![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 49YVN
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 | OptAll |
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 | -1934435.615803 |
---|---|
FMO2-HF: Nuclear repulsion | 1862826.015365 |
FMO2-HF: Total energy | -71609.600438 |
FMO2-MP2: Total energy | -71814.906294 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027452/ligand_interaction/ligand_F027452.png)
Ligand Interaction
![ligand interaction](./Kdata/F027452/ligand_interaction/ligand_interaction_F027452.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. |
-7.678 | 0.189 | 5.239 | -3.364 | -9.745 | -0.014 |
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 | 0.963 | 0.956 | 3.155 | -1.207 | 0.835 | 0.106 | -1.074 | -1.075 | 0.000 |
4 | A | 276 | ASP | -1 | -0.794 | -0.888 | 5.662 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 277 | ALA | 0 | -0.008 | -0.006 | 2.971 | -0.509 | 0.129 | 0.133 | -0.164 | -0.608 | 0.000 |
6 | A | 278 | VAL | 0 | 0.009 | 0.011 | 2.460 | -0.931 | -0.073 | 1.063 | -0.394 | -1.527 | 0.000 |
7 | A | 279 | LYS | 1 | 0.865 | 0.924 | 4.398 | 0.263 | 0.377 | 0.000 | -0.021 | -0.094 | 0.000 |
8 | A | 280 | LYS | 1 | 0.856 | 0.931 | 7.323 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 281 | MET | 0 | 0.007 | 0.007 | 2.383 | -0.495 | -0.274 | 1.423 | -0.212 | -1.432 | 0.001 |
10 | A | 282 | PHE | 0 | 0.042 | 0.018 | 6.826 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 283 | ALA | 0 | -0.005 | 0.018 | 9.133 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 284 | VAL | 0 | -0.009 | -0.018 | 9.686 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 285 | GLY | 0 | 0.046 | 0.037 | 10.784 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 286 | THR | 0 | -0.079 | -0.072 | 12.011 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 287 | ALA | 0 | 0.034 | 0.025 | 14.816 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 288 | SER | 0 | -0.012 | -0.002 | 17.020 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 289 | LEU | 0 | -0.064 | -0.025 | 17.793 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 290 | GLY | 0 | -0.024 | -0.005 | 20.476 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 291 | HIS | 0 | -0.012 | -0.015 | 19.810 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 292 | VAL | 0 | 0.021 | 0.010 | 15.558 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 293 | PRO | 0 | -0.044 | -0.008 | 16.259 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 294 | VAL | 0 | 0.016 | -0.003 | 11.640 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 295 | LEU | 0 | -0.065 | -0.037 | 14.899 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 296 | ASP | -1 | -0.811 | -0.893 | 13.682 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 297 | VAL | 0 | -0.020 | -0.010 | 7.231 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 298 | GLY | 0 | 0.048 | 0.036 | 9.979 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 299 | ARG | 1 | 0.871 | 0.908 | 6.211 | 0.680 | 0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 300 | PHE | 0 | -0.020 | 0.001 | 9.224 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 301 | SER | 0 | -0.014 | -0.037 | 10.898 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 302 | SER | 0 | -0.029 | -0.014 | 13.065 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 303 | GLU | -1 | -0.865 | -0.925 | 15.780 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 304 | ILE | 0 | 0.008 | 0.006 | 17.799 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 305 | ALA | 0 | 0.004 | -0.002 | 12.815 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 306 | GLU | -1 | -0.794 | -0.887 | 12.438 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 307 | ALA | 0 | 0.003 | 0.006 | 13.938 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 308 | ARG | 1 | 0.838 | 0.907 | 14.975 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 309 | LEU | 0 | -0.010 | 0.009 | 8.774 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 310 | ALA | 0 | -0.004 | -0.007 | 12.400 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 311 | LEU | 0 | -0.021 | -0.002 | 14.929 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 312 | PHE | 0 | 0.019 | 0.007 | 10.171 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 313 | GLN | 0 | 0.020 | -0.008 | 9.354 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 314 | LYS | 1 | 0.890 | 0.937 | 13.725 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 315 | GLN | 0 | 0.044 | 0.030 | 16.703 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 316 | VAL | 0 | -0.013 | -0.005 | 11.966 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 317 | GLU | -1 | -0.842 | -0.903 | 15.363 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 318 | ILE | 0 | -0.029 | -0.005 | 18.111 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 319 | THR | 0 | 0.030 | 0.001 | 17.568 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 320 | LYS | 1 | 0.831 | 0.912 | 15.655 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 321 | LYS | 1 | 0.818 | 0.888 | 18.999 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 322 | HIS | 0 | -0.013 | 0.013 | 22.308 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 323 | ARG | 1 | 0.790 | 0.866 | 20.442 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 324 | GLY | 0 | 0.006 | 0.024 | 21.705 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 325 | ASP | -1 | -0.843 | -0.948 | 15.163 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 326 | ALA | 0 | 0.001 | 0.005 | 14.310 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 327 | ASN | 0 | -0.032 | -0.019 | 13.486 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 328 | VAL | 0 | -0.014 | -0.008 | 8.614 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 329 | ARG | 1 | 0.877 | 0.934 | 7.601 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 330 | TYR | 0 | -0.039 | -0.048 | 2.714 | -3.244 | -0.963 | 1.839 | -0.910 | -3.210 | -0.012 |
59 | A | 331 | ALA | 0 | 0.002 | 0.001 | 5.890 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 332 | TRP | 0 | -0.044 | -0.037 | 6.541 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 333 | LEU | 0 | 0.041 | 0.019 | 10.141 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 334 | PRO | 0 | 0.005 | -0.020 | 13.047 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 335 | ALA | 0 | 0.004 | 0.003 | 15.467 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 336 | LYS | 1 | 0.830 | 0.909 | 17.225 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 337 | ARG | 1 | 0.840 | 0.882 | 19.573 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 338 | GLU | -1 | -0.824 | -0.907 | 21.056 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 339 | VAL | 0 | -0.016 | -0.003 | 18.326 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 340 | LEU | 0 | -0.017 | -0.017 | 15.004 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 341 | SER | 0 | -0.023 | 0.002 | 17.774 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 342 | ALA | 0 | 0.061 | 0.027 | 20.531 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 343 | VAL | 0 | -0.015 | 0.001 | 15.508 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 344 | MET | 0 | 0.009 | 0.029 | 12.583 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 345 | MET | 0 | 0.017 | 0.015 | 17.549 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 346 | GLN | 0 | -0.019 | -0.023 | 21.272 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 347 | GLY | 0 | 0.010 | 0.016 | 18.604 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 348 | LEU | 0 | -0.005 | -0.018 | 14.880 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 349 | GLY | 0 | 0.034 | 0.016 | 18.826 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 350 | VAL | 0 | -0.052 | -0.022 | 20.845 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 351 | GLY | 0 | 0.025 | 0.007 | 23.659 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 352 | GLY | 0 | 0.015 | -0.002 | 24.999 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 353 | ALA | 0 | -0.036 | -0.012 | 22.847 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 354 | PHE | 0 | 0.012 | 0.007 | 16.737 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 355 | ILE | 0 | -0.054 | -0.012 | 20.013 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 356 | ARG | 1 | 0.925 | 0.967 | 20.115 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 357 | LYS | 1 | 0.912 | 0.956 | 24.281 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 358 | SER | 0 | -0.028 | -0.030 | 23.571 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 359 | ILE | 0 | -0.031 | -0.042 | 25.561 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 360 | TYR | 0 | 0.037 | 0.011 | 22.597 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 361 | GLY | 0 | 0.094 | 0.076 | 25.105 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 362 | VAL | 0 | -0.095 | -0.069 | 25.525 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 363 | GLY | 0 | 0.059 | 0.026 | 22.013 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 364 | ILE | 0 | -0.002 | 0.010 | 16.218 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 365 | HIS | 0 | -0.022 | 0.005 | 17.953 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 366 | LEU | 0 | -0.016 | -0.008 | 11.447 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 367 | THR | 0 | -0.008 | 0.017 | 13.059 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 368 | ALA | 0 | 0.044 | 0.034 | 10.795 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 369 | ALA | 0 | 0.003 | -0.017 | 5.948 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 370 | ASP | -1 | -0.820 | -0.894 | 7.927 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 371 | CYS | 0 | -0.019 | -0.017 | 10.417 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 372 | PRO | 0 | -0.005 | 0.004 | 10.061 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 373 | TYR | 0 | 0.035 | 0.006 | 13.048 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 374 | PHE | 0 | -0.045 | -0.010 | 16.261 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 375 | SER | 0 | -0.034 | -0.032 | 15.179 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 376 | ALA | 0 | 0.043 | 0.020 | 15.432 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 377 | ARG | 1 | 0.884 | 0.912 | 16.945 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 378 | TYR | 0 | -0.030 | -0.014 | 19.410 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 379 | CYS | 0 | -0.070 | 0.007 | 16.242 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 380 | ASP | -1 | -0.807 | -0.899 | 18.808 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 381 | VAL | 0 | -0.077 | -0.034 | 21.018 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 382 | ASP | -1 | -0.753 | -0.855 | 22.766 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 383 | GLU | -1 | -0.768 | -0.862 | 24.599 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 384 | ASN | 0 | -0.053 | -0.014 | 24.488 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 385 | GLY | 0 | -0.008 | -0.008 | 25.246 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 386 | VAL | 0 | -0.094 | -0.051 | 19.137 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 387 | ARG | 1 | 0.888 | 0.952 | 18.533 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 388 | TYR | 0 | -0.019 | -0.047 | 15.555 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 389 | MET | 0 | 0.017 | 0.028 | 11.166 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 390 | VAL | 0 | -0.020 | -0.010 | 10.272 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 391 | LEU | 0 | -0.044 | 0.002 | 2.609 | -0.458 | -0.033 | 0.313 | -0.135 | -0.603 | 0.000 |
120 | A | 392 | CYS | 0 | -0.014 | -0.010 | 7.145 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 393 | ARG | 1 | 0.846 | 0.905 | 5.440 | 1.160 | 1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 394 | VAL | 0 | 0.015 | -0.010 | 7.714 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 395 | ILE | 0 | -0.031 | -0.005 | 10.861 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 396 | MET | 0 | -0.021 | -0.010 | 12.279 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 397 | GLY | 0 | 0.026 | 0.024 | 14.799 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 398 | ASN | 0 | -0.019 | -0.008 | 17.377 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 399 | MET | 0 | -0.018 | 0.006 | 14.897 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 400 | GLU | -1 | -0.731 | -0.850 | 19.348 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 401 | LEU | 0 | -0.009 | -0.004 | 21.473 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 402 | LEU | 0 | -0.046 | -0.007 | 21.353 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 403 | ARG | 1 | 0.959 | 0.965 | 24.763 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 404 | GLY | 0 | -0.009 | 0.011 | 27.381 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 405 | ASP | -1 | -0.805 | -0.899 | 28.772 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 406 | LYS | 1 | 0.908 | 0.952 | 28.959 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 407 | ALA | 0 | -0.088 | -0.058 | 30.456 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 408 | GLN | 0 | -0.010 | 0.004 | 26.518 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 409 | PHE | 0 | -0.043 | -0.035 | 26.475 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 410 | PHE | 0 | -0.047 | -0.025 | 25.644 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 411 | SER | 0 | 0.010 | 0.005 | 24.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 412 | GLY | 0 | 0.024 | 0.000 | 25.734 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 413 | GLY | 0 | -0.001 | 0.001 | 27.407 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 414 | GLU | -1 | -0.944 | -0.959 | 27.047 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 415 | GLU | -1 | -0.847 | -0.916 | 26.690 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 416 | TYR | 0 | -0.078 | -0.049 | 22.781 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 417 | ASP | -1 | -0.829 | -0.868 | 19.422 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 418 | ASN | 0 | -0.016 | -0.021 | 16.909 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 419 | GLY | 0 | 0.053 | 0.035 | 19.343 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 420 | VAL | 0 | -0.059 | -0.037 | 16.192 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 421 | ASP | -1 | -0.746 | -0.874 | 18.248 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 422 | ASP | -1 | -0.817 | -0.893 | 18.675 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 423 | ILE | 0 | 0.035 | -0.002 | 18.012 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 424 | GLU | -1 | -0.970 | -0.965 | 18.088 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 425 | SER | 0 | -0.044 | -0.034 | 16.140 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 426 | PRO | 0 | -0.027 | 0.000 | 13.497 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 427 | LYS | 1 | 0.807 | 0.882 | 14.462 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 428 | ASN | 0 | -0.131 | -0.084 | 15.220 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 429 | TYR | 0 | 0.043 | 0.012 | 10.424 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 430 | ILE | 0 | -0.029 | -0.017 | 15.898 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 431 | VAL | 0 | 0.000 | 0.007 | 15.223 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 432 | TRP | 0 | 0.050 | 0.037 | 18.541 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 433 | ASN | 0 | 0.056 | -0.004 | 21.358 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 434 | ILE | 0 | -0.007 | -0.005 | 23.011 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 435 | ASN | 0 | 0.037 | 0.018 | 19.225 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 436 | MET | 0 | -0.051 | -0.004 | 18.245 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 437 | ASN | 0 | 0.009 | -0.006 | 17.529 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 438 | THR | 0 | -0.031 | -0.022 | 17.958 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 439 | HIS | 0 | 0.076 | 0.041 | 15.419 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 440 | ILE | 0 | 0.002 | 0.004 | 12.328 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 441 | PHE | 0 | 0.002 | -0.002 | 8.341 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 442 | PRO | 0 | 0.002 | 0.008 | 9.107 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 443 | GLU | -1 | -0.784 | -0.847 | 5.338 | -2.527 | -2.527 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 444 | PHE | 0 | 0.002 | -0.025 | 2.817 | -0.799 | 0.489 | 0.362 | -0.454 | -1.196 | -0.003 |
173 | A | 445 | VAL | 0 | -0.019 | -0.006 | 7.793 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 446 | VAL | 0 | -0.006 | 0.012 | 8.843 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 447 | ARG | 1 | 0.857 | 0.915 | 11.484 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 448 | PHE | 0 | 0.004 | -0.011 | 14.608 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 449 | LYS | 1 | 0.904 | 0.956 | 16.615 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 450 | LEU | 0 | 0.019 | 0.001 | 18.387 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 451 | SER | 0 | 0.051 | 0.034 | 21.458 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 452 | ASN | 0 | 0.027 | 0.028 | 24.991 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |