FMODB ID: 2JRLR
Calculation Name: 1ZJK-A-Xray372
Preferred Name: Mannan-binding lectin serine protease 2
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 1ZJK
Chain ID: A
ChEMBL ID: CHEMBL4295646
UniProt ID: O00187
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 | 384 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5643410.197057 |
---|---|
FMO2-HF: Nuclear repulsion | 5490963.904072 |
FMO2-HF: Total energy | -152446.292985 |
FMO2-MP2: Total energy | -152881.137852 |
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:296:THR)
Summations of interaction energy for
fragment #1(A:296: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. |
-20.306 | -20.693 | 8.18 | -3.716 | -4.077 | 0.038 |
Interaction energy analysis for fragmet #1(A:296: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 | A | 298 | HIS | 0 | -0.048 | -0.024 | 3.853 | -1.540 | 0.108 | -0.020 | -0.701 | -0.927 | 0.001 |
4 | A | 299 | ALA | 0 | 0.025 | -0.004 | 6.269 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 300 | CYS | 0 | -0.023 | 0.034 | 10.072 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 301 | PRO | 0 | -0.008 | -0.013 | 12.615 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 302 | TYR | 0 | -0.034 | -0.022 | 15.917 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 303 | PRO | 0 | 0.013 | 0.019 | 18.077 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 304 | MET | 0 | -0.033 | -0.024 | 20.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 305 | ALA | 0 | 0.025 | 0.015 | 24.295 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 306 | PRO | 0 | -0.014 | 0.007 | 27.049 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 307 | PRO | 0 | 0.006 | -0.021 | 29.622 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 308 | ASN | 0 | -0.013 | -0.009 | 33.338 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 309 | GLY | 0 | 0.035 | 0.011 | 31.423 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 310 | HIS | 0 | -0.064 | -0.021 | 29.150 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 311 | VAL | 0 | 0.046 | 0.007 | 22.643 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 312 | SER | 0 | 0.022 | 0.014 | 25.765 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 313 | PRO | 0 | 0.004 | 0.015 | 21.151 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 314 | VAL | 0 | 0.038 | 0.035 | 21.612 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 315 | GLN | 0 | -0.037 | -0.017 | 15.752 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 316 | ALA | 0 | 0.030 | 0.017 | 18.538 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 317 | LYS | 1 | 0.841 | 0.901 | 13.563 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 318 | TYR | 0 | 0.041 | 0.017 | 14.202 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 319 | ILE | 0 | -0.019 | -0.009 | 8.831 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 320 | LEU | 0 | 0.002 | -0.009 | 5.434 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 321 | LYS | 1 | 0.806 | 0.906 | 8.937 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 322 | ASP | -1 | -0.735 | -0.843 | 12.117 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 323 | SER | 0 | -0.079 | -0.069 | 14.417 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 324 | PHE | 0 | 0.008 | -0.008 | 17.750 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 325 | SER | 0 | 0.034 | 0.021 | 20.971 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 326 | ILE | 0 | -0.038 | -0.007 | 24.457 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 327 | PHE | 0 | -0.026 | -0.013 | 27.185 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 328 | CYS | 0 | -0.023 | 0.008 | 30.902 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 329 | GLU | -1 | -0.825 | -0.903 | 33.994 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 330 | THR | 0 | -0.023 | -0.031 | 37.304 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 331 | GLY | 0 | 0.045 | 0.009 | 40.036 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 332 | TYR | 0 | -0.057 | -0.011 | 37.013 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 333 | GLU | -1 | -0.874 | -0.953 | 35.986 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 334 | LEU | 0 | -0.025 | -0.027 | 29.470 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 335 | LEU | 0 | 0.035 | 0.034 | 32.637 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 336 | GLN | 0 | -0.038 | -0.037 | 25.190 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 337 | GLY | 0 | 0.004 | 0.012 | 30.495 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 338 | HIS | 0 | 0.001 | -0.009 | 32.947 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 339 | LEU | 0 | -0.008 | 0.000 | 31.691 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 340 | PRO | 0 | 0.076 | 0.039 | 33.282 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 341 | LEU | 0 | -0.073 | -0.023 | 28.291 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 342 | LYS | 1 | 0.946 | 0.961 | 31.677 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 343 | SER | 0 | 0.010 | 0.004 | 28.347 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 344 | PHE | 0 | 0.006 | 0.008 | 22.565 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 345 | THR | 0 | -0.023 | -0.028 | 21.329 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 346 | ALA | 0 | 0.017 | 0.025 | 18.984 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 347 | VAL | 0 | -0.026 | -0.024 | 14.388 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 349 | GLN | 0 | 0.056 | 0.018 | 10.614 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 350 | LYS | 1 | 0.863 | 0.916 | 1.875 | -19.285 | -21.320 | 8.200 | -3.015 | -3.150 | 0.037 |
55 | A | 351 | ASP | -1 | -0.862 | -0.935 | 6.092 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 352 | GLY | 0 | 0.001 | 0.013 | 8.614 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 353 | DSN | 0 | -0.030 | -0.016 | 10.036 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 354 | TRP | 0 | 0.001 | -0.022 | 12.649 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 355 | ASP | -1 | -0.847 | -0.929 | 15.373 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 356 | ARG | 1 | 0.866 | 0.947 | 16.884 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 357 | PRO | 0 | 0.000 | 0.011 | 20.106 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 358 | MET | 0 | 0.015 | 0.006 | 21.443 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 359 | PRO | 0 | -0.019 | 0.007 | 24.749 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 360 | ALA | 0 | -0.001 | -0.017 | 28.168 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 362 | SER | 0 | 0.012 | 0.018 | 33.795 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 363 | ILE | 0 | -0.026 | -0.007 | 36.994 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 364 | VAL | 0 | 0.014 | 0.013 | 40.266 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 365 | ASP | -1 | -0.843 | -0.918 | 41.965 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 366 | CYS | 0 | -0.035 | 0.043 | 44.942 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 367 | GLY | 0 | 0.036 | 0.032 | 47.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 368 | PRO | 0 | -0.037 | -0.051 | 49.239 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 369 | PRO | 0 | -0.029 | 0.011 | 52.931 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 370 | ASP | -1 | -0.898 | -0.944 | 55.058 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 371 | ASP | -1 | -0.892 | -0.946 | 57.311 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 372 | LEU | 0 | -0.026 | -0.021 | 60.972 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 373 | PRO | 0 | -0.042 | -0.031 | 63.523 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 374 | SER | 0 | 0.007 | 0.010 | 66.662 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 375 | GLY | 0 | 0.014 | -0.003 | 67.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 376 | ARG | 1 | 0.862 | 0.940 | 65.009 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 377 | VAL | 0 | 0.020 | 0.003 | 59.151 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 378 | GLU | -1 | -0.946 | -0.959 | 61.557 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 379 | TYR | 0 | 0.035 | 0.004 | 54.413 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 380 | ILE | 0 | -0.007 | -0.001 | 58.178 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 381 | THR | 0 | -0.007 | 0.002 | 52.083 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 382 | GLY | 0 | 0.023 | 0.018 | 55.180 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 383 | PRO | 0 | -0.036 | -0.040 | 55.521 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 384 | GLY | 0 | 0.012 | 0.015 | 54.117 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 385 | VAL | 0 | -0.049 | -0.013 | 49.884 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 386 | THR | 0 | -0.038 | -0.053 | 48.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 387 | THR | 0 | 0.032 | 0.024 | 44.990 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 388 | TYR | 0 | -0.012 | -0.015 | 44.039 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 389 | LYS | 1 | 0.738 | 0.844 | 46.284 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 390 | ALA | 0 | -0.011 | 0.025 | 49.279 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 391 | VAL | 0 | -0.021 | -0.022 | 51.452 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 392 | ILE | 0 | -0.012 | -0.002 | 55.026 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 393 | GLN | 0 | -0.046 | -0.037 | 57.705 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 394 | TYR | 0 | 0.018 | -0.001 | 58.319 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 395 | SER | 0 | -0.054 | -0.045 | 63.238 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 396 | CYS | 0 | 0.025 | 0.033 | 66.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 397 | GLU | -1 | -0.922 | -0.970 | 69.866 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 398 | GLU | -1 | -0.946 | -0.979 | 72.920 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 399 | THR | 0 | -0.006 | -0.002 | 75.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 400 | PHE | 0 | -0.038 | -0.017 | 76.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 401 | TYR | 0 | 0.036 | 0.020 | 72.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 402 | THR | 0 | -0.042 | -0.010 | 72.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 403 | MET | 0 | 0.028 | 0.014 | 65.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 404 | LYS | 1 | 0.884 | 0.958 | 68.154 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 405 | VAL | 0 | 0.029 | 0.026 | 62.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 406 | ASN | 0 | -0.014 | -0.031 | 60.706 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 407 | ASP | -1 | -0.809 | -0.888 | 62.538 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 408 | GLY | 0 | 0.047 | 0.028 | 63.008 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 409 | LYS | 1 | 0.812 | 0.913 | 59.014 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 410 | TYR | 0 | -0.019 | -0.030 | 55.517 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 411 | VAL | 0 | -0.011 | -0.004 | 50.964 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 413 | GLU | -1 | -0.779 | -0.893 | 47.662 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 414 | ALA | 0 | -0.013 | -0.021 | 42.376 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 415 | ASP | -1 | -0.866 | -0.920 | 42.262 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 416 | GLY | 0 | 0.036 | 0.016 | 44.162 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 417 | PHE | 0 | -0.020 | -0.007 | 45.375 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 418 | TRP | 0 | 0.025 | 0.012 | 49.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 419 | THR | 0 | -0.054 | -0.027 | 50.902 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 420 | SER | 0 | 0.007 | -0.008 | 53.552 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 421 | SER | 0 | -0.016 | -0.030 | 56.124 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 422 | LYS | 1 | 0.755 | 0.868 | 58.335 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 423 | GLY | 0 | -0.001 | -0.001 | 54.207 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 424 | GLU | -1 | -0.771 | -0.859 | 54.227 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 425 | LYS | 1 | 0.827 | 0.899 | 48.664 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 426 | SER | 0 | -0.013 | -0.013 | 54.029 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 427 | LEU | 0 | 0.031 | 0.039 | 56.790 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 428 | PRO | 0 | -0.008 | 0.023 | 59.740 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 429 | VAL | 0 | 0.025 | -0.009 | 62.892 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 431 | GLU | -1 | -0.868 | -0.942 | 69.248 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 432 | PRO | 0 | -0.015 | -0.014 | 72.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 433 | VAL | 0 | -0.052 | -0.012 | 75.503 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 434 | CYS | 0 | -0.021 | -0.014 | 78.197 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 435 | GLY | 0 | 0.032 | 0.010 | 81.130 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 436 | LEU | 0 | -0.006 | 0.002 | 82.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 437 | SER | 0 | -0.021 | -0.041 | 85.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 438 | ALA | 0 | -0.022 | -0.001 | 89.188 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 439 | ARG | 1 | 0.806 | 0.888 | 91.842 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 440 | THR | 0 | -0.012 | -0.008 | 93.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 441 | THR | 0 | 0.059 | 0.022 | 95.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 442 | GLY | 0 | 0.027 | 0.029 | 96.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 443 | GLY | 0 | -0.039 | -0.011 | 97.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 444 | GLN | 0 | -0.008 | -0.025 | 101.123 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 445 | ILE | 0 | -0.018 | 0.007 | 102.962 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 446 | TYR | 0 | -0.067 | -0.057 | 105.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 447 | GLY | 0 | 0.045 | 0.026 | 105.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 448 | GLY | 0 | -0.006 | 0.003 | 103.312 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 449 | GLN | 0 | -0.024 | 0.001 | 101.025 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 450 | LYS | 1 | 0.900 | 0.927 | 98.153 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 451 | ALA | 0 | 0.007 | 0.014 | 94.360 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 452 | LYS | 1 | 0.803 | 0.873 | 94.929 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 453 | PRO | 0 | -0.021 | -0.033 | 90.826 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 454 | GLY | 0 | 0.090 | 0.046 | 88.498 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 455 | ASP | -1 | -0.830 | -0.873 | 89.408 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 456 | PHE | 0 | 0.034 | 0.017 | 89.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 457 | PRO | 0 | -0.036 | 0.002 | 84.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 458 | TRP | 0 | 0.091 | 0.058 | 84.202 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 459 | GLN | 0 | -0.045 | -0.015 | 85.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 460 | VAL | 0 | -0.002 | -0.003 | 83.155 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 461 | LEU | 0 | -0.073 | -0.030 | 86.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 462 | ILE | 0 | 0.017 | 0.007 | 84.724 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 463 | LEU | 0 | 0.003 | -0.005 | 86.437 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 464 | GLY | 0 | 0.014 | 0.010 | 86.238 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 465 | GLY | 0 | -0.013 | -0.011 | 86.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 466 | THR | 0 | -0.006 | -0.003 | 87.257 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 467 | THR | 0 | -0.100 | -0.069 | 89.760 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 468 | ALA | 0 | -0.005 | 0.016 | 89.296 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 469 | ALA | 0 | -0.011 | -0.016 | 89.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 470 | GLY | 0 | 0.060 | 0.038 | 86.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 471 | ALA | 0 | -0.074 | -0.027 | 85.168 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 472 | LEU | 0 | -0.021 | -0.003 | 78.465 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 473 | LEU | 0 | 0.001 | -0.010 | 78.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 474 | TYR | 0 | 0.021 | 0.008 | 74.155 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 475 | ASP | -1 | -0.744 | -0.885 | 72.657 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 476 | ASN | 0 | 0.006 | -0.001 | 70.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 477 | TRP | 0 | 0.074 | 0.055 | 71.972 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 478 | VAL | 0 | -0.027 | -0.013 | 76.845 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 479 | LEU | 0 | 0.012 | 0.020 | 80.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 480 | THR | 0 | 0.011 | -0.020 | 82.966 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 481 | ALA | 0 | 0.013 | 0.017 | 85.987 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 482 | ALA | 0 | -0.021 | 0.000 | 86.138 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 483 | HIS | 0 | -0.027 | -0.027 | 87.139 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 484 | ALA | 0 | -0.029 | -0.001 | 88.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 485 | VAL | 0 | 0.043 | 0.020 | 83.834 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 486 | TYR | 0 | 0.055 | 0.030 | 84.846 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 487 | GLU | -1 | -0.929 | -0.963 | 85.390 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 488 | GLN | 0 | -0.005 | -0.011 | 83.160 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 489 | LYS | 1 | 0.872 | 0.963 | 80.754 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 490 | HIS | 0 | -0.013 | -0.019 | 79.209 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 491 | ASP | -1 | -0.847 | -0.907 | 78.990 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 492 | ALA | 0 | 0.033 | 0.024 | 76.570 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 493 | SER | 0 | -0.054 | -0.028 | 77.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 494 | ALA | 0 | -0.009 | -0.002 | 78.780 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 495 | LEU | 0 | -0.017 | -0.008 | 81.146 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 496 | ASP | -1 | -0.789 | -0.845 | 81.504 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 497 | ILE | 0 | 0.007 | 0.009 | 79.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 498 | ARG | 1 | 0.794 | 0.866 | 82.516 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 499 | MET | 0 | 0.051 | 0.032 | 80.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 500 | GLY | 0 | 0.052 | 0.032 | 84.780 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 501 | THR | 0 | -0.059 | -0.042 | 85.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 502 | LEU | 0 | 0.021 | 0.016 | 89.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 503 | LYS | 1 | 0.880 | 0.945 | 92.172 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 504 | ARG | 1 | 0.950 | 0.966 | 91.875 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 505 | LEU | 0 | -0.019 | -0.007 | 92.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 506 | SER | 0 | -0.056 | -0.037 | 90.438 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 507 | PRO | 0 | 0.005 | 0.016 | 88.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 508 | HIS | 0 | 0.009 | 0.005 | 87.090 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 509 | TYR | 0 | -0.051 | -0.052 | 84.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 510 | THR | 0 | 0.036 | 0.027 | 79.737 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 511 | GLN | 0 | -0.033 | -0.026 | 79.992 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 512 | ALA | 0 | -0.012 | -0.001 | 78.021 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 513 | TRP | 0 | 0.033 | 0.016 | 76.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 514 | SER | 0 | -0.011 | -0.023 | 76.377 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 515 | GLU | -1 | -0.860 | -0.905 | 69.860 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 516 | ALA | 0 | 0.000 | -0.006 | 73.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 517 | VAL | 0 | 0.002 | 0.000 | 75.264 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 518 | PHE | 0 | -0.008 | -0.004 | 72.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 519 | ILE | 0 | 0.013 | -0.009 | 78.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 520 | HIS | 0 | 0.048 | 0.038 | 80.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 521 | GLU | -1 | -0.849 | -0.922 | 79.765 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 522 | GLY | 0 | -0.005 | -0.001 | 82.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 523 | TYR | 0 | -0.056 | -0.042 | 85.466 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 524 | THR | 0 | -0.044 | -0.031 | 87.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 525 | HIS | 0 | 0.008 | 0.006 | 89.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 526 | ASP | -1 | -0.934 | -0.965 | 91.330 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 527 | ALA | 0 | -0.074 | -0.043 | 93.578 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 528 | GLY | 0 | -0.011 | 0.001 | 94.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 529 | PHE | 0 | 0.010 | 0.001 | 93.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 530 | ASP | -1 | -0.804 | -0.873 | 90.593 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 531 | ASN | 0 | 0.009 | 0.011 | 86.246 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 532 | ASP | -1 | -0.697 | -0.793 | 87.117 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 533 | ILE | 0 | -0.061 | -0.018 | 83.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 534 | ALA | 0 | 0.006 | 0.001 | 82.566 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 535 | LEU | 0 | -0.002 | 0.012 | 77.379 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 536 | ILE | 0 | -0.013 | -0.007 | 78.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 537 | LYS | 1 | 0.833 | 0.937 | 68.960 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 538 | LEU | 0 | -0.009 | -0.017 | 74.849 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 539 | ASN | 0 | -0.048 | -0.041 | 71.279 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 540 | ASN | 0 | -0.037 | -0.021 | 69.589 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 541 | LYS | 1 | 0.843 | 0.917 | 68.486 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 542 | VAL | 0 | -0.023 | -0.012 | 72.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 543 | VAL | 0 | 0.008 | -0.004 | 74.532 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 544 | ILE | 0 | -0.007 | 0.002 | 76.179 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 545 | ASN | 0 | -0.016 | -0.016 | 78.154 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 546 | SER | 0 | 0.036 | 0.008 | 81.015 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 547 | ASN | 0 | -0.063 | -0.037 | 84.366 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 548 | ILE | 0 | -0.015 | -0.002 | 80.149 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 549 | THR | 0 | 0.018 | -0.004 | 80.848 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 550 | PRO | 0 | 0.006 | 0.031 | 78.359 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 551 | ILE | 0 | -0.030 | 0.004 | 81.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 553 | LEU | 0 | 0.079 | 0.030 | 78.546 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 554 | PRO | 0 | -0.035 | -0.001 | 82.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 555 | ARG | 1 | 0.795 | 0.846 | 82.228 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 556 | LYS | 1 | 0.869 | 0.909 | 82.542 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 557 | GLU | -1 | -0.794 | -0.887 | 84.286 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 558 | ALA | 0 | 0.016 | 0.015 | 86.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 559 | GLU | -1 | -0.772 | -0.880 | 88.493 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 560 | SER | 0 | -0.140 | -0.084 | 90.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 561 | PHE | 0 | -0.045 | -0.014 | 88.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 562 | MET | 0 | -0.043 | 0.004 | 91.156 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 563 | ARG | 1 | 0.952 | 0.988 | 94.332 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 564 | THR | 0 | -0.026 | -0.039 | 97.692 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 565 | ASP | -1 | -0.946 | -0.971 | 101.199 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 566 | ASP | -1 | -0.855 | -0.904 | 97.115 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 567 | ILE | 0 | -0.078 | -0.049 | 99.067 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 568 | GLY | 0 | 0.050 | 0.028 | 95.953 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 569 | THR | 0 | -0.068 | -0.048 | 94.984 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 570 | ALA | 0 | 0.029 | 0.036 | 94.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 571 | SER | 0 | -0.017 | -0.028 | 92.411 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 572 | GLY | 0 | -0.001 | 0.004 | 94.394 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 573 | TRP | 0 | -0.079 | -0.063 | 90.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 574 | GLY | 0 | -0.025 | -0.026 | 97.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 575 | LEU | 0 | -0.050 | -0.028 | 93.202 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 576 | THR | 0 | 0.036 | 0.018 | 96.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 577 | GLN | 0 | 0.019 | 0.021 | 98.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 578 | ARG | 1 | 0.997 | 0.980 | 102.425 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 579 | GLY | 0 | -0.017 | 0.002 | 104.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 580 | PHE | 0 | -0.019 | -0.019 | 104.224 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 581 | LEU | 0 | 0.045 | 0.044 | 97.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 582 | ALA | 0 | 0.035 | 0.033 | 99.708 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 583 | ARG | 1 | 0.950 | 0.954 | 98.461 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 584 | ASN | 0 | -0.030 | -0.009 | 97.194 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 585 | LEU | 0 | 0.027 | 0.037 | 92.100 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 586 | MET | 0 | -0.042 | -0.016 | 96.124 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 587 | TYR | 0 | -0.032 | -0.041 | 96.609 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 588 | VAL | 0 | 0.003 | 0.009 | 98.496 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 589 | ASP | -1 | -0.765 | -0.846 | 98.817 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 590 | ILE | 0 | -0.025 | -0.025 | 98.671 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 591 | PRO | 0 | 0.037 | 0.030 | 100.101 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 592 | ILE | 0 | -0.012 | 0.006 | 95.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 593 | VAL | 0 | -0.052 | -0.037 | 100.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 594 | ASP | -1 | -0.801 | -0.913 | 101.407 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 595 | HIS | 0 | 0.021 | 0.009 | 96.834 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 596 | GLN | 0 | -0.003 | 0.012 | 100.998 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 597 | LYS | 1 | 0.884 | 0.949 | 103.895 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 598 | CYS | 0 | -0.064 | -0.042 | 96.197 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 599 | THR | 0 | 0.042 | 0.005 | 101.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 600 | ALA | 0 | -0.007 | -0.010 | 103.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 601 | ALA | 0 | -0.108 | -0.048 | 106.587 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 602 | TYR | 0 | 0.011 | -0.020 | 103.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 603 | GLU | -1 | -0.800 | -0.893 | 104.041 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 604 | LYS | 1 | 0.815 | 0.924 | 107.267 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 605 | PRO | 0 | 0.005 | 0.015 | 110.307 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 606 | PRO | 0 | -0.053 | -0.039 | 111.414 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 607 | TYR | 0 | 0.027 | 0.000 | 105.606 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 608 | PRO | 0 | -0.016 | 0.006 | 103.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 609 | ARG | 1 | 0.946 | 0.969 | 104.054 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 610 | GLY | 0 | -0.025 | -0.011 | 100.125 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 611 | SER | 0 | -0.036 | -0.020 | 98.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 612 | VAL | 0 | -0.018 | -0.008 | 98.326 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 613 | THR | 0 | 0.026 | -0.024 | 93.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 614 | ALA | 0 | 0.014 | -0.001 | 92.748 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 615 | ASN | 0 | -0.022 | -0.006 | 89.247 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 616 | MET | 0 | -0.062 | 0.027 | 91.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 617 | LEU | 0 | 0.020 | 0.019 | 92.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 619 | ALA | 0 | 0.058 | 0.045 | 98.832 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 620 | GLY | 0 | 0.007 | -0.001 | 100.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 621 | LEU | 0 | 0.008 | 0.014 | 103.667 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 622 | GLU | -1 | -0.790 | -0.875 | 107.065 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 623 | DSN | 0 | -0.042 | -0.023 | 110.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 624 | GLY | 0 | 0.042 | 0.038 | 108.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 625 | GLY | 0 | 0.012 | 0.005 | 108.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 626 | LYS | 1 | 0.838 | 0.894 | 104.671 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 627 | ASP | -1 | -0.871 | -0.921 | 105.170 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 628 | SER | 0 | -0.013 | 0.011 | 103.775 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 629 | CYS | 0 | -0.093 | -0.068 | 102.690 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 630 | ARG | 1 | 0.943 | 0.974 | 97.982 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 631 | GLY | 0 | 0.069 | 0.045 | 96.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 632 | ASP | -1 | -0.784 | -0.876 | 93.868 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 633 | SER | 0 | 0.011 | -0.025 | 92.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 634 | GLY | 0 | 0.061 | 0.016 | 89.552 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 635 | GLY | 0 | -0.012 | 0.000 | 88.993 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 636 | ALA | 0 | -0.006 | -0.003 | 88.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 637 | LEU | 0 | -0.046 | -0.011 | 90.232 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 638 | VAL | 0 | -0.008 | -0.018 | 89.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 639 | PHE | 0 | 0.058 | 0.025 | 90.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 640 | LEU | 0 | -0.015 | -0.003 | 90.453 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 641 | ASP | -1 | -0.770 | -0.844 | 86.798 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 642 | SER | 0 | 0.044 | 0.011 | 89.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 643 | GLU | -1 | -0.893 | -0.916 | 87.756 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 644 | THR | 0 | -0.102 | -0.073 | 83.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 645 | GLU | -1 | -0.906 | -0.959 | 86.228 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 646 | ARG | 1 | 0.830 | 0.934 | 81.268 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 647 | TRP | 0 | 0.016 | -0.004 | 87.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 648 | PHE | 0 | 0.006 | -0.014 | 85.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 649 | VAL | 0 | 0.013 | 0.001 | 85.036 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 650 | GLY | 0 | 0.048 | 0.002 | 87.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 651 | GLY | 0 | -0.029 | -0.022 | 89.947 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 652 | ILE | 0 | 0.006 | 0.015 | 86.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 653 | VAL | 0 | -0.071 | -0.035 | 90.747 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 654 | SER | 0 | -0.030 | -0.025 | 92.899 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 655 | TRP | 0 | 0.023 | -0.024 | 94.320 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 656 | GLY | 0 | 0.047 | 0.011 | 98.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 657 | SER | 0 | -0.018 | -0.008 | 101.694 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 658 | MET | 0 | -0.016 | -0.012 | 104.309 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 659 | ASN | 0 | -0.134 | -0.073 | 105.885 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 661 | GLY | 0 | 0.036 | 0.034 | 107.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 662 | GLU | -1 | -0.892 | -0.925 | 110.171 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 663 | ALA | 0 | 0.051 | 0.006 | 110.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 664 | GLY | 0 | -0.046 | -0.018 | 109.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 665 | GLN | 0 | -0.050 | -0.021 | 107.291 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 666 | TYR | 0 | -0.038 | -0.038 | 103.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 667 | GLY | 0 | 0.027 | 0.026 | 100.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 668 | VAL | 0 | 0.016 | -0.008 | 96.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 669 | TYR | 0 | -0.049 | -0.039 | 93.593 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 670 | THR | 0 | 0.005 | -0.015 | 88.692 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 671 | LYS | 1 | 0.829 | 0.887 | 89.846 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 672 | VAL | 0 | 0.014 | 0.006 | 84.539 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 673 | ILE | 0 | 0.010 | 0.004 | 84.919 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 674 | ASN | 0 | -0.052 | -0.028 | 84.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 675 | TYR | 0 | -0.026 | -0.033 | 82.703 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 676 | ILE | 0 | 0.001 | 0.018 | 79.291 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 677 | PRO | 0 | 0.058 | 0.020 | 77.225 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 678 | TRP | 0 | -0.079 | -0.042 | 76.380 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 679 | ILE | 0 | 0.011 | -0.010 | 76.903 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 680 | GLU | -1 | -0.935 | -0.977 | 74.198 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 681 | ASN | 0 | -0.027 | -0.009 | 72.300 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 682 | ILE | 0 | 0.005 | 0.012 | 71.761 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 683 | ILE | 0 | -0.031 | -0.023 | 72.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 684 | SER | 0 | -0.109 | -0.060 | 68.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 685 | ASP | -1 | -0.929 | -0.950 | 67.042 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 686 | PHE | 0 | -0.037 | -0.020 | 66.506 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |