FMODB ID: 7GKRK
Calculation Name: 4GHU-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4GHU
Chain ID: A
UniProt ID: Q8VCF0
Base Structure: X-ray
Registration Date: 2023-03-14
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 | 190 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1976233.867334 |
---|---|
FMO2-HF: Nuclear repulsion | 1899363.088191 |
FMO2-HF: Total energy | -76870.779143 |
FMO2-MP2: Total energy | -77090.582991 |
3D Structure
Ligand structure
Ligand Interaction
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:376:ASN)
Summations of interaction energy for
fragment #1(A:376:ASN)
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. |
-17.105 | -11.617 | 4.592 | -3.463 | -6.619 | 0.024 |
Interaction energy analysis for fragmet #1(A:376:ASN)
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 | 378 | GLY | 0 | 0.098 | 0.072 | 3.019 | -3.849 | -1.428 | 0.186 | -1.113 | -1.495 | 0.004 |
4 | A | 379 | LEU | 0 | -0.011 | -0.014 | 2.355 | -10.822 | -8.466 | 4.396 | -2.128 | -4.624 | 0.020 |
5 | A | 380 | LEU | 0 | -0.018 | -0.012 | 3.560 | -2.691 | -1.980 | 0.010 | -0.222 | -0.500 | 0.000 |
6 | A | 381 | GLU | -1 | -0.916 | -0.961 | 6.095 | 2.637 | 2.637 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 382 | SER | 0 | -0.017 | -0.009 | 6.955 | -0.916 | -0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 383 | GLN | 0 | -0.051 | -0.033 | 8.071 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 384 | LEU | 0 | 0.042 | 0.025 | 10.124 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 385 | SER | 0 | 0.015 | 0.022 | 11.626 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 386 | ARG | 1 | 0.925 | 0.963 | 12.493 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 387 | HIS | 0 | -0.047 | -0.030 | 13.362 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 388 | ASP | -1 | -0.900 | -0.935 | 16.034 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 389 | GLN | 0 | 0.018 | 0.000 | 16.887 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 390 | MET | 0 | -0.059 | -0.030 | 18.926 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 391 | LEU | 0 | -0.002 | -0.011 | 19.165 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 392 | SER | 0 | 0.040 | 0.030 | 21.970 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 393 | VAL | 0 | -0.049 | -0.023 | 23.461 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 394 | HIS | 0 | -0.033 | -0.039 | 23.719 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 395 | ASP | -1 | -0.886 | -0.934 | 26.250 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 396 | ILE | 0 | 0.002 | 0.010 | 27.613 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 397 | ARG | 1 | 0.892 | 0.943 | 27.737 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 398 | LEU | 0 | 0.003 | -0.008 | 29.124 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 399 | ALA | 0 | 0.065 | 0.049 | 32.284 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 400 | ASP | -1 | -0.911 | -0.964 | 34.124 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 401 | MET | 0 | -0.119 | -0.073 | 33.117 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 402 | ASP | -1 | -0.858 | -0.910 | 36.293 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 403 | LEU | 0 | -0.045 | -0.026 | 38.094 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 404 | ARG | 1 | 0.908 | 0.953 | 38.152 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 405 | PHE | 0 | 0.033 | 0.011 | 38.148 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 406 | GLN | 0 | 0.023 | 0.025 | 42.523 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 407 | VAL | 0 | -0.036 | -0.017 | 44.527 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 408 | LEU | 0 | -0.046 | -0.026 | 44.168 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 409 | GLU | -1 | -0.955 | -0.976 | 45.119 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 410 | THR | 0 | -0.125 | -0.060 | 48.519 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 411 | ALA | 0 | 0.017 | 0.020 | 50.205 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 412 | SER | 0 | -0.058 | -0.051 | 51.988 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 413 | TYR | 0 | 0.030 | -0.009 | 50.602 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 414 | ASN | 0 | 0.047 | 0.026 | 57.257 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 415 | GLY | 0 | 0.043 | 0.023 | 59.773 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 416 | VAL | 0 | -0.039 | -0.010 | 60.520 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 417 | LEU | 0 | 0.009 | 0.040 | 54.897 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 418 | ILE | 0 | -0.011 | -0.024 | 57.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 419 | TRP | 0 | 0.041 | 0.013 | 51.965 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 420 | LYS | 1 | 0.946 | 0.982 | 53.239 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 421 | ILE | 0 | -0.008 | 0.000 | 53.060 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 422 | ARG | 1 | 1.008 | 0.990 | 50.304 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 423 | ASP | -1 | -0.821 | -0.885 | 49.134 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 424 | TYR | 0 | -0.041 | -0.053 | 52.596 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 425 | LYS | 1 | 0.941 | 0.968 | 55.078 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 426 | ARG | 1 | 0.901 | 0.931 | 46.740 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 427 | ARG | 1 | 0.952 | 0.979 | 46.987 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 428 | LYS | 1 | 0.869 | 0.946 | 52.133 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 429 | GLN | 0 | 0.026 | -0.009 | 53.025 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 430 | GLU | -1 | -0.880 | -0.934 | 47.378 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 431 | ALA | 0 | 0.003 | 0.015 | 51.065 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 432 | VAL | 0 | -0.060 | -0.030 | 53.437 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 433 | MET | 0 | -0.076 | -0.037 | 51.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 434 | GLY | 0 | -0.005 | -0.004 | 51.487 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 435 | LYS | 1 | 0.891 | 0.963 | 46.473 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 436 | THR | 0 | 0.017 | -0.002 | 47.243 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 437 | LEU | 0 | -0.035 | -0.005 | 49.052 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 438 | SER | 0 | -0.029 | -0.010 | 51.038 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 439 | LEU | 0 | -0.016 | -0.009 | 49.354 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 440 | TYR | 0 | 0.060 | 0.006 | 48.999 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 441 | SER | 0 | -0.046 | -0.022 | 50.251 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 442 | GLN | 0 | 0.029 | 0.018 | 49.239 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 443 | PRO | 0 | -0.004 | -0.015 | 48.545 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 444 | PHE | 0 | -0.042 | -0.010 | 51.599 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 445 | TYR | 0 | 0.042 | 0.011 | 49.688 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 446 | THR | 0 | -0.009 | -0.012 | 56.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 447 | GLY | 0 | 0.075 | 0.026 | 58.049 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 448 | TYR | 0 | -0.040 | -0.019 | 54.440 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 449 | PHE | 0 | -0.011 | 0.001 | 52.136 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 450 | GLY | 0 | -0.005 | 0.012 | 55.578 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 451 | TYR | 0 | -0.006 | -0.049 | 55.912 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 452 | LYS | 1 | 0.961 | 0.987 | 47.358 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 453 | MET | 0 | -0.063 | -0.010 | 54.359 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 454 | CYS | 0 | 0.004 | 0.009 | 51.333 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 455 | ALA | 0 | -0.003 | 0.017 | 54.482 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 456 | ARG | 1 | 0.938 | 0.968 | 51.273 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 457 | VAL | 0 | -0.007 | 0.002 | 54.675 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 458 | TYR | 0 | 0.047 | 0.019 | 54.959 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 459 | LEU | 0 | -0.002 | -0.007 | 54.148 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 460 | ASN | 0 | 0.043 | 0.014 | 57.278 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 461 | GLY | 0 | 0.031 | 0.034 | 58.943 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 462 | ASP | -1 | -0.918 | -0.999 | 58.544 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 463 | GLY | 0 | 0.023 | 0.017 | 60.307 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 464 | MET | 0 | -0.015 | -0.023 | 62.752 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 465 | GLY | 0 | 0.039 | 0.028 | 64.432 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 466 | LYS | 1 | 0.900 | 0.959 | 57.595 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 467 | GLY | 0 | -0.039 | -0.019 | 61.413 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 468 | THR | 0 | 0.031 | 0.025 | 62.670 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 469 | HIS | 0 | -0.043 | -0.032 | 64.228 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 470 | LEU | 0 | -0.004 | 0.025 | 59.856 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 471 | SER | 0 | -0.051 | -0.043 | 60.165 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 472 | LEU | 0 | -0.019 | -0.014 | 59.209 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 473 | PHE | 0 | -0.029 | -0.008 | 58.144 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 474 | PHE | 0 | 0.036 | 0.002 | 58.596 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 475 | VAL | 0 | 0.010 | -0.009 | 53.469 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 476 | ILE | 0 | 0.026 | 0.028 | 56.082 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 477 | MET | 0 | -0.026 | -0.029 | 48.659 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 478 | ARG | 1 | 0.942 | 0.971 | 45.739 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 479 | GLY | 0 | -0.021 | -0.019 | 50.329 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 480 | GLU | -1 | -0.935 | -0.978 | 46.547 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 481 | TYR | 0 | 0.034 | 0.010 | 50.409 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 482 | ASP | -1 | -0.788 | -0.893 | 53.987 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 483 | ALA | 0 | -0.087 | -0.041 | 55.271 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 484 | LEU | 0 | 0.001 | -0.001 | 56.987 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 485 | LEU | 0 | -0.048 | 0.000 | 57.370 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 486 | PRO | 0 | 0.003 | 0.005 | 60.864 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 487 | TRP | 0 | -0.036 | 0.008 | 57.333 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 488 | PRO | 0 | 0.044 | 0.000 | 62.993 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 489 | PHE | 0 | -0.035 | -0.007 | 61.176 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 490 | LYS | 1 | 0.978 | 0.980 | 63.446 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 491 | GLN | 0 | -0.006 | -0.016 | 64.252 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 492 | LYS | 1 | 0.980 | 0.987 | 66.333 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 493 | VAL | 0 | 0.038 | 0.029 | 63.141 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 494 | THR | 0 | -0.052 | -0.024 | 65.639 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 495 | LEU | 0 | -0.029 | -0.012 | 62.027 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 496 | MET | 0 | 0.034 | -0.009 | 63.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 497 | LEU | 0 | 0.000 | 0.010 | 62.247 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 498 | MET | 0 | -0.061 | -0.035 | 63.156 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 499 | ASP | -1 | -0.732 | -0.832 | 64.949 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 500 | GLN | 0 | -0.102 | -0.078 | 60.975 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 501 | GLY | 0 | 0.019 | 0.009 | 66.049 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 502 | SER | 0 | -0.042 | -0.033 | 69.371 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 503 | SER | 0 | -0.013 | -0.011 | 71.783 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 504 | ARG | 1 | 0.873 | 0.957 | 65.786 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 505 | ARG | 1 | 0.979 | 0.978 | 71.384 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 506 | HIS | 0 | 0.013 | -0.001 | 68.139 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 507 | LEU | 0 | 0.007 | 0.019 | 67.804 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 508 | GLY | 0 | 0.002 | -0.021 | 67.689 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 509 | ASP | -1 | -0.837 | -0.898 | 68.342 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 510 | ALA | 0 | -0.077 | -0.039 | 68.268 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 511 | PHE | 0 | 0.016 | 0.013 | 63.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 512 | LYS | 1 | 0.890 | 0.932 | 68.726 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 513 | PRO | 0 | -0.037 | -0.011 | 65.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 514 | ASP | -1 | -0.829 | -0.921 | 67.405 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 515 | PRO | 0 | -0.021 | -0.020 | 66.828 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 516 | ASN | 0 | 0.004 | 0.002 | 66.845 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 517 | SER | 0 | 0.015 | 0.030 | 63.856 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 518 | SER | 0 | 0.008 | -0.011 | 59.918 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 519 | SER | 0 | -0.031 | -0.038 | 59.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 520 | PHE | 0 | -0.022 | -0.009 | 59.630 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 521 | LYS | 1 | 0.966 | 1.010 | 55.268 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 522 | LYS | 1 | 0.984 | 0.997 | 54.825 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 523 | PRO | 0 | 0.000 | 0.016 | 53.364 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 524 | THR | 0 | -0.030 | -0.013 | 52.606 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 525 | GLY | 0 | 0.002 | 0.001 | 49.187 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 526 | GLU | -1 | -0.929 | -0.975 | 43.733 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 527 | MET | 0 | -0.019 | -0.002 | 48.249 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 528 | ASN | 0 | -0.046 | -0.021 | 51.550 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 529 | ILE | 0 | 0.011 | 0.003 | 54.609 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 530 | ALA | 0 | -0.009 | 0.012 | 56.076 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 531 | SER | 0 | 0.014 | 0.006 | 57.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 532 | GLY | 0 | 0.021 | 0.001 | 61.496 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 533 | CYS | 0 | -0.008 | 0.011 | 63.409 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 534 | PRO | 0 | 0.069 | 0.020 | 63.225 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 535 | VAL | 0 | 0.024 | 0.026 | 64.302 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 536 | PHE | 0 | -0.058 | -0.005 | 64.606 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 537 | VAL | 0 | 0.049 | 0.020 | 65.008 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 538 | ALA | 0 | 0.035 | 0.022 | 65.963 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 539 | GLN | 0 | 0.006 | -0.018 | 61.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 540 | THR | 0 | 0.018 | 0.016 | 65.409 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 541 | VAL | 0 | 0.033 | 0.014 | 68.260 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 542 | LEU | 0 | -0.030 | -0.013 | 61.719 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 543 | GLU | -1 | -0.878 | -0.940 | 61.743 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 544 | ASN | 0 | -0.045 | -0.009 | 65.366 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 545 | GLY | 0 | 0.007 | 0.028 | 68.058 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 546 | THR | 0 | -0.041 | -0.045 | 67.488 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 547 | TYR | 0 | -0.009 | -0.008 | 64.735 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 548 | ILE | 0 | -0.015 | 0.008 | 60.165 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 549 | LYS | 1 | 0.947 | 0.973 | 61.202 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 550 | ASP | -1 | -0.878 | -0.944 | 57.508 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 551 | ASP | -1 | -0.857 | -0.930 | 54.920 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 552 | THR | 0 | -0.062 | -0.029 | 55.733 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 553 | ILE | 0 | -0.005 | 0.000 | 57.219 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 554 | PHE | 0 | 0.013 | -0.006 | 57.277 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 555 | ILE | 0 | 0.018 | 0.015 | 57.639 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 556 | LYS | 1 | 0.919 | 0.964 | 59.501 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 557 | VAL | 0 | 0.007 | 0.011 | 59.538 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 558 | ILE | 0 | -0.024 | -0.014 | 61.948 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 559 | VAL | 0 | -0.006 | -0.006 | 61.094 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 560 | ASP | -1 | -0.879 | -0.939 | 64.238 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 561 | THR | 0 | 0.003 | -0.007 | 62.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 562 | SER | 0 | -0.053 | -0.027 | 66.086 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 563 | ASP | -1 | -0.937 | -0.962 | 68.462 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 564 | LEU | 0 | -0.033 | 0.001 | 63.986 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 565 | PRO | 0 | -0.008 | 0.004 | 64.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |