![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 7GQQK
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 | 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 | 237 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2666142.405566 |
---|---|
FMO2-HF: Nuclear repulsion | 2569100.422803 |
FMO2-HF: Total energy | -97041.982763 |
FMO2-MP2: Total energy | -97324.302863 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F021039/ligand_interaction/ligand_F021039.png)
Ligand Interaction
![ligand interaction](./Kdata/F021039/ligand_interaction/ligand_interaction_F021039.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. |
-2.813 | -0.934 | 1.865 | -1.48 | -2.264 | -0.009 |
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 | 0.979 | 0.989 | 2.555 | -1.771 | -0.087 | 1.865 | -1.461 | -2.088 | -0.009 |
4 | B | 342 | VAL | 0 | 0.031 | 0.016 | 4.119 | 0.361 | 0.556 | 0.000 | -0.019 | -0.176 | 0.000 |
5 | B | 343 | ARG | 1 | 0.758 | 0.846 | 6.494 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 344 | SER | 0 | 0.021 | -0.004 | 9.481 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 345 | ASP | -1 | -0.899 | -0.918 | 11.250 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 346 | LEU | 0 | -0.017 | -0.013 | 13.548 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 347 | ASP | -1 | -0.734 | -0.848 | 16.487 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 348 | PHE | 0 | 0.038 | 0.005 | 20.254 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 349 | ALA | 0 | 0.025 | 0.008 | 22.758 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 350 | GLU | -1 | -0.728 | -0.857 | 17.804 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 351 | GLN | 0 | -0.060 | -0.037 | 17.619 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 352 | LEU | 0 | -0.017 | 0.003 | 19.364 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 353 | TRP | 0 | 0.083 | 0.048 | 18.018 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 354 | CYS | 0 | -0.076 | -0.023 | 16.396 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 355 | LYS | 1 | 0.957 | 0.986 | 18.515 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 356 | MET | 0 | -0.001 | 0.021 | 21.052 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 357 | SER | 0 | -0.042 | -0.041 | 19.680 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 358 | SER | 0 | -0.050 | -0.025 | 19.151 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 359 | SER | 0 | -0.064 | -0.044 | 21.244 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 360 | VAL | 0 | -0.040 | -0.012 | 24.839 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 361 | ILE | 0 | 0.022 | 0.018 | 27.353 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 362 | SER | 0 | -0.050 | -0.042 | 29.934 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 363 | TYR | 0 | -0.001 | -0.028 | 32.329 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 364 | GLN | 0 | 0.072 | 0.020 | 34.456 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 365 | ASP | -1 | -0.809 | -0.877 | 30.578 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 366 | LEU | 0 | 0.041 | 0.032 | 29.012 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 367 | VAL | 0 | 0.009 | 0.012 | 31.974 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 368 | LYS | 1 | 0.887 | 0.954 | 33.989 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 369 | CYS | 0 | -0.021 | -0.019 | 29.282 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 370 | PHE | 0 | 0.030 | -0.008 | 28.255 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 371 | THR | 0 | -0.031 | -0.031 | 32.542 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 372 | LEU | 0 | -0.026 | -0.011 | 32.455 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 373 | ILE | 0 | 0.004 | 0.002 | 28.355 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 374 | ILE | 0 | 0.026 | 0.011 | 32.187 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 375 | GLN | 0 | 0.023 | 0.012 | 35.242 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 376 | SER | 0 | -0.050 | -0.014 | 32.967 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 377 | LEU | 0 | 0.004 | -0.011 | 31.570 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 378 | GLN | 0 | -0.021 | -0.023 | 35.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 379 | ARG | 1 | 0.786 | 0.895 | 36.996 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 380 | GLY | 0 | 0.023 | 0.013 | 36.897 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 381 | ASP | -1 | -0.865 | -0.911 | 34.763 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 382 | ILE | 0 | -0.070 | -0.032 | 29.570 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 383 | GLN | 0 | 0.022 | 0.007 | 30.666 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 384 | PRO | 0 | -0.035 | 0.001 | 26.761 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 385 | TRP | 0 | 0.025 | 0.009 | 18.971 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 386 | LEU | 0 | 0.002 | -0.010 | 23.996 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 387 | HIS | 1 | 0.737 | 0.856 | 17.796 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 388 | SER | 0 | 0.000 | -0.004 | 22.823 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 389 | GLY | 0 | -0.013 | -0.001 | 24.505 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 390 | SER | 0 | 0.009 | -0.032 | 24.646 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 391 | ASN | 0 | -0.030 | -0.016 | 26.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 392 | SER | 0 | 0.032 | 0.028 | 26.859 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 393 | LEU | 0 | 0.034 | -0.002 | 29.335 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 394 | LEU | 0 | 0.008 | 0.000 | 26.934 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 395 | SER | 0 | 0.017 | -0.007 | 27.875 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 396 | LYS | 1 | 0.863 | 0.938 | 29.767 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 397 | LEU | 0 | -0.029 | -0.027 | 33.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 398 | ILE | 0 | 0.030 | 0.022 | 28.310 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 399 | HIS | 0 | 0.000 | -0.007 | 29.276 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 400 | GLN | 0 | -0.025 | -0.033 | 33.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 401 | SER | 0 | -0.037 | -0.007 | 34.486 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 402 | TYR | 0 | -0.015 | -0.001 | 31.793 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 403 | HIS | 0 | -0.033 | -0.019 | 33.849 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 404 | GLY | 0 | -0.017 | -0.003 | 38.101 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 405 | THR | 0 | 0.023 | 0.006 | 40.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 406 | MET | 0 | -0.075 | -0.019 | 35.586 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 407 | ASP | -1 | -0.803 | -0.879 | 39.603 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 408 | THR | 0 | -0.046 | -0.027 | 40.507 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 409 | VAL | 0 | -0.025 | -0.015 | 36.560 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 410 | SER | 0 | 0.016 | 0.010 | 39.933 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 411 | LEU | 0 | -0.025 | 0.001 | 35.119 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 412 | SER | 0 | 0.041 | 0.018 | 38.563 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 413 | GLY | 0 | 0.054 | 0.018 | 39.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 414 | THR | 0 | 0.044 | 0.011 | 35.907 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 415 | ILE | 0 | 0.043 | 0.033 | 34.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 416 | PRO | 0 | 0.024 | 0.016 | 33.379 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 417 | VAL | 0 | 0.011 | 0.002 | 30.815 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 418 | GLN | 0 | -0.049 | -0.025 | 30.015 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 419 | MET | 0 | -0.008 | 0.002 | 29.731 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 420 | LEU | 0 | 0.008 | 0.004 | 24.484 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 421 | LEU | 0 | 0.000 | -0.007 | 25.389 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 422 | GLU | -1 | -0.819 | -0.899 | 25.330 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 423 | ILE | 0 | -0.009 | -0.010 | 23.035 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 424 | GLY | 0 | 0.037 | 0.008 | 21.149 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 425 | LEU | 0 | -0.017 | -0.007 | 20.424 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 426 | ASP | -1 | -0.814 | -0.874 | 21.020 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 427 | LYS | 1 | 0.833 | 0.913 | 13.235 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 428 | LEU | 0 | 0.015 | -0.005 | 15.785 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 429 | LYS | 1 | 0.876 | 0.946 | 16.477 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 430 | LYS | 1 | 0.850 | 0.915 | 16.885 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 431 | ASP | -1 | -0.797 | -0.861 | 12.363 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 432 | TYR | 0 | 0.027 | 0.017 | 12.516 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 433 | ILE | 0 | 0.009 | 0.007 | 14.432 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 434 | SER | 0 | -0.076 | -0.039 | 11.870 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 435 | PHE | 0 | 0.019 | 0.011 | 8.257 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 436 | PHE | 0 | 0.023 | -0.010 | 11.223 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 437 | ILE | 0 | -0.023 | -0.015 | 14.403 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 438 | GLY | 0 | 0.001 | 0.019 | 11.681 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 439 | GLN | 0 | -0.039 | -0.020 | 7.250 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 440 | GLU | -1 | -0.953 | -0.966 | 11.192 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 441 | LEU | 0 | -0.044 | -0.024 | 11.994 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 442 | ALA | 0 | -0.021 | -0.025 | 15.847 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 443 | SER | 0 | 0.010 | -0.004 | 18.393 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 444 | LEU | 0 | 0.072 | 0.005 | 20.995 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 445 | ASN | 0 | 0.022 | 0.016 | 22.036 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 446 | HIS | 0 | 0.007 | 0.022 | 22.364 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 447 | LEU | 0 | 0.010 | 0.003 | 18.195 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 448 | GLU | -1 | -0.872 | -0.930 | 22.820 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 449 | TYR | 0 | -0.003 | 0.000 | 25.862 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 450 | PHE | 0 | -0.023 | -0.021 | 22.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 451 | ILE | 0 | -0.004 | 0.000 | 20.228 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 452 | ALA | 0 | -0.008 | 0.006 | 24.165 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 453 | PRO | 0 | 0.019 | 0.003 | 27.896 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 454 | SER | 0 | -0.034 | -0.011 | 29.550 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 455 | VAL | 0 | -0.007 | 0.006 | 30.011 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 456 | ASP | -1 | -0.790 | -0.895 | 31.960 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 457 | ILE | 0 | 0.025 | -0.005 | 29.218 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 458 | GLN | 0 | 0.014 | -0.001 | 29.092 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 459 | GLU | -1 | -0.749 | -0.840 | 29.460 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 460 | GLN | 0 | -0.054 | -0.041 | 26.418 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 461 | VAL | 0 | -0.005 | -0.001 | 24.882 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 462 | TYR | 0 | 0.031 | 0.028 | 24.435 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 463 | ARG | 1 | 0.774 | 0.855 | 24.967 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 464 | VAL | 0 | 0.015 | 0.007 | 19.344 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 465 | GLN | 0 | -0.012 | -0.008 | 20.235 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 466 | LYS | 1 | 0.861 | 0.942 | 21.484 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 467 | LEU | 0 | -0.033 | -0.011 | 18.014 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 468 | HIS | 0 | -0.036 | -0.027 | 15.111 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 469 | HIS | 0 | -0.025 | -0.018 | 17.047 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 470 | ILE | 0 | 0.018 | 0.005 | 17.047 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 471 | LEU | 0 | -0.021 | -0.004 | 10.610 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 472 | GLU | -1 | -0.826 | -0.903 | 13.706 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 473 | ILE | 0 | 0.008 | 0.029 | 15.752 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 474 | LEU | 0 | -0.003 | -0.013 | 12.824 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 475 | VAL | 0 | -0.024 | -0.020 | 9.944 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 476 | SER | 0 | -0.027 | -0.030 | 12.230 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 477 | CYS | 0 | -0.040 | -0.017 | 15.153 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 478 | MET | 0 | -0.014 | 0.005 | 8.890 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 479 | PRO | 0 | -0.092 | -0.046 | 11.992 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 480 | PHE | 0 | -0.017 | -0.012 | 12.896 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 481 | ILE | 0 | -0.010 | 0.006 | 14.237 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 482 | LYS | 1 | 0.974 | 0.988 | 7.869 | -1.637 | -1.637 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 483 | SER | 0 | -0.021 | -0.025 | 10.177 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 484 | GLN | 0 | -0.013 | 0.010 | 11.442 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 485 | HIS | 0 | 0.022 | 0.015 | 11.940 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 486 | GLU | -1 | -0.786 | -0.912 | 14.033 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 487 | LEU | 0 | -0.038 | -0.001 | 16.814 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 488 | LEU | 0 | 0.027 | 0.006 | 11.050 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 489 | PHE | 0 | 0.019 | 0.022 | 15.292 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 490 | SER | 0 | -0.043 | -0.042 | 17.372 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 491 | LEU | 0 | -0.006 | 0.008 | 16.764 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 492 | THR | 0 | 0.073 | 0.023 | 16.421 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 493 | GLN | 0 | -0.049 | -0.023 | 18.781 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 494 | ILE | 0 | -0.074 | -0.043 | 22.157 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 495 | CYS | 0 | -0.036 | -0.005 | 20.548 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 496 | ILE | 0 | 0.019 | 0.010 | 19.953 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 497 | LYS | 1 | 0.895 | 0.939 | 23.480 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 498 | TYR | 0 | 0.004 | -0.020 | 25.877 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 499 | TYR | 0 | 0.084 | 0.025 | 22.522 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 500 | LYS | 1 | 0.846 | 0.948 | 26.278 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 501 | GLN | 0 | -0.071 | -0.031 | 28.681 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 502 | ASN | 0 | -0.057 | -0.026 | 29.665 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 503 | PRO | 0 | -0.024 | -0.007 | 29.408 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 504 | LEU | 0 | -0.035 | -0.041 | 23.756 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 505 | ASP | -1 | -0.921 | -0.960 | 27.320 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 506 | GLU | -1 | -0.837 | -0.878 | 29.884 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 507 | GLN | 0 | -0.029 | -0.013 | 29.137 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 508 | HIS | 0 | 0.004 | -0.002 | 26.693 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 509 | ILE | 0 | -0.030 | -0.008 | 27.216 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 510 | PHE | 0 | 0.023 | 0.021 | 23.703 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 511 | GLN | 0 | -0.024 | -0.024 | 25.597 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 512 | LEU | 0 | 0.020 | 0.006 | 19.183 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 513 | PRO | 0 | -0.041 | -0.019 | 23.817 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 514 | VAL | 0 | 0.063 | 0.035 | 21.051 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 515 | ARG | 1 | 0.961 | 0.978 | 23.299 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 516 | PRO | 0 | 0.074 | 0.012 | 23.601 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 517 | THR | 0 | 0.012 | -0.002 | 23.896 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 518 | ALA | 0 | -0.006 | 0.003 | 19.550 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 519 | VAL | 0 | 0.037 | 0.021 | 19.296 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 520 | LYS | 1 | 0.929 | 0.981 | 21.393 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 521 | ASN | 0 | -0.015 | -0.028 | 18.779 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 522 | LEU | 0 | 0.000 | 0.013 | 18.098 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 523 | TYR | 0 | 0.026 | 0.003 | 22.145 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 524 | GLN | 0 | -0.041 | -0.011 | 25.929 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 525 | SER | 0 | -0.039 | -0.007 | 26.887 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 526 | GLU | -1 | -0.906 | -0.947 | 25.045 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 527 | LYS | 1 | 0.816 | 0.899 | 28.279 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 528 | PRO | 0 | -0.005 | 0.003 | 30.430 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 529 | GLN | 0 | 0.019 | -0.001 | 28.861 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 530 | LYS | 1 | 0.925 | 0.946 | 32.216 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 531 | TRP | 0 | 0.001 | 0.018 | 34.116 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 532 | ARG | 1 | 0.893 | 0.934 | 36.727 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 533 | VAL | 0 | 0.016 | 0.025 | 39.136 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 534 | GLU | -1 | -0.826 | -0.913 | 41.911 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 535 | ILE | 0 | -0.005 | -0.001 | 43.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 536 | TYR | 0 | 0.054 | 0.010 | 43.598 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 537 | SER | 0 | 0.057 | 0.018 | 48.760 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 538 | GLY | 0 | 0.032 | 0.039 | 49.786 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 539 | GLN | 0 | 0.039 | 0.005 | 50.164 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 540 | LYS | 1 | 0.852 | 0.937 | 42.498 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 541 | LYS | 1 | 0.935 | 0.958 | 46.996 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 542 | ILE | 0 | -0.012 | 0.000 | 49.026 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 543 | LYS | 1 | 0.823 | 0.895 | 44.479 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 544 | THR | 0 | 0.026 | 0.022 | 48.513 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 545 | VAL | 0 | -0.042 | -0.027 | 42.734 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 546 | TRP | 0 | 0.061 | 0.034 | 41.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 547 | GLN | 0 | 0.032 | 0.012 | 38.588 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 548 | LEU | 0 | -0.004 | 0.013 | 38.782 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 549 | SER | 0 | 0.006 | -0.008 | 36.645 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 550 | ASP | -1 | -0.839 | -0.907 | 32.989 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 551 | SER | 0 | -0.001 | -0.004 | 34.457 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 552 | SER | 0 | 0.031 | 0.003 | 37.083 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 553 | PRO | 0 | -0.073 | -0.031 | 37.911 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 554 | ILE | 0 | -0.039 | -0.016 | 38.989 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 555 | ASP | -1 | -0.865 | -0.928 | 37.274 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 556 | HIS | 0 | -0.008 | -0.006 | 40.296 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 557 | LEU | 0 | -0.031 | -0.009 | 43.466 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 558 | ASN | 0 | 0.019 | 0.011 | 44.049 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 559 | PHE | 0 | -0.008 | -0.031 | 43.361 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 560 | HIS | 0 | -0.014 | 0.020 | 46.630 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 576 | ARG | 1 | 0.979 | 0.996 | 34.760 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 577 | ILE | 0 | 0.000 | -0.006 | 40.293 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 578 | PHE | 0 | -0.019 | -0.014 | 38.426 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 579 | PHE | 0 | 0.016 | 0.026 | 39.413 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 580 | THR | 0 | 0.011 | 0.004 | 41.328 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 581 | ASN | 0 | 0.004 | -0.001 | 41.905 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 582 | MET | 0 | 0.008 | -0.012 | 44.942 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 583 | VAL | 0 | -0.015 | 0.010 | 44.823 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 584 | THR | 0 | 0.052 | 0.026 | 47.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 585 | CYS | 0 | -0.065 | -0.026 | 51.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 586 | SER | 0 | 0.034 | 0.011 | 53.257 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 587 | GLN | 0 | -0.019 | -0.005 | 56.359 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 588 | VAL | 0 | 0.022 | 0.009 | 57.893 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 589 | HIS | 0 | -0.006 | 0.003 | 59.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 590 | PHE | 0 | 0.022 | 0.019 | 59.515 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |