FMODB ID: M3G8Z
Calculation Name: 3VBC-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3VBC
Chain ID: A
UniProt ID: Q9JIP3
Base Structure: X-ray
Registration Date: 2023-06-20
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 | OptHSide |
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 | 136 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1269458.615125 |
---|---|
FMO2-HF: Nuclear repulsion | 1214991.520917 |
FMO2-HF: Total energy | -54467.094208 |
FMO2-MP2: Total energy | -54624.316425 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:325:LEU)
Summations of interaction energy for
fragment #1(A:325: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. |
-3.088 | -0.096000000000001 | 0.011 | -1.509 | -1.494 | 0.006 |
Interaction energy analysis for fragmet #1(A:325: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 | A | 327 | PRO | 0 | 0.010 | 0.021 | 3.439 | -2.706 | 0.286 | 0.011 | -1.509 | -1.494 | 0.006 |
4 | A | 328 | LEU | 0 | -0.057 | -0.035 | 5.006 | 0.595 | 0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 329 | ILE | 0 | 0.027 | 0.024 | 6.031 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 330 | LYS | 1 | 0.823 | 0.889 | 6.222 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 331 | VAL | 0 | 0.005 | -0.003 | 10.060 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 332 | LEU | 0 | -0.009 | 0.012 | 13.636 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 333 | VAL | 0 | -0.024 | -0.016 | 15.932 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 334 | VAL | 0 | -0.005 | 0.009 | 19.424 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 335 | TYR | 0 | 0.007 | -0.012 | 22.395 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 336 | PRO | 0 | 0.017 | 0.020 | 25.768 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 337 | SER | 0 | -0.003 | -0.015 | 29.417 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 338 | GLU | -1 | -0.807 | -0.915 | 30.591 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 339 | ILE | 0 | 0.071 | 0.012 | 32.995 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 340 | CYS | 0 | -0.041 | -0.019 | 34.437 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 341 | PHE | 0 | 0.033 | 0.023 | 27.814 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 342 | HIS | 0 | 0.036 | 0.019 | 28.240 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 343 | HIS | 0 | 0.020 | 0.003 | 29.322 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 344 | THR | 0 | -0.007 | -0.003 | 28.350 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 345 | VAL | 0 | 0.008 | 0.013 | 24.548 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 346 | CYS | 0 | -0.026 | 0.000 | 24.599 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 347 | ARG | 1 | 0.901 | 0.948 | 24.773 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 348 | PHE | 0 | 0.029 | 0.003 | 20.618 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 349 | THR | 0 | 0.022 | 0.009 | 20.404 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 350 | ASP | -1 | -0.853 | -0.912 | 19.851 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 351 | PHE | 0 | -0.029 | -0.016 | 20.811 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 352 | LEU | 0 | 0.031 | 0.001 | 16.399 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 353 | GLN | 0 | 0.017 | 0.017 | 15.921 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 354 | ASN | 0 | -0.075 | -0.039 | 16.255 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 355 | TYR | 0 | -0.056 | -0.029 | 18.522 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 356 | CYS | 0 | -0.032 | -0.014 | 16.297 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 357 | ARG | 1 | 0.840 | 0.940 | 11.847 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 358 | SER | 0 | 0.025 | 0.009 | 11.762 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 359 | GLU | -1 | -0.820 | -0.902 | 7.883 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 360 | VAL | 0 | -0.041 | -0.019 | 12.012 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 361 | ILE | 0 | -0.026 | -0.007 | 11.526 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 362 | LEU | 0 | 0.036 | 0.006 | 15.800 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 363 | GLH | 0 | 0.009 | -0.036 | 19.553 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 364 | ALA | 0 | -0.037 | -0.019 | 22.285 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 365 | TRP | 0 | -0.036 | -0.023 | 17.770 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 366 | GLN | 0 | 0.024 | 0.014 | 15.034 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 367 | ALA | 0 | 0.041 | 0.021 | 20.593 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 368 | ALA | 0 | 0.026 | 0.012 | 22.387 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 369 | ALA | 0 | 0.059 | 0.028 | 19.202 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 370 | ILE | 0 | 0.001 | -0.002 | 21.161 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 371 | ALA | 0 | -0.061 | -0.024 | 23.465 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 372 | GLU | -1 | -0.956 | -0.972 | 23.253 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 373 | MET | 0 | -0.090 | -0.026 | 18.012 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 374 | GLY | 0 | 0.043 | 0.030 | 23.560 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 375 | PRO | 0 | 0.016 | -0.020 | 24.000 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 376 | VAL | 0 | 0.036 | 0.017 | 23.462 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 377 | GLN | 0 | 0.059 | 0.031 | 20.404 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 378 | TRP | 0 | 0.014 | -0.002 | 18.295 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 379 | LEU | 0 | 0.015 | 0.003 | 18.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 380 | THR | 0 | -0.026 | -0.014 | 18.230 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 381 | THR | 0 | -0.023 | -0.023 | 14.841 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 382 | GLN | 0 | 0.014 | 0.005 | 13.965 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 383 | LYS | 1 | 0.850 | 0.935 | 13.525 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 384 | GLN | 0 | -0.084 | -0.052 | 12.857 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 385 | ALA | 0 | -0.016 | 0.006 | 9.559 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 386 | ALA | 0 | -0.031 | -0.002 | 8.737 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 387 | ASP | -1 | -0.804 | -0.890 | 7.236 | -0.591 | -0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 388 | LYS | 1 | 0.788 | 0.877 | 10.093 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 389 | VAL | 0 | -0.026 | -0.013 | 13.780 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 390 | VAL | 0 | -0.007 | -0.006 | 16.772 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 391 | PHE | 0 | 0.005 | 0.010 | 19.674 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 392 | LEU | 0 | -0.029 | -0.020 | 23.201 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 393 | LEU | 0 | 0.000 | -0.013 | 25.129 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 394 | PRO | 0 | -0.014 | 0.001 | 28.846 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 395 | SER | 0 | -0.045 | -0.031 | 31.967 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 417 | GLN | 0 | -0.052 | -0.010 | 30.770 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 418 | ASP | -1 | -0.828 | -0.898 | 28.590 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 419 | LEU | 0 | 0.043 | 0.028 | 23.608 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 420 | PHE | 0 | -0.016 | 0.010 | 25.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 421 | PRO | 0 | 0.012 | 0.008 | 27.038 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 422 | LEU | 0 | -0.001 | -0.001 | 26.328 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 423 | ALA | 0 | 0.043 | 0.013 | 22.687 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 424 | PHE | 0 | 0.011 | 0.003 | 24.083 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 425 | ASN | 0 | -0.068 | -0.036 | 26.282 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 426 | LEU | 0 | -0.011 | -0.009 | 23.248 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 427 | PHE | 0 | 0.013 | -0.010 | 19.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 428 | CYS | 0 | -0.029 | 0.001 | 22.766 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 429 | SER | 0 | 0.019 | 0.008 | 24.296 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 430 | ASP | -1 | -0.854 | -0.912 | 19.900 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 431 | PHE | 0 | -0.066 | -0.024 | 21.157 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 432 | SER | 0 | 0.024 | 0.009 | 22.327 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 433 | SER | 0 | -0.033 | -0.009 | 19.793 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 434 | GLN | 0 | 0.031 | 0.001 | 20.338 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 435 | THR | 0 | -0.067 | -0.026 | 16.629 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 436 | HIS | 0 | 0.005 | 0.005 | 12.405 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 437 | LEU | 0 | 0.035 | 0.020 | 15.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 438 | HIS | 0 | 0.031 | 0.008 | 16.656 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 439 | LYS | 1 | 0.887 | 0.959 | 11.567 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 440 | TYR | 0 | -0.029 | -0.023 | 16.184 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 441 | LEU | 0 | 0.001 | 0.001 | 17.248 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 442 | VAL | 0 | 0.010 | 0.009 | 20.866 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 443 | VAL | 0 | -0.025 | -0.014 | 22.069 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 444 | TYR | 0 | -0.046 | -0.024 | 25.126 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 445 | LEU | 0 | 0.017 | -0.014 | 26.522 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 446 | GLY | 0 | 0.043 | 0.026 | 29.701 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 447 | GLY | 0 | 0.020 | 0.014 | 32.566 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 448 | ALA | 0 | -0.012 | -0.025 | 33.885 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 449 | ASP | -1 | -0.934 | -0.955 | 35.967 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 450 | LEU | 0 | -0.023 | -0.015 | 31.383 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 451 | LYS | 1 | 0.990 | 0.982 | 35.630 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 452 | GLY | 0 | -0.060 | -0.026 | 35.089 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 453 | ASP | -1 | -0.818 | -0.891 | 35.369 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 454 | TYR | 0 | -0.028 | -0.042 | 29.936 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 455 | ASN | 0 | 0.023 | -0.008 | 30.835 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 456 | ALA | 0 | 0.025 | 0.022 | 28.782 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 457 | LEU | 0 | 0.037 | 0.012 | 25.678 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 458 | SER | 0 | -0.063 | -0.030 | 27.408 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 459 | VAL | 0 | -0.027 | -0.013 | 25.806 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 460 | CYS | 0 | -0.052 | 0.001 | 23.213 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 461 | PRO | 0 | 0.019 | 0.015 | 21.116 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 462 | GLN | 0 | -0.029 | -0.016 | 24.121 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 463 | TYR | 0 | -0.009 | -0.003 | 21.661 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 464 | HIS | 0 | 0.021 | 0.006 | 26.165 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 465 | LEU | 0 | -0.032 | 0.027 | 23.510 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 466 | MET | 0 | 0.007 | -0.032 | 25.347 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 467 | LYS | 1 | 0.940 | 0.965 | 28.231 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 468 | ASP | -1 | -0.795 | -0.884 | 26.261 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 469 | ALA | 0 | -0.016 | -0.018 | 24.036 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 470 | THR | 0 | 0.038 | 0.012 | 22.448 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 471 | ALA | 0 | 0.015 | 0.021 | 21.851 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 472 | PHE | 0 | 0.044 | 0.010 | 18.967 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 473 | HIS | 0 | 0.031 | 0.013 | 15.987 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 474 | THR | 0 | -0.034 | -0.031 | 16.966 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 475 | GLU | -1 | -0.860 | -0.910 | 16.984 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 476 | LEU | 0 | 0.004 | -0.004 | 14.263 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 477 | LEU | 0 | 0.008 | 0.005 | 12.675 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 478 | LYS | 1 | 0.818 | 0.912 | 12.381 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 479 | ALA | 0 | 0.001 | -0.006 | 10.606 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 480 | THR | 0 | -0.042 | -0.004 | 7.846 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 481 | GLN | 0 | -0.063 | -0.014 | 8.334 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |