FMODB ID: 766LK
Calculation Name: 2IO2-C-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2IO2
Chain ID: C
UniProt ID: P46060
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 | OptH |
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 | 156 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1222577.32266 |
---|---|
FMO2-HF: Nuclear repulsion | 1162838.15111 |
FMO2-HF: Total energy | -59739.17155 |
FMO2-MP2: Total energy | -59914.037516 |
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(C:432:ALA)
Summations of interaction energy for
fragment #1(C:432:ALA)
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. |
-4.938 | -1.384 | 0.292 | -1.679 | -2.168 | 0.008 |
Interaction energy analysis for fragmet #1(C:432:ALA)
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 | C | 434 | VAL | 0 | 0.027 | 0.014 | 3.322 | -3.257 | -0.699 | 0.154 | -1.309 | -1.403 | 0.008 |
4 | C | 435 | SER | 0 | -0.025 | -0.018 | 2.882 | -2.439 | -1.908 | 0.140 | -0.210 | -0.462 | 0.000 |
5 | C | 436 | THR | 0 | 0.029 | 0.014 | 4.103 | -0.249 | 0.126 | -0.001 | -0.158 | -0.216 | 0.000 |
6 | C | 437 | PHE | 0 | 0.005 | -0.022 | 5.962 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 438 | LEU | 0 | -0.028 | -0.019 | 7.842 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 439 | ALA | 0 | -0.048 | -0.006 | 8.393 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 440 | PHE | 0 | -0.016 | -0.021 | 10.175 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 441 | PRO | 0 | -0.001 | 0.017 | 12.509 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 442 | SER | 0 | -0.008 | -0.029 | 13.521 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 443 | PRO | 0 | 0.059 | 0.012 | 15.043 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 444 | GLU | -1 | -0.881 | -0.954 | 15.617 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 445 | LYS | 1 | 0.877 | 0.968 | 9.399 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 446 | LEU | 0 | 0.024 | 0.015 | 11.123 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 447 | LEU | 0 | 0.045 | 0.014 | 12.836 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 448 | ARG | 1 | 0.863 | 0.956 | 11.093 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 449 | LEU | 0 | -0.001 | 0.016 | 7.378 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 450 | GLY | 0 | -0.023 | -0.010 | 10.441 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 451 | PRO | 0 | 0.038 | -0.001 | 13.491 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 452 | LYS | 1 | 0.956 | 0.983 | 10.548 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 453 | SER | 0 | 0.038 | 0.007 | 9.886 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 454 | SER | 0 | 0.039 | 0.025 | 10.956 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 455 | VAL | 0 | 0.060 | 0.004 | 13.108 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 456 | LEU | 0 | -0.034 | 0.008 | 6.137 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 457 | ILE | 0 | -0.004 | -0.014 | 8.643 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 458 | ALA | 0 | -0.002 | 0.017 | 9.907 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 459 | GLN | 0 | -0.011 | -0.012 | 10.218 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 460 | GLN | 0 | -0.070 | -0.019 | 4.748 | 1.061 | 1.151 | -0.001 | -0.002 | -0.087 | 0.000 |
30 | C | 461 | THR | 0 | -0.006 | -0.011 | 8.720 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 462 | ASP | -1 | -0.889 | -0.935 | 11.923 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 463 | THR | 0 | -0.003 | -0.014 | 14.488 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 464 | SER | 0 | -0.028 | -0.024 | 17.979 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 465 | ASP | -1 | -0.793 | -0.897 | 19.221 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 466 | PRO | 0 | -0.040 | -0.042 | 19.701 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 467 | GLU | -1 | -0.844 | -0.933 | 20.028 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 468 | LYS | 1 | 0.919 | 0.962 | 12.421 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 469 | VAL | 0 | 0.045 | 0.033 | 15.819 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 470 | VAL | 0 | 0.015 | 0.028 | 17.845 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 471 | SER | 0 | -0.051 | -0.030 | 15.818 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 472 | ALA | 0 | -0.021 | -0.005 | 13.981 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 473 | PHE | 0 | 0.011 | -0.016 | 15.098 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 474 | LEU | 0 | -0.020 | -0.007 | 18.229 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 475 | LYS | 1 | 0.948 | 0.989 | 12.236 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 476 | VAL | 0 | 0.027 | 0.041 | 13.732 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 477 | SER | 0 | 0.041 | -0.005 | 15.880 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 478 | SER | 0 | -0.166 | -0.087 | 17.040 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 479 | VAL | 0 | -0.002 | 0.007 | 15.616 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 480 | PHE | 0 | -0.043 | -0.014 | 18.957 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 481 | LYS | 1 | 0.982 | 0.967 | 22.128 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 482 | ASP | -1 | -0.937 | -0.957 | 24.689 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 483 | GLU | -1 | -0.810 | -0.899 | 24.621 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 484 | ALA | 0 | 0.006 | 0.013 | 24.308 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 485 | THR | 0 | 0.011 | -0.016 | 20.311 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 486 | VAL | 0 | -0.020 | -0.030 | 19.391 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 487 | ARG | 1 | 0.885 | 0.950 | 20.529 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 488 | MET | 0 | 0.029 | 0.012 | 20.905 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 489 | ALA | 0 | -0.001 | 0.017 | 17.045 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 490 | VAL | 0 | 0.000 | -0.001 | 17.820 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 491 | GLN | 0 | -0.017 | 0.001 | 18.839 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 492 | ASP | -1 | -0.767 | -0.879 | 19.095 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 493 | ALA | 0 | -0.112 | -0.058 | 15.133 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 494 | VAL | 0 | -0.051 | -0.039 | 16.671 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 495 | ASP | -1 | -0.885 | -0.947 | 18.720 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 496 | ALA | 0 | -0.043 | -0.008 | 15.712 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 497 | LEU | 0 | -0.034 | -0.043 | 14.756 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 498 | MET | 0 | -0.002 | -0.012 | 16.854 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 499 | GLN | 0 | -0.022 | 0.014 | 20.360 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 500 | LYS | 1 | 0.842 | 0.931 | 13.300 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 501 | ALA | 0 | -0.041 | -0.009 | 19.084 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 502 | PHE | 0 | -0.002 | -0.006 | 20.332 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 503 | ASN | 0 | -0.048 | -0.014 | 22.451 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 504 | SER | 0 | -0.010 | -0.027 | 21.576 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 505 | SER | 0 | 0.031 | 0.019 | 23.735 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 506 | SER | 0 | -0.078 | -0.021 | 22.256 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 507 | PHE | 0 | 0.055 | 0.040 | 21.479 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 508 | ASN | 0 | 0.086 | 0.063 | 24.442 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 509 | SER | 0 | 0.043 | 0.000 | 26.448 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 510 | ASN | 0 | 0.023 | 0.012 | 27.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 511 | THR | 0 | 0.003 | -0.001 | 25.747 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 512 | PHE | 0 | 0.089 | 0.042 | 21.437 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 513 | LEU | 0 | 0.030 | 0.021 | 25.325 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 514 | THR | 0 | -0.031 | -0.050 | 27.900 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 515 | ARG | 1 | 0.902 | 0.947 | 24.720 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 516 | LEU | 0 | -0.002 | 0.020 | 23.284 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 517 | LEU | 0 | -0.021 | -0.014 | 25.740 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 518 | VAL | 0 | -0.053 | -0.025 | 28.360 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 519 | HIS | 0 | 0.022 | 0.026 | 22.495 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 520 | MET | 0 | -0.087 | -0.030 | 26.205 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 521 | GLY | 0 | 0.020 | 0.008 | 28.029 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 522 | LEU | 0 | -0.075 | -0.038 | 30.922 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 523 | LEU | 0 | -0.020 | -0.009 | 32.157 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 524 | LYS | 1 | 0.931 | 0.967 | 32.831 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 525 | SER | 0 | 0.000 | -0.006 | 33.916 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 526 | GLU | -1 | -0.865 | -0.948 | 34.737 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 527 | ASP | -1 | -0.910 | -0.933 | 38.481 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 528 | LYS | 1 | 0.963 | 0.960 | 38.455 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 529 | VAL | 0 | 0.019 | 0.013 | 42.936 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 530 | LYS | 1 | 0.954 | 0.987 | 45.077 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 531 | ALA | 0 | 0.024 | 0.002 | 43.592 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 532 | ILE | 0 | -0.001 | -0.003 | 45.746 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 533 | ALA | 0 | -0.013 | -0.018 | 48.240 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 534 | ASN | 0 | -0.060 | -0.029 | 48.150 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 535 | LEU | 0 | 0.053 | 0.028 | 47.276 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 536 | TYR | 0 | 0.016 | 0.020 | 51.271 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 537 | GLY | 0 | 0.021 | 0.026 | 54.290 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 538 | PRO | 0 | 0.017 | -0.013 | 52.886 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 539 | LEU | 0 | -0.001 | 0.008 | 52.052 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 540 | MET | 0 | -0.025 | 0.006 | 55.024 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 541 | ALA | 0 | -0.007 | -0.021 | 58.200 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 542 | LEU | 0 | -0.019 | -0.017 | 54.047 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 543 | ASN | 0 | -0.007 | -0.002 | 56.597 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 544 | HIS | 0 | 0.101 | 0.039 | 59.082 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 545 | MET | 0 | -0.058 | -0.019 | 58.569 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 546 | VAL | 0 | -0.059 | -0.030 | 58.148 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 547 | GLN | 0 | -0.077 | -0.050 | 61.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 548 | GLN | 0 | 0.013 | 0.029 | 64.539 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 549 | ASP | -1 | -0.888 | -0.959 | 66.811 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 550 | TYR | 0 | -0.075 | -0.031 | 64.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 551 | PHE | 0 | -0.006 | 0.014 | 59.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 552 | PRO | 0 | 0.040 | 0.010 | 62.690 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 553 | LYS | 1 | 1.042 | 1.006 | 63.195 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 554 | ALA | 0 | 0.005 | 0.002 | 62.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 555 | LEU | 0 | -0.017 | -0.008 | 57.849 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 556 | ALA | 0 | 0.029 | 0.033 | 57.962 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 557 | PRO | 0 | -0.015 | -0.002 | 57.112 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 558 | LEU | 0 | 0.027 | 0.017 | 53.691 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 559 | LEU | 0 | 0.037 | 0.011 | 53.054 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 560 | LEU | 0 | 0.025 | 0.014 | 52.443 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 561 | ALA | 0 | -0.013 | -0.003 | 51.598 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 562 | PHE | 0 | -0.067 | -0.050 | 47.681 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 563 | VAL | 0 | -0.015 | 0.000 | 47.682 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 564 | THR | 0 | -0.035 | -0.022 | 47.649 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 565 | LYS | 1 | 0.910 | 0.960 | 44.527 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 566 | PRO | 0 | 0.076 | 0.024 | 39.870 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 567 | ASN | 0 | -0.062 | -0.038 | 38.067 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 568 | SER | 0 | 0.013 | 0.003 | 40.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 569 | ALA | 0 | -0.024 | 0.019 | 42.607 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 570 | LEU | 0 | -0.041 | -0.026 | 36.883 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 571 | GLU | -1 | -0.896 | -0.937 | 38.672 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 572 | SER | 0 | 0.026 | 0.005 | 33.199 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 573 | SER | 0 | 0.058 | 0.019 | 33.351 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 574 | SER | 0 | -0.036 | -0.028 | 34.410 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 575 | PHE | 0 | 0.020 | 0.029 | 33.520 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 576 | ALA | 0 | 0.004 | 0.005 | 31.794 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 577 | ARG | 1 | 0.975 | 0.971 | 33.495 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 578 | HIS | 0 | 0.008 | 0.000 | 35.667 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 579 | SER | 0 | 0.033 | 0.031 | 33.722 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 580 | LEU | 0 | 0.006 | -0.007 | 31.618 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 581 | LEU | 0 | 0.001 | 0.005 | 34.319 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 582 | GLN | 0 | -0.001 | 0.002 | 37.499 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 583 | THR | 0 | -0.009 | -0.007 | 33.038 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 584 | LEU | 0 | 0.011 | 0.019 | 33.820 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 585 | TYR | 0 | -0.102 | -0.049 | 36.876 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 586 | LYS | 1 | 0.901 | 0.923 | 38.009 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 587 | VAL | 0 | -0.007 | 0.027 | 39.055 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |