![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G6691
Calculation Name: 5KOU-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5KOU
Chain ID: A
UniProt ID: Q82446
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 | 216 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2708274.999786 |
---|---|
FMO2-HF: Nuclear repulsion | 2620938.419669 |
FMO2-HF: Total energy | -87336.580117 |
FMO2-MP2: Total energy | -87589.913879 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F025547/ligand_interaction/ligand_F025547.png)
Ligand Interaction
![ligand interaction](./Kdata/F025547/ligand_interaction/ligand_interaction_F025547.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:429:GLY)
Summations of interaction energy for
fragment #1(A:429: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. |
-1.042 | 3.116 | 2.487 | -2.917 | -3.729 | -0.016 |
Interaction energy analysis for fragmet #1(A:429: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 | 431 | LEU | 0 | 0.009 | 0.001 | 3.852 | 0.479 | 1.904 | -0.008 | -0.683 | -0.734 | 0.003 |
4 | A | 432 | ARG | 1 | 0.796 | 0.888 | 6.363 | 0.974 | 0.974 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 433 | VAL | 0 | -0.017 | -0.009 | 10.074 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 434 | LEU | 0 | -0.014 | 0.007 | 11.943 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 435 | LEU | 0 | -0.020 | -0.014 | 14.420 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 436 | THR | 0 | 0.046 | 0.029 | 17.834 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 437 | VAL | 0 | 0.028 | 0.009 | 21.404 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 438 | GLY | 0 | 0.042 | 0.008 | 23.622 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 439 | SER | 0 | -0.024 | -0.012 | 25.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 440 | ILE | 0 | 0.034 | 0.015 | 27.979 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 441 | MET | 0 | -0.053 | 0.004 | 24.900 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 442 | SER | 0 | 0.075 | 0.040 | 29.325 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 443 | PRO | 0 | -0.023 | -0.012 | 31.204 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 444 | ASN | 0 | -0.023 | -0.002 | 28.320 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 445 | SER | 0 | -0.018 | -0.050 | 32.071 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 446 | ALA | 0 | 0.029 | -0.002 | 33.003 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 447 | ASP | -1 | -0.813 | -0.856 | 33.921 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 448 | ARG | 1 | 0.804 | 0.904 | 35.227 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 449 | GLN | 0 | 0.029 | 0.013 | 33.601 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 450 | VAL | 0 | -0.051 | -0.020 | 27.101 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 451 | TRP | 0 | -0.008 | -0.019 | 30.579 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 452 | LEU | 0 | -0.021 | -0.014 | 25.035 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 453 | ASN | 0 | -0.057 | -0.049 | 26.153 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 454 | LYS | 1 | 0.812 | 0.899 | 27.546 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 455 | THR | 0 | 0.016 | 0.005 | 29.013 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 456 | LEU | 0 | -0.032 | -0.016 | 25.472 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 457 | THR | 0 | 0.029 | 0.009 | 28.352 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 458 | ALA | 0 | -0.025 | -0.010 | 30.340 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 459 | PRO | 0 | 0.016 | 0.021 | 32.399 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 460 | GLY | 0 | 0.030 | 0.011 | 34.570 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 461 | THR | 0 | -0.009 | -0.013 | 36.985 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 462 | ASN | 0 | 0.052 | 0.025 | 33.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 463 | SER | 0 | 0.067 | 0.042 | 31.595 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 464 | ASN | 0 | -0.052 | -0.032 | 28.308 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 465 | ASP | -1 | -0.905 | -0.946 | 28.943 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 466 | ASN | 0 | 0.018 | 0.000 | 29.735 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 467 | LEU | 0 | -0.041 | -0.013 | 26.221 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 468 | VAL | 0 | 0.014 | 0.011 | 21.528 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 469 | LYS | 1 | 0.884 | 0.955 | 21.228 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 470 | ILE | 0 | -0.019 | 0.001 | 14.828 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 471 | ALA | 0 | -0.007 | -0.024 | 16.677 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 472 | HIS | 0 | 0.057 | 0.020 | 12.055 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 473 | ASP | -1 | -0.882 | -0.950 | 15.121 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 474 | LEU | 0 | -0.033 | -0.007 | 15.442 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 475 | GLY | 0 | -0.009 | -0.001 | 18.320 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 476 | HIS | 0 | -0.027 | -0.005 | 16.544 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 477 | TYR | 0 | 0.006 | -0.007 | 17.467 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 478 | LEU | 0 | -0.012 | 0.009 | 16.549 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 479 | ILE | 0 | -0.017 | -0.008 | 19.549 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 480 | MET | 0 | 0.003 | 0.027 | 21.213 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 481 | GLN | 0 | 0.023 | 0.032 | 22.143 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 482 | GLY | 0 | 0.066 | 0.029 | 22.637 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 483 | PHE | 0 | -0.015 | -0.039 | 21.897 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 484 | MET | 0 | 0.021 | 0.012 | 21.589 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 485 | HIS | 1 | 0.801 | 0.891 | 21.441 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 486 | ILE | 0 | -0.054 | -0.018 | 18.147 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 487 | LYS | 1 | 0.846 | 0.920 | 21.301 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 488 | THR | 0 | -0.031 | -0.029 | 19.707 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 489 | VAL | 0 | -0.006 | 0.006 | 13.708 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 490 | GLU | -1 | -0.835 | -0.882 | 14.947 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 491 | TRP | 0 | -0.019 | -0.029 | 8.752 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 492 | TYR | 0 | -0.043 | -0.039 | 10.422 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 493 | THR | 0 | -0.004 | -0.031 | 8.219 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 494 | PRO | 0 | 0.017 | 0.004 | 7.084 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 495 | ASP | -1 | -0.849 | -0.884 | 10.014 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 496 | PHE | 0 | -0.019 | -0.020 | 12.433 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 497 | GLN | 0 | 0.004 | 0.008 | 12.275 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 498 | PRO | 0 | 0.008 | -0.004 | 12.429 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 499 | SER | 0 | -0.030 | -0.012 | 8.377 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 500 | ARG | 1 | 0.913 | 0.954 | 9.432 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 501 | ASP | -1 | -0.814 | -0.908 | 9.368 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 502 | PRO | 0 | -0.042 | 0.005 | 6.211 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 503 | THR | 0 | 0.003 | -0.011 | 8.100 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 504 | PRO | 0 | -0.041 | -0.021 | 8.944 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 505 | ILE | 0 | -0.009 | 0.001 | 6.172 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 506 | ALA | 0 | 0.022 | 0.002 | 7.963 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 507 | GLY | 0 | 0.041 | 0.026 | 9.895 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 508 | MET | 0 | -0.053 | -0.004 | 9.819 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 509 | SER | 0 | -0.044 | -0.033 | 12.612 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 510 | VAL | 0 | 0.022 | 0.012 | 15.726 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 511 | MET | 0 | -0.019 | 0.006 | 18.386 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 512 | VAL | 0 | 0.026 | 0.008 | 21.613 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 513 | ASN | 0 | -0.019 | -0.024 | 25.290 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 514 | ILE | 0 | -0.005 | 0.004 | 25.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 515 | THR | 0 | -0.021 | -0.007 | 24.814 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 516 | LYS | 1 | 0.877 | 0.919 | 15.166 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 517 | LYS | 1 | 0.825 | 0.925 | 21.388 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 518 | ALA | 0 | 0.001 | 0.002 | 18.338 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 519 | ASP | -1 | -0.769 | -0.880 | 14.038 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 520 | VAL | 0 | -0.025 | -0.024 | 10.577 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 521 | TYR | 0 | 0.023 | 0.005 | 9.542 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 522 | PHE | 0 | 0.016 | 0.021 | 7.594 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 523 | MET | 0 | -0.041 | -0.005 | 7.328 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 524 | LYS | 1 | 0.845 | 0.922 | 8.042 | 1.424 | 1.424 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 525 | GLN | 0 | 0.013 | -0.011 | 10.568 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 526 | PHE | 0 | -0.022 | 0.001 | 13.414 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 527 | LYS | 1 | 0.824 | 0.907 | 14.330 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 528 | ASN | 0 | -0.002 | 0.005 | 17.673 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 529 | SER | 0 | 0.015 | -0.004 | 21.090 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 530 | TYR | 0 | 0.017 | 0.012 | 24.054 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 531 | THR | 0 | 0.047 | 0.015 | 27.852 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 532 | ASN | 0 | 0.010 | -0.001 | 31.159 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 533 | ASN | 0 | 0.025 | 0.017 | 28.308 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 534 | ARG | 1 | 0.945 | 0.981 | 27.469 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 535 | HIS | 1 | 0.838 | 0.894 | 22.191 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 536 | GLN | 0 | -0.005 | -0.008 | 22.323 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 537 | ILE | 0 | -0.011 | -0.003 | 17.165 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 538 | THR | 0 | -0.010 | -0.023 | 18.234 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 539 | SER | 0 | -0.001 | 0.004 | 15.040 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 540 | ILE | 0 | -0.039 | -0.015 | 12.965 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 541 | PHE | 0 | 0.032 | -0.002 | 12.086 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 542 | LEU | 0 | 0.022 | 0.031 | 12.197 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 543 | ILE | 0 | -0.022 | -0.025 | 12.903 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 544 | LYS | 1 | 0.910 | 0.966 | 15.157 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 545 | PRO | 0 | -0.032 | -0.014 | 18.002 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 546 | LEU | 0 | 0.001 | 0.007 | 18.446 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 547 | ALA | 0 | 0.017 | -0.003 | 22.071 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 548 | ASP | -1 | -0.819 | -0.894 | 25.409 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 549 | PHE | 0 | -0.056 | -0.037 | 22.824 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 550 | LYS | 1 | 0.951 | 0.976 | 28.411 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 551 | VAL | 0 | 0.020 | 0.019 | 27.414 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 552 | GLN | 0 | -0.027 | -0.011 | 30.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 553 | CYS | 0 | -0.012 | -0.011 | 29.045 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 554 | TYR | 0 | 0.050 | 0.013 | 31.644 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 555 | MET | 0 | -0.029 | 0.007 | 28.912 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 556 | SER | 0 | 0.010 | -0.028 | 31.741 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 557 | TYR | 0 | 0.030 | 0.027 | 31.467 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 558 | PHE | 0 | 0.034 | 0.015 | 26.368 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 559 | LYS | 1 | 0.815 | 0.892 | 32.170 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 560 | ARG | 1 | 0.933 | 0.961 | 34.012 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 561 | GLU | -1 | -0.793 | -0.855 | 37.174 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 562 | SER | 0 | 0.016 | 0.004 | 40.315 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 563 | HIS | 0 | -0.068 | -0.051 | 41.918 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 564 | ASP | -1 | -0.895 | -0.926 | 44.803 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 565 | ASN | 0 | -0.064 | -0.056 | 45.380 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 566 | ASP | -1 | -0.905 | -0.942 | 43.298 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 567 | GLY | 0 | 0.021 | 0.025 | 42.004 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 568 | VAL | 0 | -0.051 | -0.044 | 36.199 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 569 | ALA | 0 | 0.058 | 0.042 | 38.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 570 | ASN | 0 | -0.032 | -0.033 | 35.058 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 571 | LEU | 0 | -0.035 | -0.001 | 29.320 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 572 | THR | 0 | -0.013 | -0.008 | 32.575 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 573 | VAL | 0 | 0.039 | 0.012 | 29.674 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 574 | ARG | 1 | 0.806 | 0.910 | 33.003 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 575 | SER | 0 | 0.017 | -0.012 | 35.484 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 576 | MET | 0 | -0.014 | 0.011 | 37.295 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 577 | THR | 0 | 0.000 | 0.001 | 34.520 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 578 | SER | 0 | 0.010 | -0.014 | 35.944 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 579 | PRO | 0 | -0.029 | 0.008 | 35.553 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 580 | GLU | -1 | -0.842 | -0.924 | 33.473 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 581 | THR | 0 | -0.074 | -0.045 | 32.938 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 582 | ILE | 0 | 0.022 | 0.029 | 26.353 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 583 | ARG | 1 | 0.892 | 0.921 | 29.069 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 584 | PHE | 0 | 0.006 | 0.011 | 22.543 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 585 | GLN | 0 | 0.014 | 0.001 | 25.942 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 586 | VAL | 0 | 0.004 | -0.010 | 24.240 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 587 | GLY | 0 | -0.023 | -0.004 | 21.367 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 588 | GLU | -1 | -0.852 | -0.920 | 20.806 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 589 | TRP | 0 | 0.069 | 0.036 | 13.025 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 590 | TYR | 0 | 0.031 | -0.010 | 18.224 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 591 | LEU | 0 | 0.017 | 0.030 | 15.866 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 592 | LEU | 0 | -0.050 | -0.028 | 17.046 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 593 | THR | 0 | 0.017 | 0.002 | 17.186 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 594 | SER | 0 | -0.031 | -0.037 | 18.621 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 595 | THR | 0 | 0.029 | 0.000 | 19.238 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 596 | THR | 0 | -0.018 | -0.011 | 21.063 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 597 | LEU | 0 | -0.015 | -0.001 | 22.547 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 598 | LYS | 1 | 0.867 | 0.909 | 22.641 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 599 | GLU | -1 | -0.845 | -0.931 | 25.060 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 600 | ASN | 0 | -0.027 | -0.017 | 27.306 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 601 | ASN | 0 | 0.019 | 0.003 | 24.501 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 602 | LEU | 0 | -0.010 | 0.003 | 19.023 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 603 | PRO | 0 | 0.007 | -0.002 | 17.688 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 604 | GLU | -1 | -0.885 | -0.931 | 14.100 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 605 | GLY | 0 | 0.039 | 0.020 | 12.200 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 606 | TRP | 0 | 0.005 | 0.008 | 10.035 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 607 | VAL | 0 | -0.035 | -0.014 | 12.731 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 608 | TRP | 0 | 0.061 | 0.024 | 12.758 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 609 | ASP | -1 | -0.820 | -0.894 | 18.264 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 610 | ARG | 1 | 0.895 | 0.961 | 21.354 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 611 | VAL | 0 | -0.022 | -0.013 | 23.491 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 612 | GLU | -1 | -0.831 | -0.916 | 25.545 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 613 | LEU | 0 | 0.019 | 0.003 | 25.824 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 614 | LYS | 1 | 0.821 | 0.927 | 28.296 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 615 | SER | 0 | 0.069 | 0.023 | 31.237 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 616 | ASP | -1 | -0.864 | -0.887 | 34.758 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 617 | THR | 0 | -0.031 | -0.018 | 31.175 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 618 | PRO | 0 | -0.053 | -0.033 | 31.753 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 619 | TYR | 0 | 0.019 | 0.015 | 25.697 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 620 | TYR | 0 | -0.029 | -0.014 | 25.683 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 621 | ALA | 0 | 0.060 | 0.032 | 25.353 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 622 | ASP | -1 | -0.776 | -0.837 | 20.856 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 623 | GLN | 0 | 0.067 | 0.015 | 17.867 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 624 | ALA | 0 | 0.012 | 0.011 | 17.681 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 625 | LEU | 0 | -0.006 | -0.018 | 19.758 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 626 | THR | 0 | -0.043 | -0.012 | 22.426 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 627 | TYR | 0 | -0.025 | -0.003 | 19.715 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 628 | PHE | 0 | -0.042 | -0.034 | 20.940 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 629 | ILE | 0 | 0.030 | 0.017 | 26.173 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 630 | THR | 0 | 0.038 | 0.003 | 29.787 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 631 | PRO | 0 | -0.048 | -0.016 | 28.334 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 632 | PRO | 0 | 0.006 | 0.025 | 24.655 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 633 | PRO | 0 | 0.026 | 0.002 | 27.756 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 634 | VAL | 0 | 0.000 | 0.007 | 27.388 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 635 | ASP | -1 | -0.834 | -0.919 | 25.811 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 636 | SER | 0 | -0.063 | -0.019 | 25.862 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 637 | GLN | 0 | -0.027 | -0.040 | 20.485 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 638 | ILE | 0 | -0.014 | 0.000 | 18.057 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 639 | LEU | 0 | 0.005 | 0.013 | 14.533 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 640 | PHE | 0 | -0.047 | -0.030 | 12.991 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 641 | GLU | -1 | -0.806 | -0.910 | 9.016 | -1.186 | -1.186 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 642 | GLY | 0 | -0.041 | -0.045 | 7.824 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 643 | ASN | 0 | -0.032 | 0.001 | 2.265 | -5.384 | -4.940 | 2.311 | -1.283 | -1.473 | -0.014 |
216 | A | 644 | THR | 0 | -0.020 | -0.017 | 2.766 | 2.088 | 4.377 | 0.184 | -0.951 | -1.522 | -0.005 |