![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 94922
Calculation Name: 5HQG-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5HQG
Chain ID: A
UniProt ID: Q8NHY2
Base Structure: X-ray
Registration Date: 2023-09-19
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 328 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5282252.299511 |
---|---|
FMO2-HF: Nuclear repulsion | 5151357.098627 |
FMO2-HF: Total energy | -130895.200884 |
FMO2-MP2: Total energy | -131272.903629 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029596/ligand_interaction/ligand_F029596.png)
Ligand Interaction
![ligand interaction](./Kdata/F029596/ligand_interaction/ligand_interaction_F029596.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:391:GLU)
Summations of interaction energy for
fragment #1(A:391:GLU)
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. |
-66.334 | -62.644 | 0.155 | -1.599 | -2.247 | 0.006 |
Interaction energy analysis for fragmet #1(A:391:GLU)
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 | 393 | GLN | 0 | 0.030 | 0.013 | 3.904 | -12.428 | -10.099 | 0.036 | -1.138 | -1.228 | 0.006 |
4 | A | 394 | GLU | -1 | -0.769 | -0.872 | 2.982 | 24.080 | 24.874 | 0.119 | -0.282 | -0.631 | 0.000 |
5 | A | 395 | CYS | 0 | -0.071 | -0.025 | 4.053 | -8.066 | -7.499 | 0.000 | -0.179 | -0.388 | 0.000 |
6 | A | 396 | LEU | 0 | -0.014 | -0.013 | 5.569 | -5.425 | -5.425 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 397 | SER | 0 | -0.048 | -0.023 | 7.461 | -4.368 | -4.368 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 398 | LYS | 1 | 0.850 | 0.905 | 7.839 | -29.584 | -29.584 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 399 | PHE | 0 | -0.035 | -0.003 | 9.647 | -2.384 | -2.384 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 400 | THR | 0 | 0.020 | 0.001 | 11.581 | -1.802 | -1.802 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 401 | ARG | 1 | 0.789 | 0.900 | 13.229 | -18.709 | -18.709 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 402 | TYR | 0 | -0.092 | -0.060 | 14.897 | -0.786 | -0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 403 | ASN | 0 | -0.017 | -0.025 | 17.496 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 404 | SER | 0 | -0.017 | -0.008 | 20.523 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 405 | VAL | 0 | -0.005 | -0.001 | 22.993 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 406 | ARG | 1 | 0.848 | 0.904 | 25.480 | -10.472 | -10.472 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 407 | PRO | 0 | -0.005 | -0.012 | 28.798 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 408 | LEU | 0 | -0.039 | -0.004 | 29.013 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 409 | ALA | 0 | 0.072 | 0.041 | 32.653 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 410 | THR | 0 | -0.054 | -0.039 | 34.137 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 411 | LEU | 0 | 0.050 | 0.041 | 35.771 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 412 | SER | 0 | 0.040 | 0.016 | 38.277 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 413 | TYR | 0 | -0.056 | -0.034 | 38.474 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 414 | ALA | 0 | -0.015 | -0.022 | 40.430 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 415 | SER | 0 | -0.021 | 0.000 | 43.340 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 416 | ASP | -1 | -0.809 | -0.899 | 44.514 | 6.681 | 6.681 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 417 | LEU | 0 | -0.004 | -0.001 | 45.752 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 418 | TYR | 0 | -0.015 | -0.009 | 49.276 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 419 | ASN | 0 | -0.075 | -0.048 | 48.025 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 420 | GLY | 0 | -0.017 | 0.005 | 47.850 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 421 | SER | 0 | -0.070 | -0.045 | 42.915 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 422 | SER | 0 | 0.048 | 0.014 | 41.854 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 423 | ILE | 0 | -0.018 | -0.010 | 36.612 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 424 | VAL | 0 | 0.029 | 0.031 | 33.878 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 425 | SER | 0 | -0.072 | -0.048 | 34.389 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 426 | SER | 0 | -0.023 | -0.016 | 31.792 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 427 | ILE | 0 | 0.053 | 0.012 | 30.091 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 428 | GLU | -1 | -0.855 | -0.914 | 27.680 | 11.370 | 11.370 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 429 | PHE | 0 | 0.044 | 0.012 | 27.806 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 430 | ASP | -1 | -0.779 | -0.886 | 30.431 | 9.012 | 9.012 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 431 | ARG | 1 | 0.765 | 0.859 | 29.471 | -8.777 | -8.777 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 432 | ASP | -1 | -0.822 | -0.908 | 29.223 | 9.362 | 9.362 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 433 | CYS | 0 | -0.071 | -0.029 | 27.747 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 434 | ASP | -1 | -0.772 | -0.845 | 30.417 | 8.746 | 8.746 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 435 | TYR | 0 | -0.031 | -0.035 | 33.940 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 436 | PHE | 0 | -0.020 | -0.009 | 32.054 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 437 | ALA | 0 | 0.012 | 0.008 | 33.667 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 438 | ILE | 0 | -0.005 | -0.007 | 33.980 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 439 | ALA | 0 | 0.020 | 0.012 | 35.897 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 440 | GLY | 0 | 0.074 | 0.031 | 36.734 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 441 | VAL | 0 | -0.064 | -0.035 | 38.939 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 442 | THR | 0 | 0.031 | 0.013 | 41.826 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 443 | LYS | 1 | 0.828 | 0.925 | 43.502 | -6.548 | -6.548 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 444 | LYS | 1 | 0.827 | 0.913 | 43.264 | -6.702 | -6.702 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 445 | ILE | 0 | 0.046 | 0.027 | 38.586 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 446 | LYS | 1 | 0.857 | 0.943 | 39.711 | -7.327 | -7.327 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 447 | VAL | 0 | 0.008 | 0.003 | 38.065 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 448 | TYR | 0 | 0.019 | -0.002 | 36.849 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 449 | GLU | -1 | -0.765 | -0.858 | 36.638 | 7.967 | 7.967 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 450 | TYR | 0 | -0.030 | -0.039 | 29.662 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 451 | ASP | -1 | -0.804 | -0.909 | 33.855 | 9.033 | 9.033 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 452 | THR | 0 | -0.009 | -0.011 | 35.997 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 453 | VAL | 0 | -0.058 | -0.028 | 35.508 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 454 | ILE | 0 | -0.104 | -0.046 | 32.176 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 455 | GLN | 0 | -0.078 | -0.052 | 35.839 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 456 | ASP | -1 | -0.816 | -0.903 | 39.066 | 6.816 | 6.816 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 457 | ALA | 0 | -0.115 | -0.077 | 40.359 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 458 | VAL | 0 | -0.073 | -0.021 | 42.354 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 459 | ASP | -1 | -0.806 | -0.900 | 46.110 | 6.417 | 6.417 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 460 | ILE | 0 | -0.031 | 0.011 | 43.801 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 461 | HIS | 0 | -0.011 | 0.002 | 39.390 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 462 | TYR | 0 | -0.094 | -0.081 | 42.641 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 463 | PRO | 0 | -0.082 | -0.049 | 42.077 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 464 | GLU | -1 | -0.856 | -0.893 | 41.498 | 7.070 | 7.070 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 465 | ASN | 0 | -0.018 | -0.032 | 42.868 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 466 | GLU | -1 | -0.872 | -0.937 | 43.060 | 6.892 | 6.892 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 467 | MET | 0 | -0.022 | 0.024 | 41.114 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 468 | THR | 0 | -0.021 | -0.014 | 44.685 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 469 | CYS | 0 | -0.001 | 0.003 | 43.089 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 470 | ASN | 0 | -0.006 | -0.017 | 46.410 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 471 | SER | 0 | -0.033 | -0.032 | 45.416 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 472 | LYS | 1 | 0.926 | 0.962 | 41.636 | -7.168 | -7.168 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 473 | ILE | 0 | 0.036 | 0.028 | 38.207 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 474 | SER | 0 | -0.083 | -0.045 | 36.274 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 475 | CYS | 0 | -0.016 | -0.005 | 32.185 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 476 | ILE | 0 | 0.011 | 0.009 | 33.241 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 477 | SER | 0 | 0.005 | 0.005 | 30.832 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 478 | TRP | 0 | 0.059 | 0.033 | 32.020 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 479 | SER | 0 | -0.054 | -0.015 | 32.019 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 480 | SER | 0 | 0.026 | 0.011 | 29.259 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 481 | TYR | 0 | 0.006 | 0.007 | 31.162 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 482 | HIS | 0 | -0.031 | -0.025 | 34.216 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 483 | LYS | 1 | 0.831 | 0.902 | 34.762 | -8.587 | -8.587 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 484 | ASN | 0 | 0.009 | -0.011 | 36.647 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 485 | LEU | 0 | -0.089 | -0.017 | 37.793 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 486 | LEU | 0 | 0.021 | 0.009 | 35.778 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 487 | ALA | 0 | -0.002 | -0.002 | 35.886 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 488 | SER | 0 | 0.016 | -0.008 | 36.841 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 489 | SER | 0 | 0.012 | 0.011 | 36.770 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 490 | ASP | -1 | -0.792 | -0.910 | 39.004 | 7.162 | 7.162 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 491 | TYR | 0 | -0.005 | -0.041 | 38.496 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 492 | GLU | -1 | -0.837 | -0.873 | 43.127 | 6.472 | 6.472 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 493 | GLY | 0 | -0.024 | 0.007 | 42.772 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 494 | THR | 0 | -0.038 | -0.025 | 43.204 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 495 | VAL | 0 | -0.017 | -0.019 | 38.834 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 496 | ILE | 0 | -0.037 | -0.019 | 41.426 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 497 | LEU | 0 | -0.041 | -0.011 | 39.173 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 498 | TRP | 0 | 0.033 | 0.001 | 41.075 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 499 | ASP | -1 | -0.777 | -0.865 | 41.403 | 7.235 | 7.235 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 500 | GLY | 0 | 0.011 | -0.024 | 40.253 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 501 | PHE | 0 | -0.003 | 0.001 | 38.141 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 502 | THR | 0 | 0.001 | -0.015 | 43.781 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 503 | GLY | 0 | 0.012 | 0.014 | 45.533 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 504 | GLN | 0 | -0.024 | -0.002 | 46.685 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 505 | ARG | 1 | 0.860 | 0.942 | 45.947 | -6.406 | -6.406 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 506 | SER | 0 | -0.007 | -0.006 | 43.539 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 507 | LYS | 1 | 0.833 | 0.902 | 43.815 | -6.661 | -6.661 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 508 | VAL | 0 | 0.003 | -0.011 | 45.113 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 509 | TYR | 0 | -0.008 | 0.013 | 41.634 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 510 | GLN | 0 | -0.018 | -0.029 | 44.768 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 511 | GLU | -1 | -0.724 | -0.824 | 44.321 | 6.918 | 6.918 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 512 | HIS | 0 | -0.054 | -0.012 | 38.473 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 513 | GLU | -1 | -0.846 | -0.910 | 43.659 | 6.933 | 6.933 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 514 | LYS | 1 | 0.862 | 0.910 | 42.521 | -7.400 | -7.400 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 515 | ARG | 1 | 0.938 | 0.991 | 39.155 | -7.722 | -7.722 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 516 | CYS | 0 | -0.033 | 0.021 | 38.469 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 517 | TRP | 0 | -0.057 | -0.024 | 34.456 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 518 | SER | 0 | -0.011 | -0.011 | 31.382 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 519 | VAL | 0 | 0.055 | 0.011 | 33.231 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 520 | ASP | -1 | -0.794 | -0.866 | 28.514 | 10.907 | 10.907 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 521 | PHE | 0 | 0.061 | 0.015 | 31.659 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 522 | ASN | 0 | -0.038 | -0.030 | 30.079 | 0.627 | 0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 523 | LEU | 0 | 0.023 | 0.004 | 24.431 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 524 | MET | 0 | -0.037 | -0.005 | 25.322 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 525 | ASP | -1 | -0.798 | -0.898 | 29.421 | 8.398 | 8.398 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 526 | PRO | 0 | -0.005 | 0.013 | 33.159 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 527 | LYS | 1 | 0.852 | 0.918 | 35.834 | -7.527 | -7.527 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 528 | LEU | 0 | -0.006 | 0.004 | 34.356 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 529 | LEU | 0 | 0.002 | 0.011 | 34.038 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 530 | ALA | 0 | -0.009 | 0.001 | 32.501 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 531 | SER | 0 | 0.001 | -0.011 | 34.515 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 532 | GLY | 0 | 0.031 | 0.017 | 34.680 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 533 | SER | 0 | 0.035 | 0.018 | 35.672 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 534 | ASP | -1 | -0.773 | -0.867 | 37.794 | 8.206 | 8.206 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 535 | ASP | -1 | -0.857 | -0.928 | 39.765 | 7.623 | 7.623 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 536 | ALA | 0 | -0.020 | 0.002 | 37.816 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 537 | LYS | 1 | 0.841 | 0.936 | 37.724 | -7.206 | -7.206 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 538 | VAL | 0 | -0.022 | -0.011 | 32.216 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 539 | LYS | 1 | 0.856 | 0.917 | 35.616 | -7.435 | -7.435 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 540 | LEU | 0 | -0.008 | -0.004 | 33.543 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 541 | TRP | 0 | 0.059 | 0.011 | 37.412 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 542 | SER | 0 | 0.028 | 0.000 | 38.318 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 543 | THR | 0 | 0.048 | 0.017 | 39.067 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 544 | ASN | 0 | -0.056 | -0.016 | 41.829 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 545 | LEU | 0 | -0.004 | 0.001 | 43.723 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 546 | ASP | -1 | -0.817 | -0.899 | 45.242 | 6.516 | 6.516 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 547 | ASN | 0 | -0.025 | -0.004 | 46.198 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 548 | SER | 0 | -0.061 | -0.054 | 41.457 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 549 | VAL | 0 | -0.069 | -0.042 | 38.927 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 550 | ALA | 0 | -0.030 | -0.017 | 37.815 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 551 | SER | 0 | -0.030 | -0.021 | 38.271 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 552 | ILE | 0 | -0.047 | -0.018 | 32.330 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 553 | GLU | -1 | -0.830 | -0.916 | 36.401 | 7.629 | 7.629 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 554 | ALA | 0 | -0.016 | 0.001 | 34.324 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 555 | LYS | 1 | 0.852 | 0.899 | 32.450 | -9.565 | -9.565 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 556 | ALA | 0 | 0.002 | -0.003 | 35.204 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 557 | ASN | 0 | -0.027 | -0.028 | 36.047 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 558 | VAL | 0 | 0.002 | 0.005 | 32.014 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 559 | CYS | 0 | -0.044 | -0.013 | 31.298 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 560 | CYS | 0 | -0.035 | 0.012 | 27.980 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 561 | VAL | 0 | 0.021 | 0.005 | 29.083 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 562 | LYS | 1 | 0.816 | 0.897 | 24.107 | -11.267 | -11.267 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 563 | PHE | 0 | 0.026 | 0.009 | 26.366 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 564 | SER | 0 | 0.015 | 0.004 | 21.528 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 565 | PRO | 0 | -0.006 | -0.003 | 19.683 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 566 | SER | 0 | -0.005 | -0.018 | 19.960 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 567 | SER | 0 | 0.018 | -0.003 | 22.306 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 568 | ARG | 1 | 0.883 | 0.954 | 25.491 | -9.138 | -9.138 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 569 | TYR | 0 | 0.029 | 0.009 | 28.094 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 570 | HIS | 0 | -0.015 | 0.014 | 22.860 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 571 | LEU | 0 | 0.016 | 0.014 | 26.359 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 572 | ALA | 0 | -0.008 | -0.002 | 23.777 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 573 | PHE | 0 | -0.002 | -0.009 | 25.897 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 574 | GLY | 0 | 0.020 | 0.015 | 27.399 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 575 | CYS | 0 | -0.049 | -0.021 | 28.224 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 576 | ALA | 0 | 0.032 | -0.002 | 30.660 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 577 | ASP | -1 | -0.762 | -0.877 | 30.791 | 9.914 | 9.914 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 578 | HIS | 0 | -0.014 | 0.010 | 28.307 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 579 | CYS | 0 | -0.093 | -0.045 | 25.984 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 580 | VAL | 0 | -0.004 | 0.001 | 22.764 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 581 | HIS | 0 | -0.060 | -0.037 | 24.767 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 582 | TYR | 0 | 0.036 | 0.007 | 22.308 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 583 | TYR | 0 | 0.044 | 0.019 | 25.676 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 584 | ASP | -1 | -0.759 | -0.865 | 27.127 | 10.620 | 10.620 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 585 | LEU | 0 | 0.011 | -0.012 | 28.830 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 586 | ARG | 1 | 0.785 | 0.895 | 28.799 | -10.166 | -10.166 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 587 | ASN | 0 | -0.067 | -0.048 | 32.904 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 588 | THR | 0 | 0.051 | 0.018 | 32.852 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 589 | LYS | 1 | 0.949 | 0.983 | 34.674 | -7.788 | -7.788 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 590 | GLN | 0 | -0.033 | -0.003 | 32.414 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 591 | PRO | 0 | 0.045 | 0.029 | 28.155 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 592 | ILE | 0 | -0.048 | -0.028 | 23.892 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 593 | MET | 0 | -0.029 | -0.018 | 21.380 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 594 | VAL | 0 | -0.006 | -0.005 | 24.705 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 595 | PHE | 0 | -0.019 | 0.013 | 19.297 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 596 | LYS | 1 | 0.959 | 0.970 | 22.465 | -11.516 | -11.516 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 597 | GLY | 0 | 0.047 | -0.004 | 22.033 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 598 | HIS | 0 | -0.062 | -0.015 | 22.112 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 599 | ARG | 1 | 0.841 | 0.902 | 24.683 | -12.128 | -12.128 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 600 | LYS | 1 | 0.788 | 0.897 | 28.002 | -10.514 | -10.514 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 601 | ALA | 0 | 0.058 | 0.026 | 28.772 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 602 | VAL | 0 | -0.044 | -0.014 | 25.230 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 603 | SER | 0 | 0.022 | 0.012 | 28.001 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 604 | TYR | 0 | 0.021 | -0.005 | 25.384 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 605 | ALA | 0 | 0.029 | -0.001 | 23.031 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 606 | LYS | 1 | 0.853 | 0.935 | 21.049 | -12.225 | -12.225 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 607 | PHE | 0 | 0.002 | -0.004 | 19.192 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 608 | VAL | 0 | -0.042 | -0.014 | 13.363 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 609 | SER | 0 | -0.005 | -0.032 | 13.195 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 610 | GLY | 0 | 0.017 | 0.004 | 15.858 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 611 | GLU | -1 | -0.840 | -0.916 | 13.339 | 18.053 | 18.053 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 612 | GLU | -1 | -0.836 | -0.885 | 10.535 | 25.297 | 25.297 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 613 | ILE | 0 | 0.005 | 0.008 | 15.021 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 614 | VAL | 0 | 0.005 | 0.009 | 16.659 | 0.910 | 0.910 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 615 | SER | 0 | -0.018 | -0.021 | 18.306 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 616 | ALA | 0 | 0.018 | 0.001 | 20.920 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 617 | SER | 0 | -0.006 | -0.024 | 23.712 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 618 | THR | 0 | 0.033 | 0.052 | 26.338 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 619 | ASP | -1 | -0.778 | -0.859 | 24.359 | 12.572 | 12.572 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 620 | SER | 0 | 0.031 | -0.013 | 25.227 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 621 | GLN | 0 | -0.067 | -0.040 | 19.787 | 1.298 | 1.298 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 622 | LEU | 0 | 0.030 | 0.037 | 18.291 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 623 | LYS | 1 | 0.793 | 0.880 | 17.071 | -14.991 | -14.991 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 624 | LEU | 0 | 0.031 | 0.025 | 10.936 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 625 | TRP | 0 | -0.015 | -0.031 | 15.144 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 626 | ASN | 0 | -0.021 | -0.028 | 12.799 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 627 | VAL | 0 | 0.013 | 0.015 | 14.932 | -0.662 | -0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 628 | GLY | 0 | 0.039 | 0.032 | 16.518 | -0.884 | -0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 629 | LYS | 1 | 0.912 | 0.947 | 12.401 | -21.932 | -21.932 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 630 | PRO | 0 | 0.047 | 0.019 | 17.420 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 631 | TYR | 0 | -0.031 | -0.020 | 18.401 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 632 | CYS | 0 | -0.033 | -0.003 | 16.204 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 633 | LEU | 0 | -0.015 | -0.007 | 10.042 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 634 | ARG | 1 | 0.903 | 0.969 | 6.606 | -32.411 | -32.411 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 635 | SER | 0 | -0.013 | -0.010 | 12.731 | -2.124 | -2.124 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 636 | PHE | 0 | -0.034 | 0.007 | 12.136 | 0.963 | 0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 637 | LYS | 1 | 0.894 | 0.933 | 16.573 | -16.690 | -16.690 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 638 | GLY | 0 | 0.064 | 0.038 | 18.917 | 0.745 | 0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 639 | HIS | 0 | 0.025 | 0.044 | 21.086 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 640 | ILE | 0 | -0.011 | -0.008 | 24.126 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 641 | ASN | 0 | -0.092 | -0.075 | 26.405 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 642 | GLU | -1 | -0.799 | -0.872 | 28.244 | 10.963 | 10.963 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 643 | LYS | 1 | 0.889 | 0.943 | 30.672 | -8.536 | -8.536 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 644 | ASN | 0 | -0.029 | -0.026 | 32.281 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 645 | PHE | 0 | 0.016 | 0.003 | 30.889 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 646 | VAL | 0 | 0.003 | -0.003 | 26.777 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 647 | GLY | 0 | 0.062 | 0.050 | 27.569 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 648 | LEU | 0 | -0.041 | -0.033 | 20.335 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 649 | ALA | 0 | 0.017 | 0.014 | 22.151 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 650 | SER | 0 | -0.057 | -0.051 | 16.213 | 0.711 | 0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 651 | ASN | 0 | 0.086 | 0.048 | 16.752 | -1.327 | -1.327 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 652 | GLY | 0 | 0.051 | 0.040 | 14.408 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 653 | ASP | -1 | -0.821 | -0.924 | 8.944 | 28.349 | 28.349 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 654 | TYR | 0 | -0.064 | -0.038 | 11.714 | 1.119 | 1.119 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 655 | ILE | 0 | -0.021 | 0.000 | 14.085 | -0.811 | -0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 656 | ALA | 0 | 0.046 | 0.025 | 17.030 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 657 | CYS | 0 | -0.049 | -0.021 | 20.497 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 658 | GLY | 0 | 0.068 | 0.044 | 23.526 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 659 | SER | 0 | -0.026 | -0.032 | 26.046 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 660 | GLU | -1 | -0.767 | -0.874 | 28.184 | 9.772 | 9.772 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 661 | ASN | 0 | 0.047 | 0.020 | 27.827 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 662 | ASN | 0 | 0.018 | 0.015 | 31.808 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 663 | SER | 0 | -0.009 | 0.008 | 27.788 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 664 | LEU | 0 | 0.029 | 0.021 | 24.126 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 665 | TYR | 0 | -0.046 | -0.025 | 21.502 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 666 | LEU | 0 | 0.036 | 0.025 | 17.226 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 667 | TYR | 0 | -0.013 | -0.028 | 15.076 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 668 | TYR | 0 | 0.082 | 0.043 | 6.025 | 1.145 | 1.145 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 669 | LYS | 1 | 0.841 | 0.913 | 8.252 | -25.376 | -25.376 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 670 | GLY | 0 | 0.024 | 0.013 | 7.001 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 671 | LEU | 0 | -0.023 | -0.023 | 7.282 | 2.745 | 2.745 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 672 | SER | 0 | -0.047 | -0.039 | 9.797 | -1.394 | -1.394 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 673 | LYS | 1 | 0.937 | 0.963 | 13.062 | -20.553 | -20.553 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 674 | THR | 0 | 0.014 | 0.003 | 14.963 | 0.591 | 0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 675 | LEU | 0 | -0.029 | -0.001 | 13.726 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 676 | LEU | 0 | 0.006 | 0.008 | 16.799 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 677 | THR | 0 | -0.009 | -0.022 | 20.504 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 678 | PHE | 0 | 0.022 | 0.017 | 23.844 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 679 | LYS | 1 | 0.827 | 0.906 | 26.880 | -9.775 | -9.775 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 680 | PHE | 0 | 0.010 | 0.008 | 29.371 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 681 | ASP | -1 | -0.834 | -0.899 | 32.642 | 8.712 | 8.712 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 682 | THR | 0 | -0.051 | -0.049 | 36.195 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 683 | VAL | 0 | 0.035 | 0.032 | 39.067 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 697 | ASN | 0 | -0.026 | -0.028 | 36.620 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 698 | GLU | -1 | -0.780 | -0.835 | 36.852 | 8.067 | 8.067 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 699 | PHE | 0 | -0.065 | -0.048 | 32.372 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 700 | VAL | 0 | -0.018 | 0.017 | 28.204 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 701 | SER | 0 | -0.052 | -0.061 | 30.476 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 702 | ALA | 0 | -0.006 | 0.004 | 29.436 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 703 | VAL | 0 | 0.002 | -0.015 | 24.356 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 704 | CYS | 0 | -0.082 | -0.025 | 25.211 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 705 | TRP | 0 | 0.006 | -0.005 | 17.982 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 706 | ARG | 1 | 0.822 | 0.909 | 23.860 | -10.033 | -10.033 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 707 | ALA | 0 | -0.040 | -0.019 | 22.343 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 708 | LEU | 0 | 0.020 | -0.001 | 23.349 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 709 | PRO | 0 | -0.052 | -0.035 | 23.382 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 710 | ASP | -1 | -0.962 | -0.972 | 22.227 | 12.077 | 12.077 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 711 | GLY | 0 | 0.065 | 0.035 | 21.940 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 712 | GLU | -1 | -0.819 | -0.879 | 17.603 | 16.447 | 16.447 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 713 | SER | 0 | 0.010 | 0.006 | 19.121 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 714 | ASN | 0 | -0.042 | -0.027 | 19.310 | 0.941 | 0.941 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 715 | VAL | 0 | 0.021 | 0.009 | 21.443 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 716 | LEU | 0 | -0.020 | 0.005 | 22.018 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 717 | ILE | 0 | 0.024 | 0.024 | 25.529 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 718 | ALA | 0 | -0.012 | -0.007 | 27.414 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 719 | ALA | 0 | 0.037 | 0.016 | 29.383 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 720 | ASN | 0 | 0.003 | -0.009 | 31.904 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 721 | SER | 0 | -0.007 | -0.039 | 34.340 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 722 | GLN | 0 | 0.021 | 0.009 | 37.232 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 723 | GLY | 0 | 0.027 | 0.025 | 38.158 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 724 | THR | 0 | -0.034 | -0.007 | 36.028 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 725 | ILE | 0 | -0.011 | -0.023 | 33.443 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 726 | LYS | 1 | 0.825 | 0.902 | 31.713 | -9.022 | -9.022 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 727 | VAL | 0 | 0.040 | 0.033 | 29.834 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 728 | LEU | 0 | -0.051 | -0.030 | 26.543 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 729 | GLU | -1 | -0.784 | -0.867 | 25.541 | 11.151 | 11.151 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 730 | LEU | 0 | -0.038 | -0.022 | 19.487 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 731 | VAL | 0 | 0.033 | 0.007 | 19.905 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |