![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G6381
Calculation Name: 2QK1-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2QK1
Chain ID: A
UniProt ID: P46675
Base Structure: X-ray
Registration Date: 2023-09-20
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 | OptAll |
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 | 247 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3233572.353691 |
---|---|
FMO2-HF: Nuclear repulsion | 3133906.002917 |
FMO2-HF: Total energy | -99666.350774 |
FMO2-MP2: Total energy | -99956.091912 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029922/ligand_interaction/ligand_F029922.png)
Ligand Interaction
![ligand interaction](./Kdata/F029922/ligand_interaction/ligand_interaction_F029922.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(A:313:SER)
Summations of interaction energy for
fragment #1(A:313:SER)
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. |
0.544 | 2.105 | -0.019 | -0.794 | -0.748 | 0.002 |
Interaction energy analysis for fragmet #1(A:313:SER)
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 | 315 | MET | 0 | 0.018 | -0.002 | 3.871 | 0.472 | 2.033 | -0.019 | -0.794 | -0.748 | 0.002 |
4 | A | 316 | ALA | 0 | 0.009 | 0.029 | 6.936 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 317 | SER | 0 | 0.004 | -0.027 | 7.044 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 318 | MET | 0 | -0.021 | 0.003 | 9.522 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 319 | LEU | 0 | 0.038 | 0.029 | 12.511 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 320 | PRO | 0 | 0.042 | 0.011 | 13.823 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 321 | GLU | -1 | -0.879 | -0.928 | 15.540 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 322 | GLU | -1 | -0.761 | -0.865 | 18.403 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 323 | THR | 0 | -0.045 | -0.050 | 21.516 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 324 | ILE | 0 | 0.070 | 0.032 | 24.438 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 325 | LEU | 0 | 0.005 | 0.005 | 28.191 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 326 | ASP | -1 | -0.813 | -0.867 | 26.547 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 327 | LYS | 1 | 0.789 | 0.869 | 24.680 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 328 | LEU | 0 | -0.015 | 0.013 | 30.932 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 329 | PRO | 0 | 0.032 | 0.024 | 34.308 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 330 | LYS | 1 | 0.970 | 0.980 | 37.200 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 331 | ASP | -1 | -0.829 | -0.919 | 38.902 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 332 | PHE | 0 | 0.005 | 0.004 | 38.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 333 | GLN | 0 | 0.023 | -0.003 | 40.671 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 334 | GLU | -1 | -0.931 | -0.950 | 42.174 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 335 | ARG | 1 | 0.749 | 0.822 | 41.896 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 336 | ILE | 0 | -0.036 | -0.016 | 41.941 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 337 | THR | 0 | -0.081 | -0.061 | 44.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 338 | SER | 0 | -0.031 | -0.012 | 47.563 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 339 | SER | 0 | 0.023 | 0.008 | 50.104 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 340 | LYS | 1 | 0.858 | 0.901 | 51.464 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 341 | TRP | 0 | 0.029 | 0.000 | 50.757 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 342 | LYS | 1 | 0.874 | 0.930 | 49.415 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 343 | ASP | -1 | -0.746 | -0.815 | 47.316 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 344 | ARG | 1 | 0.811 | 0.874 | 45.380 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 345 | VAL | 0 | -0.017 | -0.009 | 44.122 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 346 | GLU | -1 | -0.807 | -0.885 | 43.256 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 347 | ALA | 0 | 0.028 | 0.020 | 41.138 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 348 | LEU | 0 | -0.064 | -0.030 | 39.414 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 349 | GLU | -1 | -0.833 | -0.938 | 38.529 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 350 | GLU | -1 | -0.773 | -0.851 | 38.572 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 351 | PHE | 0 | 0.026 | 0.007 | 31.955 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 352 | TRP | 0 | 0.000 | -0.003 | 33.971 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 353 | ASP | -1 | -0.873 | -0.933 | 33.994 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 354 | SER | 0 | -0.072 | -0.040 | 33.408 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 355 | VAL | 0 | -0.047 | -0.021 | 28.898 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 356 | LEU | 0 | -0.044 | -0.006 | 29.483 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 357 | SER | 0 | -0.017 | -0.022 | 30.172 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 358 | GLN | 0 | 0.001 | 0.007 | 28.011 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 359 | THR | 0 | -0.066 | -0.029 | 25.410 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 360 | LYS | 1 | 0.749 | 0.845 | 21.718 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 361 | LYS | 1 | 0.868 | 0.929 | 16.124 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 362 | LEU | 0 | -0.016 | 0.001 | 21.914 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 363 | LYS | 1 | 0.861 | 0.937 | 18.790 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 364 | SER | 0 | 0.049 | 0.025 | 21.860 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 365 | THR | 0 | 0.005 | -0.007 | 19.545 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 366 | SER | 0 | 0.023 | 0.003 | 22.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 367 | GLN | 0 | -0.031 | -0.010 | 24.497 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 368 | ASN | 0 | 0.069 | 0.057 | 27.051 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 369 | TYR | 0 | 0.023 | -0.020 | 25.378 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 370 | SER | 0 | -0.019 | -0.026 | 31.913 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 371 | ASN | 0 | 0.023 | 0.015 | 35.238 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 372 | LEU | 0 | 0.012 | 0.018 | 32.981 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 373 | LEU | 0 | 0.013 | 0.002 | 32.729 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 374 | GLY | 0 | 0.041 | 0.025 | 36.835 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 375 | ILE | 0 | -0.028 | -0.007 | 39.258 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 376 | TYR | 0 | 0.028 | -0.001 | 35.081 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 377 | GLY | 0 | 0.067 | 0.038 | 40.634 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 378 | HIS | 0 | 0.029 | 0.017 | 42.338 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 379 | ILE | 0 | -0.008 | -0.006 | 42.374 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 380 | ILE | 0 | 0.007 | 0.002 | 40.860 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 381 | GLN | 0 | -0.048 | -0.034 | 45.382 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 382 | LYS | 1 | 0.837 | 0.909 | 47.932 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 383 | ASP | -1 | -0.789 | -0.848 | 48.233 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 384 | ALA | 0 | 0.022 | 0.010 | 50.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 385 | ASN | 0 | -0.013 | -0.003 | 49.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 386 | ILE | 0 | 0.018 | -0.014 | 48.759 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 387 | GLN | 0 | -0.037 | -0.007 | 44.931 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 388 | ALA | 0 | 0.032 | 0.014 | 44.729 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 389 | VAL | 0 | -0.036 | -0.013 | 43.806 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 390 | ALA | 0 | -0.007 | -0.002 | 43.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 391 | LEU | 0 | 0.032 | 0.023 | 40.422 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 392 | ALA | 0 | 0.002 | 0.026 | 39.193 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 393 | ALA | 0 | 0.003 | -0.008 | 38.893 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 394 | GLN | 0 | -0.003 | -0.005 | 36.762 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 395 | SER | 0 | 0.000 | -0.015 | 35.014 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 396 | VAL | 0 | -0.029 | -0.016 | 34.064 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 397 | GLU | -1 | -0.894 | -0.915 | 33.503 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 398 | LEU | 0 | 0.008 | 0.029 | 29.469 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 399 | ILE | 0 | 0.021 | -0.002 | 29.628 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 400 | CYS | 0 | -0.025 | -0.010 | 29.087 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 401 | ASP | -1 | -0.765 | -0.842 | 28.343 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 402 | LYS | 1 | 0.838 | 0.922 | 25.291 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 403 | LEU | 0 | -0.047 | 0.003 | 24.191 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 404 | LYS | 1 | 0.856 | 0.931 | 23.718 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 405 | THR | 0 | 0.019 | 0.032 | 26.612 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 406 | PRO | 0 | -0.031 | -0.032 | 23.590 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 407 | GLY | 0 | -0.007 | -0.011 | 25.321 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 408 | PHE | 0 | 0.051 | 0.023 | 26.102 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 409 | SER | 0 | 0.016 | -0.004 | 29.541 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 410 | LYS | 1 | 0.859 | 0.893 | 31.709 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 411 | ASP | -1 | -0.808 | -0.867 | 34.340 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 412 | TYR | 0 | 0.012 | 0.009 | 29.434 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 413 | VAL | 0 | -0.010 | -0.002 | 34.587 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 414 | SER | 0 | -0.066 | -0.045 | 36.906 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 415 | LEU | 0 | -0.027 | -0.004 | 36.725 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 416 | VAL | 0 | -0.003 | -0.018 | 37.277 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 417 | PHE | 0 | -0.001 | 0.005 | 39.766 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 418 | THR | 0 | 0.034 | -0.005 | 41.429 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 419 | PRO | 0 | -0.017 | -0.001 | 43.408 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 420 | LEU | 0 | -0.014 | -0.007 | 39.766 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 421 | LEU | 0 | 0.005 | 0.006 | 44.375 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 422 | ASP | -1 | -0.816 | -0.871 | 46.636 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 423 | ARG | 1 | 0.674 | 0.814 | 46.910 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 424 | THR | 0 | 0.011 | -0.024 | 46.983 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 425 | LYS | 1 | 0.902 | 0.951 | 49.310 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 426 | GLU | -1 | -0.848 | -0.909 | 49.836 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 427 | LYS | 1 | 0.930 | 0.944 | 51.796 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 428 | LYS | 1 | 0.952 | 0.991 | 49.181 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 429 | PRO | 0 | 0.054 | 0.016 | 49.770 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 430 | SER | 0 | 0.051 | 0.014 | 45.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 431 | VAL | 0 | -0.042 | -0.004 | 45.045 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 432 | ILE | 0 | 0.007 | 0.014 | 45.547 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 433 | GLU | -1 | -0.821 | -0.890 | 42.911 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 434 | ALA | 0 | -0.004 | 0.004 | 41.193 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 435 | ILE | 0 | 0.008 | -0.003 | 40.853 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 436 | ARG | 1 | 0.793 | 0.849 | 41.994 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 437 | LYS | 1 | 0.908 | 0.946 | 37.869 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 438 | ALA | 0 | 0.033 | 0.018 | 37.217 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 439 | LEU | 0 | -0.026 | -0.013 | 37.497 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 440 | LEU | 0 | 0.004 | -0.003 | 38.028 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 441 | THR | 0 | -0.051 | -0.056 | 32.345 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 442 | ILE | 0 | 0.022 | 0.008 | 33.662 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 443 | CYS | 0 | -0.048 | -0.029 | 34.955 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 444 | LYS | 1 | 0.840 | 0.927 | 30.559 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 445 | TYR | 0 | -0.062 | -0.054 | 27.586 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 446 | TYR | 0 | -0.116 | -0.095 | 31.045 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 447 | ASP | -1 | -0.704 | -0.824 | 34.719 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 448 | PRO | 0 | -0.007 | -0.015 | 37.000 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 449 | LEU | 0 | -0.050 | -0.026 | 40.109 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 450 | ALA | 0 | 0.057 | 0.040 | 36.222 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 451 | SER | 0 | -0.012 | 0.005 | 36.888 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 452 | SER | 0 | -0.035 | -0.018 | 35.504 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 453 | GLY | 0 | 0.052 | 0.021 | 37.651 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 454 | ARG | 1 | 0.917 | 0.949 | 31.191 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 455 | ASN | 0 | 0.022 | 0.011 | 35.456 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 456 | GLU | -1 | -0.707 | -0.836 | 39.565 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 457 | ASP | -1 | -0.821 | -0.869 | 40.804 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 458 | MET | 0 | -0.012 | -0.008 | 37.577 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 459 | LEU | 0 | -0.024 | 0.001 | 42.690 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 460 | LYS | 1 | 0.893 | 0.944 | 44.815 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 461 | ASP | -1 | -0.717 | -0.849 | 45.104 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 462 | ILE | 0 | 0.006 | 0.007 | 42.824 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 463 | LEU | 0 | 0.021 | -0.002 | 47.152 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 464 | GLU | -1 | -0.942 | -0.978 | 50.241 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 465 | HIS | 1 | 0.732 | 0.835 | 48.691 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 466 | MET | 0 | -0.060 | -0.020 | 49.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 467 | LYS | 1 | 0.830 | 0.902 | 52.720 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 468 | HIS | 0 | 0.042 | 0.044 | 53.255 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 469 | LYS | 1 | 1.003 | 0.998 | 56.131 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 470 | THR | 0 | -0.034 | -0.023 | 55.865 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 471 | PRO | 0 | 0.026 | 0.012 | 56.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 472 | GLN | 0 | -0.025 | -0.011 | 52.391 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 473 | ILE | 0 | 0.017 | 0.016 | 51.098 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 474 | ARG | 1 | 0.832 | 0.915 | 51.689 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 475 | MET | 0 | -0.048 | 0.003 | 52.675 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 476 | GLU | -1 | -0.730 | -0.833 | 48.591 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 477 | CYS | 0 | -0.014 | 0.006 | 47.568 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 478 | THR | 0 | 0.018 | -0.011 | 47.840 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 479 | GLN | 0 | -0.028 | -0.022 | 47.485 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 480 | LEU | 0 | -0.001 | 0.007 | 41.339 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 481 | PHE | 0 | 0.052 | 0.010 | 43.726 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 482 | ASN | 0 | 0.005 | 0.000 | 45.107 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 483 | ALA | 0 | -0.004 | 0.007 | 41.584 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 484 | SER | 0 | 0.038 | 0.016 | 40.264 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 485 | MET | 0 | -0.062 | -0.028 | 41.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 486 | LYS | 1 | 0.794 | 0.897 | 42.478 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 487 | GLU | -1 | -0.895 | -0.947 | 36.661 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 488 | GLH | 0 | -0.056 | -0.041 | 37.602 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 489 | LYS | 1 | 0.813 | 0.897 | 35.329 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 490 | ASP | -1 | -0.866 | -0.910 | 32.689 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 491 | GLY | 0 | -0.029 | -0.019 | 35.924 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 492 | TYR | 0 | 0.026 | -0.009 | 39.453 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 493 | SER | 0 | 0.006 | 0.000 | 41.778 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 494 | THR | 0 | -0.022 | -0.034 | 41.003 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 495 | LEU | 0 | 0.025 | 0.020 | 44.009 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 496 | GLN | 0 | -0.031 | -0.027 | 46.020 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 497 | ARG | 1 | 0.803 | 0.898 | 42.353 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 498 | TYR | 0 | 0.018 | 0.000 | 46.730 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 499 | LEU | 0 | -0.032 | 0.010 | 50.401 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 500 | LYS | 1 | 0.849 | 0.893 | 51.856 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 501 | ASP | -1 | -0.879 | -0.933 | 54.464 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 502 | GLU | -1 | -0.805 | -0.890 | 52.460 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 503 | VAL | 0 | -0.012 | -0.005 | 49.415 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 504 | VAL | 0 | -0.001 | 0.000 | 52.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 505 | PRO | 0 | -0.004 | 0.001 | 55.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 506 | ILE | 0 | 0.038 | 0.029 | 53.115 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 507 | VAL | 0 | -0.007 | -0.010 | 53.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 508 | ILE | 0 | -0.017 | -0.009 | 55.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 509 | GLN | 0 | 0.011 | 0.010 | 58.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 510 | ILE | 0 | -0.010 | 0.012 | 54.645 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 511 | VAL | 0 | -0.026 | -0.021 | 57.716 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 512 | ASN | 0 | -0.066 | -0.049 | 59.991 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 513 | ASP | -1 | -0.744 | -0.838 | 60.436 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 514 | THR | 0 | 0.048 | 0.020 | 62.539 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 515 | GLN | 0 | 0.027 | 0.016 | 61.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 516 | PRO | 0 | -0.003 | -0.003 | 61.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 517 | ALA | 0 | 0.020 | 0.023 | 57.101 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 518 | ILE | 0 | 0.016 | 0.008 | 56.516 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 519 | ARG | 1 | 0.841 | 0.913 | 56.803 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 520 | THR | 0 | -0.052 | -0.037 | 55.347 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 521 | ILE | 0 | 0.001 | 0.005 | 51.221 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 522 | GLY | 0 | 0.069 | 0.031 | 53.175 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 523 | PHE | 0 | -0.010 | -0.031 | 55.382 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 524 | GLU | -1 | -0.767 | -0.866 | 49.060 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 525 | SER | 0 | -0.031 | -0.040 | 50.741 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 526 | PHE | 0 | 0.007 | -0.013 | 51.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 527 | ALA | 0 | 0.009 | -0.003 | 52.953 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 528 | ILE | 0 | -0.014 | -0.003 | 46.689 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 529 | LEU | 0 | 0.022 | 0.009 | 48.993 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 530 | ILE | 0 | -0.034 | -0.018 | 50.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 531 | LYS | 1 | 0.848 | 0.921 | 48.398 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 532 | ILE | 0 | -0.018 | 0.013 | 45.233 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 533 | PHE | 0 | -0.022 | -0.024 | 47.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 534 | GLY | 0 | 0.031 | 0.028 | 50.652 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 535 | MET | 0 | 0.023 | -0.004 | 53.495 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 536 | ASN | 0 | 0.027 | 0.003 | 57.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 537 | THR | 0 | 0.021 | 0.032 | 53.642 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 538 | PHE | 0 | 0.021 | 0.003 | 52.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 539 | VAL | 0 | 0.030 | 0.027 | 58.566 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 540 | LYS | 1 | 0.988 | 0.989 | 62.043 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 541 | THR | 0 | 0.002 | 0.001 | 59.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 542 | LEU | 0 | -0.028 | -0.019 | 59.077 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 543 | GLU | -1 | -0.819 | -0.893 | 62.952 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 544 | HIS | 0 | -0.028 | 0.002 | 65.456 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 545 | LEU | 0 | -0.048 | -0.009 | 61.118 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 546 | ASP | -1 | -0.803 | -0.888 | 65.837 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 547 | ASN | 0 | 0.059 | 0.014 | 66.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 548 | LEU | 0 | -0.015 | -0.003 | 65.545 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 549 | LYS | 1 | 0.834 | 0.891 | 63.108 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 550 | ARG | 1 | 0.771 | 0.868 | 62.149 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 551 | LYS | 1 | 0.969 | 0.976 | 61.863 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 552 | LYS | 1 | 0.912 | 0.974 | 60.036 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 553 | ILE | 0 | 0.024 | 0.030 | 56.699 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 554 | GLU | -1 | -0.828 | -0.922 | 57.305 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 555 | GLU | -1 | -0.846 | -0.913 | 58.164 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 556 | THR | 0 | -0.013 | -0.001 | 53.611 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 557 | VAL | 0 | -0.043 | -0.007 | 53.511 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 558 | LYS | 1 | 0.775 | 0.882 | 53.276 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 559 | THR | 0 | -0.069 | -0.040 | 51.499 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |