FMODB ID: GQK11
Calculation Name: 2ILR-A-Xray311
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2ILR
Chain ID: A
UniProt ID: Q9HB96
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 258 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -3115970.659722 |
---|---|
FMO2-HF: Nuclear repulsion | 3015743.467269 |
FMO2-HF: Total energy | -100227.192453 |
FMO2-MP2: Total energy | -100512.565905 |
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:274:ACE )
Summations of interaction energy for
fragment #1(A:274:ACE )
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. |
1.14 | 2.59 | -0.005 | -0.667 | -0.777 | -0.002 |
Interaction energy analysis for fragmet #1(A:274:ACE )
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 | 276 | GLU | -1 | -0.882 | -0.948 | 3.849 | -0.409 | 0.909 | -0.005 | -0.641 | -0.671 | -0.002 |
4 | A | 277 | SER | 0 | -0.092 | -0.025 | 4.417 | 0.264 | 0.334 | 0.000 | -0.010 | -0.060 | 0.000 |
5 | A | 278 | LEU | 0 | -0.004 | 0.008 | 5.508 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 279 | GLU | -1 | -0.905 | -0.946 | 6.202 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 280 | LEU | 0 | -0.008 | -0.003 | 8.257 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 281 | PRO | 0 | 0.050 | 0.035 | 10.465 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 282 | LYS | 1 | 1.008 | 0.994 | 13.959 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 283 | ALA | 0 | 0.070 | 0.035 | 15.636 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 284 | ILE | 0 | -0.014 | -0.007 | 12.473 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 285 | GLN | 0 | -0.063 | -0.049 | 10.659 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 286 | ASP | -1 | -0.899 | -0.945 | 12.872 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 287 | GLN | 0 | -0.062 | -0.031 | 16.379 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 288 | LEU | 0 | 0.026 | 0.025 | 10.077 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 289 | PRO | 0 | 0.027 | 0.010 | 14.702 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 290 | ARG | 1 | 0.933 | 0.964 | 16.651 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 291 | LEU | 0 | 0.025 | 0.014 | 15.634 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 292 | GLN | 0 | -0.010 | -0.014 | 11.417 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 293 | GLN | 0 | -0.053 | -0.017 | 16.954 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 294 | LEU | 0 | 0.008 | -0.008 | 20.519 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 295 | LEU | 0 | 0.018 | 0.028 | 16.545 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 296 | LYS | 1 | 0.884 | 0.933 | 20.501 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 297 | THR | 0 | -0.064 | -0.049 | 21.798 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 298 | LEU | 0 | -0.013 | 0.004 | 22.540 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 299 | GLU | -1 | -0.854 | -0.906 | 21.324 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 300 | GLU | -1 | -0.906 | -0.918 | 25.156 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 301 | NME | 0 | -0.037 | -0.009 | 27.843 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 307 | ACE | 0 | -0.009 | -0.017 | 32.397 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 308 | ALA | 0 | -0.017 | -0.024 | 31.524 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 309 | PRO | 0 | -0.002 | 0.021 | 26.216 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 310 | PRO | 0 | 0.010 | 0.029 | 24.398 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 311 | VAL | 0 | 0.052 | 0.007 | 25.010 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 312 | GLU | -1 | -0.869 | -0.952 | 20.831 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 313 | LEU | 0 | -0.011 | -0.001 | 20.194 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 314 | GLN | 0 | -0.030 | -0.033 | 21.528 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 315 | LEU | 0 | 0.014 | 0.000 | 18.972 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 316 | LEU | 0 | -0.021 | 0.002 | 17.015 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 317 | HIS | 0 | -0.062 | -0.035 | 18.380 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 318 | GLU | -1 | -0.962 | -0.974 | 17.501 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 319 | CYS | 0 | -0.102 | -0.037 | 14.648 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 320 | SER | 0 | 0.035 | 0.020 | 14.135 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 321 | PRO | 0 | 0.068 | 0.003 | 14.915 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 322 | SER | 0 | 0.020 | 0.008 | 11.253 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 323 | GLN | 0 | -0.010 | -0.014 | 10.235 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 324 | MET | 0 | 0.009 | 0.019 | 10.918 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 325 | ASP | -1 | -0.937 | -0.969 | 9.239 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 326 | LEU | 0 | 0.006 | 0.015 | 4.344 | 0.001 | 0.063 | 0.000 | -0.016 | -0.046 | 0.000 |
49 | A | 327 | LEU | 0 | 0.010 | -0.005 | 7.780 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 328 | CYS | 0 | -0.047 | -0.041 | 10.483 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 329 | ALA | 0 | 0.025 | 0.023 | 7.064 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 330 | GLN | 0 | -0.036 | -0.031 | 5.352 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 331 | LEU | 0 | -0.052 | -0.017 | 8.871 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 332 | GLN | 0 | -0.013 | 0.000 | 10.515 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 333 | LEU | 0 | 0.023 | 0.014 | 12.797 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 334 | PRO | 0 | -0.062 | -0.032 | 12.926 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 335 | GLN | 0 | -0.051 | -0.037 | 14.741 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 336 | LEU | 0 | -0.006 | 0.036 | 17.225 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 337 | SER | 0 | 0.024 | -0.006 | 20.019 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 338 | ASP | -1 | -0.831 | -0.932 | 23.585 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 339 | LEU | 0 | -0.055 | -0.028 | 25.874 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 340 | GLY | 0 | 0.061 | 0.027 | 23.684 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 341 | LEU | 0 | 0.007 | 0.006 | 21.260 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 342 | LEU | 0 | 0.001 | -0.003 | 23.552 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 343 | ARG | 1 | 0.861 | 0.921 | 26.382 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 344 | LEU | 0 | 0.053 | 0.034 | 19.346 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 345 | CYS | 0 | -0.017 | -0.008 | 23.985 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 346 | THR | 0 | -0.018 | -0.008 | 25.332 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 347 | TRP | 0 | 0.015 | -0.011 | 23.902 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 348 | LEU | 0 | -0.001 | -0.006 | 20.753 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 349 | LEU | 0 | -0.057 | -0.023 | 25.005 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 350 | ALA | 0 | -0.030 | -0.013 | 28.357 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 351 | LEU | 0 | -0.053 | -0.008 | 22.792 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 352 | SER | 0 | -0.001 | 0.018 | 27.615 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 353 | PRO | 0 | 0.035 | 0.011 | 27.097 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 354 | ASP | -1 | -0.864 | -0.934 | 27.178 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 355 | LEU | 0 | -0.048 | -0.019 | 21.075 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 356 | SER | 0 | 0.062 | 0.018 | 21.526 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 357 | LEU | 0 | 0.092 | 0.041 | 22.939 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 358 | SER | 0 | 0.003 | -0.003 | 19.377 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 359 | ASN | 0 | 0.065 | 0.024 | 17.530 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 360 | ALA | 0 | 0.025 | 0.020 | 18.697 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 361 | THR | 0 | -0.053 | -0.025 | 18.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 362 | VAL | 0 | -0.018 | -0.009 | 13.621 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 363 | LEU | 0 | 0.057 | 0.014 | 15.996 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 364 | THR | 0 | -0.005 | 0.005 | 17.637 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 365 | ARG | 1 | 0.867 | 0.926 | 16.411 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 366 | SER | 0 | 0.032 | 0.021 | 13.781 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 367 | LEU | 0 | -0.023 | -0.014 | 15.347 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 368 | PHE | 0 | -0.006 | -0.029 | 18.570 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 369 | LEU | 0 | 0.003 | 0.015 | 16.713 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 370 | GLY | 0 | 0.027 | 0.012 | 17.596 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 371 | ARG | 1 | 0.900 | 0.948 | 18.418 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 372 | ILE | 0 | 0.001 | -0.001 | 21.540 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 373 | LEU | 0 | -0.010 | -0.020 | 19.024 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 374 | SER | 0 | -0.012 | 0.001 | 20.752 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 375 | LEU | 0 | -0.100 | -0.020 | 23.265 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 376 | THR | 0 | 0.042 | 0.020 | 26.813 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 377 | SER | 0 | -0.053 | -0.028 | 29.705 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 378 | SER | 0 | 0.037 | 0.009 | 30.634 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 379 | ALA | 0 | 0.019 | 0.021 | 28.985 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 380 | SER | 0 | 0.027 | 0.007 | 28.895 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 381 | ARG | 1 | 1.013 | 0.994 | 31.227 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 382 | LEU | 0 | -0.029 | -0.009 | 29.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 383 | LEU | 0 | 0.059 | 0.053 | 24.609 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 384 | THR | 0 | 0.026 | 0.003 | 27.953 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 385 | THR | 0 | -0.039 | -0.030 | 30.626 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 386 | ALA | 0 | 0.014 | 0.000 | 26.031 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 387 | LEU | 0 | 0.019 | 0.008 | 25.246 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 388 | THR | 0 | -0.033 | -0.030 | 27.419 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 389 | SER | 0 | -0.019 | -0.001 | 29.894 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 390 | PHE | 0 | 0.021 | 0.002 | 22.820 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 391 | ALA | 0 | 0.021 | 0.000 | 27.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 392 | ALA | 0 | -0.010 | 0.007 | 29.006 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 393 | LYS | 1 | 0.902 | 0.975 | 29.445 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 394 | TYR | 0 | 0.014 | 0.014 | 26.019 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 395 | THR | 0 | 0.016 | -0.007 | 27.451 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 396 | TYR | 0 | 0.075 | 0.021 | 27.264 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 397 | PRO | 0 | -0.004 | 0.019 | 24.011 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 398 | VAL | 0 | 0.026 | 0.028 | 24.011 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 399 | CYS | 0 | -0.017 | -0.004 | 24.819 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 400 | SER | 0 | -0.002 | -0.039 | 25.119 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 401 | ALA | 0 | -0.045 | -0.014 | 20.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 402 | LEU | 0 | -0.004 | -0.006 | 21.081 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 403 | LEU | 0 | -0.002 | 0.018 | 23.133 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 404 | ASP | -1 | -0.792 | -0.897 | 22.661 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 405 | PRO | 0 | -0.036 | -0.015 | 19.336 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 406 | VAL | 0 | 0.016 | 0.005 | 21.448 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 407 | LEU | 0 | -0.002 | 0.001 | 23.965 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 408 | GLN | 0 | -0.073 | -0.048 | 22.514 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 409 | ALA | 0 | -0.003 | 0.022 | 22.117 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 410 | PRO | 0 | -0.062 | -0.035 | 22.485 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 411 | GLY | 0 | -0.004 | -0.009 | 25.581 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 412 | THR | 0 | -0.031 | 0.004 | 25.762 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 413 | GLY | 0 | 0.084 | 0.020 | 28.200 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 414 | PRO | 0 | 0.009 | -0.011 | 31.114 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 415 | ALA | 0 | 0.031 | 0.030 | 30.148 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 416 | GLN | 0 | 0.001 | 0.013 | 26.063 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 417 | THR | 0 | 0.018 | -0.012 | 28.883 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 418 | GLU | -1 | -0.911 | -0.958 | 31.530 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 419 | LEU | 0 | -0.010 | -0.002 | 27.558 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 420 | LEU | 0 | 0.007 | 0.001 | 26.487 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 421 | CYS | 0 | -0.048 | -0.021 | 30.406 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 422 | CYS | 0 | -0.055 | -0.021 | 32.865 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 423 | LEU | 0 | 0.006 | -0.009 | 27.508 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 424 | VAL | 0 | 0.000 | -0.001 | 31.692 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 425 | LYS | 1 | 0.921 | 0.970 | 33.797 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 426 | MET | 0 | -0.059 | -0.004 | 32.502 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 427 | GLU | -1 | -0.921 | -0.962 | 36.234 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 428 | SER | 0 | 0.019 | 0.004 | 33.721 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 429 | LEU | 0 | -0.070 | -0.027 | 31.838 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 430 | GLU | -1 | -0.893 | -0.953 | 34.988 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 431 | PRO | 0 | 0.031 | 0.000 | 36.714 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 432 | ASP | -1 | -0.820 | -0.905 | 36.443 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 433 | ALA | 0 | -0.009 | -0.011 | 32.418 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 434 | GLN | 0 | -0.069 | -0.037 | 33.242 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 435 | VAL | 0 | 0.042 | 0.027 | 35.412 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 436 | LEU | 0 | -0.052 | -0.025 | 30.798 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 437 | MET | 0 | -0.011 | -0.004 | 28.021 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 438 | LEU | 0 | -0.004 | 0.000 | 31.704 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 439 | GLY | 0 | -0.037 | -0.026 | 33.308 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 440 | GLN | 0 | -0.041 | -0.031 | 24.996 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 441 | ILE | 0 | 0.026 | -0.008 | 29.681 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 442 | LEU | 0 | -0.071 | -0.036 | 31.488 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 443 | GLU | -1 | -0.934 | -0.949 | 29.241 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 444 | LEU | 0 | -0.019 | 0.014 | 26.352 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 445 | PRO | 0 | -0.026 | -0.026 | 28.044 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 446 | TRP | 0 | -0.061 | -0.049 | 31.089 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 447 | LYS | 1 | 0.957 | 0.983 | 27.192 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 448 | GLU | -1 | -0.902 | -0.965 | 34.340 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 449 | GLU | -1 | -0.874 | -0.945 | 30.685 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 450 | THR | 0 | 0.015 | 0.003 | 31.525 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 451 | PHE | 0 | -0.028 | -0.007 | 33.163 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 452 | LEU | 0 | 0.001 | 0.007 | 35.066 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 453 | VAL | 0 | 0.008 | 0.001 | 31.316 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 454 | LEU | 0 | 0.018 | 0.011 | 34.527 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 455 | GLN | 0 | -0.067 | -0.044 | 36.360 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 456 | SER | 0 | -0.026 | -0.021 | 36.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 457 | LEU | 0 | 0.000 | 0.009 | 34.294 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 458 | LEU | 0 | -0.016 | -0.022 | 37.819 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 459 | GLU | -1 | -0.903 | -0.950 | 40.992 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 460 | ARG | 1 | 0.792 | 0.885 | 36.957 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 461 | GLN | 0 | -0.056 | -0.013 | 42.485 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 462 | VAL | 0 | -0.009 | 0.019 | 38.056 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 463 | GLU | -1 | -0.891 | -0.958 | 41.498 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 464 | MET | 0 | -0.043 | -0.017 | 39.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 465 | THR | 0 | 0.047 | 0.038 | 40.503 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 466 | PRO | 0 | 0.087 | 0.027 | 42.753 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 467 | GLU | -1 | -0.881 | -0.940 | 40.650 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 468 | LYS | 1 | 0.960 | 0.973 | 34.234 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 469 | PHE | 0 | 0.073 | 0.013 | 39.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 470 | SER | 0 | -0.043 | -0.023 | 42.695 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 471 | VAL | 0 | 0.026 | 0.021 | 36.301 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 472 | LEU | 0 | -0.001 | 0.009 | 39.363 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 473 | MET | 0 | -0.023 | -0.009 | 40.414 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 474 | GLU | -1 | -0.857 | -0.912 | 40.695 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 475 | LYS | 1 | 0.809 | 0.895 | 33.324 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 476 | LEU | 0 | -0.030 | -0.018 | 40.084 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 477 | CYS | 0 | -0.070 | -0.020 | 42.547 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 478 | LYS | 1 | 0.880 | 0.966 | 41.601 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 479 | LYS | 1 | 0.947 | 0.977 | 35.369 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 480 | GLY | 0 | 0.026 | -0.003 | 39.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 481 | LEU | 0 | 0.022 | 0.000 | 41.581 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 482 | ALA | 0 | 0.001 | 0.001 | 37.740 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 483 | ALA | 0 | -0.020 | -0.005 | 39.039 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 484 | THR | 0 | 0.014 | 0.004 | 39.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 485 | THR | 0 | 0.000 | -0.009 | 42.150 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 486 | SER | 0 | 0.057 | 0.042 | 40.112 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 487 | MET | 0 | 0.037 | 0.011 | 42.994 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 488 | ALA | 0 | 0.018 | 0.008 | 39.306 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 489 | TYR | 0 | 0.013 | -0.003 | 41.007 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 490 | ALA | 0 | 0.001 | 0.005 | 42.240 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 491 | LYS | 1 | 0.981 | 0.963 | 43.530 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 492 | LEU | 0 | 0.011 | 0.028 | 39.155 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 493 | MET | 0 | 0.014 | -0.001 | 42.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 494 | LEU | 0 | -0.020 | -0.011 | 45.692 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 495 | THR | 0 | 0.015 | 0.045 | 43.682 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 496 | VAL | 0 | 0.014 | 0.015 | 43.348 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 497 | MET | 0 | -0.045 | -0.016 | 46.186 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 498 | THR | 0 | -0.076 | -0.044 | 49.456 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 499 | LYS | 1 | 0.961 | 0.972 | 46.020 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 500 | TYR | 0 | -0.029 | -0.009 | 42.781 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 501 | GLN | 0 | -0.010 | -0.006 | 48.422 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 502 | ALA | 0 | 0.000 | -0.005 | 51.734 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 503 | ASN | 0 | -0.011 | 0.009 | 46.357 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 504 | ILE | 0 | -0.079 | -0.025 | 48.854 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 505 | THR | 0 | 0.029 | 0.016 | 50.169 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 506 | GLU | -1 | -0.711 | -0.826 | 52.476 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 507 | THR | 0 | -0.004 | -0.015 | 50.767 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 508 | GLN | 0 | 0.044 | 0.021 | 46.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 509 | ARG | 1 | 0.852 | 0.896 | 50.178 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 510 | LEU | 0 | -0.016 | -0.011 | 52.984 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 511 | GLY | 0 | 0.036 | 0.020 | 49.705 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 512 | LEU | 0 | 0.021 | -0.014 | 47.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 513 | ALA | 0 | -0.068 | -0.042 | 50.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 514 | MET | 0 | -0.013 | -0.003 | 51.287 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 515 | ALA | 0 | -0.007 | 0.008 | 47.544 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 516 | LEU | 0 | -0.058 | -0.044 | 49.496 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 517 | GLU | -1 | -1.020 | -0.992 | 51.941 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 518 | PRO | 0 | 0.026 | 0.017 | 51.086 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 519 | ASN | 0 | -0.030 | -0.030 | 53.669 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 520 | THR | 0 | -0.028 | -0.014 | 49.239 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 521 | THR | 0 | 0.045 | 0.031 | 48.562 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 522 | PHE | 0 | 0.038 | 0.018 | 46.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 523 | LEU | 0 | -0.013 | -0.022 | 47.852 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 524 | ARG | 1 | 1.020 | 1.026 | 51.676 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 525 | LYS | 1 | 0.967 | 0.978 | 54.101 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 526 | SER | 0 | 0.039 | 0.014 | 52.940 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 527 | LEU | 0 | 0.042 | 0.035 | 48.948 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 528 | LYS | 1 | 0.925 | 0.969 | 53.078 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 529 | ALA | 0 | -0.026 | -0.005 | 56.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 530 | ALA | 0 | 0.039 | 0.012 | 52.986 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 531 | LEU | 0 | 0.013 | -0.005 | 53.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 532 | LYS | 1 | 0.905 | 0.942 | 55.481 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 533 | HIS | 0 | -0.055 | -0.021 | 56.318 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 534 | LEU | 0 | 0.022 | 0.015 | 52.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 535 | GLY | 0 | -0.081 | -0.023 | 56.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 536 | NME | 0 | -0.015 | -0.001 | 59.854 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |