![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 6Y3MZ
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 | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 232 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2856271.648971 |
---|---|
FMO2-HF: Nuclear repulsion | 2763759.998524 |
FMO2-HF: Total energy | -92511.650447 |
FMO2-MP2: Total energy | -92780.231408 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032512/ligand_interaction/ligand_F032512.png)
Ligand Interaction
![ligand interaction](./Kdata/F032512/ligand_interaction/ligand_interaction_F032512.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. |
-2.81 | -1.055 | 0.077 | -0.657 | -1.176 | 0 |
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 | 0.006 | -0.016 | 3.799 | 1.825 | 2.581 | -0.008 | -0.320 | -0.428 | 0.000 |
4 | A | 435 | ARG | 1 | 0.887 | 0.967 | 6.715 | -1.716 | -1.716 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 436 | LYS | 1 | 0.891 | 0.930 | 8.731 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 437 | ALA | 0 | -0.023 | -0.014 | 10.561 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 438 | GLY | 0 | 0.034 | 0.024 | 12.896 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 439 | ALA | 0 | 0.001 | 0.014 | 16.393 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 440 | LEU | 0 | -0.006 | -0.003 | 16.124 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 441 | ALA | 0 | -0.027 | 0.002 | 19.805 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 442 | VAL | 0 | 0.005 | -0.008 | 18.523 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 443 | LYS | 1 | 0.848 | 0.926 | 21.676 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 444 | ASN | 0 | -0.007 | -0.001 | 22.083 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 445 | PHE | 0 | -0.014 | -0.013 | 24.052 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 446 | LEU | 0 | 0.017 | 0.018 | 24.830 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 447 | VAL | 0 | -0.053 | -0.033 | 24.418 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 448 | HIS | 0 | 0.050 | 0.028 | 24.635 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 449 | LYS | 1 | 0.931 | 0.972 | 24.631 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 450 | LYS | 1 | 1.019 | 0.996 | 27.196 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 451 | ASN | 0 | 0.017 | 0.014 | 29.384 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 452 | LYS | 1 | 0.814 | 0.940 | 27.374 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 453 | LYS | 1 | 0.851 | 0.890 | 30.544 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 454 | VAL | 0 | 0.035 | 0.025 | 27.419 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 455 | GLU | -1 | -0.871 | -0.913 | 29.247 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 456 | SER | 0 | 0.057 | 0.013 | 29.185 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 457 | ALA | 0 | -0.036 | 0.005 | 26.899 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 458 | THR | 0 | 0.026 | 0.016 | 28.977 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 459 | ARG | 1 | 1.015 | 0.999 | 29.889 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 460 | ARG | 1 | 0.953 | 0.970 | 27.173 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 461 | LYS | 1 | 0.971 | 0.985 | 29.302 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 462 | TRP | 0 | -0.001 | -0.008 | 24.084 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 463 | LYS | 1 | 0.817 | 0.893 | 22.234 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 464 | HIS | 0 | 0.027 | 0.015 | 22.287 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 465 | TYR | 0 | 0.034 | 0.016 | 17.351 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 466 | TRP | 0 | 0.068 | 0.045 | 13.582 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 467 | VAL | 0 | -0.001 | -0.017 | 12.851 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 468 | SER | 0 | 0.005 | 0.005 | 8.835 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 469 | LEU | 0 | 0.013 | 0.008 | 7.868 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 470 | LYS | 1 | 0.936 | 0.975 | 3.247 | 0.658 | 0.850 | 0.028 | -0.058 | -0.162 | 0.000 |
40 | A | 471 | GLY | 0 | -0.004 | 0.002 | 3.509 | 0.220 | 0.809 | 0.049 | -0.197 | -0.442 | 0.000 |
41 | A | 472 | CYS | 0 | -0.002 | 0.010 | 4.028 | -1.342 | -1.192 | 0.009 | -0.072 | -0.087 | 0.000 |
42 | A | 473 | THR | 0 | -0.001 | 0.001 | 6.391 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 474 | LEU | 0 | 0.008 | 0.019 | 7.590 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 475 | PHE | 0 | -0.006 | -0.019 | 5.673 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 476 | PHE | 0 | -0.007 | -0.008 | 10.765 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 477 | TYR | 0 | 0.037 | 0.002 | 10.327 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 478 | GLU | -1 | -0.761 | -0.874 | 15.976 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 479 | SER | 0 | -0.029 | -0.018 | 19.733 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 480 | ASP | -1 | -0.922 | -0.951 | 21.155 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 481 | GLY | 0 | -0.016 | 0.004 | 18.958 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 490 | ILE | 0 | 0.031 | -0.004 | 13.465 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 491 | PRO | 0 | -0.074 | -0.019 | 10.747 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 492 | LYS | 1 | 0.919 | 0.977 | 13.793 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 493 | HIS | 0 | -0.012 | -0.012 | 15.397 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 494 | ALA | 0 | 0.033 | 0.008 | 10.784 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 495 | VAL | 0 | -0.013 | 0.004 | 11.945 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 496 | TRP | 0 | 0.007 | 0.018 | 9.724 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 497 | VAL | 0 | 0.004 | -0.017 | 10.566 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 498 | GLU | -1 | -0.884 | -0.950 | 10.673 | 0.595 | 0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 499 | ASN | 0 | -0.027 | -0.012 | 12.477 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 500 | SER | 0 | 0.031 | 0.010 | 14.786 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 501 | ILE | 0 | -0.007 | 0.018 | 16.925 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 502 | VAL | 0 | -0.011 | -0.008 | 16.632 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 503 | GLN | 0 | -0.006 | -0.019 | 19.853 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 504 | ALA | 0 | 0.041 | 0.019 | 23.425 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 505 | VAL | 0 | -0.043 | -0.033 | 25.280 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 506 | PRO | 0 | 0.030 | -0.001 | 27.947 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 507 | GLU | -1 | -0.893 | -0.927 | 30.338 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 508 | HIS | 0 | -0.056 | -0.032 | 29.151 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 509 | PRO | 0 | 0.039 | 0.020 | 31.733 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 510 | LYS | 1 | 0.900 | 0.937 | 33.196 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 511 | LYS | 1 | 0.819 | 0.913 | 27.362 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 512 | ASP | -1 | -0.756 | -0.847 | 29.822 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 513 | PHE | 0 | 0.006 | -0.015 | 25.016 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 514 | VAL | 0 | -0.001 | 0.007 | 24.364 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 515 | PHE | 0 | 0.013 | 0.004 | 17.637 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 516 | CYS | 0 | -0.068 | -0.029 | 22.294 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 517 | LEU | 0 | 0.010 | 0.021 | 14.851 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 518 | SER | 0 | 0.042 | 0.013 | 19.493 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 519 | ASN | 0 | 0.005 | -0.013 | 16.861 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 520 | SER | 0 | 0.042 | 0.015 | 16.279 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 521 | LEU | 0 | 0.002 | 0.004 | 17.812 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 522 | GLY | 0 | 0.054 | 0.041 | 21.075 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 523 | ASP | -1 | -0.881 | -0.935 | 20.504 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 524 | ALA | 0 | 0.003 | -0.013 | 21.385 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 525 | PHE | 0 | -0.039 | -0.018 | 18.426 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 526 | LEU | 0 | -0.021 | -0.004 | 21.440 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 527 | PHE | 0 | 0.014 | -0.006 | 16.263 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 528 | GLN | 0 | 0.001 | 0.006 | 21.421 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 529 | THR | 0 | -0.006 | 0.007 | 20.381 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 530 | THR | 0 | 0.027 | 0.001 | 22.257 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 531 | SER | 0 | 0.043 | 0.011 | 24.067 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 532 | GLN | 0 | 0.017 | -0.016 | 24.318 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 533 | THR | 0 | 0.060 | 0.031 | 23.034 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 534 | GLU | -1 | -0.775 | -0.863 | 18.696 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 535 | LEU | 0 | -0.065 | -0.030 | 19.668 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 536 | GLU | -1 | -0.839 | -0.911 | 20.244 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 537 | ASN | 0 | 0.004 | 0.004 | 17.593 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 538 | TRP | 0 | -0.050 | -0.035 | 12.229 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 539 | ILE | 0 | -0.024 | -0.009 | 15.651 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 540 | THR | 0 | 0.011 | 0.004 | 16.081 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 541 | ALA | 0 | -0.003 | 0.005 | 12.081 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 542 | ILE | 0 | 0.013 | -0.006 | 11.666 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 543 | HIS | 0 | 0.044 | 0.022 | 12.728 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 544 | SER | 0 | 0.051 | 0.027 | 12.018 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 545 | ALA | 0 | -0.056 | -0.018 | 8.535 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 546 | CYS | 0 | -0.049 | -0.022 | 9.374 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 547 | ALA | 0 | 0.018 | 0.020 | 11.917 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 548 | THR | 0 | -0.047 | -0.045 | 7.436 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 549 | ALA | 0 | 0.000 | -0.004 | 8.619 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 550 | VAL | 0 | 0.016 | 0.014 | 9.570 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 551 | ALA | 0 | 0.002 | -0.011 | 12.157 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 552 | ARG | 1 | 0.965 | 0.973 | 4.021 | -1.691 | -1.623 | -0.001 | -0.010 | -0.057 | 0.000 |
114 | A | 553 | HIS | 0 | 0.013 | 0.035 | 11.053 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 554 | HIS | 1 | 0.801 | 0.883 | 13.450 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 555 | HIS | 0 | 0.021 | 0.022 | 13.702 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 556 | LYS | 1 | 0.822 | 0.900 | 14.317 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 557 | GLU | -1 | -0.818 | -0.906 | 13.211 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 558 | ASP | -1 | -0.864 | -0.937 | 13.983 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 559 | THR | 0 | 0.021 | -0.008 | 12.979 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 560 | LEU | 0 | 0.021 | 0.015 | 15.360 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 561 | ARG | 1 | 0.962 | 0.985 | 18.610 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 562 | LEU | 0 | -0.005 | 0.016 | 16.213 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 563 | LEU | 0 | 0.004 | -0.001 | 16.411 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 564 | LYS | 1 | 0.949 | 0.985 | 19.589 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 565 | SER | 0 | -0.001 | 0.006 | 22.406 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 566 | GLU | -1 | -0.847 | -0.904 | 19.659 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 567 | ILE | 0 | -0.014 | -0.006 | 22.246 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 568 | LYS | 1 | 0.992 | 1.012 | 24.813 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 569 | LYS | 1 | 0.824 | 0.890 | 23.455 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 570 | LEU | 0 | -0.020 | -0.005 | 23.599 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 571 | GLU | -1 | -0.834 | -0.910 | 27.706 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 572 | GLN | 0 | -0.001 | -0.005 | 30.541 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 573 | LYS | 1 | 0.939 | 0.984 | 26.004 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 574 | ILE | 0 | 0.002 | -0.002 | 29.305 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 575 | ASP | -1 | -0.827 | -0.891 | 33.099 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 576 | MET | 0 | -0.002 | -0.005 | 35.508 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 577 | ASP | -1 | -0.820 | -0.942 | 34.309 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 578 | GLU | -1 | -0.928 | -0.959 | 36.591 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 579 | LYS | 1 | 0.791 | 0.880 | 38.758 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 580 | MET | 0 | 0.015 | 0.009 | 39.993 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 581 | LYS | 1 | 0.815 | 0.910 | 39.065 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 582 | LYS | 1 | 0.890 | 0.947 | 40.905 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 583 | MET | 0 | -0.033 | -0.009 | 44.647 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 584 | GLY | 0 | 0.028 | 0.013 | 45.015 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 585 | GLU | -1 | -0.847 | -0.945 | 43.799 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 586 | MET | 0 | -0.019 | -0.003 | 47.620 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 587 | GLN | 0 | -0.054 | -0.028 | 49.317 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 588 | LEU | 0 | -0.014 | -0.009 | 48.013 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 589 | SER | 0 | -0.048 | -0.007 | 51.778 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 590 | SER | 0 | -0.002 | -0.007 | 54.839 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 591 | VAL | 0 | -0.048 | -0.011 | 52.199 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 592 | THR | 0 | 0.018 | 0.003 | 55.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 593 | ASP | -1 | -0.804 | -0.897 | 55.000 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 594 | SER | 0 | 0.025 | 0.009 | 54.716 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 595 | LYS | 1 | 0.946 | 0.976 | 47.913 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 596 | ALA | 0 | 0.026 | 0.006 | 50.585 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 597 | ALA | 0 | 0.006 | 0.005 | 49.983 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 598 | ALA | 0 | -0.020 | -0.017 | 49.042 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 599 | THR | 0 | -0.037 | -0.024 | 45.458 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 600 | ILE | 0 | 0.011 | 0.008 | 44.890 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 601 | LEU | 0 | -0.017 | -0.007 | 44.731 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 602 | ASP | -1 | -0.893 | -0.949 | 42.239 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 603 | GLN | 0 | -0.005 | 0.000 | 37.626 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 604 | ILE | 0 | -0.017 | 0.003 | 39.894 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 605 | PHE | 0 | 0.009 | -0.010 | 39.917 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 606 | VAL | 0 | -0.028 | -0.004 | 35.331 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 607 | TRP | 0 | 0.013 | -0.002 | 35.391 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 608 | GLU | -1 | -0.930 | -0.958 | 35.573 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 609 | GLN | 0 | -0.027 | -0.021 | 33.085 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 610 | ASN | 0 | 0.024 | 0.008 | 31.077 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 611 | LEU | 0 | 0.026 | 0.020 | 30.615 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 612 | GLU | -1 | -0.745 | -0.796 | 31.162 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 613 | GLN | 0 | -0.009 | -0.005 | 24.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 614 | PHE | 0 | -0.011 | -0.010 | 26.461 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 615 | GLN | 0 | 0.045 | 0.022 | 27.146 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 616 | MET | 0 | -0.037 | 0.008 | 24.281 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 617 | ASP | -1 | -0.839 | -0.920 | 22.299 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 618 | LEU | 0 | -0.040 | -0.006 | 22.650 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 619 | PHE | 0 | 0.002 | -0.010 | 23.968 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 620 | ARG | 1 | 0.835 | 0.910 | 17.265 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 621 | PHE | 0 | 0.021 | -0.002 | 18.022 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 622 | ARG | 1 | 0.898 | 0.929 | 20.576 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 623 | CYS | 0 | -0.038 | -0.010 | 20.240 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 624 | TYR | 0 | -0.055 | -0.046 | 16.275 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 625 | LEU | 0 | -0.007 | 0.008 | 17.601 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 626 | ALA | 0 | -0.008 | 0.005 | 20.030 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 627 | SER | 0 | -0.072 | -0.051 | 16.387 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 628 | LEU | 0 | -0.001 | -0.016 | 14.039 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 629 | GLN | 0 | -0.024 | -0.022 | 17.745 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 630 | GLY | 0 | 0.023 | 0.031 | 20.697 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 631 | GLY | 0 | -0.031 | 0.000 | 22.403 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 632 | GLU | -1 | -0.927 | -0.963 | 24.135 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 633 | LEU | 0 | -0.031 | -0.033 | 21.564 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 634 | PRO | 0 | 0.003 | 0.012 | 24.217 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 635 | ASN | 0 | 0.024 | -0.007 | 27.319 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 636 | PRO | 0 | 0.067 | 0.023 | 28.163 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 637 | LYS | 1 | 0.982 | 0.982 | 30.114 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 638 | ARG | 1 | 0.956 | 0.975 | 32.562 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 639 | LEU | 0 | 0.044 | 0.035 | 27.138 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 640 | LEU | 0 | 0.006 | -0.005 | 31.363 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 641 | ALA | 0 | -0.051 | -0.014 | 33.470 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 642 | PHE | 0 | 0.001 | 0.001 | 32.906 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 643 | ALA | 0 | -0.047 | -0.004 | 33.913 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 644 | SER | 0 | 0.027 | 0.000 | 34.999 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 645 | ARG | 1 | 1.013 | 0.990 | 37.442 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 646 | PRO | 0 | 0.039 | 0.003 | 37.523 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 647 | THR | 0 | -0.036 | -0.037 | 32.846 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 648 | LYS | 1 | 0.913 | 0.942 | 35.573 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 649 | VAL | 0 | -0.002 | 0.004 | 37.735 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 650 | ALA | 0 | -0.029 | -0.010 | 34.477 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 651 | MET | 0 | -0.013 | 0.002 | 31.590 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 652 | GLY | 0 | 0.019 | 0.007 | 35.031 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 653 | ARG | 1 | 0.896 | 0.943 | 37.222 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 654 | LEU | 0 | -0.047 | -0.017 | 30.767 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 655 | GLY | 0 | 0.011 | 0.027 | 34.700 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 656 | ILE | 0 | -0.062 | -0.031 | 30.374 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 657 | PHE | 0 | 0.036 | 0.030 | 33.225 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 658 | SER | 0 | 0.015 | 0.009 | 29.250 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 659 | VAL | 0 | 0.076 | 0.030 | 25.216 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 660 | SER | 0 | 0.017 | 0.003 | 24.848 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 661 | SER | 0 | 0.011 | -0.018 | 25.793 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 662 | PHE | 0 | -0.023 | -0.005 | 28.482 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 663 | HIS | 0 | 0.028 | -0.020 | 20.008 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 664 | ALA | 0 | -0.007 | -0.003 | 24.482 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 665 | LEU | 0 | -0.009 | -0.013 | 25.477 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 666 | VAL | 0 | -0.002 | 0.006 | 25.881 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 667 | ALA | 0 | 0.019 | 0.018 | 22.437 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 668 | ALA | 0 | 0.031 | 0.017 | 24.450 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 669 | ARG | 1 | 0.765 | 0.870 | 26.367 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 670 | THR | 0 | -0.060 | -0.043 | 22.941 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 671 | GLY | 0 | 0.033 | 0.037 | 24.198 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |