![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 177ZZ
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 | 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 | 216 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2704344.150371 |
---|---|
FMO2-HF: Nuclear repulsion | 2617007.868706 |
FMO2-HF: Total energy | -87336.281664 |
FMO2-MP2: Total energy | -87589.586208 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F025548/ligand_interaction/ligand_F025548.png)
Ligand Interaction
![ligand interaction](./Kdata/F025548/ligand_interaction/ligand_interaction_F025548.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. |
-0.708 | 3.578 | 0.26 | -2.065 | -2.481 | -0.004 |
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 | -0.001 | -0.006 | 3.809 | 0.507 | 2.115 | -0.012 | -0.786 | -0.809 | 0.003 |
4 | A | 432 | ARG | 1 | 0.803 | 0.888 | 6.258 | 1.153 | 1.153 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 433 | VAL | 0 | -0.031 | -0.019 | 9.986 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 434 | LEU | 0 | 0.005 | 0.008 | 12.005 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 435 | LEU | 0 | -0.014 | -0.012 | 14.487 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 436 | THR | 0 | 0.043 | 0.029 | 17.659 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 437 | VAL | 0 | 0.027 | 0.012 | 21.196 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 438 | GLY | 0 | 0.044 | 0.011 | 23.397 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 439 | SER | 0 | -0.015 | -0.003 | 25.333 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 440 | ILE | 0 | 0.029 | 0.018 | 27.644 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 441 | MET | 0 | -0.048 | 0.006 | 25.666 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 442 | SER | 0 | 0.067 | 0.039 | 29.572 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 443 | PRO | 0 | -0.038 | -0.019 | 31.146 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 444 | ASN | 0 | 0.012 | 0.014 | 28.680 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 445 | SER | 0 | 0.014 | -0.030 | 32.479 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 446 | ALA | 0 | 0.020 | 0.001 | 32.765 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 447 | ASP | -1 | -0.845 | -0.882 | 33.764 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 448 | ARG | 1 | 0.838 | 0.914 | 35.367 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 449 | GLN | 0 | 0.003 | 0.005 | 33.902 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 450 | VAL | 0 | -0.026 | -0.002 | 27.345 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 451 | TRP | 0 | -0.029 | -0.031 | 30.820 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 452 | LEU | 0 | -0.030 | -0.022 | 25.242 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 453 | ASN | 0 | -0.060 | -0.050 | 26.528 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 454 | LYS | 1 | 0.845 | 0.929 | 27.653 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 455 | THR | 0 | 0.015 | 0.003 | 29.468 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 456 | LEU | 0 | -0.011 | -0.017 | 25.897 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 457 | THR | 0 | 0.019 | 0.016 | 29.033 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 458 | ALA | 0 | -0.018 | -0.014 | 30.774 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 459 | PRO | 0 | -0.001 | 0.010 | 32.844 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 460 | GLY | 0 | 0.020 | 0.000 | 35.139 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 461 | THR | 0 | -0.002 | -0.002 | 37.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 462 | ASN | 0 | 0.048 | 0.022 | 34.491 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 463 | SER | 0 | 0.072 | 0.043 | 32.456 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 464 | ASN | 0 | -0.017 | -0.020 | 28.843 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 465 | ASP | -1 | -0.902 | -0.941 | 29.667 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 466 | ASN | 0 | -0.009 | -0.007 | 30.317 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 467 | LEU | 0 | -0.027 | 0.000 | 26.615 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 468 | VAL | 0 | 0.013 | 0.006 | 21.762 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 469 | LYS | 1 | 0.885 | 0.946 | 21.801 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 470 | ILE | 0 | -0.010 | 0.008 | 15.260 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 471 | ALA | 0 | -0.004 | -0.027 | 17.499 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 472 | HIS | 0 | 0.070 | 0.020 | 12.573 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 473 | ASP | -1 | -0.933 | -0.963 | 15.802 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 474 | LEU | 0 | 0.011 | 0.004 | 16.227 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 475 | GLY | 0 | -0.025 | -0.015 | 19.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 476 | HIS | 0 | -0.038 | -0.010 | 17.050 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 477 | TYR | 0 | 0.040 | 0.012 | 18.261 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 478 | LEU | 0 | -0.010 | 0.016 | 16.831 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 479 | ILE | 0 | -0.019 | -0.007 | 19.961 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 480 | MET | 0 | -0.004 | 0.012 | 21.534 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 481 | GLN | 0 | 0.032 | 0.039 | 22.443 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 482 | GLY | 0 | 0.065 | 0.036 | 22.898 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 483 | PHE | 0 | -0.007 | -0.033 | 22.204 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 484 | MET | 0 | 0.028 | 0.018 | 21.762 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 485 | HIS | 1 | 0.799 | 0.876 | 21.668 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 486 | ILE | 0 | -0.050 | -0.023 | 17.867 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 487 | LYS | 1 | 0.853 | 0.923 | 21.152 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 488 | THR | 0 | -0.021 | -0.022 | 18.938 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 489 | VAL | 0 | -0.007 | 0.002 | 13.140 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 490 | GLU | -1 | -0.858 | -0.900 | 14.761 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 491 | TRP | 0 | -0.018 | -0.023 | 8.996 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 492 | TYR | 0 | -0.055 | -0.045 | 10.325 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 493 | THR | 0 | -0.003 | -0.015 | 7.763 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 494 | PRO | 0 | 0.038 | 0.006 | 6.831 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 495 | ASP | -1 | -0.867 | -0.903 | 9.833 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 496 | PHE | 0 | -0.035 | -0.026 | 12.168 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 497 | GLN | 0 | 0.009 | 0.014 | 11.763 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 498 | PRO | 0 | 0.022 | 0.001 | 12.056 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 499 | SER | 0 | -0.003 | 0.004 | 7.973 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 500 | ARG | 1 | 0.910 | 0.952 | 9.545 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 501 | ASP | -1 | -0.828 | -0.918 | 9.052 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 502 | PRO | 0 | -0.041 | 0.005 | 6.061 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 503 | THR | 0 | 0.006 | -0.008 | 7.937 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 504 | PRO | 0 | -0.051 | -0.029 | 8.456 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 505 | ILE | 0 | -0.013 | -0.005 | 6.800 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 506 | ALA | 0 | 0.021 | 0.004 | 8.979 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 507 | GLY | 0 | 0.020 | 0.016 | 10.611 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 508 | MET | 0 | -0.054 | -0.005 | 10.458 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 509 | SER | 0 | -0.042 | -0.023 | 13.327 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 510 | VAL | 0 | 0.019 | 0.011 | 16.320 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 511 | MET | 0 | -0.021 | 0.006 | 19.010 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 512 | VAL | 0 | 0.025 | 0.006 | 22.227 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 513 | ASN | 0 | -0.058 | -0.040 | 25.828 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 514 | ILE | 0 | 0.016 | 0.013 | 26.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 515 | THR | 0 | -0.043 | -0.015 | 25.543 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 516 | LYS | 1 | 0.942 | 0.948 | 16.191 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 517 | LYS | 1 | 0.882 | 0.938 | 21.828 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 518 | ALA | 0 | 0.016 | 0.012 | 18.759 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 519 | ASP | -1 | -0.800 | -0.880 | 14.215 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 520 | VAL | 0 | -0.011 | -0.016 | 10.916 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 521 | TYR | 0 | 0.027 | 0.008 | 9.769 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 522 | PHE | 0 | 0.022 | 0.019 | 7.924 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 523 | MET | 0 | -0.033 | 0.000 | 7.785 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 524 | LYS | 1 | 0.916 | 0.971 | 8.303 | 1.385 | 1.385 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 525 | GLN | 0 | -0.001 | -0.010 | 10.721 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 526 | PHE | 0 | -0.032 | -0.007 | 13.523 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 527 | LYS | 1 | 0.860 | 0.933 | 15.238 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 528 | ASN | 0 | -0.011 | 0.003 | 18.552 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 529 | SER | 0 | 0.022 | 0.010 | 21.948 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 530 | TYR | 0 | 0.022 | 0.015 | 24.806 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 531 | THR | 0 | 0.039 | 0.011 | 28.545 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 532 | ASN | 0 | 0.008 | -0.003 | 31.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 533 | ASN | 0 | 0.015 | 0.019 | 28.773 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 534 | ARG | 1 | 0.953 | 0.989 | 28.348 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 535 | HIS | 1 | 0.835 | 0.893 | 22.814 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 536 | GLN | 0 | 0.012 | -0.006 | 22.742 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 537 | ILE | 0 | -0.020 | -0.019 | 17.618 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 538 | THR | 0 | -0.006 | -0.011 | 18.420 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 539 | SER | 0 | -0.014 | -0.004 | 14.897 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 540 | ILE | 0 | -0.030 | -0.010 | 13.176 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 541 | PHE | 0 | 0.026 | -0.007 | 12.548 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 542 | LEU | 0 | 0.017 | 0.028 | 12.428 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 543 | ILE | 0 | -0.030 | -0.027 | 13.434 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 544 | LYS | 1 | 0.929 | 0.976 | 15.428 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 545 | PRO | 0 | -0.036 | -0.021 | 17.972 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 546 | LEU | 0 | 0.000 | 0.000 | 18.772 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 547 | ALA | 0 | -0.023 | -0.027 | 22.337 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 548 | ASP | -1 | -0.832 | -0.894 | 25.628 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 549 | PHE | 0 | -0.081 | -0.047 | 23.388 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 550 | LYS | 1 | 0.950 | 0.976 | 28.480 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 551 | VAL | 0 | 0.017 | 0.019 | 27.578 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 552 | GLN | 0 | -0.026 | -0.012 | 30.575 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 553 | CYS | 0 | -0.001 | -0.006 | 29.413 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 554 | TYR | 0 | 0.048 | 0.021 | 31.984 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 555 | MET | 0 | -0.010 | 0.011 | 29.446 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 556 | SER | 0 | 0.017 | -0.018 | 31.943 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 557 | TYR | 0 | 0.020 | 0.022 | 31.618 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 558 | PHE | 0 | 0.019 | 0.009 | 26.691 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 559 | LYS | 1 | 0.832 | 0.905 | 32.456 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 560 | ARG | 1 | 0.951 | 0.967 | 33.865 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 561 | GLU | -1 | -0.805 | -0.869 | 37.402 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 562 | SER | 0 | 0.013 | 0.002 | 40.421 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 563 | HIS | 0 | -0.076 | -0.049 | 42.509 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 564 | ASP | -1 | -0.888 | -0.926 | 45.311 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 565 | ASN | 0 | -0.065 | -0.055 | 45.854 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 566 | ASP | -1 | -0.911 | -0.944 | 44.000 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 567 | GLY | 0 | 0.008 | 0.016 | 42.616 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 568 | VAL | 0 | -0.058 | -0.036 | 36.707 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 569 | ALA | 0 | 0.060 | 0.042 | 38.294 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 570 | ASN | 0 | -0.050 | -0.043 | 35.252 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 571 | LEU | 0 | -0.010 | 0.004 | 29.567 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 572 | THR | 0 | -0.001 | -0.006 | 32.667 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 573 | VAL | 0 | 0.034 | 0.018 | 30.089 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 574 | ARG | 1 | 0.828 | 0.916 | 33.354 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 575 | SER | 0 | 0.061 | 0.029 | 35.723 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 576 | MET | 0 | -0.021 | 0.005 | 37.445 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 577 | THR | 0 | -0.006 | 0.000 | 34.601 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 578 | SER | 0 | 0.016 | 0.003 | 36.262 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 579 | PRO | 0 | -0.027 | -0.004 | 35.928 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 580 | GLU | -1 | -0.862 | -0.925 | 33.661 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 581 | THR | 0 | -0.083 | -0.054 | 33.348 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 582 | ILE | 0 | -0.002 | 0.011 | 26.779 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 583 | ARG | 1 | 0.927 | 0.940 | 29.667 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 584 | PHE | 0 | -0.007 | 0.005 | 23.183 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 585 | GLN | 0 | 0.008 | -0.006 | 25.587 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 586 | VAL | 0 | 0.014 | -0.008 | 23.916 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 587 | GLY | 0 | -0.013 | -0.001 | 21.093 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 588 | GLU | -1 | -0.878 | -0.910 | 20.946 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 589 | TRP | 0 | 0.070 | 0.027 | 13.133 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 590 | TYR | 0 | 0.046 | 0.000 | 18.328 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 591 | LEU | 0 | 0.002 | 0.018 | 15.897 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 592 | LEU | 0 | -0.053 | -0.030 | 17.401 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 593 | THR | 0 | 0.017 | 0.001 | 17.487 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 594 | SER | 0 | -0.015 | -0.019 | 18.913 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 595 | THR | 0 | 0.012 | -0.005 | 19.475 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 596 | THR | 0 | -0.030 | -0.031 | 21.176 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 597 | LEU | 0 | -0.045 | -0.006 | 23.059 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 598 | LYS | 1 | 0.876 | 0.921 | 22.840 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 599 | GLU | -1 | -0.908 | -0.962 | 25.485 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 600 | ASN | 0 | -0.029 | -0.026 | 27.627 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 601 | ASN | 0 | 0.004 | -0.001 | 25.065 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 602 | LEU | 0 | -0.007 | 0.001 | 19.808 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 603 | PRO | 0 | 0.009 | -0.005 | 18.517 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 604 | GLU | -1 | -0.889 | -0.935 | 14.877 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 605 | GLY | 0 | 0.021 | 0.010 | 13.015 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 606 | TRP | 0 | 0.002 | 0.001 | 10.255 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 607 | VAL | 0 | -0.024 | -0.012 | 13.357 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 608 | TRP | 0 | 0.066 | 0.026 | 13.247 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 609 | ASP | -1 | -0.840 | -0.900 | 18.246 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 610 | ARG | 1 | 0.897 | 0.954 | 21.516 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 611 | VAL | 0 | -0.041 | -0.024 | 23.608 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 612 | GLU | -1 | -0.875 | -0.939 | 25.726 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 613 | LEU | 0 | 0.029 | 0.010 | 25.893 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 614 | LYS | 1 | 0.952 | 0.992 | 28.905 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 615 | SER | 0 | 0.043 | 0.002 | 31.852 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 616 | ASP | -1 | -0.906 | -0.943 | 35.226 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 617 | THR | 0 | -0.050 | -0.030 | 31.357 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 618 | PRO | 0 | -0.051 | -0.027 | 32.097 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 619 | TYR | 0 | 0.033 | 0.025 | 26.197 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 620 | TYR | 0 | -0.022 | -0.018 | 26.249 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 621 | ALA | 0 | 0.059 | 0.034 | 25.516 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 622 | ASP | -1 | -0.777 | -0.834 | 20.975 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 623 | GLN | 0 | 0.080 | 0.015 | 17.826 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 624 | ALA | 0 | 0.009 | 0.006 | 17.887 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 625 | LEU | 0 | 0.001 | -0.015 | 19.886 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 626 | THR | 0 | -0.040 | -0.009 | 22.688 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 627 | TYR | 0 | -0.035 | -0.011 | 20.009 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 628 | PHE | 0 | -0.037 | -0.031 | 21.243 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 629 | ILE | 0 | 0.011 | 0.008 | 26.447 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 630 | THR | 0 | 0.041 | 0.006 | 29.951 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 631 | PRO | 0 | -0.048 | -0.021 | 28.353 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 632 | PRO | 0 | -0.003 | 0.016 | 24.438 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 633 | PRO | 0 | 0.030 | 0.008 | 27.465 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 634 | VAL | 0 | -0.005 | 0.004 | 27.220 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 635 | ASP | -1 | -0.836 | -0.924 | 25.749 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 636 | SER | 0 | -0.070 | -0.026 | 25.570 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 637 | GLN | 0 | 0.004 | -0.023 | 20.621 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 638 | ILE | 0 | -0.030 | -0.005 | 18.123 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 639 | LEU | 0 | -0.002 | 0.016 | 14.460 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 640 | PHE | 0 | -0.054 | -0.029 | 13.135 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 641 | GLU | -1 | -0.820 | -0.903 | 9.241 | -1.341 | -1.341 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 642 | GLY | 0 | -0.083 | -0.062 | 8.029 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 643 | ASN | 0 | -0.036 | -0.012 | 3.337 | -3.323 | -2.702 | 0.067 | -0.409 | -0.280 | -0.002 |
216 | A | 644 | THR | 0 | 0.007 | 0.000 | 3.002 | 0.540 | 2.597 | 0.205 | -0.870 | -1.392 | -0.005 |