FMODB ID: 829GY
Calculation Name: 7XWQ-ACEW-Xray333
Preferred Name:
Target Type:
Ligand Name: (2~{r})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(4-hydroxyphenyl)propanenitrile
ligand 3-letter code: I1M
PDB ID: 7XWQ
Chain ID: ACEW
Base Structure: X-ray
Registration Date: 2022-08-10
Reference: Chiaki Handa et al., Evaluating the correlation of binding affinities between isothermal titration calorimetry and fragment molecular orbital method of estrogen receptor beta with diarylpropionitrile (DPN) or DPN derivatives, J. Steroid Biochem. Mol. Biol. 222, 106152, (2022).
DOI: 10.1016/j.jsbmb.2022.106152
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHLSide |
Protonation | MOE:Protonate 3D + manually |
Complement | MOE:manually |
Water | Water(s) essential for molecular recognition. |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 229 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2952135.559957 |
---|---|
FMO2-HF: Nuclear repulsion | 2858767.300958 |
FMO2-HF: Total energy | -93368.258998 |
FMO2-MP2: Total energy | -93632.181064 |
3D Structure
Ligand structure
LIG
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. |
-102.622 | -86.227 | 79.094 | -32.840 | -62.654 | 0.116 |
Interactive mode: IFIE and PIEDA for fragment #228(E:1:LIG)
Summations of interaction energy for
fragment #228(E:1:LIG)
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. |
-102.622 | -86.227 | 79.094 | -32.84 | -62.654 | -0.116 |
Interaction energy analysis for fragmet #228(E:1:LIG)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | A | 263 | LEU | 0 | -0.012 | -0.019 | 25.652 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 264 | SER | 0 | -0.007 | -0.009 | 29.557 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 265 | PRO | 0 | 0.084 | 0.033 | 26.059 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 266 | GLU | -1 | -0.923 | -0.963 | 24.784 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 267 | GLN | 0 | 0.056 | 0.025 | 24.744 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 268 | LEU | 0 | 0.013 | 0.033 | 21.984 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 269 | VAL | 0 | 0.020 | 0.002 | 19.856 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 270 | LEU | 0 | -0.024 | -0.016 | 19.901 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 271 | THR | 0 | -0.039 | -0.033 | 20.681 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 272 | LEU | 0 | -0.008 | -0.015 | 16.562 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 273 | LEU | 0 | -0.011 | 0.003 | 15.875 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 274 | GLU | -1 | -0.916 | -0.959 | 16.422 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 275 | ALA | 0 | -0.031 | -0.019 | 15.540 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 276 | GLU | -1 | -0.792 | -0.862 | 11.066 | -0.812 | -0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 277 | PRO | 0 | -0.034 | -0.006 | 8.048 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 278 | PRO | 0 | -0.010 | -0.003 | 10.658 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 279 | HIS | 0 | 0.002 | -0.015 | 9.471 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 280 | VAL | 0 | -0.018 | 0.002 | 6.317 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 281 | LEU | 0 | 0.032 | 0.021 | 8.015 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 282 | ILE | 0 | -0.005 | -0.003 | 6.856 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 283 | SER | 0 | -0.090 | -0.038 | 9.359 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 291 | GLU | -1 | -0.871 | -0.942 | 10.663 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 292 | ALA | 0 | 0.011 | -0.005 | 8.835 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 293 | SER | 0 | -0.002 | 0.002 | 8.929 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 294 | MET | 0 | 0.059 | 0.045 | 7.048 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 295 | MET | 0 | 0.034 | 0.025 | 2.584 | -1.651 | -1.132 | 2.642 | -0.663 | -2.499 | 0.009 |
27 | A | 296 | MET | 0 | 0.002 | 0.013 | 4.639 | -0.628 | -0.462 | -0.001 | -0.008 | -0.157 | 0.000 |
28 | A | 297 | SER | 0 | -0.032 | -0.022 | 7.321 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 298 | LEU | 0 | 0.013 | 0.004 | 2.391 | -3.276 | -1.386 | 3.904 | -1.028 | -4.766 | 0.003 |
30 | A | 299 | THR | 0 | -0.020 | -0.039 | 2.832 | -3.440 | -2.787 | 2.636 | -0.546 | -2.744 | -0.020 |
31 | A | 300 | LYS | 1 | 0.892 | 0.946 | 4.555 | 0.461 | 0.607 | 0.000 | -0.013 | -0.132 | 0.000 |
32 | A | 301 | LEU | 0 | -0.047 | -0.015 | 2.544 | -1.385 | 0.294 | 1.176 | -0.519 | -2.336 | 0.002 |
33 | A | 302 | ALA | 0 | 0.041 | 0.017 | 2.969 | -2.783 | -1.693 | 1.038 | -0.530 | -1.598 | 0.000 |
34 | A | 303 | ASP | -1 | -0.849 | -0.930 | 4.286 | -1.061 | -0.890 | 0.016 | -0.023 | -0.163 | 0.000 |
35 | A | 304 | LYS | 1 | 0.893 | 0.930 | 7.218 | 1.957 | 1.957 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 305 | GLU | -1 | -0.728 | -0.821 | 1.513 | -41.834 | -54.595 | 31.163 | -13.075 | -5.327 | -0.110 |
37 | A | 306 | LEU | 0 | 0.009 | 0.014 | 5.868 | 0.904 | 0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 307 | VAL | 0 | 0.006 | 0.003 | 8.384 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 308 | HIS | 0 | -0.018 | -0.013 | 8.476 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 309 | MET | 0 | -0.025 | 0.009 | 6.834 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 310 | ILE | 0 | 0.018 | 0.009 | 9.778 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 311 | SER | 0 | -0.046 | -0.030 | 12.978 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 312 | TRP | 0 | -0.015 | 0.003 | 11.474 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 313 | ALA | 0 | 0.034 | 0.003 | 13.430 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 314 | LYS | 1 | 0.838 | 0.920 | 15.142 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 315 | LYS | 1 | 0.842 | 0.951 | 15.511 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 316 | ILE | 0 | -0.014 | 0.011 | 15.015 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 317 | PRO | 0 | -0.008 | -0.015 | 19.187 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 318 | GLY | 0 | 0.048 | 0.026 | 23.067 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 319 | PHE | 0 | -0.023 | -0.018 | 17.376 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 320 | VAL | 0 | 0.014 | -0.001 | 21.237 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 321 | GLU | -1 | -0.914 | -0.955 | 23.188 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 322 | LEU | 0 | -0.060 | -0.020 | 21.449 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 323 | SER | 0 | -0.034 | -0.041 | 25.239 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 324 | LEU | 0 | 0.057 | 0.020 | 22.201 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 325 | PHE | 0 | 0.021 | 0.009 | 22.501 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 326 | ASP | -1 | -0.756 | -0.821 | 21.924 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 327 | GLN | 0 | -0.037 | -0.018 | 19.626 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 328 | VAL | 0 | 0.006 | -0.001 | 17.917 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 329 | ARG | 1 | 0.865 | 0.927 | 17.010 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 330 | LEU | 0 | -0.048 | -0.013 | 16.875 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 331 | LEU | 0 | 0.036 | 0.035 | 12.426 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 332 | GLU | -1 | -0.895 | -0.973 | 12.424 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 333 | SER | 0 | -0.080 | -0.038 | 12.225 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 334 | SER | 0 | -0.017 | -0.031 | 11.519 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 335 | TRP | 0 | 0.039 | 0.008 | 4.415 | -0.362 | -0.090 | -0.001 | -0.004 | -0.267 | 0.000 |
67 | A | 336 | MET | 0 | 0.013 | 0.023 | 2.826 | -2.923 | -1.713 | 2.268 | -0.703 | -2.776 | -0.003 |
68 | A | 337 | GLU | -1 | -0.789 | -0.894 | 5.143 | 0.047 | 0.183 | -0.001 | -0.002 | -0.134 | 0.000 |
69 | A | 338 | VAL | 0 | -0.012 | -0.010 | 6.477 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 339 | LEU | 0 | -0.021 | 0.003 | 2.658 | -3.351 | -0.308 | 2.913 | -1.551 | -4.405 | 0.011 |
71 | A | 340 | MET | 0 | -0.028 | 0.001 | 2.529 | -3.542 | 0.165 | 2.771 | -1.740 | -4.738 | -0.005 |
72 | A | 341 | MET | 0 | 0.007 | 0.010 | 3.335 | 0.878 | 0.808 | 0.008 | 0.239 | -0.177 | 0.000 |
73 | A | 342 | GLY | 0 | 0.008 | 0.004 | 5.287 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 343 | LEU | 0 | -0.008 | 0.007 | 2.466 | -2.792 | -0.653 | 1.778 | -0.876 | -3.041 | 0.007 |
75 | A | 344 | MET | 0 | -0.020 | 0.000 | 4.414 | -0.440 | -0.273 | 0.000 | -0.024 | -0.142 | 0.000 |
76 | A | 345 | TRP | 0 | 0.006 | 0.002 | 7.338 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 346 | ARG | 1 | 0.754 | 0.856 | 2.527 | 3.751 | 4.646 | 0.320 | -0.374 | -0.841 | 0.001 |
78 | A | 347 | SER | 0 | 0.000 | -0.011 | 7.383 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 348 | ILE | 0 | -0.013 | 0.014 | 10.046 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 349 | ASP | -1 | -0.920 | -0.959 | 12.771 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 350 | HIS | 0 | -0.023 | -0.015 | 12.780 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 351 | PRO | 0 | -0.008 | -0.021 | 13.730 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 352 | GLY | 0 | -0.024 | -0.005 | 14.273 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 353 | LYS | 1 | 0.898 | 0.965 | 11.963 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 354 | LEU | 0 | 0.003 | 0.004 | 5.372 | 0.024 | 0.139 | -0.001 | -0.001 | -0.113 | 0.000 |
86 | A | 355 | ILE | 0 | -0.031 | -0.018 | 8.326 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 356 | PHE | 0 | 0.043 | 0.015 | 2.832 | -5.258 | -1.602 | 3.097 | -1.199 | -5.554 | 0.013 |
88 | A | 357 | ALA | 0 | 0.027 | 0.013 | 4.786 | -2.359 | -2.247 | -0.001 | -0.007 | -0.104 | 0.000 |
89 | A | 358 | PRO | 0 | -0.023 | -0.020 | 7.530 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 359 | ASP | -1 | -0.761 | -0.873 | 10.257 | -0.888 | -0.888 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 360 | LEU | 0 | -0.028 | -0.011 | 5.316 | -0.071 | 0.039 | -0.001 | -0.005 | -0.105 | 0.000 |
92 | A | 361 | VAL | 0 | -0.021 | -0.008 | 8.246 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 362 | LEU | 0 | 0.018 | 0.013 | 6.548 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 363 | ASP | -1 | -0.815 | -0.906 | 10.461 | 1.292 | 1.292 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 364 | ARG | 1 | 0.866 | 0.898 | 10.294 | -0.934 | -0.934 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 365 | ASP | -1 | -0.887 | -0.931 | 11.306 | 0.818 | 0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 366 | GLU | -1 | -0.832 | -0.919 | 11.520 | 0.987 | 0.987 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 367 | GLY | 0 | 0.003 | 0.001 | 9.048 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 368 | LYS | 1 | 0.805 | 0.892 | 9.796 | -0.944 | -0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 369 | SER | 0 | -0.087 | -0.042 | 11.285 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 370 | VAL | 0 | -0.012 | -0.019 | 5.641 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 371 | GLU | -1 | -0.890 | -0.941 | 8.415 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 372 | GLY | 0 | 0.029 | 0.010 | 6.538 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 373 | ILE | 0 | -0.023 | -0.005 | 3.036 | -1.073 | 0.192 | 0.139 | -0.408 | -0.995 | 0.002 |
105 | A | 374 | LEU | 0 | 0.001 | 0.005 | 6.480 | 1.325 | 1.325 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 375 | GLU | -1 | -0.925 | -0.953 | 8.540 | 0.830 | 0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 376 | ILE | 0 | 0.021 | 0.002 | 2.962 | -0.964 | 0.276 | 0.623 | -0.390 | -1.474 | 0.004 |
108 | A | 377 | PHE | 0 | 0.024 | -0.007 | 3.715 | 0.094 | 0.778 | 0.016 | -0.143 | -0.557 | 0.001 |
109 | A | 378 | ASP | -1 | -0.786 | -0.876 | 6.518 | 1.112 | 1.112 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 379 | MET | 0 | -0.058 | -0.013 | 7.691 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 380 | LEU | 0 | 0.024 | 0.017 | 2.763 | -1.756 | -1.088 | 0.840 | -0.325 | -1.183 | 0.005 |
112 | A | 381 | LEU | 0 | 0.020 | 0.033 | 7.433 | -0.822 | -0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 382 | ALA | 0 | -0.002 | 0.017 | 10.386 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 383 | THR | 0 | -0.021 | -0.032 | 10.005 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 384 | THR | 0 | -0.019 | -0.030 | 9.162 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 385 | SER | 0 | -0.043 | -0.039 | 11.250 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 386 | ARG | 1 | 0.892 | 0.942 | 14.823 | -0.651 | -0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 387 | PHE | 0 | 0.037 | 0.003 | 10.637 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 388 | ARG | 1 | 0.892 | 0.948 | 13.402 | -0.931 | -0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 389 | GLU | -1 | -0.919 | -0.946 | 16.528 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 390 | LEU | 0 | -0.045 | -0.025 | 17.567 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 391 | LYS | 1 | 0.935 | 0.985 | 18.701 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 392 | LEU | 0 | 0.005 | 0.024 | 12.784 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 393 | GLN | 0 | -0.020 | -0.024 | 16.968 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 394 | HIS | 0 | 0.025 | 0.018 | 13.528 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 395 | LYS | 1 | 0.997 | 0.985 | 15.998 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 396 | GLU | -1 | -0.725 | -0.821 | 17.307 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 397 | TYR | 0 | -0.019 | -0.032 | 8.954 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 398 | LEU | 0 | -0.016 | 0.005 | 13.133 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 399 | CYS | 0 | -0.030 | 0.000 | 14.841 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 400 | VAL | 0 | 0.021 | -0.006 | 12.445 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 401 | LYS | 1 | 0.798 | 0.889 | 8.302 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 402 | ALA | 0 | 0.036 | 0.017 | 11.776 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 403 | MET | 0 | -0.054 | -0.033 | 14.830 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 404 | ILE | 0 | -0.029 | -0.010 | 9.561 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 405 | LEU | 0 | -0.003 | 0.015 | 13.094 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 406 | LEU | 0 | -0.012 | -0.009 | 14.142 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 407 | ASN | 0 | -0.041 | -0.014 | 16.797 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 408 | SER | 0 | -0.035 | -0.009 | 14.758 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 409 | SER | 0 | 0.024 | 0.011 | 16.656 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 421 | ASP | -1 | -0.858 | -0.937 | 31.153 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 422 | SER | 0 | 0.023 | -0.005 | 26.223 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 423 | SER | 0 | 0.041 | 0.022 | 26.644 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 424 | ARG | 1 | 0.963 | 0.975 | 27.307 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 425 | LYS | 1 | 0.877 | 0.932 | 27.419 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 426 | LEU | 0 | 0.043 | 0.028 | 20.656 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 427 | ALA | 0 | -0.004 | -0.002 | 23.865 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 428 | HIS | 0 | -0.008 | -0.003 | 25.957 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 429 | LEU | 0 | 0.006 | 0.004 | 21.184 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 430 | LEU | 0 | 0.013 | 0.008 | 19.439 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 431 | ASN | 0 | -0.044 | -0.007 | 22.271 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 432 | ALA | 0 | 0.061 | 0.032 | 24.701 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 433 | VAL | 0 | -0.005 | -0.011 | 18.177 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 434 | THR | 0 | -0.031 | -0.032 | 21.270 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 435 | ASP | -1 | -0.935 | -0.966 | 22.697 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 436 | ALA | 0 | 0.008 | -0.002 | 22.152 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 437 | LEU | 0 | 0.009 | -0.002 | 18.638 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 438 | VAL | 0 | -0.004 | 0.000 | 21.790 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 439 | TRP | 0 | -0.010 | 0.001 | 24.103 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 440 | VAL | 0 | -0.033 | -0.025 | 20.809 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 441 | ILE | 0 | -0.011 | 0.006 | 21.517 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 442 | ALA | 0 | 0.004 | 0.021 | 24.746 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 443 | LYS | 1 | 0.889 | 0.943 | 26.429 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 444 | SER | 0 | -0.065 | -0.039 | 25.456 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 445 | GLY | 0 | -0.003 | 0.003 | 27.462 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 446 | ILE | 0 | -0.028 | 0.001 | 26.543 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 447 | SER | 0 | 0.047 | 0.015 | 30.698 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 448 | SER | 0 | 0.067 | 0.024 | 31.262 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 449 | GLN | 0 | 0.050 | 0.035 | 31.093 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 450 | GLN | 0 | 0.026 | -0.005 | 28.737 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 451 | GLN | 0 | -0.024 | -0.016 | 26.924 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 452 | SER | 0 | 0.022 | 0.010 | 26.041 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 453 | MET | 0 | -0.022 | -0.013 | 26.123 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 454 | ARG | 1 | 0.748 | 0.842 | 20.085 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 455 | LEU | 0 | 0.037 | 0.015 | 21.634 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 456 | ALA | 0 | 0.019 | 0.006 | 21.261 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 457 | ASN | 0 | -0.069 | -0.057 | 20.637 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 458 | LEU | 0 | -0.008 | 0.002 | 16.652 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 459 | LEU | 0 | 0.011 | 0.000 | 16.360 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 460 | MET | 0 | -0.007 | 0.000 | 17.253 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 461 | LEU | 0 | -0.004 | 0.018 | 13.941 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 462 | LEU | 0 | 0.031 | 0.020 | 12.379 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 463 | SER | 0 | -0.047 | -0.029 | 12.822 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 464 | HIS | 0 | -0.010 | -0.007 | 12.669 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 465 | VAL | 0 | 0.015 | 0.006 | 7.341 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 466 | ARG | 1 | 0.863 | 0.919 | 8.632 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 467 | HIS | 0 | -0.029 | 0.003 | 10.245 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 468 | ALA | 0 | 0.057 | 0.017 | 6.323 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 469 | SER | 0 | -0.001 | -0.032 | 5.780 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 470 | ASN | 0 | -0.005 | -0.008 | 6.024 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 471 | LYS | 1 | 0.878 | 0.931 | 6.806 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 472 | GLY | 0 | 0.032 | 0.008 | 2.762 | -1.680 | -1.128 | 0.599 | -0.469 | -0.682 | 0.000 |
193 | A | 473 | MET | 0 | 0.001 | -0.003 | 2.906 | -2.244 | -1.207 | 0.614 | -0.218 | -1.434 | -0.008 |
194 | A | 474 | GLU | -1 | -0.861 | -0.910 | 5.722 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 475 | HIS | 0 | 0.006 | 0.009 | 1.851 | -20.048 | -24.040 | 14.032 | -5.022 | -5.018 | -0.055 |
196 | A | 476 | LEU | 0 | 0.019 | 0.009 | 2.488 | -4.968 | -1.368 | 5.378 | -2.050 | -6.927 | 0.017 |
197 | A | 477 | LEU | 0 | 0.017 | -0.002 | 3.647 | 0.407 | 0.717 | 0.043 | -0.019 | -0.335 | 0.001 |
198 | A | 478 | ASN | 0 | -0.040 | -0.004 | 6.260 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 479 | MET | 0 | 0.015 | 0.010 | 2.943 | -0.673 | 0.207 | 0.114 | -0.299 | -0.696 | 0.002 |
200 | A | 480 | LYS | 1 | 0.903 | 0.953 | 5.887 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 481 | SER | 0 | -0.096 | -0.050 | 8.194 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 482 | LYS | 1 | 0.941 | 0.959 | 9.379 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 483 | ASN | 0 | -0.044 | -0.016 | 10.596 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 484 | VAL | 0 | -0.021 | 0.000 | 7.024 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 485 | VAL | 0 | -0.030 | -0.017 | 4.074 | 0.101 | 0.261 | 0.000 | -0.016 | -0.144 | 0.000 |
206 | A | 486 | PRO | 0 | -0.015 | -0.006 | 7.274 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 487 | VAL | 0 | 0.010 | 0.007 | 9.034 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 488 | TYR | 0 | -0.002 | 0.014 | 7.744 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 489 | ASP | -1 | -0.823 | -0.911 | 11.140 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 490 | LEU | 0 | -0.005 | 0.006 | 11.398 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 491 | LEU | 0 | 0.023 | -0.005 | 5.051 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 492 | LEU | 0 | -0.036 | -0.016 | 9.135 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 493 | GLU | -1 | -0.783 | -0.880 | 11.182 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 494 | MET | 0 | 0.008 | -0.004 | 9.510 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 495 | LEU | 0 | -0.016 | -0.001 | 6.322 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 496 | ASN | 0 | -0.068 | -0.029 | 10.567 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 497 | ALA | 0 | -0.006 | 0.024 | 13.457 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | C | 604 | HIS | 0 | -0.033 | -0.029 | 18.677 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | C | 605 | LYS | 1 | 0.879 | 0.914 | 15.705 | 0.546 | 0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | C | 606 | LEU | 0 | 0.031 | 0.008 | 14.663 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | C | 607 | VAL | 0 | 0.027 | 0.009 | 17.046 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | C | 608 | GLN | 0 | -0.011 | 0.003 | 19.767 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | C | 609 | LEU | 0 | 0.012 | 0.030 | 14.397 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | C | 610 | LEU | 0 | 0.001 | 0.003 | 17.402 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | C | 611 | THR | 0 | -0.065 | -0.038 | 19.439 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | C | 612 | THR | 0 | -0.067 | -0.040 | 21.271 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | C | 613 | THR | 0 | 0.005 | -0.004 | 20.572 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | W | 7 | HOH | 0 | -0.018 | -0.016 | 2.454 | -1.972 | -1.026 | 0.972 | -0.829 | -1.090 | 0.007 |