FMODB ID: 1JK5Z
Calculation Name: 1L2J-A-Xray165
Preferred Name: Estrogen receptor beta
Target Type: SINGLE PROTEIN
Ligand Name: (r,r)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol
ligand 3-letter code: ETC
PDB ID: 1L2J
Chain ID: A
ChEMBL ID: CHEMBL242
UniProt ID: Q92731
Base Structure: X-ray
Registration Date: 2020-10-14
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Water(s) essential for molecular recognition. |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 232 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 4.0(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2978147.647373 |
---|---|
FMO2-HF: Nuclear repulsion | 2882830.642166 |
FMO2-HF: Total energy | -95317.005207 |
FMO2-MP2: Total energy | -95584.462188 |
3D Structure
Ligand structure
ETC
Ligand Interaction
Ligand binding energy (frag 1-230,232 : frag 231)
"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. |
-93.7921 | -68.4113 | 68.7842 | -28.5374 | -65.6276 | 0.0924 |
Interactive mode: IFIE and PIEDA for fragment #231(A:600:ETC )
Summations of interaction energy for
fragment #231(A:600:ETC )
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. |
-93.804 | -68.421 | 68.78 | -28.538 | -65.629 | -0.092 |
Interaction energy analysis for fragmet #231(A:600:ETC )
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 | 266 | GLU | 0 | -0.088 | -0.071 | 27.289 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 267 | GLN | 0 | 0.098 | 0.056 | 26.386 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 268 | LEU | 0 | 0.090 | 0.052 | 22.389 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 269 | VAL | 0 | 0.001 | -0.007 | 21.621 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 270 | LEU | 0 | 0.017 | 0.017 | 21.331 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 271 | THR | 0 | 0.037 | 0.005 | 20.936 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 272 | LEU | 0 | -0.026 | -0.017 | 17.131 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 273 | LEU | 0 | -0.066 | -0.041 | 16.956 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 274 | GLU | -1 | -0.947 | -0.964 | 17.739 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 275 | ALA | 0 | -0.065 | -0.029 | 16.764 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 276 | GLU | -1 | -0.949 | -0.986 | 11.638 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 277 | PRO | 0 | -0.055 | -0.008 | 9.740 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 278 | PRO | 0 | 0.002 | -0.006 | 11.142 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 279 | HIS | 0 | 0.003 | 0.013 | 8.092 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 280 | VAL | 0 | 0.006 | 0.003 | 6.362 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 281 | LEU | 0 | -0.006 | -0.005 | 8.030 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 282 | ILE | 0 | -0.066 | -0.045 | 6.776 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 283 | SER | 0 | 0.031 | 0.029 | 10.201 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 284 | ARG | 1 | 0.986 | 0.991 | 11.490 | -0.794 | -0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 285 | PRO | 0 | -0.045 | -0.005 | 10.927 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 286 | SER | 0 | 0.006 | -0.011 | 11.674 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 287 | ALA | 0 | 0.012 | -0.002 | 14.038 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 288 | PRO | 0 | 0.013 | 0.000 | 16.012 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 289 | PHE | 0 | 0.016 | 0.013 | 14.880 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 290 | THR | 0 | -0.092 | -0.112 | 12.285 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 291 | GLU | -1 | -0.808 | -0.934 | 8.731 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 292 | ALA | 0 | 0.010 | -0.002 | 8.399 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 293 | SER | 0 | 0.060 | 0.083 | 7.616 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 294 | MET | 0 | 0.050 | 0.038 | 6.012 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 295 | MET | 0 | 0.058 | 0.019 | 3.292 | -0.530 | 0.335 | 0.053 | -0.165 | -0.753 | 0.000 |
31 | A | 296 | MET | 0 | -0.014 | 0.037 | 3.550 | -0.679 | -0.148 | 0.023 | -0.210 | -0.345 | -0.001 |
32 | A | 297 | SER | 0 | 0.023 | -0.008 | 5.859 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 298 | LEU | 0 | 0.009 | 0.012 | 2.028 | -1.830 | -1.941 | 5.610 | -1.372 | -4.127 | 0.006 |
34 | A | 299 | THR | 0 | 0.026 | -0.003 | 2.257 | -5.260 | -3.021 | 3.125 | -1.879 | -3.485 | -0.009 |
35 | A | 300 | LYS | 1 | 0.918 | 0.967 | 2.905 | 1.748 | 0.073 | 0.070 | 1.940 | -0.335 | -0.001 |
36 | A | 301 | LEU | 0 | -0.051 | -0.028 | 2.677 | -0.785 | 0.717 | 0.331 | -0.395 | -1.438 | 0.002 |
37 | A | 302 | ALA | 0 | 0.038 | 0.003 | 2.129 | -3.074 | -1.303 | 2.328 | -1.198 | -2.900 | -0.001 |
38 | A | 303 | ASP | -1 | -0.854 | -0.926 | 3.554 | -0.642 | -0.460 | 0.054 | 0.072 | -0.308 | 0.000 |
39 | A | 304 | LYS | 1 | 0.957 | 0.965 | 6.658 | 1.127 | 1.127 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 305 | GLU | -1 | -0.838 | -0.899 | 1.563 | -33.099 | -41.091 | 23.558 | -10.611 | -4.955 | -0.099 |
41 | A | 306 | LEU | 0 | 0.038 | 0.024 | 5.872 | 0.735 | 0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 307 | VAL | 0 | 0.066 | 0.039 | 8.139 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 308 | HIS | 0 | -0.082 | -0.050 | 8.498 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 309 | MET | 0 | -0.025 | 0.001 | 8.355 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 310 | ILE | 0 | 0.089 | 0.053 | 10.226 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 311 | SER | 0 | -0.067 | -0.031 | 13.359 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 312 | TRP | 0 | -0.027 | -0.019 | 12.182 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 313 | ALA | 0 | 0.027 | 0.008 | 14.041 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 314 | LYS | 1 | 0.937 | 0.968 | 15.801 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 315 | LYS | 1 | 0.894 | 0.959 | 15.885 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 316 | ILE | 0 | 0.001 | 0.013 | 16.250 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 317 | PRO | 0 | -0.047 | -0.046 | 19.990 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 318 | GLY | 0 | 0.047 | 0.016 | 23.788 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 319 | PHE | 0 | 0.037 | 0.029 | 17.513 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 320 | VAL | 0 | 0.003 | -0.012 | 21.561 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 321 | GLU | -1 | -0.968 | -0.968 | 23.504 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 322 | LEU | 0 | -0.104 | -0.045 | 21.780 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 323 | SER | 0 | -0.032 | -0.053 | 25.508 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 324 | LEU | 0 | 0.045 | 0.001 | 22.425 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 325 | PHE | 0 | -0.024 | -0.002 | 21.505 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 326 | ASP | -1 | -0.777 | -0.892 | 20.512 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 327 | GLN | 0 | -0.075 | -0.031 | 19.549 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 328 | VAL | 0 | 0.060 | 0.031 | 16.250 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 329 | ARG | 1 | 0.944 | 0.992 | 15.606 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 330 | LEU | 0 | -0.054 | -0.031 | 15.638 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 331 | LEU | 0 | 0.018 | 0.004 | 13.153 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 332 | GLU | -1 | -0.905 | -0.962 | 11.481 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 333 | SER | 0 | -0.098 | -0.055 | 10.804 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 334 | CYS | 0 | -0.067 | -0.015 | 10.016 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 335 | TRP | 0 | 0.089 | 0.037 | 2.550 | -1.492 | 0.093 | 0.406 | -0.246 | -1.744 | 0.001 |
71 | A | 336 | MET | 0 | -0.020 | 0.025 | 3.184 | -3.586 | -0.393 | 0.682 | -0.790 | -3.085 | 0.007 |
72 | A | 337 | GLU | -1 | -0.858 | -0.961 | 3.939 | -0.350 | 0.034 | 0.002 | -0.089 | -0.297 | 0.000 |
73 | A | 338 | VAL | 0 | -0.020 | -0.007 | 6.602 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 339 | LEU | 0 | -0.009 | -0.003 | 2.468 | -4.995 | -1.571 | 6.098 | -1.996 | -7.526 | 0.012 |
75 | A | 340 | MET | 0 | -0.075 | -0.016 | 2.578 | -3.859 | 0.040 | 1.104 | -1.237 | -3.767 | -0.009 |
76 | A | 341 | MET | 0 | -0.013 | -0.008 | 3.760 | 0.256 | 0.444 | 0.007 | 0.023 | -0.218 | 0.000 |
77 | A | 342 | GLY | 0 | 0.023 | 0.015 | 5.665 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 343 | LEU | 0 | -0.034 | -0.007 | 2.200 | -1.441 | -0.603 | 2.986 | -0.770 | -3.054 | 0.001 |
79 | A | 344 | MET | 0 | -0.019 | -0.014 | 4.628 | -0.656 | -0.503 | -0.001 | -0.017 | -0.135 | 0.000 |
80 | A | 345 | TRP | 0 | 0.024 | 0.014 | 7.748 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 346 | ARG | 1 | 0.861 | 0.949 | 2.425 | -6.985 | -5.342 | 0.719 | -0.907 | -1.455 | 0.011 |
82 | A | 347 | SER | 0 | -0.105 | -0.046 | 7.912 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 348 | ILE | 0 | 0.020 | 0.031 | 10.406 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 349 | ASP | -1 | -0.923 | -0.968 | 12.620 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 350 | HIS | 0 | -0.053 | -0.027 | 12.801 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 351 | PRO | 0 | 0.021 | -0.015 | 12.572 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 352 | GLY | 0 | -0.019 | -0.004 | 11.929 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 353 | LYS | 1 | 0.956 | 0.981 | 9.995 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 354 | LEU | 0 | -0.012 | 0.010 | 3.246 | -0.343 | -0.012 | 0.023 | -0.059 | -0.295 | 0.000 |
90 | A | 355 | ILE | 0 | 0.018 | -0.022 | 7.047 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 356 | PHE | 0 | 0.011 | 0.009 | 1.978 | -3.833 | -0.985 | 3.777 | -1.377 | -5.247 | 0.008 |
92 | A | 357 | ALA | 0 | 0.007 | -0.011 | 4.976 | -1.045 | -0.943 | -0.001 | -0.004 | -0.097 | 0.000 |
93 | A | 358 | PRO | 0 | -0.025 | -0.013 | 7.704 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 359 | ASP | -1 | -0.897 | -0.932 | 11.414 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 360 | LEU | 0 | -0.049 | -0.034 | 6.184 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 361 | VAL | 0 | 0.003 | 0.009 | 8.803 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 362 | LEU | 0 | -0.032 | -0.014 | 5.603 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 363 | ASP | -1 | -0.765 | -0.895 | 9.222 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 364 | ARG | 1 | 0.866 | 0.910 | 9.611 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 365 | ASP | -1 | -0.959 | -0.986 | 10.341 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 366 | GLU | -1 | -0.933 | -0.981 | 10.143 | 0.801 | 0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 367 | GLY | 0 | 0.020 | 0.016 | 7.957 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 368 | LYS | 1 | 0.833 | 0.914 | 8.651 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 369 | CYS | 0 | -0.076 | 0.000 | 10.298 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 370 | VAL | 0 | 0.038 | 0.019 | 5.591 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 371 | GLU | -1 | -0.950 | -0.995 | 7.385 | -0.744 | -0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 372 | GLY | 0 | 0.046 | 0.020 | 6.378 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 373 | ILE | 0 | 0.022 | 0.023 | 3.010 | -2.254 | -0.447 | 0.181 | -0.462 | -1.527 | 0.003 |
109 | A | 374 | LEU | 0 | -0.016 | -0.005 | 5.373 | 0.198 | 0.313 | -0.001 | -0.001 | -0.113 | 0.000 |
110 | A | 375 | GLU | -1 | -0.851 | -0.928 | 7.326 | -1.151 | -1.151 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 376 | ILE | 0 | -0.008 | 0.007 | 2.532 | -1.514 | 0.164 | 0.956 | -0.396 | -2.239 | -0.001 |
112 | A | 377 | PHE | 0 | 0.038 | -0.006 | 3.392 | -0.206 | 0.738 | 0.036 | -0.209 | -0.771 | -0.001 |
113 | A | 378 | ASP | -1 | -0.873 | -0.895 | 5.381 | 0.177 | 0.208 | -0.001 | -0.001 | -0.030 | 0.000 |
114 | A | 379 | MET | 0 | -0.021 | -0.017 | 7.122 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 380 | LEU | 0 | 0.066 | 0.028 | 2.700 | -0.673 | -0.072 | 0.708 | -0.183 | -1.126 | -0.001 |
116 | A | 381 | LEU | 0 | 0.024 | 0.050 | 6.479 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 382 | ALA | 0 | -0.045 | -0.020 | 8.710 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 383 | THR | 0 | -0.006 | -0.027 | 9.584 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 384 | THR | 0 | -0.005 | -0.025 | 8.491 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 385 | SER | 0 | -0.036 | -0.022 | 10.768 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 386 | ARG | 1 | 0.916 | 0.978 | 14.116 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 387 | PHE | 0 | 0.058 | 0.019 | 11.637 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 388 | ARG | 1 | 0.900 | 0.954 | 13.525 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 389 | GLU | -1 | -0.961 | -0.980 | 16.504 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 390 | LEU | 0 | -0.055 | -0.031 | 18.402 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 391 | LYS | 1 | 0.964 | 0.983 | 19.425 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 392 | LEU | 0 | -0.045 | -0.001 | 13.991 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 393 | GLN | 0 | -0.010 | -0.015 | 17.769 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 394 | HIS | 0 | 0.088 | 0.032 | 14.809 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 395 | LYS | 1 | 0.975 | 0.977 | 16.828 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 396 | GLU | -1 | -0.756 | -0.850 | 18.593 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 397 | TYR | 0 | 0.039 | 0.014 | 9.449 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 398 | LEU | 0 | -0.005 | 0.001 | 14.157 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 399 | CYS | 0 | -0.043 | -0.008 | 15.685 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 400 | VAL | 0 | 0.040 | 0.008 | 13.500 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 401 | LYS | 1 | 0.870 | 0.949 | 9.508 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 402 | ALA | 0 | 0.030 | 0.008 | 13.054 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 403 | MET | 0 | -0.053 | -0.012 | 15.809 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 404 | ILE | 0 | -0.001 | 0.006 | 10.285 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 405 | LEU | 0 | -0.025 | -0.017 | 13.288 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 406 | LEU | 0 | -0.027 | -0.027 | 14.108 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 407 | ASN | 0 | -0.075 | -0.029 | 16.589 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 408 | SER | 0 | 0.093 | 0.068 | 12.907 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 409 | SER | 0 | -0.009 | -0.019 | 14.580 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 410 | MET | 0 | -0.076 | -0.050 | 16.065 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 411 | TYR | 0 | 0.042 | 0.014 | 19.278 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 412 | PRO | 0 | -0.060 | -0.033 | 21.122 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 413 | LEU | 0 | 0.040 | 0.034 | 20.357 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 414 | VAL | 0 | -0.039 | -0.014 | 23.572 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 415 | THR | 0 | 0.006 | 0.007 | 25.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 416 | ALA | 0 | 0.053 | 0.025 | 27.710 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 417 | THR | 0 | 0.041 | -0.002 | 29.691 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 418 | GLN | 0 | -0.032 | -0.015 | 30.913 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 419 | ASP | -1 | -0.791 | -0.878 | 25.826 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 420 | ALA | 0 | -0.017 | 0.003 | 29.036 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 421 | ASP | -1 | -0.908 | -0.968 | 30.787 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 422 | SER | 0 | 0.010 | 0.012 | 25.461 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 423 | SER | 0 | 0.040 | 0.018 | 26.057 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 424 | ARG | 1 | 0.890 | 0.949 | 26.967 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 425 | LYS | 1 | 0.906 | 0.955 | 27.381 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 426 | LEU | 0 | 0.068 | 0.044 | 20.622 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 427 | ALA | 0 | -0.030 | -0.014 | 24.169 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 428 | HIS | 0 | 0.001 | -0.006 | 26.092 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 429 | LEU | 0 | -0.011 | 0.012 | 22.470 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 430 | LEU | 0 | 0.038 | 0.025 | 19.866 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 431 | ASN | 0 | 0.013 | 0.020 | 22.814 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 432 | ALA | 0 | 0.035 | 0.026 | 25.389 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 433 | VAL | 0 | -0.005 | -0.012 | 19.132 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 434 | THR | 0 | -0.037 | -0.041 | 22.383 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 435 | ASP | -1 | -0.898 | -0.952 | 23.364 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 436 | ALA | 0 | -0.093 | -0.047 | 23.020 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 437 | LEU | 0 | 0.028 | 0.013 | 19.665 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 438 | VAL | 0 | 0.036 | 0.017 | 22.698 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 439 | TRP | 0 | -0.038 | -0.025 | 26.083 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 440 | VAL | 0 | -0.036 | -0.038 | 22.017 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 441 | ILE | 0 | -0.006 | 0.005 | 22.628 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 442 | ALA | 0 | 0.021 | 0.024 | 25.833 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 443 | LYS | 1 | 0.841 | 0.918 | 28.159 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 444 | SER | 0 | -0.041 | -0.016 | 26.489 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 445 | GLY | 0 | -0.019 | -0.010 | 28.229 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 446 | ILE | 0 | -0.035 | -0.005 | 27.494 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 447 | SER | 0 | 0.069 | 0.024 | 31.689 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 448 | SER | 0 | 0.051 | 0.011 | 32.269 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 449 | GLN | 0 | 0.021 | -0.003 | 32.144 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 450 | GLN | 0 | 0.009 | 0.005 | 29.413 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 451 | GLN | 0 | 0.024 | 0.022 | 27.978 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 452 | SER | 0 | -0.013 | 0.002 | 27.115 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 453 | MET | 0 | 0.001 | 0.004 | 26.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 454 | ARG | 1 | 0.727 | 0.841 | 21.159 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 455 | LEU | 0 | 0.039 | 0.018 | 22.340 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 456 | ALA | 0 | 0.022 | 0.007 | 22.090 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 457 | ASN | 0 | 0.015 | -0.005 | 20.912 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 458 | LEU | 0 | -0.016 | -0.011 | 17.638 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 459 | LEU | 0 | 0.003 | -0.003 | 17.164 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 460 | MET | 0 | -0.028 | 0.003 | 17.852 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 461 | LEU | 0 | 0.011 | -0.008 | 14.314 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 462 | LEU | 0 | 0.032 | 0.028 | 12.917 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 463 | SER | 0 | 0.002 | 0.001 | 13.009 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 464 | HIS | 0 | -0.087 | -0.034 | 11.847 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 465 | VAL | 0 | 0.039 | 0.016 | 7.635 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 466 | ARG | 1 | 0.978 | 0.998 | 8.891 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 467 | HIS | 0 | 0.013 | 0.009 | 10.616 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 468 | ALA | 0 | -0.024 | -0.021 | 6.278 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 469 | SER | 0 | 0.020 | -0.022 | 5.621 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 470 | ASN | 0 | -0.032 | -0.021 | 6.688 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 471 | LYS | 1 | 0.965 | 0.993 | 6.030 | 1.134 | 1.134 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 472 | GLY | 0 | 0.060 | 0.014 | 2.825 | -1.699 | -1.039 | 0.305 | -0.422 | -0.544 | 0.001 |
208 | A | 473 | MET | 0 | -0.025 | -0.003 | 3.076 | 0.303 | 1.537 | 0.466 | -0.402 | -1.299 | -0.003 |
209 | A | 474 | GLU | -1 | -0.913 | -0.965 | 5.515 | -0.716 | -0.663 | -0.001 | -0.003 | -0.049 | 0.000 |
210 | A | 475 | HIS | 0 | -0.053 | -0.011 | 2.174 | -13.275 | -9.386 | 2.558 | -2.691 | -3.755 | -0.027 |
211 | A | 476 | LEU | 0 | -0.014 | -0.022 | 1.963 | -0.049 | -3.605 | 12.080 | -1.988 | -6.536 | 0.009 |
212 | A | 477 | LEU | 0 | -0.068 | -0.013 | 4.180 | -0.615 | -0.408 | 0.006 | -0.093 | -0.121 | 0.000 |
213 | A | 478 | ASN | 0 | -0.051 | -0.053 | 6.889 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 479 | MET | 0 | 0.061 | 0.084 | 3.641 | -0.931 | -0.293 | 0.020 | -0.157 | -0.501 | 0.001 |
215 | A | 480 | LYS | 1 | 0.931 | 0.975 | 6.769 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 481 | CYS | 0 | 0.005 | -0.014 | 9.189 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 482 | LYS | 1 | 0.858 | 0.943 | 8.719 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 483 | ASN | 0 | -0.046 | -0.032 | 10.218 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 484 | VAL | 0 | -0.035 | -0.018 | 4.964 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 485 | VAL | 0 | 0.024 | 0.023 | 7.167 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 486 | PRO | 0 | 0.015 | 0.002 | 6.209 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 487 | VAL | 0 | 0.042 | -0.005 | 2.660 | -1.377 | -0.195 | 0.513 | -0.243 | -1.452 | -0.001 |
223 | A | 488 | TYR | 0 | 0.002 | 0.003 | 5.678 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 489 | ASP | -1 | -0.838 | -0.926 | 8.181 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 490 | LEU | 0 | -0.036 | -0.009 | 6.572 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 491 | LEU | 0 | -0.035 | -0.015 | 8.493 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 492 | LEU | 0 | -0.040 | -0.031 | 10.413 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 493 | GLU | -1 | -0.980 | -0.980 | 13.210 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 494 | MET | 0 | -0.069 | -0.019 | 9.170 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 495 | LEU | -1 | -1.048 | -1.006 | 13.230 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 6 | HOH | 0 | 0.034 | 0.024 | 8.939 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |