![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 39Q9L
Calculation Name: 2XEQ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2XEQ
Chain ID: A
UniProt ID: Q86TB9
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 243 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3127279.477202 |
---|---|
FMO2-HF: Nuclear repulsion | 3029210.815365 |
FMO2-HF: Total energy | -98068.661837 |
FMO2-MP2: Total energy | -98352.74078 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024863/ligand_interaction/ligand_F024863.png)
Ligand Interaction
![ligand interaction](./Kdata/F024863/ligand_interaction/ligand_interaction_F024863.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:515:ASP)
Summations of interaction energy for
fragment #1(A:515:ASP)
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. |
-269.484 | -265.972 | 15.638 | -9.856 | -9.293 | 0.108 |
Interaction energy analysis for fragmet #1(A:515:ASP)
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 | 517 | ASP | -1 | -0.814 | -0.891 | 3.207 | 22.653 | 24.413 | 0.044 | -0.657 | -1.146 | 0.002 |
4 | A | 518 | LYS | 1 | 0.854 | 0.909 | 2.456 | -53.316 | -52.147 | 2.162 | -1.115 | -2.216 | 0.003 |
5 | A | 519 | ARG | 1 | 0.905 | 0.933 | 1.727 | -117.204 | -116.621 | 13.432 | -8.084 | -5.931 | 0.103 |
6 | A | 520 | ARG | 1 | 0.904 | 0.944 | 6.569 | -33.986 | -33.986 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 521 | LYS | 1 | 0.926 | 0.954 | 6.532 | -32.397 | -32.397 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 522 | THR | 0 | 0.006 | 0.003 | 7.566 | -2.158 | -2.158 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 523 | LEU | 0 | 0.004 | -0.008 | 10.106 | -2.231 | -2.231 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 524 | VAL | 0 | 0.018 | 0.015 | 12.496 | -1.808 | -1.808 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 525 | ILE | 0 | 0.028 | 0.018 | 12.889 | -1.598 | -1.598 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 526 | ILE | 0 | -0.010 | 0.008 | 12.993 | -1.263 | -1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 527 | GLU | -1 | -0.774 | -0.873 | 16.194 | 15.591 | 15.591 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 528 | LYS | 1 | 0.922 | 0.965 | 16.836 | -16.585 | -16.585 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 529 | THR | 0 | -0.011 | -0.020 | 17.850 | -0.858 | -0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 530 | TYR | 0 | 0.022 | 0.003 | 20.206 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 531 | SER | 0 | -0.007 | 0.000 | 22.084 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 532 | LEU | 0 | -0.007 | 0.004 | 22.376 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 533 | LEU | 0 | 0.018 | 0.000 | 23.749 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 534 | LEU | 0 | -0.036 | -0.017 | 25.952 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 535 | ASP | -1 | -0.839 | -0.879 | 28.219 | 9.619 | 9.619 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 536 | VAL | 0 | 0.048 | 0.004 | 28.131 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 537 | GLU | -1 | -0.854 | -0.912 | 28.307 | 10.989 | 10.989 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 538 | ASP | -1 | -0.795 | -0.860 | 31.797 | 8.641 | 8.641 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 539 | TYR | 0 | -0.001 | 0.002 | 34.008 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 540 | GLU | -1 | -0.812 | -0.916 | 35.684 | 8.541 | 8.541 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 541 | ARG | 1 | 0.828 | 0.897 | 36.974 | -8.657 | -8.657 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 542 | ARG | 1 | 0.747 | 0.840 | 33.093 | -9.457 | -9.457 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 543 | TYR | 0 | 0.070 | 0.041 | 39.875 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 544 | LEU | 0 | -0.048 | -0.023 | 41.640 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 545 | LEU | 0 | -0.084 | -0.025 | 42.496 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 546 | SER | 0 | 0.004 | 0.015 | 43.478 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 547 | LEU | 0 | 0.028 | 0.008 | 45.638 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 548 | GLU | -1 | -0.956 | -0.989 | 46.775 | 6.575 | 6.575 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 549 | GLU | -1 | -0.860 | -0.936 | 46.950 | 6.655 | 6.655 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 550 | GLU | -1 | -0.862 | -0.933 | 43.002 | 7.326 | 7.326 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 551 | ARG | 1 | 0.786 | 0.904 | 42.267 | -6.746 | -6.746 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 552 | PRO | 0 | 0.027 | 0.003 | 41.728 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 553 | ALA | 0 | 0.037 | 0.017 | 40.373 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 554 | LEU | 0 | 0.012 | 0.006 | 37.443 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 555 | MET | 0 | -0.049 | -0.027 | 36.768 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 556 | ASP | -1 | -0.900 | -0.951 | 35.713 | 8.936 | 8.936 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 557 | ASP | -1 | -0.837 | -0.906 | 33.301 | 9.750 | 9.750 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 558 | ARG | 1 | 0.854 | 0.926 | 32.183 | -8.860 | -8.860 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 559 | LYS | 1 | 0.986 | 0.984 | 30.959 | -8.484 | -8.484 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 560 | HIS | 0 | 0.005 | 0.004 | 29.689 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 561 | LYS | 1 | 0.818 | 0.918 | 27.351 | -9.318 | -9.318 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 562 | ILE | 0 | -0.018 | -0.005 | 25.996 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 563 | CYS | 0 | -0.055 | -0.033 | 25.392 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 564 | SER | 0 | -0.001 | -0.005 | 23.665 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 565 | MET | 0 | -0.049 | -0.014 | 21.479 | 0.808 | 0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 566 | TYR | 0 | -0.049 | -0.038 | 20.436 | 0.706 | 0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 567 | ASP | -1 | -0.801 | -0.919 | 20.152 | 14.176 | 14.176 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 568 | ASN | 0 | -0.062 | -0.018 | 17.260 | 0.912 | 0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 569 | LEU | 0 | -0.039 | -0.021 | 15.736 | 1.433 | 1.433 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 570 | ARG | 1 | 0.766 | 0.836 | 15.220 | -14.467 | -14.467 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 571 | GLY | 0 | 0.002 | -0.017 | 14.698 | 1.002 | 1.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 572 | LYS | 1 | 0.738 | 0.880 | 15.770 | -12.732 | -12.732 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 573 | LEU | 0 | 0.044 | 0.019 | 18.546 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 574 | PRO | 0 | -0.050 | -0.044 | 20.479 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 575 | GLY | 0 | 0.021 | 0.011 | 19.583 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 576 | GLN | 0 | -0.032 | 0.005 | 15.281 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 577 | GLU | -1 | -0.821 | -0.902 | 18.440 | 12.825 | 12.825 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 578 | ARG | 1 | 0.837 | 0.893 | 17.293 | -15.422 | -15.422 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 579 | PRO | 0 | 0.027 | 0.023 | 16.358 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 580 | SER | 0 | 0.039 | 0.025 | 12.032 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 581 | ASP | -1 | -0.718 | -0.833 | 13.609 | 17.869 | 17.869 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 582 | ASP | -1 | -0.793 | -0.863 | 7.623 | 36.928 | 36.928 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 583 | HIS | 0 | -0.030 | 0.000 | 9.842 | 2.582 | 2.582 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 584 | PHE | 0 | 0.047 | 0.014 | 10.834 | 0.797 | 0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 585 | VAL | 0 | 0.019 | 0.008 | 9.840 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 586 | GLN | 0 | -0.026 | -0.042 | 5.895 | 5.860 | 5.860 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 587 | ILE | 0 | 0.043 | 0.025 | 8.819 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 588 | MET | 0 | -0.045 | 0.001 | 11.735 | -1.251 | -1.251 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 589 | CYS | 0 | -0.074 | -0.033 | 8.721 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 590 | ILE | 0 | -0.020 | 0.001 | 8.432 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 591 | ARG | 1 | 0.897 | 0.941 | 12.049 | -19.347 | -19.347 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 592 | LYS | 1 | 0.824 | 0.878 | 15.582 | -16.832 | -16.832 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 593 | GLY | 0 | 0.036 | 0.022 | 14.627 | -0.782 | -0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 594 | LYS | 1 | 0.842 | 0.906 | 14.161 | -21.753 | -21.753 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 595 | ARG | 1 | 0.931 | 0.966 | 17.277 | -15.587 | -15.587 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 596 | MET | 0 | -0.013 | 0.018 | 17.562 | -0.777 | -0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 597 | VAL | 0 | 0.033 | 0.008 | 17.498 | -0.625 | -0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 598 | ALA | 0 | 0.001 | -0.005 | 20.537 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 599 | ARG | 1 | 0.809 | 0.876 | 23.442 | -12.582 | -12.582 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 600 | ILE | 0 | 0.025 | 0.007 | 20.805 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 601 | LEU | 0 | -0.031 | -0.018 | 22.961 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 602 | PRO | 0 | -0.023 | -0.007 | 25.817 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 603 | PHE | 0 | -0.011 | 0.003 | 27.747 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 604 | LEU | 0 | -0.078 | -0.020 | 23.266 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 605 | SER | 0 | 0.023 | -0.002 | 27.982 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 606 | THR | 0 | 0.052 | 0.002 | 29.108 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 607 | GLU | -1 | -0.896 | -0.938 | 28.349 | 10.662 | 10.662 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 608 | GLN | 0 | 0.027 | 0.020 | 25.444 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 609 | ALA | 0 | 0.016 | 0.000 | 24.603 | 0.640 | 0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 610 | ALA | 0 | 0.023 | 0.009 | 25.508 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 611 | ASP | -1 | -0.761 | -0.827 | 21.835 | 14.505 | 14.505 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 612 | ILE | 0 | 0.000 | 0.002 | 19.548 | 0.727 | 0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 613 | LEU | 0 | -0.002 | 0.018 | 20.914 | 0.756 | 0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 614 | MET | 0 | 0.010 | 0.007 | 22.591 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 615 | THR | 0 | -0.042 | -0.033 | 16.843 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 616 | THR | 0 | -0.026 | -0.025 | 18.030 | 1.161 | 1.161 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 617 | ALA | 0 | 0.000 | -0.004 | 18.834 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 618 | ARG | 1 | 0.861 | 0.916 | 18.203 | -15.768 | -15.768 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 619 | ASN | 0 | -0.092 | -0.047 | 14.402 | 0.931 | 0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 620 | LEU | 0 | 0.033 | 0.028 | 15.408 | 1.181 | 1.181 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 621 | PRO | 0 | 0.052 | 0.026 | 16.853 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 622 | PHE | 0 | -0.022 | -0.021 | 7.436 | 1.138 | 1.138 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 623 | LEU | 0 | 0.017 | -0.001 | 12.072 | 1.332 | 1.332 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 624 | ILE | 0 | 0.001 | 0.002 | 14.026 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 625 | LYS | 1 | 0.928 | 0.968 | 11.511 | -25.258 | -25.258 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 626 | LYS | 1 | 0.875 | 0.932 | 6.235 | -39.932 | -39.932 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 627 | ASP | -1 | -0.771 | -0.884 | 12.247 | 17.845 | 17.845 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 628 | ALA | 0 | 0.008 | 0.015 | 15.533 | -1.025 | -1.025 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 629 | GLN | 0 | -0.028 | -0.011 | 12.553 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 630 | ASP | -1 | -0.820 | -0.893 | 14.733 | 20.178 | 20.178 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 631 | GLU | -1 | -0.842 | -0.893 | 17.638 | 12.736 | 12.736 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 632 | VAL | 0 | -0.063 | -0.056 | 17.769 | -0.799 | -0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 633 | LEU | 0 | 0.038 | 0.026 | 17.338 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 634 | PRO | 0 | 0.003 | -0.007 | 20.496 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 635 | CYS | 0 | -0.092 | -0.027 | 21.643 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 636 | LEU | 0 | 0.042 | 0.011 | 19.271 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 637 | LEU | 0 | -0.043 | -0.021 | 23.943 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 638 | SER | 0 | -0.012 | 0.001 | 26.910 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 639 | PRO | 0 | 0.052 | 0.023 | 25.884 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 640 | PHE | 0 | 0.022 | -0.005 | 21.974 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 641 | SER | 0 | 0.014 | 0.004 | 28.053 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 642 | LEU | 0 | -0.006 | 0.003 | 31.374 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 643 | LEU | 0 | 0.010 | 0.015 | 27.868 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 644 | LEU | 0 | 0.020 | 0.001 | 29.663 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 645 | TYR | 0 | -0.064 | -0.036 | 33.018 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 646 | HIS | 0 | -0.026 | 0.000 | 34.165 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 647 | LEU | 0 | -0.074 | -0.029 | 30.195 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 648 | PRO | 0 | 0.046 | 0.020 | 34.768 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 649 | SER | 0 | 0.098 | 0.035 | 36.007 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 650 | VAL | 0 | 0.018 | 0.017 | 34.038 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 651 | SER | 0 | 0.043 | 0.030 | 31.516 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 652 | ILE | 0 | 0.034 | 0.028 | 31.258 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 653 | THR | 0 | 0.013 | -0.001 | 31.977 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 654 | SER | 0 | -0.026 | -0.026 | 29.762 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 655 | LEU | 0 | -0.019 | -0.019 | 26.404 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 656 | LEU | 0 | -0.007 | 0.001 | 27.372 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 657 | ARG | 1 | 0.949 | 0.978 | 28.902 | -10.082 | -10.082 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 658 | GLN | 0 | -0.005 | -0.001 | 22.315 | 0.810 | 0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 659 | LEU | 0 | -0.011 | 0.007 | 23.609 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 660 | MET | 0 | -0.056 | -0.031 | 24.457 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 661 | ASN | 0 | -0.063 | -0.041 | 21.692 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 662 | LEU | 0 | 0.010 | 0.008 | 25.388 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 663 | PRO | 0 | 0.023 | 0.018 | 27.917 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 664 | GLN | 0 | 0.045 | -0.001 | 25.073 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 665 | SER | 0 | -0.024 | -0.012 | 29.401 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 666 | ALA | 0 | -0.028 | -0.015 | 32.144 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 667 | ALA | 0 | 0.020 | 0.027 | 33.926 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 668 | THR | 0 | 0.011 | -0.003 | 34.061 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 669 | PRO | 0 | 0.023 | 0.019 | 31.134 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 670 | ALA | 0 | 0.045 | 0.031 | 33.819 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 671 | LEU | 0 | -0.014 | -0.011 | 31.693 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 672 | SER | 0 | 0.008 | -0.019 | 29.161 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 673 | ASN | 0 | 0.004 | 0.012 | 25.039 | 0.588 | 0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 674 | PRO | 0 | 0.055 | 0.014 | 21.342 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 675 | HIS | 0 | -0.017 | 0.021 | 20.078 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 676 | LEU | 0 | 0.034 | 0.010 | 22.110 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 677 | THR | 0 | -0.008 | -0.020 | 24.763 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 678 | ALA | 0 | -0.020 | -0.012 | 20.261 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 679 | VAL | 0 | -0.036 | -0.006 | 22.352 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 680 | LEU | 0 | 0.020 | 0.007 | 23.943 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 681 | GLN | 0 | -0.014 | 0.003 | 24.423 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 682 | ASN | 0 | 0.005 | 0.008 | 20.892 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 683 | LYS | 1 | 0.900 | 0.924 | 24.129 | -13.202 | -13.202 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 684 | PHE | 0 | 0.021 | 0.016 | 21.640 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 685 | GLY | 0 | 0.016 | -0.002 | 23.421 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 686 | LEU | 0 | 0.031 | 0.022 | 24.351 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 687 | SER | 0 | -0.012 | -0.025 | 27.496 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 688 | LEU | 0 | -0.007 | -0.008 | 24.191 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 689 | LEU | 0 | 0.019 | 0.002 | 27.792 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 690 | LEU | 0 | 0.000 | 0.002 | 29.562 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 691 | ILE | 0 | 0.045 | 0.020 | 29.202 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 692 | LEU | 0 | -0.007 | 0.007 | 27.911 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 693 | LEU | 0 | -0.028 | -0.012 | 32.391 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 694 | SER | 0 | -0.045 | -0.043 | 35.279 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 695 | ARG | 1 | 0.922 | 0.965 | 34.903 | -8.663 | -8.663 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 696 | GLY | 0 | -0.029 | -0.033 | 36.353 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 697 | GLU | -1 | -0.802 | -0.887 | 37.829 | 7.130 | 7.130 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 698 | ASP | -1 | -0.851 | -0.922 | 39.780 | 7.788 | 7.788 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 699 | LEU | 0 | -0.056 | -0.038 | 38.186 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 700 | GLN | 0 | -0.044 | -0.010 | 42.110 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 701 | SER | 0 | -0.043 | -0.019 | 43.750 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 702 | SER | 0 | -0.009 | 0.009 | 45.583 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 703 | ASP | -1 | -1.030 | -1.004 | 46.472 | 6.517 | 6.517 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 712 | ASN | 0 | 0.032 | 0.004 | 43.262 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 713 | GLN | 0 | 0.049 | 0.017 | 35.730 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 714 | TRP | 0 | 0.067 | 0.016 | 36.952 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 715 | THR | 0 | -0.014 | 0.009 | 38.949 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 716 | GLU | -1 | -0.962 | -0.975 | 35.644 | 9.037 | 9.037 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 717 | VAL | 0 | 0.014 | 0.013 | 33.099 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 718 | MET | 0 | -0.023 | -0.016 | 35.119 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 719 | PHE | 0 | 0.022 | 0.030 | 37.620 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 720 | MET | 0 | 0.022 | 0.013 | 32.416 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 721 | ALA | 0 | 0.006 | -0.005 | 33.233 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 722 | THR | 0 | 0.000 | -0.022 | 34.262 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 723 | ARG | 1 | 0.848 | 0.919 | 33.467 | -9.244 | -9.244 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 724 | GLU | -1 | -0.781 | -0.863 | 30.692 | 9.815 | 9.815 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 725 | LEU | 0 | 0.038 | 0.018 | 32.353 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 726 | LEU | 0 | -0.075 | -0.022 | 34.763 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 727 | ARG | 1 | 0.808 | 0.896 | 33.835 | -9.329 | -9.329 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 728 | ILE | 0 | -0.010 | 0.007 | 28.873 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 729 | PRO | 0 | 0.031 | 0.016 | 32.367 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 730 | GLN | 0 | 0.045 | 0.019 | 33.450 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 731 | ALA | 0 | -0.015 | -0.008 | 33.226 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 732 | ALA | 0 | -0.029 | -0.001 | 29.473 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 733 | LEU | 0 | -0.025 | -0.003 | 28.776 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 734 | ALA | 0 | 0.024 | 0.025 | 27.117 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 735 | LYS | 1 | 0.935 | 0.958 | 29.231 | -9.828 | -9.828 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 736 | PRO | 0 | 0.017 | 0.008 | 29.763 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 737 | ILE | 0 | -0.039 | -0.027 | 26.330 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 738 | SER | 0 | -0.035 | -0.018 | 30.919 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 739 | ILE | 0 | 0.014 | -0.005 | 33.795 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 740 | PRO | 0 | 0.013 | 0.022 | 35.021 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 741 | THR | 0 | 0.058 | 0.019 | 38.035 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 742 | ASN | 0 | 0.006 | 0.041 | 40.148 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 743 | LEU | 0 | 0.048 | 0.016 | 36.401 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 744 | VAL | 0 | 0.022 | 0.004 | 40.786 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 745 | SER | 0 | -0.042 | -0.031 | 43.896 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 746 | LEU | 0 | 0.041 | 0.035 | 38.335 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 747 | PHE | 0 | 0.028 | -0.023 | 36.693 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 748 | SER | 0 | -0.064 | -0.036 | 42.416 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 749 | ARG | 1 | 0.890 | 0.947 | 44.507 | -7.093 | -7.093 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 750 | TYR | 0 | -0.024 | -0.014 | 41.988 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 751 | VAL | 0 | -0.058 | -0.016 | 42.457 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 752 | ASP | -1 | -0.749 | -0.857 | 45.636 | 6.611 | 6.611 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 753 | ARG | 1 | 0.906 | 0.917 | 47.572 | -6.426 | -6.426 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 754 | GLN | 0 | 0.021 | 0.026 | 48.278 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 755 | LYS | 1 | 0.859 | 0.893 | 43.624 | -6.788 | -6.788 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 756 | LEU | 0 | -0.017 | 0.004 | 43.583 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 757 | ASN | 0 | 0.052 | 0.023 | 44.269 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 758 | LEU | 0 | -0.019 | 0.000 | 41.843 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 759 | LEU | 0 | -0.018 | -0.009 | 38.275 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 760 | GLU | -1 | -0.841 | -0.930 | 39.902 | 7.136 | 7.136 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 761 | THR | 0 | -0.038 | -0.013 | 41.819 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 762 | LYS | 1 | 0.795 | 0.883 | 36.003 | -8.720 | -8.720 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 763 | LEU | 0 | -0.024 | -0.022 | 34.333 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 764 | GLN | 0 | -0.042 | -0.012 | 37.274 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 765 | LEU | 0 | -0.027 | 0.015 | 38.367 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |