1 | -0.839 | -0.878 | 44.220 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 415 | ASN | 0 | 0.017 | -0.015 | 46.231 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 416 | GLN | 0 | 0.005 | -0.001 | 48.144 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 417 | THR | 0 | 0.002 | -0.022 | 44.480 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 418 | MET | 0 | -0.032 | 0.005 | 41.608 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 419 | ILE | 0 | -0.017 | -0.007 | 45.844 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 420 | ASN | 0 | -0.003 | -0.006 | 48.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 421 | PHE | 0 | -0.007 | 0.002 | 40.560 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 422 | LEU | 0 | 0.015 | -0.006 | 44.823 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 423 | LYS | 1 | 0.904 | 0.957 | 47.348 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 424 | ARG | 1 | 0.903 | 0.976 | 42.450 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 425 | PHE | 0 | -0.077 | -0.030 | 42.860 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 426 | ARG | 1 | 0.791 | 0.881 | 43.891 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 427 | SER | 0 | 0.052 | 0.035 | 50.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 428 | ILE | 0 | -0.035 | -0.018 | 50.186 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 429 | LYS | 1 | 0.850 | 0.920 | 54.630 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 430 | VAL | 0 | -0.037 | -0.018 | 57.250 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 431 | PRO | 0 | 0.013 | 0.000 | 53.577 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 432 | GLY | 0 | 0.045 | 0.018 | 52.602 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 433 | LYS | 1 | 0.860 | 0.933 | 45.113 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 434 | VAL | 0 | 0.009 | 0.004 | 44.310 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 435 | VAL | 0 | -0.020 | -0.010 | 42.489 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 436 | ASP | -1 | -0.718 | -0.836 | 37.025 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 437 | ALA | 0 | -0.024 | 0.007 | 38.716 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 438 | PRO | 0 | 0.064 | 0.008 | 34.584 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 439 | SER | 0 | 0.044 | -0.003 | 34.135 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 440 | VAL | 0 | -0.050 | -0.026 | 35.755 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 441 | PHE | 0 | -0.058 | -0.026 | 38.430 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 442 | GLU | -1 | -0.824 | -0.911 | 38.002 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 443 | ASP | -1 | -0.925 | -0.966 | 37.119 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 444 | VAL | 0 | -0.103 | -0.031 | 33.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 445 | ILE | 0 | -0.017 | 0.000 | 29.128 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 446 | ALA | 0 | 0.028 | 0.018 | 31.176 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 447 | VAL | 0 | -0.006 | -0.007 | 26.353 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 448 | GLY | 0 | 0.016 | 0.016 | 29.829 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 449 | GLY | 0 | 0.019 | -0.007 | 27.210 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 450 | ILE | 0 | -0.005 | 0.016 | 24.563 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 451 | ASP | -1 | -0.761 | -0.908 | 25.492 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 452 | GLY | 0 | 0.020 | -0.004 | 23.001 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 453 | TYR | 0 | -0.122 | -0.060 | 23.788 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 454 | GLY | 0 | -0.013 | 0.003 | 26.264 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 455 | ASN | 0 | -0.024 | 0.005 | 27.273 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 456 | ILE | 0 | -0.002 | -0.007 | 29.354 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 457 | SER | 0 | -0.028 | -0.032 | 27.782 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 458 | ASP | -1 | -0.731 | -0.823 | 30.437 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 459 | PHE | 0 | -0.005 | 0.006 | 27.389 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 460 | SER | 0 | -0.010 | 0.006 | 30.972 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 461 | ASN | 0 | -0.039 | -0.019 | 32.973 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 462 | ILE | 0 | 0.022 | 0.013 | 34.411 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 463 | GLY | 0 | 0.027 | -0.005 | 35.819 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 464 | ALA | 0 | 0.010 | 0.015 | 36.240 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 465 | ASP | -1 | -0.907 | -0.950 | 37.182 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 466 | ALA | 0 | -0.061 | -0.015 | 32.740 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 467 | ILE | 0 | -0.031 | 0.000 | 26.996 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 468 | TYR | 0 | 0.036 | 0.011 | 28.239 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 469 | ALA | 0 | 0.015 | 0.002 | 22.794 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 470 | PRO | 0 | -0.038 | -0.007 | 20.493 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 471 | ALA | 0 | 0.011 | 0.022 | 22.408 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 472 | GLY | 0 | 0.046 | 0.030 | 24.384 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 473 | THR | 0 | -0.036 | -0.033 | 24.945 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 474 | THR | 0 | -0.043 | -0.059 | 27.928 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 475 | ALA | 0 | 0.007 | 0.006 | 30.601 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 476 | ASN | 0 | -0.038 | -0.053 | 28.803 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 477 | PHE | 0 | 0.027 | 0.022 | 28.829 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 478 | LYS | 1 | 0.893 | 0.938 | 31.305 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 479 | LYS | 1 | 0.846 | 0.945 | 33.345 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 480 | TYR | 0 | -0.017 | -0.019 | 31.356 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 481 | GLY | 0 | 0.077 | 0.058 | 34.135 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 482 | GLN | 0 | 0.011 | -0.006 | 29.806 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 483 | ASP | -1 | -0.838 | -0.918 | 29.795 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 484 | LYS | 1 | 0.872 | 0.976 | 29.906 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 485 | PHE | 0 | -0.039 | -0.014 | 25.694 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 486 | VAL | 0 | 0.042 | 0.011 | 24.518 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 487 | SER | 0 | -0.032 | -0.039 | 25.174 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 488 | GLN | 0 | -0.022 | -0.032 | 26.626 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 489 | GLY | 0 | 0.030 | 0.024 | 23.327 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 490 | TYR | 0 | -0.036 | -0.021 | 23.019 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 491 | TYR | 0 | -0.005 | 0.001 | 19.126 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 492 | LEU | 0 | -0.007 | 0.007 | 17.523 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 493 | LYS | 1 | 0.896 | 0.950 | 19.191 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 494 | ASP | -1 | -0.834 | -0.904 | 21.713 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 495 | TRP | 0 | -0.036 | -0.018 | 22.425 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 496 | LEU | 0 | -0.021 | 0.003 | 18.581 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 497 | PHE | 0 | 0.025 | 0.015 | 11.686 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 498 | THR | 0 | -0.022 | -0.021 | 15.382 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 499 | THR | 0 | 0.036 | 0.021 | 13.650 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 500 | THR | 0 | -0.024 | -0.048 | 16.080 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 501 | ASN | 0 | -0.009 | -0.025 | 18.641 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 502 | THR | 0 | 0.036 | 0.014 | 19.332 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 503 | GLY | 0 | -0.006 | 0.002 | 17.083 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 504 | TRP | 0 | -0.032 | -0.010 | 11.864 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 505 | TYR | 0 | -0.024 | -0.050 | 10.542 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 506 | GLN | 0 | -0.052 | -0.025 | 15.986 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 507 | TYR | 0 | -0.008 | -0.008 | 15.749 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 508 | VAL | 0 | 0.003 | 0.012 | 20.272 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 509 | TYR | 0 | 0.000 | -0.006 | 22.894 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 510 | GLY | 0 | 0.021 | 0.013 | 25.298 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 511 | ASN | 0 | 0.031 | -0.017 | 25.889 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 512 | SER | 0 | -0.018 | 0.006 | 25.430 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 513 | PHE | 0 | 0.026 | -0.007 | 21.509 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 514 | ALA | 0 | 0.010 | 0.028 | 21.697 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 515 | THR | 0 | 0.013 | -0.029 | 23.562 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 516 | PRO | 0 | 0.015 | 0.022 | 20.341 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 517 | LYS | 1 | 0.840 | 0.916 | 18.045 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 518 | VAL | 0 | 0.040 | 0.011 | 20.496 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 519 | SER | 0 | -0.048 | -0.044 | 22.772 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 520 | GLY | 0 | 0.047 | 0.018 | 19.112 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 521 | ALA | 0 | 0.021 | 0.015 | 19.940 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 522 | LEU | 0 | -0.012 | -0.014 | 20.822 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 523 | ALA | 0 | 0.010 | 0.006 | 21.015 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 524 | LEU | 0 | 0.024 | 0.011 | 16.422 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 525 | VAL | 0 | -0.008 | 0.009 | 20.583 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 526 | VAL | 0 | -0.046 | -0.026 | 23.962 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 527 | ASP | -1 | -0.810 | -0.880 | 21.230 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 528 | LYS | 1 | 0.909 | 0.982 | 21.424 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 529 | TYR | 0 | -0.080 | -0.063 | 23.509 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 530 | GLY | 0 | -0.013 | 0.015 | 26.751 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 531 | ILE | 0 | -0.058 | -0.023 | 28.394 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 532 | LYS | 1 | 0.973 | 0.974 | 30.174 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 533 | ASN | 0 | 0.000 | 0.001 | 32.776 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 534 | PRO | 0 | 0.112 | 0.057 | 32.638 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 535 | ASN | 0 | 0.094 | 0.044 | 33.701 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 536 | GLN | 0 | -0.015 | -0.011 | 33.422 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 537 | LEU | 0 | 0.010 | 0.015 | 27.416 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 538 | LYS | 1 | 0.914 | 0.945 | 30.742 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 539 | ARG | 1 | 0.881 | 0.933 | 32.558 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 540 | PHE | 0 | -0.003 | 0.003 | 26.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 541 | LEU | 0 | 0.052 | 0.027 | 26.388 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 542 | LEU | 0 | -0.032 | -0.008 | 29.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 543 | MET | 0 | -0.052 | -0.021 | 32.038 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 544 | ASN | 0 | -0.081 | -0.046 | 27.745 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 545 | SER | 0 | -0.003 | -0.006 | 27.130 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 546 | PRO | 0 | -0.006 | 0.015 | 26.142 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 547 | GLU | -1 | -0.917 | -0.960 | 29.240 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 548 | VAL | 0 | 0.016 | 0.012 | 27.344 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 549 | ASN | 0 | -0.031 | -0.031 | 30.787 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 550 | GLY | 0 | 0.032 | 0.019 | 34.066 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 551 | ASN | 0 | -0.056 | -0.023 | 31.995 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 552 | ARG | 1 | 0.873 | 0.935 | 30.620 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 553 | VAL | 0 | 0.023 | 0.003 | 25.844 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 554 | LEU | 0 | -0.023 | -0.016 | 21.242 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 555 | ASN | 0 | 0.012 | 0.000 | 21.477 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 556 | ILE | 0 | 0.015 | -0.007 | 17.313 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 557 | VAL | 0 | 0.024 | 0.022 | 18.113 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 558 | ASP | -1 | -0.885 | -0.941 | 20.481 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 559 | LEU | 0 | -0.063 | -0.027 | 22.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 560 | LEU | 0 | -0.026 | -0.021 | 17.992 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 561 | ASN | 0 | 0.001 | -0.002 | 22.143 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 562 | GLY | 0 | -0.023 | 0.007 | 24.743 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 563 | LYS | 1 | 0.936 | 0.972 | 27.858 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 564 | ASN | 0 | -0.074 | -0.038 | 30.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 565 | LYS | 1 | 1.005 | 1.000 | 32.053 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 566 | ALA | 0 | -0.013 | -0.010 | 33.522 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 635 | ALA | 0 | 0.043 | 0.026 | 48.639 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 636 | ASN | 0 | -0.007 | -0.013 | 46.171 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 637 | ASN | 0 | -0.005 | -0.022 | 43.451 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 638 | ARG | 1 | 0.920 | 0.943 | 36.093 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 639 | ASN | 0 | -0.015 | 0.011 | 40.290 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 640 | SER | 0 | 0.043 | 0.032 | 42.481 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 641 | ARG | 1 | 0.782 | 0.859 | 44.136 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 642 | GLY | 0 | 0.020 | 0.012 | 44.017 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 643 | ALA | 0 | -0.043 | -0.007 | 40.795 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 644 | VAL | 0 | -0.052 | -0.009 | 35.190 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 645 | SER | 0 | 0.016 | -0.002 | 35.219 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 646 | VAL | 0 | 0.058 | 0.024 | 29.642 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 647 | ARG | 1 | 0.834 | 0.918 | 28.282 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |