FMODB ID: V5GR1
Calculation Name: 1NRF-A-Xray372
Preferred Name: Regulatory protein BlaR1
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 1NRF
Chain ID: A
ChEMBL ID: CHEMBL1744487
UniProt ID: P12287
Base Structure: X-ray
Registration Date: 2023-09-19
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | 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 | 246 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3358563.115601 |
---|---|
FMO2-HF: Nuclear repulsion | 3261581.776478 |
FMO2-HF: Total energy | -96981.339124 |
FMO2-MP2: Total energy | -97271.030473 |
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:352:PHE)
Summations of interaction energy for
fragment #1(A:352:PHE)
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. |
-24.634 | -18.561 | 27.086 | -9.84 | -23.32 | 0.02 |
Interaction energy analysis for fragmet #1(A:352:PHE)
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 | 354 | PRO | 0 | 0.016 | 0.019 | 3.864 | -2.200 | -0.944 | -0.009 | -0.514 | -0.734 | 0.003 |
4 | A | 355 | GLY | 0 | 0.002 | 0.005 | 6.263 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 356 | THR | 0 | -0.067 | -0.043 | 3.791 | -0.329 | 0.064 | 0.003 | -0.094 | -0.302 | 0.000 |
6 | A | 357 | ASN | 0 | -0.054 | -0.025 | 6.089 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 358 | VAL | 0 | 0.013 | -0.002 | 2.698 | -2.293 | -1.105 | 2.489 | -0.711 | -2.966 | 0.006 |
8 | A | 359 | GLU | -1 | -0.831 | -0.878 | 4.986 | -0.104 | -0.068 | -0.001 | -0.007 | -0.027 | 0.000 |
9 | A | 360 | TYR | 0 | 0.013 | -0.008 | 4.194 | -0.350 | -0.057 | 0.000 | -0.026 | -0.267 | 0.000 |
10 | A | 361 | GLU | -1 | -0.783 | -0.841 | 8.416 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 362 | ASP | -1 | -0.824 | -0.898 | 11.139 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 363 | TYR | 0 | -0.033 | -0.058 | 10.635 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 364 | SER | 0 | 0.009 | -0.006 | 15.146 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 365 | THR | 0 | 0.040 | 0.030 | 16.895 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 366 | PHE | 0 | -0.050 | -0.032 | 17.366 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 367 | PHE | 0 | 0.000 | -0.002 | 13.233 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 368 | ASP | -1 | -0.835 | -0.928 | 19.053 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 369 | LYS | 1 | 0.738 | 0.874 | 21.151 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 370 | PHE | 0 | -0.024 | -0.026 | 21.514 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 371 | SER | 0 | -0.009 | -0.001 | 23.993 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 372 | ALA | 0 | -0.053 | -0.019 | 19.495 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 373 | SER | 0 | 0.001 | 0.010 | 16.894 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 374 | GLY | 0 | 0.051 | -0.010 | 14.301 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 375 | GLY | 0 | -0.022 | -0.010 | 10.097 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 376 | PHE | 0 | 0.007 | 0.008 | 9.313 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 377 | VAL | 0 | -0.004 | -0.007 | 4.806 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 378 | LEU | 0 | 0.036 | 0.033 | 6.843 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 379 | PHE | 0 | 0.001 | -0.012 | 5.375 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 380 | ASN | 0 | 0.031 | 0.033 | 7.940 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 381 | SER | 0 | 0.070 | 0.014 | 10.106 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 382 | ASN | 0 | -0.032 | -0.026 | 11.369 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 383 | ARG | 1 | 0.891 | 0.936 | 11.622 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 384 | LYS | 1 | 0.946 | 0.984 | 8.630 | 0.603 | 0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 385 | LYS | 1 | 0.859 | 0.936 | 6.830 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 386 | TYR | 0 | 0.012 | -0.007 | 2.658 | -7.498 | -3.663 | 5.139 | -3.000 | -5.974 | -0.028 |
36 | A | 387 | THR | 0 | -0.035 | -0.038 | 4.908 | 0.086 | 0.140 | -0.001 | -0.002 | -0.050 | 0.000 |
37 | A | 388 | ILE | 0 | -0.056 | -0.028 | 2.440 | -0.831 | -0.100 | 0.810 | -0.220 | -1.321 | -0.001 |
38 | A | 389 | TYR | 0 | 0.042 | 0.015 | 6.249 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 390 | ASN | 0 | 0.012 | -0.001 | 8.261 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 391 | ARG | 1 | 0.981 | 0.989 | 2.678 | -2.547 | -1.946 | 1.381 | -0.444 | -1.539 | 0.000 |
41 | A | 392 | LYS | 1 | 0.887 | 0.943 | 6.121 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 393 | GLU | -1 | -0.772 | -0.853 | 8.877 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 394 | SER | 0 | -0.003 | -0.022 | 5.563 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 395 | THR | 0 | -0.097 | -0.068 | 3.185 | -0.017 | 0.523 | 0.043 | -0.123 | -0.460 | 0.000 |
45 | A | 396 | SER | 0 | -0.024 | -0.002 | 6.539 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 397 | ARG | 1 | 0.805 | 0.866 | 8.827 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 398 | PHE | 0 | 0.008 | 0.001 | 12.029 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 399 | ALA | 0 | 0.080 | 0.050 | 15.356 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 400 | PRO | 0 | 0.004 | 0.031 | 15.597 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 401 | ALA | 0 | 0.051 | 0.038 | 17.033 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 402 | SER | 0 | -0.027 | -0.030 | 20.481 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 403 | THR | 0 | -0.011 | -0.013 | 16.627 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 404 | TYR | 0 | 0.029 | 0.001 | 17.531 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 405 | LYS | 1 | 0.796 | 0.910 | 19.007 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 406 | VAL | 0 | 0.029 | 0.018 | 17.719 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 407 | PHE | 0 | 0.023 | 0.006 | 14.032 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 408 | SER | 0 | -0.018 | -0.010 | 19.547 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 409 | ALA | 0 | 0.035 | 0.007 | 22.986 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 410 | LEU | 0 | -0.010 | 0.003 | 18.974 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 411 | LEU | 0 | 0.041 | 0.026 | 22.596 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 412 | ALA | 0 | 0.018 | 0.011 | 24.053 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 413 | LEU | 0 | -0.055 | -0.025 | 25.500 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 414 | GLU | -1 | -0.853 | -0.922 | 23.486 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 415 | SER | 0 | -0.072 | -0.053 | 26.739 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 416 | GLY | 0 | -0.035 | -0.007 | 29.334 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 417 | ILE | 0 | -0.058 | -0.023 | 30.505 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 418 | ILE | 0 | -0.015 | 0.001 | 28.479 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 419 | THR | 0 | -0.031 | -0.030 | 31.506 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 420 | LYS | 1 | 0.914 | 0.953 | 28.949 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 421 | ASN | 0 | -0.048 | -0.024 | 32.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 422 | ASP | -1 | -0.887 | -0.940 | 35.714 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 423 | SER | 0 | 0.011 | -0.017 | 32.224 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 424 | HIS | 0 | 0.013 | 0.029 | 34.123 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 425 | MET | 0 | -0.049 | -0.015 | 33.209 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 426 | THR | 0 | 0.005 | -0.012 | 37.376 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 427 | TRP | 0 | -0.077 | -0.016 | 39.107 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 428 | ASP | -1 | -0.780 | -0.869 | 38.831 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 429 | GLY | 0 | 0.012 | 0.015 | 41.882 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 430 | THR | 0 | -0.066 | -0.047 | 39.352 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 431 | GLN | 0 | -0.026 | -0.010 | 40.454 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 432 | TYR | 0 | 0.007 | -0.022 | 35.640 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 433 | PRO | 0 | -0.034 | -0.019 | 35.203 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 434 | TYR | 0 | 0.021 | 0.016 | 31.857 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 435 | LYS | 1 | 0.986 | 0.987 | 36.078 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 436 | GLU | -1 | -0.852 | -0.898 | 33.220 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 437 | TRP | 0 | -0.005 | -0.008 | 29.639 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 438 | ASN | 0 | -0.072 | -0.038 | 35.723 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 439 | GLN | 0 | -0.011 | -0.017 | 38.406 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 440 | ASP | -1 | -0.806 | -0.899 | 38.348 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 441 | GLN | 0 | -0.047 | -0.001 | 33.838 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 442 | ASP | -1 | -0.725 | -0.849 | 33.164 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 443 | LEU | 0 | 0.021 | 0.028 | 26.457 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 444 | PHE | 0 | 0.009 | -0.004 | 28.718 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 445 | SER | 0 | 0.006 | 0.002 | 30.064 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 446 | ALA | 0 | 0.011 | 0.002 | 29.697 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 447 | MET | 0 | -0.031 | -0.012 | 23.134 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 448 | SER | 0 | -0.047 | -0.022 | 26.046 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 449 | SER | 0 | -0.011 | -0.035 | 28.006 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 450 | SER | 0 | -0.069 | -0.027 | 26.217 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 451 | THR | 0 | 0.008 | -0.003 | 27.643 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 452 | THR | 0 | 0.028 | 0.016 | 28.041 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 453 | TRP | 0 | -0.012 | -0.005 | 29.323 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 454 | TYR | 0 | 0.015 | -0.022 | 29.316 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 455 | PHE | 0 | 0.078 | 0.009 | 25.701 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 456 | GLN | 0 | -0.035 | -0.010 | 28.413 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 457 | LYS | 1 | 0.806 | 0.899 | 29.936 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 458 | LEU | 0 | 0.022 | 0.030 | 27.786 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 459 | ASP | -1 | -0.737 | -0.836 | 25.036 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 460 | ARG | 1 | 0.835 | 0.902 | 28.344 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 461 | GLN | 0 | -0.064 | -0.014 | 31.608 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 462 | ILE | 0 | -0.001 | 0.011 | 26.672 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 463 | GLY | 0 | 0.030 | 0.016 | 30.074 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 464 | GLU | -1 | -0.789 | -0.904 | 27.082 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 465 | ASP | -1 | -0.913 | -0.952 | 26.376 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 466 | HIS | 0 | 0.019 | 0.006 | 25.864 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 467 | LEU | 0 | -0.027 | 0.002 | 23.680 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 468 | ARG | 1 | 0.787 | 0.869 | 21.926 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 469 | HIS | 0 | -0.010 | 0.001 | 21.112 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 470 | TYR | 0 | -0.015 | -0.019 | 19.594 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 471 | LEU | 0 | 0.008 | 0.008 | 17.547 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 472 | LYS | 1 | 0.880 | 0.932 | 15.930 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 473 | SER | 0 | -0.104 | -0.051 | 16.078 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 474 | ILE | 0 | 0.006 | 0.010 | 14.621 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 475 | HIS | 1 | 0.842 | 0.929 | 10.782 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 476 | TYR | 0 | 0.010 | -0.015 | 11.217 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 477 | GLY | 0 | 0.000 | 0.006 | 10.298 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 478 | ASN | 0 | -0.072 | -0.060 | 11.346 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 479 | GLU | -1 | -0.869 | -0.929 | 13.830 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 480 | ASP | -1 | -0.891 | -0.935 | 16.194 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 481 | PHE | 0 | -0.053 | -0.039 | 19.222 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 482 | SER | 0 | -0.017 | -0.039 | 22.423 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 483 | VAL | 0 | 0.039 | 0.007 | 25.788 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 484 | PRO | 0 | 0.012 | -0.012 | 27.077 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 485 | ALA | 0 | -0.065 | -0.016 | 28.050 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 486 | ASP | -1 | -0.838 | -0.940 | 26.814 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 487 | TYR | 0 | -0.027 | -0.008 | 21.047 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 488 | TRP | 0 | 0.029 | 0.017 | 20.408 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 489 | LEU | 0 | -0.078 | -0.066 | 20.748 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 490 | ASP | -1 | -0.767 | -0.831 | 23.097 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 491 | GLY | 0 | 0.001 | 0.009 | 20.856 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 492 | SER | 0 | -0.028 | -0.008 | 20.611 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 493 | LEU | 0 | 0.009 | 0.033 | 16.302 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 494 | GLN | 0 | -0.080 | -0.079 | 15.225 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 495 | ILE | 0 | -0.037 | -0.009 | 10.203 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 496 | SER | 0 | -0.003 | -0.014 | 7.461 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 497 | PRO | 0 | -0.017 | -0.015 | 8.247 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 498 | LEU | 0 | -0.002 | 0.010 | 1.761 | -1.607 | -2.427 | 10.826 | -2.651 | -7.356 | 0.017 |
148 | A | 499 | GLU | -1 | -0.777 | -0.838 | 5.259 | 2.543 | 2.543 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 500 | GLN | 0 | 0.057 | 0.035 | 6.614 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 501 | VAL | 0 | 0.005 | 0.010 | 6.505 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 502 | ASN | 0 | -0.002 | -0.005 | 2.128 | -9.248 | -11.282 | 6.406 | -2.048 | -2.324 | 0.023 |
152 | A | 503 | ILE | 0 | 0.002 | 0.009 | 6.670 | -0.622 | -0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 504 | LEU | 0 | -0.001 | 0.004 | 10.035 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 505 | LYS | 1 | 0.776 | 0.883 | 8.604 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 506 | LYS | 1 | 0.795 | 0.892 | 8.394 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 507 | PHE | 0 | 0.016 | 0.010 | 12.196 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 508 | TYR | 0 | -0.054 | -0.063 | 14.361 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 509 | ASP | -1 | -0.811 | -0.906 | 13.514 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 510 | ASN | 0 | -0.015 | -0.008 | 15.588 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 511 | GLU | -1 | -0.834 | -0.906 | 10.856 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 512 | PHE | 0 | -0.049 | -0.032 | 12.325 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 513 | ASP | -1 | -0.960 | -0.967 | 17.183 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 514 | PHE | 0 | 0.009 | 0.018 | 17.903 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 515 | LYS | 1 | 0.864 | 0.933 | 22.252 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 516 | GLN | 0 | -0.029 | -0.027 | 24.054 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 517 | SER | 0 | 0.042 | 0.027 | 24.988 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 518 | ASN | 0 | 0.000 | 0.005 | 25.282 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 519 | ILE | 0 | 0.043 | 0.026 | 19.171 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 520 | GLU | -1 | -0.852 | -0.926 | 22.630 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 521 | THR | 0 | -0.057 | -0.044 | 24.786 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 522 | VAL | 0 | 0.012 | 0.015 | 20.740 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 523 | LYS | 1 | 0.808 | 0.921 | 18.581 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 524 | ASP | -1 | -0.824 | -0.909 | 22.275 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 525 | SER | 0 | -0.102 | -0.051 | 24.008 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 526 | ILE | 0 | -0.017 | -0.015 | 19.148 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 527 | ARG | 1 | 0.837 | 0.908 | 22.621 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 528 | LEU | 0 | -0.079 | -0.030 | 21.925 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 529 | GLU | -1 | -0.870 | -0.910 | 24.860 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 530 | GLU | -1 | -0.945 | -0.976 | 25.244 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 531 | SER | 0 | 0.032 | 0.016 | 25.648 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 532 | ASN | 0 | -0.056 | -0.032 | 25.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 533 | GLY | 0 | -0.017 | -0.019 | 26.172 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 534 | ARG | 1 | 0.805 | 0.893 | 20.634 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 535 | VAL | 0 | 0.053 | 0.034 | 22.363 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 536 | LEU | 0 | -0.044 | -0.002 | 19.217 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 537 | SER | 0 | 0.044 | 0.012 | 19.372 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 538 | GLY | 0 | 0.003 | -0.009 | 18.571 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 539 | LYS | 1 | 0.853 | 0.937 | 18.651 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 540 | THR | 0 | 0.029 | 0.016 | 18.830 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 541 | GLY | 0 | -0.018 | -0.018 | 20.284 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 542 | THR | 0 | -0.002 | -0.015 | 21.119 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 543 | SER | 0 | 0.034 | 0.023 | 22.004 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 544 | VAL | 0 | 0.017 | 0.020 | 23.605 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 545 | ILE | 0 | -0.020 | -0.017 | 20.744 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 546 | ASN | 0 | -0.002 | -0.009 | 24.394 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 547 | GLY | 0 | 0.034 | 0.019 | 27.641 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 548 | GLU | -1 | -0.819 | -0.857 | 29.012 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 549 | LEU | 0 | -0.043 | -0.015 | 22.768 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 550 | HIS | 0 | -0.010 | -0.008 | 24.058 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 551 | ALA | 0 | 0.011 | 0.004 | 18.917 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 552 | GLY | 0 | -0.022 | -0.020 | 18.909 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 553 | TRP | 0 | -0.051 | -0.048 | 11.955 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 554 | PHE | 0 | 0.027 | 0.006 | 16.186 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 555 | ILE | 0 | -0.014 | 0.000 | 13.335 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 556 | GLY | 0 | 0.046 | 0.010 | 14.242 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 557 | TYR | 0 | -0.037 | -0.013 | 13.977 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 558 | VAL | 0 | -0.006 | 0.008 | 15.737 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 559 | GLU | -1 | -0.764 | -0.853 | 17.225 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 560 | THR | 0 | -0.023 | -0.052 | 18.554 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 561 | ALA | 0 | 0.033 | 0.015 | 21.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 562 | ASP | -1 | -0.905 | -0.920 | 19.655 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 563 | ASN | 0 | -0.004 | -0.002 | 14.470 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 564 | THR | 0 | -0.006 | -0.004 | 14.559 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 565 | PHE | 0 | -0.032 | -0.004 | 12.583 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 566 | PHE | 0 | 0.059 | 0.031 | 9.748 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 567 | PHE | 0 | 0.011 | -0.008 | 10.286 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 568 | ALA | 0 | -0.019 | -0.009 | 9.900 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 569 | VAL | 0 | 0.002 | 0.010 | 10.686 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 570 | HIS | 1 | 0.853 | 0.939 | 12.504 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 571 | ILE | 0 | 0.000 | -0.009 | 14.120 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 572 | GLN | 0 | 0.003 | -0.013 | 16.813 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 573 | GLY | 0 | 0.057 | 0.034 | 19.301 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 574 | GLU | -1 | -0.832 | -0.905 | 22.610 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 575 | LYS | 1 | 0.856 | 0.934 | 24.125 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 576 | ARG | 1 | 0.854 | 0.887 | 25.401 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 577 | ALA | 0 | 0.002 | 0.012 | 26.887 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 578 | ALA | 0 | 0.045 | 0.039 | 21.774 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 579 | GLY | 0 | 0.043 | 0.009 | 21.045 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 580 | SER | 0 | -0.003 | -0.011 | 21.445 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 581 | SER | 0 | 0.007 | 0.002 | 22.213 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 582 | ALA | 0 | -0.018 | 0.000 | 17.430 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 583 | ALA | 0 | 0.041 | 0.022 | 17.869 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 584 | GLU | -1 | -0.863 | -0.938 | 19.971 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 585 | ILE | 0 | -0.062 | -0.006 | 15.942 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 586 | ALA | 0 | -0.003 | -0.004 | 15.457 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 587 | LEU | 0 | 0.052 | 0.021 | 16.438 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 588 | SER | 0 | -0.022 | -0.027 | 19.308 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 589 | ILE | 0 | -0.024 | -0.011 | 13.269 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 590 | LEU | 0 | -0.018 | -0.023 | 13.927 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 591 | ASP | -1 | -0.847 | -0.869 | 16.693 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 592 | LYS | 1 | 0.912 | 0.970 | 17.599 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 593 | LYS | 1 | 0.792 | 0.875 | 11.506 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 594 | GLY | 0 | 0.007 | 0.011 | 17.207 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 595 | ILE | 0 | -0.039 | -0.014 | 13.740 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 596 | TYR | 0 | -0.033 | -0.060 | 18.038 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 597 | PRO | 0 | -0.041 | -0.035 | 20.610 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |