![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QYLGY
Calculation Name: 5NGO-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5NGO
Chain ID: A
UniProt ID: Q8RY59
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 180 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1925427.494683 |
---|---|
FMO2-HF: Nuclear repulsion | 1853819.202695 |
FMO2-HF: Total energy | -71608.291988 |
FMO2-MP2: Total energy | -71813.375531 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027454/ligand_interaction/ligand_F027454.png)
Ligand Interaction
![ligand interaction](./Kdata/F027454/ligand_interaction/ligand_interaction_F027454.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:273:LEU)
Summations of interaction energy for
fragment #1(A:273:LEU)
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. |
-4.537 | 2.252 | 11.383 | -5.224 | -12.944 | -0.01 |
Interaction energy analysis for fragmet #1(A:273:LEU)
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 | 275 | LYS | 1 | 0.974 | 0.958 | 3.046 | -0.924 | 2.732 | 0.189 | -2.068 | -1.776 | 0.005 |
4 | A | 276 | ASP | -1 | -0.884 | -0.943 | 5.780 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 277 | ALA | 0 | -0.002 | 0.001 | 2.310 | -0.457 | 0.066 | 1.309 | -0.500 | -1.332 | -0.001 |
6 | A | 278 | VAL | 0 | -0.001 | 0.015 | 2.672 | -0.760 | 0.261 | 0.397 | -0.244 | -1.174 | 0.000 |
7 | A | 279 | LYS | 1 | 0.973 | 0.982 | 4.253 | 0.268 | 0.392 | 0.000 | -0.019 | -0.104 | 0.000 |
8 | A | 280 | LYS | 1 | 0.931 | 0.963 | 6.766 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 281 | MET | 0 | 0.033 | 0.017 | 2.209 | 1.113 | -1.715 | 5.621 | -0.516 | -2.277 | 0.004 |
10 | A | 282 | PHE | 0 | 0.022 | 0.011 | 7.038 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 283 | ALA | 0 | -0.023 | 0.004 | 9.266 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 284 | VAL | 0 | -0.021 | -0.015 | 9.783 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 285 | GLY | 0 | 0.040 | 0.021 | 10.999 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 286 | THR | 0 | -0.049 | -0.052 | 12.310 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 287 | ALA | 0 | 0.034 | 0.021 | 14.927 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 288 | SER | 0 | -0.020 | -0.011 | 17.166 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 289 | LEU | 0 | -0.061 | -0.025 | 17.503 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 290 | GLY | 0 | -0.011 | 0.007 | 20.326 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 291 | HIS | 0 | -0.029 | -0.019 | 19.725 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 292 | VAL | 0 | 0.016 | 0.013 | 15.387 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 293 | PRO | 0 | -0.053 | -0.014 | 16.307 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 294 | VAL | 0 | 0.015 | -0.007 | 11.473 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 295 | LEU | 0 | -0.064 | -0.042 | 14.781 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 296 | ASP | -1 | -0.893 | -0.953 | 13.940 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 297 | VAL | 0 | -0.030 | -0.009 | 7.160 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 298 | GLY | 0 | 0.008 | 0.015 | 10.306 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 299 | ARG | 1 | 0.927 | 0.952 | 5.678 | 1.766 | 1.766 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 300 | PHE | 0 | 0.000 | 0.013 | 9.292 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 301 | SER | 0 | -0.001 | -0.006 | 10.705 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 302 | SER | 0 | -0.012 | -0.013 | 12.820 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 303 | GLU | -1 | -0.799 | -0.902 | 15.295 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 304 | ILE | 0 | 0.012 | 0.007 | 17.551 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 305 | ALA | 0 | -0.029 | -0.026 | 12.383 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 306 | GLU | -1 | -0.933 | -0.960 | 12.921 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 307 | ALA | 0 | 0.013 | 0.007 | 14.016 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 308 | ARG | 1 | 0.877 | 0.924 | 14.405 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 309 | LEU | 0 | -0.009 | 0.005 | 8.763 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 310 | ALA | 0 | -0.003 | -0.008 | 12.447 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 311 | LEU | 0 | -0.031 | -0.003 | 15.087 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 312 | PHE | 0 | 0.015 | 0.004 | 10.338 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 313 | GLN | 0 | 0.002 | -0.025 | 10.059 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 314 | LYS | 1 | 0.935 | 0.973 | 14.007 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 315 | GLN | 0 | 0.035 | 0.020 | 16.836 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 316 | VAL | 0 | -0.006 | 0.000 | 12.501 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 317 | GLU | -1 | -0.948 | -0.978 | 15.907 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 318 | ILE | 0 | -0.020 | -0.008 | 18.503 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 319 | THR | 0 | 0.036 | 0.011 | 17.962 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 320 | LYS | 1 | 0.949 | 0.980 | 16.728 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 321 | LYS | 1 | 0.872 | 0.931 | 19.256 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 322 | HIS | 0 | -0.004 | 0.016 | 22.695 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 323 | ARG | 1 | 0.827 | 0.910 | 20.733 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 324 | GLY | 0 | -0.023 | 0.004 | 21.757 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 325 | ASP | -1 | -0.909 | -0.973 | 15.602 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 326 | ALA | 0 | -0.029 | -0.014 | 14.354 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 327 | ASN | 0 | 0.000 | 0.023 | 13.400 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 328 | VAL | 0 | -0.009 | -0.012 | 8.260 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 329 | ARG | 1 | 0.895 | 0.932 | 7.875 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 330 | TYR | 0 | 0.000 | -0.003 | 2.828 | -1.756 | 0.448 | 3.526 | -1.290 | -4.440 | -0.015 |
59 | A | 331 | ALA | 0 | 0.006 | -0.003 | 5.953 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 332 | TRP | 0 | -0.045 | -0.033 | 6.545 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 333 | LEU | 0 | 0.023 | 0.013 | 10.430 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 334 | PRO | 0 | 0.018 | -0.006 | 13.245 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 335 | ALA | 0 | 0.002 | 0.004 | 15.433 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 336 | LYS | 1 | 1.005 | 0.998 | 17.204 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 337 | ARG | 1 | 0.983 | 0.979 | 19.434 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 338 | GLU | -1 | -0.968 | -0.987 | 20.736 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 339 | VAL | 0 | -0.017 | 0.008 | 18.359 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 340 | LEU | 0 | -0.041 | -0.024 | 15.223 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 341 | SER | 0 | -0.029 | -0.015 | 17.974 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 342 | ALA | 0 | 0.055 | 0.026 | 20.581 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 343 | VAL | 0 | -0.055 | -0.025 | 15.160 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 344 | MET | 0 | 0.027 | 0.039 | 12.645 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 345 | MET | 0 | 0.010 | 0.017 | 17.546 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 346 | GLN | 0 | -0.011 | -0.017 | 21.004 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 347 | GLY | 0 | 0.001 | 0.020 | 19.057 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 348 | LEU | 0 | 0.046 | 0.007 | 14.985 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 349 | GLY | 0 | 0.026 | 0.013 | 18.927 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 350 | VAL | 0 | -0.006 | 0.018 | 21.086 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 351 | GLY | 0 | 0.000 | -0.027 | 23.596 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 352 | GLY | 0 | 0.016 | 0.005 | 25.253 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 353 | ALA | 0 | -0.066 | -0.028 | 23.221 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 354 | PHE | 0 | 0.004 | -0.004 | 16.743 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 355 | ILE | 0 | -0.077 | -0.009 | 20.524 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 356 | ARG | 1 | 0.967 | 0.987 | 20.750 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 357 | LYS | 1 | 0.975 | 0.989 | 24.254 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 358 | SER | 0 | -0.063 | -0.044 | 23.724 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 359 | ILE | 0 | -0.056 | -0.055 | 25.706 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 360 | TYR | 0 | 0.050 | 0.014 | 23.004 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 361 | GLY | 0 | 0.085 | 0.081 | 25.586 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 362 | VAL | 0 | -0.110 | -0.074 | 25.392 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 363 | GLY | 0 | 0.073 | 0.030 | 22.172 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 364 | ILE | 0 | -0.024 | -0.021 | 16.383 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 365 | HIS | 0 | -0.020 | 0.015 | 18.183 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 366 | LEU | 0 | -0.021 | -0.012 | 11.936 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 367 | THR | 0 | -0.002 | 0.019 | 12.652 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 368 | ALA | 0 | 0.054 | 0.037 | 11.006 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 369 | ALA | 0 | 0.012 | -0.016 | 6.326 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 370 | ASP | -1 | -0.859 | -0.911 | 8.147 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 371 | CYS | 0 | -0.033 | -0.011 | 10.600 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 372 | PRO | 0 | -0.002 | 0.008 | 10.215 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 373 | TYR | 0 | 0.016 | -0.013 | 12.935 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 374 | PHE | 0 | -0.043 | -0.011 | 16.170 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 375 | SER | 0 | -0.010 | -0.019 | 15.226 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 376 | ALA | 0 | 0.039 | 0.022 | 15.874 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 377 | ARG | 1 | 0.934 | 0.949 | 17.074 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 378 | TYR | 0 | -0.042 | -0.017 | 19.751 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 379 | CYS | 0 | -0.048 | 0.011 | 16.433 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 380 | ASP | -1 | -0.877 | -0.935 | 19.242 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 381 | VAL | 0 | -0.075 | -0.026 | 21.451 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 382 | ASP | -1 | -0.800 | -0.886 | 22.581 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 383 | GLU | -1 | -0.920 | -0.980 | 24.588 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 384 | ASN | 0 | -0.009 | 0.009 | 24.508 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 385 | GLY | 0 | -0.034 | -0.035 | 24.602 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 386 | VAL | 0 | -0.077 | -0.037 | 18.725 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 387 | ARG | 1 | 0.893 | 0.962 | 18.040 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 388 | TYR | 0 | -0.017 | -0.050 | 15.186 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 389 | MET | 0 | 0.026 | 0.032 | 11.242 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 390 | VAL | 0 | -0.031 | -0.013 | 10.038 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 391 | LEU | 0 | -0.017 | 0.006 | 3.108 | -0.440 | 0.060 | 0.191 | -0.114 | -0.576 | 0.000 |
120 | A | 392 | CYS | 0 | -0.026 | -0.017 | 7.074 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 393 | ARG | 1 | 0.862 | 0.931 | 4.675 | 0.358 | 0.476 | -0.001 | -0.001 | -0.115 | 0.000 |
122 | A | 394 | VAL | 0 | 0.028 | 0.001 | 7.764 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 395 | ILE | 0 | -0.045 | -0.005 | 11.082 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 396 | MET | 0 | -0.027 | -0.015 | 12.747 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 397 | GLY | 0 | 0.030 | 0.028 | 15.128 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 398 | ASN | 0 | -0.014 | -0.012 | 17.563 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 399 | MET | 0 | -0.048 | -0.019 | 15.250 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 400 | GLU | -1 | -0.748 | -0.855 | 19.651 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 401 | LEU | 0 | -0.004 | -0.002 | 21.776 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 402 | LEU | 0 | -0.031 | -0.013 | 21.592 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 403 | ARG | 1 | 0.964 | 0.974 | 24.882 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 404 | GLY | 0 | -0.027 | -0.010 | 27.331 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 405 | ASP | -1 | -0.861 | -0.919 | 28.740 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 406 | LYS | 1 | 0.923 | 0.945 | 29.077 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 407 | ALA | 0 | -0.062 | -0.033 | 30.261 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 408 | GLN | 0 | -0.019 | 0.011 | 26.802 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 409 | PHE | 0 | -0.026 | -0.030 | 26.839 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 410 | PHE | 0 | -0.059 | -0.037 | 25.882 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 411 | SER | 0 | 0.017 | 0.012 | 24.920 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 412 | GLY | 0 | 0.025 | 0.001 | 26.066 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 413 | GLY | 0 | -0.013 | -0.005 | 27.581 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 414 | GLU | -1 | -0.950 | -0.965 | 27.236 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 415 | GLU | -1 | -0.915 | -0.962 | 26.967 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 416 | TYR | 0 | -0.034 | -0.011 | 23.449 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 417 | ASP | -1 | -0.829 | -0.889 | 19.649 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 418 | ASN | 0 | -0.029 | -0.030 | 16.756 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 419 | GLY | 0 | 0.043 | 0.018 | 19.579 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 420 | VAL | 0 | -0.041 | -0.038 | 16.816 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 421 | ASP | -1 | -0.765 | -0.884 | 18.857 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 422 | ASP | -1 | -0.860 | -0.915 | 19.395 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 423 | ILE | 0 | -0.009 | -0.025 | 18.512 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 424 | GLU | -1 | -0.981 | -0.976 | 17.969 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 425 | SER | 0 | -0.029 | -0.020 | 16.570 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 426 | PRO | 0 | -0.049 | -0.013 | 14.055 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 427 | LYS | 1 | 0.952 | 0.969 | 14.896 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 428 | ASN | 0 | -0.150 | -0.097 | 15.411 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 429 | TYR | 0 | 0.055 | 0.019 | 10.731 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 430 | ILE | 0 | -0.013 | -0.007 | 16.181 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 431 | VAL | 0 | -0.005 | 0.003 | 15.387 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 432 | TRP | 0 | 0.058 | 0.038 | 18.598 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 433 | ASN | 0 | 0.055 | -0.001 | 21.404 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 434 | ILE | 0 | -0.004 | -0.003 | 22.836 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 435 | ASN | 0 | 0.041 | 0.021 | 19.199 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 436 | MET | 0 | -0.065 | -0.003 | 18.167 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 437 | ASN | 0 | -0.015 | -0.026 | 17.197 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 438 | THR | 0 | -0.039 | -0.018 | 17.795 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 439 | HIS | 0 | 0.082 | 0.036 | 15.445 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 440 | ILE | 0 | 0.010 | 0.005 | 11.980 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 441 | PHE | 0 | 0.012 | 0.004 | 7.750 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 442 | PRO | 0 | -0.018 | -0.012 | 9.018 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 443 | GLU | -1 | -0.813 | -0.891 | 4.514 | -2.344 | -2.181 | -0.001 | -0.018 | -0.144 | 0.000 |
172 | A | 444 | PHE | 0 | -0.009 | -0.030 | 3.063 | -0.930 | 0.378 | 0.152 | -0.454 | -1.006 | -0.003 |
173 | A | 445 | VAL | 0 | -0.007 | 0.009 | 7.749 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 446 | VAL | 0 | 0.005 | 0.009 | 8.432 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 447 | ARG | 1 | 0.948 | 0.977 | 11.099 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 448 | PHE | 0 | -0.001 | -0.011 | 14.278 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 449 | LYS | 1 | 0.951 | 0.990 | 16.360 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 450 | LEU | 0 | 0.024 | 0.007 | 18.087 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 451 | SER | 0 | 0.037 | 0.026 | 21.450 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 452 | ASN | 0 | 0.002 | 0.001 | 25.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |