
FMODB ID: MMYGZ
Calculation Name: 7A29-AD-Xray186
Preferred Name:
Target Type:
Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose
ligand 3-letter code: NAG
PDB ID: 7A29
Chain ID: AD
Base Structure: X-ray
Registration Date: 2020-12-21
Reference: K. Watanabe, K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 304 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | None |
Software | MIZUHO/ABINIT-MP 4.0(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4230054.220285 |
---|---|
FMO2-HF: Nuclear repulsion | 4108628.734582 |
FMO2-HF: Total energy | -121425.485703 |
FMO2-MP2: Total energy | -121776.677116 |
3D Structure
Ligand structure

Ligand Interaction

Antigen and antibody binding energy (frag 1-191 : frag 192-304)
"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. |
-302.0874 | -262.7838 | 57.5229 | -32.2629 | -64.5636 | -0.1019 |
Interactive mode: IFIE and PIEDA for fragment #1(A:333:THR )
Summations of interaction energy for
fragment #1(A:333:THR )
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-0.999 | 1.111 | -0.003 | -0.814 | -1.292 | 0.001 |
Interaction energy analysis for fragmet #1(A:333: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 | 335 | LEU | 0 | 0.037 | 0.021 | 3.572 | -0.532 | 1.436 | -0.002 | -0.798 | -1.167 | 0.001 |
4 | A | 361 | CYS | 0 | -0.030 | 0.022 | 5.721 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 337 | PRO | 0 | 0.029 | 0.008 | 9.209 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 338 | PHE | 0 | 0.005 | -0.019 | 10.119 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 339 | GLY | 0 | -0.012 | 0.011 | 12.714 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 340 | GLU | -1 | -0.865 | -0.952 | 14.175 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 341 | VAL | 0 | -0.090 | -0.043 | 15.751 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 342 | PHE | 0 | 0.025 | 0.006 | 15.770 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 343 | ASN | 0 | -0.001 | 0.000 | 18.621 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 344 | ALA | 0 | 0.044 | 0.036 | 19.981 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 345 | THR | 0 | 0.010 | -0.003 | 21.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 346 | ARG | 1 | 0.909 | 0.947 | 24.940 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 347 | PHE | 0 | 0.030 | 0.024 | 22.501 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 348 | ALA | 0 | 0.012 | 0.014 | 27.436 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 349 | SER | 0 | 0.015 | 0.002 | 29.923 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 350 | VAL | 0 | 0.034 | 0.019 | 32.203 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 351 | TYR | 0 | 0.001 | -0.001 | 33.337 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 352 | ALA | 0 | -0.074 | -0.041 | 33.024 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 353 | TRP | 0 | -0.020 | 0.009 | 27.669 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 354 | ASN | 0 | 0.009 | -0.002 | 23.850 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 355 | ARG | 1 | 0.908 | 0.943 | 23.996 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 356 | LYS | 1 | 0.922 | 0.968 | 17.034 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 357 | ARG | 1 | 0.923 | 0.970 | 17.476 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 358 | ILE | 0 | 0.022 | 0.001 | 13.530 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 359 | SER | 0 | 0.029 | -0.014 | 14.114 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 360 | ASN | 0 | -0.009 | -0.002 | 10.859 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 362 | VAL | 0 | 0.027 | 0.019 | 4.312 | -0.242 | -0.100 | -0.001 | -0.016 | -0.125 | 0.000 |
30 | A | 363 | ALA | 0 | -0.005 | -0.012 | 7.271 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 364 | ASP | -1 | -0.916 | -0.952 | 9.582 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 365 | TYR | 0 | 0.052 | 0.006 | 11.377 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 366 | SER | 0 | -0.027 | -0.014 | 13.486 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 367 | VAL | 0 | 0.011 | 0.014 | 12.336 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 368 | LEU | 0 | 0.005 | -0.002 | 14.953 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 369 | TYR | 0 | -0.054 | -0.023 | 17.640 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 370 | ASN | 0 | -0.017 | -0.025 | 17.003 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 371 | SER | 0 | 0.030 | 0.037 | 18.939 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 372 | ALA | 0 | -0.002 | -0.009 | 20.601 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 373 | SER | 0 | -0.031 | -0.010 | 23.042 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 374 | PHE | 0 | -0.017 | -0.006 | 20.759 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 375 | SER | 0 | -0.018 | -0.010 | 25.183 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 376 | THR | 0 | -0.071 | -0.026 | 27.747 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 377 | PHE | 0 | 0.114 | 0.045 | 21.576 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 378 | LYS | 1 | 0.911 | 0.932 | 26.750 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 432 | CYS | 0 | -0.093 | -0.046 | 23.824 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 380 | TYR | 0 | 0.066 | 0.035 | 28.698 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 381 | GLY | 0 | 0.023 | 0.017 | 27.928 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 382 | VAL | 0 | -0.016 | -0.003 | 22.530 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 383 | SER | 0 | -0.010 | -0.012 | 23.127 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 384 | PRO | 0 | -0.018 | -0.006 | 21.622 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 385 | THR | 0 | 0.012 | 0.008 | 20.128 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 386 | LYS | 1 | 0.876 | 0.923 | 19.428 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 387 | LEU | 0 | 0.032 | 0.022 | 16.583 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 388 | ASN | 0 | 0.017 | -0.007 | 13.691 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 389 | ASP | -1 | -0.789 | -0.878 | 13.868 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 390 | LEU | 0 | -0.054 | -0.017 | 16.306 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 525 | CYS | 0 | -0.062 | -0.019 | 10.170 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 392 | PHE | 0 | 0.048 | 0.019 | 15.425 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 393 | THR | 0 | -0.036 | -0.032 | 15.974 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 394 | ASN | 0 | -0.074 | -0.041 | 17.243 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 395 | VAL | 0 | 0.050 | 0.031 | 16.366 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 396 | TYR | 0 | -0.089 | -0.057 | 18.527 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 397 | ALA | 0 | -0.004 | -0.003 | 19.709 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 398 | ASP | -1 | -0.738 | -0.823 | 21.765 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 399 | SER | 0 | -0.028 | -0.015 | 22.994 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 400 | PHE | 0 | -0.041 | -0.022 | 25.392 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 401 | VAL | 0 | -0.013 | -0.001 | 28.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 402 | ILE | 0 | -0.020 | 0.011 | 31.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 403 | ARG | 1 | 0.885 | 0.938 | 34.000 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 404 | GLY | 0 | 0.052 | 0.023 | 35.825 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 405 | ASP | -1 | -0.885 | -0.957 | 36.919 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 406 | GLU | -1 | -0.836 | -0.915 | 35.798 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 407 | VAL | 0 | 0.017 | 0.006 | 32.155 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 408 | ARG | 1 | 0.918 | 0.955 | 34.578 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 409 | GLN | 0 | 0.001 | -0.001 | 37.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 410 | ILE | 0 | -0.016 | 0.012 | 30.626 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 411 | ALA | 0 | 0.015 | -0.005 | 32.636 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 412 | PRO | 0 | 0.034 | 0.011 | 31.756 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 413 | GLY | 0 | 0.042 | 0.031 | 34.684 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 414 | GLN | 0 | -0.082 | -0.021 | 37.649 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 415 | THR | 0 | 0.023 | 0.010 | 39.447 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 416 | GLY | 0 | 0.027 | -0.001 | 42.095 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 417 | LYS | 1 | 0.868 | 0.927 | 42.315 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 418 | ILE | 0 | -0.017 | -0.003 | 36.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 419 | ALA | 0 | 0.043 | 0.024 | 37.746 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 420 | ASP | -1 | -0.768 | -0.855 | 38.818 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 421 | TYR | 0 | -0.083 | -0.045 | 41.240 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 422 | ASN | 0 | -0.048 | -0.030 | 36.536 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 423 | TYR | 0 | -0.028 | -0.045 | 28.218 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 424 | LYS | 1 | 0.927 | 0.972 | 34.948 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 425 | LEU | 0 | 0.007 | 0.013 | 29.588 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 426 | PRO | 0 | -0.042 | -0.018 | 31.117 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 427 | ASP | -1 | -0.913 | -0.960 | 33.643 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 428 | ASP | -1 | -0.909 | -0.957 | 32.132 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 429 | PHE | 0 | -0.064 | -0.035 | 26.729 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 430 | THR | 0 | 0.029 | 0.004 | 24.735 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 431 | GLY | 0 | 0.005 | 0.000 | 23.346 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 433 | VAL | 0 | 0.020 | 0.020 | 24.447 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 434 | ILE | 0 | -0.020 | 0.006 | 21.794 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 435 | ALA | 0 | 0.002 | -0.005 | 25.133 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 436 | TRP | 0 | -0.012 | -0.008 | 23.586 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 437 | ASN | 0 | -0.001 | -0.002 | 27.450 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 438 | SER | 0 | 0.025 | -0.010 | 28.538 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 439 | ASN | 0 | 0.024 | -0.001 | 30.124 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 440 | ASN | 0 | -0.018 | -0.012 | 27.953 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 441 | LEU | 0 | -0.028 | -0.006 | 26.045 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 442 | ASP | -1 | -0.736 | -0.819 | 30.173 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 443 | SER | 0 | -0.031 | 0.000 | 32.753 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 444 | LYS | 1 | 0.873 | 0.945 | 35.805 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 445 | VAL | 0 | 0.027 | 0.003 | 38.077 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 446 | GLY | 0 | 0.029 | 0.008 | 41.511 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 447 | GLY | 0 | 0.011 | 0.037 | 41.954 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 448 | ASN | 0 | -0.073 | -0.055 | 34.874 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 449 | TYR | 0 | 0.078 | 0.027 | 39.361 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 450 | ASN | 0 | -0.026 | -0.021 | 35.155 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 451 | TYR | 0 | -0.104 | -0.056 | 30.901 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 452 | LEU | 0 | -0.007 | -0.013 | 36.480 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 453 | TYR | 0 | 0.001 | -0.008 | 37.258 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 454 | ARG | 1 | 0.873 | 0.938 | 39.248 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 455 | LEU | 0 | -0.033 | -0.007 | 41.593 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 456 | PHE | 0 | -0.022 | -0.020 | 44.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 457 | ARG | 1 | 0.863 | 0.910 | 41.507 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 458 | LYS | 1 | 0.830 | 0.914 | 46.559 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 459 | SER | 0 | -0.042 | -0.049 | 46.006 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 460 | ASN | 0 | -0.067 | -0.046 | 42.921 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 461 | LEU | 0 | -0.019 | 0.015 | 37.531 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 462 | LYS | 1 | 0.834 | 0.896 | 37.016 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 463 | PRO | 0 | -0.003 | -0.005 | 33.290 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 464 | PHE | 0 | 0.006 | -0.006 | 28.307 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 465 | GLU | -1 | -0.776 | -0.852 | 31.842 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 466 | ARG | 1 | 0.906 | 0.959 | 30.110 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 467 | ASP | -1 | -0.771 | -0.863 | 34.023 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 468 | ILE | 0 | -0.007 | -0.015 | 34.993 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 469 | SER | 0 | -0.040 | -0.016 | 37.268 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 470 | THR | 0 | 0.002 | -0.011 | 40.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 471 | GLU | -1 | -0.826 | -0.894 | 43.258 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 472 | ILE | 0 | 0.019 | 0.010 | 46.713 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 473 | TYR | 0 | 0.006 | -0.003 | 48.876 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 474 | GLN | 0 | 0.030 | 0.022 | 50.632 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 475 | ALA | 0 | -0.015 | -0.010 | 54.268 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 476 | GLY | 0 | 0.002 | 0.005 | 55.947 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 477 | SER | 0 | 0.008 | -0.007 | 58.640 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 478 | THR | 0 | -0.003 | 0.001 | 61.939 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 479 | PRO | 0 | -0.002 | -0.012 | 58.951 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 488 | CYS | 0 | -0.005 | 0.017 | 54.497 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 481 | ASN | 0 | -0.044 | -0.035 | 57.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 482 | GLY | 0 | 0.018 | 0.009 | 53.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 483 | VAL | 0 | -0.059 | -0.017 | 53.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 484 | GLU | -1 | -0.965 | -0.982 | 53.039 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 485 | GLY | 0 | 0.066 | 0.021 | 55.465 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 486 | PHE | 0 | -0.016 | -0.011 | 57.611 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 487 | ASN | 0 | -0.056 | -0.026 | 58.230 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 489 | TYR | 0 | 0.064 | 0.043 | 52.433 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 490 | PHE | 0 | 0.051 | 0.012 | 45.104 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 491 | PRO | 0 | 0.006 | 0.007 | 45.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 492 | LEU | 0 | -0.011 | 0.003 | 41.456 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 493 | GLN | 0 | 0.005 | 0.011 | 42.782 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 494 | SER | 0 | 0.020 | 0.011 | 40.660 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 495 | TYR | 0 | -0.068 | -0.069 | 36.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 496 | GLY | 0 | 0.005 | 0.019 | 40.754 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 497 | PHE | 0 | -0.026 | -0.012 | 35.679 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 498 | GLN | 0 | 0.053 | 0.016 | 39.966 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 499 | PRO | 0 | -0.003 | -0.011 | 39.390 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 500 | THR | 0 | -0.005 | 0.005 | 40.627 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 501 | ASN | 0 | -0.026 | -0.006 | 40.803 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 502 | GLY | 0 | 0.074 | 0.039 | 40.722 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 503 | VAL | 0 | 0.022 | -0.015 | 37.987 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 504 | GLY | 0 | 0.015 | 0.022 | 38.235 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 505 | TYR | 0 | -0.012 | -0.024 | 39.814 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 506 | GLN | 0 | -0.013 | 0.017 | 35.322 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 507 | PRO | 0 | -0.004 | 0.003 | 33.085 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 508 | TYR | 0 | 0.004 | -0.009 | 30.478 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 509 | ARG | 1 | 0.823 | 0.921 | 25.287 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 510 | VAL | 0 | -0.013 | -0.016 | 27.044 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 511 | VAL | 0 | 0.015 | 0.003 | 21.167 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 512 | VAL | 0 | -0.007 | -0.001 | 24.401 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 513 | LEU | 0 | -0.003 | 0.002 | 18.408 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 514 | SER | 0 | -0.017 | -0.009 | 22.016 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 515 | PHE | 0 | 0.036 | 0.011 | 16.905 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 516 | GLU | -1 | -0.794 | -0.850 | 21.364 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 517 | LEU | 0 | -0.006 | -0.002 | 21.364 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 518 | LEU | 0 | 0.055 | 0.016 | 23.291 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 519 | HIS | 1 | 0.913 | 0.957 | 23.594 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 520 | ALA | 0 | 0.009 | 0.031 | 21.193 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 521 | PRO | 0 | 0.010 | -0.008 | 17.749 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 522 | ALA | 0 | 0.013 | -0.005 | 16.010 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 523 | THR | 0 | -0.050 | -0.042 | 13.430 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 524 | VAL | 0 | -0.054 | -0.013 | 11.327 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 526 | GLY | 0 | 0.102 | 0.059 | 10.208 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 527 | PRO | 0 | -0.073 | -0.030 | 7.765 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | D | 1 | GLN | 0 | 0.034 | 0.021 | 37.998 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | D | 2 | VAL | 0 | -0.066 | -0.025 | 35.188 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | D | 3 | GLN | 0 | -0.020 | -0.014 | 38.377 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | D | 4 | LEU | 0 | 0.010 | 0.009 | 40.869 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | D | 5 | VAL | 0 | 0.008 | 0.009 | 43.751 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | D | 6 | GLU | -1 | -0.821 | -0.935 | 47.533 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | D | 7 | SER | 0 | -0.042 | -0.037 | 50.095 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | D | 8 | GLY | 0 | 0.036 | 0.013 | 53.843 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | D | 9 | GLY | 0 | -0.002 | 0.007 | 56.351 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | D | 10 | GLY | 0 | 0.002 | -0.007 | 57.496 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | D | 11 | LEU | 0 | -0.044 | -0.004 | 61.054 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | D | 12 | VAL | 0 | -0.003 | 0.001 | 62.824 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | D | 13 | GLN | 0 | 0.029 | 0.008 | 65.407 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | D | 14 | ALA | 0 | 0.013 | -0.017 | 66.870 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | D | 15 | GLY | 0 | -0.025 | -0.008 | 66.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | D | 16 | GLY | 0 | -0.020 | 0.006 | 66.217 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | D | 17 | SER | 0 | -0.052 | -0.036 | 62.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | D | 18 | LEU | 0 | 0.021 | 0.008 | 59.140 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | D | 19 | ARG | 1 | 0.869 | 0.938 | 55.226 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | D | 20 | LEU | 0 | 0.022 | 0.036 | 52.985 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | D | 21 | SER | 0 | -0.016 | -0.018 | 51.755 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | D | 96 | CYS | 0 | -0.057 | -0.008 | 45.487 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | D | 23 | ALA | 0 | 0.011 | 0.020 | 46.323 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | D | 24 | ALA | 0 | 0.035 | 0.013 | 40.877 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | D | 25 | SER | 0 | 0.011 | 0.008 | 41.313 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | D | 26 | GLY | 0 | 0.017 | -0.010 | 37.966 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | D | 27 | PHE | 0 | -0.019 | -0.014 | 35.612 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | D | 28 | PRO | 0 | 0.019 | 0.024 | 36.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | D | 29 | VAL | 0 | 0.021 | 0.017 | 38.675 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | D | 30 | GLU | -1 | -0.856 | -0.934 | 39.541 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | D | 31 | SER | 0 | -0.100 | -0.052 | 34.494 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | D | 32 | GLU | -1 | -0.801 | -0.889 | 34.142 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | D | 33 | ASN | 0 | -0.044 | -0.023 | 35.981 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | D | 34 | MET | 0 | -0.001 | 0.012 | 39.183 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | D | 35 | HIS | 0 | -0.022 | -0.024 | 38.762 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | D | 36 | TRP | 0 | 0.006 | -0.001 | 43.168 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | D | 37 | TYR | 0 | -0.003 | -0.007 | 40.803 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | D | 38 | ARG | 1 | 0.798 | 0.901 | 47.268 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | D | 39 | GLN | 0 | 0.043 | 0.023 | 47.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | D | 40 | ALA | 0 | 0.040 | 0.034 | 51.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | D | 41 | PRO | 0 | -0.017 | -0.007 | 53.897 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | D | 42 | GLY | 0 | 0.037 | -0.004 | 54.694 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | D | 43 | LYS | 1 | 0.855 | 0.943 | 51.203 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | D | 44 | GLU | -1 | -0.818 | -0.901 | 46.023 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | D | 45 | ARG | 1 | 0.724 | 0.835 | 42.144 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | D | 46 | GLU | -1 | -0.780 | -0.883 | 47.329 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | D | 47 | TRP | 0 | 0.003 | -0.011 | 44.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | D | 48 | VAL | 0 | -0.043 | -0.018 | 46.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | D | 49 | ALA | 0 | 0.023 | -0.001 | 47.731 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | D | 50 | ALA | 0 | -0.009 | 0.012 | 42.857 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | D | 51 | ILE | 0 | -0.042 | -0.018 | 43.723 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | D | 52 | TYR | 0 | -0.002 | -0.002 | 39.272 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | D | 53 | SER | 0 | 0.056 | 0.024 | 37.520 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | D | 54 | THR | 0 | -0.080 | -0.048 | 37.588 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | D | 55 | GLY | 0 | 0.066 | 0.038 | 40.574 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | D | 56 | GLY | 0 | -0.008 | 0.005 | 44.343 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | D | 57 | TRP | 0 | 0.001 | -0.021 | 39.865 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | D | 58 | THR | 0 | 0.005 | 0.011 | 45.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | D | 59 | LEU | 0 | -0.008 | 0.016 | 44.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | D | 60 | TYR | 0 | 0.053 | 0.017 | 48.194 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | D | 61 | ALA | 0 | 0.045 | 0.022 | 50.212 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | D | 62 | ASP | -1 | -0.858 | -0.928 | 51.324 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | D | 63 | SER | 0 | -0.033 | -0.027 | 54.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | D | 64 | VAL | 0 | -0.053 | -0.033 | 52.888 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | D | 65 | LYS | 1 | 0.908 | 0.962 | 52.110 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | D | 66 | GLY | 0 | -0.001 | 0.001 | 55.643 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | D | 67 | ARG | 1 | 0.788 | 0.872 | 57.649 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | D | 68 | PHE | 0 | 0.001 | -0.001 | 53.380 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | D | 69 | THR | 0 | 0.000 | -0.006 | 54.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | D | 70 | ILE | 0 | 0.008 | 0.015 | 48.262 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | D | 71 | SER | 0 | -0.051 | -0.020 | 51.078 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | D | 72 | ARG | 1 | 0.918 | 0.954 | 43.946 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | D | 73 | ASP | -1 | -0.782 | -0.862 | 48.604 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | D | 74 | ASN | 0 | -0.014 | -0.043 | 44.031 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | D | 75 | ALA | 0 | -0.011 | -0.002 | 45.385 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | D | 76 | LYS | 1 | 0.836 | 0.911 | 47.338 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | D | 77 | ASN | 0 | -0.016 | 0.000 | 42.951 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | D | 78 | THR | 0 | 0.014 | 0.009 | 44.784 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | D | 79 | VAL | 0 | -0.035 | -0.014 | 45.974 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | D | 80 | TYR | 0 | -0.042 | -0.046 | 48.176 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | D | 81 | LEU | 0 | -0.019 | -0.002 | 50.893 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | D | 82 | GLN | 0 | 0.001 | -0.004 | 52.938 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | D | 83 | MET | 0 | -0.011 | 0.003 | 54.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | D | 84 | ASN | 0 | 0.041 | 0.002 | 58.352 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | D | 85 | SER | 0 | 0.007 | 0.004 | 61.290 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | D | 86 | LEU | 0 | 0.017 | 0.027 | 59.486 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | D | 87 | LYS | 1 | 0.873 | 0.921 | 59.850 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | D | 88 | PRO | 0 | 0.053 | 0.000 | 63.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | D | 89 | GLU | -1 | -0.868 | -0.912 | 60.048 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | D | 90 | ASP | -1 | -0.760 | -0.856 | 58.611 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | D | 91 | THR | 0 | -0.109 | -0.052 | 57.962 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | D | 92 | ALA | 0 | 0.016 | -0.002 | 54.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | D | 93 | VAL | 0 | -0.006 | 0.021 | 51.169 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | D | 94 | TYR | 0 | -0.058 | -0.044 | 50.983 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | D | 95 | TYR | 0 | 0.050 | 0.006 | 45.996 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | D | 97 | ALA | 0 | 0.026 | 0.000 | 40.592 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | D | 98 | VAL | 0 | 0.016 | 0.005 | 38.296 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | D | 99 | GLN | 0 | -0.047 | -0.025 | 32.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | D | 100 | VAL | 0 | 0.040 | 0.021 | 32.172 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | D | 101 | GLY | 0 | -0.002 | -0.011 | 29.213 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | D | 102 | TYR | 0 | -0.042 | -0.010 | 30.157 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | D | 103 | TRP | 0 | 0.014 | -0.004 | 31.720 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | D | 104 | TYR | 0 | -0.023 | -0.009 | 33.620 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | D | 105 | GLU | -1 | -0.813 | -0.881 | 38.048 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | D | 106 | GLY | 0 | 0.033 | 0.023 | 41.543 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | D | 107 | GLN | 0 | -0.026 | -0.019 | 44.712 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | D | 108 | GLY | 0 | 0.013 | 0.011 | 47.797 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | D | 109 | THR | 0 | -0.014 | -0.015 | 49.804 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | D | 110 | GLN | 0 | -0.015 | -0.002 | 53.610 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | D | 111 | VAL | 0 | 0.026 | 0.024 | 56.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | D | 112 | THR | 0 | 0.019 | 0.012 | 58.643 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | D | 113 | VAL | 0 | 0.000 | 0.014 | 61.848 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | D | 114 | SER | 0 | 0.000 | 0.006 | 64.498 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |