![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LZJZ9
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 | 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 | 243 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3140795.612319 |
---|---|
FMO2-HF: Nuclear repulsion | 3042726.244089 |
FMO2-HF: Total energy | -98069.36823 |
FMO2-MP2: Total energy | -98353.453897 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024862/ligand_interaction/ligand_F024862.png)
Ligand Interaction
![ligand interaction](./Kdata/F024862/ligand_interaction/ligand_interaction_F024862.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. |
-294.254 | -298.773 | 31.779 | -14.78 | -12.479 | 0.152 |
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 | -0.789 | -0.878 | 3.777 | 24.389 | 25.730 | -0.004 | -0.504 | -0.834 | 0.002 |
4 | A | 518 | LYS | 1 | 0.895 | 0.934 | 2.430 | -58.182 | -56.121 | 1.523 | -1.379 | -2.205 | 0.007 |
5 | A | 519 | ARG | 1 | 0.863 | 0.902 | 1.722 | -137.766 | -145.777 | 30.261 | -12.894 | -9.355 | 0.143 |
6 | A | 520 | ARG | 1 | 0.916 | 0.945 | 5.649 | -34.904 | -34.814 | -0.001 | -0.003 | -0.085 | 0.000 |
7 | A | 521 | LYS | 1 | 0.899 | 0.935 | 7.362 | -31.753 | -31.753 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 522 | THR | 0 | -0.012 | -0.016 | 7.055 | -2.232 | -2.232 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 523 | LEU | 0 | -0.004 | -0.005 | 9.518 | -2.594 | -2.594 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 524 | VAL | 0 | 0.016 | 0.014 | 11.768 | -2.071 | -2.071 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 525 | ILE | 0 | 0.006 | 0.008 | 12.375 | -1.723 | -1.723 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 526 | ILE | 0 | -0.009 | 0.012 | 11.940 | -1.425 | -1.425 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 527 | GLU | -1 | -0.780 | -0.879 | 15.311 | 16.098 | 16.098 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 528 | LYS | 1 | 0.920 | 0.961 | 16.472 | -17.134 | -17.134 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 529 | THR | 0 | -0.011 | -0.013 | 17.385 | -0.910 | -0.910 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 530 | TYR | 0 | 0.034 | 0.008 | 19.470 | -0.689 | -0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 531 | SER | 0 | -0.004 | -0.002 | 21.294 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 532 | LEU | 0 | -0.015 | 0.002 | 22.004 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 533 | LEU | 0 | 0.017 | -0.004 | 22.610 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 534 | LEU | 0 | -0.025 | -0.011 | 25.145 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 535 | ASP | -1 | -0.841 | -0.877 | 27.543 | 9.792 | 9.792 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 536 | VAL | 0 | 0.041 | 0.006 | 27.677 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 537 | GLU | -1 | -0.825 | -0.892 | 27.304 | 11.431 | 11.431 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 538 | ASP | -1 | -0.800 | -0.863 | 30.879 | 8.810 | 8.810 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 539 | TYR | 0 | 0.008 | 0.011 | 33.043 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 540 | GLU | -1 | -0.794 | -0.899 | 34.768 | 8.701 | 8.701 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 541 | ARG | 1 | 0.807 | 0.881 | 36.091 | -8.886 | -8.886 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 542 | ARG | 1 | 0.765 | 0.839 | 32.715 | -9.658 | -9.658 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 543 | TYR | 0 | 0.030 | 0.025 | 39.119 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 544 | LEU | 0 | -0.014 | -0.004 | 40.913 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 545 | LEU | 0 | -0.056 | -0.022 | 41.835 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 546 | SER | 0 | -0.002 | 0.018 | 42.697 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 547 | LEU | 0 | 0.017 | -0.003 | 44.833 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 548 | GLU | -1 | -0.963 | -0.988 | 46.314 | 6.692 | 6.692 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 549 | GLU | -1 | -0.866 | -0.943 | 46.592 | 6.693 | 6.693 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 550 | GLU | -1 | -0.861 | -0.927 | 42.659 | 7.487 | 7.487 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 551 | ARG | 1 | 0.770 | 0.897 | 41.873 | -6.871 | -6.871 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 552 | PRO | 0 | 0.032 | 0.000 | 41.240 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 553 | ALA | 0 | 0.025 | 0.015 | 39.771 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 554 | LEU | 0 | 0.012 | 0.007 | 36.745 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 555 | MET | 0 | -0.022 | -0.014 | 36.279 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 556 | ASP | -1 | -0.824 | -0.916 | 35.288 | 9.140 | 9.140 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 557 | ASP | -1 | -0.808 | -0.891 | 33.009 | 9.942 | 9.942 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 558 | ARG | 1 | 0.851 | 0.925 | 31.613 | -9.089 | -9.089 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 559 | LYS | 1 | 0.882 | 0.942 | 30.469 | -8.503 | -8.503 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 560 | HIS | 0 | 0.010 | 0.009 | 29.517 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 561 | LYS | 1 | 0.780 | 0.881 | 27.035 | -9.495 | -9.495 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 562 | ILE | 0 | -0.009 | -0.007 | 25.704 | 0.640 | 0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 563 | CYS | 0 | -0.065 | -0.034 | 25.106 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 564 | SER | 0 | -0.007 | -0.010 | 23.252 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 565 | MET | 0 | -0.047 | -0.005 | 21.243 | 0.908 | 0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 566 | TYR | 0 | -0.040 | -0.035 | 20.159 | 0.827 | 0.827 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 567 | ASP | -1 | -0.808 | -0.916 | 19.645 | 14.758 | 14.758 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 568 | ASN | 0 | -0.054 | -0.036 | 16.989 | 0.938 | 0.938 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 569 | LEU | 0 | -0.040 | -0.026 | 15.444 | 1.598 | 1.598 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 570 | ARG | 1 | 0.772 | 0.822 | 15.070 | -15.052 | -15.052 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 571 | GLY | 0 | -0.024 | 0.002 | 14.080 | 0.787 | 0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 572 | LYS | 1 | 0.740 | 0.848 | 15.091 | -13.101 | -13.101 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 573 | LEU | 0 | 0.044 | 0.022 | 18.057 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 574 | PRO | 0 | -0.030 | -0.025 | 20.304 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 575 | GLY | 0 | 0.037 | 0.017 | 19.870 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 576 | GLN | 0 | -0.078 | -0.012 | 15.300 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 577 | GLU | -1 | -0.826 | -0.888 | 18.268 | 13.043 | 13.043 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 578 | ARG | 1 | 0.874 | 0.900 | 16.963 | -16.155 | -16.155 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 579 | PRO | 0 | 0.016 | 0.024 | 15.805 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 580 | SER | 0 | 0.027 | 0.010 | 11.329 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 581 | ASP | -1 | -0.678 | -0.814 | 12.980 | 18.801 | 18.801 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 582 | ASP | -1 | -0.813 | -0.882 | 7.285 | 40.178 | 40.178 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 583 | HIS | 0 | -0.021 | 0.013 | 9.358 | 3.265 | 3.265 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 584 | PHE | 0 | 0.061 | 0.025 | 10.594 | 1.067 | 1.067 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 585 | VAL | 0 | 0.007 | 0.006 | 9.301 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 586 | GLN | 0 | -0.008 | -0.034 | 5.243 | 5.739 | 5.739 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 587 | ILE | 0 | 0.027 | 0.021 | 8.043 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 588 | MET | 0 | -0.040 | -0.007 | 11.080 | -1.110 | -1.110 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 589 | CYS | 0 | -0.045 | -0.011 | 8.011 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 590 | ILE | 0 | -0.021 | 0.006 | 7.885 | 1.142 | 1.142 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 591 | ARG | 1 | 0.895 | 0.939 | 11.418 | -20.356 | -20.356 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 592 | LYS | 1 | 0.843 | 0.897 | 15.042 | -17.663 | -17.663 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 593 | GLY | 0 | 0.051 | 0.030 | 13.780 | -0.998 | -0.998 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 594 | LYS | 1 | 0.786 | 0.868 | 13.111 | -23.633 | -23.633 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 595 | ARG | 1 | 0.944 | 0.967 | 16.307 | -16.129 | -16.129 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 596 | MET | 0 | -0.031 | 0.010 | 16.578 | -0.890 | -0.890 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 597 | VAL | 0 | 0.021 | 0.003 | 16.552 | -0.705 | -0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 598 | ALA | 0 | -0.014 | -0.007 | 19.551 | -0.676 | -0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 599 | ARG | 1 | 0.831 | 0.873 | 22.538 | -13.082 | -13.082 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 600 | ILE | 0 | 0.022 | 0.006 | 19.819 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 601 | LEU | 0 | -0.018 | -0.011 | 22.044 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 602 | PRO | 0 | -0.028 | -0.011 | 24.866 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 603 | PHE | 0 | -0.014 | -0.003 | 27.009 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 604 | LEU | 0 | -0.073 | -0.023 | 22.819 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 605 | SER | 0 | 0.029 | -0.002 | 27.483 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 606 | THR | 0 | 0.036 | -0.007 | 28.478 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 607 | GLU | -1 | -0.883 | -0.929 | 28.001 | 10.974 | 10.974 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 608 | GLN | 0 | 0.025 | 0.029 | 24.884 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 609 | ALA | 0 | 0.023 | 0.007 | 23.946 | 0.698 | 0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 610 | ALA | 0 | 0.034 | 0.017 | 24.657 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 611 | ASP | -1 | -0.731 | -0.810 | 21.720 | 15.014 | 15.014 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 612 | ILE | 0 | 0.008 | 0.023 | 18.968 | 0.856 | 0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 613 | LEU | 0 | -0.003 | 0.019 | 20.219 | 0.795 | 0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 614 | MET | 0 | 0.008 | 0.000 | 21.971 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 615 | THR | 0 | -0.046 | -0.043 | 16.559 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 616 | THR | 0 | -0.021 | -0.021 | 17.535 | 1.295 | 1.295 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 617 | ALA | 0 | -0.020 | -0.018 | 18.372 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 618 | ARG | 1 | 0.845 | 0.906 | 17.827 | -16.199 | -16.199 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 619 | ASN | 0 | -0.071 | -0.045 | 14.010 | 1.149 | 1.149 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 620 | LEU | 0 | 0.020 | 0.021 | 15.064 | 1.314 | 1.314 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 621 | PRO | 0 | 0.042 | 0.018 | 16.788 | 0.583 | 0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 622 | PHE | 0 | -0.041 | -0.022 | 7.088 | 1.227 | 1.227 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 623 | LEU | 0 | 0.009 | -0.003 | 11.825 | 1.548 | 1.548 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 624 | ILE | 0 | 0.013 | 0.007 | 13.723 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 625 | LYS | 1 | 0.950 | 0.977 | 11.709 | -25.058 | -25.058 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 626 | LYS | 1 | 0.830 | 0.918 | 5.868 | -43.323 | -43.323 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 627 | ASP | -1 | -0.738 | -0.865 | 11.872 | 18.617 | 18.617 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 628 | ALA | 0 | 0.029 | 0.024 | 15.279 | -1.032 | -1.032 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 629 | GLN | 0 | -0.028 | -0.006 | 12.370 | 0.594 | 0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 630 | ASP | -1 | -0.872 | -0.921 | 14.214 | 21.736 | 21.736 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 631 | GLU | -1 | -0.865 | -0.909 | 17.363 | 13.128 | 13.128 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 632 | VAL | 0 | -0.032 | -0.033 | 17.057 | -0.855 | -0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 633 | LEU | 0 | 0.018 | 0.015 | 16.395 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 634 | PRO | 0 | -0.003 | -0.013 | 19.634 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 635 | CYS | 0 | -0.083 | -0.024 | 21.082 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 636 | LEU | 0 | 0.055 | 0.018 | 18.531 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 637 | LEU | 0 | -0.041 | -0.012 | 23.211 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 638 | SER | 0 | 0.006 | 0.015 | 26.252 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 639 | PRO | 0 | 0.046 | 0.024 | 25.135 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 640 | PHE | 0 | 0.020 | -0.006 | 21.081 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 641 | SER | 0 | 0.007 | -0.009 | 27.169 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 642 | LEU | 0 | -0.019 | -0.001 | 30.564 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 643 | LEU | 0 | -0.001 | 0.005 | 26.971 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 644 | LEU | 0 | -0.006 | -0.009 | 29.100 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 645 | TYR | 0 | -0.051 | -0.043 | 32.271 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 646 | HIS | 0 | -0.020 | 0.003 | 33.354 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 647 | LEU | 0 | -0.049 | -0.018 | 29.434 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 648 | PRO | 0 | 0.051 | 0.025 | 34.047 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 649 | SER | 0 | 0.086 | 0.030 | 35.057 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 650 | VAL | 0 | 0.030 | 0.038 | 33.943 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 651 | SER | 0 | 0.030 | 0.030 | 31.033 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 652 | ILE | 0 | 0.023 | 0.019 | 30.559 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 653 | THR | 0 | -0.015 | -0.025 | 31.409 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 654 | SER | 0 | -0.016 | -0.019 | 29.189 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 655 | LEU | 0 | -0.008 | -0.009 | 25.681 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 656 | LEU | 0 | -0.012 | 0.001 | 26.850 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 657 | ARG | 1 | 0.871 | 0.914 | 28.287 | -9.934 | -9.934 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 658 | GLN | 0 | -0.014 | -0.004 | 21.940 | 0.832 | 0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 659 | LEU | 0 | -0.009 | 0.002 | 23.100 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 660 | MET | 0 | -0.044 | -0.027 | 24.287 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 661 | ASN | 0 | -0.073 | -0.043 | 21.266 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 662 | LEU | 0 | 0.018 | 0.017 | 25.014 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 663 | PRO | 0 | 0.006 | 0.012 | 27.911 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 664 | GLN | 0 | 0.044 | 0.003 | 25.219 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 665 | SER | 0 | -0.010 | 0.001 | 29.351 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 666 | ALA | 0 | -0.029 | -0.015 | 32.240 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 667 | ALA | 0 | 0.009 | 0.015 | 33.968 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 668 | THR | 0 | 0.021 | 0.005 | 33.808 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 669 | PRO | 0 | 0.011 | 0.009 | 30.720 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 670 | ALA | 0 | 0.063 | 0.044 | 33.442 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 671 | LEU | 0 | 0.002 | 0.003 | 31.637 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 672 | SER | 0 | 0.025 | -0.017 | 29.328 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 673 | ASN | 0 | -0.013 | -0.002 | 24.935 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 674 | PRO | 0 | 0.062 | 0.022 | 21.461 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 675 | HIS | 0 | -0.013 | 0.022 | 19.739 | 0.687 | 0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 676 | LEU | 0 | 0.035 | 0.008 | 21.920 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 677 | THR | 0 | -0.020 | -0.019 | 24.446 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 678 | ALA | 0 | -0.001 | -0.013 | 19.992 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 679 | VAL | 0 | -0.030 | -0.010 | 21.984 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 680 | LEU | 0 | 0.010 | -0.002 | 23.502 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 681 | GLN | 0 | -0.038 | -0.008 | 24.036 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 682 | ASN | 0 | 0.002 | 0.005 | 20.566 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 683 | LYS | 1 | 0.898 | 0.925 | 23.760 | -13.368 | -13.368 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 684 | PHE | 0 | 0.010 | 0.017 | 20.799 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 685 | GLY | 0 | 0.011 | 0.000 | 23.084 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 686 | LEU | 0 | 0.051 | 0.028 | 23.839 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 687 | SER | 0 | 0.001 | -0.018 | 27.266 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 688 | LEU | 0 | -0.002 | -0.002 | 23.391 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 689 | LEU | 0 | 0.027 | 0.005 | 27.117 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 690 | LEU | 0 | -0.018 | -0.007 | 28.974 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 691 | ILE | 0 | 0.028 | 0.013 | 28.291 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 692 | LEU | 0 | -0.019 | -0.006 | 27.157 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 693 | LEU | 0 | -0.020 | -0.015 | 31.642 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 694 | SER | 0 | -0.050 | -0.040 | 34.482 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 695 | ARG | 1 | 0.935 | 0.966 | 34.255 | -8.855 | -8.855 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 696 | GLY | 0 | -0.008 | -0.018 | 35.802 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 697 | GLU | -1 | -0.772 | -0.865 | 37.277 | 7.209 | 7.209 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 698 | ASP | -1 | -0.824 | -0.880 | 38.995 | 7.946 | 7.946 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 699 | LEU | 0 | -0.047 | -0.013 | 37.664 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 700 | GLN | 0 | -0.024 | -0.021 | 41.223 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 701 | SER | 0 | -0.082 | -0.056 | 42.972 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 702 | SER | 0 | -0.007 | 0.000 | 44.579 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 703 | ASP | -1 | -1.041 | -1.010 | 45.313 | 6.672 | 6.672 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 712 | ASN | 0 | 0.027 | 0.010 | 42.715 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 713 | GLN | 0 | 0.038 | 0.006 | 35.023 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 714 | TRP | 0 | 0.049 | 0.015 | 36.568 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 715 | THR | 0 | 0.011 | 0.011 | 38.323 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 716 | GLU | -1 | -0.889 | -0.920 | 34.554 | 9.409 | 9.409 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 717 | VAL | 0 | 0.040 | 0.002 | 32.529 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 718 | MET | 0 | 0.002 | 0.010 | 34.827 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 719 | PHE | 0 | 0.024 | 0.037 | 37.330 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 720 | MET | 0 | -0.009 | 0.002 | 32.394 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 721 | ALA | 0 | 0.003 | -0.008 | 33.033 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 722 | THR | 0 | -0.008 | -0.021 | 34.043 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 723 | ARG | 1 | 0.825 | 0.910 | 33.406 | -9.329 | -9.329 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 724 | GLU | -1 | -0.758 | -0.846 | 30.673 | 9.861 | 9.861 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 725 | LEU | 0 | 0.000 | 0.009 | 32.254 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 726 | LEU | 0 | 0.008 | 0.004 | 34.514 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 727 | ARG | 1 | 0.769 | 0.881 | 33.788 | -9.385 | -9.385 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 728 | ILE | 0 | -0.005 | 0.012 | 29.013 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 729 | PRO | 0 | 0.030 | 0.019 | 32.186 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 730 | GLN | 0 | 0.042 | -0.007 | 33.161 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 731 | ALA | 0 | -0.020 | -0.007 | 33.234 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 732 | ALA | 0 | -0.043 | -0.009 | 29.175 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 733 | LEU | 0 | 0.002 | 0.001 | 28.410 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 734 | ALA | 0 | 0.003 | 0.018 | 26.635 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 735 | LYS | 1 | 0.925 | 0.952 | 28.766 | -9.979 | -9.979 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 736 | PRO | 0 | 0.025 | 0.014 | 29.445 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 737 | ILE | 0 | -0.038 | -0.023 | 25.671 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 738 | SER | 0 | -0.030 | -0.018 | 30.308 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 739 | ILE | 0 | 0.026 | 0.003 | 33.221 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 740 | PRO | 0 | -0.003 | 0.007 | 34.460 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 741 | THR | 0 | 0.047 | 0.016 | 37.472 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 742 | ASN | 0 | 0.015 | 0.035 | 39.241 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 743 | LEU | 0 | 0.033 | 0.012 | 35.714 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 744 | VAL | 0 | 0.016 | 0.012 | 40.141 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 745 | SER | 0 | -0.040 | -0.028 | 43.450 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 746 | LEU | 0 | 0.020 | 0.027 | 37.677 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 747 | PHE | 0 | 0.021 | -0.024 | 36.267 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 748 | SER | 0 | -0.049 | -0.037 | 42.090 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 749 | ARG | 1 | 0.891 | 0.948 | 44.065 | -7.160 | -7.160 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 750 | TYR | 0 | -0.028 | -0.020 | 41.647 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 751 | VAL | 0 | -0.055 | -0.018 | 42.140 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 752 | ASP | -1 | -0.761 | -0.867 | 45.126 | 6.681 | 6.681 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 753 | ARG | 1 | 0.861 | 0.882 | 47.112 | -6.577 | -6.577 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 754 | GLN | 0 | 0.042 | 0.039 | 48.121 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 755 | LYS | 1 | 0.844 | 0.888 | 43.414 | -6.814 | -6.814 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 756 | LEU | 0 | -0.009 | 0.008 | 43.253 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 757 | ASN | 0 | 0.055 | 0.026 | 43.825 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 758 | LEU | 0 | -0.016 | 0.007 | 41.345 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 759 | LEU | 0 | -0.014 | -0.001 | 37.904 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 760 | GLU | -1 | -0.782 | -0.881 | 39.577 | 7.194 | 7.194 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 761 | THR | 0 | -0.021 | -0.018 | 41.281 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 762 | LYS | 1 | 0.750 | 0.861 | 36.263 | -8.749 | -8.749 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 763 | LEU | 0 | -0.016 | -0.010 | 33.814 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 764 | GLN | 0 | -0.044 | -0.014 | 36.958 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 765 | LEU | 0 | -0.035 | 0.004 | 37.995 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |