![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LZ359
Calculation Name: 4CTI-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4CTI
Chain ID: B
UniProt ID: P0AEJ4
Base Structure: X-ray
Registration Date: 2023-09-19
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 238 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2591672.85517 |
---|---|
FMO2-HF: Nuclear repulsion | 2498167.811358 |
FMO2-HF: Total energy | -93505.043812 |
FMO2-MP2: Total energy | -93774.68899 |
3D Structure
Ligand structure
![ligand structure](./data_download/LZ359/ligand_interaction/LZ359_ligand.png)
Ligand Interaction
![ligand interaction](./data_download/LZ359/ligand_interaction/LZ359_ligand_interaction.png)
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(B:281:THR)
Summations of interaction energy for
fragment #1(B:281:THR)
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. |
-6.292 | -1.293 | 2.368 | -2.579 | -4.786 | 0.002 |
Interaction energy analysis for fragmet #1(B:281:THR)
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 | B | 283 | PRO | 0 | 0.034 | 0.007 | 2.833 | -3.687 | -1.070 | 0.544 | -1.341 | -1.819 | 0.006 |
4 | B | 284 | ILE | 0 | 0.057 | 0.030 | 2.348 | -2.209 | -0.739 | 1.308 | -0.894 | -1.884 | -0.003 |
5 | B | 285 | ILE | 0 | 0.011 | 0.041 | 2.521 | -0.503 | 0.346 | 0.517 | -0.339 | -1.027 | -0.001 |
6 | B | 286 | GLU | -1 | -0.833 | -0.878 | 5.724 | 0.937 | 0.937 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 287 | LEU | 0 | -0.005 | -0.010 | 7.844 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 288 | SER | 0 | -0.028 | -0.037 | 7.169 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 289 | ASN | 0 | 0.041 | 0.020 | 8.822 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 290 | THR | 0 | -0.050 | -0.026 | 11.735 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 291 | PHE | 0 | -0.021 | -0.019 | 12.812 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 292 | ASP | -1 | -0.889 | -0.942 | 12.695 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 293 | LYS | 1 | 0.919 | 0.942 | 15.478 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 294 | ILE | 0 | -0.051 | -0.020 | 16.964 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 295 | ALA | 0 | -0.065 | -0.030 | 18.238 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 296 | GLU | -1 | -0.916 | -0.960 | 19.920 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 297 | GLY | 0 | 0.066 | 0.025 | 22.002 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 298 | ASN | 0 | 0.012 | 0.002 | 20.843 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 299 | LEU | 0 | -0.017 | -0.018 | 21.357 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 300 | GLU | -1 | -0.850 | -0.927 | 23.367 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 301 | ALA | 0 | -0.074 | -0.018 | 18.811 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 302 | GLU | -1 | -0.909 | -0.949 | 17.712 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 303 | VAL | 0 | -0.012 | -0.002 | 13.787 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 304 | PRO | 0 | 0.013 | 0.015 | 11.368 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 305 | HIS | 0 | -0.047 | -0.063 | 9.238 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 306 | GLN | 0 | 0.027 | -0.001 | 11.585 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 307 | ASN | 0 | -0.058 | -0.015 | 14.274 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 308 | ARG | 1 | 0.797 | 0.883 | 6.736 | -1.890 | -1.890 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 309 | ALA | 0 | -0.010 | -0.009 | 12.737 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 310 | ASP | -1 | -0.770 | -0.870 | 7.654 | 1.436 | 1.436 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 311 | GLU | -1 | -0.841 | -0.942 | 7.347 | 0.821 | 0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 312 | ILE | 0 | -0.031 | -0.015 | 4.245 | -0.216 | -0.153 | -0.001 | -0.005 | -0.056 | 0.000 |
33 | B | 313 | GLY | 0 | 0.055 | 0.045 | 8.073 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 314 | ILE | 0 | -0.046 | -0.018 | 11.653 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 315 | LEU | 0 | 0.027 | 0.018 | 8.101 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 316 | ALA | 0 | 0.075 | 0.080 | 11.040 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 317 | LYS | 1 | 0.971 | 0.980 | 12.482 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 318 | SER | 0 | -0.163 | -0.110 | 14.043 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 319 | ILE | 0 | 0.064 | 0.018 | 11.791 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 320 | GLU | -1 | -0.772 | -0.857 | 15.881 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 321 | ARG | 1 | 0.893 | 0.939 | 18.099 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 322 | LEU | 0 | -0.013 | 0.000 | 18.373 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 323 | ARG | 1 | 0.872 | 0.915 | 19.447 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 324 | ARG | 1 | 0.941 | 0.965 | 21.331 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 325 | SER | 0 | -0.037 | -0.015 | 23.776 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 326 | LEU | 0 | 0.007 | 0.001 | 22.221 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 327 | LYS | 1 | 0.866 | 0.930 | 25.305 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 328 | GLN | 0 | -0.002 | 0.017 | 27.099 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 329 | LEU | 0 | -0.016 | -0.014 | 28.455 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 330 | ALA | 0 | -0.035 | -0.016 | 29.199 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 331 | ASP | -1 | -0.832 | -0.922 | 30.903 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 332 | ASP | -1 | -0.903 | -0.956 | 32.973 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 333 | ARG | 1 | 0.882 | 0.938 | 29.924 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 334 | THR | 0 | 0.029 | 0.020 | 34.243 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 335 | LEU | 0 | -0.014 | -0.007 | 36.800 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 336 | LEU | 0 | -0.003 | -0.012 | 38.887 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 337 | MET | 0 | -0.007 | 0.020 | 38.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 338 | ALA | 0 | 0.005 | 0.025 | 41.017 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 339 | GLY | 0 | -0.004 | -0.008 | 42.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 340 | VAL | 0 | 0.048 | 0.017 | 44.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 341 | SER | 0 | 0.001 | -0.024 | 44.257 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 342 | HIS | 0 | -0.044 | -0.030 | 46.899 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 343 | ASP | -1 | -0.918 | -0.966 | 48.863 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 344 | LEU | 0 | -0.049 | -0.027 | 48.385 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 345 | ARG | 1 | 0.975 | 0.998 | 47.317 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 346 | THR | 0 | -0.041 | 0.014 | 52.880 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 347 | PRO | 0 | -0.077 | -0.040 | 54.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 348 | LEU | 0 | 0.073 | 0.028 | 53.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 349 | THR | 0 | 0.000 | -0.012 | 56.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 350 | ARG | 1 | 0.899 | 0.934 | 58.933 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 351 | ILE | 0 | 0.014 | 0.020 | 60.021 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 352 | ARG | 1 | 0.907 | 0.959 | 61.221 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 353 | LEU | 0 | -0.038 | -0.021 | 62.825 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 354 | ALA | 0 | -0.031 | -0.012 | 65.245 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 355 | THR | 0 | -0.031 | -0.061 | 65.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 356 | GLU | -1 | -0.888 | -0.930 | 67.287 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 357 | MET | 0 | -0.110 | -0.050 | 69.880 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 358 | MET | 0 | -0.055 | 0.001 | 70.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 359 | SER | 0 | 0.007 | 0.006 | 73.607 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 360 | GLU | -1 | -0.880 | -0.956 | 76.078 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 361 | GLN | 0 | -0.082 | -0.044 | 78.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 362 | ASP | -1 | -0.910 | -0.942 | 73.858 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 363 | GLY | 0 | 0.046 | 0.017 | 73.189 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 364 | TYR | 0 | 0.027 | 0.001 | 71.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 365 | LEU | 0 | -0.011 | 0.001 | 70.324 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 366 | ALA | 0 | 0.058 | 0.021 | 68.588 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 367 | GLU | -1 | -0.923 | -0.942 | 67.300 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 368 | SER | 0 | -0.043 | -0.030 | 66.042 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 369 | ILE | 0 | 0.052 | 0.027 | 63.899 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 370 | ASN | 0 | 0.011 | 0.024 | 62.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 371 | LYS | 1 | 0.894 | 0.950 | 61.585 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 372 | ASP | -1 | -0.858 | -0.929 | 59.878 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 373 | ILE | 0 | -0.059 | -0.029 | 58.145 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 374 | GLU | -1 | -0.941 | -0.980 | 56.941 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 375 | GLU | -1 | -0.948 | -0.960 | 54.961 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 376 | CYS | 0 | -0.071 | -0.050 | 53.751 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 377 | ASN | 0 | -0.007 | -0.016 | 52.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 378 | ALA | 0 | 0.019 | 0.027 | 51.337 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 379 | ILE | 0 | -0.016 | 0.000 | 48.674 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 380 | ILE | 0 | -0.029 | -0.031 | 47.614 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 381 | GLU | -1 | -0.864 | -0.942 | 46.599 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 382 | GLN | 0 | 0.004 | 0.012 | 44.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 383 | PHE | 0 | -0.055 | -0.043 | 41.197 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 384 | ILE | 0 | -0.023 | -0.019 | 41.752 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 385 | ASP | -1 | -0.924 | -0.963 | 41.420 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 386 | TYR | 0 | -0.056 | -0.043 | 34.579 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 387 | LEU | 0 | -0.016 | -0.021 | 36.693 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 388 | ARG | 1 | 0.906 | 0.985 | 36.937 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 389 | THR | 0 | -0.102 | -0.068 | 35.722 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 390 | GLY | 0 | 0.043 | 0.034 | 32.162 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 391 | GLN | 0 | -0.081 | -0.039 | 28.498 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 392 | GLU | -1 | -0.849 | -0.911 | 26.175 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 393 | MET | 0 | -0.022 | -0.019 | 23.878 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 394 | PRO | 0 | -0.072 | -0.027 | 23.138 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 395 | MET | 0 | -0.027 | 0.013 | 22.570 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 396 | GLU | -1 | -0.936 | -0.955 | 23.019 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 397 | MET | 0 | -0.054 | -0.034 | 21.501 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 398 | ALA | 0 | 0.002 | 0.013 | 25.512 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 399 | ASP | -1 | -0.793 | -0.927 | 29.271 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 400 | LEU | 0 | 0.029 | -0.020 | 31.734 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 401 | ASN | 0 | -0.023 | -0.010 | 33.626 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 402 | ALA | 0 | -0.021 | 0.012 | 34.796 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 403 | VAL | 0 | 0.008 | -0.005 | 34.033 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 404 | LEU | 0 | -0.006 | -0.001 | 36.815 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 405 | GLY | 0 | 0.025 | 0.014 | 39.076 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 406 | GLU | -1 | -0.901 | -0.941 | 37.471 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 407 | VAL | 0 | -0.058 | -0.029 | 39.643 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 408 | ILE | 0 | 0.011 | 0.011 | 42.397 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 409 | ALA | 0 | -0.045 | -0.004 | 44.589 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 410 | ALA | 0 | -0.087 | -0.049 | 45.796 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 411 | GLU | -1 | -0.892 | -0.905 | 47.747 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 412 | SER | 0 | -0.137 | -0.096 | 49.882 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 413 | GLY | 0 | 0.091 | 0.033 | 51.811 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 414 | TYR | 0 | -0.117 | -0.071 | 54.234 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 415 | GLU | -1 | -0.867 | -0.905 | 57.580 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 416 | ARG | 1 | 0.754 | 0.888 | 55.695 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 417 | GLU | -1 | -0.855 | -0.927 | 53.844 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 418 | ILE | 0 | -0.036 | -0.018 | 47.510 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 419 | GLU | -1 | -0.906 | -0.940 | 49.982 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 420 | THR | 0 | -0.034 | -0.031 | 45.195 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 421 | ALA | 0 | -0.040 | -0.022 | 44.899 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 422 | LEU | 0 | 0.003 | -0.001 | 40.375 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 423 | TYR | 0 | 0.051 | 0.031 | 33.788 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 424 | PRO | 0 | -0.126 | -0.065 | 37.141 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 425 | GLY | 0 | 0.056 | 0.001 | 37.527 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 426 | SER | 0 | -0.011 | -0.009 | 33.167 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 427 | ILE | 0 | -0.025 | 0.000 | 30.695 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 428 | GLU | -1 | -0.899 | -0.929 | 27.321 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 429 | VAL | 0 | -0.013 | -0.002 | 26.063 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 430 | LYS | 1 | 0.977 | 0.983 | 19.615 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 431 | MET | 0 | -0.023 | -0.012 | 24.652 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 432 | HIS | 0 | 0.101 | 0.038 | 27.007 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 433 | PRO | 0 | 0.024 | 0.010 | 29.400 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 434 | LEU | 0 | 0.004 | -0.005 | 32.539 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 435 | SER | 0 | 0.020 | 0.023 | 31.921 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 436 | ILE | 0 | 0.047 | 0.010 | 31.088 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 437 | LYS | 1 | 0.848 | 0.914 | 34.780 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 438 | ARG | 1 | 0.926 | 0.953 | 37.558 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 439 | ALA | 0 | -0.017 | 0.005 | 36.508 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 440 | VAL | 0 | 0.056 | 0.012 | 37.957 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 441 | ALA | 0 | 0.012 | 0.014 | 40.410 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 442 | ASN | 0 | -0.023 | -0.018 | 41.720 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 443 | MET | 0 | -0.063 | -0.031 | 40.100 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 444 | VAL | 0 | 0.048 | 0.030 | 43.803 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 445 | VAL | 0 | 0.038 | 0.026 | 46.313 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 446 | ASN | 0 | -0.044 | -0.031 | 46.643 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 447 | ALA | 0 | 0.038 | 0.014 | 47.689 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 448 | ALA | 0 | 0.027 | 0.033 | 49.429 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 449 | ARG | 1 | 0.816 | 0.910 | 48.490 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 450 | TYR | 0 | -0.080 | -0.050 | 50.857 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 451 | GLY | 0 | 0.051 | 0.027 | 53.039 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 452 | ASN | 0 | -0.071 | -0.035 | 53.917 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 453 | GLY | 0 | 0.087 | 0.015 | 56.227 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 454 | TRP | 0 | -0.097 | -0.030 | 50.558 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 455 | ILE | 0 | 0.051 | 0.020 | 47.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 456 | LYS | 1 | 0.822 | 0.908 | 44.125 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 457 | VAL | 0 | 0.020 | 0.005 | 42.118 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 458 | SER | 0 | -0.047 | -0.019 | 41.757 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 459 | SER | 0 | 0.021 | -0.003 | 37.001 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 460 | GLY | 0 | 0.019 | 0.001 | 36.342 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 461 | THR | 0 | -0.018 | -0.018 | 31.876 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 462 | GLU | -1 | -0.899 | -0.938 | 31.367 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 463 | PRO | 0 | -0.045 | -0.033 | 28.809 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 464 | ASN | 0 | -0.037 | -0.025 | 24.392 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 465 | ARG | 1 | 0.908 | 0.968 | 26.650 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 466 | ALA | 0 | 0.072 | 0.054 | 29.258 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 467 | TRP | 0 | 0.006 | -0.001 | 31.285 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 468 | PHE | 0 | 0.018 | 0.007 | 34.623 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 469 | GLN | 0 | 0.002 | -0.018 | 37.427 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 470 | VAL | 0 | -0.015 | 0.006 | 40.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 471 | GLU | -1 | -0.820 | -0.878 | 43.918 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 472 | ASP | -1 | -0.796 | -0.900 | 47.158 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 473 | ASP | -1 | -0.866 | -0.948 | 50.657 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 474 | GLY | 0 | 0.030 | 0.035 | 53.089 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 475 | PRO | 0 | -0.084 | -0.043 | 53.643 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 476 | GLY | 0 | 0.062 | 0.030 | 51.324 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 477 | ILE | 0 | -0.055 | -0.041 | 47.922 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 478 | ALA | 0 | -0.026 | -0.011 | 50.695 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 479 | PRO | 0 | -0.017 | -0.013 | 51.926 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 480 | GLU | -1 | -0.955 | -0.964 | 50.153 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 481 | GLN | 0 | -0.011 | 0.002 | 44.326 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 501 | THR | 0 | -0.001 | -0.022 | 44.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 502 | GLY | 0 | 0.038 | 0.031 | 46.893 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 503 | LEU | 0 | 0.032 | 0.012 | 43.342 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 504 | GLY | 0 | 0.023 | 0.012 | 43.120 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 505 | LEU | 0 | 0.083 | 0.021 | 41.994 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 506 | ALA | 0 | 0.024 | 0.032 | 40.572 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 507 | ILE | 0 | -0.046 | -0.018 | 38.613 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 508 | VAL | 0 | -0.015 | -0.004 | 37.299 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 509 | GLN | 0 | -0.039 | -0.037 | 34.806 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 510 | ARG | 1 | 0.960 | 0.982 | 33.678 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 511 | ILE | 0 | -0.031 | -0.009 | 32.727 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 512 | VAL | 0 | -0.020 | -0.004 | 31.563 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 513 | ASP | -1 | -0.852 | -0.907 | 30.556 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 514 | ASN | 0 | -0.046 | -0.012 | 28.579 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 515 | HIS | 0 | -0.086 | -0.050 | 26.564 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 516 | ASN | 0 | -0.066 | -0.038 | 22.631 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 517 | GLY | 0 | 0.020 | 0.015 | 26.576 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 518 | MET | 0 | -0.050 | -0.023 | 29.504 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 519 | LEU | 0 | 0.008 | 0.005 | 32.681 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 520 | GLU | -1 | -0.906 | -0.938 | 36.347 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 521 | LEU | 0 | 0.009 | -0.002 | 38.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 522 | GLY | 0 | 0.027 | 0.005 | 42.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 523 | THR | 0 | 0.001 | 0.011 | 45.309 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 524 | SER | 0 | -0.010 | -0.033 | 46.669 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 525 | GLU | -1 | -0.869 | -0.909 | 46.148 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 526 | ARG | 1 | 0.741 | 0.842 | 45.612 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 527 | GLY | 0 | -0.006 | 0.021 | 51.423 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 528 | GLY | 0 | 0.015 | 0.023 | 51.522 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 529 | LEU | 0 | -0.003 | 0.001 | 46.457 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 530 | SER | 0 | -0.020 | -0.018 | 44.344 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 531 | ILE | 0 | -0.021 | 0.000 | 40.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 532 | ARG | 1 | 0.847 | 0.909 | 37.172 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 533 | ALA | 0 | 0.005 | 0.011 | 34.880 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 534 | TRP | 0 | -0.044 | -0.026 | 31.469 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 535 | LEU | 0 | 0.009 | -0.009 | 28.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 536 | PRO | 0 | -0.007 | 0.004 | 23.629 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 537 | VAL | 0 | -0.018 | -0.005 | 21.810 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |