![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R5J18
Calculation Name: 4NUX-A-Xray372
Preferred Name: Interleukin-17 receptor A
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 4NUX
Chain ID: A
ChEMBL ID: CHEMBL3580485
UniProt ID: Q96F46
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 201 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2438130.760082 |
---|---|
FMO2-HF: Nuclear repulsion | 2355674.64976 |
FMO2-HF: Total energy | -82456.110322 |
FMO2-MP2: Total energy | -82691.157613 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F023215/ligand_interaction/ligand_F023215.png)
Ligand Interaction
![ligand interaction](./Kdata/F023215/ligand_interaction/ligand_interaction_F023215.png)
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:376:LYS)
Summations of interaction energy for
fragment #1(A:376:LYS)
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. |
-88.841 | -86.823 | -0.001 | -1.01 | -1.007 | 0.003 |
Interaction energy analysis for fragmet #1(A:376:LYS)
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 | 378 | ARG | 1 | 0.879 | 0.939 | 3.554 | 22.853 | 24.871 | -0.001 | -1.010 | -1.007 | 0.003 |
4 | A | 379 | LYS | 1 | 0.920 | 0.964 | 5.850 | 32.985 | 32.985 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 380 | VAL | 0 | 0.003 | -0.007 | 7.435 | 1.292 | 1.292 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 381 | TRP | 0 | 0.045 | 0.022 | 11.157 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 382 | ILE | 0 | -0.022 | -0.007 | 14.203 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 383 | ILE | 0 | -0.022 | 0.004 | 17.447 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 384 | TYR | 0 | -0.045 | -0.057 | 20.676 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 385 | SER | 0 | -0.004 | -0.013 | 23.913 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 386 | ALA | 0 | 0.051 | 0.020 | 27.171 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 387 | ASP | -1 | -0.753 | -0.859 | 28.477 | -9.717 | -9.717 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 388 | HIS | 0 | 0.073 | 0.030 | 31.048 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 389 | PRO | 0 | 0.032 | 0.024 | 30.802 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 390 | LEU | 0 | -0.036 | -0.021 | 29.990 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 391 | TYR | 0 | -0.001 | 0.019 | 26.510 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 392 | VAL | 0 | 0.040 | 0.011 | 25.628 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 393 | ASP | -1 | -0.837 | -0.907 | 25.163 | -11.458 | -11.458 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 394 | VAL | 0 | -0.004 | 0.005 | 25.191 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 395 | VAL | 0 | -0.008 | 0.003 | 21.439 | -0.485 | -0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 396 | LEU | 0 | 0.005 | 0.008 | 20.204 | -0.731 | -0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 397 | LYS | 1 | 0.799 | 0.883 | 20.458 | 10.804 | 10.804 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 398 | PHE | 0 | 0.013 | 0.013 | 18.529 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 399 | ALA | 0 | 0.029 | 0.012 | 16.714 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 400 | GLN | 0 | -0.016 | -0.013 | 15.864 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 401 | PHE | 0 | -0.013 | -0.001 | 16.595 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 402 | LEU | 0 | 0.030 | 0.013 | 13.759 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 403 | LEU | 0 | 0.013 | 0.021 | 10.631 | -0.887 | -0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 404 | THR | 0 | -0.056 | -0.046 | 12.549 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 405 | ALA | 0 | -0.089 | -0.042 | 15.215 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 406 | CYS | 0 | -0.062 | -0.029 | 12.981 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 407 | GLY | 0 | 0.011 | 0.021 | 9.680 | -1.283 | -1.283 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 408 | THR | 0 | -0.091 | -0.044 | 8.080 | -2.459 | -2.459 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 409 | GLU | -1 | -0.860 | -0.926 | 5.640 | -35.135 | -35.135 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 410 | VAL | 0 | -0.025 | -0.030 | 9.186 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 411 | ALA | 0 | -0.001 | 0.021 | 12.129 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 412 | LEU | 0 | 0.011 | -0.026 | 13.562 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 413 | ASP | -1 | -0.765 | -0.870 | 17.178 | -13.911 | -13.911 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 414 | LEU | 0 | -0.010 | -0.008 | 20.135 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 415 | LEU | 0 | -0.074 | -0.041 | 15.931 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 416 | GLU | -1 | -0.847 | -0.912 | 15.131 | -20.493 | -20.493 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 417 | GLU | -1 | -0.826 | -0.925 | 19.470 | -12.206 | -12.206 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 418 | GLN | 0 | -0.073 | -0.031 | 21.697 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 419 | ALA | 0 | 0.026 | 0.009 | 18.370 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 420 | ILE | 0 | -0.062 | -0.039 | 20.342 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 421 | SER | 0 | -0.053 | -0.040 | 22.418 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 422 | GLU | -1 | -0.941 | -0.933 | 22.372 | -13.278 | -13.278 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 423 | ALA | 0 | -0.062 | -0.029 | 20.651 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 424 | GLY | 0 | 0.062 | 0.028 | 22.675 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 425 | VAL | 0 | 0.085 | 0.029 | 22.801 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 426 | MET | 0 | -0.018 | -0.013 | 22.961 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 427 | THR | 0 | -0.018 | -0.013 | 19.672 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 428 | TRP | 0 | -0.049 | -0.028 | 17.259 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 429 | VAL | 0 | 0.042 | 0.023 | 17.813 | -0.966 | -0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 430 | GLY | 0 | -0.027 | -0.027 | 18.339 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 431 | ARG | 1 | 0.942 | 0.980 | 13.474 | 18.600 | 18.600 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 432 | GLN | 0 | 0.029 | 0.014 | 13.712 | -2.598 | -2.598 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 433 | LYS | 1 | 0.789 | 0.870 | 13.673 | 14.212 | 14.212 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 434 | GLN | 0 | -0.083 | -0.036 | 12.536 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 435 | GLU | -1 | -0.869 | -0.937 | 9.488 | -29.184 | -29.184 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 436 | MET | 0 | -0.051 | 0.003 | 9.458 | -3.292 | -3.292 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 437 | VAL | 0 | -0.020 | -0.018 | 11.074 | -0.908 | -0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 438 | GLU | -1 | -0.920 | -0.949 | 8.840 | -28.341 | -28.341 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 439 | SER | 0 | -0.083 | -0.053 | 6.317 | -2.200 | -2.200 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 440 | ASN | 0 | -0.048 | -0.018 | 7.957 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 441 | SER | 0 | -0.016 | -0.007 | 7.896 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 442 | LYS | 1 | 0.775 | 0.878 | 10.118 | 24.500 | 24.500 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 443 | ILE | 0 | 0.003 | -0.002 | 13.132 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 444 | ILE | 0 | -0.027 | -0.013 | 15.127 | 0.912 | 0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 445 | VAL | 0 | 0.010 | 0.002 | 17.921 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 446 | LEU | 0 | -0.033 | -0.020 | 20.859 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 447 | CYS | 0 | -0.062 | -0.036 | 23.422 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 448 | SER | 0 | -0.002 | -0.048 | 27.079 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 449 | ARG | 1 | 0.884 | 0.953 | 30.125 | 8.306 | 8.306 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 450 | GLY | 0 | 0.009 | -0.013 | 31.771 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 451 | THR | 0 | 0.004 | 0.021 | 26.969 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 452 | ARG | 1 | 0.811 | 0.910 | 30.235 | 8.740 | 8.740 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 453 | ALA | 0 | -0.054 | -0.031 | 33.442 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 454 | LYS | 1 | 0.821 | 0.879 | 29.499 | 10.565 | 10.565 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 455 | TRP | 0 | -0.024 | -0.012 | 31.299 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 456 | GLN | 0 | 0.015 | -0.013 | 33.105 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 457 | ALA | 0 | -0.008 | 0.015 | 35.737 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 458 | LEU | 0 | -0.025 | -0.001 | 30.845 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 459 | LEU | 0 | -0.061 | -0.020 | 35.147 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 460 | GLY | 0 | -0.017 | -0.006 | 37.534 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 461 | ARG | 1 | 0.852 | 0.919 | 39.825 | 8.066 | 8.066 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 462 | GLY | 0 | 0.015 | 0.008 | 40.338 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 463 | ALA | 0 | -0.028 | -0.007 | 40.484 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 464 | PRO | 0 | 0.031 | 0.004 | 38.158 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 465 | VAL | 0 | -0.005 | 0.003 | 35.025 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 466 | ARG | 1 | 0.889 | 0.949 | 36.062 | 8.009 | 8.009 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 467 | LEU | 0 | 0.038 | 0.032 | 31.771 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 468 | ARG | 1 | 0.848 | 0.919 | 34.379 | 7.676 | 7.676 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 469 | CYS | 0 | -0.039 | -0.012 | 30.160 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 470 | ASP | -1 | -0.821 | -0.883 | 29.417 | -10.883 | -10.883 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 471 | HIS | 0 | 0.026 | -0.018 | 31.281 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 472 | GLY | 0 | 0.002 | 0.009 | 34.018 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 473 | LYS | 1 | 0.832 | 0.936 | 27.182 | 11.330 | 11.330 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 474 | PRO | 0 | 0.001 | -0.010 | 30.940 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 475 | VAL | 0 | 0.010 | 0.027 | 26.125 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 476 | GLY | 0 | -0.003 | -0.004 | 28.462 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 477 | ASP | -1 | -0.790 | -0.898 | 28.704 | -10.894 | -10.894 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 478 | LEU | 0 | 0.080 | 0.037 | 22.318 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 479 | PHE | 0 | -0.023 | 0.014 | 24.712 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 480 | THR | 0 | 0.018 | -0.033 | 26.149 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 481 | ALA | 0 | -0.024 | -0.006 | 25.366 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 482 | ALA | 0 | 0.047 | 0.009 | 22.073 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 483 | MET | 0 | -0.033 | -0.006 | 23.609 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 484 | ASN | 0 | -0.019 | -0.019 | 26.234 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 485 | MET | 0 | -0.026 | 0.012 | 20.572 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 486 | ILE | 0 | 0.006 | 0.003 | 20.444 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 487 | LEU | 0 | 0.039 | 0.047 | 22.988 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 488 | PRO | 0 | -0.052 | -0.039 | 24.437 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 489 | ASP | -1 | -0.755 | -0.848 | 20.659 | -15.039 | -15.039 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 490 | PHE | 0 | 0.032 | 0.002 | 22.761 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 491 | LYS | 1 | 0.935 | 0.973 | 26.731 | 10.925 | 10.925 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 492 | ARG | 1 | 0.871 | 0.931 | 24.179 | 12.471 | 12.471 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 493 | PRO | 0 | 0.087 | 0.042 | 24.399 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 494 | ALA | 0 | -0.029 | -0.015 | 21.413 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 495 | CYS | 0 | -0.016 | -0.008 | 20.001 | -0.774 | -0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 496 | PHE | 0 | 0.021 | 0.017 | 20.174 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 497 | GLY | 0 | 0.023 | 0.019 | 18.749 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 498 | THR | 0 | 0.030 | 0.019 | 15.109 | -0.871 | -0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 499 | TYR | 0 | -0.037 | -0.036 | 16.373 | -0.656 | -0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 500 | VAL | 0 | -0.008 | -0.002 | 16.611 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 501 | VAL | 0 | 0.036 | 0.026 | 19.629 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 502 | CYS | 0 | -0.011 | 0.011 | 21.205 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 503 | TYR | 0 | 0.031 | 0.002 | 24.080 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 504 | PHE | 0 | 0.016 | 0.003 | 22.657 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 505 | SER | 0 | 0.000 | -0.004 | 27.846 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 506 | GLU | -1 | -0.888 | -0.938 | 30.735 | -8.962 | -8.962 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 507 | VAL | 0 | -0.028 | -0.008 | 30.014 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 508 | SER | 0 | -0.013 | 0.006 | 29.625 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 509 | CYS | 0 | -0.078 | -0.031 | 32.298 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 510 | ASP | -1 | -0.732 | -0.846 | 31.548 | -9.801 | -9.801 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 511 | GLY | 0 | 0.018 | 0.005 | 32.660 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 512 | ASP | -1 | -0.781 | -0.906 | 31.269 | -9.007 | -9.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 513 | VAL | 0 | -0.035 | -0.020 | 27.991 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 514 | PRO | 0 | -0.017 | -0.004 | 28.454 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 515 | ASP | -1 | -0.872 | -0.935 | 30.212 | -9.437 | -9.437 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 516 | LEU | 0 | -0.018 | 0.000 | 27.205 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 517 | PHE | 0 | 0.005 | -0.013 | 24.707 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 518 | GLY | 0 | 0.004 | 0.007 | 28.022 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 519 | ALA | 0 | -0.056 | -0.035 | 30.200 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 520 | ALA | 0 | -0.019 | 0.014 | 24.690 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 521 | PRO | 0 | -0.024 | -0.020 | 23.653 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 522 | ARG | 1 | 0.893 | 0.940 | 24.994 | 9.600 | 9.600 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 523 | TYR | 0 | 0.013 | -0.022 | 21.859 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 524 | PRO | 0 | 0.032 | 0.024 | 25.393 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 525 | LEU | 0 | -0.023 | 0.020 | 21.668 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 526 | MET | 0 | 0.022 | -0.019 | 21.318 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 527 | ASP | -1 | -0.893 | -0.938 | 25.520 | -10.033 | -10.033 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 528 | ARG | 1 | 0.872 | 0.919 | 25.274 | 10.389 | 10.389 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 529 | PHE | 0 | 0.015 | -0.021 | 16.918 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 530 | GLU | -1 | -0.947 | -0.960 | 20.127 | -12.609 | -12.609 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 531 | GLU | -1 | -0.802 | -0.900 | 19.894 | -12.037 | -12.037 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 532 | VAL | 0 | -0.022 | -0.013 | 17.497 | -0.618 | -0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 533 | TYR | 0 | -0.039 | -0.019 | 13.500 | -1.127 | -1.127 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 534 | PHE | 0 | 0.079 | 0.025 | 15.044 | -1.193 | -1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 535 | ARG | 1 | 0.832 | 0.913 | 15.146 | 14.559 | 14.559 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 536 | ILE | 0 | -0.047 | -0.031 | 11.158 | -1.050 | -1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 537 | GLN | 0 | -0.023 | -0.014 | 10.059 | -3.360 | -3.360 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 538 | ASP | -1 | -0.877 | -0.892 | 10.693 | -24.780 | -24.780 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 539 | LEU | 0 | -0.043 | -0.024 | 13.027 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 540 | GLU | -1 | -0.959 | -0.969 | 15.807 | -12.383 | -12.383 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 556 | ASP | -1 | -0.760 | -0.866 | 28.238 | -9.774 | -9.774 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 557 | ASN | 0 | 0.044 | 0.005 | 24.876 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 558 | TYR | 0 | 0.042 | 0.030 | 22.425 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 559 | LEU | 0 | -0.002 | 0.012 | 23.603 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 560 | ARG | 1 | 0.844 | 0.906 | 23.945 | 11.032 | 11.032 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 561 | SER | 0 | 0.009 | 0.019 | 19.672 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 562 | PRO | 0 | 0.042 | 0.013 | 18.320 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 563 | GLY | 0 | 0.054 | 0.026 | 19.485 | -0.539 | -0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 564 | GLY | 0 | 0.016 | 0.010 | 21.441 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 565 | ARG | 1 | 0.960 | 0.969 | 23.445 | 10.174 | 10.174 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 566 | GLN | 0 | 0.032 | 0.020 | 23.724 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 567 | LEU | 0 | 0.014 | 0.021 | 22.037 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 568 | ARG | 1 | 0.841 | 0.889 | 25.145 | 9.656 | 9.656 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 569 | ALA | 0 | 0.013 | 0.013 | 28.289 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 570 | ALA | 0 | -0.027 | -0.020 | 27.218 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 571 | LEU | 0 | -0.017 | -0.012 | 26.563 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 572 | ASP | -1 | -0.778 | -0.872 | 30.165 | -8.579 | -8.579 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 573 | ARG | 1 | 0.916 | 0.964 | 32.395 | 9.149 | 9.149 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 574 | PHE | 0 | -0.029 | -0.025 | 30.945 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 575 | ARG | 1 | 0.799 | 0.863 | 33.836 | 8.494 | 8.494 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 576 | ASP | -1 | -0.822 | -0.902 | 35.648 | -7.620 | -7.620 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 577 | TRP | 0 | -0.028 | -0.014 | 36.960 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 578 | GLN | 0 | -0.021 | -0.021 | 34.382 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 579 | VAL | 0 | -0.003 | 0.010 | 38.981 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 580 | ARG | 1 | 0.851 | 0.927 | 41.626 | 7.254 | 7.254 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 581 | CYS | 0 | -0.094 | -0.050 | 41.345 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 582 | PRO | 0 | 0.063 | 0.039 | 41.340 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 583 | ASP | -1 | -0.892 | -0.936 | 42.193 | -6.941 | -6.941 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 584 | TRP | 0 | -0.019 | -0.028 | 33.728 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 585 | PHE | 0 | -0.025 | -0.010 | 33.998 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 586 | GLU | -1 | -0.787 | -0.908 | 38.301 | -7.796 | -7.796 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 587 | CYS | 0 | -0.047 | -0.007 | 41.017 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 588 | GLU | -1 | -0.856 | -0.944 | 35.375 | -8.635 | -8.635 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 589 | ASN | 0 | 0.002 | 0.010 | 37.627 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 590 | LEU | 0 | -0.026 | -0.014 | 38.325 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 591 | TYR | 0 | -0.010 | -0.005 | 40.998 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |