![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: N3R9Q
Calculation Name: 3IF8-B-Xray312
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: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 241 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2679414.589803 |
---|---|
FMO2-HF: Nuclear repulsion | 2582032.048777 |
FMO2-HF: Total energy | -97382.541026 |
FMO2-MP2: Total energy | -97665.945542 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015674/ligand_interaction/ligand_F015674.png)
Ligand Interaction
![ligand interaction](./Kdata/F015674/ligand_interaction/ligand_interaction_F015674.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:338:ACE )
Summations of interaction energy for
fragment #1(B:338:ACE )
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. |
0.383 | 1.234 | -0.004 | -0.366 | -0.481 | -0.001 |
Interaction energy analysis for fragmet #1(B:338:ACE )
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 | 340 | PHE | 0 | 0.014 | 0.020 | 3.851 | 0.946 | 1.797 | -0.004 | -0.366 | -0.481 | -0.001 |
4 | B | 341 | LYS | 1 | 0.987 | 0.994 | 6.558 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 342 | VAL | 0 | 0.034 | 0.018 | 9.881 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 343 | ARG | 1 | 0.775 | 0.865 | 12.674 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 344 | SER | 0 | 0.010 | -0.011 | 16.092 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 345 | ASP | -1 | -0.900 | -0.929 | 18.091 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 346 | LEU | 0 | -0.041 | -0.031 | 20.024 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 347 | ASP | -1 | -0.741 | -0.871 | 23.181 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 348 | PHE | 0 | 0.051 | 0.010 | 26.891 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 349 | ALA | 0 | 0.038 | 0.014 | 29.309 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 350 | GLU | -1 | -0.728 | -0.856 | 23.866 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 351 | GLN | 0 | -0.077 | -0.048 | 25.166 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 352 | LEU | 0 | -0.021 | -0.007 | 26.570 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 353 | TRP | 0 | 0.055 | 0.043 | 23.821 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 354 | CYS | 0 | -0.048 | -0.020 | 23.114 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 355 | LYS | 1 | 0.950 | 0.978 | 25.439 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 356 | MET | 0 | -0.016 | 0.002 | 28.276 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 357 | SER | 0 | -0.052 | -0.020 | 25.933 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 358 | SER | 0 | -0.015 | -0.012 | 25.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 359 | SER | 0 | -0.090 | -0.042 | 27.828 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 360 | VAL | 0 | -0.032 | -0.003 | 31.566 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 361 | ILE | 0 | 0.023 | 0.012 | 33.530 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 362 | SER | 0 | -0.037 | -0.026 | 36.087 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 363 | TYR | 0 | 0.011 | -0.023 | 38.551 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 364 | GLN | 0 | 0.053 | 0.007 | 40.674 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 365 | ASP | -1 | -0.843 | -0.902 | 37.163 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 366 | LEU | 0 | -0.002 | 0.006 | 35.109 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 367 | VAL | 0 | 0.018 | 0.020 | 38.498 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 368 | LYS | 1 | 0.961 | 0.989 | 41.097 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 369 | CYS | 0 | -0.007 | -0.007 | 36.380 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 370 | PHE | 0 | 0.010 | -0.013 | 34.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 371 | THR | 0 | -0.029 | -0.033 | 39.431 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 372 | LEU | 0 | -0.018 | -0.006 | 39.667 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 373 | ILE | 0 | 0.002 | -0.001 | 35.428 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 374 | ILE | 0 | 0.026 | 0.010 | 39.402 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 375 | GLN | 0 | 0.014 | 0.007 | 42.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 376 | SER | 0 | -0.032 | -0.010 | 39.745 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 377 | LEU | 0 | -0.040 | -0.020 | 38.677 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 378 | GLN | 0 | 0.007 | -0.012 | 42.414 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 379 | ARG | 1 | 0.794 | 0.918 | 44.010 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 380 | GLY | 0 | 0.022 | 0.013 | 44.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 381 | ASP | -1 | -0.863 | -0.925 | 42.563 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 382 | ILE | 0 | -0.084 | -0.039 | 37.102 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 383 | GLN | 0 | 0.013 | 0.005 | 37.790 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 384 | PRO | 0 | -0.035 | -0.005 | 33.939 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 385 | TRP | 0 | 0.013 | 0.011 | 25.360 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 386 | LEU | 0 | -0.001 | -0.011 | 30.054 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 387 | HIS | 1 | 0.759 | 0.891 | 23.900 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 388 | SER | 0 | 0.008 | -0.004 | 28.307 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 389 | GLY | 0 | -0.010 | -0.001 | 29.157 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 390 | SER | 0 | 0.016 | 0.003 | 29.886 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 391 | ASN | 0 | -0.020 | -0.012 | 31.715 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 392 | SER | 0 | 0.033 | 0.038 | 32.528 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 393 | LEU | 0 | 0.045 | -0.002 | 34.608 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 394 | LEU | 0 | 0.014 | 0.004 | 33.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 395 | SER | 0 | -0.007 | -0.020 | 33.541 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 396 | LYS | 1 | 0.938 | 0.986 | 35.500 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 397 | LEU | 0 | -0.027 | -0.028 | 38.916 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 398 | ILE | 0 | 0.034 | 0.024 | 34.629 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 399 | HIS | 0 | -0.016 | -0.013 | 34.943 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 400 | GLN | 0 | -0.010 | -0.019 | 39.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 401 | SER | 0 | -0.013 | 0.001 | 41.155 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 402 | TYR | 0 | -0.018 | 0.001 | 37.871 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 403 | HIS | 0 | -0.035 | -0.019 | 39.769 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 404 | GLY | 0 | -0.014 | -0.004 | 44.108 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 405 | THR | 0 | -0.008 | -0.010 | 47.033 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 406 | MET | 0 | -0.043 | -0.012 | 42.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 407 | ASP | -1 | -0.855 | -0.916 | 45.505 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 408 | THR | 0 | -0.067 | -0.039 | 46.802 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 409 | VAL | 0 | -0.028 | -0.013 | 42.778 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 410 | SER | 0 | 0.021 | 0.014 | 46.040 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 411 | LEU | 0 | -0.003 | 0.004 | 41.484 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 412 | SER | 0 | 0.014 | 0.010 | 44.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 413 | GLY | 0 | 0.058 | 0.017 | 45.087 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 414 | THR | 0 | 0.039 | 0.012 | 41.017 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 415 | ILE | 0 | 0.032 | 0.028 | 40.262 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 416 | PRO | 0 | 0.035 | 0.019 | 39.377 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 417 | VAL | 0 | 0.021 | 0.004 | 36.207 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 418 | GLN | 0 | -0.019 | 0.002 | 35.520 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 419 | MET | 0 | -0.009 | -0.005 | 35.091 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 420 | LEU | 0 | 0.011 | 0.009 | 30.871 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 421 | LEU | 0 | 0.009 | -0.009 | 30.618 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 422 | GLU | -1 | -0.850 | -0.915 | 30.436 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 423 | ILE | 0 | -0.004 | -0.001 | 28.882 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 424 | GLY | 0 | 0.030 | -0.007 | 26.751 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 425 | LEU | 0 | -0.026 | -0.008 | 25.594 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 426 | ASP | -1 | -0.898 | -0.944 | 25.622 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 427 | LYS | 1 | 0.879 | 0.944 | 19.628 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 428 | LEU | 0 | 0.004 | -0.005 | 20.568 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 429 | LYS | 1 | 0.926 | 0.978 | 20.767 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 430 | LYS | 1 | 0.918 | 0.957 | 21.135 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 431 | ASP | -1 | -0.827 | -0.904 | 17.187 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 432 | TYR | 0 | 0.006 | -0.007 | 16.400 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 433 | ILE | 0 | 0.005 | 0.007 | 16.930 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 434 | SER | 0 | -0.088 | -0.042 | 15.803 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 435 | PHE | 0 | 0.024 | 0.015 | 9.333 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 436 | PHE | 0 | 0.018 | -0.012 | 12.994 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 437 | ILE | 0 | -0.013 | -0.009 | 15.307 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 438 | GLY | 0 | -0.012 | 0.011 | 13.351 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 439 | GLN | 0 | -0.041 | -0.019 | 7.432 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 440 | GLU | -1 | -0.939 | -0.958 | 11.630 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 441 | LEU | 0 | -0.051 | -0.030 | 11.558 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 442 | ALA | 0 | -0.015 | -0.024 | 15.605 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 443 | SER | 0 | -0.001 | 0.012 | 18.824 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 444 | LEU | 0 | 0.106 | 0.012 | 21.571 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 445 | ASN | 0 | 0.016 | 0.020 | 23.487 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 446 | HIS | 0 | -0.025 | -0.014 | 22.482 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 447 | LEU | 0 | 0.007 | -0.001 | 19.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 448 | GLU | -1 | -0.864 | -0.920 | 24.093 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 449 | TYR | 0 | -0.013 | -0.003 | 27.395 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 450 | PHE | 0 | -0.034 | -0.013 | 24.454 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 451 | ILE | 0 | 0.007 | 0.010 | 23.360 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 452 | ALA | 0 | -0.041 | -0.019 | 27.026 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 453 | PRO | 0 | 0.021 | 0.005 | 30.836 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 454 | SER | 0 | -0.031 | -0.016 | 33.117 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 455 | VAL | 0 | -0.019 | 0.003 | 32.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 456 | ASP | -1 | -0.792 | -0.901 | 35.510 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 457 | ILE | 0 | 0.040 | 0.002 | 33.440 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 458 | GLN | 0 | 0.007 | -0.004 | 32.972 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 459 | GLU | -1 | -0.796 | -0.857 | 32.642 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 460 | GLN | 0 | -0.044 | -0.031 | 30.192 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 461 | VAL | 0 | -0.002 | 0.000 | 28.554 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 462 | TYR | 0 | 0.045 | 0.038 | 27.649 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 463 | ARG | 1 | 0.779 | 0.843 | 27.336 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 464 | VAL | 0 | 0.013 | 0.010 | 22.834 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 465 | GLN | 0 | 0.005 | -0.006 | 22.925 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 466 | LYS | 1 | 0.859 | 0.935 | 23.374 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 467 | LEU | 0 | -0.030 | -0.010 | 20.130 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 468 | HIS | 0 | 0.015 | 0.010 | 17.273 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 469 | HIS | 0 | 0.016 | 0.013 | 18.530 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 470 | ILE | 0 | 0.010 | 0.004 | 17.399 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 471 | LEU | 0 | -0.022 | -0.008 | 12.135 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 472 | GLU | -1 | -0.874 | -0.944 | 14.408 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 473 | ILE | 0 | -0.017 | 0.018 | 16.055 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 474 | LEU | 0 | -0.014 | -0.021 | 12.461 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 475 | VAL | 0 | -0.018 | -0.020 | 10.609 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 476 | SER | 0 | -0.026 | -0.028 | 12.126 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 477 | CYS | 0 | -0.025 | -0.011 | 14.206 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 478 | MET | 0 | -0.017 | 0.007 | 8.435 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 479 | PRO | 0 | -0.089 | -0.043 | 9.907 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 480 | PHE | 0 | -0.012 | -0.009 | 11.029 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 481 | ILE | 0 | -0.019 | -0.001 | 12.119 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 482 | LYS | 1 | 0.969 | 0.987 | 5.986 | -0.855 | -0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 483 | SER | 0 | -0.028 | -0.031 | 8.095 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 484 | GLN | 0 | 0.018 | 0.025 | 9.216 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 485 | HIS | 0 | 0.017 | 0.006 | 11.119 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 486 | GLU | -1 | -0.814 | -0.917 | 12.632 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 487 | LEU | 0 | -0.032 | 0.018 | 14.819 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 488 | LEU | 0 | 0.034 | 0.012 | 9.261 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 489 | PHE | 0 | 0.004 | 0.026 | 13.916 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 490 | SER | 0 | -0.035 | -0.060 | 16.358 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 491 | LEU | 0 | -0.004 | 0.010 | 15.636 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 492 | THR | 0 | 0.059 | 0.007 | 15.734 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 493 | GLN | 0 | -0.066 | -0.028 | 18.168 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 494 | ILE | 0 | -0.070 | -0.039 | 21.463 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 495 | CYS | 0 | -0.028 | -0.004 | 20.217 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 496 | ILE | 0 | 0.012 | 0.012 | 20.318 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 497 | LYS | 1 | 0.894 | 0.936 | 23.586 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 498 | TYR | 0 | 0.019 | 0.001 | 25.739 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 499 | TYR | 0 | 0.081 | 0.031 | 23.068 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 500 | LYS | 1 | 0.873 | 0.953 | 27.071 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 501 | GLN | 0 | -0.063 | -0.023 | 29.286 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 502 | ASN | 0 | -0.024 | 0.003 | 29.963 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 503 | PRO | 0 | 0.011 | 0.008 | 30.179 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 504 | LEU | 0 | -0.051 | -0.057 | 24.979 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 505 | ASP | -1 | -0.932 | -0.960 | 28.188 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 506 | GLU | -1 | -0.906 | -0.943 | 30.814 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 507 | GLN | 0 | -0.043 | -0.013 | 28.789 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 508 | HIS | 0 | 0.016 | 0.003 | 26.535 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 509 | ILE | 0 | -0.024 | -0.007 | 26.195 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 510 | PHE | 0 | 0.003 | 0.011 | 22.686 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 511 | GLN | 0 | -0.020 | -0.024 | 24.144 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 512 | LEU | 0 | 0.021 | 0.007 | 17.617 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 513 | PRO | 0 | -0.042 | -0.018 | 22.100 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 514 | VAL | 0 | 0.066 | 0.038 | 19.024 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 515 | ARG | 1 | 0.955 | 0.972 | 21.010 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 516 | PRO | 0 | 0.076 | 0.018 | 21.151 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 517 | THR | 0 | 0.013 | -0.001 | 21.373 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 518 | ALA | 0 | -0.011 | 0.001 | 17.116 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 519 | VAL | 0 | 0.043 | 0.021 | 16.776 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 520 | LYS | 1 | 0.921 | 0.978 | 18.925 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 521 | ASN | 0 | -0.019 | -0.030 | 16.656 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 522 | LEU | 0 | 0.007 | 0.015 | 15.958 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 523 | TYR | 0 | 0.017 | 0.000 | 19.934 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 524 | GLN | 0 | -0.017 | -0.007 | 23.672 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 525 | SER | 0 | -0.026 | 0.004 | 24.435 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 526 | GLU | -1 | -0.937 | -0.958 | 22.944 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 527 | LYS | 1 | 0.829 | 0.901 | 26.084 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 528 | PRO | 0 | -0.012 | 0.002 | 28.451 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 529 | GLN | 0 | 0.021 | -0.001 | 26.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 530 | LYS | 1 | 0.923 | 0.946 | 30.350 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 531 | TRP | 0 | -0.001 | 0.017 | 32.028 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 532 | ARG | 1 | 0.891 | 0.919 | 34.544 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 533 | VAL | 0 | 0.012 | 0.021 | 36.881 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 534 | GLU | -1 | -0.901 | -0.964 | 39.648 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 535 | ILE | 0 | 0.002 | -0.001 | 41.588 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 536 | TYR | 0 | 0.039 | 0.003 | 41.114 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 537 | SER | 0 | 0.053 | 0.017 | 46.515 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 538 | GLY | 0 | 0.032 | 0.040 | 47.559 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 539 | GLN | 0 | 0.024 | -0.019 | 48.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 540 | LYS | 1 | 0.865 | 0.954 | 40.389 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 541 | LYS | 1 | 0.943 | 0.953 | 44.950 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 542 | ILE | 0 | -0.024 | -0.001 | 47.052 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 543 | LYS | 1 | 0.902 | 0.948 | 42.593 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 544 | THR | 0 | 0.015 | 0.011 | 46.281 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 545 | VAL | 0 | -0.040 | -0.021 | 40.699 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 546 | TRP | 0 | 0.060 | 0.036 | 39.590 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 547 | GLN | 0 | 0.039 | 0.033 | 36.372 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 548 | LEU | 0 | -0.010 | 0.009 | 36.807 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 549 | SER | 0 | 0.010 | -0.010 | 34.783 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 550 | ASP | -1 | -0.847 | -0.912 | 31.451 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 551 | SER | 0 | 0.012 | 0.008 | 32.954 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 552 | SER | 0 | 0.017 | -0.006 | 35.536 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 553 | PRO | 0 | -0.048 | -0.013 | 36.335 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 554 | ILE | 0 | -0.049 | -0.020 | 37.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 555 | ASP | -1 | -0.855 | -0.931 | 36.588 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 556 | HIS | 0 | -0.024 | -0.011 | 39.378 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 557 | LEU | 0 | -0.027 | -0.009 | 42.441 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 558 | ASN | 0 | 0.018 | 0.008 | 43.123 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 559 | PHE | 0 | 0.000 | -0.029 | 42.276 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 560 | HIS | 0 | -0.042 | -0.009 | 45.604 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 561 | NME | 0 | 0.019 | 0.028 | 46.961 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 575 | ACE | 0 | 0.063 | 0.026 | 39.991 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 576 | ARG | 1 | 0.867 | 0.919 | 32.617 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 577 | ILE | 0 | 0.061 | 0.044 | 38.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 578 | PHE | 0 | -0.021 | -0.008 | 36.646 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 579 | PHE | 0 | 0.019 | 0.022 | 38.157 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 580 | THR | 0 | 0.008 | 0.006 | 39.498 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 581 | ASN | 0 | 0.011 | 0.000 | 40.153 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 582 | MET | 0 | 0.016 | -0.017 | 42.956 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 583 | VAL | 0 | -0.030 | 0.009 | 42.789 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 584 | THR | 0 | 0.031 | 0.012 | 45.891 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 585 | CYS | 0 | -0.037 | -0.010 | 49.268 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 586 | SER | 0 | 0.041 | 0.013 | 51.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 587 | GLN | 0 | -0.005 | 0.016 | 54.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 588 | VAL | 0 | 0.027 | 0.010 | 55.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 589 | HIS | 0 | -0.010 | -0.001 | 58.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 590 | PHE | 0 | -0.016 | -0.010 | 58.227 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 591 | NME | 0 | 0.033 | 0.028 | 62.780 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |