![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K9VL3
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 | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 180 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1927777.825147 |
---|---|
FMO2-HF: Nuclear repulsion | 1856168.650248 |
FMO2-HF: Total energy | -71609.174899 |
FMO2-MP2: Total energy | -71814.333571 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027453/ligand_interaction/ligand_F027453.png)
Ligand Interaction
![ligand interaction](./Kdata/F027453/ligand_interaction/ligand_interaction_F027453.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. |
-7.523 | 0.433 | 6.125 | -3.801 | -10.282 | -0.015 |
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 | 0.967 | 0.955 | 3.102 | -0.866 | 1.303 | 0.140 | -1.158 | -1.151 | 0.000 |
4 | A | 276 | ASP | -1 | -0.793 | -0.890 | 5.820 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 277 | ALA | 0 | 0.016 | 0.012 | 2.390 | -0.695 | 0.021 | 0.804 | -0.381 | -1.138 | -0.001 |
6 | A | 278 | VAL | 0 | 0.014 | 0.020 | 2.918 | -0.956 | 0.093 | 0.363 | -0.272 | -1.140 | 0.000 |
7 | A | 279 | LYS | 1 | 0.882 | 0.926 | 4.468 | 0.398 | 0.492 | -0.001 | -0.012 | -0.082 | 0.000 |
8 | A | 280 | LYS | 1 | 0.861 | 0.929 | 7.168 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 281 | MET | 0 | 0.023 | 0.013 | 2.227 | 0.023 | -0.597 | 2.566 | -0.283 | -1.663 | 0.001 |
10 | A | 282 | PHE | 0 | 0.024 | 0.010 | 6.741 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 283 | ALA | 0 | -0.027 | 0.004 | 9.305 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 284 | VAL | 0 | -0.015 | -0.014 | 9.547 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 285 | GLY | 0 | 0.043 | 0.025 | 10.753 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 286 | THR | 0 | -0.051 | -0.054 | 12.100 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 287 | ALA | 0 | 0.029 | 0.020 | 14.869 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 288 | SER | 0 | -0.015 | -0.007 | 16.955 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 289 | LEU | 0 | -0.061 | -0.024 | 17.728 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 290 | GLY | 0 | -0.014 | 0.004 | 20.220 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 291 | HIS | 0 | -0.030 | -0.020 | 19.650 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 292 | VAL | 0 | 0.010 | 0.006 | 15.657 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 293 | PRO | 0 | -0.041 | -0.005 | 16.423 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 294 | VAL | 0 | 0.017 | -0.005 | 11.718 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 295 | LEU | 0 | -0.049 | -0.031 | 15.072 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 296 | ASP | -1 | -0.817 | -0.901 | 13.814 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 297 | VAL | 0 | -0.005 | 0.002 | 7.276 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 298 | GLY | 0 | -0.004 | 0.009 | 10.401 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 299 | ARG | 1 | 0.912 | 0.939 | 5.541 | 0.769 | 0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 300 | PHE | 0 | 0.002 | 0.013 | 9.282 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 301 | SER | 0 | 0.012 | -0.003 | 10.596 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 302 | SER | 0 | 0.000 | 0.000 | 12.649 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 303 | GLU | -1 | -0.798 | -0.898 | 15.146 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 304 | ILE | 0 | 0.002 | 0.001 | 17.436 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 305 | ALA | 0 | -0.028 | -0.023 | 12.351 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 306 | GLU | -1 | -0.917 | -0.959 | 12.677 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 307 | ALA | 0 | 0.008 | 0.007 | 13.903 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 308 | ARG | 1 | 0.839 | 0.909 | 14.722 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 309 | LEU | 0 | -0.017 | 0.003 | 8.718 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 310 | ALA | 0 | -0.001 | -0.007 | 12.465 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 311 | LEU | 0 | -0.024 | -0.003 | 15.067 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 312 | PHE | 0 | 0.020 | 0.007 | 10.255 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 313 | GLN | 0 | 0.010 | -0.023 | 9.816 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 314 | LYS | 1 | 0.885 | 0.933 | 13.904 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 315 | GLN | 0 | 0.046 | 0.027 | 16.752 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 316 | VAL | 0 | -0.007 | 0.002 | 12.044 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 317 | GLU | -1 | -0.858 | -0.915 | 15.484 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 318 | ILE | 0 | -0.023 | -0.005 | 17.997 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 319 | THR | 0 | 0.033 | 0.007 | 17.729 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 320 | LYS | 1 | 0.945 | 0.975 | 16.247 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 321 | LYS | 1 | 0.822 | 0.905 | 19.097 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 322 | HIS | 0 | -0.007 | 0.016 | 22.517 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 323 | ARG | 1 | 0.798 | 0.874 | 20.688 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 324 | GLY | 0 | -0.016 | 0.009 | 21.626 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 325 | ASP | -1 | -0.891 | -0.974 | 15.425 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 326 | ALA | 0 | -0.036 | -0.010 | 14.227 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 327 | ASN | 0 | -0.033 | -0.020 | 13.242 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 328 | VAL | 0 | -0.009 | -0.012 | 8.517 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 329 | ARG | 1 | 0.888 | 0.940 | 7.828 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 330 | TYR | 0 | -0.032 | -0.030 | 2.715 | -3.620 | -1.121 | 1.847 | -1.029 | -3.318 | -0.013 |
59 | A | 331 | ALA | 0 | 0.010 | 0.000 | 6.163 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 332 | TRP | 0 | -0.049 | -0.039 | 6.833 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 333 | LEU | 0 | 0.036 | 0.017 | 10.388 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 334 | PRO | 0 | 0.001 | -0.015 | 13.234 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 335 | ALA | 0 | 0.003 | 0.004 | 15.534 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 336 | LYS | 1 | 0.846 | 0.930 | 17.269 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 337 | ARG | 1 | 0.896 | 0.913 | 19.598 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 338 | GLU | -1 | -0.889 | -0.950 | 20.890 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 339 | VAL | 0 | 0.004 | 0.012 | 18.683 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 340 | LEU | 0 | -0.042 | -0.020 | 15.490 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 341 | SER | 0 | -0.030 | -0.014 | 18.335 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 342 | ALA | 0 | 0.052 | 0.022 | 20.763 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 343 | VAL | 0 | -0.055 | -0.024 | 15.523 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 344 | MET | 0 | 0.037 | 0.050 | 12.224 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 345 | MET | 0 | 0.018 | 0.013 | 17.614 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 346 | GLN | 0 | -0.004 | -0.012 | 21.049 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 347 | GLY | 0 | 0.000 | 0.013 | 19.523 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 348 | LEU | 0 | 0.036 | 0.006 | 15.150 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 349 | GLY | 0 | 0.024 | 0.012 | 19.276 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 350 | VAL | 0 | 0.001 | 0.018 | 21.417 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 351 | GLY | 0 | 0.004 | -0.024 | 23.917 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 352 | GLY | 0 | 0.006 | 0.003 | 25.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 353 | ALA | 0 | -0.055 | -0.023 | 23.466 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 354 | PHE | 0 | -0.001 | -0.005 | 16.921 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 355 | ILE | 0 | -0.078 | -0.012 | 20.629 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 356 | ARG | 1 | 0.926 | 0.966 | 20.804 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 357 | LYS | 1 | 0.973 | 0.989 | 24.276 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 358 | SER | 0 | -0.032 | -0.033 | 23.957 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 359 | ILE | 0 | -0.041 | -0.049 | 25.955 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 360 | TYR | 0 | 0.036 | 0.008 | 22.857 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 361 | GLY | 0 | 0.089 | 0.084 | 25.780 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 362 | VAL | 0 | -0.108 | -0.072 | 25.600 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 363 | GLY | 0 | 0.063 | 0.028 | 22.291 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 364 | ILE | 0 | -0.021 | -0.018 | 16.618 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 365 | HIS | 0 | -0.009 | 0.020 | 18.339 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 366 | LEU | 0 | -0.031 | -0.015 | 11.960 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 367 | THR | 0 | 0.004 | -0.002 | 13.142 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 368 | ALA | 0 | 0.046 | 0.036 | 11.107 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 369 | ALA | 0 | 0.006 | -0.019 | 6.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 370 | ASP | -1 | -0.847 | -0.897 | 8.175 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 371 | CYS | 0 | -0.026 | -0.027 | 10.494 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 372 | PRO | 0 | 0.002 | 0.011 | 10.181 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 373 | TYR | 0 | -0.002 | -0.017 | 13.058 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 374 | PHE | 0 | -0.033 | 0.001 | 16.268 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 375 | SER | 0 | 0.027 | 0.018 | 15.336 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 376 | ALA | 0 | 0.015 | 0.011 | 16.094 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 377 | ARG | 1 | 0.927 | 0.943 | 17.401 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 378 | TYR | 0 | -0.021 | -0.008 | 19.703 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 379 | CYS | 0 | -0.050 | 0.008 | 16.729 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 380 | ASP | -1 | -0.820 | -0.904 | 19.410 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 381 | VAL | 0 | -0.075 | -0.031 | 21.684 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 382 | ASP | -1 | -0.772 | -0.867 | 22.855 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 383 | GLU | -1 | -0.797 | -0.898 | 24.885 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 384 | ASN | 0 | -0.029 | 0.002 | 24.909 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 385 | GLY | 0 | -0.022 | -0.024 | 25.130 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 386 | VAL | 0 | -0.080 | -0.036 | 19.217 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 387 | ARG | 1 | 0.881 | 0.951 | 18.558 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 388 | TYR | 0 | -0.018 | -0.052 | 15.492 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 389 | MET | 0 | 0.012 | 0.026 | 11.539 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 390 | VAL | 0 | -0.022 | -0.011 | 10.246 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 391 | LEU | 0 | -0.035 | 0.005 | 2.796 | -0.413 | 0.013 | 0.147 | -0.108 | -0.466 | 0.000 |
120 | A | 392 | CYS | 0 | -0.024 | -0.018 | 7.281 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 393 | ARG | 1 | 0.856 | 0.917 | 5.012 | 0.737 | 0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 394 | VAL | 0 | 0.027 | -0.002 | 8.090 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 395 | ILE | 0 | -0.032 | -0.002 | 11.249 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 396 | MET | 0 | -0.020 | -0.012 | 12.800 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 397 | GLY | 0 | 0.028 | 0.028 | 15.224 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 398 | ASN | 0 | 0.000 | -0.003 | 17.547 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 399 | MET | 0 | -0.026 | -0.001 | 14.815 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 400 | GLU | -1 | -0.729 | -0.843 | 19.640 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 401 | LEU | 0 | -0.018 | -0.008 | 21.811 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 402 | LEU | 0 | -0.034 | -0.013 | 21.732 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 403 | ARG | 1 | 0.944 | 0.964 | 24.946 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 404 | GLY | 0 | -0.021 | -0.009 | 27.448 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 405 | ASP | -1 | -0.843 | -0.907 | 28.857 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 406 | LYS | 1 | 0.915 | 0.941 | 29.283 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 407 | ALA | 0 | -0.070 | -0.040 | 30.526 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 408 | GLN | 0 | -0.030 | 0.001 | 26.878 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 409 | PHE | 0 | -0.027 | -0.031 | 27.037 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 410 | PHE | 0 | -0.067 | -0.038 | 26.157 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 411 | SER | 0 | 0.017 | 0.003 | 25.015 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 412 | GLY | 0 | 0.024 | 0.004 | 26.241 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 413 | GLY | 0 | -0.015 | -0.004 | 27.681 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 414 | GLU | -1 | -0.959 | -0.970 | 27.333 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 415 | GLU | -1 | -0.874 | -0.943 | 26.961 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 416 | TYR | 0 | -0.054 | -0.020 | 23.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 417 | ASP | -1 | -0.823 | -0.864 | 19.729 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 418 | ASN | 0 | -0.031 | -0.024 | 17.164 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 419 | GLY | 0 | 0.059 | 0.031 | 19.740 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 420 | VAL | 0 | -0.047 | -0.039 | 16.721 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 421 | ASP | -1 | -0.742 | -0.867 | 18.590 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 422 | ASP | -1 | -0.862 | -0.927 | 19.364 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 423 | ILE | 0 | 0.034 | -0.008 | 18.409 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 424 | GLU | -1 | -0.970 | -0.962 | 17.764 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 425 | SER | 0 | -0.024 | -0.017 | 16.347 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 426 | PRO | 0 | -0.036 | -0.006 | 13.989 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 427 | LYS | 1 | 0.839 | 0.907 | 14.824 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 428 | ASN | 0 | -0.114 | -0.071 | 15.520 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 429 | TYR | 0 | 0.034 | 0.006 | 10.718 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 430 | ILE | 0 | -0.016 | -0.009 | 16.361 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 431 | VAL | 0 | 0.009 | 0.009 | 15.513 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 432 | TRP | 0 | 0.037 | 0.032 | 18.798 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 433 | ASN | 0 | 0.068 | 0.002 | 21.625 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 434 | ILE | 0 | -0.005 | -0.006 | 23.131 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 435 | ASN | 0 | 0.024 | 0.010 | 19.520 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 436 | MET | 0 | -0.058 | -0.001 | 18.466 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 437 | ASN | 0 | -0.001 | -0.022 | 17.563 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 438 | THR | 0 | -0.031 | -0.025 | 18.279 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 439 | HIS | 0 | 0.090 | 0.057 | 15.785 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 440 | ILE | 0 | 0.003 | 0.004 | 12.374 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 441 | PHE | 0 | 0.001 | 0.001 | 7.977 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 442 | PRO | 0 | -0.012 | -0.006 | 9.477 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 443 | GLU | -1 | -0.780 | -0.856 | 4.779 | -2.688 | -2.531 | -0.001 | -0.006 | -0.149 | 0.000 |
172 | A | 444 | PHE | 0 | -0.005 | -0.029 | 2.739 | -0.785 | 0.681 | 0.260 | -0.552 | -1.175 | -0.002 |
173 | A | 445 | VAL | 0 | -0.006 | 0.011 | 7.933 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 446 | VAL | 0 | 0.008 | 0.010 | 8.893 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 447 | ARG | 1 | 0.851 | 0.913 | 11.578 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 448 | PHE | 0 | -0.006 | -0.015 | 14.801 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 449 | LYS | 1 | 0.915 | 0.965 | 16.801 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 450 | LEU | 0 | 0.022 | 0.007 | 18.483 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 451 | SER | 0 | 0.044 | 0.028 | 21.722 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 452 | ASN | 0 | 0.015 | 0.008 | 25.280 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |