![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JL3L9
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 | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 243 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3124427.281972 |
---|---|
FMO2-HF: Nuclear repulsion | 3026360.421207 |
FMO2-HF: Total energy | -98066.860765 |
FMO2-MP2: Total energy | -98350.978495 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024864/ligand_interaction/ligand_F024864.png)
Ligand Interaction
![ligand interaction](./Kdata/F024864/ligand_interaction/ligand_interaction_F024864.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. |
-197.377 | -194.205 | 2.071 | -1.762 | -3.482 | 0.006 |
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 | -0.887 | -0.971 | 3.168 | 22.693 | 24.479 | 0.048 | -0.692 | -1.143 | 0.003 |
4 | A | 518 | LYS | 1 | 0.880 | 0.956 | 2.427 | -52.992 | -51.927 | 2.021 | -1.029 | -2.057 | 0.003 |
5 | A | 519 | ARG | 1 | 0.999 | 0.988 | 4.208 | -52.104 | -51.783 | 0.002 | -0.041 | -0.282 | 0.000 |
6 | A | 520 | ARG | 1 | 0.957 | 1.001 | 6.333 | -32.346 | -32.346 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 521 | LYS | 1 | 0.978 | 0.987 | 6.839 | -30.145 | -30.145 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 522 | THR | 0 | 0.019 | 0.013 | 7.503 | -1.992 | -1.992 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 523 | LEU | 0 | 0.008 | -0.008 | 9.978 | -1.926 | -1.926 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 524 | VAL | 0 | 0.020 | 0.021 | 12.345 | -1.609 | -1.609 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 525 | ILE | 0 | 0.020 | 0.010 | 12.643 | -1.482 | -1.482 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 526 | ILE | 0 | -0.015 | -0.006 | 12.794 | -1.167 | -1.167 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 527 | GLU | -1 | -0.896 | -0.951 | 16.039 | 14.932 | 14.932 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 528 | LYS | 1 | 0.898 | 0.950 | 16.796 | -15.994 | -15.994 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 529 | THR | 0 | -0.007 | -0.017 | 17.777 | -0.777 | -0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 530 | TYR | 0 | 0.011 | -0.012 | 20.057 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 531 | SER | 0 | -0.027 | -0.009 | 21.927 | -0.698 | -0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 532 | LEU | 0 | 0.021 | 0.016 | 22.332 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 533 | LEU | 0 | 0.016 | 0.001 | 23.788 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 534 | LEU | 0 | -0.043 | -0.023 | 25.826 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 535 | ASP | -1 | -0.843 | -0.912 | 28.094 | 9.393 | 9.393 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 536 | VAL | 0 | 0.020 | -0.006 | 27.573 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 537 | GLU | -1 | -0.899 | -0.956 | 28.287 | 10.535 | 10.535 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 538 | ASP | -1 | -0.833 | -0.916 | 31.660 | 8.488 | 8.488 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 539 | TYR | 0 | -0.028 | -0.010 | 33.898 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 540 | GLU | -1 | -0.875 | -0.957 | 35.755 | 8.279 | 8.279 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 541 | ARG | 1 | 0.882 | 0.951 | 37.737 | -8.263 | -8.263 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 542 | ARG | 1 | 0.779 | 0.882 | 33.193 | -9.174 | -9.174 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 543 | TYR | 0 | 0.082 | 0.055 | 39.762 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 544 | LEU | 0 | -0.021 | -0.012 | 41.545 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 545 | LEU | 0 | -0.090 | -0.027 | 42.474 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 546 | SER | 0 | -0.005 | 0.008 | 43.403 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 547 | LEU | 0 | 0.016 | -0.003 | 45.559 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 548 | GLU | -1 | -0.957 | -0.991 | 46.723 | 6.507 | 6.507 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 549 | GLU | -1 | -0.851 | -0.934 | 46.781 | 6.632 | 6.632 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 550 | GLU | -1 | -0.912 | -0.959 | 42.959 | 7.251 | 7.251 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 551 | ARG | 1 | 0.817 | 0.930 | 42.237 | -6.620 | -6.620 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 552 | PRO | 0 | 0.012 | -0.004 | 41.699 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 553 | ALA | 0 | 0.045 | 0.020 | 40.373 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 554 | LEU | 0 | 0.016 | 0.007 | 37.832 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 555 | MET | 0 | -0.065 | -0.036 | 36.734 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 556 | ASP | -1 | -0.914 | -0.958 | 35.762 | 8.784 | 8.784 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 557 | ASP | -1 | -0.889 | -0.943 | 33.103 | 9.495 | 9.495 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 558 | ARG | 1 | 0.941 | 0.979 | 32.170 | -8.707 | -8.707 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 559 | LYS | 1 | 0.968 | 0.972 | 30.934 | -8.427 | -8.427 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 560 | HIS | 0 | 0.010 | 0.012 | 29.700 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 561 | LYS | 1 | 0.908 | 0.976 | 27.336 | -9.416 | -9.416 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 562 | ILE | 0 | -0.025 | -0.004 | 25.973 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 563 | CYS | 0 | -0.046 | -0.026 | 25.382 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 564 | SER | 0 | 0.005 | 0.005 | 23.706 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 565 | MET | 0 | -0.049 | -0.010 | 21.500 | 0.757 | 0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 566 | TYR | 0 | -0.006 | 0.000 | 20.382 | 0.890 | 0.890 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 567 | ASP | -1 | -0.874 | -0.947 | 20.185 | 13.636 | 13.636 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 568 | ASN | 0 | -0.061 | -0.015 | 17.284 | 0.949 | 0.949 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 569 | LEU | 0 | -0.044 | -0.022 | 15.733 | 1.298 | 1.298 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 570 | ARG | 1 | 0.826 | 0.917 | 15.251 | -14.231 | -14.231 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 571 | GLY | 0 | 0.027 | -0.003 | 14.803 | 0.992 | 0.992 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 572 | LYS | 1 | 0.879 | 0.970 | 15.870 | -12.765 | -12.765 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 573 | LEU | 0 | 0.053 | 0.012 | 18.698 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 574 | PRO | 0 | -0.027 | -0.036 | 20.667 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 575 | GLY | 0 | 0.032 | 0.017 | 19.709 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 576 | GLN | 0 | -0.040 | 0.003 | 15.570 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 577 | GLU | -1 | -0.901 | -0.940 | 18.498 | 12.170 | 12.170 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 578 | ARG | 1 | 0.894 | 0.929 | 17.338 | -15.546 | -15.546 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 579 | PRO | 0 | -0.012 | 0.013 | 16.585 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 580 | SER | 0 | 0.012 | -0.006 | 12.230 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 581 | ASP | -1 | -0.802 | -0.922 | 13.771 | 18.290 | 18.290 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 582 | ASP | -1 | -0.815 | -0.901 | 7.803 | 35.485 | 35.485 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 583 | HIS | 0 | -0.022 | 0.002 | 9.927 | 1.915 | 1.915 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 584 | PHE | 0 | 0.032 | 0.004 | 10.924 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 585 | VAL | 0 | 0.006 | 0.009 | 10.253 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 586 | GLN | 0 | -0.015 | -0.037 | 6.159 | 4.363 | 4.363 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 587 | ILE | 0 | 0.030 | 0.015 | 8.862 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 588 | MET | 0 | -0.048 | 0.000 | 11.743 | -1.247 | -1.247 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 589 | CYS | 0 | -0.088 | -0.047 | 9.378 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 590 | ILE | 0 | -0.014 | 0.006 | 9.033 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 591 | ARG | 1 | 0.981 | 1.006 | 12.830 | -17.871 | -17.871 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 592 | LYS | 1 | 0.941 | 0.960 | 16.343 | -15.348 | -15.348 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 593 | GLY | 0 | 0.047 | 0.030 | 14.965 | -0.694 | -0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 594 | LYS | 1 | 0.919 | 0.968 | 14.850 | -20.199 | -20.199 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 595 | ARG | 1 | 0.938 | 0.953 | 17.857 | -15.153 | -15.153 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 596 | MET | 0 | -0.013 | 0.019 | 17.466 | -0.708 | -0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 597 | VAL | 0 | 0.040 | 0.015 | 17.554 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 598 | ALA | 0 | 0.016 | -0.005 | 20.641 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 599 | ARG | 1 | 0.828 | 0.916 | 23.643 | -12.067 | -12.067 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 600 | ILE | 0 | 0.027 | 0.006 | 20.548 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 601 | LEU | 0 | -0.036 | -0.019 | 23.126 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 602 | PRO | 0 | -0.030 | -0.002 | 25.756 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 603 | PHE | 0 | -0.011 | -0.002 | 27.436 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 604 | LEU | 0 | -0.059 | -0.015 | 23.232 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 605 | SER | 0 | 0.035 | 0.022 | 27.950 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 606 | THR | 0 | 0.059 | 0.007 | 29.108 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 607 | GLU | -1 | -0.904 | -0.944 | 28.357 | 10.548 | 10.548 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 608 | GLN | 0 | 0.013 | -0.009 | 25.403 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 609 | ALA | 0 | 0.025 | 0.003 | 24.623 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 610 | ALA | 0 | 0.020 | 0.003 | 25.498 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 611 | ASP | -1 | -0.879 | -0.925 | 21.672 | 14.027 | 14.027 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 612 | ILE | 0 | 0.013 | -0.001 | 19.661 | 0.701 | 0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 613 | LEU | 0 | -0.010 | 0.007 | 20.901 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 614 | MET | 0 | 0.012 | 0.011 | 22.756 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 615 | THR | 0 | -0.060 | -0.037 | 16.825 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 616 | THR | 0 | -0.041 | -0.029 | 18.321 | 1.076 | 1.076 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 617 | ALA | 0 | 0.000 | -0.006 | 19.072 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 618 | ARG | 1 | 0.925 | 0.966 | 18.507 | -15.583 | -15.583 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 619 | ASN | 0 | -0.068 | -0.035 | 14.511 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 620 | LEU | 0 | 0.023 | 0.021 | 15.545 | 1.086 | 1.086 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 621 | PRO | 0 | 0.045 | 0.023 | 16.863 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 622 | PHE | 0 | -0.018 | -0.020 | 7.743 | 1.084 | 1.084 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 623 | LEU | 0 | 0.014 | -0.004 | 12.523 | 1.205 | 1.205 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 624 | ILE | 0 | 0.003 | 0.002 | 14.277 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 625 | LYS | 1 | 0.925 | 0.972 | 10.845 | -25.829 | -25.829 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 626 | LYS | 1 | 0.886 | 0.934 | 6.399 | -36.952 | -36.952 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 627 | ASP | -1 | -0.804 | -0.911 | 12.502 | 16.681 | 16.681 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 628 | ALA | 0 | 0.007 | 0.020 | 15.854 | -0.883 | -0.883 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 629 | GLN | 0 | -0.034 | -0.012 | 12.905 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 630 | ASP | -1 | -0.926 | -0.973 | 15.164 | 19.159 | 19.159 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 631 | GLU | -1 | -0.939 | -0.953 | 18.141 | 12.842 | 12.842 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 632 | VAL | 0 | -0.098 | -0.075 | 18.360 | -0.682 | -0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 633 | LEU | 0 | 0.023 | 0.015 | 17.573 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 634 | PRO | 0 | -0.004 | -0.002 | 21.006 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 635 | CYS | 0 | -0.084 | -0.030 | 22.235 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 636 | LEU | 0 | 0.034 | 0.001 | 19.803 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 637 | LEU | 0 | -0.025 | -0.011 | 24.520 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 638 | SER | 0 | -0.016 | -0.002 | 27.416 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 639 | PRO | 0 | 0.044 | 0.022 | 26.197 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 640 | PHE | 0 | 0.025 | -0.003 | 22.433 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 641 | SER | 0 | -0.023 | -0.008 | 28.418 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 642 | LEU | 0 | 0.032 | 0.016 | 31.857 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 643 | LEU | 0 | 0.005 | 0.014 | 27.891 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 644 | LEU | 0 | 0.024 | -0.002 | 30.019 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 645 | TYR | 0 | -0.041 | -0.013 | 33.214 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 646 | HIS | 0 | -0.024 | 0.000 | 34.120 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 647 | LEU | 0 | -0.081 | -0.032 | 30.319 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 648 | PRO | 0 | 0.050 | 0.017 | 34.779 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 649 | SER | 0 | 0.097 | 0.034 | 36.034 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 650 | VAL | 0 | 0.024 | 0.017 | 34.061 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 651 | SER | 0 | 0.043 | 0.025 | 31.513 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 652 | ILE | 0 | 0.033 | 0.030 | 31.304 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 653 | THR | 0 | 0.006 | -0.005 | 32.158 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 654 | SER | 0 | -0.020 | -0.022 | 29.861 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 655 | LEU | 0 | -0.017 | -0.018 | 26.507 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 656 | LEU | 0 | -0.003 | 0.003 | 27.503 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 657 | ARG | 1 | 0.953 | 0.982 | 28.937 | -10.160 | -10.160 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 658 | GLN | 0 | 0.004 | 0.005 | 22.264 | 0.768 | 0.768 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 659 | LEU | 0 | -0.012 | 0.008 | 23.852 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 660 | MET | 0 | -0.054 | -0.037 | 24.464 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 661 | ASN | 0 | -0.053 | -0.023 | 21.773 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 662 | LEU | 0 | 0.006 | 0.001 | 25.264 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 663 | PRO | 0 | 0.011 | 0.010 | 27.733 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 664 | GLN | 0 | 0.043 | -0.002 | 24.547 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 665 | SER | 0 | -0.032 | -0.015 | 29.289 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 666 | ALA | 0 | -0.014 | -0.004 | 32.013 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 667 | ALA | 0 | 0.017 | 0.023 | 33.720 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 668 | THR | 0 | 0.012 | 0.003 | 33.767 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 669 | PRO | 0 | 0.026 | 0.016 | 30.928 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 670 | ALA | 0 | 0.035 | 0.017 | 33.501 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 671 | LEU | 0 | -0.034 | -0.029 | 31.378 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 672 | SER | 0 | 0.010 | 0.014 | 28.642 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 673 | ASN | 0 | 0.033 | 0.018 | 25.065 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 674 | PRO | 0 | 0.047 | 0.002 | 21.060 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 675 | HIS | 0 | -0.027 | 0.007 | 19.735 | 0.702 | 0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 676 | LEU | 0 | 0.036 | 0.013 | 21.928 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 677 | THR | 0 | 0.007 | 0.004 | 24.654 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 678 | ALA | 0 | -0.031 | -0.022 | 20.210 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 679 | VAL | 0 | -0.031 | 0.000 | 22.329 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 680 | LEU | 0 | 0.020 | 0.007 | 23.986 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 681 | GLN | 0 | -0.021 | 0.001 | 24.383 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 682 | ASN | 0 | 0.009 | 0.008 | 21.436 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 683 | LYS | 1 | 1.012 | 0.994 | 24.271 | -11.667 | -11.667 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 684 | PHE | 0 | 0.029 | 0.020 | 21.918 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 685 | GLY | 0 | 0.026 | 0.007 | 23.621 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 686 | LEU | 0 | 0.035 | 0.025 | 24.563 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 687 | SER | 0 | -0.012 | -0.025 | 27.757 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 688 | LEU | 0 | -0.002 | -0.007 | 24.590 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 689 | LEU | 0 | 0.029 | 0.004 | 28.095 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 690 | LEU | 0 | -0.002 | 0.001 | 29.759 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 691 | ILE | 0 | 0.035 | 0.016 | 29.410 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 692 | LEU | 0 | -0.009 | 0.007 | 28.155 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 693 | LEU | 0 | -0.033 | -0.016 | 32.657 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 694 | SER | 0 | -0.050 | -0.041 | 35.485 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 695 | ARG | 1 | 0.943 | 0.983 | 35.217 | -8.507 | -8.507 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 696 | GLY | 0 | -0.025 | -0.037 | 36.621 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 697 | GLU | -1 | -0.813 | -0.920 | 38.065 | 7.112 | 7.112 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 698 | ASP | -1 | -0.900 | -0.955 | 40.636 | 7.607 | 7.607 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 699 | LEU | 0 | -0.065 | -0.046 | 38.503 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 700 | GLN | 0 | -0.040 | -0.001 | 42.346 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 701 | SER | 0 | -0.068 | -0.040 | 43.962 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 702 | SER | 0 | -0.019 | 0.002 | 46.073 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 703 | ASP | -1 | -0.991 | -0.977 | 46.036 | 6.382 | 6.382 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 712 | ASN | 0 | 0.038 | 0.005 | 43.324 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 713 | GLN | 0 | 0.050 | 0.020 | 35.977 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 714 | TRP | 0 | 0.067 | 0.016 | 36.909 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 715 | THR | 0 | -0.038 | -0.001 | 38.966 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 716 | GLU | -1 | -0.950 | -0.977 | 35.798 | 8.921 | 8.921 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 717 | VAL | 0 | 0.005 | 0.017 | 33.093 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 718 | MET | 0 | -0.020 | -0.013 | 35.105 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 719 | PHE | 0 | 0.023 | 0.018 | 37.550 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 720 | MET | 0 | 0.013 | 0.007 | 32.193 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 721 | ALA | 0 | 0.021 | 0.004 | 33.217 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 722 | THR | 0 | -0.004 | -0.014 | 34.249 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 723 | ARG | 1 | 0.900 | 0.957 | 33.556 | -9.116 | -9.116 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 724 | GLU | -1 | -0.891 | -0.953 | 30.270 | 10.147 | 10.147 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 725 | LEU | 0 | 0.013 | -0.003 | 32.566 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 726 | LEU | 0 | -0.112 | -0.039 | 34.726 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 727 | ARG | 1 | 0.880 | 0.947 | 34.364 | -9.078 | -9.078 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 728 | ILE | 0 | 0.003 | 0.019 | 29.030 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 729 | PRO | 0 | 0.018 | 0.006 | 32.189 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 730 | GLN | 0 | 0.075 | 0.021 | 33.385 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 731 | ALA | 0 | -0.014 | -0.006 | 33.136 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 732 | ALA | 0 | -0.019 | 0.009 | 29.331 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 733 | LEU | 0 | -0.008 | 0.004 | 28.763 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 734 | ALA | 0 | 0.016 | 0.021 | 27.234 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 735 | LYS | 1 | 0.934 | 0.956 | 29.357 | -9.431 | -9.431 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 736 | PRO | 0 | 0.009 | 0.000 | 30.043 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 737 | ILE | 0 | -0.045 | -0.025 | 26.872 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 738 | SER | 0 | -0.037 | -0.018 | 31.312 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 739 | ILE | 0 | 0.016 | -0.004 | 34.134 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 740 | PRO | 0 | -0.009 | 0.012 | 35.318 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 741 | THR | 0 | 0.063 | 0.020 | 38.376 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 742 | ASN | 0 | 0.020 | 0.046 | 40.579 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 743 | LEU | 0 | 0.037 | 0.010 | 36.729 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 744 | VAL | 0 | 0.030 | 0.010 | 41.013 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 745 | SER | 0 | -0.007 | 0.002 | 44.085 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 746 | LEU | 0 | 0.020 | 0.032 | 38.659 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 747 | PHE | 0 | 0.018 | -0.019 | 36.885 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 748 | SER | 0 | -0.068 | -0.041 | 42.516 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 749 | ARG | 1 | 0.889 | 0.953 | 44.589 | -7.066 | -7.066 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 750 | TYR | 0 | -0.035 | -0.019 | 42.026 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 751 | VAL | 0 | -0.057 | -0.008 | 42.543 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 752 | ASP | -1 | -0.762 | -0.890 | 45.617 | 6.605 | 6.605 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 753 | ARG | 1 | 0.976 | 0.967 | 47.570 | -6.234 | -6.234 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 754 | GLN | 0 | 0.015 | 0.007 | 47.775 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 755 | LYS | 1 | 0.913 | 0.948 | 43.470 | -6.831 | -6.831 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 756 | LEU | 0 | -0.021 | 0.009 | 43.579 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 757 | ASN | 0 | 0.050 | 0.014 | 44.334 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 758 | LEU | 0 | -0.041 | -0.006 | 42.007 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 759 | LEU | 0 | -0.025 | -0.012 | 38.365 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 760 | GLU | -1 | -0.888 | -0.966 | 40.001 | 7.093 | 7.093 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 761 | THR | 0 | -0.036 | -0.011 | 41.752 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 762 | LYS | 1 | 0.830 | 0.905 | 36.247 | -8.549 | -8.549 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 763 | LEU | 0 | -0.036 | -0.016 | 34.700 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 764 | GLN | 0 | -0.044 | -0.018 | 37.419 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 765 | LEU | 0 | -0.027 | 0.014 | 38.566 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |