FMODB ID: QVJ7Y
Calculation Name: 2V4U-A-Xray372
Preferred Name:
Target Type:
Ligand Name: 2-amino-6-(cystein-s-yl)-5-oxo-hexanoic acid
ligand 3-letter code: CYD
PDB ID: 2V4U
Chain ID: A
UniProt ID: Q9NRF8
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 | 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 | 267 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3781898.075332 |
---|---|
FMO2-HF: Nuclear repulsion | 3675397.284732 |
FMO2-HF: Total energy | -106500.7906 |
FMO2-MP2: Total energy | -106808.568252 |
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:296:MET)
Summations of interaction energy for
fragment #1(A:296:MET)
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. |
-4.594 | 2.391 | 4.519 | -3.447 | -8.058 | -0.012 |
Interaction energy analysis for fragmet #1(A:296:MET)
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 | 298 | ILE | 0 | -0.014 | -0.016 | 3.092 | -1.804 | 1.161 | 0.164 | -1.554 | -1.575 | 0.001 |
4 | A | 299 | CYS | 0 | 0.020 | 0.030 | 5.679 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 300 | SER | 0 | -0.020 | -0.004 | 8.210 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 301 | ILE | 0 | 0.019 | 0.022 | 11.559 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 302 | ALA | 0 | 0.021 | 0.018 | 14.021 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 303 | LEU | 0 | -0.042 | -0.014 | 17.149 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 304 | VAL | 0 | 0.021 | 0.003 | 18.828 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 305 | GLY | 0 | 0.014 | -0.006 | 22.577 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 306 | LYS | 1 | 0.906 | 0.969 | 24.165 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 307 | TYR | 0 | -0.002 | -0.017 | 22.640 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 308 | THR | 0 | 0.083 | 0.041 | 21.464 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 309 | LYS | 1 | 0.936 | 0.956 | 18.766 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 310 | LEU | 0 | 0.009 | 0.018 | 14.664 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 311 | ARG | 1 | 0.926 | 0.964 | 18.219 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 312 | ASP | -1 | -0.815 | -0.916 | 20.354 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 313 | CYS | 0 | -0.064 | -0.024 | 22.067 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 314 | TYR | 0 | 0.017 | 0.002 | 18.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 315 | ALA | 0 | 0.038 | 0.033 | 17.396 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 316 | SER | 0 | 0.016 | -0.005 | 16.593 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 317 | VAL | 0 | 0.038 | 0.023 | 16.796 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 318 | PHE | 0 | -0.011 | -0.006 | 9.663 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 319 | LYS | 1 | 0.974 | 0.975 | 12.326 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 320 | ALA | 0 | 0.025 | 0.031 | 12.557 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 321 | LEU | 0 | -0.009 | -0.005 | 11.624 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 322 | GLU | -1 | -0.935 | -0.969 | 7.145 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 323 | HIS | 0 | 0.038 | 0.031 | 8.148 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 324 | SER | 0 | 0.020 | 0.006 | 10.191 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 325 | ALA | 0 | -0.019 | -0.017 | 6.177 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 326 | LEU | 0 | 0.002 | -0.007 | 4.061 | 0.388 | 0.686 | 0.001 | -0.039 | -0.261 | 0.000 |
32 | A | 327 | ALA | 0 | -0.014 | 0.010 | 6.291 | 0.393 | 0.474 | -0.001 | -0.001 | -0.078 | 0.000 |
33 | A | 328 | ILE | 0 | -0.015 | 0.004 | 7.281 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 329 | ASN | 0 | -0.058 | -0.018 | 3.647 | -0.559 | 0.050 | 0.059 | -0.118 | -0.550 | 0.000 |
35 | A | 330 | HIS | 0 | -0.023 | -0.033 | 2.533 | -4.352 | -2.080 | 0.889 | -1.193 | -1.969 | -0.011 |
36 | A | 331 | LYS | 1 | 0.981 | 0.993 | 1.941 | 1.026 | 1.897 | 3.333 | -0.856 | -3.348 | -0.002 |
37 | A | 332 | LEU | 0 | 0.025 | 0.012 | 3.334 | -0.178 | -0.289 | 0.074 | 0.314 | -0.277 | 0.000 |
38 | A | 333 | ASN | 0 | -0.100 | -0.070 | 6.974 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 334 | LEU | 0 | 0.002 | 0.010 | 9.342 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 335 | MET | 0 | -0.024 | -0.005 | 12.577 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 336 | TYR | 0 | 0.015 | 0.013 | 14.783 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 337 | ILE | 0 | 0.018 | -0.009 | 18.697 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 338 | ASP | -1 | -0.806 | -0.878 | 21.982 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 339 | SER | 0 | -0.020 | -0.041 | 25.376 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 340 | ILE | 0 | 0.045 | 0.011 | 27.242 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 341 | ASP | -1 | -0.874 | -0.917 | 26.718 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 342 | LEU | 0 | -0.051 | -0.030 | 24.774 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 343 | GLU | -1 | -0.832 | -0.912 | 28.820 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 344 | LYS | 1 | 0.917 | 0.943 | 32.568 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 345 | ILE | 0 | 0.031 | 0.018 | 35.479 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 346 | THR | 0 | 0.002 | -0.009 | 30.853 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 347 | GLU | -1 | -0.953 | -0.965 | 33.683 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 348 | THR | 0 | -0.055 | -0.028 | 34.490 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 349 | GLU | -1 | -0.958 | -0.985 | 36.689 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 350 | ASP | -1 | -0.940 | -0.977 | 32.259 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 351 | PRO | 0 | 0.073 | 0.026 | 32.056 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 352 | VAL | 0 | -0.015 | 0.005 | 28.559 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 353 | LYS | 1 | 1.018 | 1.013 | 27.539 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 354 | PHE | 0 | -0.009 | 0.012 | 27.072 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 355 | HIS | 0 | -0.035 | -0.039 | 27.632 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 356 | GLU | -1 | -0.923 | -0.958 | 23.766 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 357 | ALA | 0 | -0.051 | -0.027 | 22.784 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 358 | TRP | 0 | 0.028 | -0.003 | 22.996 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 359 | GLN | 0 | 0.008 | 0.028 | 20.344 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 360 | LYS | 1 | 0.851 | 0.916 | 18.407 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 361 | LEU | 0 | -0.025 | -0.016 | 18.667 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 362 | CYS | 0 | -0.063 | -0.033 | 20.382 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 363 | LYS | 1 | 0.902 | 0.966 | 13.719 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 364 | ALA | 0 | -0.085 | -0.030 | 15.459 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 365 | ASP | -1 | -0.780 | -0.888 | 11.500 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 366 | GLY | 0 | -0.010 | -0.023 | 14.548 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 367 | ILE | 0 | -0.041 | -0.023 | 16.109 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 368 | LEU | 0 | 0.011 | 0.004 | 17.177 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 369 | VAL | 0 | 0.001 | 0.004 | 19.917 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 370 | PRO | 0 | -0.005 | -0.006 | 20.850 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 371 | GLY | 0 | 0.039 | 0.024 | 23.090 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 372 | GLY | 0 | -0.051 | -0.033 | 25.820 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 373 | PHE | 0 | -0.059 | -0.040 | 26.018 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 374 | GLY | 0 | 0.003 | 0.003 | 30.977 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 375 | ILE | 0 | 0.088 | 0.046 | 33.785 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 376 | ARG | 1 | 0.803 | 0.887 | 28.804 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 377 | GLY | 0 | 0.047 | 0.028 | 30.861 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 378 | THR | 0 | -0.003 | 0.009 | 30.619 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 379 | LEU | 0 | 0.016 | 0.010 | 32.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 380 | GLY | 0 | 0.078 | 0.034 | 29.868 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 381 | LYS | 1 | 0.898 | 0.945 | 26.911 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 382 | LEU | 0 | 0.004 | 0.010 | 28.270 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 383 | GLN | 0 | 0.026 | 0.011 | 29.941 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 384 | ALA | 0 | 0.010 | 0.008 | 24.526 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 385 | ILE | 0 | -0.009 | -0.010 | 25.429 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 386 | SER | 0 | -0.047 | -0.063 | 27.091 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 387 | TRP | 0 | 0.004 | 0.008 | 22.258 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 388 | ALA | 0 | 0.021 | 0.008 | 22.684 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 389 | ARG | 1 | 0.906 | 0.968 | 24.011 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 390 | THR | 0 | -0.090 | -0.064 | 26.888 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 391 | LYS | 1 | 0.922 | 0.959 | 23.866 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 392 | LYS | 1 | 0.887 | 0.950 | 23.186 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 393 | ILE | 0 | 0.019 | 0.027 | 18.186 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 394 | PRO | 0 | -0.023 | -0.010 | 16.420 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 395 | PHE | 0 | 0.013 | -0.001 | 19.059 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 396 | LEU | 0 | -0.001 | 0.006 | 18.801 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 397 | GLY | 0 | -0.001 | -0.002 | 21.782 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 398 | VAL | 0 | -0.005 | -0.002 | 21.931 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 399 | CYD | 0 | 0.022 | 0.004 | 25.049 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 400 | LEU | 0 | 0.047 | 0.013 | 28.613 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 401 | GLY | 0 | 0.009 | 0.000 | 26.419 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 402 | MET | 0 | -0.058 | 0.017 | 27.504 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 403 | GLN | 0 | -0.022 | -0.038 | 29.105 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 404 | LEU | 0 | -0.013 | -0.010 | 29.478 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 405 | ALA | 0 | 0.012 | 0.009 | 28.430 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 406 | VAL | 0 | -0.017 | -0.003 | 30.497 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 407 | ILE | 0 | -0.012 | -0.005 | 33.747 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 408 | GLU | -1 | -0.785 | -0.854 | 31.113 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 409 | PHE | 0 | 0.068 | 0.023 | 32.428 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 410 | ALA | 0 | 0.035 | 0.017 | 34.323 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 411 | ARG | 1 | 0.845 | 0.930 | 37.163 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 412 | ASN | 0 | -0.095 | -0.074 | 34.109 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 413 | CYS | 0 | -0.090 | -0.035 | 33.681 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 414 | LEU | 0 | 0.012 | 0.031 | 37.211 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 415 | ASN | 0 | -0.058 | -0.026 | 40.232 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 416 | LEU | 0 | 0.047 | 0.027 | 41.399 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 417 | LYS | 1 | 0.899 | 0.930 | 40.184 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 418 | ASP | -1 | -0.816 | -0.917 | 42.019 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 419 | ALA | 0 | -0.049 | -0.002 | 40.098 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 420 | ASP | -1 | -0.814 | -0.920 | 39.338 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 421 | SER | 0 | -0.011 | -0.016 | 37.518 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 422 | THR | 0 | -0.002 | -0.015 | 39.623 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 423 | GLU | -1 | -0.885 | -0.923 | 36.210 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 424 | PHE | 0 | -0.024 | -0.032 | 35.808 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 425 | ARG | 1 | 0.859 | 0.936 | 41.110 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 426 | PRO | 0 | 0.052 | 0.026 | 44.045 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 427 | ASN | 0 | -0.031 | -0.006 | 46.300 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 428 | ALA | 0 | -0.024 | -0.007 | 44.592 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 429 | PRO | 0 | 0.003 | 0.007 | 46.562 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 430 | VAL | 0 | 0.019 | 0.019 | 43.560 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 431 | PRO | 0 | 0.031 | 0.025 | 43.657 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 432 | LEU | 0 | 0.033 | 0.015 | 38.114 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 433 | VAL | 0 | -0.028 | 0.003 | 36.222 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 434 | ILE | 0 | -0.022 | -0.023 | 39.456 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 435 | ASP | -1 | -0.823 | -0.900 | 40.458 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 436 | MET | 0 | -0.002 | 0.007 | 40.782 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 437 | PRO | 0 | -0.013 | -0.012 | 41.117 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 438 | GLU | -1 | -0.755 | -0.882 | 38.783 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 439 | HIS | 0 | 0.013 | -0.008 | 42.814 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 440 | ASN | 0 | -0.007 | 0.007 | 41.192 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 441 | PRO | 0 | 0.044 | 0.000 | 45.639 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 442 | GLY | 0 | -0.015 | 0.000 | 47.029 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 443 | ASN | 0 | -0.019 | 0.004 | 43.686 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 444 | LEU | 0 | 0.007 | 0.003 | 48.056 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 445 | GLY | 0 | -0.001 | 0.002 | 48.505 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 446 | GLY | 0 | 0.027 | 0.018 | 45.835 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 447 | THR | 0 | -0.055 | -0.028 | 41.425 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 448 | MET | 0 | -0.073 | -0.035 | 35.383 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 449 | ARG | 1 | 0.879 | 0.946 | 34.876 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 450 | LEU | 0 | -0.045 | -0.038 | 33.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 451 | GLY | 0 | 0.014 | 0.011 | 32.447 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 452 | ILE | 0 | -0.012 | -0.011 | 29.709 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 453 | ARG | 1 | 0.842 | 0.938 | 31.876 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 454 | ARG | 1 | 0.941 | 0.983 | 32.099 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 455 | THR | 0 | -0.050 | -0.041 | 30.923 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 456 | VAL | 0 | -0.005 | -0.018 | 32.658 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 457 | PHE | 0 | -0.015 | -0.015 | 27.601 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 458 | LYS | 1 | 0.857 | 0.938 | 33.626 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 459 | THR | 0 | 0.012 | -0.002 | 32.337 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 460 | GLU | -1 | -0.829 | -0.917 | 32.619 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 461 | ASN | 0 | -0.076 | -0.026 | 30.611 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 462 | SER | 0 | -0.015 | -0.003 | 27.862 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 463 | ILE | 0 | -0.008 | -0.022 | 21.556 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 464 | LEU | 0 | 0.022 | 0.001 | 22.478 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 465 | ARG | 1 | 0.894 | 0.967 | 24.654 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 466 | LYS | 1 | 1.002 | 1.009 | 23.839 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 467 | LEU | 0 | -0.039 | -0.009 | 18.634 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 468 | TYR | 0 | -0.090 | -0.064 | 21.568 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 469 | GLY | 0 | -0.021 | -0.011 | 24.049 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 470 | ASP | -1 | -0.965 | -0.979 | 25.139 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 471 | VAL | 0 | -0.031 | -0.002 | 27.929 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 472 | PRO | 0 | 0.006 | -0.008 | 30.374 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 473 | PHE | 0 | -0.027 | -0.027 | 32.073 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 474 | ILE | 0 | 0.000 | 0.014 | 26.768 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 475 | GLU | -1 | -0.905 | -0.962 | 28.888 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 476 | GLU | -1 | -0.790 | -0.869 | 24.267 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 477 | ARG | 1 | 0.901 | 0.952 | 25.374 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 478 | HIS | 0 | 0.045 | 0.035 | 28.269 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 479 | ARG | 1 | 0.955 | 0.955 | 30.302 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 480 | HIS | 1 | 0.801 | 0.909 | 31.777 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 481 | ARG | 1 | 0.899 | 0.926 | 34.062 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 482 | PHE | 0 | 0.018 | 0.047 | 36.354 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 483 | GLU | -1 | -0.820 | -0.924 | 35.923 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 484 | VAL | 0 | 0.002 | -0.003 | 35.790 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 485 | ASN | 0 | -0.009 | -0.022 | 38.472 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 486 | PRO | 0 | 0.090 | 0.023 | 42.301 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 487 | ASN | 0 | -0.033 | -0.006 | 43.798 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 488 | LEU | 0 | -0.048 | -0.035 | 42.553 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 489 | ILE | 0 | 0.014 | 0.018 | 39.852 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 490 | LYS | 1 | 0.905 | 0.950 | 41.390 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 491 | GLN | 0 | -0.024 | -0.019 | 42.132 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 492 | PHE | 0 | -0.012 | -0.012 | 36.465 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 493 | GLU | -1 | -0.881 | -0.931 | 38.642 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 494 | GLN | 0 | -0.052 | -0.008 | 40.238 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 495 | ASN | 0 | -0.027 | -0.017 | 37.035 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 496 | ASP | -1 | -0.790 | -0.891 | 32.193 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 497 | LEU | 0 | -0.085 | -0.024 | 30.589 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 498 | SER | 0 | 0.024 | 0.015 | 32.008 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 499 | PHE | 0 | 0.045 | 0.004 | 32.346 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 500 | VAL | 0 | 0.013 | 0.003 | 29.293 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 501 | GLY | 0 | 0.009 | 0.003 | 32.258 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 502 | GLN | 0 | 0.012 | 0.006 | 33.199 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 503 | ASP | -1 | -0.782 | -0.890 | 35.648 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 504 | VAL | 0 | -0.063 | -0.059 | 37.043 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 505 | ASP | -1 | -0.893 | -0.933 | 39.468 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 506 | GLY | 0 | -0.074 | -0.021 | 40.538 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 507 | ASP | -1 | -0.896 | -0.934 | 41.466 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 508 | ARG | 1 | 0.802 | 0.901 | 37.131 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 509 | MET | 0 | -0.024 | -0.004 | 35.603 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 510 | GLU | -1 | -0.813 | -0.904 | 31.875 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 511 | ILE | 0 | -0.002 | 0.003 | 27.740 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 512 | ILE | 0 | -0.039 | -0.013 | 28.756 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 513 | GLU | -1 | -0.748 | -0.898 | 26.557 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 514 | LEU | 0 | -0.042 | -0.005 | 27.384 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 515 | ALA | 0 | 0.037 | 0.027 | 27.422 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 516 | ASN | 0 | -0.048 | -0.054 | 28.647 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 517 | HIS | 0 | -0.051 | -0.018 | 21.822 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 518 | PRO | 0 | -0.004 | 0.008 | 19.969 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 519 | TYR | 0 | -0.027 | -0.033 | 19.401 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 520 | PHE | 0 | 0.038 | 0.027 | 21.393 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 521 | VAL | 0 | 0.025 | 0.011 | 22.766 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 522 | GLY | 0 | 0.033 | 0.001 | 24.571 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 523 | VAL | 0 | -0.013 | -0.004 | 24.509 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 524 | GLN | 0 | 0.023 | -0.006 | 27.425 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 525 | PHE | 0 | -0.003 | 0.003 | 24.875 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 526 | HIS | 0 | -0.016 | -0.021 | 24.197 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 527 | PRO | 0 | 0.013 | 0.016 | 20.935 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 528 | GLU | -1 | -0.810 | -0.912 | 18.911 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 529 | PHE | 0 | -0.103 | -0.058 | 19.650 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 530 | SER | 0 | -0.060 | -0.053 | 21.681 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 531 | SER | 0 | -0.033 | -0.017 | 15.356 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 532 | ARG | 1 | 0.938 | 0.952 | 16.404 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 533 | PRO | 0 | 0.005 | -0.001 | 12.521 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 534 | MET | 0 | 0.019 | 0.008 | 13.164 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 535 | LYS | 1 | 0.882 | 0.956 | 15.524 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 536 | PRO | 0 | 0.024 | 0.030 | 13.201 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 537 | SER | 0 | 0.058 | 0.013 | 15.559 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 538 | PRO | 0 | 0.037 | 0.025 | 17.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 539 | PRO | 0 | 0.038 | 0.024 | 18.788 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 540 | TYR | 0 | 0.003 | -0.017 | 15.032 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 541 | LEU | 0 | 0.023 | 0.013 | 12.942 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 542 | GLY | 0 | 0.023 | -0.004 | 14.436 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 543 | LEU | 0 | -0.012 | 0.009 | 15.325 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 544 | LEU | 0 | 0.001 | 0.001 | 9.386 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 545 | LEU | 0 | -0.004 | 0.013 | 11.351 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 546 | ALA | 0 | -0.044 | -0.019 | 13.050 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 547 | ALA | 0 | -0.008 | -0.012 | 12.451 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 548 | THR | 0 | -0.053 | -0.031 | 8.338 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 549 | GLY | 0 | -0.002 | 0.019 | 10.986 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 550 | ASN | 0 | -0.037 | -0.035 | 9.601 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 551 | LEU | 0 | 0.013 | 0.011 | 13.501 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 552 | ASN | 0 | 0.043 | -0.001 | 16.439 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 553 | ALA | 0 | 0.045 | 0.027 | 15.166 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 554 | TYR | 0 | 0.003 | 0.005 | 14.996 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 555 | LEU | 0 | -0.002 | -0.014 | 16.827 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 556 | GLN | 0 | -0.017 | -0.009 | 20.275 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 557 | GLN | 0 | -0.033 | -0.010 | 14.715 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 558 | GLY | 0 | 0.026 | 0.022 | 19.816 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 559 | CYS | 0 | -0.051 | -0.022 | 19.274 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 560 | LYS | 1 | 0.939 | 0.963 | 15.000 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 561 | LEU | 0 | -0.017 | -0.005 | 12.607 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 562 | SER | 0 | 0.004 | 0.014 | 17.236 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |