FMODB ID: 39V3L
Calculation Name: 1CAX-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1CAX
Chain ID: B
UniProt ID: P50477
Base Structure: X-ray
Registration Date: 2023-09-19
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 | 184 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1841862.558365 |
---|---|
FMO2-HF: Nuclear repulsion | 1769692.84401 |
FMO2-HF: Total energy | -72169.714355 |
FMO2-MP2: Total energy | -72382.317264 |
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(B:241:THR)
Summations of interaction energy for
fragment #1(B:241:THR)
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. |
-0.433 | 1.635 | -0.032 | -1.077 | -0.96 | -0.003 |
Interaction energy analysis for fragmet #1(B:241:THR)
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 | B | 243 | SER | 0 | 0.020 | 0.019 | 3.792 | 0.781 | 2.849 | -0.032 | -1.077 | -0.960 | -0.003 |
4 | B | 244 | SER | 0 | 0.009 | -0.003 | 7.004 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 245 | GLN | 0 | -0.031 | -0.013 | 4.823 | -1.044 | -1.044 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 246 | ASP | -1 | -0.858 | -0.929 | 6.540 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 247 | LYS | 1 | 0.886 | 0.916 | 8.488 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 248 | PRO | 0 | -0.021 | 0.056 | 10.552 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 249 | PHE | 0 | 0.007 | -0.009 | 6.013 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 250 | ASN | 0 | -0.005 | -0.010 | 4.955 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 251 | LEU | 0 | 0.038 | 0.030 | 8.500 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 252 | ARG | 1 | 0.915 | 0.942 | 6.633 | -1.050 | -1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 253 | SER | 0 | 0.052 | 0.012 | 12.612 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 254 | ARG | 1 | 0.876 | 0.936 | 13.380 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 255 | ASP | -1 | -0.908 | -0.945 | 16.427 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 256 | PRO | 0 | -0.024 | 0.011 | 20.033 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 257 | ILE | 0 | -0.031 | -0.031 | 22.857 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 258 | TYR | 0 | 0.039 | 0.004 | 25.790 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 259 | SER | 0 | -0.102 | -0.012 | 26.338 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 260 | ASN | 0 | 0.058 | 0.015 | 28.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 261 | ASN | 0 | -0.019 | -0.018 | 30.134 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 262 | TYR | 0 | 0.058 | 0.037 | 31.917 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 263 | GLY | 0 | 0.042 | 0.006 | 28.472 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 264 | LYS | 1 | 0.892 | 0.929 | 23.341 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 265 | LEU | 0 | 0.038 | 0.023 | 24.371 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 266 | TYR | 0 | -0.008 | 0.029 | 19.072 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 267 | GLU | -1 | -0.764 | -0.873 | 21.802 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 268 | ILE | 0 | -0.084 | -0.042 | 16.884 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 269 | THR | 0 | 0.047 | 0.021 | 20.182 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 270 | PRO | 0 | 0.088 | 0.036 | 21.112 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 271 | GLU | -1 | -0.834 | -0.929 | 21.991 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 272 | LYS | 1 | 0.882 | 0.946 | 19.470 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 273 | ASN | 0 | -0.051 | -0.024 | 14.362 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 274 | SER | 0 | 0.014 | 0.003 | 15.449 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 275 | GLN | 0 | 0.071 | 0.031 | 12.356 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 276 | LEU | 0 | -0.029 | -0.012 | 17.245 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 277 | ARG | 1 | 0.916 | 0.930 | 19.430 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 278 | ASP | -1 | -0.979 | -0.980 | 19.761 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 279 | LEU | 0 | -0.080 | -0.044 | 19.447 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 280 | ASP | -1 | -0.903 | -0.941 | 23.298 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 281 | ILE | 0 | -0.003 | -0.033 | 20.875 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 282 | LEU | 0 | -0.051 | -0.001 | 21.970 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 283 | LEU | 0 | -0.048 | -0.039 | 16.846 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 284 | ASN | 0 | -0.005 | -0.008 | 20.661 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 285 | CYM | -1 | -0.861 | -0.929 | 19.058 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 286 | LEU | 0 | -0.053 | -0.018 | 21.151 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 287 | GLN | 0 | 0.090 | 0.036 | 20.530 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 288 | MET | 0 | -0.057 | -0.038 | 24.654 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 289 | ASN | 0 | -0.009 | -0.001 | 28.441 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 290 | GLU | -1 | -1.002 | -0.935 | 30.544 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 291 | GLY | 0 | -0.032 | -0.015 | 33.224 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 292 | ALA | 0 | -0.068 | -0.025 | 32.525 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 293 | LEU | 0 | 0.061 | 0.004 | 34.645 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 294 | PHE | 0 | -0.056 | -0.020 | 29.975 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 295 | VAL | 0 | 0.049 | 0.012 | 33.870 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 296 | PRO | 0 | 0.001 | 0.003 | 36.032 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 297 | HIS | 1 | 0.856 | 0.935 | 32.787 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 298 | TYR | 0 | -0.047 | -0.009 | 35.699 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 299 | ASN | 0 | 0.081 | 0.059 | 31.248 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 300 | SER | 0 | -0.044 | -0.004 | 34.096 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 301 | ARG | 1 | 0.932 | 0.943 | 33.183 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 302 | ALA | 0 | -0.009 | 0.039 | 28.594 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 303 | THR | 0 | -0.021 | -0.013 | 30.202 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 304 | VAL | 0 | -0.026 | -0.013 | 26.835 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 305 | ILE | 0 | 0.003 | 0.025 | 25.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 306 | LEU | 0 | 0.021 | -0.007 | 25.755 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 307 | VAL | 0 | 0.019 | 0.007 | 22.926 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 308 | ALA | 0 | -0.011 | 0.003 | 25.141 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 309 | ASN | 0 | -0.076 | -0.063 | 19.491 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 310 | GLU | -1 | -0.860 | -0.927 | 22.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 311 | GLY | 0 | 0.097 | 0.075 | 24.729 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 312 | ARG | 1 | 0.853 | 0.917 | 28.475 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 313 | ALA | 0 | 0.005 | -0.005 | 30.819 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 314 | GLU | -1 | -0.912 | -0.980 | 32.773 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 315 | VAL | 0 | -0.046 | -0.019 | 33.222 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 316 | GLU | -1 | -0.920 | -0.951 | 36.094 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 317 | LEU | 0 | -0.020 | -0.022 | 36.102 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 318 | VAL | 0 | 0.009 | -0.013 | 39.111 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 319 | GLY | 0 | 0.041 | 0.019 | 41.447 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 320 | LEU | 0 | -0.017 | -0.001 | 43.364 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 321 | GLU | -1 | -0.854 | -0.951 | 41.633 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 322 | GLN | 0 | 0.073 | 0.040 | 44.503 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 323 | GLN | 0 | 0.093 | 0.024 | 46.922 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 324 | GLN | 0 | -0.069 | -0.017 | 45.785 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 325 | GLN | 0 | -0.042 | -0.038 | 49.823 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 326 | GLN | 0 | -0.012 | -0.014 | 51.365 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 327 | GLY | 0 | -0.029 | -0.057 | 54.045 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 328 | LEU | 0 | 0.043 | 0.027 | 54.079 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 329 | GLU | -1 | -0.907 | -0.936 | 54.868 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 330 | SER | 0 | -0.067 | -0.040 | 56.121 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 331 | MET | 0 | -0.117 | 0.024 | 47.842 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 332 | GLN | 0 | 0.034 | 0.017 | 47.317 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 333 | LEU | 0 | 0.012 | -0.015 | 45.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 334 | ARG | 1 | 0.889 | 0.981 | 44.819 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 335 | ARG | 1 | 0.976 | 0.994 | 42.912 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 336 | TYR | 0 | -0.130 | -0.081 | 40.180 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 337 | ALA | 0 | 0.021 | -0.007 | 39.291 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 338 | ALA | 0 | -0.028 | -0.004 | 36.215 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 339 | THR | 0 | 0.002 | 0.034 | 36.293 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 340 | LEU | 0 | -0.051 | -0.008 | 30.255 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 341 | SER | 0 | 0.042 | -0.007 | 30.573 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 342 | GLU | -1 | -0.868 | -0.953 | 24.423 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 343 | GLY | 0 | -0.038 | 0.003 | 25.794 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 344 | ASP | -1 | -0.926 | -0.944 | 26.731 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 345 | ILE | 0 | -0.032 | -0.043 | 25.802 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 346 | ILE | 0 | -0.058 | -0.014 | 29.643 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 347 | VAL | 0 | 0.007 | -0.003 | 30.271 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 348 | ILE | 0 | -0.075 | -0.053 | 30.550 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 349 | PRO | 0 | 0.047 | 0.012 | 32.830 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 350 | SER | 0 | 0.045 | 0.018 | 34.756 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 351 | SER | 0 | -0.027 | -0.009 | 35.690 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 352 | PHE | 0 | -0.018 | 0.003 | 37.757 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 353 | PRO | 0 | -0.032 | -0.016 | 37.280 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 354 | VAL | 0 | -0.047 | -0.031 | 33.630 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 355 | ALA | 0 | 0.027 | 0.017 | 36.083 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 356 | LEU | 0 | -0.019 | -0.011 | 30.573 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 357 | LYS | 1 | 0.990 | 0.988 | 34.410 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 358 | ALA | 0 | -0.052 | -0.025 | 31.694 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 359 | ALA | 0 | -0.041 | -0.018 | 33.455 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 360 | SER | 0 | 0.054 | -0.078 | 30.366 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 361 | ASP | -1 | -0.859 | -0.868 | 27.861 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 362 | LEU | 0 | 0.013 | 0.003 | 27.297 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 363 | ASN | 0 | -0.085 | -0.033 | 20.678 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 364 | MET | 0 | -0.026 | 0.020 | 24.281 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 365 | VAL | 0 | 0.070 | 0.024 | 18.965 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 366 | GLY | 0 | -0.031 | -0.021 | 22.067 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 367 | ILE | 0 | -0.023 | -0.015 | 20.260 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 368 | GLY | 0 | 0.022 | 0.006 | 23.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 369 | VAL | 0 | 0.053 | 0.030 | 25.483 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 370 | ASN | 0 | -0.009 | -0.016 | 27.635 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 371 | ALA | 0 | -0.066 | -0.029 | 25.682 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 372 | GLU | -1 | -0.823 | -0.876 | 27.166 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 373 | ASN | 0 | -0.062 | -0.029 | 28.487 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 374 | ASN | 0 | -0.017 | 0.004 | 29.093 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 375 | GLU | -1 | -0.905 | -0.947 | 30.629 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 376 | ARG | 1 | 0.801 | 0.849 | 27.396 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 377 | ASN | 0 | -0.012 | 0.009 | 33.437 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 378 | PHE | 0 | -0.013 | -0.011 | 32.434 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 379 | LEU | 0 | -0.009 | -0.004 | 37.995 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 380 | ALA | 0 | 0.006 | -0.019 | 40.085 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 381 | GLY | 0 | 0.029 | 0.035 | 39.202 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 382 | HIS | 0 | 0.025 | 0.019 | 39.446 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 383 | LYS | 1 | 0.956 | 0.965 | 34.533 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 384 | GLU | -1 | -0.883 | -0.935 | 33.637 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 385 | ASN | 0 | -0.027 | -0.008 | 38.100 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 386 | VAL | 0 | 0.085 | 0.015 | 41.092 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 387 | ILE | 0 | 0.009 | -0.028 | 42.704 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 388 | ARG | 1 | 0.874 | 0.958 | 41.677 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 389 | GLN | 0 | -0.113 | -0.049 | 42.857 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 390 | ILE | 0 | -0.011 | 0.048 | 46.423 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 391 | PRO | 0 | 0.019 | 0.004 | 49.679 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 392 | ARG | 1 | 0.895 | 0.966 | 52.548 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 393 | GLN | 0 | 0.028 | 0.017 | 55.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 394 | VAL | 0 | 0.011 | 0.014 | 53.545 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 395 | SER | 0 | 0.022 | 0.030 | 52.450 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 396 | ASP | -1 | -0.896 | -0.960 | 54.213 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 397 | LEU | 0 | -0.075 | -0.023 | 57.730 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 398 | THR | 0 | -0.120 | -0.076 | 52.179 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 399 | PHE | 0 | -0.023 | -0.020 | 49.568 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 400 | PRO | 0 | -0.051 | -0.036 | 55.383 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 401 | GLY | 0 | 0.014 | 0.033 | 56.940 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 402 | SER | 0 | 0.057 | 0.036 | 58.018 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 403 | GLY | 0 | 0.040 | -0.019 | 55.886 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 404 | GLU | -1 | -1.021 | -1.062 | 54.733 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 405 | GLU | -1 | -0.901 | -0.954 | 54.797 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 406 | VAL | 0 | 0.056 | 0.023 | 52.089 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 407 | GLU | -1 | -0.836 | -0.908 | 51.308 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 408 | GLU | -1 | -1.025 | -0.989 | 50.551 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 409 | LEU | 0 | 0.027 | -0.022 | 48.983 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 410 | LEU | 0 | -0.064 | -0.006 | 46.720 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 411 | GLU | -1 | -0.869 | -0.944 | 45.948 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 412 | ASN | 0 | -0.045 | -0.001 | 47.058 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 413 | GLN | 0 | -0.085 | -0.025 | 41.376 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 414 | LYS | 1 | 0.964 | 0.975 | 40.882 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 415 | GLU | -1 | -0.958 | -0.981 | 37.095 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 416 | SER | 0 | -0.031 | -0.040 | 35.580 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 417 | TYR | 0 | -0.035 | -0.022 | 32.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 418 | PHE | 0 | 0.030 | 0.007 | 28.157 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 419 | VAL | 0 | -0.042 | -0.033 | 33.798 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 420 | ASP | -1 | -0.823 | -0.916 | 37.063 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 421 | GLY | 0 | -0.013 | 0.000 | 38.532 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 422 | GLN | 0 | -0.093 | -0.047 | 40.213 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 423 | PRO | 0 | -0.039 | -0.026 | 42.476 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 424 | ARG | 1 | 1.026 | 1.031 | 45.507 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |