![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: V53V1
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 | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 247 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3221344.057775 |
---|---|
FMO2-HF: Nuclear repulsion | 3121679.338826 |
FMO2-HF: Total energy | -99664.71895 |
FMO2-MP2: Total energy | -99954.497009 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029924/ligand_interaction/ligand_F029924.png)
Ligand Interaction
![ligand interaction](./Kdata/F029924/ligand_interaction/ligand_interaction_F029924.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. |
1.12 | 2.895 | -0.027 | -0.909 | -0.839 | 0.003 |
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 | 0.028 | -0.001 | 3.808 | 0.632 | 2.407 | -0.027 | -0.909 | -0.839 | 0.003 |
4 | A | 316 | ALA | 0 | -0.020 | 0.007 | 7.016 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 317 | SER | 0 | 0.039 | 0.009 | 7.734 | 0.666 | 0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 318 | MET | 0 | -0.032 | -0.016 | 10.065 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 319 | LEU | 0 | -0.004 | 0.010 | 12.910 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 320 | PRO | 0 | 0.054 | 0.011 | 13.935 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 321 | GLU | -1 | -0.926 | -0.961 | 15.830 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 322 | GLU | -1 | -0.825 | -0.925 | 18.640 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 323 | THR | 0 | -0.053 | -0.041 | 21.706 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 324 | ILE | 0 | 0.069 | 0.025 | 24.466 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 325 | LEU | 0 | 0.009 | 0.005 | 28.140 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 326 | ASP | -1 | -0.859 | -0.910 | 26.854 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 327 | LYS | 1 | 0.833 | 0.905 | 25.026 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 328 | LEU | 0 | -0.027 | 0.009 | 31.049 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 329 | PRO | 0 | 0.028 | 0.021 | 34.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 330 | LYS | 1 | 0.983 | 0.978 | 37.163 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 331 | ASP | -1 | -0.871 | -0.938 | 38.842 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 332 | PHE | 0 | 0.016 | 0.008 | 38.726 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 333 | GLN | 0 | 0.026 | 0.008 | 40.795 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 334 | GLU | -1 | -0.935 | -0.965 | 42.499 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 335 | ARG | 1 | 0.917 | 0.970 | 42.454 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 336 | ILE | 0 | -0.031 | -0.016 | 42.342 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 337 | THR | 0 | -0.097 | -0.060 | 44.828 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 338 | SER | 0 | -0.005 | 0.005 | 47.744 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 339 | SER | 0 | 0.000 | -0.007 | 50.199 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 340 | LYS | 1 | 0.905 | 0.946 | 52.140 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 341 | TRP | 0 | 0.028 | 0.000 | 50.846 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 342 | LYS | 1 | 0.956 | 0.964 | 49.426 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 343 | ASP | -1 | -0.766 | -0.851 | 47.850 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 344 | ARG | 1 | 0.776 | 0.862 | 45.762 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 345 | VAL | 0 | -0.017 | -0.024 | 44.430 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 346 | GLU | -1 | -0.892 | -0.938 | 43.741 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 347 | ALA | 0 | 0.002 | 0.014 | 41.629 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 348 | LEU | 0 | -0.074 | -0.051 | 39.893 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 349 | GLU | -1 | -0.942 | -0.978 | 39.093 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 350 | GLU | -1 | -0.871 | -0.925 | 38.940 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 351 | PHE | 0 | -0.012 | -0.013 | 32.004 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 352 | TRP | 0 | -0.025 | -0.013 | 34.340 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 353 | ASP | -1 | -0.852 | -0.943 | 34.476 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 354 | SER | 0 | -0.064 | -0.030 | 33.647 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 355 | VAL | 0 | -0.055 | -0.018 | 29.458 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 356 | LEU | 0 | -0.046 | -0.020 | 29.801 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 357 | SER | 0 | -0.019 | -0.005 | 30.422 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 358 | GLN | 0 | -0.029 | -0.011 | 28.309 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 359 | THR | 0 | -0.057 | -0.019 | 25.369 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 360 | LYS | 1 | 0.884 | 0.932 | 21.514 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 361 | LYS | 1 | 0.847 | 0.920 | 16.341 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 362 | LEU | 0 | 0.006 | 0.019 | 22.037 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 363 | LYS | 1 | 0.945 | 0.998 | 19.473 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 364 | SER | 0 | 0.031 | 0.018 | 21.960 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 365 | THR | 0 | 0.026 | -0.003 | 19.851 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 366 | SER | 0 | -0.011 | -0.015 | 22.797 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 367 | GLN | 0 | -0.025 | 0.011 | 24.246 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 368 | ASN | 0 | 0.051 | 0.035 | 26.973 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 369 | TYR | 0 | 0.017 | -0.030 | 25.513 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 370 | SER | 0 | -0.012 | -0.015 | 32.000 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 371 | ASN | 0 | 0.043 | 0.025 | 35.335 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 372 | LEU | 0 | 0.018 | 0.019 | 33.028 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 373 | LEU | 0 | 0.018 | 0.000 | 32.908 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 374 | GLY | 0 | 0.032 | 0.020 | 36.932 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 375 | ILE | 0 | -0.018 | 0.000 | 39.222 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 376 | TYR | 0 | 0.024 | -0.007 | 35.352 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 377 | GLY | 0 | 0.055 | 0.032 | 40.780 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 378 | HIS | 0 | 0.000 | -0.004 | 42.439 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 379 | ILE | 0 | -0.022 | -0.006 | 42.658 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 380 | ILE | 0 | 0.007 | -0.004 | 41.312 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 381 | GLN | 0 | -0.059 | -0.033 | 45.699 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 382 | LYS | 1 | 0.892 | 0.927 | 48.231 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 383 | ASP | -1 | -0.771 | -0.823 | 48.198 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 384 | ALA | 0 | 0.007 | -0.005 | 50.263 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 385 | ASN | 0 | -0.006 | 0.009 | 50.007 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 386 | ILE | 0 | 0.037 | -0.003 | 49.427 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 387 | GLN | 0 | -0.013 | -0.009 | 45.677 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 388 | ALA | 0 | 0.062 | 0.034 | 45.489 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 389 | VAL | 0 | -0.043 | -0.016 | 44.380 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 390 | ALA | 0 | -0.025 | -0.017 | 43.931 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 391 | LEU | 0 | 0.067 | 0.043 | 40.903 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 392 | ALA | 0 | 0.001 | 0.016 | 39.734 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 393 | ALA | 0 | -0.012 | -0.013 | 39.218 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 394 | GLN | 0 | -0.004 | -0.004 | 37.105 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 395 | SER | 0 | 0.006 | -0.008 | 35.419 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 396 | VAL | 0 | -0.025 | -0.015 | 34.331 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 397 | GLU | -1 | -0.887 | -0.916 | 34.003 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 398 | LEU | 0 | 0.040 | 0.039 | 29.561 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 399 | ILE | 0 | 0.003 | -0.013 | 29.919 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 400 | CYS | 0 | -0.068 | -0.026 | 29.268 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 401 | ASP | -1 | -0.789 | -0.886 | 29.251 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 402 | LYS | 1 | 0.864 | 0.946 | 25.697 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 403 | LEU | 0 | -0.056 | 0.011 | 24.554 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 404 | LYS | 1 | 0.860 | 0.933 | 23.836 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 405 | THR | 0 | 0.003 | 0.023 | 26.772 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 406 | PRO | 0 | -0.012 | -0.030 | 23.645 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 407 | GLY | 0 | 0.008 | -0.006 | 25.500 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 408 | PHE | 0 | 0.063 | 0.030 | 26.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 409 | SER | 0 | 0.068 | 0.059 | 29.909 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 410 | LYS | 1 | 0.914 | 0.942 | 31.834 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 411 | ASP | -1 | -0.859 | -0.916 | 34.812 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 412 | TYR | 0 | -0.001 | 0.005 | 29.553 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 413 | VAL | 0 | -0.005 | -0.005 | 34.818 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 414 | SER | 0 | -0.078 | -0.045 | 37.130 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 415 | LEU | 0 | -0.024 | -0.004 | 36.941 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 416 | VAL | 0 | 0.007 | -0.019 | 37.589 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 417 | PHE | 0 | -0.008 | -0.001 | 40.329 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 418 | THR | 0 | 0.039 | 0.009 | 41.831 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 419 | PRO | 0 | -0.005 | 0.009 | 43.486 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 420 | LEU | 0 | -0.008 | -0.003 | 40.150 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 421 | LEU | 0 | 0.000 | 0.006 | 44.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 422 | ASP | -1 | -0.810 | -0.875 | 47.021 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 423 | ARG | 1 | 0.693 | 0.831 | 47.478 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 424 | THR | 0 | 0.002 | -0.015 | 47.408 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 425 | LYS | 1 | 0.932 | 0.954 | 49.735 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 426 | GLU | -1 | -0.858 | -0.917 | 50.381 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 427 | LYS | 1 | 0.996 | 0.984 | 52.096 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 428 | LYS | 1 | 0.938 | 0.991 | 50.177 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 429 | PRO | 0 | 0.058 | 0.022 | 50.439 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 430 | SER | 0 | 0.055 | 0.007 | 46.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 431 | VAL | 0 | -0.036 | -0.003 | 45.877 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 432 | ILE | 0 | 0.011 | 0.009 | 46.201 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 433 | GLU | -1 | -0.857 | -0.923 | 43.151 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 434 | ALA | 0 | -0.006 | -0.002 | 41.902 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 435 | ILE | 0 | 0.010 | -0.002 | 41.488 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 436 | ARG | 1 | 0.781 | 0.861 | 42.589 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 437 | LYS | 1 | 0.934 | 0.964 | 38.576 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 438 | ALA | 0 | 0.041 | 0.032 | 37.732 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 439 | LEU | 0 | -0.026 | -0.017 | 38.046 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 440 | LEU | 0 | -0.001 | -0.008 | 38.895 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 441 | THR | 0 | -0.037 | -0.044 | 33.029 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 442 | ILE | 0 | -0.009 | -0.011 | 34.452 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 443 | CYS | 0 | -0.066 | -0.033 | 35.650 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 444 | LYS | 1 | 0.971 | 1.008 | 29.692 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 445 | TYR | 0 | -0.121 | -0.087 | 27.713 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 446 | TYR | 0 | -0.126 | -0.103 | 31.221 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 447 | ASP | -1 | -0.707 | -0.813 | 35.016 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 448 | PRO | 0 | 0.004 | -0.005 | 37.236 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 449 | LEU | 0 | -0.040 | -0.022 | 40.441 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 450 | ALA | 0 | 0.045 | 0.034 | 36.675 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 451 | SER | 0 | 0.020 | 0.023 | 37.077 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 452 | SER | 0 | -0.041 | -0.021 | 35.428 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 453 | GLY | 0 | 0.061 | 0.026 | 37.550 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 454 | ARG | 1 | 0.911 | 0.946 | 31.332 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 455 | ASN | 0 | -0.014 | -0.009 | 35.675 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 456 | GLU | -1 | -0.735 | -0.845 | 39.780 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 457 | ASP | -1 | -0.883 | -0.930 | 41.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 458 | MET | 0 | 0.016 | 0.016 | 37.991 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 459 | LEU | 0 | -0.026 | -0.001 | 43.005 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 460 | LYS | 1 | 0.927 | 0.944 | 45.031 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 461 | ASP | -1 | -0.726 | -0.851 | 45.716 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 462 | ILE | 0 | -0.011 | 0.000 | 43.207 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 463 | LEU | 0 | 0.001 | -0.015 | 47.672 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 464 | GLU | -1 | -0.938 | -0.968 | 50.642 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 465 | HIS | 1 | 0.759 | 0.855 | 49.315 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 466 | MET | 0 | -0.049 | -0.005 | 50.587 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 467 | LYS | 1 | 0.946 | 0.975 | 53.319 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 468 | HIS | 0 | 0.056 | 0.047 | 54.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 469 | LYS | 1 | 0.998 | 0.993 | 56.640 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 470 | THR | 0 | -0.046 | -0.031 | 56.535 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 471 | PRO | 0 | 0.019 | 0.002 | 56.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 472 | GLN | 0 | 0.000 | -0.004 | 52.805 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 473 | ILE | 0 | -0.006 | 0.012 | 51.636 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 474 | ARG | 1 | 0.832 | 0.924 | 52.225 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 475 | MET | 0 | -0.048 | -0.004 | 53.175 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 476 | GLU | -1 | -0.743 | -0.859 | 48.881 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 477 | CYS | 0 | -0.009 | 0.002 | 48.128 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 478 | THR | 0 | 0.003 | -0.012 | 48.381 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 479 | GLN | 0 | -0.026 | -0.020 | 48.084 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 480 | LEU | 0 | 0.001 | 0.013 | 41.885 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 481 | PHE | 0 | 0.038 | -0.002 | 44.226 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 482 | ASN | 0 | 0.007 | 0.009 | 45.506 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 483 | ALA | 0 | 0.009 | 0.007 | 42.090 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 484 | SER | 0 | 0.029 | 0.014 | 40.916 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 485 | MET | 0 | -0.051 | -0.023 | 41.472 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 486 | LYS | 1 | 0.852 | 0.926 | 43.148 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 487 | GLU | -1 | -0.945 | -0.968 | 37.144 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 488 | GLH | 0 | -0.093 | -0.066 | 37.821 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 489 | LYS | 1 | 0.921 | 0.945 | 35.844 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 490 | ASP | -1 | -0.912 | -0.933 | 33.216 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 491 | GLY | 0 | -0.020 | -0.011 | 36.253 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 492 | TYR | 0 | 0.036 | 0.006 | 39.545 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 493 | SER | 0 | -0.010 | -0.011 | 41.498 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 494 | THR | 0 | 0.006 | -0.024 | 41.379 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 495 | LEU | 0 | 0.037 | 0.027 | 44.206 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 496 | GLN | 0 | -0.024 | -0.026 | 46.240 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 497 | ARG | 1 | 0.848 | 0.928 | 43.016 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 498 | TYR | 0 | 0.014 | -0.018 | 46.348 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 499 | LEU | 0 | -0.031 | 0.002 | 50.318 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 500 | LYS | 1 | 0.867 | 0.922 | 52.134 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 501 | ASP | -1 | -0.858 | -0.923 | 54.744 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 502 | GLU | -1 | -0.947 | -0.965 | 52.146 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 503 | VAL | 0 | -0.027 | -0.017 | 49.978 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 504 | VAL | 0 | -0.035 | -0.022 | 53.223 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 505 | PRO | 0 | 0.014 | 0.003 | 56.271 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 506 | ILE | 0 | 0.037 | 0.028 | 53.610 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 507 | VAL | 0 | 0.013 | 0.003 | 53.705 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 508 | ILE | 0 | -0.029 | -0.014 | 56.493 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 509 | GLN | 0 | -0.023 | -0.021 | 59.499 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 510 | ILE | 0 | -0.016 | 0.014 | 55.489 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 511 | VAL | 0 | -0.007 | -0.010 | 58.300 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 512 | ASN | 0 | -0.057 | -0.040 | 60.506 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 513 | ASP | -1 | -0.745 | -0.845 | 61.185 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 514 | THR | 0 | 0.039 | 0.006 | 63.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 515 | GLN | 0 | -0.003 | -0.005 | 61.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 516 | PRO | 0 | 0.003 | -0.008 | 61.928 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 517 | ALA | 0 | 0.021 | 0.013 | 57.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 518 | ILE | 0 | 0.017 | 0.011 | 57.197 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 519 | ARG | 1 | 0.852 | 0.937 | 57.522 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 520 | THR | 0 | -0.046 | -0.025 | 55.498 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 521 | ILE | 0 | 0.019 | 0.017 | 51.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 522 | GLY | 0 | 0.054 | 0.021 | 53.722 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 523 | PHE | 0 | -0.024 | -0.035 | 55.792 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 524 | GLU | -1 | -0.889 | -0.930 | 49.942 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 525 | SER | 0 | -0.011 | -0.039 | 51.178 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 526 | PHE | 0 | -0.002 | -0.015 | 52.045 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 527 | ALA | 0 | 0.018 | 0.009 | 53.118 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 528 | ILE | 0 | -0.009 | -0.003 | 47.201 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 529 | LEU | 0 | 0.026 | 0.007 | 49.431 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 530 | ILE | 0 | -0.036 | -0.012 | 51.124 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 531 | LYS | 1 | 0.881 | 0.947 | 48.727 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 532 | ILE | 0 | -0.035 | 0.006 | 45.694 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 533 | PHE | 0 | -0.016 | -0.020 | 47.420 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 534 | GLY | 0 | 0.019 | 0.026 | 50.662 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 535 | MET | 0 | 0.014 | -0.010 | 53.405 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 536 | ASN | 0 | 0.022 | -0.003 | 56.998 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 537 | THR | 0 | 0.019 | 0.023 | 53.996 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 538 | PHE | 0 | 0.008 | -0.008 | 52.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 539 | VAL | 0 | 0.032 | 0.028 | 58.786 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 540 | LYS | 1 | 1.003 | 0.996 | 62.186 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 541 | THR | 0 | -0.004 | -0.004 | 60.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 542 | LEU | 0 | -0.028 | -0.027 | 59.220 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 543 | GLU | -1 | -0.939 | -0.979 | 63.099 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 544 | HIS | 0 | -0.026 | 0.007 | 65.842 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 545 | LEU | 0 | -0.063 | -0.014 | 61.551 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 546 | ASP | -1 | -0.832 | -0.913 | 66.286 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 547 | ASN | 0 | 0.043 | -0.003 | 67.138 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 548 | LEU | 0 | -0.027 | -0.022 | 65.900 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 549 | LYS | 1 | 0.905 | 0.941 | 63.495 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 550 | ARG | 1 | 0.901 | 0.974 | 62.645 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 551 | LYS | 1 | 0.966 | 0.982 | 62.455 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 552 | LYS | 1 | 0.910 | 0.972 | 60.501 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 553 | ILE | 0 | 0.022 | 0.018 | 57.227 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 554 | GLU | -1 | -0.882 | -0.951 | 57.750 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 555 | GLU | -1 | -0.921 | -0.965 | 58.410 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 556 | THR | 0 | -0.032 | -0.032 | 54.166 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 557 | VAL | 0 | -0.076 | -0.029 | 53.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 558 | LYS | 1 | 0.874 | 0.948 | 53.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 559 | THR | 0 | -0.028 | 0.011 | 51.366 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |