FMODB ID: YZGY2
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 | 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 | 246 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3356022.233573 |
---|---|
FMO2-HF: Nuclear repulsion | 3259042.367546 |
FMO2-HF: Total energy | -96979.866026 |
FMO2-MP2: Total energy | -97269.697538 |
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. |
-24.86 | -14.911 | 19.756 | -8.01 | -21.7 | 0.016 |
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 | 0.017 | 0.024 | 3.796 | -2.507 | -1.199 | -0.013 | -0.497 | -0.798 | 0.003 |
4 | A | 355 | GLY | 0 | 0.005 | 0.008 | 6.306 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 356 | THR | 0 | -0.067 | -0.045 | 3.788 | -0.435 | 0.005 | 0.004 | -0.109 | -0.336 | 0.000 |
6 | A | 357 | ASN | 0 | -0.030 | -0.010 | 5.894 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 358 | VAL | 0 | 0.008 | -0.008 | 2.817 | -2.039 | -1.240 | 3.497 | -0.830 | -3.467 | 0.007 |
8 | A | 359 | GLU | -1 | -0.840 | -0.885 | 5.086 | -0.179 | -0.145 | -0.001 | -0.008 | -0.025 | 0.000 |
9 | A | 360 | TYR | 0 | 0.003 | -0.015 | 4.293 | -0.297 | 0.006 | 0.000 | -0.024 | -0.280 | 0.000 |
10 | A | 361 | GLU | -1 | -0.756 | -0.832 | 8.385 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 362 | ASP | -1 | -0.823 | -0.899 | 10.963 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 363 | TYR | 0 | -0.053 | -0.065 | 10.675 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 364 | SER | 0 | 0.024 | -0.004 | 15.202 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 365 | THR | 0 | 0.045 | 0.040 | 16.840 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 366 | PHE | 0 | -0.048 | -0.038 | 17.430 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 367 | PHE | 0 | -0.006 | -0.019 | 13.185 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 368 | ASP | -1 | -0.839 | -0.930 | 18.669 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 369 | LYS | 1 | 0.789 | 0.922 | 21.433 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 370 | PHE | 0 | -0.049 | -0.037 | 21.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 371 | SER | 0 | 0.012 | 0.010 | 23.767 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 372 | ALA | 0 | -0.045 | -0.018 | 19.637 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 373 | SER | 0 | 0.002 | 0.014 | 16.697 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 374 | GLY | 0 | 0.051 | -0.009 | 13.958 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 375 | GLY | 0 | -0.019 | -0.009 | 9.932 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 376 | PHE | 0 | 0.003 | -0.002 | 9.129 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 377 | VAL | 0 | 0.014 | 0.011 | 4.469 | -0.291 | -0.164 | -0.001 | -0.005 | -0.121 | 0.000 |
27 | A | 378 | LEU | 0 | 0.017 | 0.024 | 6.743 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 379 | PHE | 0 | -0.013 | -0.021 | 5.462 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 380 | ASN | 0 | 0.028 | 0.017 | 8.045 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 381 | SER | 0 | 0.080 | 0.020 | 9.885 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 382 | ASN | 0 | -0.037 | -0.027 | 11.379 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 383 | ARG | 1 | 0.884 | 0.941 | 11.541 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 384 | LYS | 1 | 0.967 | 0.993 | 8.347 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 385 | LYS | 1 | 0.822 | 0.905 | 6.859 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 386 | TYR | 0 | -0.001 | -0.008 | 2.732 | -7.329 | -3.050 | 3.781 | -2.493 | -5.567 | -0.026 |
36 | A | 387 | THR | 0 | -0.025 | -0.024 | 4.917 | 0.165 | 0.215 | -0.001 | -0.002 | -0.047 | 0.000 |
37 | A | 388 | ILE | 0 | -0.031 | -0.022 | 2.333 | -0.812 | -0.252 | 1.029 | -0.271 | -1.319 | -0.002 |
38 | A | 389 | TYR | 0 | 0.011 | 0.009 | 6.339 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 390 | ASN | 0 | 0.026 | -0.001 | 8.565 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 391 | ARG | 1 | 0.997 | 0.992 | 2.643 | -2.785 | -2.195 | 1.527 | -0.485 | -1.633 | 0.001 |
41 | A | 392 | LYS | 1 | 0.897 | 0.954 | 5.878 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 393 | GLU | -1 | -0.779 | -0.873 | 8.620 | 0.507 | 0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 394 | SER | 0 | -0.012 | -0.016 | 5.253 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 395 | THR | 0 | -0.083 | -0.059 | 3.349 | 0.044 | 0.500 | 0.023 | -0.096 | -0.383 | 0.000 |
45 | A | 396 | SER | 0 | -0.040 | -0.009 | 6.559 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 397 | ARG | 1 | 0.814 | 0.863 | 9.185 | -0.786 | -0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 398 | PHE | 0 | 0.008 | 0.004 | 11.834 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 399 | ALA | 0 | 0.075 | 0.044 | 15.572 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 400 | PRO | 0 | 0.017 | 0.035 | 15.781 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 401 | ALA | 0 | 0.065 | 0.050 | 17.209 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 402 | SER | 0 | -0.017 | -0.031 | 20.525 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 403 | THR | 0 | -0.030 | -0.018 | 16.444 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 404 | TYR | 0 | 0.027 | -0.002 | 17.465 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 405 | LYS | 1 | 0.822 | 0.919 | 18.922 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 406 | VAL | 0 | 0.023 | 0.025 | 18.113 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 407 | PHE | 0 | 0.028 | 0.006 | 13.986 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 408 | SER | 0 | -0.034 | 0.000 | 19.566 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 409 | ALA | 0 | 0.030 | -0.005 | 22.839 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 410 | LEU | 0 | -0.016 | -0.004 | 19.223 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 411 | LEU | 0 | 0.025 | 0.025 | 22.691 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 412 | ALA | 0 | 0.024 | 0.007 | 24.141 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 413 | LEU | 0 | -0.042 | -0.019 | 25.639 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 414 | GLU | -1 | -0.839 | -0.917 | 23.728 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 415 | SER | 0 | -0.060 | -0.034 | 27.005 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 416 | GLY | 0 | -0.043 | -0.011 | 29.509 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 417 | ILE | 0 | -0.075 | -0.034 | 30.638 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 418 | ILE | 0 | 0.012 | 0.010 | 28.822 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 419 | THR | 0 | -0.029 | -0.017 | 31.682 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 420 | LYS | 1 | 0.937 | 0.972 | 29.792 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 421 | ASN | 0 | -0.056 | -0.031 | 32.539 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 422 | ASP | -1 | -0.901 | -0.940 | 36.036 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 423 | SER | 0 | 0.020 | -0.008 | 32.701 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 424 | HIS | 0 | 0.009 | 0.026 | 34.623 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 425 | MET | 0 | -0.028 | -0.003 | 33.200 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 426 | THR | 0 | -0.005 | -0.016 | 37.730 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 427 | TRP | 0 | -0.088 | -0.025 | 39.172 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 428 | ASP | -1 | -0.802 | -0.879 | 39.367 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 429 | GLY | 0 | 0.061 | 0.037 | 41.888 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 430 | THR | 0 | -0.111 | -0.075 | 39.270 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 431 | GLN | 0 | 0.000 | 0.009 | 40.650 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 432 | TYR | 0 | -0.014 | -0.031 | 36.040 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 433 | PRO | 0 | -0.023 | -0.021 | 35.455 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 434 | TYR | 0 | 0.012 | 0.011 | 32.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 435 | LYS | 1 | 0.978 | 0.976 | 36.156 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 436 | GLU | -1 | -0.850 | -0.904 | 33.172 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 437 | TRP | 0 | -0.002 | 0.000 | 29.862 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 438 | ASN | 0 | -0.051 | -0.017 | 35.653 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 439 | GLN | 0 | -0.010 | -0.008 | 38.287 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 440 | ASP | -1 | -0.808 | -0.907 | 38.382 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 441 | GLN | 0 | -0.038 | 0.006 | 33.900 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 442 | ASP | -1 | -0.734 | -0.876 | 33.755 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 443 | LEU | 0 | 0.001 | 0.022 | 26.886 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 444 | PHE | 0 | 0.023 | -0.011 | 29.254 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 445 | SER | 0 | 0.026 | 0.012 | 30.205 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 446 | ALA | 0 | 0.002 | 0.003 | 29.931 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 447 | MET | 0 | -0.016 | 0.004 | 23.284 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 448 | SER | 0 | -0.048 | -0.022 | 26.568 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 449 | SER | 0 | 0.011 | -0.016 | 28.463 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 450 | SER | 0 | -0.101 | -0.055 | 26.243 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 451 | THR | 0 | -0.029 | -0.017 | 27.698 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 452 | THR | 0 | 0.003 | -0.010 | 28.066 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 453 | TRP | 0 | -0.017 | -0.013 | 29.421 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 454 | TYR | 0 | 0.013 | -0.019 | 29.598 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 455 | PHE | 0 | 0.081 | 0.015 | 26.151 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 456 | GLN | 0 | -0.009 | 0.002 | 28.579 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 457 | LYS | 1 | 0.802 | 0.890 | 29.834 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 458 | LEU | 0 | 0.008 | 0.013 | 27.846 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 459 | ASP | -1 | -0.779 | -0.870 | 25.240 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 460 | ARG | 1 | 0.843 | 0.914 | 28.510 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 461 | GLN | 0 | -0.031 | 0.000 | 31.731 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 462 | ILE | 0 | 0.011 | 0.017 | 26.842 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 463 | GLY | 0 | 0.034 | 0.020 | 30.161 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 464 | GLU | -1 | -0.788 | -0.898 | 26.920 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 465 | ASP | -1 | -0.922 | -0.943 | 26.408 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 466 | HIS | 0 | -0.003 | -0.018 | 26.170 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 467 | LEU | 0 | -0.043 | -0.007 | 24.104 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 468 | ARG | 1 | 0.811 | 0.878 | 22.060 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 469 | HIS | 0 | -0.008 | 0.001 | 21.033 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 470 | TYR | 0 | 0.017 | 0.001 | 19.761 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 471 | LEU | 0 | 0.014 | 0.017 | 17.516 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 472 | LYS | 1 | 0.882 | 0.930 | 16.064 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 473 | SER | 0 | -0.110 | -0.051 | 16.333 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 474 | ILE | 0 | -0.005 | 0.001 | 14.808 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 475 | HIS | 1 | 0.857 | 0.933 | 10.719 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 476 | TYR | 0 | 0.005 | -0.004 | 11.283 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 477 | GLY | 0 | 0.028 | 0.006 | 10.908 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 478 | ASN | 0 | -0.096 | -0.064 | 11.875 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 479 | GLU | -1 | -0.863 | -0.928 | 14.015 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 480 | ASP | -1 | -0.921 | -0.948 | 16.280 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 481 | PHE | 0 | -0.037 | -0.041 | 19.279 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 482 | SER | 0 | -0.008 | -0.037 | 22.551 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 483 | VAL | 0 | 0.036 | 0.012 | 25.960 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 484 | PRO | 0 | 0.015 | -0.009 | 27.156 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 485 | ALA | 0 | -0.067 | -0.030 | 27.645 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 486 | ASP | -1 | -0.844 | -0.943 | 26.411 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 487 | TYR | 0 | -0.005 | 0.026 | 21.021 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 488 | TRP | 0 | 0.019 | 0.011 | 20.554 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 489 | LEU | 0 | -0.074 | -0.071 | 21.198 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 490 | ASP | -1 | -0.761 | -0.826 | 23.399 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 491 | GLY | 0 | -0.019 | 0.003 | 20.554 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 492 | SER | 0 | -0.020 | -0.001 | 20.641 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 493 | LEU | 0 | 0.006 | 0.028 | 16.343 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 494 | GLN | 0 | -0.095 | -0.090 | 15.224 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 495 | ILE | 0 | -0.022 | 0.002 | 10.317 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 496 | SER | 0 | -0.021 | -0.024 | 7.499 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 497 | PRO | 0 | -0.005 | -0.008 | 8.358 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 498 | LEU | 0 | -0.006 | 0.006 | 1.912 | -2.684 | -1.185 | 5.987 | -1.731 | -5.755 | 0.014 |
148 | A | 499 | GLU | -1 | -0.772 | -0.839 | 5.501 | 2.328 | 2.328 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 500 | GLN | 0 | 0.029 | 0.011 | 6.736 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 501 | VAL | 0 | 0.011 | 0.013 | 6.624 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 502 | ASN | 0 | 0.006 | 0.004 | 2.269 | -8.244 | -8.740 | 3.924 | -1.459 | -1.969 | 0.019 |
152 | A | 503 | ILE | 0 | 0.001 | 0.008 | 6.834 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 504 | LEU | 0 | 0.010 | 0.004 | 10.009 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 505 | LYS | 1 | 0.793 | 0.893 | 8.768 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 506 | LYS | 1 | 0.856 | 0.926 | 8.786 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 507 | PHE | 0 | -0.014 | 0.006 | 12.431 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 508 | TYR | 0 | -0.065 | -0.070 | 14.526 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 509 | ASP | -1 | -0.802 | -0.902 | 13.647 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 510 | ASN | 0 | -0.003 | 0.007 | 15.998 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 511 | GLU | -1 | -0.860 | -0.921 | 11.407 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 512 | PHE | 0 | -0.064 | -0.045 | 12.338 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 513 | ASP | -1 | -0.975 | -0.970 | 17.248 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 514 | PHE | 0 | 0.020 | 0.015 | 18.268 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 515 | LYS | 1 | 0.876 | 0.933 | 22.600 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 516 | GLN | 0 | -0.047 | -0.045 | 24.359 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 517 | SER | 0 | 0.005 | 0.007 | 25.426 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 518 | ASN | 0 | 0.023 | 0.002 | 25.132 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 519 | ILE | 0 | 0.039 | 0.035 | 19.400 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 520 | GLU | -1 | -0.834 | -0.914 | 22.752 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 521 | THR | 0 | -0.046 | -0.028 | 25.028 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 522 | VAL | 0 | 0.007 | 0.002 | 20.989 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 523 | LYS | 1 | 0.798 | 0.917 | 18.806 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 524 | ASP | -1 | -0.863 | -0.935 | 22.814 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 525 | SER | 0 | -0.113 | -0.052 | 24.292 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 526 | ILE | 0 | -0.014 | -0.014 | 19.485 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 527 | ARG | 1 | 0.845 | 0.932 | 23.050 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 528 | LEU | 0 | -0.066 | -0.042 | 22.044 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 529 | GLU | -1 | -0.885 | -0.920 | 24.741 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 530 | GLU | -1 | -0.930 | -0.975 | 25.231 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 531 | SER | 0 | 0.016 | 0.023 | 25.679 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 532 | ASN | 0 | -0.053 | -0.049 | 25.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 533 | GLY | 0 | 0.049 | 0.033 | 25.888 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 534 | ARG | 1 | 0.733 | 0.863 | 20.592 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 535 | VAL | 0 | 0.070 | 0.039 | 22.525 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 536 | LEU | 0 | -0.032 | -0.005 | 19.077 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 537 | SER | 0 | 0.055 | 0.031 | 19.350 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 538 | GLY | 0 | -0.011 | -0.020 | 18.689 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 539 | LYS | 1 | 0.900 | 0.964 | 18.890 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 540 | THR | 0 | 0.005 | 0.005 | 19.114 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 541 | GLY | 0 | -0.004 | -0.005 | 20.284 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 542 | THR | 0 | -0.006 | -0.012 | 21.136 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 543 | SER | 0 | 0.039 | 0.023 | 21.706 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 544 | VAL | 0 | 0.046 | 0.058 | 23.714 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 545 | ILE | 0 | -0.065 | -0.055 | 20.590 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 546 | ASN | 0 | -0.054 | -0.049 | 24.377 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 547 | GLY | 0 | 0.073 | 0.113 | 27.629 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 548 | GLU | -1 | -0.799 | -0.910 | 28.802 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 549 | LEU | 0 | -0.018 | -0.015 | 22.571 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 550 | HIS | 0 | 0.009 | 0.000 | 24.035 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 551 | ALA | 0 | -0.004 | -0.008 | 18.987 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 552 | GLY | 0 | -0.016 | -0.018 | 18.879 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 553 | TRP | 0 | -0.065 | -0.051 | 11.973 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 554 | PHE | 0 | 0.046 | 0.016 | 15.908 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 555 | ILE | 0 | -0.024 | 0.001 | 13.356 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 556 | GLY | 0 | 0.055 | 0.021 | 14.121 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 557 | TYR | 0 | -0.029 | -0.020 | 14.046 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 558 | VAL | 0 | -0.019 | -0.006 | 15.759 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 559 | GLU | -1 | -0.808 | -0.884 | 17.142 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 560 | THR | 0 | -0.028 | -0.032 | 18.660 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 561 | ALA | 0 | 0.031 | 0.013 | 21.162 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 562 | ASP | -1 | -0.902 | -0.939 | 20.416 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 563 | ASN | 0 | -0.001 | -0.006 | 14.564 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 564 | THR | 0 | 0.025 | 0.020 | 14.586 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 565 | PHE | 0 | -0.047 | -0.015 | 12.334 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 566 | PHE | 0 | 0.047 | 0.039 | 9.842 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 567 | PHE | 0 | 0.030 | 0.000 | 9.856 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 568 | ALA | 0 | -0.002 | -0.001 | 9.673 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 569 | VAL | 0 | -0.003 | 0.011 | 10.416 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 570 | HIS | 1 | 0.839 | 0.941 | 12.364 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 571 | ILE | 0 | -0.014 | -0.015 | 13.929 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 572 | GLN | 0 | 0.005 | -0.011 | 16.680 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 573 | GLY | 0 | 0.044 | 0.022 | 19.245 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 574 | GLU | -1 | -0.893 | -0.940 | 22.481 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 575 | LYS | 1 | 0.868 | 0.948 | 24.241 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 576 | ARG | 1 | 0.857 | 0.886 | 25.693 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 577 | ALA | 0 | 0.005 | 0.011 | 26.858 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 578 | ALA | 0 | 0.038 | 0.022 | 21.610 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 579 | GLY | 0 | 0.042 | 0.020 | 21.406 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 580 | SER | 0 | 0.023 | -0.001 | 21.691 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 581 | SER | 0 | 0.017 | 0.013 | 22.302 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 582 | ALA | 0 | 0.006 | 0.011 | 17.585 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 583 | ALA | 0 | 0.028 | 0.010 | 17.976 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 584 | GLU | -1 | -0.893 | -0.950 | 19.621 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 585 | ILE | 0 | -0.067 | -0.019 | 16.151 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 586 | ALA | 0 | -0.009 | -0.008 | 15.315 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 587 | LEU | 0 | 0.067 | 0.027 | 16.274 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 588 | SER | 0 | -0.038 | -0.009 | 19.174 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 589 | ILE | 0 | -0.009 | -0.012 | 13.367 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 590 | LEU | 0 | -0.019 | -0.025 | 13.871 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 591 | ASP | -1 | -0.869 | -0.892 | 16.661 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 592 | LYS | 1 | 0.905 | 0.970 | 17.552 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 593 | LYS | 1 | 0.760 | 0.859 | 11.426 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 594 | GLY | 0 | 0.011 | 0.013 | 17.095 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 595 | ILE | 0 | -0.021 | -0.004 | 13.637 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 596 | TYR | 0 | -0.047 | -0.055 | 17.901 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 597 | PRO | 0 | -0.023 | -0.015 | 20.329 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |