![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: ZV2JN
Calculation Name: 4K2O-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4K2O
Chain ID: A
UniProt ID: Q13009
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 | 232 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2859850.036404 |
---|---|
FMO2-HF: Nuclear repulsion | 2767337.91656 |
FMO2-HF: Total energy | -92512.119844 |
FMO2-MP2: Total energy | -92780.880441 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032511/ligand_interaction/ligand_F032511.png)
Ligand Interaction
![ligand interaction](./Kdata/F032511/ligand_interaction/ligand_interaction_F032511.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:432:GLY)
Summations of interaction energy for
fragment #1(A:432:GLY)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-3.278 | -1.554 | 0.562 | -0.817 | -1.47 | -0.002 |
Interaction energy analysis for fragmet #1(A:432:GLY)
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 | 434 | VAL | 0 | 0.013 | -0.012 | 3.859 | 0.332 | 1.045 | -0.002 | -0.348 | -0.363 | 0.001 |
4 | A | 435 | ARG | 1 | 0.874 | 0.953 | 6.437 | -1.086 | -1.086 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 436 | LYS | 1 | 0.858 | 0.912 | 8.164 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 437 | ALA | 0 | -0.016 | -0.005 | 10.116 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 438 | GLY | 0 | 0.053 | 0.021 | 12.628 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 439 | ALA | 0 | 0.008 | 0.017 | 16.211 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 440 | LEU | 0 | -0.013 | -0.004 | 15.907 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 441 | ALA | 0 | -0.027 | 0.001 | 19.621 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 442 | VAL | 0 | 0.000 | -0.015 | 18.314 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 443 | LYS | 1 | 0.851 | 0.920 | 21.419 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 444 | ASN | 0 | 0.001 | 0.005 | 21.881 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 445 | PHE | 0 | -0.012 | -0.014 | 23.764 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 446 | LEU | 0 | 0.022 | 0.017 | 24.770 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 447 | VAL | 0 | -0.049 | -0.026 | 24.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 448 | HIS | 0 | -0.004 | 0.011 | 24.388 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 449 | LYS | 1 | 0.890 | 0.945 | 22.883 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 450 | LYS | 1 | 1.000 | 0.990 | 26.774 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 451 | ASN | 0 | 0.014 | 0.000 | 29.967 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 452 | LYS | 1 | 0.810 | 0.923 | 26.624 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 453 | LYS | 1 | 0.853 | 0.906 | 30.125 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 454 | VAL | 0 | 0.021 | 0.022 | 26.967 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 455 | GLU | -1 | -0.855 | -0.904 | 28.921 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 456 | SER | 0 | 0.038 | 0.002 | 28.912 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 457 | ALA | 0 | -0.043 | -0.008 | 26.680 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 458 | THR | 0 | 0.020 | 0.015 | 28.748 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 459 | ARG | 1 | 1.022 | 1.004 | 29.693 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 460 | ARG | 1 | 0.952 | 0.976 | 27.263 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 461 | LYS | 1 | 0.978 | 0.981 | 29.354 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 462 | TRP | 0 | 0.005 | 0.005 | 23.609 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 463 | LYS | 1 | 0.811 | 0.885 | 22.094 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 464 | HIS | 0 | 0.051 | 0.027 | 22.171 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 465 | TYR | 0 | 0.030 | 0.011 | 17.230 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 466 | TRP | 0 | 0.067 | 0.049 | 13.679 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 467 | VAL | 0 | -0.017 | -0.017 | 12.591 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 468 | SER | 0 | 0.007 | -0.002 | 8.782 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 469 | LEU | 0 | 0.003 | 0.006 | 7.442 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 470 | LYS | 1 | 0.927 | 0.972 | 3.284 | 1.196 | 1.401 | 0.028 | -0.062 | -0.171 | 0.000 |
40 | A | 471 | GLY | 0 | 0.005 | -0.001 | 2.927 | -0.314 | 0.507 | 0.471 | -0.507 | -0.786 | -0.003 |
41 | A | 472 | CYS | 0 | -0.044 | -0.003 | 3.316 | -0.410 | -0.464 | 0.066 | 0.104 | -0.116 | 0.000 |
42 | A | 473 | THR | 0 | 0.016 | 0.015 | 5.995 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 474 | LEU | 0 | -0.005 | 0.019 | 7.175 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 475 | PHE | 0 | 0.012 | -0.010 | 5.595 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 476 | PHE | 0 | -0.019 | -0.015 | 10.598 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 477 | TYR | 0 | 0.052 | 0.009 | 10.319 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 478 | GLU | -1 | -0.766 | -0.879 | 15.881 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 479 | SER | 0 | -0.065 | -0.058 | 19.704 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 480 | ASP | -1 | -0.879 | -0.912 | 21.550 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 481 | GLY | 0 | -0.038 | -0.003 | 19.343 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 490 | ILE | 0 | 0.043 | 0.005 | 13.424 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 491 | PRO | 0 | -0.081 | -0.022 | 10.692 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 492 | LYS | 1 | 0.916 | 0.969 | 13.864 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 493 | HIS | 0 | 0.004 | -0.005 | 15.389 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 494 | ALA | 0 | 0.019 | 0.001 | 10.682 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 495 | VAL | 0 | -0.010 | 0.000 | 11.643 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 496 | TRP | 0 | 0.005 | 0.008 | 9.485 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 497 | VAL | 0 | -0.004 | -0.010 | 10.108 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 498 | GLU | -1 | -0.812 | -0.906 | 10.533 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 499 | ASN | 0 | -0.029 | -0.013 | 11.979 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 500 | SER | 0 | 0.000 | -0.004 | 14.379 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 501 | ILE | 0 | 0.002 | 0.025 | 16.637 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 502 | VAL | 0 | -0.025 | -0.015 | 16.234 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 503 | GLN | 0 | 0.007 | -0.010 | 19.504 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 504 | ALA | 0 | 0.053 | 0.023 | 23.000 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 505 | VAL | 0 | -0.058 | -0.042 | 24.819 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 506 | PRO | 0 | 0.046 | 0.014 | 27.639 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 507 | GLU | -1 | -0.902 | -0.939 | 30.086 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 508 | HIS | 0 | -0.030 | -0.018 | 28.787 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 509 | PRO | 0 | 0.043 | 0.013 | 31.422 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 510 | LYS | 1 | 0.874 | 0.932 | 32.883 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 511 | LYS | 1 | 0.810 | 0.911 | 26.728 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 512 | ASP | -1 | -0.764 | -0.857 | 29.824 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 513 | PHE | 0 | 0.031 | -0.001 | 24.932 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 514 | VAL | 0 | -0.027 | -0.005 | 24.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 515 | PHE | 0 | 0.006 | 0.001 | 17.352 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 516 | CYS | 0 | -0.050 | -0.019 | 22.022 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 517 | LEU | 0 | 0.004 | 0.019 | 14.667 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 518 | SER | 0 | 0.034 | 0.008 | 19.298 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 519 | ASN | 0 | 0.049 | 0.012 | 16.703 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 520 | SER | 0 | 0.044 | 0.012 | 15.637 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 521 | LEU | 0 | -0.031 | -0.009 | 17.186 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 522 | GLY | 0 | 0.067 | 0.038 | 20.685 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 523 | ASP | -1 | -0.877 | -0.937 | 20.460 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 524 | ALA | 0 | -0.010 | -0.018 | 21.149 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 525 | PHE | 0 | -0.035 | -0.019 | 18.443 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 526 | LEU | 0 | -0.006 | 0.008 | 21.146 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 527 | PHE | 0 | -0.003 | -0.012 | 16.101 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 528 | GLN | 0 | 0.019 | 0.009 | 21.349 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 529 | THR | 0 | -0.012 | 0.003 | 19.966 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 530 | THR | 0 | 0.040 | 0.009 | 22.214 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 531 | SER | 0 | 0.044 | 0.022 | 23.824 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 532 | GLN | 0 | 0.012 | -0.014 | 23.930 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 533 | THR | 0 | 0.076 | 0.041 | 22.765 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 534 | GLU | -1 | -0.797 | -0.862 | 18.432 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 535 | LEU | 0 | -0.051 | -0.025 | 19.236 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 536 | GLU | -1 | -0.842 | -0.912 | 19.706 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 537 | ASN | 0 | -0.020 | -0.008 | 16.997 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 538 | TRP | 0 | -0.036 | -0.025 | 11.883 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 539 | ILE | 0 | -0.012 | -0.009 | 15.009 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 540 | THR | 0 | 0.012 | 0.003 | 16.197 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 541 | ALA | 0 | -0.003 | 0.007 | 11.608 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 542 | ILE | 0 | 0.016 | -0.005 | 11.347 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 543 | HIS | 0 | 0.054 | 0.025 | 12.282 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 544 | SER | 0 | 0.052 | 0.020 | 12.319 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 545 | ALA | 0 | -0.063 | -0.024 | 8.188 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 546 | CYS | 0 | -0.043 | -0.021 | 9.614 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 547 | ALA | 0 | 0.016 | 0.016 | 12.147 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 548 | THR | 0 | -0.029 | -0.021 | 7.778 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 549 | ALA | 0 | 0.006 | 0.007 | 9.120 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 550 | VAL | 0 | 0.019 | 0.009 | 10.013 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 551 | ALA | 0 | -0.001 | -0.007 | 12.343 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 552 | ARG | 1 | 0.963 | 0.976 | 4.573 | -2.705 | -2.666 | -0.001 | -0.004 | -0.034 | 0.000 |
114 | A | 553 | HIS | 0 | 0.029 | 0.035 | 11.170 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 554 | HIS | 1 | 0.789 | 0.874 | 13.432 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 555 | HIS | 0 | 0.026 | 0.027 | 13.827 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 556 | LYS | 1 | 0.799 | 0.872 | 14.236 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 557 | GLU | -1 | -0.790 | -0.878 | 13.255 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 558 | ASP | -1 | -0.812 | -0.914 | 14.383 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 559 | THR | 0 | -0.010 | -0.027 | 13.567 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 560 | LEU | 0 | 0.012 | 0.010 | 15.984 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 561 | ARG | 1 | 0.909 | 0.971 | 19.112 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 562 | LEU | 0 | -0.014 | 0.001 | 16.613 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 563 | LEU | 0 | 0.022 | 0.004 | 17.043 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 564 | LYS | 1 | 0.923 | 0.966 | 20.270 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 565 | SER | 0 | 0.022 | 0.018 | 22.835 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 566 | GLU | -1 | -0.844 | -0.892 | 20.048 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 567 | ILE | 0 | -0.022 | -0.009 | 22.843 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 568 | LYS | 1 | 1.002 | 1.017 | 25.313 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 569 | LYS | 1 | 0.811 | 0.880 | 23.801 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 570 | LEU | 0 | -0.030 | -0.008 | 23.812 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 571 | GLU | -1 | -0.802 | -0.900 | 28.072 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 572 | GLN | 0 | -0.008 | -0.016 | 30.985 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 573 | LYS | 1 | 0.930 | 0.976 | 26.392 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 574 | ILE | 0 | -0.016 | -0.002 | 29.922 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 575 | ASP | -1 | -0.811 | -0.894 | 33.613 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 576 | MET | 0 | 0.011 | 0.012 | 35.751 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 577 | ASP | -1 | -0.774 | -0.914 | 34.649 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 578 | GLU | -1 | -0.919 | -0.962 | 36.935 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 579 | LYS | 1 | 0.797 | 0.892 | 39.035 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 580 | MET | 0 | 0.008 | -0.001 | 40.110 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 581 | LYS | 1 | 0.809 | 0.902 | 39.283 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 582 | LYS | 1 | 0.878 | 0.933 | 41.022 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 583 | MET | 0 | -0.025 | -0.007 | 44.939 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 584 | GLY | 0 | 0.027 | 0.014 | 45.324 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 585 | GLU | -1 | -0.855 | -0.952 | 43.981 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 586 | MET | 0 | -0.011 | 0.004 | 47.754 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 587 | GLN | 0 | -0.031 | -0.010 | 49.676 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 588 | LEU | 0 | -0.023 | -0.015 | 48.011 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 589 | SER | 0 | -0.068 | -0.028 | 51.928 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 590 | SER | 0 | -0.014 | -0.012 | 55.078 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 591 | VAL | 0 | -0.041 | -0.010 | 52.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 592 | THR | 0 | 0.029 | 0.004 | 55.830 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 593 | ASP | -1 | -0.800 | -0.887 | 54.934 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 594 | SER | 0 | 0.010 | 0.007 | 54.849 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 595 | LYS | 1 | 0.894 | 0.943 | 47.155 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 596 | ALA | 0 | 0.019 | 0.014 | 50.561 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 597 | ALA | 0 | 0.032 | 0.016 | 50.157 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 598 | ALA | 0 | -0.010 | -0.012 | 49.028 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 599 | THR | 0 | -0.022 | -0.023 | 45.738 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 600 | ILE | 0 | -0.013 | 0.008 | 45.187 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 601 | LEU | 0 | -0.018 | -0.010 | 44.941 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 602 | ASP | -1 | -0.881 | -0.950 | 42.914 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 603 | GLN | 0 | 0.008 | -0.003 | 37.721 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 604 | ILE | 0 | -0.009 | 0.010 | 40.152 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 605 | PHE | 0 | 0.004 | -0.008 | 39.834 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 606 | VAL | 0 | -0.015 | 0.002 | 35.506 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 607 | TRP | 0 | 0.010 | 0.000 | 35.567 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 608 | GLU | -1 | -0.896 | -0.949 | 35.944 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 609 | GLN | 0 | -0.068 | -0.037 | 32.958 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 610 | ASN | 0 | 0.005 | 0.003 | 31.474 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 611 | LEU | 0 | 0.001 | 0.014 | 31.006 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 612 | GLU | -1 | -0.726 | -0.794 | 30.916 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 613 | GLN | 0 | -0.013 | 0.003 | 24.806 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 614 | PHE | 0 | -0.001 | -0.015 | 26.785 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 615 | GLN | 0 | 0.059 | 0.022 | 27.628 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 616 | MET | 0 | -0.035 | 0.013 | 24.202 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 617 | ASP | -1 | -0.805 | -0.909 | 22.541 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 618 | LEU | 0 | -0.050 | 0.000 | 22.913 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 619 | PHE | 0 | 0.002 | -0.016 | 23.977 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 620 | ARG | 1 | 0.812 | 0.895 | 17.587 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 621 | PHE | 0 | 0.014 | -0.007 | 18.444 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 622 | ARG | 1 | 0.887 | 0.928 | 20.899 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 623 | CYS | 0 | -0.049 | -0.014 | 20.267 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 624 | TYR | 0 | -0.049 | -0.036 | 16.625 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 625 | LEU | 0 | -0.007 | 0.004 | 18.165 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 626 | ALA | 0 | -0.002 | 0.010 | 20.623 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 627 | SER | 0 | -0.052 | -0.040 | 16.847 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 628 | LEU | 0 | -0.026 | -0.031 | 14.528 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 629 | GLN | 0 | 0.002 | -0.001 | 18.228 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 630 | GLY | 0 | 0.014 | 0.028 | 20.968 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 631 | GLY | 0 | -0.012 | 0.006 | 22.610 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 632 | GLU | -1 | -0.934 | -0.969 | 24.032 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 633 | LEU | 0 | -0.018 | -0.022 | 21.167 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 634 | PRO | 0 | -0.004 | 0.003 | 24.160 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 635 | ASN | 0 | 0.052 | 0.005 | 27.368 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 636 | PRO | 0 | 0.051 | 0.011 | 27.558 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 637 | LYS | 1 | 0.972 | 0.979 | 29.623 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 638 | ARG | 1 | 0.967 | 0.983 | 32.557 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 639 | LEU | 0 | 0.028 | 0.029 | 26.902 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 640 | LEU | 0 | -0.011 | -0.017 | 30.779 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 641 | ALA | 0 | -0.019 | 0.002 | 33.037 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 642 | PHE | 0 | 0.021 | 0.001 | 32.986 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 643 | ALA | 0 | -0.045 | 0.009 | 33.078 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 644 | SER | 0 | 0.034 | 0.001 | 34.436 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 645 | ARG | 1 | 1.002 | 0.996 | 37.010 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 646 | PRO | 0 | 0.033 | 0.001 | 36.853 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 647 | THR | 0 | -0.040 | -0.037 | 32.207 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 648 | LYS | 1 | 0.877 | 0.926 | 34.923 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 649 | VAL | 0 | 0.002 | 0.004 | 36.965 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 650 | ALA | 0 | -0.025 | -0.010 | 33.995 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 651 | MET | 0 | -0.056 | -0.027 | 30.816 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 652 | GLY | 0 | 0.027 | 0.014 | 34.364 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 653 | ARG | 1 | 0.910 | 0.946 | 36.824 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 654 | LEU | 0 | -0.031 | -0.004 | 30.276 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 655 | GLY | 0 | -0.002 | 0.015 | 34.195 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 656 | ILE | 0 | -0.058 | -0.025 | 29.879 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 657 | PHE | 0 | 0.053 | 0.037 | 32.397 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 658 | SER | 0 | 0.000 | -0.010 | 28.686 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 659 | VAL | 0 | 0.069 | 0.033 | 24.839 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 660 | SER | 0 | 0.015 | 0.000 | 23.877 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 661 | SER | 0 | 0.004 | -0.015 | 25.048 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 662 | PHE | 0 | 0.000 | 0.005 | 27.798 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 663 | HIS | 0 | 0.029 | -0.019 | 19.437 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 664 | ALA | 0 | 0.008 | 0.009 | 23.934 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 665 | LEU | 0 | -0.005 | -0.014 | 24.910 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 666 | VAL | 0 | 0.003 | 0.005 | 25.415 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 667 | ALA | 0 | 0.049 | 0.022 | 21.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 668 | ALA | 0 | -0.007 | 0.000 | 23.839 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 669 | ARG | 1 | 0.800 | 0.888 | 26.064 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 670 | THR | 0 | -0.064 | -0.023 | 22.813 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 671 | GLY | 0 | 0.023 | 0.027 | 23.509 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |