FMODB ID: 72NMK
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 | 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 | 384 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5637041.003162 |
---|---|
FMO2-HF: Nuclear repulsion | 5484595.468671 |
FMO2-HF: Total energy | -152445.534491 |
FMO2-MP2: Total energy | -152880.217285 |
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. |
-20.997 | -21.533 | 9.239 | -4.169 | -4.534 | 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 | -0.020 | 3.804 | -1.918 | 0.099 | -0.029 | -0.872 | -1.116 | -0.001 |
4 | A | 299 | ALA | 0 | 0.003 | -0.011 | 6.115 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 300 | CYS | 0 | -0.029 | 0.014 | 9.900 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 301 | PRO | 0 | -0.021 | -0.015 | 12.545 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 302 | TYR | 0 | -0.043 | -0.023 | 15.794 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 303 | PRO | 0 | 0.008 | 0.021 | 17.911 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 304 | MET | 0 | -0.026 | -0.020 | 20.585 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 305 | ALA | 0 | 0.006 | 0.006 | 24.097 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 306 | PRO | 0 | -0.006 | 0.008 | 26.737 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 307 | PRO | 0 | 0.007 | -0.020 | 29.485 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 308 | ASN | 0 | -0.021 | -0.006 | 33.126 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 309 | GLY | 0 | 0.044 | 0.010 | 30.921 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 310 | HIS | 0 | -0.054 | -0.017 | 28.667 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 311 | VAL | 0 | 0.033 | 0.003 | 22.227 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 312 | SER | 0 | 0.012 | 0.006 | 25.050 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 313 | PRO | 0 | 0.006 | 0.018 | 20.886 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 314 | VAL | 0 | 0.049 | 0.038 | 21.643 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 315 | GLN | 0 | -0.037 | -0.008 | 15.449 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 316 | ALA | 0 | 0.032 | 0.008 | 18.156 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 317 | LYS | 1 | 0.868 | 0.907 | 13.089 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 318 | TYR | 0 | 0.035 | 0.022 | 13.877 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 319 | ILE | 0 | -0.008 | -0.007 | 8.255 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 320 | LEU | 0 | 0.028 | 0.007 | 5.617 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 321 | LYS | 1 | 0.830 | 0.920 | 8.955 | -0.625 | -0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 322 | ASP | -1 | -0.768 | -0.861 | 12.053 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 323 | SER | 0 | -0.002 | -0.032 | 14.212 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 324 | PHE | 0 | -0.015 | -0.012 | 17.557 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 325 | SER | 0 | -0.028 | -0.012 | 20.692 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 326 | ILE | 0 | -0.029 | -0.009 | 24.148 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 327 | PHE | 0 | -0.019 | -0.013 | 26.935 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 328 | CYS | 0 | -0.012 | 0.000 | 30.557 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 329 | GLU | -1 | -0.865 | -0.917 | 33.501 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 330 | THR | 0 | 0.007 | -0.021 | 36.676 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 331 | GLY | 0 | 0.023 | 0.010 | 39.767 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 332 | TYR | 0 | -0.034 | -0.007 | 36.550 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 333 | GLU | -1 | -0.900 | -0.954 | 35.787 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 334 | LEU | 0 | -0.031 | -0.026 | 29.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 335 | LEU | 0 | 0.034 | 0.027 | 31.943 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 336 | GLN | 0 | -0.021 | -0.012 | 25.317 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 337 | GLY | 0 | -0.013 | -0.005 | 30.150 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 338 | HIS | 0 | 0.032 | 0.009 | 32.667 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 339 | LEU | 0 | -0.029 | -0.006 | 31.319 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 340 | PRO | 0 | 0.102 | 0.043 | 32.996 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 341 | LEU | 0 | -0.095 | -0.032 | 27.860 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 342 | LYS | 1 | 0.954 | 0.972 | 31.045 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 343 | SER | 0 | 0.013 | 0.003 | 28.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 344 | PHE | 0 | 0.032 | 0.014 | 22.253 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 345 | THR | 0 | -0.035 | -0.034 | 20.747 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 346 | ALA | 0 | -0.004 | 0.038 | 18.562 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 347 | VAL | 0 | -0.006 | -0.018 | 14.220 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 349 | GLN | 0 | 0.053 | 0.011 | 10.573 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 350 | LYS | 1 | 0.857 | 0.909 | 1.845 | -19.377 | -21.930 | 9.268 | -3.297 | -3.418 | 0.039 |
55 | A | 351 | ASP | -1 | -0.889 | -0.946 | 6.042 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 352 | GLY | 0 | 0.023 | 0.025 | 8.507 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 353 | DSN | 0 | -0.041 | -0.026 | 9.997 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 354 | TRP | 0 | 0.007 | -0.015 | 12.635 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 355 | ASP | -1 | -0.855 | -0.933 | 15.277 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 356 | ARG | 1 | 0.874 | 0.943 | 16.606 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 357 | PRO | 0 | 0.002 | 0.006 | 20.013 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 358 | MET | 0 | 0.006 | 0.004 | 21.191 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 359 | PRO | 0 | -0.042 | -0.002 | 24.527 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 360 | ALA | 0 | 0.005 | -0.009 | 27.823 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 362 | SER | 0 | 0.008 | 0.014 | 33.411 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 363 | ILE | 0 | -0.038 | -0.011 | 36.763 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 364 | VAL | 0 | 0.019 | 0.020 | 40.101 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 365 | ASP | -1 | -0.831 | -0.916 | 41.900 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 366 | CYS | 0 | -0.070 | 0.021 | 44.705 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 367 | GLY | 0 | 0.017 | 0.023 | 47.674 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 368 | PRO | 0 | -0.028 | -0.044 | 48.935 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 369 | PRO | 0 | -0.027 | 0.010 | 52.525 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 370 | ASP | -1 | -0.886 | -0.940 | 55.009 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 371 | ASP | -1 | -0.909 | -0.951 | 56.989 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 372 | LEU | 0 | -0.029 | -0.017 | 60.620 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 373 | PRO | 0 | -0.031 | -0.030 | 62.983 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 374 | SER | 0 | -0.005 | 0.008 | 66.109 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 375 | GLY | 0 | 0.023 | 0.003 | 66.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 376 | ARG | 1 | 0.856 | 0.939 | 64.655 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 377 | VAL | 0 | 0.014 | -0.002 | 58.745 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 378 | GLU | -1 | -0.946 | -0.957 | 61.386 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 379 | TYR | 0 | 0.005 | -0.002 | 54.007 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 380 | ILE | 0 | -0.025 | -0.012 | 57.508 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 381 | THR | 0 | -0.016 | 0.001 | 51.782 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 382 | GLY | 0 | 0.038 | 0.009 | 54.778 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 383 | PRO | 0 | -0.018 | -0.023 | 54.873 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 384 | GLY | 0 | 0.013 | 0.012 | 53.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 385 | VAL | 0 | -0.062 | -0.014 | 49.411 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 386 | THR | 0 | -0.025 | -0.045 | 48.155 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 387 | THR | 0 | 0.035 | 0.030 | 44.898 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 388 | TYR | 0 | 0.006 | -0.009 | 43.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 389 | LYS | 1 | 0.742 | 0.833 | 45.936 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 390 | ALA | 0 | -0.017 | 0.022 | 49.087 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 391 | VAL | 0 | -0.013 | -0.020 | 51.320 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 392 | ILE | 0 | 0.013 | 0.012 | 54.870 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 393 | GLN | 0 | -0.049 | -0.057 | 57.333 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 394 | TYR | 0 | -0.017 | -0.021 | 57.982 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 395 | SER | 0 | -0.015 | -0.015 | 62.894 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 396 | CYS | 0 | 0.030 | 0.018 | 65.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 397 | GLU | -1 | -0.966 | -0.996 | 69.292 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 398 | GLU | -1 | -0.957 | -0.984 | 72.200 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 399 | THR | 0 | 0.001 | 0.004 | 74.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 400 | PHE | 0 | -0.011 | -0.013 | 76.693 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 401 | TYR | 0 | 0.039 | 0.021 | 72.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 402 | THR | 0 | -0.039 | -0.018 | 72.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 403 | MET | 0 | 0.027 | 0.019 | 65.292 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 404 | LYS | 1 | 0.917 | 0.979 | 68.118 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 405 | VAL | 0 | 0.034 | 0.001 | 62.214 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 406 | ASN | 0 | -0.031 | -0.016 | 60.630 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 407 | ASP | -1 | -0.832 | -0.918 | 62.251 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 408 | GLY | 0 | 0.040 | 0.030 | 62.324 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 409 | LYS | 1 | 0.860 | 0.954 | 58.346 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 410 | TYR | 0 | -0.022 | -0.025 | 55.075 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 411 | VAL | 0 | -0.011 | -0.003 | 50.764 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 413 | GLU | -1 | -0.771 | -0.875 | 47.615 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 414 | ALA | 0 | -0.004 | -0.020 | 42.269 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 415 | ASP | -1 | -0.867 | -0.925 | 42.364 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 416 | GLY | 0 | 0.042 | 0.015 | 44.095 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 417 | PHE | 0 | -0.019 | -0.001 | 45.214 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 418 | TRP | 0 | 0.028 | 0.012 | 48.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 419 | THR | 0 | -0.054 | -0.028 | 50.752 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 420 | SER | 0 | 0.010 | -0.011 | 53.388 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 421 | SER | 0 | 0.005 | -0.007 | 55.784 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 422 | LYS | 1 | 0.793 | 0.889 | 57.757 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 423 | GLY | 0 | -0.012 | -0.003 | 54.257 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 424 | GLU | -1 | -0.824 | -0.882 | 54.196 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 425 | LYS | 1 | 0.845 | 0.898 | 48.623 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 426 | SER | 0 | -0.004 | 0.009 | 54.017 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 427 | LEU | 0 | 0.027 | 0.028 | 56.851 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 428 | PRO | 0 | -0.011 | 0.017 | 59.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 429 | VAL | 0 | 0.033 | -0.003 | 62.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 431 | GLU | -1 | -0.882 | -0.952 | 68.915 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 432 | PRO | 0 | -0.009 | -0.005 | 71.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 433 | VAL | 0 | -0.060 | -0.017 | 75.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 434 | CYS | 0 | -0.035 | -0.009 | 77.830 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 435 | GLY | 0 | 0.023 | 0.004 | 80.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 436 | LEU | 0 | -0.003 | 0.001 | 81.659 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 437 | SER | 0 | -0.024 | -0.045 | 85.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 438 | ALA | 0 | -0.017 | -0.003 | 88.719 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 439 | ARG | 1 | 0.783 | 0.883 | 91.156 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 440 | THR | 0 | -0.009 | 0.003 | 93.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 441 | THR | 0 | 0.045 | 0.004 | 95.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 442 | GLY | 0 | 0.038 | 0.036 | 96.260 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 443 | GLY | 0 | -0.034 | -0.008 | 97.840 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 444 | GLN | 0 | -0.010 | -0.014 | 101.227 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 445 | ILE | 0 | -0.021 | -0.013 | 102.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 446 | TYR | 0 | -0.129 | -0.102 | 105.315 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 447 | GLY | 0 | 0.074 | 0.066 | 105.665 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 448 | GLY | 0 | -0.010 | -0.004 | 102.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 449 | GLN | 0 | 0.029 | 0.042 | 100.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 450 | LYS | 1 | 0.920 | 0.945 | 98.244 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 451 | ALA | 0 | -0.004 | 0.007 | 94.418 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 452 | LYS | 1 | 0.832 | 0.885 | 94.895 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 453 | PRO | 0 | -0.008 | -0.026 | 90.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 454 | GLY | 0 | 0.080 | 0.043 | 88.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 455 | ASP | -1 | -0.814 | -0.865 | 89.202 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 456 | PHE | 0 | 0.027 | 0.011 | 89.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 457 | PRO | 0 | -0.017 | 0.008 | 84.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 458 | TRP | 0 | 0.076 | 0.053 | 83.881 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 459 | GLN | 0 | -0.025 | 0.001 | 84.925 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 460 | VAL | 0 | -0.001 | -0.003 | 82.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 461 | LEU | 0 | -0.084 | -0.043 | 86.065 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 462 | ILE | 0 | 0.004 | 0.001 | 84.507 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 463 | LEU | 0 | 0.000 | -0.014 | 86.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 464 | GLY | 0 | 0.030 | 0.024 | 85.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 465 | GLY | 0 | -0.030 | -0.014 | 86.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 466 | THR | 0 | -0.018 | -0.016 | 87.021 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 467 | THR | 0 | -0.073 | -0.048 | 89.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 468 | ALA | 0 | -0.010 | 0.009 | 88.923 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 469 | ALA | 0 | -0.013 | -0.017 | 88.894 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 470 | GLY | 0 | 0.060 | 0.034 | 85.538 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 471 | ALA | 0 | -0.064 | -0.026 | 84.695 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 472 | LEU | 0 | -0.026 | 0.001 | 78.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 473 | LEU | 0 | 0.008 | 0.000 | 78.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 474 | TYR | 0 | 0.022 | 0.007 | 73.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 475 | ASP | -1 | -0.742 | -0.877 | 72.067 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 476 | ASN | 0 | -0.010 | -0.016 | 70.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 477 | TRP | 0 | 0.084 | 0.062 | 71.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 478 | VAL | 0 | -0.016 | -0.008 | 76.759 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 479 | LEU | 0 | -0.002 | 0.011 | 80.455 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 480 | THR | 0 | 0.021 | -0.019 | 82.664 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 481 | ALA | 0 | 0.003 | 0.016 | 85.579 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 482 | ALA | 0 | -0.001 | -0.003 | 85.635 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 483 | HIS | 0 | -0.040 | -0.026 | 86.589 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 484 | ALA | 0 | -0.041 | -0.008 | 88.029 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 485 | VAL | 0 | 0.036 | 0.017 | 83.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 486 | TYR | 0 | 0.036 | 0.031 | 84.544 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 487 | GLU | -1 | -0.905 | -0.961 | 84.993 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 488 | GLN | 0 | -0.034 | -0.010 | 83.067 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 489 | LYS | 1 | 0.927 | 0.985 | 80.280 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 490 | HIS | 0 | -0.059 | -0.038 | 78.676 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 491 | ASP | -1 | -0.825 | -0.926 | 78.764 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 492 | ALA | 0 | 0.047 | 0.032 | 76.332 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 493 | SER | 0 | -0.046 | -0.003 | 76.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 494 | ALA | 0 | -0.019 | -0.001 | 78.169 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 495 | LEU | 0 | -0.032 | -0.019 | 80.898 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 496 | ASP | -1 | -0.795 | -0.850 | 81.025 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 497 | ILE | 0 | 0.006 | 0.008 | 79.336 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 498 | ARG | 1 | 0.812 | 0.881 | 81.998 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 499 | MET | 0 | 0.039 | 0.023 | 79.958 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 500 | GLY | 0 | 0.060 | 0.032 | 84.592 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 501 | THR | 0 | -0.061 | -0.030 | 85.384 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 502 | LEU | 0 | 0.034 | 0.018 | 88.897 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 503 | LYS | 1 | 0.884 | 0.943 | 92.173 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 504 | ARG | 1 | 1.012 | 1.011 | 91.822 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 505 | LEU | 0 | -0.027 | -0.021 | 91.939 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 506 | SER | 0 | -0.076 | -0.044 | 90.465 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 507 | PRO | 0 | 0.026 | 0.022 | 88.833 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 508 | HIS | 0 | -0.007 | 0.001 | 86.694 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 509 | TYR | 0 | -0.052 | -0.042 | 83.373 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 510 | THR | 0 | 0.027 | 0.017 | 79.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 511 | GLN | 0 | -0.025 | -0.018 | 79.357 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 512 | ALA | 0 | -0.014 | -0.001 | 77.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 513 | TRP | 0 | 0.038 | 0.012 | 75.549 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 514 | SER | 0 | 0.036 | -0.009 | 75.775 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 515 | GLU | -1 | -0.891 | -0.916 | 69.555 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 516 | ALA | 0 | -0.002 | -0.014 | 72.716 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 517 | VAL | 0 | 0.008 | 0.000 | 74.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 518 | PHE | 0 | -0.014 | -0.005 | 72.197 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 519 | ILE | 0 | -0.006 | -0.016 | 78.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 520 | HIS | 0 | 0.059 | 0.041 | 80.409 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 521 | GLU | -1 | -0.864 | -0.931 | 78.470 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 522 | GLY | 0 | -0.010 | -0.009 | 81.896 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 523 | TYR | 0 | -0.066 | -0.038 | 85.144 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 524 | THR | 0 | -0.038 | -0.027 | 86.578 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 525 | HIS | 0 | -0.013 | -0.007 | 88.983 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 526 | ASP | -1 | -0.940 | -0.967 | 90.710 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 527 | ALA | 0 | -0.063 | -0.042 | 93.049 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 528 | GLY | 0 | -0.011 | 0.008 | 93.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 529 | PHE | 0 | 0.024 | 0.004 | 92.694 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 530 | ASP | -1 | -0.794 | -0.878 | 90.637 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 531 | ASN | 0 | -0.002 | 0.007 | 86.089 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 532 | ASP | -1 | -0.689 | -0.790 | 86.832 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 533 | ILE | 0 | -0.056 | -0.010 | 83.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 534 | ALA | 0 | 0.018 | 0.009 | 82.114 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 535 | LEU | 0 | -0.019 | 0.003 | 76.981 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 536 | ILE | 0 | -0.012 | 0.000 | 78.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 537 | LYS | 1 | 0.844 | 0.939 | 68.775 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 538 | LEU | 0 | -0.025 | -0.016 | 74.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 539 | ASN | 0 | -0.040 | -0.036 | 70.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 540 | ASN | 0 | -0.039 | -0.019 | 69.262 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 541 | LYS | 1 | 0.843 | 0.911 | 67.984 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 542 | VAL | 0 | -0.030 | -0.014 | 72.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 543 | VAL | 0 | -0.001 | -0.011 | 74.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 544 | ILE | 0 | -0.009 | 0.006 | 75.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 545 | ASN | 0 | 0.006 | -0.005 | 77.768 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 546 | SER | 0 | 0.030 | 0.001 | 80.575 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 547 | ASN | 0 | -0.072 | -0.045 | 83.977 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 548 | ILE | 0 | -0.027 | 0.007 | 80.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 549 | THR | 0 | 0.029 | 0.003 | 80.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 550 | PRO | 0 | 0.012 | 0.029 | 77.931 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 551 | ILE | 0 | -0.041 | -0.007 | 81.115 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 553 | LEU | 0 | 0.073 | 0.030 | 78.238 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 554 | PRO | 0 | -0.035 | 0.000 | 82.073 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 555 | ARG | 1 | 0.819 | 0.873 | 81.822 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 556 | LYS | 1 | 0.879 | 0.903 | 82.036 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 557 | GLU | -1 | -0.823 | -0.900 | 83.783 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 558 | ALA | 0 | 0.017 | 0.010 | 86.294 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 559 | GLU | -1 | -0.783 | -0.889 | 88.029 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 560 | SER | 0 | -0.133 | -0.070 | 90.037 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 561 | PHE | 0 | -0.020 | -0.006 | 88.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 562 | MET | 0 | -0.054 | 0.005 | 90.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 563 | ARG | 1 | 0.948 | 0.978 | 94.038 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 564 | THR | 0 | -0.020 | -0.028 | 97.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 565 | ASP | -1 | -0.952 | -0.977 | 100.794 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 566 | ASP | -1 | -0.858 | -0.904 | 96.885 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 567 | ILE | 0 | -0.071 | -0.052 | 98.536 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 568 | GLY | 0 | 0.045 | 0.028 | 95.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 569 | THR | 0 | -0.073 | -0.047 | 94.483 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 570 | ALA | 0 | 0.020 | 0.031 | 94.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 571 | SER | 0 | -0.006 | -0.023 | 92.132 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 572 | GLY | 0 | -0.008 | -0.005 | 93.964 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 573 | TRP | 0 | -0.092 | -0.066 | 90.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 574 | GLY | 0 | -0.016 | -0.011 | 97.086 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 575 | LEU | 0 | -0.071 | -0.046 | 92.783 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 576 | THR | 0 | 0.052 | 0.023 | 96.010 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 577 | GLN | 0 | 0.011 | 0.033 | 98.498 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 578 | ARG | 1 | 1.016 | 0.996 | 102.063 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 579 | GLY | 0 | -0.030 | -0.013 | 104.455 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 580 | PHE | 0 | -0.009 | -0.013 | 103.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 581 | LEU | 0 | 0.018 | 0.035 | 97.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 582 | ALA | 0 | 0.021 | 0.019 | 99.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 583 | ARG | 1 | 0.943 | 0.948 | 98.160 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 584 | ASN | 0 | -0.039 | -0.031 | 96.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 585 | LEU | 0 | 0.029 | 0.040 | 91.926 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 586 | MET | 0 | -0.036 | -0.006 | 95.923 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 587 | TYR | 0 | -0.038 | -0.045 | 96.277 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 588 | VAL | 0 | -0.004 | -0.003 | 98.145 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 589 | ASP | -1 | -0.785 | -0.872 | 98.459 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 590 | ILE | 0 | -0.029 | -0.026 | 98.344 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 591 | PRO | 0 | 0.048 | 0.037 | 99.612 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 592 | ILE | 0 | -0.002 | 0.003 | 95.821 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 593 | VAL | 0 | -0.051 | -0.031 | 99.884 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 594 | ASP | -1 | -0.822 | -0.922 | 101.192 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 595 | HIS | 0 | 0.020 | 0.006 | 96.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 596 | GLN | 0 | 0.016 | 0.013 | 100.774 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 597 | LYS | 1 | 0.901 | 0.962 | 103.501 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 598 | CYS | 0 | -0.058 | -0.033 | 95.810 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 599 | THR | 0 | 0.033 | -0.008 | 101.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 600 | ALA | 0 | -0.015 | -0.005 | 103.010 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 601 | ALA | 0 | -0.067 | -0.026 | 106.403 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 602 | TYR | 0 | -0.030 | -0.041 | 102.723 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 603 | GLU | -1 | -0.811 | -0.910 | 103.676 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 604 | LYS | 1 | 0.856 | 0.952 | 107.246 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 605 | PRO | 0 | -0.038 | 0.009 | 110.294 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 606 | PRO | 0 | -0.049 | -0.037 | 111.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 607 | TYR | 0 | 0.077 | 0.001 | 105.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 608 | PRO | 0 | -0.033 | 0.004 | 102.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 609 | ARG | 1 | 0.959 | 0.971 | 103.572 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 610 | GLY | 0 | -0.029 | -0.009 | 99.660 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 611 | SER | 0 | -0.043 | -0.013 | 98.218 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 612 | VAL | 0 | 0.009 | -0.004 | 97.803 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 613 | THR | 0 | 0.017 | -0.015 | 92.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 614 | ALA | 0 | 0.014 | -0.009 | 92.701 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 615 | ASN | 0 | -0.040 | -0.018 | 89.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 616 | MET | 0 | -0.042 | 0.024 | 91.230 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 617 | LEU | 0 | -0.004 | 0.010 | 92.407 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 619 | ALA | 0 | 0.065 | 0.053 | 98.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 620 | GLY | 0 | 0.009 | -0.004 | 100.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 621 | LEU | 0 | -0.007 | 0.008 | 103.153 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 622 | GLU | -1 | -0.836 | -0.914 | 106.349 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 623 | DSN | 0 | -0.012 | -0.004 | 109.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 624 | GLY | 0 | 0.034 | 0.032 | 107.903 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 625 | GLY | 0 | 0.006 | 0.009 | 107.915 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 626 | LYS | 1 | 0.914 | 0.933 | 104.126 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 627 | ASP | -1 | -0.978 | -0.975 | 105.358 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 628 | SER | 0 | -0.031 | 0.001 | 103.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 629 | CYS | 0 | -0.065 | -0.063 | 102.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 630 | ARG | 1 | 0.992 | 1.021 | 97.403 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 631 | GLY | 0 | 0.071 | 0.041 | 96.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 632 | ASP | -1 | -0.802 | -0.890 | 93.356 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 633 | SER | 0 | -0.002 | -0.032 | 92.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 634 | GLY | 0 | 0.086 | 0.028 | 89.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 635 | GLY | 0 | -0.026 | -0.006 | 88.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 636 | ALA | 0 | 0.008 | 0.002 | 87.643 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 637 | LEU | 0 | -0.046 | -0.014 | 89.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 638 | VAL | 0 | -0.006 | -0.014 | 88.824 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 639 | PHE | 0 | 0.071 | 0.029 | 90.353 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 640 | LEU | 0 | -0.013 | -0.002 | 90.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 641 | ASP | -1 | -0.773 | -0.850 | 86.660 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 642 | SER | 0 | 0.035 | 0.011 | 89.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 643 | GLU | -1 | -0.898 | -0.923 | 87.241 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 644 | THR | 0 | -0.093 | -0.070 | 83.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 645 | GLU | -1 | -0.907 | -0.955 | 85.918 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 646 | ARG | 1 | 0.833 | 0.930 | 80.496 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 647 | TRP | 0 | 0.000 | -0.016 | 86.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 648 | PHE | 0 | 0.011 | -0.014 | 85.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 649 | VAL | 0 | 0.002 | -0.005 | 84.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 650 | GLY | 0 | 0.045 | 0.006 | 86.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 651 | GLY | 0 | -0.020 | -0.019 | 89.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 652 | ILE | 0 | 0.001 | 0.006 | 85.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 653 | VAL | 0 | -0.072 | -0.026 | 90.332 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 654 | SER | 0 | -0.027 | -0.033 | 92.379 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 655 | TRP | 0 | 0.008 | -0.020 | 93.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 656 | GLY | 0 | 0.039 | -0.011 | 97.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 657 | SER | 0 | -0.020 | -0.016 | 101.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 658 | MET | 0 | -0.020 | -0.013 | 104.149 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 659 | ASN | 0 | -0.116 | -0.071 | 105.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 661 | GLY | 0 | 0.055 | 0.033 | 107.001 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 662 | GLU | -1 | -0.947 | -0.937 | 109.545 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 663 | ALA | 0 | 0.082 | 0.006 | 110.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 664 | GLY | 0 | -0.057 | -0.002 | 109.507 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 665 | GLN | 0 | -0.017 | 0.008 | 106.727 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 666 | TYR | 0 | -0.028 | -0.026 | 102.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 667 | GLY | 0 | -0.014 | -0.008 | 99.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 668 | VAL | 0 | 0.009 | -0.002 | 96.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 669 | TYR | 0 | -0.048 | -0.039 | 93.124 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 670 | THR | 0 | 0.018 | -0.010 | 88.101 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 671 | LYS | 1 | 0.840 | 0.892 | 89.606 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 672 | VAL | 0 | 0.017 | 0.007 | 84.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 673 | ILE | 0 | 0.007 | 0.005 | 84.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 674 | ASN | 0 | -0.042 | -0.016 | 84.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 675 | TYR | 0 | -0.044 | -0.044 | 82.634 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 676 | ILE | 0 | 0.021 | 0.019 | 79.018 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 677 | PRO | 0 | 0.057 | 0.020 | 77.078 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 678 | TRP | 0 | -0.056 | -0.034 | 76.377 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 679 | ILE | 0 | 0.006 | -0.007 | 76.855 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 680 | GLU | -1 | -0.952 | -0.986 | 74.013 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 681 | ASN | 0 | -0.039 | -0.018 | 72.127 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 682 | ILE | 0 | -0.001 | 0.010 | 71.529 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 683 | ILE | 0 | -0.034 | -0.028 | 71.453 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 684 | SER | 0 | -0.088 | -0.031 | 68.562 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 685 | ASP | -1 | -0.948 | -0.960 | 66.367 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 686 | PHE | 0 | -0.031 | -0.018 | 66.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |