![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 1NNNZ
Calculation Name: 4GKP-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4GKP
Chain ID: A
UniProt ID: Q6FSG8
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 240 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3379082.62746 |
---|---|
FMO2-HF: Nuclear repulsion | 3281515.833052 |
FMO2-HF: Total energy | -97566.794408 |
FMO2-MP2: Total energy | -97856.955247 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033483/ligand_interaction/ligand_F033483.png)
Ligand Interaction
![ligand interaction](./Kdata/F033483/ligand_interaction/ligand_interaction_F033483.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:325:ARG)
Summations of interaction energy for
fragment #1(A:325:ARG)
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. |
-106.245 | -102.163 | 32.783 | -14.522 | -22.339 | -0.156 |
Interaction energy analysis for fragmet #1(A:325:ARG)
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 | 327 | PHE | 0 | 0.044 | 0.011 | 2.265 | -1.653 | 0.983 | 1.123 | -1.499 | -2.260 | -0.004 |
4 | A | 328 | ALA | 0 | 0.043 | 0.019 | 6.575 | 1.136 | 1.136 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 329 | ASN | 0 | 0.009 | -0.001 | 10.298 | 0.659 | 0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 330 | ILE | 0 | 0.005 | 0.010 | 12.598 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 331 | ILE | 0 | -0.004 | -0.002 | 15.708 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 332 | GLU | -1 | -0.788 | -0.869 | 18.993 | -13.009 | -13.009 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 333 | ASP | -1 | -0.833 | -0.920 | 20.757 | -11.632 | -11.632 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 334 | GLU | -1 | -0.832 | -0.899 | 22.177 | -11.844 | -11.844 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 335 | ILE | 0 | -0.053 | -0.006 | 18.814 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 336 | SER | 0 | -0.004 | 0.008 | 22.090 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 337 | GLU | -1 | -0.868 | -0.961 | 23.123 | -10.127 | -10.127 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 338 | LYS | 1 | 0.818 | 0.912 | 24.183 | 10.352 | 10.352 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 339 | LEU | 0 | -0.008 | 0.003 | 18.291 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 340 | ILE | 0 | 0.023 | 0.007 | 20.316 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 341 | VAL | 0 | 0.003 | 0.002 | 15.562 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 342 | ASN | 0 | 0.025 | 0.031 | 15.976 | 0.717 | 0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 343 | TYR | 0 | 0.053 | -0.033 | 14.314 | -0.950 | -0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 344 | SER | 0 | -0.099 | -0.049 | 14.526 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 345 | ASP | -1 | -0.794 | -0.871 | 14.690 | -16.526 | -16.526 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 346 | GLU | -1 | -0.807 | -0.905 | 9.420 | -22.373 | -22.373 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 347 | SER | 0 | -0.080 | -0.072 | 10.536 | -1.156 | -1.156 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 348 | ILE | 0 | 0.034 | 0.008 | 12.862 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 349 | GLU | -1 | -0.861 | -0.900 | 15.386 | -13.403 | -13.403 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 350 | ASP | -1 | -0.756 | -0.859 | 18.098 | -12.766 | -12.766 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 351 | MET | 0 | 0.018 | 0.007 | 19.759 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 352 | LYS | 1 | 0.811 | 0.931 | 22.727 | 12.261 | 12.261 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 353 | ASN | 0 | -0.112 | -0.092 | 20.466 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 354 | HIS | 0 | -0.020 | 0.004 | 21.779 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 355 | LYS | 1 | 0.837 | 0.927 | 13.243 | 16.918 | 16.918 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 356 | THR | 0 | 0.051 | 0.001 | 14.676 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 357 | TYR | 0 | -0.080 | -0.031 | 11.700 | -0.577 | -0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 358 | LYS | 1 | 0.821 | 0.901 | 9.519 | 18.870 | 18.870 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 359 | PHE | 0 | -0.023 | -0.010 | 6.431 | -1.224 | -1.224 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 360 | THR | 0 | -0.052 | -0.030 | 2.505 | -5.174 | -3.293 | 1.636 | -1.637 | -1.880 | -0.018 |
37 | A | 361 | LYS | 1 | 0.821 | 0.896 | 4.898 | 25.167 | 25.236 | -0.001 | -0.012 | -0.055 | 0.000 |
38 | A | 362 | LEU | 0 | -0.051 | 0.002 | 7.864 | -0.814 | -0.814 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 363 | ILE | 0 | -0.018 | -0.014 | 8.756 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 364 | GLN | 0 | -0.029 | -0.017 | 12.680 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 365 | ASN | 0 | -0.042 | -0.029 | 15.472 | 1.237 | 1.237 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 366 | PHE | 0 | -0.011 | -0.010 | 17.566 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 367 | SER | 0 | -0.036 | -0.039 | 21.184 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 368 | HIS | 0 | -0.015 | -0.010 | 23.192 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 369 | GLN | 0 | -0.024 | -0.015 | 22.290 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 370 | ASN | 0 | 0.026 | 0.023 | 18.973 | -1.079 | -1.079 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 371 | LYS | 1 | 0.887 | 0.939 | 15.808 | 14.303 | 14.303 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 372 | ASP | -1 | -0.866 | -0.946 | 15.305 | -17.698 | -17.698 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 373 | LEU | 0 | 0.047 | 0.023 | 10.389 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 374 | PHE | 0 | -0.033 | -0.014 | 9.945 | -1.940 | -1.940 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 375 | LYS | 1 | 0.879 | 0.938 | 12.224 | 16.954 | 16.954 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 376 | GLU | -1 | -0.800 | -0.878 | 10.428 | -21.747 | -21.747 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 377 | ASP | -1 | -0.803 | -0.900 | 6.679 | -28.398 | -28.398 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 378 | LEU | 0 | -0.024 | -0.016 | 5.325 | -3.380 | -3.380 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 379 | HIS | 0 | -0.004 | 0.006 | 7.122 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 380 | VAL | 0 | 0.021 | 0.008 | 7.591 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 381 | TYR | 0 | -0.069 | -0.056 | 2.978 | -10.059 | -7.501 | 2.459 | -1.078 | -3.940 | -0.011 |
58 | A | 382 | ILE | 0 | 0.031 | 0.008 | 5.205 | -1.032 | -0.983 | -0.001 | 0.000 | -0.047 | 0.000 |
59 | A | 383 | ASP | -1 | -0.757 | -0.833 | 8.079 | -21.042 | -21.042 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 384 | PHE | 0 | -0.003 | -0.010 | 4.515 | 0.507 | 0.615 | -0.001 | -0.001 | -0.105 | 0.000 |
61 | A | 385 | CYS | 0 | -0.068 | -0.021 | 6.037 | -2.248 | -2.248 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 386 | LEU | 0 | 0.031 | 0.036 | 8.259 | 1.981 | 1.981 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 387 | LYS | 1 | 0.815 | 0.879 | 11.713 | 22.000 | 22.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 388 | ARG | 1 | 0.787 | 0.878 | 7.475 | 32.488 | 32.488 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 389 | ARG | 1 | 0.810 | 0.870 | 11.182 | 17.335 | 17.335 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 390 | GLU | -1 | -0.790 | -0.849 | 6.990 | -38.292 | -38.292 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 391 | ASN | 0 | 0.074 | 0.040 | 9.340 | -1.516 | -1.516 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 392 | PHE | 0 | -0.015 | -0.022 | 6.265 | -4.065 | -4.065 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 393 | ASN | 0 | 0.001 | -0.012 | 6.324 | 2.549 | 2.549 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 394 | LEU | 0 | 0.005 | 0.012 | 5.814 | -6.404 | -6.404 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 395 | PHE | 0 | 0.016 | 0.009 | 6.944 | 4.408 | 4.408 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 396 | SER | 0 | -0.008 | -0.016 | 8.472 | -1.675 | -1.675 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 397 | VAL | 0 | -0.016 | -0.013 | 10.387 | 1.368 | 1.368 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 398 | GLY | 0 | 0.028 | 0.001 | 12.904 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 399 | SER | 0 | 0.004 | -0.006 | 16.180 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 400 | SER | 0 | -0.003 | -0.007 | 19.999 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 401 | ASN | 0 | -0.024 | -0.001 | 20.632 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 402 | ILE | 0 | -0.049 | -0.026 | 19.395 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 403 | PRO | 0 | 0.033 | 0.039 | 15.376 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 404 | ASN | 0 | -0.014 | -0.019 | 18.160 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 405 | THR | 0 | 0.020 | 0.000 | 12.315 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 406 | PHE | 0 | 0.061 | 0.029 | 15.476 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 407 | GLU | -1 | -0.783 | -0.897 | 17.317 | -14.134 | -14.134 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 408 | LYS | 1 | 0.831 | 0.917 | 15.964 | 15.430 | 15.430 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 409 | LEU | 0 | -0.003 | 0.021 | 12.175 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 410 | LEU | 0 | 0.008 | 0.003 | 15.391 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 411 | ALA | 0 | -0.026 | -0.011 | 18.753 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 412 | PHE | 0 | -0.018 | -0.006 | 11.837 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 413 | PHE | 0 | 0.014 | -0.005 | 12.430 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 414 | LYS | 1 | 0.828 | 0.911 | 17.358 | 12.725 | 12.725 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 415 | ASN | 0 | -0.099 | -0.052 | 19.390 | 0.940 | 0.940 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 416 | ASN | 0 | -0.020 | 0.004 | 14.863 | 1.039 | 1.039 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 417 | TYR | 0 | -0.049 | -0.055 | 13.267 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 418 | PHE | 0 | 0.045 | 0.025 | 18.816 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 419 | ASP | -1 | -0.811 | -0.881 | 21.397 | -13.914 | -13.914 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 420 | LYS | 1 | 0.767 | 0.865 | 18.257 | 15.663 | 15.663 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 421 | PHE | 0 | -0.004 | -0.010 | 16.238 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 422 | VAL | 0 | 0.051 | 0.045 | 21.147 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 423 | ILE | 0 | -0.026 | -0.017 | 17.910 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 424 | THR | 0 | 0.029 | 0.011 | 20.467 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 425 | LEU | 0 | -0.023 | -0.023 | 18.192 | -0.960 | -0.960 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 426 | GLN | 0 | -0.019 | -0.003 | 20.057 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 427 | TYR | 0 | -0.029 | -0.039 | 19.006 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 428 | VAL | 0 | 0.028 | 0.014 | 20.847 | 0.759 | 0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 429 | MET | 0 | -0.002 | 0.018 | 20.864 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 430 | LEU | 0 | -0.020 | -0.017 | 19.660 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 431 | SER | 0 | 0.003 | -0.035 | 21.793 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 432 | ASP | -1 | -0.962 | -0.978 | 23.785 | -11.019 | -11.019 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 433 | ASN | 0 | 0.017 | 0.005 | 25.686 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 434 | ALA | 0 | -0.044 | -0.033 | 25.759 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 435 | ASP | -1 | -0.887 | -0.919 | 26.905 | -10.350 | -10.350 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 436 | SER | 0 | -0.049 | -0.022 | 24.614 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 437 | GLN | 0 | 0.020 | 0.002 | 25.667 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 438 | ASP | -1 | -0.726 | -0.853 | 25.615 | -11.856 | -11.856 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 439 | LEU | 0 | 0.006 | 0.018 | 22.312 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 440 | LEU | 0 | -0.026 | -0.005 | 23.209 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 441 | SER | 0 | -0.044 | -0.010 | 27.119 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 442 | ASN | 0 | -0.001 | 0.000 | 30.619 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 453 | LYS | 1 | 0.881 | 0.933 | 24.792 | 12.651 | 12.651 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 454 | LEU | 0 | -0.005 | -0.026 | 20.428 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 455 | LYS | 1 | 0.847 | 0.921 | 23.148 | 12.458 | 12.458 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 456 | ILE | 0 | 0.034 | 0.014 | 18.091 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 457 | GLU | -1 | -0.818 | -0.882 | 19.464 | -12.088 | -12.088 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 458 | GLU | -1 | -0.867 | -0.936 | 18.018 | -16.789 | -16.789 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 459 | SER | 0 | 0.009 | 0.008 | 16.084 | -0.917 | -0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 460 | THR | 0 | -0.042 | -0.050 | 15.607 | -0.683 | -0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 461 | ILE | 0 | 0.026 | 0.014 | 14.731 | 0.861 | 0.861 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 462 | SER | 0 | 0.006 | -0.002 | 18.092 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 463 | LEU | 0 | 0.038 | 0.016 | 19.353 | 0.637 | 0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 464 | GLY | 0 | -0.023 | -0.021 | 22.736 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 465 | SER | 0 | -0.012 | 0.022 | 24.409 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 466 | THR | 0 | -0.015 | -0.043 | 26.413 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 467 | LEU | 0 | -0.046 | -0.024 | 23.715 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 468 | ILE | 0 | -0.006 | 0.015 | 24.144 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 469 | THR | 0 | -0.004 | -0.036 | 23.877 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 470 | LEU | 0 | -0.019 | -0.015 | 18.550 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 471 | ASP | -1 | -0.881 | -0.926 | 23.287 | -11.509 | -11.509 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 472 | GLU | -1 | -0.815 | -0.899 | 26.563 | -10.522 | -10.522 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 473 | ILE | 0 | -0.059 | -0.013 | 22.743 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 474 | THR | 0 | 0.000 | -0.003 | 26.908 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 475 | ASP | -1 | -0.801 | -0.912 | 29.903 | -9.126 | -9.126 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 476 | LYS | 1 | 0.811 | 0.885 | 31.755 | 8.641 | 8.641 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 477 | LEU | 0 | 0.018 | 0.022 | 27.742 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 478 | GLN | 0 | -0.007 | 0.010 | 26.122 | -0.724 | -0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 479 | ILE | 0 | 0.004 | -0.001 | 23.540 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 480 | LYS | 1 | 0.866 | 0.927 | 25.733 | 10.713 | 10.713 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 481 | LYS | 1 | 0.842 | 0.931 | 27.174 | 10.618 | 10.618 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 482 | LYS | 1 | 0.841 | 0.912 | 20.950 | 13.405 | 13.405 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 483 | TYR | 0 | 0.018 | -0.008 | 18.211 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 484 | SER | 0 | -0.034 | -0.014 | 21.656 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 485 | GLN | 0 | -0.003 | -0.001 | 22.958 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 486 | LEU | 0 | 0.030 | 0.022 | 24.933 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 487 | ASN | 0 | -0.022 | -0.027 | 25.990 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 488 | HIS | 0 | 0.035 | 0.026 | 22.104 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 489 | GLN | 0 | 0.031 | 0.017 | 24.548 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 490 | ASN | 0 | -0.038 | -0.043 | 23.131 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 491 | GLY | 0 | 0.053 | 0.029 | 22.051 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 492 | ILE | 0 | -0.043 | 0.006 | 16.302 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 493 | GLY | 0 | 0.042 | 0.027 | 17.750 | 0.864 | 0.864 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 494 | LEU | 0 | -0.032 | -0.026 | 15.212 | -1.320 | -1.320 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 495 | SER | 0 | 0.033 | 0.015 | 15.786 | 1.250 | 1.250 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 496 | LYS | 1 | 0.795 | 0.905 | 15.233 | 15.321 | 15.321 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 497 | PHE | 0 | 0.055 | 0.012 | 14.471 | 1.094 | 1.094 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 498 | GLN | 0 | -0.074 | -0.043 | 15.948 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 499 | PHE | 0 | 0.009 | 0.004 | 14.476 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 500 | PHE | 0 | 0.022 | 0.013 | 17.944 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 501 | CYS | 0 | -0.022 | -0.004 | 19.127 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 502 | LEU | 0 | 0.016 | 0.006 | 20.992 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 503 | GLN | 0 | -0.044 | -0.042 | 21.838 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 504 | ASP | -1 | -0.814 | -0.851 | 21.036 | -14.832 | -14.832 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 505 | ILE | 0 | -0.026 | -0.022 | 24.342 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 506 | GLU | -1 | -0.931 | -0.966 | 25.702 | -10.882 | -10.882 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 507 | PRO | 0 | -0.048 | -0.010 | 22.394 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 508 | ILE | 0 | 0.017 | -0.001 | 18.204 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 509 | PRO | 0 | -0.054 | -0.011 | 18.695 | -0.613 | -0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 510 | ILE | 0 | -0.016 | 0.006 | 12.523 | -0.744 | -0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 511 | ASP | -1 | -0.719 | -0.813 | 13.545 | -18.380 | -18.380 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 512 | PHE | 0 | -0.020 | -0.021 | 8.337 | -2.015 | -2.015 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 513 | TYR | 0 | -0.038 | -0.042 | 10.906 | 2.326 | 2.326 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 514 | PHE | 0 | -0.001 | -0.008 | 10.423 | -2.311 | -2.311 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 515 | ILE | 0 | -0.015 | -0.007 | 10.270 | 1.823 | 1.823 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 516 | GLU | -1 | -0.806 | -0.864 | 12.275 | -17.585 | -17.585 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 517 | ILE | 0 | -0.031 | -0.027 | 12.736 | 0.822 | 0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 518 | TYR | 0 | 0.016 | -0.022 | 15.074 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 519 | GLN | 0 | 0.044 | 0.043 | 18.589 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 520 | PRO | 0 | 0.075 | 0.020 | 19.166 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 521 | SER | 0 | -0.035 | -0.012 | 19.839 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 522 | ILE | 0 | -0.007 | -0.005 | 16.323 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 523 | TYR | 0 | -0.005 | -0.008 | 15.633 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 524 | PRO | 0 | 0.012 | -0.002 | 15.889 | -0.739 | -0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 525 | ILE | 0 | -0.006 | 0.005 | 17.632 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 526 | LEU | 0 | 0.028 | 0.034 | 10.750 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 527 | LYS | 1 | 0.865 | 0.927 | 12.946 | 17.068 | 17.068 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 528 | ARG | 1 | 0.764 | 0.848 | 14.073 | 13.853 | 13.853 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 529 | SER | 0 | -0.032 | -0.016 | 12.563 | -0.944 | -0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 538 | SER | 0 | 0.041 | 0.008 | 21.069 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 539 | PRO | 0 | 0.007 | 0.005 | 21.610 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 540 | LEU | 0 | 0.002 | 0.002 | 18.541 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 541 | GLU | -1 | -0.767 | -0.856 | 17.039 | -15.505 | -15.505 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 542 | ILE | 0 | 0.001 | 0.009 | 17.037 | -0.928 | -0.928 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 543 | VAL | 0 | -0.003 | 0.001 | 15.965 | -0.753 | -0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 544 | LEU | 0 | 0.004 | 0.000 | 12.689 | -1.343 | -1.343 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 545 | LYS | 1 | 0.909 | 0.968 | 12.658 | 18.310 | 18.310 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 546 | LYS | 1 | 0.776 | 0.887 | 13.416 | 18.145 | 18.145 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 547 | ILE | 0 | 0.040 | 0.014 | 9.306 | -1.480 | -1.480 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 548 | PHE | 0 | -0.049 | -0.025 | 8.352 | -2.952 | -2.952 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 549 | HIS | 0 | -0.112 | -0.062 | 8.605 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 550 | ASP | -1 | -0.814 | -0.893 | 9.976 | -21.738 | -21.738 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 551 | THR | 0 | -0.036 | -0.013 | 7.938 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 552 | LYS | 1 | 0.796 | 0.868 | 3.196 | 44.696 | 45.984 | 0.180 | -0.390 | -1.078 | 0.003 |
211 | A | 553 | SER | 0 | 0.034 | 0.023 | 3.007 | 6.321 | 7.258 | 0.092 | -0.333 | -0.696 | -0.001 |
212 | A | 554 | ALA | 0 | -0.022 | -0.005 | 1.889 | -36.586 | -35.092 | 10.982 | -5.851 | -6.624 | -0.061 |
213 | A | 555 | PHE | 0 | 0.011 | 0.014 | 2.888 | 9.016 | 8.274 | 0.062 | 1.554 | -0.875 | -0.002 |
214 | A | 556 | VAL | 0 | -0.010 | 0.005 | 5.575 | -1.596 | -1.596 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 557 | PHE | 0 | 0.005 | -0.006 | 6.488 | 1.115 | 1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 558 | GLN | 0 | -0.001 | -0.005 | 11.111 | -0.720 | -0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 559 | ILE | 0 | -0.022 | -0.015 | 12.411 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 560 | ASP | -1 | -0.727 | -0.826 | 16.134 | -13.818 | -13.818 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 561 | HIS | 0 | -0.032 | -0.024 | 19.896 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 562 | SER | 0 | -0.062 | -0.047 | 20.222 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 563 | ALA | 0 | 0.011 | 0.005 | 22.021 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 564 | GLU | -1 | -0.835 | -0.910 | 20.041 | -12.637 | -12.637 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 565 | VAL | 0 | 0.021 | 0.021 | 17.227 | -0.888 | -0.888 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 566 | TYR | 0 | 0.040 | -0.009 | 16.823 | -0.640 | -0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 567 | ASP | -1 | -0.886 | -0.927 | 17.194 | -13.847 | -13.847 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 568 | ILE | 0 | 0.012 | 0.017 | 13.280 | -0.908 | -0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 569 | LEU | 0 | 0.016 | 0.022 | 12.658 | -1.554 | -1.554 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 570 | LYS | 1 | 0.859 | 0.918 | 12.293 | 13.368 | 13.368 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 571 | LEU | 0 | -0.048 | -0.025 | 11.394 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 572 | SER | 0 | -0.014 | -0.022 | 8.283 | -1.323 | -1.323 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 573 | SER | 0 | 0.031 | 0.005 | 7.848 | -1.580 | -1.580 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 574 | HIS | 0 | -0.013 | 0.008 | 9.843 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 575 | LEU | 0 | 0.020 | 0.007 | 6.451 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 576 | SER | 0 | -0.055 | -0.019 | 4.691 | -3.575 | -3.526 | -0.001 | -0.002 | -0.046 | 0.000 |
235 | A | 577 | PHE | 0 | 0.009 | 0.022 | 5.614 | -0.867 | -0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 578 | ILE | 0 | 0.001 | 0.016 | 5.287 | 1.319 | 1.319 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 579 | ARG | 1 | 0.841 | 0.911 | 5.350 | 24.952 | 24.952 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 580 | ASN | 0 | 0.005 | 0.009 | 1.829 | -33.426 | -39.817 | 16.254 | -5.234 | -4.628 | -0.062 |
239 | A | 581 | PRO | 0 | 0.075 | 0.050 | 4.461 | 4.473 | 4.619 | -0.001 | -0.039 | -0.105 | 0.000 |
240 | A | 582 | LYS | 1 | 0.947 | 0.978 | 7.756 | 28.737 | 28.737 | 0.000 | 0.000 | 0.000 | 0.000 |