![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: M344Z
Calculation Name: 3IF8-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3IF8
Chain ID: B
UniProt ID: Q9H900
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 237 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2664846.928019 |
---|---|
FMO2-HF: Nuclear repulsion | 2567806.238932 |
FMO2-HF: Total energy | -97040.689087 |
FMO2-MP2: Total energy | -97323.029887 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F021040/ligand_interaction/ligand_F021040.png)
Ligand Interaction
![ligand interaction](./Kdata/F021040/ligand_interaction/ligand_interaction_F021040.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:339:LEU)
Summations of interaction energy for
fragment #1(B:339:LEU)
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. |
-3.559 | -1.543 | 1.727 | -1.521 | -2.221 | -0.01 |
Interaction energy analysis for fragmet #1(B:339:LEU)
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 | 341 | LYS | 1 | 0.984 | 0.992 | 2.443 | -2.329 | -0.500 | 1.728 | -1.505 | -2.051 | -0.010 |
4 | B | 342 | VAL | 0 | 0.031 | 0.018 | 4.072 | 0.364 | 0.551 | -0.001 | -0.016 | -0.170 | 0.000 |
5 | B | 343 | ARG | 1 | 0.775 | 0.865 | 6.249 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 344 | SER | 0 | 0.010 | -0.011 | 9.403 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 345 | ASP | -1 | -0.902 | -0.930 | 11.203 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 346 | LEU | 0 | -0.040 | -0.030 | 13.460 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 347 | ASP | -1 | -0.737 | -0.869 | 16.482 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 348 | PHE | 0 | 0.049 | 0.008 | 20.242 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 349 | ALA | 0 | 0.037 | 0.015 | 22.781 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 350 | GLU | -1 | -0.730 | -0.857 | 17.712 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 351 | GLN | 0 | -0.077 | -0.047 | 17.833 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 352 | LEU | 0 | -0.019 | -0.007 | 19.392 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 353 | TRP | 0 | 0.053 | 0.042 | 17.974 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 354 | CYS | 0 | -0.049 | -0.021 | 16.274 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 355 | LYS | 1 | 0.951 | 0.978 | 18.633 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 356 | MET | 0 | -0.016 | 0.003 | 21.124 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 357 | SER | 0 | -0.051 | -0.020 | 19.689 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 358 | SER | 0 | -0.015 | -0.013 | 19.387 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 359 | SER | 0 | -0.090 | -0.042 | 21.398 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 360 | VAL | 0 | -0.031 | -0.002 | 24.967 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 361 | ILE | 0 | 0.023 | 0.012 | 27.543 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 362 | SER | 0 | -0.036 | -0.024 | 30.076 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 363 | TYR | 0 | 0.011 | -0.022 | 32.510 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 364 | GLN | 0 | 0.052 | 0.006 | 34.624 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 365 | ASP | -1 | -0.844 | -0.903 | 30.618 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 366 | LEU | 0 | -0.001 | 0.006 | 29.127 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 367 | VAL | 0 | 0.017 | 0.020 | 32.121 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 368 | LYS | 1 | 0.962 | 0.988 | 34.134 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 369 | CYS | 0 | -0.009 | -0.008 | 29.384 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 370 | PHE | 0 | 0.015 | -0.011 | 28.533 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 371 | THR | 0 | -0.030 | -0.033 | 32.628 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 372 | LEU | 0 | -0.019 | -0.007 | 32.291 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 373 | ILE | 0 | 0.000 | -0.001 | 28.398 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 374 | ILE | 0 | 0.029 | 0.011 | 32.204 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 375 | GLN | 0 | 0.018 | 0.008 | 35.274 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 376 | SER | 0 | -0.036 | -0.012 | 32.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 377 | LEU | 0 | -0.038 | -0.020 | 31.709 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 378 | GLN | 0 | 0.004 | -0.012 | 35.291 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 379 | ARG | 1 | 0.796 | 0.918 | 36.406 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 380 | GLY | 0 | 0.020 | 0.012 | 36.834 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 381 | ASP | -1 | -0.861 | -0.925 | 34.931 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 382 | ILE | 0 | -0.085 | -0.039 | 29.830 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 383 | GLN | 0 | 0.012 | 0.004 | 30.561 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 384 | PRO | 0 | -0.034 | -0.004 | 26.961 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 385 | TRP | 0 | 0.013 | 0.011 | 18.710 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 386 | LEU | 0 | 0.002 | -0.010 | 23.862 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 387 | HIS | 1 | 0.758 | 0.890 | 17.873 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 388 | SER | 0 | 0.008 | -0.004 | 22.728 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 389 | GLY | 0 | -0.011 | -0.002 | 24.320 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 390 | SER | 0 | 0.018 | 0.004 | 24.760 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 391 | ASN | 0 | -0.022 | -0.013 | 26.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 392 | SER | 0 | 0.035 | 0.038 | 27.059 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 393 | LEU | 0 | 0.043 | -0.002 | 29.225 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 394 | LEU | 0 | 0.012 | 0.003 | 26.804 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 395 | SER | 0 | -0.002 | -0.018 | 27.743 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 396 | LYS | 1 | 0.937 | 0.985 | 29.555 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 397 | LEU | 0 | -0.030 | -0.029 | 33.161 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 398 | ILE | 0 | 0.037 | 0.026 | 28.179 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 399 | HIS | 0 | -0.018 | -0.013 | 29.219 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 400 | GLN | 0 | -0.011 | -0.020 | 33.692 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 401 | SER | 0 | -0.012 | 0.001 | 34.531 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 402 | TYR | 0 | -0.018 | 0.001 | 31.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 403 | HIS | 0 | -0.034 | -0.019 | 33.907 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 404 | GLY | 0 | -0.015 | -0.004 | 38.070 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 405 | THR | 0 | -0.007 | -0.010 | 40.606 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 406 | MET | 0 | -0.041 | -0.011 | 35.825 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 407 | ASP | -1 | -0.859 | -0.917 | 39.459 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 408 | THR | 0 | -0.066 | -0.039 | 40.481 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 409 | VAL | 0 | -0.026 | -0.012 | 36.594 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 410 | SER | 0 | 0.021 | 0.014 | 39.879 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 411 | LEU | 0 | -0.004 | 0.003 | 35.168 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 412 | SER | 0 | 0.015 | 0.011 | 38.599 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 413 | GLY | 0 | 0.057 | 0.017 | 39.380 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 414 | THR | 0 | 0.038 | 0.012 | 35.923 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 415 | ILE | 0 | 0.033 | 0.028 | 34.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 416 | PRO | 0 | 0.032 | 0.018 | 33.370 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 417 | VAL | 0 | 0.021 | 0.004 | 30.917 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 418 | GLN | 0 | -0.017 | 0.002 | 30.022 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 419 | MET | 0 | -0.009 | -0.005 | 29.719 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 420 | LEU | 0 | 0.014 | 0.011 | 24.640 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 421 | LEU | 0 | 0.004 | -0.011 | 25.367 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 422 | GLU | -1 | -0.853 | -0.916 | 25.351 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 423 | ILE | 0 | -0.003 | 0.000 | 22.723 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 424 | GLY | 0 | 0.031 | -0.006 | 21.127 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 425 | LEU | 0 | -0.022 | -0.006 | 20.437 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 426 | ASP | -1 | -0.904 | -0.947 | 21.036 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 427 | LYS | 1 | 0.883 | 0.944 | 13.529 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 428 | LEU | 0 | 0.003 | -0.005 | 15.797 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 429 | LYS | 1 | 0.924 | 0.978 | 16.537 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 430 | LYS | 1 | 0.918 | 0.957 | 16.640 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 431 | ASP | -1 | -0.828 | -0.905 | 12.536 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 432 | TYR | 0 | 0.007 | -0.007 | 12.550 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 433 | ILE | 0 | 0.006 | 0.007 | 14.539 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 434 | SER | 0 | -0.090 | -0.043 | 11.583 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 435 | PHE | 0 | 0.023 | 0.015 | 8.293 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 436 | PHE | 0 | 0.022 | -0.011 | 11.315 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 437 | ILE | 0 | -0.016 | -0.010 | 14.476 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 438 | GLY | 0 | -0.015 | 0.009 | 11.673 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 439 | GLN | 0 | -0.032 | -0.015 | 7.146 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 440 | GLU | -1 | -0.943 | -0.960 | 11.093 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 441 | LEU | 0 | -0.050 | -0.030 | 11.946 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 442 | ALA | 0 | -0.016 | -0.024 | 15.745 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 443 | SER | 0 | -0.002 | 0.012 | 18.295 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 444 | LEU | 0 | 0.108 | 0.013 | 20.655 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 445 | ASN | 0 | 0.016 | 0.019 | 22.044 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 446 | HIS | 0 | -0.025 | -0.014 | 22.319 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 447 | LEU | 0 | 0.011 | 0.001 | 18.354 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 448 | GLU | -1 | -0.867 | -0.922 | 22.946 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 449 | TYR | 0 | -0.016 | -0.004 | 25.945 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 450 | PHE | 0 | -0.031 | -0.013 | 22.587 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 451 | ILE | 0 | 0.003 | 0.009 | 20.430 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 452 | ALA | 0 | -0.041 | -0.019 | 24.237 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 453 | PRO | 0 | 0.021 | 0.006 | 28.022 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 454 | SER | 0 | -0.029 | -0.015 | 29.563 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 455 | VAL | 0 | -0.018 | 0.003 | 29.991 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 456 | ASP | -1 | -0.794 | -0.901 | 32.039 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 457 | ILE | 0 | 0.041 | 0.002 | 29.137 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 458 | GLN | 0 | 0.007 | -0.004 | 29.222 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 459 | GLU | -1 | -0.800 | -0.858 | 29.659 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 460 | GLN | 0 | -0.037 | -0.029 | 26.589 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 461 | VAL | 0 | -0.007 | 0.000 | 25.039 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 462 | TYR | 0 | 0.046 | 0.039 | 24.650 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 463 | ARG | 1 | 0.776 | 0.842 | 25.215 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 464 | VAL | 0 | 0.018 | 0.012 | 19.517 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 465 | GLN | 0 | -0.002 | -0.008 | 20.490 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 466 | LYS | 1 | 0.864 | 0.937 | 21.607 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 467 | LEU | 0 | -0.030 | -0.009 | 18.223 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 468 | HIS | 0 | 0.014 | 0.009 | 14.431 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 469 | HIS | 0 | 0.014 | 0.012 | 17.052 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 470 | ILE | 0 | 0.014 | 0.005 | 16.915 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 471 | LEU | 0 | -0.024 | -0.008 | 10.612 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 472 | GLU | -1 | -0.876 | -0.945 | 13.717 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 473 | ILE | 0 | -0.011 | 0.020 | 15.766 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 474 | LEU | 0 | -0.017 | -0.022 | 12.824 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 475 | VAL | 0 | -0.018 | -0.020 | 9.898 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 476 | SER | 0 | -0.026 | -0.028 | 12.247 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 477 | CYS | 0 | -0.023 | -0.009 | 15.184 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 478 | MET | 0 | -0.017 | 0.007 | 8.792 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 479 | PRO | 0 | -0.089 | -0.043 | 12.018 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 480 | PHE | 0 | -0.012 | -0.009 | 12.990 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 481 | ILE | 0 | -0.018 | 0.000 | 14.027 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 482 | LYS | 1 | 0.968 | 0.986 | 7.932 | -1.805 | -1.805 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 483 | SER | 0 | -0.025 | -0.029 | 10.515 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 484 | GLN | 0 | 0.017 | 0.025 | 11.386 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 485 | HIS | 0 | 0.019 | 0.007 | 11.756 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 486 | GLU | -1 | -0.814 | -0.917 | 13.950 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 487 | LEU | 0 | -0.033 | 0.016 | 16.755 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 488 | LEU | 0 | 0.032 | 0.012 | 10.752 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 489 | PHE | 0 | 0.005 | 0.026 | 15.292 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 490 | SER | 0 | -0.034 | -0.060 | 17.275 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 491 | LEU | 0 | -0.007 | 0.009 | 16.937 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 492 | THR | 0 | 0.064 | 0.008 | 16.523 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 493 | GLN | 0 | -0.060 | -0.026 | 18.797 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 494 | ILE | 0 | -0.079 | -0.043 | 22.157 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 495 | CYS | 0 | -0.027 | -0.003 | 20.572 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 496 | ILE | 0 | 0.014 | 0.013 | 20.038 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 497 | LYS | 1 | 0.892 | 0.935 | 23.491 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 498 | TYR | 0 | 0.016 | -0.001 | 25.894 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 499 | TYR | 0 | 0.084 | 0.032 | 22.845 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 500 | LYS | 1 | 0.874 | 0.954 | 26.581 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 501 | GLN | 0 | -0.060 | -0.023 | 28.689 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 502 | ASN | 0 | -0.026 | 0.002 | 29.661 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 503 | PRO | 0 | 0.008 | 0.007 | 29.416 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 504 | LEU | 0 | -0.046 | -0.055 | 23.764 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 505 | ASP | -1 | -0.934 | -0.961 | 27.328 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 506 | GLU | -1 | -0.907 | -0.943 | 29.892 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 507 | GLN | 0 | -0.043 | -0.013 | 29.001 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 508 | HIS | 0 | 0.016 | 0.003 | 27.060 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 509 | ILE | 0 | -0.026 | -0.007 | 27.230 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 510 | PHE | 0 | 0.005 | 0.011 | 23.743 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 511 | GLN | 0 | -0.022 | -0.025 | 25.618 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 512 | LEU | 0 | 0.021 | 0.007 | 19.405 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 513 | PRO | 0 | -0.041 | -0.018 | 23.817 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 514 | VAL | 0 | 0.067 | 0.038 | 21.326 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 515 | ARG | 1 | 0.955 | 0.973 | 23.248 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 516 | PRO | 0 | 0.076 | 0.018 | 23.601 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 517 | THR | 0 | 0.013 | -0.002 | 23.831 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 518 | ALA | 0 | -0.011 | 0.000 | 19.503 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 519 | VAL | 0 | 0.044 | 0.021 | 19.322 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 520 | LYS | 1 | 0.921 | 0.979 | 21.457 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 521 | ASN | 0 | -0.020 | -0.031 | 19.094 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 522 | LEU | 0 | 0.007 | 0.015 | 18.174 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 523 | TYR | 0 | 0.018 | 0.001 | 22.220 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 524 | GLN | 0 | -0.018 | -0.008 | 26.004 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 525 | SER | 0 | -0.026 | 0.004 | 26.921 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 526 | GLU | -1 | -0.937 | -0.958 | 25.152 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 527 | LYS | 1 | 0.835 | 0.906 | 28.356 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 528 | PRO | 0 | -0.011 | 0.003 | 30.518 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 529 | GLN | 0 | 0.021 | -0.003 | 28.888 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 530 | LYS | 1 | 0.921 | 0.945 | 32.310 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 531 | TRP | 0 | 0.001 | 0.017 | 34.205 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 532 | ARG | 1 | 0.891 | 0.919 | 36.551 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 533 | VAL | 0 | 0.011 | 0.022 | 39.196 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 534 | GLU | -1 | -0.894 | -0.960 | 41.974 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 535 | ILE | 0 | 0.002 | 0.000 | 43.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 536 | TYR | 0 | 0.044 | 0.004 | 43.393 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 537 | SER | 0 | 0.054 | 0.017 | 48.760 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 538 | GLY | 0 | 0.032 | 0.041 | 49.793 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 539 | GLN | 0 | 0.024 | -0.018 | 50.164 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 540 | LYS | 1 | 0.851 | 0.946 | 42.570 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 541 | LYS | 1 | 0.944 | 0.953 | 46.996 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 542 | ILE | 0 | -0.020 | 0.000 | 49.026 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 543 | LYS | 1 | 0.903 | 0.948 | 44.619 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 544 | THR | 0 | 0.012 | 0.011 | 48.486 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 545 | VAL | 0 | -0.040 | -0.022 | 42.793 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 546 | TRP | 0 | 0.059 | 0.036 | 41.801 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 547 | GLN | 0 | 0.040 | 0.033 | 38.376 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 548 | LEU | 0 | -0.009 | 0.010 | 38.883 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 549 | SER | 0 | 0.012 | -0.007 | 36.738 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 550 | ASP | -1 | -0.855 | -0.917 | 33.302 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 551 | SER | 0 | 0.000 | 0.001 | 34.596 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 552 | SER | 0 | 0.026 | -0.002 | 37.141 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 553 | PRO | 0 | -0.047 | -0.013 | 37.931 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 554 | ILE | 0 | -0.049 | -0.020 | 39.011 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 555 | ASP | -1 | -0.857 | -0.932 | 37.568 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 556 | HIS | 0 | -0.023 | -0.010 | 40.315 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 557 | LEU | 0 | -0.027 | -0.009 | 43.473 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 558 | ASN | 0 | 0.015 | 0.007 | 44.067 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 559 | PHE | 0 | -0.002 | -0.026 | 43.663 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 560 | HIS | 0 | -0.015 | 0.021 | 46.649 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 576 | ARG | 1 | 0.952 | 0.962 | 34.803 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 577 | ILE | 0 | 0.037 | 0.029 | 40.406 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 578 | PHE | 0 | -0.025 | -0.014 | 38.675 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 579 | PHE | 0 | 0.021 | 0.024 | 39.873 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 580 | THR | 0 | 0.007 | 0.005 | 41.424 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 581 | ASN | 0 | 0.009 | -0.001 | 42.139 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 582 | MET | 0 | 0.019 | -0.016 | 45.036 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 583 | VAL | 0 | -0.031 | 0.010 | 44.758 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 584 | THR | 0 | 0.032 | 0.012 | 47.909 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 585 | CYS | 0 | -0.038 | -0.010 | 51.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 586 | SER | 0 | 0.042 | 0.014 | 53.257 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 587 | GLN | 0 | -0.003 | 0.017 | 56.359 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 588 | VAL | 0 | 0.025 | 0.010 | 57.893 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 589 | HIS | 0 | -0.010 | 0.001 | 60.128 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 590 | PHE | 0 | 0.019 | 0.018 | 59.860 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |