FMODB ID: VR9L1
Calculation Name: 3KEY-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3KEY
Chain ID: A
UniProt ID: P38960
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 175 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1824903.321116 |
---|---|
FMO2-HF: Nuclear repulsion | 1754637.585947 |
FMO2-HF: Total energy | -70265.735168 |
FMO2-MP2: Total energy | -70471.28361 |
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:312:ARG)
Summations of interaction energy for
fragment #1(A:312: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. |
44.091 | 43.36 | 15.464 | -7.405 | -7.328 | -0.073 |
Interaction energy analysis for fragmet #1(A:312: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 | 314 | SER | 0 | 0.055 | 0.034 | 2.888 | -11.556 | -8.554 | 0.383 | -1.609 | -1.776 | -0.005 |
4 | A | 315 | ALA | 0 | 0.074 | 0.040 | 4.962 | -3.224 | -3.224 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 316 | LYS | 1 | 0.874 | 0.917 | 5.863 | 25.282 | 25.282 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 317 | SER | 0 | 0.014 | -0.002 | 6.516 | 1.557 | 1.557 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 318 | ASN | 0 | -0.074 | -0.033 | 1.920 | -33.704 | -37.731 | 15.082 | -5.756 | -5.299 | -0.068 |
8 | A | 319 | LEU | 0 | 0.058 | 0.035 | 5.131 | 2.365 | 2.425 | -0.001 | -0.005 | -0.054 | 0.000 |
9 | A | 320 | MET | 0 | -0.013 | -0.002 | 8.639 | 2.664 | 2.664 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 321 | LEU | 0 | -0.029 | -0.015 | 4.887 | 1.115 | 1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 322 | ILE | 0 | 0.004 | 0.007 | 6.784 | 2.403 | 2.403 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 323 | LEU | 0 | -0.014 | -0.018 | 9.269 | 2.348 | 2.348 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 324 | LEU | 0 | -0.025 | -0.003 | 11.568 | 1.706 | 1.706 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 325 | GLY | 0 | 0.021 | 0.016 | 11.631 | 1.327 | 1.327 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 326 | LEU | 0 | 0.009 | 0.010 | 12.820 | 1.358 | 1.358 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 327 | GLN | 0 | -0.027 | -0.009 | 15.294 | 1.331 | 1.331 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 328 | MET | 0 | -0.011 | -0.001 | 18.219 | 0.769 | 0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 329 | LYS | 1 | 0.984 | 0.986 | 19.741 | 10.797 | 10.797 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 330 | GLU | -1 | -0.850 | -0.913 | 21.068 | -12.007 | -12.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 331 | ILE | 0 | 0.007 | 0.002 | 17.081 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 332 | SER | 0 | 0.065 | 0.026 | 20.784 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 333 | ASN | 0 | 0.045 | 0.000 | 19.176 | -1.384 | -1.384 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 334 | SER | 0 | -0.003 | -0.015 | 19.496 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 335 | ASP | -1 | -0.833 | -0.880 | 20.411 | -13.193 | -13.193 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 336 | LEU | 0 | 0.001 | 0.004 | 13.702 | -0.721 | -0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 337 | TYR | 0 | -0.019 | -0.012 | 15.252 | -0.950 | -0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 338 | LYS | 1 | 0.847 | 0.911 | 16.829 | 13.008 | 13.008 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 339 | LEU | 0 | -0.005 | 0.015 | 13.424 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 340 | LYS | 1 | 1.022 | 1.000 | 12.193 | 19.590 | 19.590 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 341 | GLU | -1 | -0.908 | -0.942 | 8.054 | -30.398 | -30.398 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 342 | VAL | 0 | 0.028 | 0.010 | 8.629 | -2.906 | -2.906 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 343 | ARG | 1 | 0.871 | 0.919 | 10.471 | 17.199 | 17.199 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 344 | SER | 0 | -0.020 | -0.014 | 8.373 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 345 | VAL | 0 | -0.050 | -0.021 | 5.063 | -1.736 | -1.736 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 346 | VAL | 0 | -0.021 | -0.005 | 7.522 | 0.836 | 0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 347 | THR | 0 | 0.004 | -0.021 | 11.141 | 0.839 | 0.839 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 348 | SER | 0 | -0.032 | 0.003 | 8.049 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 349 | LEU | 0 | 0.001 | 0.006 | 9.570 | 1.197 | 1.197 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 350 | ALA | 0 | 0.040 | 0.013 | 10.927 | 1.396 | 1.396 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 351 | SER | 0 | -0.044 | -0.034 | 12.351 | 1.277 | 1.277 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 352 | PHE | 0 | 0.001 | 0.015 | 12.273 | 0.672 | 0.672 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 353 | LEU | 0 | -0.010 | -0.021 | 14.220 | 1.092 | 1.092 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 354 | PHE | 0 | 0.003 | -0.006 | 16.848 | 0.968 | 0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 355 | GLN | 0 | -0.034 | -0.026 | 15.285 | 1.108 | 1.108 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 356 | GLN | 0 | -0.051 | -0.012 | 17.057 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 357 | GLN | 0 | -0.030 | 0.000 | 19.838 | 0.753 | 0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 358 | ASN | 0 | 0.018 | 0.011 | 23.008 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 359 | VAL | 0 | 0.044 | 0.012 | 26.158 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 360 | GLY | 0 | 0.021 | 0.013 | 28.927 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 361 | VAL | 0 | -0.084 | -0.033 | 25.451 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 362 | MET | 0 | 0.017 | -0.001 | 25.794 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 363 | LYS | 1 | 0.855 | 0.930 | 22.358 | 13.432 | 13.432 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 364 | SER | 0 | 0.046 | 0.020 | 24.201 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 365 | PHE | 0 | 0.053 | 0.007 | 15.234 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 366 | ASP | -1 | -0.797 | -0.882 | 19.146 | -13.799 | -13.799 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 367 | SER | 0 | -0.012 | 0.002 | 20.369 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 368 | LEU | 0 | 0.037 | 0.015 | 17.946 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 369 | GLU | -1 | -0.804 | -0.874 | 15.077 | -19.475 | -19.475 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 370 | LYS | 1 | 0.812 | 0.892 | 16.108 | 12.558 | 12.558 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 371 | GLU | -1 | -0.821 | -0.877 | 18.376 | -14.152 | -14.152 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 372 | ALA | 0 | 0.021 | 0.000 | 13.043 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 373 | PHE | 0 | -0.020 | -0.013 | 13.658 | -1.229 | -1.229 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 374 | ARG | 1 | 0.896 | 0.921 | 14.803 | 14.473 | 14.473 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 375 | ASP | -1 | -0.802 | -0.884 | 14.906 | -16.790 | -16.790 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 376 | LEU | 0 | -0.079 | -0.030 | 9.172 | -0.559 | -0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 377 | VAL | 0 | 0.016 | 0.011 | 12.937 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 378 | ASN | 0 | 0.029 | 0.014 | 15.565 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 379 | ARG | 1 | 0.829 | 0.899 | 12.578 | 20.633 | 20.633 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 380 | LEU | 0 | -0.020 | -0.004 | 11.518 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 381 | VAL | 0 | 0.026 | 0.013 | 15.321 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 382 | SER | 0 | -0.020 | -0.012 | 18.689 | 0.714 | 0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 383 | GLN | 0 | -0.049 | -0.009 | 14.534 | -1.154 | -1.154 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 384 | GLY | 0 | 0.082 | 0.030 | 18.753 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 385 | LEU | 0 | -0.081 | -0.030 | 13.742 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 386 | ILE | 0 | -0.028 | -0.012 | 15.697 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 387 | GLY | 0 | 0.035 | 0.021 | 18.806 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 388 | LEU | 0 | -0.030 | -0.023 | 21.514 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 389 | LYS | 1 | 0.797 | 0.900 | 23.868 | 12.348 | 12.348 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 390 | ASP | -1 | -0.745 | -0.845 | 26.412 | -9.857 | -9.857 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 391 | LYS | 1 | 0.795 | 0.891 | 25.554 | 11.313 | 11.313 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 392 | THR | 0 | -0.026 | -0.026 | 28.429 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 393 | SER | 0 | -0.056 | -0.041 | 27.968 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 394 | GLU | -1 | -0.827 | -0.896 | 23.356 | -12.674 | -12.674 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 395 | THR | 0 | -0.004 | -0.003 | 23.008 | -0.811 | -0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 396 | PHE | 0 | 0.001 | -0.016 | 18.884 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 397 | ASP | -1 | -0.827 | -0.938 | 21.413 | -12.639 | -12.639 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 398 | LEU | 0 | -0.005 | -0.015 | 16.351 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 399 | LEU | 0 | 0.015 | 0.009 | 18.922 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 400 | PRO | 0 | -0.006 | 0.006 | 20.119 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 401 | LEU | 0 | 0.024 | 0.016 | 13.139 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 402 | LYS | 1 | 0.870 | 0.925 | 16.589 | 16.399 | 16.399 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 403 | ASN | 0 | 0.026 | 0.015 | 18.567 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 404 | LEU | 0 | -0.008 | -0.002 | 18.231 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 405 | PHE | 0 | 0.007 | -0.017 | 11.655 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 406 | GLU | -1 | -0.845 | -0.903 | 17.402 | -13.267 | -13.267 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 407 | TYR | 0 | -0.039 | -0.020 | 20.641 | 0.698 | 0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 408 | ALA | 0 | 0.015 | 0.001 | 17.267 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 409 | GLU | -1 | -0.842 | -0.933 | 15.327 | -19.033 | -19.033 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 410 | LYS | 1 | 0.837 | 0.913 | 18.780 | 13.365 | 13.365 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 411 | ARG | 1 | 0.890 | 0.956 | 21.202 | 12.728 | 12.728 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 412 | ILE | 0 | 0.029 | 0.003 | 15.971 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 413 | SER | 0 | 0.028 | 0.019 | 20.177 | 0.697 | 0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 414 | VAL | 0 | -0.043 | -0.027 | 22.311 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 415 | LEU | 0 | 0.014 | 0.004 | 21.336 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 416 | MET | 0 | 0.016 | 0.016 | 19.336 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 417 | LYS | 1 | 0.891 | 0.952 | 23.386 | 12.266 | 12.266 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 418 | LEU | 0 | -0.027 | -0.001 | 26.648 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 419 | GLN | 0 | -0.042 | -0.013 | 25.282 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 420 | CYS | 0 | -0.018 | -0.008 | 24.415 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 421 | TYR | 0 | 0.043 | 0.027 | 22.774 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 422 | THR | 0 | 0.001 | -0.008 | 21.652 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 423 | GLY | 0 | -0.001 | -0.002 | 22.164 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 424 | THR | 0 | -0.026 | -0.012 | 22.073 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 425 | VAL | 0 | -0.101 | -0.052 | 20.790 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 426 | GLN | 0 | 0.027 | 0.006 | 22.782 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 427 | LEU | 0 | -0.001 | -0.013 | 22.687 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 428 | SER | 0 | 0.042 | 0.006 | 24.827 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 429 | HIS | 0 | 0.013 | 0.019 | 27.133 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 430 | VAL | 0 | -0.029 | -0.012 | 22.150 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 431 | GLN | 0 | -0.050 | -0.027 | 25.469 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 432 | GLU | -1 | -0.876 | -0.931 | 27.315 | -9.518 | -9.518 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 433 | LYS | 1 | 0.893 | 0.950 | 27.808 | 10.450 | 10.450 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 434 | LEU | 0 | -0.058 | -0.041 | 22.909 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 435 | HIS | 0 | 0.020 | 0.026 | 26.857 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 436 | LEU | 0 | -0.038 | -0.011 | 22.139 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 437 | PRO | 0 | 0.038 | -0.007 | 25.667 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 438 | TYR | 0 | 0.003 | 0.006 | 24.235 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 439 | ILE | 0 | -0.055 | 0.000 | 19.465 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 440 | THR | 0 | 0.048 | 0.026 | 19.249 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 441 | THR | 0 | 0.078 | 0.032 | 19.537 | -0.729 | -0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 442 | ASN | 0 | 0.022 | 0.001 | 15.466 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 443 | GLY | 0 | -0.009 | 0.000 | 14.696 | -1.473 | -1.473 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 444 | ILE | 0 | 0.024 | 0.011 | 15.637 | -1.058 | -1.058 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 445 | VAL | 0 | 0.024 | 0.010 | 12.248 | -0.757 | -0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 446 | ASP | -1 | -0.784 | -0.873 | 10.578 | -28.607 | -28.607 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 447 | VAL | 0 | 0.017 | 0.014 | 11.344 | -1.860 | -1.860 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 448 | PHE | 0 | 0.086 | 0.031 | 13.282 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 449 | LYS | 1 | 0.865 | 0.937 | 7.974 | 25.464 | 25.464 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 450 | GLU | -1 | -0.807 | -0.898 | 6.947 | -38.647 | -38.647 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 451 | CYS | 0 | -0.022 | 0.002 | 9.890 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 452 | LEU | 0 | 0.046 | 0.039 | 12.028 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 453 | LYS | 1 | 0.819 | 0.913 | 3.884 | 46.995 | 47.229 | 0.000 | -0.035 | -0.199 | 0.000 |
143 | A | 454 | ARG | 1 | 0.770 | 0.883 | 9.582 | 25.557 | 25.557 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 455 | THR | 0 | 0.012 | -0.016 | 11.459 | 1.120 | 1.120 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 456 | LYS | 1 | 0.895 | 0.931 | 11.451 | 20.037 | 20.037 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 457 | LYS | 1 | 0.899 | 0.945 | 7.452 | 30.908 | 30.908 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 458 | GLN | 0 | -0.027 | -0.001 | 12.883 | 1.047 | 1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 459 | TYR | 0 | 0.011 | 0.015 | 16.096 | 1.084 | 1.084 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 460 | PRO | 0 | 0.013 | 0.019 | 15.916 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 461 | GLU | -1 | -0.889 | -0.952 | 17.634 | -13.737 | -13.737 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 462 | VAL | 0 | -0.026 | -0.024 | 20.308 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 463 | LEU | 0 | -0.020 | -0.013 | 15.073 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 464 | LYS | 1 | 0.859 | 0.929 | 16.451 | 12.446 | 12.446 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 465 | ASN | 0 | -0.096 | -0.065 | 13.756 | -2.115 | -2.115 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 466 | TRP | 0 | 0.023 | 0.024 | 8.596 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 467 | TRP | 0 | 0.001 | 0.001 | 12.843 | -0.800 | -0.800 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 468 | ILE | 0 | -0.057 | -0.036 | 12.658 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 469 | ASP | -1 | -0.804 | -0.871 | 15.005 | -14.882 | -14.882 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 470 | LEU | 0 | -0.047 | -0.045 | 17.073 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 471 | ASP | -1 | -0.847 | -0.909 | 20.103 | -11.180 | -11.180 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 480 | ASN | 0 | -0.004 | -0.020 | 22.638 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 481 | SER | 0 | 0.049 | 0.027 | 23.720 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 482 | GLY | 0 | 0.023 | 0.002 | 23.095 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 483 | ILE | 0 | -0.073 | -0.014 | 16.896 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 484 | LEU | 0 | 0.022 | 0.024 | 19.482 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 485 | LEU | 0 | -0.032 | -0.013 | 16.654 | -0.768 | -0.768 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 486 | HIS | 0 | 0.038 | 0.016 | 17.298 | 0.973 | 0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 487 | LEU | 0 | -0.050 | -0.039 | 16.935 | -1.136 | -1.136 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 488 | GLU | -1 | -0.768 | -0.862 | 17.939 | -13.115 | -13.115 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 489 | TYR | 0 | 0.014 | -0.017 | 18.868 | -0.694 | -0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 490 | ALA | 0 | -0.050 | -0.020 | 19.810 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 491 | ALA | 0 | 0.026 | -0.003 | 21.778 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 492 | ALA | 0 | -0.018 | 0.003 | 24.228 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 493 | TYR | 0 | -0.003 | -0.001 | 24.492 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 494 | SER | 0 | -0.064 | -0.022 | 26.301 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |