FMODB ID: NNKLQ
Calculation Name: 5XI8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5XI8
Chain ID: A
UniProt ID: P66948
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 175 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1670386.630444 |
---|---|
FMO2-HF: Nuclear repulsion | 1603035.683079 |
FMO2-HF: Total energy | -67350.947365 |
FMO2-MP2: Total energy | -67550.333265 |
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:308:GLY)
Summations of interaction energy for
fragment #1(A:308: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. |
-1.288 | 1.343 | 0.751 | -1.286 | -2.097 | 0.004 |
Interaction energy analysis for fragmet #1(A:308: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 | 310 | ALA | 0 | 0.041 | 0.026 | 3.506 | 0.356 | 1.503 | 0.009 | -0.494 | -0.662 | 0.001 |
4 | A | 311 | ALA | 0 | -0.002 | 0.001 | 2.536 | -1.253 | -0.415 | 0.741 | -0.627 | -0.952 | 0.003 |
5 | A | 312 | GLN | 0 | 0.028 | 0.016 | 3.517 | -0.455 | 0.109 | 0.002 | -0.156 | -0.410 | 0.000 |
6 | A | 313 | TYR | 0 | 0.048 | 0.005 | 5.632 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 314 | GLY | 0 | 0.038 | 0.023 | 7.780 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 315 | ARG | 1 | 0.898 | 0.934 | 4.118 | 0.141 | 0.223 | -0.001 | -0.009 | -0.073 | 0.000 |
9 | A | 316 | ALA | 0 | 0.002 | 0.002 | 9.655 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 317 | LEU | 0 | 0.020 | 0.008 | 11.709 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 318 | GLN | 0 | 0.002 | 0.010 | 12.856 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 319 | ALA | 0 | -0.038 | -0.020 | 13.886 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 320 | MET | 0 | -0.019 | -0.005 | 15.686 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 321 | GLU | -1 | -0.943 | -0.956 | 17.531 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 322 | ALA | 0 | -0.064 | -0.025 | 18.734 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 323 | ASN | 0 | -0.023 | -0.028 | 20.526 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 324 | LYS | 1 | 0.928 | 0.976 | 18.108 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 325 | TYR | 0 | 0.061 | 0.025 | 17.945 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 326 | ASP | -1 | -0.851 | -0.920 | 18.201 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 327 | GLU | -1 | -0.871 | -0.935 | 13.984 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 328 | ALA | 0 | 0.033 | 0.017 | 13.831 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 329 | ARG | 1 | 0.791 | 0.877 | 13.611 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 330 | LYS | 1 | 0.778 | 0.871 | 13.851 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 331 | THR | 0 | -0.055 | -0.017 | 8.406 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 332 | LEU | 0 | 0.001 | 0.003 | 9.562 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 333 | GLN | 0 | -0.007 | -0.011 | 11.724 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 334 | PRO | 0 | -0.009 | -0.011 | 9.090 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 335 | LEU | 0 | -0.025 | -0.001 | 6.093 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 336 | LEU | 0 | 0.003 | -0.001 | 9.843 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 337 | ALA | 0 | -0.021 | -0.015 | 13.434 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 338 | ALA | 0 | -0.012 | 0.006 | 10.676 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 339 | GLU | -1 | -0.842 | -0.899 | 10.031 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 340 | PRO | 0 | -0.012 | -0.012 | 13.955 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 341 | GLY | 0 | -0.040 | -0.032 | 16.879 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 342 | ASN | 0 | -0.007 | -0.001 | 11.927 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 343 | ALA | 0 | 0.031 | 0.004 | 15.765 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 344 | TRP | 0 | 0.071 | 0.038 | 14.212 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 345 | TYR | 0 | -0.077 | -0.045 | 8.840 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 346 | LEU | 0 | -0.022 | -0.014 | 14.264 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 347 | ASP | -1 | -0.868 | -0.898 | 17.681 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 348 | LEU | 0 | 0.051 | 0.023 | 13.334 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 349 | ALA | 0 | -0.033 | -0.031 | 16.951 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 350 | THR | 0 | -0.054 | -0.039 | 18.188 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 351 | ASP | -1 | -0.825 | -0.913 | 20.263 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 352 | ILE | 0 | -0.026 | -0.023 | 15.717 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 353 | ASP | -1 | -0.805 | -0.876 | 20.332 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 354 | LEU | 0 | -0.022 | 0.002 | 23.112 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 355 | GLY | 0 | 0.029 | 0.035 | 23.856 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 356 | GLN | 0 | -0.033 | -0.022 | 21.976 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 357 | ASN | 0 | -0.026 | -0.003 | 25.673 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 358 | LYS | 1 | 0.832 | 0.907 | 23.737 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 359 | ALA | 0 | 0.097 | 0.043 | 26.666 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 360 | ASN | 0 | 0.006 | 0.000 | 28.449 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 361 | GLU | -1 | -0.847 | -0.913 | 24.759 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 362 | ALA | 0 | 0.012 | 0.010 | 23.985 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 363 | ILE | 0 | -0.001 | 0.001 | 25.021 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 364 | ASN | 0 | -0.018 | -0.018 | 27.445 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 365 | ARG | 1 | 0.838 | 0.914 | 19.355 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 366 | LEU | 0 | 0.031 | 0.022 | 22.286 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 367 | LYS | 1 | 0.885 | 0.939 | 24.673 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 368 | ASN | 0 | -0.064 | -0.020 | 23.567 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 369 | ALA | 0 | 0.028 | 0.031 | 22.393 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 370 | ARG | 1 | 0.974 | 0.972 | 20.997 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 371 | ASP | -1 | -0.887 | -0.947 | 22.147 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 372 | LEU | 0 | 0.004 | 0.005 | 24.530 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 373 | ARG | 1 | 0.860 | 0.918 | 26.296 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 374 | THR | 0 | 0.011 | 0.006 | 26.577 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 375 | ASN | 0 | 0.032 | 0.030 | 20.776 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 376 | PRO | 0 | 0.061 | 0.016 | 25.000 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 377 | VAL | 0 | 0.066 | 0.044 | 20.074 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 378 | LEU | 0 | -0.016 | 0.005 | 20.597 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 379 | GLN | 0 | -0.015 | -0.005 | 24.004 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 380 | LEU | 0 | 0.040 | 0.027 | 26.091 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 381 | ASN | 0 | -0.035 | -0.042 | 21.931 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 382 | LEU | 0 | -0.026 | -0.011 | 25.410 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 383 | ALA | 0 | -0.005 | -0.001 | 27.735 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 384 | ASN | 0 | 0.068 | 0.037 | 26.150 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 385 | ALA | 0 | 0.026 | 0.004 | 26.744 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 386 | TYR | 0 | -0.017 | -0.030 | 28.780 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 387 | LEU | 0 | -0.012 | -0.005 | 32.237 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 388 | GLN | 0 | -0.030 | -0.015 | 29.702 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 389 | GLY | 0 | -0.048 | -0.026 | 32.348 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 390 | GLY | 0 | -0.030 | 0.000 | 33.213 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 391 | GLN | 0 | -0.051 | -0.034 | 34.522 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 392 | PRO | 0 | 0.071 | 0.026 | 36.252 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 393 | GLN | 0 | 0.019 | 0.016 | 38.001 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 394 | GLU | -1 | -0.850 | -0.939 | 35.035 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 395 | ALA | 0 | -0.017 | -0.003 | 33.841 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 396 | ALA | 0 | 0.075 | 0.036 | 34.839 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 397 | ASN | 0 | -0.065 | -0.022 | 36.888 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 398 | ILE | 0 | -0.087 | -0.042 | 30.704 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 399 | LEU | 0 | 0.019 | 0.007 | 32.135 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 400 | ASN | 0 | -0.031 | -0.008 | 34.934 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 401 | ARG | 1 | 0.880 | 0.950 | 32.806 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 402 | TYR | 0 | -0.072 | -0.055 | 27.935 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 403 | THR | 0 | 0.041 | 0.000 | 33.199 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 404 | PHE | 0 | -0.061 | -0.014 | 35.495 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 405 | ASN | 0 | -0.098 | -0.065 | 32.844 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 406 | ASN | 0 | -0.071 | -0.032 | 29.722 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 407 | LYS | 1 | 0.885 | 0.931 | 32.712 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 408 | ASP | -1 | -0.826 | -0.896 | 32.869 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 409 | ASP | -1 | -0.788 | -0.862 | 29.217 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 410 | SER | 0 | 0.040 | 0.005 | 31.868 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 411 | ASN | 0 | -0.010 | -0.004 | 28.375 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 412 | GLY | 0 | 0.018 | 0.011 | 31.273 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 413 | TRP | 0 | -0.015 | -0.031 | 32.643 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 414 | ASP | -1 | -0.900 | -0.940 | 33.918 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 415 | LEU | 0 | -0.007 | -0.009 | 29.698 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 416 | LEU | 0 | -0.031 | -0.015 | 34.406 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 417 | ALA | 0 | 0.005 | -0.002 | 37.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 418 | GLN | 0 | -0.026 | -0.016 | 34.484 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 419 | ALA | 0 | -0.008 | -0.007 | 36.839 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 420 | GLU | -1 | -0.790 | -0.914 | 38.740 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 421 | ALA | 0 | -0.044 | -0.012 | 41.796 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 422 | ALA | 0 | -0.057 | -0.027 | 40.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 423 | LEU | 0 | -0.068 | -0.027 | 40.705 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 424 | ASN | 0 | -0.083 | -0.025 | 44.187 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 425 | ASN | 0 | -0.039 | -0.014 | 44.060 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 426 | ARG | 1 | 0.920 | 0.943 | 46.301 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 427 | ASP | -1 | -0.804 | -0.892 | 47.915 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 428 | GLN | 0 | 0.082 | 0.035 | 43.928 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 429 | GLU | -1 | -0.804 | -0.871 | 43.225 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 430 | LEU | 0 | -0.082 | -0.043 | 43.865 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 431 | ALA | 0 | 0.032 | 0.010 | 44.811 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 432 | ALA | 0 | 0.009 | 0.014 | 39.758 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 433 | ARG | 1 | 0.904 | 0.926 | 40.609 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 434 | ALA | 0 | -0.051 | -0.016 | 42.428 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 435 | GLU | -1 | -0.776 | -0.853 | 39.812 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 436 | GLY | 0 | 0.050 | 0.030 | 38.336 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 437 | TYR | 0 | -0.050 | -0.045 | 39.321 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 438 | ALA | 0 | -0.016 | -0.009 | 41.773 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 439 | LEU | 0 | -0.020 | 0.001 | 35.324 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 440 | ALA | 0 | -0.035 | 0.000 | 37.868 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 441 | GLY | 0 | 0.008 | 0.003 | 39.505 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 442 | ARG | 1 | 0.841 | 0.918 | 42.489 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 443 | LEU | 0 | 0.040 | 0.008 | 44.181 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 444 | ASP | -1 | -0.831 | -0.918 | 46.955 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 445 | GLN | 0 | 0.016 | 0.013 | 47.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 446 | ALA | 0 | 0.024 | 0.013 | 45.128 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 447 | ILE | 0 | 0.018 | 0.011 | 47.003 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 448 | SER | 0 | -0.003 | 0.019 | 50.276 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 449 | LEU | 0 | -0.035 | -0.020 | 46.101 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 450 | MET | 0 | 0.014 | 0.022 | 45.105 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 451 | SER | 0 | -0.018 | -0.032 | 49.597 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 452 | SER | 0 | -0.059 | -0.027 | 51.859 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 453 | ALA | 0 | 0.009 | 0.018 | 49.159 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 454 | SER | 0 | -0.029 | -0.058 | 51.210 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 455 | SER | 0 | -0.113 | -0.063 | 53.445 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 456 | GLN | 0 | -0.005 | -0.007 | 52.406 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 457 | VAL | 0 | -0.004 | 0.027 | 51.490 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 458 | LYS | 1 | 0.941 | 0.969 | 54.831 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 459 | LEU | 0 | 0.062 | 0.029 | 57.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 460 | GLY | 0 | -0.013 | -0.009 | 58.984 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 461 | SER | 0 | -0.077 | -0.037 | 54.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 462 | LEU | 0 | 0.038 | 0.005 | 50.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 463 | GLN | 0 | 0.012 | -0.001 | 46.490 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 464 | GLN | 0 | 0.047 | 0.018 | 51.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 465 | ALA | 0 | 0.026 | 0.015 | 53.307 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 466 | ARG | 1 | 0.903 | 0.955 | 46.511 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 467 | TYR | 0 | -0.011 | -0.037 | 46.477 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 468 | ASP | -1 | -0.772 | -0.858 | 50.031 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 469 | ALA | 0 | -0.013 | -0.003 | 49.709 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 470 | ARG | 1 | 0.772 | 0.833 | 43.083 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 471 | ILE | 0 | -0.015 | -0.001 | 48.028 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 472 | ASP | -1 | -0.890 | -0.943 | 50.664 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 473 | GLN | 0 | -0.034 | -0.014 | 45.698 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 474 | LEU | 0 | -0.026 | -0.015 | 44.558 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 475 | ARG | 1 | 0.971 | 0.988 | 47.902 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 476 | GLN | 0 | -0.015 | -0.005 | 49.978 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 477 | LEU | 0 | -0.035 | -0.015 | 43.152 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 478 | GLN | 0 | -0.002 | -0.018 | 47.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 479 | GLU | -1 | -0.818 | -0.874 | 49.425 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 480 | ARG | 1 | 0.866 | 0.942 | 43.328 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 481 | PHE | 0 | -0.044 | -0.026 | 42.811 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 482 | LYS | 1 | 0.801 | 0.902 | 48.787 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |