FMODB ID: 4L32N
Calculation Name: 3UTM-A-Xray372
Preferred Name: Axin-1
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 3UTM
Chain ID: A
ChEMBL ID: CHEMBL4295996
UniProt ID: O35625
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 320 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3837386.187666 |
---|---|
FMO2-HF: Nuclear repulsion | 3713910.215205 |
FMO2-HF: Total energy | -123475.972461 |
FMO2-MP2: Total energy | -123832.847049 |
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:316:ASP)
Summations of interaction energy for
fragment #1(A:316:ASP)
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. |
-201.678 | -203.677 | 29.487 | -13.79 | -13.697 | 0.161 |
Interaction energy analysis for fragmet #1(A:316:ASP)
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 | 318 | SER | 0 | 0.058 | 0.029 | 2.400 | -26.308 | -22.630 | 3.661 | -3.003 | -4.336 | 0.033 |
4 | A | 319 | ALA | 0 | 0.005 | -0.002 | 1.781 | -29.085 | -32.449 | 12.683 | -4.789 | -4.529 | 0.059 |
5 | A | 320 | LYS | 1 | 0.903 | 0.932 | 1.927 | -94.188 | -96.501 | 13.143 | -5.998 | -4.832 | 0.069 |
6 | A | 321 | ALA | 0 | 0.014 | 0.023 | 5.474 | -7.046 | -7.046 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 322 | VAL | 0 | 0.012 | 0.008 | 6.562 | -5.056 | -5.056 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 323 | LEU | 0 | -0.005 | 0.001 | 6.363 | -3.934 | -3.934 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 324 | THR | 0 | -0.018 | -0.021 | 9.189 | -3.567 | -3.567 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 325 | GLY | 0 | -0.014 | -0.011 | 11.144 | -2.330 | -2.330 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 326 | GLU | -1 | -0.835 | -0.926 | 12.318 | 18.570 | 18.570 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 327 | TYR | 0 | 0.009 | 0.003 | 11.442 | -1.057 | -1.057 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 328 | LYS | 1 | 0.946 | 0.975 | 15.646 | -19.729 | -19.729 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 329 | LYS | 1 | 0.794 | 0.909 | 16.383 | -19.245 | -19.245 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 330 | ASP | -1 | -0.889 | -0.957 | 18.208 | 15.642 | 15.642 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 331 | GLU | -1 | -0.829 | -0.903 | 19.959 | 12.287 | 12.287 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 332 | LEU | 0 | -0.032 | -0.012 | 21.422 | -0.790 | -0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 333 | LEU | 0 | -0.015 | -0.016 | 21.225 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 334 | GLU | -1 | -0.798 | -0.893 | 24.382 | 10.341 | 10.341 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 335 | ALA | 0 | -0.022 | 0.012 | 25.960 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 336 | ALA | 0 | 0.006 | -0.006 | 27.301 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 337 | ARG | 1 | 0.820 | 0.903 | 28.673 | -10.794 | -10.794 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 338 | SER | 0 | -0.038 | -0.031 | 29.576 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 339 | GLY | 0 | -0.004 | -0.028 | 31.947 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 340 | ASN | 0 | -0.035 | -0.005 | 29.794 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 341 | GLU | -1 | -0.735 | -0.878 | 30.363 | 9.382 | 9.382 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 342 | GLU | -1 | -0.915 | -0.952 | 30.803 | 9.979 | 9.979 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 343 | LYS | 1 | 0.808 | 0.892 | 24.528 | -11.947 | -11.947 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 344 | LEU | 0 | -0.010 | -0.011 | 26.177 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 345 | MET | 0 | -0.002 | -0.004 | 26.250 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 346 | ALA | 0 | -0.028 | 0.007 | 25.313 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 347 | LEU | 0 | -0.053 | -0.032 | 20.715 | 0.718 | 0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 348 | LEU | 0 | -0.038 | 0.002 | 21.572 | 0.773 | 0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 349 | THR | 0 | 0.014 | 0.000 | 19.761 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 350 | PRO | 0 | 0.039 | -0.010 | 21.702 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 351 | LEU | 0 | -0.013 | -0.002 | 15.432 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 352 | ASN | 0 | -0.019 | -0.008 | 18.230 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 353 | VAL | 0 | 0.052 | 0.048 | 19.951 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 354 | ASN | 0 | -0.012 | 0.009 | 22.671 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 355 | CYS | 0 | -0.066 | -0.016 | 19.184 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 356 | HIS | 1 | 0.880 | 0.921 | 19.837 | -14.185 | -14.185 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 357 | ALA | 0 | 0.058 | 0.024 | 19.775 | 0.810 | 0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 358 | SER | 0 | 0.063 | 0.032 | 17.617 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 359 | ASP | -1 | -0.855 | -0.908 | 19.556 | 14.698 | 14.698 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 360 | GLY | 0 | -0.002 | -0.007 | 22.544 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 361 | ARG | 1 | 0.843 | 0.889 | 26.001 | -9.762 | -9.762 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 362 | LYS | 1 | 0.864 | 0.949 | 19.742 | -15.271 | -15.271 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 363 | SER | 0 | 0.002 | 0.001 | 24.282 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 364 | THR | 0 | 0.044 | 0.008 | 24.508 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 365 | PRO | 0 | 0.073 | 0.009 | 23.897 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 366 | LEU | 0 | 0.046 | 0.031 | 26.800 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 367 | HIS | 0 | -0.022 | 0.009 | 28.441 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 368 | LEU | 0 | -0.017 | -0.002 | 26.566 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 369 | ALA | 0 | 0.035 | 0.015 | 30.741 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 370 | ALA | 0 | -0.008 | -0.003 | 32.608 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 371 | GLY | 0 | -0.002 | -0.015 | 34.119 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 372 | TYR | 0 | -0.031 | -0.010 | 32.419 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 373 | ASN | 0 | -0.006 | -0.005 | 36.042 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 374 | ARG | 1 | 0.867 | 0.965 | 33.629 | -9.122 | -9.122 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 375 | VAL | 0 | 0.022 | 0.008 | 35.795 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 376 | ARG | 1 | 0.881 | 0.932 | 36.051 | -8.666 | -8.666 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 377 | ILE | 0 | 0.039 | 0.022 | 30.829 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 378 | VAL | 0 | 0.010 | 0.002 | 32.591 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 379 | GLN | 0 | 0.004 | -0.002 | 34.164 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 380 | LEU | 0 | -0.029 | 0.002 | 31.735 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 381 | LEU | 0 | 0.012 | 0.002 | 27.567 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 382 | LEU | 0 | -0.020 | -0.012 | 30.327 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 383 | GLN | 0 | -0.027 | -0.004 | 32.884 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 384 | HIS | 0 | -0.093 | -0.057 | 28.366 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 385 | GLY | 0 | 0.022 | 0.013 | 27.792 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 386 | ALA | 0 | -0.039 | -0.020 | 27.772 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 387 | ASP | -1 | -0.879 | -0.945 | 27.958 | 10.363 | 10.363 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 388 | VAL | 0 | -0.015 | -0.019 | 29.658 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 389 | HIS | 0 | -0.027 | -0.020 | 32.058 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 390 | ALA | 0 | 0.010 | 0.024 | 27.395 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 391 | LYS | 1 | 0.837 | 0.894 | 28.521 | -9.750 | -9.750 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 392 | ASP | -1 | -0.770 | -0.868 | 27.085 | 10.894 | 10.894 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 393 | LYS | 1 | 0.950 | 0.955 | 24.562 | -12.443 | -12.443 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 394 | GLY | 0 | -0.012 | -0.013 | 27.416 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 395 | GLY | 0 | 0.005 | 0.011 | 30.340 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 396 | LEU | 0 | 0.010 | 0.015 | 31.982 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 397 | VAL | 0 | 0.025 | 0.032 | 31.608 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 398 | PRO | 0 | 0.033 | 0.003 | 31.268 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 399 | LEU | 0 | 0.026 | 0.017 | 33.877 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 400 | HIS | 0 | 0.037 | 0.006 | 35.902 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 401 | ASN | 0 | -0.011 | -0.011 | 32.781 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 402 | ALA | 0 | 0.035 | 0.018 | 36.426 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 403 | CYS | 0 | -0.024 | -0.005 | 38.889 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 404 | SER | 0 | -0.057 | -0.048 | 39.088 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 405 | TYR | 0 | -0.055 | -0.038 | 37.233 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 406 | GLY | 0 | 0.008 | 0.021 | 41.694 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 407 | HIS | 0 | -0.023 | -0.001 | 38.958 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 408 | TYR | 0 | -0.003 | -0.009 | 42.611 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 409 | GLU | -1 | -0.857 | -0.932 | 43.031 | 7.367 | 7.367 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 410 | VAL | 0 | -0.013 | -0.001 | 37.604 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 411 | THR | 0 | -0.012 | -0.030 | 40.064 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 412 | GLU | -1 | -0.839 | -0.909 | 41.813 | 6.784 | 6.784 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 413 | LEU | 0 | -0.015 | -0.004 | 38.076 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 414 | LEU | 0 | -0.009 | -0.017 | 35.268 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 415 | LEU | 0 | 0.000 | -0.003 | 38.834 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 416 | LYS | 1 | 0.900 | 0.972 | 40.925 | -7.764 | -7.764 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 417 | HIS | 0 | -0.077 | -0.050 | 36.933 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 418 | GLY | 0 | 0.041 | 0.023 | 37.642 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 419 | ALA | 0 | -0.039 | -0.010 | 37.700 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 420 | CYS | 0 | -0.009 | -0.005 | 37.869 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 421 | VAL | 0 | 0.045 | 0.018 | 40.242 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 422 | ASN | 0 | 0.004 | 0.002 | 42.934 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 423 | ALA | 0 | -0.012 | 0.003 | 37.288 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 424 | MET | 0 | 0.022 | 0.010 | 38.621 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 425 | ASP | -1 | -0.863 | -0.931 | 34.934 | 8.931 | 8.931 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 426 | LEU | 0 | -0.009 | -0.024 | 30.874 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 427 | TRP | 0 | -0.063 | -0.019 | 32.954 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 428 | GLN | 0 | -0.007 | -0.013 | 38.626 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 429 | PHE | 0 | 0.028 | 0.015 | 39.436 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 430 | THR | 0 | 0.036 | 0.008 | 39.754 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 431 | PRO | 0 | 0.003 | -0.020 | 39.665 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 432 | LEU | 0 | 0.052 | 0.023 | 41.787 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 433 | HIS | 0 | 0.014 | 0.032 | 43.295 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 434 | GLU | -1 | -0.810 | -0.857 | 39.605 | 7.884 | 7.884 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 435 | ALA | 0 | 0.015 | 0.009 | 43.062 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 436 | ALA | 0 | 0.000 | -0.004 | 45.553 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 437 | SER | 0 | -0.030 | -0.018 | 44.900 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 438 | LYS | 1 | 0.824 | 0.900 | 40.169 | -7.932 | -7.932 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 439 | ASN | 0 | 0.000 | -0.008 | 46.666 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 440 | ARG | 1 | 0.837 | 0.921 | 43.067 | -7.262 | -7.262 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 441 | VAL | 0 | 0.030 | 0.012 | 48.475 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 442 | GLU | -1 | -0.774 | -0.895 | 50.684 | 5.988 | 5.988 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 443 | VAL | 0 | 0.018 | 0.016 | 44.476 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 444 | CYS | 0 | -0.072 | -0.025 | 47.836 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 445 | SER | 0 | 0.022 | -0.019 | 49.552 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 446 | LEU | 0 | -0.028 | 0.007 | 45.711 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 447 | LEU | 0 | 0.016 | 0.000 | 43.603 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 448 | LEU | 0 | -0.017 | -0.007 | 47.638 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 449 | SER | 0 | -0.090 | -0.043 | 50.479 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 450 | HIS | 0 | -0.044 | -0.028 | 46.499 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 451 | GLY | 0 | -0.001 | 0.000 | 47.653 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 452 | ALA | 0 | -0.049 | -0.025 | 47.005 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 453 | ASP | -1 | -0.809 | -0.898 | 47.854 | 6.136 | 6.136 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 454 | PRO | 0 | -0.035 | -0.021 | 48.806 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 455 | THR | 0 | -0.070 | -0.070 | 50.768 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 456 | LEU | 0 | -0.009 | 0.008 | 45.675 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 457 | VAL | 0 | -0.019 | -0.017 | 47.669 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 458 | ASN | 0 | 0.007 | 0.000 | 43.059 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 459 | CYS | 0 | 0.009 | 0.000 | 41.493 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 460 | HIS | 0 | -0.068 | -0.026 | 41.801 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 461 | GLY | 0 | -0.001 | 0.001 | 46.179 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 462 | LYS | 1 | 0.897 | 0.963 | 47.735 | -6.431 | -6.431 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 463 | SER | 0 | 0.019 | 0.001 | 47.758 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 464 | ALA | 0 | 0.019 | -0.005 | 48.027 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 465 | VAL | 0 | 0.022 | 0.001 | 49.366 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 466 | ASP | -1 | -0.874 | -0.906 | 51.256 | 6.013 | 6.013 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 467 | MET | 0 | -0.068 | -0.032 | 44.978 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 468 | ALA | 0 | 0.006 | 0.023 | 50.249 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 469 | PRO | 0 | -0.006 | 0.004 | 50.715 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 470 | THR | 0 | -0.062 | -0.042 | 53.402 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 471 | PRO | 0 | -0.018 | -0.012 | 56.816 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 472 | GLU | -1 | -0.758 | -0.874 | 59.029 | 5.465 | 5.465 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 473 | LEU | 0 | -0.006 | 0.006 | 51.473 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 474 | ARG | 1 | 0.910 | 0.950 | 55.409 | -5.654 | -5.654 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 475 | GLU | -1 | -0.967 | -0.971 | 56.792 | 5.112 | 5.112 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 476 | ARG | 1 | 0.795 | 0.868 | 55.279 | -5.821 | -5.821 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 477 | LEU | 0 | 0.002 | 0.002 | 51.281 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 478 | THR | 0 | -0.001 | -0.007 | 55.152 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 479 | TYR | 0 | -0.030 | -0.013 | 57.768 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 480 | GLU | -1 | -0.751 | -0.856 | 55.225 | 5.800 | 5.800 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 481 | PHE | 0 | -0.006 | 0.021 | 52.493 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 482 | LYS | 1 | 0.941 | 0.967 | 55.684 | -5.211 | -5.211 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 483 | GLY | 0 | 0.017 | 0.014 | 59.095 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 484 | HIS | 0 | 0.060 | 0.011 | 54.468 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 485 | SER | 0 | -0.034 | -0.005 | 55.635 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 486 | LEU | 0 | -0.031 | -0.006 | 56.988 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 487 | LEU | 0 | -0.014 | -0.007 | 57.718 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 488 | GLN | 0 | -0.022 | -0.019 | 52.960 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 489 | ALA | 0 | 0.016 | 0.009 | 56.483 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 490 | ALA | 0 | -0.024 | -0.012 | 58.939 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 491 | ARG | 1 | 0.858 | 0.923 | 54.368 | -5.892 | -5.892 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 492 | GLU | -1 | -0.885 | -0.923 | 53.672 | 6.003 | 6.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 493 | ALA | 0 | -0.034 | -0.006 | 58.167 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 494 | ASP | -1 | -0.817 | -0.902 | 58.555 | 5.403 | 5.403 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 495 | LEU | 0 | 0.005 | -0.022 | 61.015 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 496 | ALA | 0 | -0.019 | -0.013 | 62.204 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 497 | LYS | 1 | 0.934 | 0.971 | 56.307 | -5.704 | -5.704 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 498 | VAL | 0 | 0.027 | 0.018 | 61.153 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 499 | LYS | 1 | 0.932 | 0.958 | 63.537 | -4.749 | -4.749 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 500 | LYS | 1 | 0.963 | 0.981 | 59.677 | -5.393 | -5.393 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 501 | THR | 0 | -0.054 | -0.038 | 60.118 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 502 | LEU | 0 | -0.001 | 0.003 | 62.895 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 503 | ALA | 0 | -0.033 | -0.010 | 66.072 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 504 | LEU | 0 | -0.059 | -0.030 | 64.832 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 505 | GLU | -1 | -0.906 | -0.932 | 67.953 | 4.755 | 4.755 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 506 | ILE | 0 | 0.010 | -0.015 | 70.089 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 507 | ILE | 0 | -0.064 | -0.010 | 73.149 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 508 | ASN | 0 | -0.013 | -0.013 | 75.370 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 509 | PHE | 0 | 0.001 | 0.004 | 74.824 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 510 | LYS | 1 | 0.836 | 0.908 | 76.890 | -4.010 | -4.010 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 511 | GLN | 0 | 0.027 | 0.013 | 79.446 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 512 | PRO | 0 | 0.000 | -0.005 | 78.839 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 513 | GLN | 0 | -0.033 | -0.009 | 81.384 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 514 | SER | 0 | 0.000 | -0.030 | 85.120 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 515 | HIS | 0 | 0.017 | 0.004 | 81.279 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 516 | GLU | -1 | -0.839 | -0.885 | 84.235 | 3.678 | 3.678 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 517 | THR | 0 | 0.047 | 0.014 | 80.788 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 518 | ALA | 0 | 0.056 | 0.011 | 80.154 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 519 | LEU | 0 | 0.017 | 0.015 | 82.171 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 520 | HIS | 0 | 0.047 | 0.031 | 84.322 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 521 | CYS | 0 | -0.041 | -0.015 | 84.890 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 522 | ALA | 0 | -0.020 | -0.021 | 84.878 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 523 | VAL | 0 | -0.034 | -0.025 | 86.926 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 524 | ALA | 0 | 0.042 | 0.034 | 89.962 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 525 | SER | 0 | -0.023 | -0.001 | 89.026 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 526 | LEU | 0 | 0.052 | 0.017 | 91.179 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 527 | HIS | 0 | -0.003 | 0.010 | 89.874 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 528 | PRO | 0 | 0.070 | 0.017 | 91.071 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 529 | LYS | 1 | 0.875 | 0.934 | 86.798 | -3.709 | -3.709 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 530 | ARG | 1 | 0.865 | 0.926 | 87.409 | -3.413 | -3.413 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 531 | LYS | 1 | 0.946 | 0.979 | 87.783 | -3.611 | -3.611 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 532 | GLN | 0 | 0.031 | 0.000 | 84.886 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 533 | VAL | 0 | -0.006 | 0.001 | 82.885 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 534 | ALA | 0 | 0.068 | 0.028 | 82.952 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 535 | GLU | -1 | -0.795 | -0.910 | 83.696 | 3.816 | 3.816 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 536 | LEU | 0 | -0.069 | -0.034 | 77.200 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 537 | LEU | 0 | 0.002 | 0.000 | 78.953 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 538 | LEU | 0 | 0.022 | 0.010 | 79.029 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 539 | ARG | 1 | 0.894 | 0.955 | 77.773 | -4.031 | -4.031 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 540 | LYS | 1 | 0.896 | 0.949 | 72.466 | -4.387 | -4.387 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 541 | GLY | 0 | 0.062 | 0.040 | 74.739 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 542 | ALA | 0 | -0.034 | -0.010 | 76.561 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 543 | ASN | 0 | -0.013 | -0.027 | 79.492 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 544 | VAL | 0 | 0.027 | 0.002 | 81.240 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 545 | ASN | 0 | -0.045 | -0.015 | 84.479 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 546 | GLU | -1 | -0.845 | -0.888 | 81.298 | 3.975 | 3.975 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 547 | LYS | 1 | 0.823 | 0.909 | 84.630 | -3.645 | -3.645 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 548 | ASN | 0 | -0.002 | 0.002 | 85.821 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 549 | LYS | 1 | 0.982 | 0.977 | 87.668 | -3.635 | -3.635 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 550 | ASP | -1 | -0.937 | -0.955 | 88.835 | 3.501 | 3.501 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 551 | PHE | 0 | -0.045 | -0.038 | 89.339 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 552 | MET | 0 | 0.009 | 0.025 | 91.219 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 553 | THR | 0 | -0.002 | -0.018 | 89.003 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 554 | PRO | 0 | 0.024 | -0.009 | 86.604 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 555 | LEU | 0 | 0.054 | 0.029 | 89.712 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 556 | HIS | 0 | 0.005 | 0.019 | 92.697 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 557 | VAL | 0 | -0.006 | 0.005 | 90.886 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 558 | ALA | 0 | -0.003 | -0.002 | 92.727 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 559 | ALA | 0 | 0.023 | 0.001 | 94.586 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 560 | GLU | -1 | -0.749 | -0.853 | 96.424 | 3.337 | 3.337 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 561 | ARG | 1 | 0.792 | 0.895 | 94.989 | -3.461 | -3.461 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 562 | ALA | 0 | 0.039 | 0.029 | 98.942 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 563 | HIS | 0 | -0.099 | -0.051 | 93.771 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 564 | ASN | 0 | 0.082 | 0.022 | 95.394 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 565 | ASP | -1 | -0.804 | -0.873 | 93.115 | 3.499 | 3.499 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 566 | VAL | 0 | -0.004 | -0.021 | 89.587 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 567 | MET | 0 | -0.024 | 0.011 | 91.097 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 568 | GLU | -1 | -0.911 | -0.930 | 92.766 | 3.515 | 3.515 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 569 | VAL | 0 | -0.039 | -0.019 | 86.659 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 570 | LEU | 0 | -0.012 | -0.005 | 87.465 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 571 | HIS | 0 | 0.061 | 0.028 | 88.863 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 572 | LYS | 1 | 0.891 | 0.965 | 84.208 | -3.815 | -3.815 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 573 | HIS | 0 | -0.131 | -0.068 | 82.960 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 574 | GLY | 0 | 0.038 | 0.025 | 85.274 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 575 | ALA | 0 | -0.050 | -0.024 | 87.615 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 576 | LYS | 1 | 0.937 | 0.955 | 86.498 | -3.775 | -3.775 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 577 | MET | 0 | 0.019 | 0.017 | 91.313 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 578 | ASN | 0 | 0.038 | 0.025 | 94.898 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 579 | ALA | 0 | -0.042 | -0.012 | 91.788 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 580 | LEU | 0 | 0.011 | 0.006 | 93.681 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 581 | ASP | -1 | -0.745 | -0.860 | 94.013 | 3.387 | 3.387 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 582 | SER | 0 | -0.017 | -0.017 | 94.288 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 583 | LEU | 0 | 0.008 | 0.012 | 95.822 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 584 | GLY | 0 | 0.010 | 0.004 | 98.145 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 585 | GLN | 0 | -0.051 | -0.030 | 98.961 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 586 | THR | 0 | 0.060 | 0.018 | 97.716 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 587 | ALA | 0 | 0.018 | -0.015 | 96.040 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 588 | LEU | 0 | 0.034 | 0.019 | 98.082 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 589 | HIS | 0 | 0.034 | 0.036 | 101.535 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 590 | ARG | 1 | 0.801 | 0.880 | 97.787 | -3.361 | -3.361 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 591 | ALA | 0 | 0.005 | 0.001 | 101.247 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 592 | ALA | 0 | 0.004 | -0.011 | 102.806 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 593 | LEU | 0 | -0.017 | -0.004 | 103.967 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 594 | ALA | 0 | -0.040 | -0.014 | 103.752 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 595 | GLY | 0 | -0.011 | 0.004 | 105.814 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 596 | HIS | 0 | -0.049 | -0.025 | 102.108 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 597 | LEU | 0 | 0.067 | 0.023 | 105.218 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 598 | GLN | 0 | 0.036 | 0.008 | 102.849 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 599 | THR | 0 | -0.013 | -0.030 | 99.558 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 600 | CYS | 0 | 0.020 | 0.009 | 101.499 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 601 | ARG | 1 | 0.959 | 0.988 | 103.754 | -3.004 | -3.004 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 602 | LEU | 0 | -0.052 | -0.014 | 98.820 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 603 | LEU | 0 | 0.022 | 0.016 | 97.220 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 604 | LEU | 0 | 0.027 | 0.017 | 99.950 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 605 | SER | 0 | -0.067 | -0.033 | 100.279 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 606 | TYR | 0 | -0.034 | -0.037 | 95.939 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 607 | GLY | 0 | 0.023 | 0.018 | 96.827 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 608 | SER | 0 | -0.084 | -0.057 | 98.939 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 609 | ASP | -1 | -0.851 | -0.911 | 99.852 | 3.151 | 3.151 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 610 | PRO | 0 | -0.010 | -0.012 | 102.095 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 611 | SER | 0 | -0.100 | -0.065 | 104.872 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 612 | ILE | 0 | 0.002 | 0.001 | 99.547 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 613 | ILE | 0 | -0.009 | -0.006 | 103.815 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 614 | SER | 0 | -0.023 | -0.003 | 102.837 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 615 | LEU | 0 | 0.018 | -0.008 | 99.107 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 616 | GLN | 0 | -0.076 | -0.037 | 103.476 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 617 | GLY | 0 | 0.004 | 0.012 | 106.515 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 618 | PHE | 0 | -0.047 | -0.024 | 107.332 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 619 | THR | 0 | 0.039 | 0.009 | 106.604 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 620 | ALA | 0 | 0.040 | 0.001 | 105.131 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 621 | ALA | 0 | 0.033 | 0.005 | 107.053 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 622 | GLN | 0 | 0.012 | 0.020 | 110.656 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 623 | MET | 0 | -0.034 | 0.000 | 105.244 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 624 | GLY | 0 | 0.026 | 0.035 | 110.166 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 625 | ASN | 0 | 0.007 | 0.002 | 111.003 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 626 | GLU | -1 | -0.866 | -0.943 | 113.764 | 2.745 | 2.745 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 627 | ALA | 0 | 0.027 | 0.011 | 113.169 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 628 | VAL | 0 | -0.056 | -0.027 | 108.677 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 629 | GLN | 0 | -0.039 | -0.036 | 111.041 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 630 | GLN | 0 | -0.051 | -0.015 | 113.289 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 631 | ILE | 0 | -0.027 | -0.016 | 107.779 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 632 | LEU | 0 | -0.018 | -0.013 | 106.598 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 633 | SER | 0 | -0.043 | -0.002 | 110.020 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 634 | GLU | -1 | -0.901 | -0.926 | 111.135 | 2.893 | 2.893 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 635 | SER | 0 | -0.105 | -0.058 | 106.740 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |