FMODB ID: PJMG9
Calculation Name: 2GRR-B-Xray13
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2GRR
Chain ID: B
UniProt ID: P46060
Base Structure: X-ray
Registration Date: 2018-03-01
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE. |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20181228 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 158 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1523937.423247 |
---|---|
FMO2-HF: Nuclear repulsion | 1463399.250868 |
FMO2-HF: Total energy | -60538.172379 |
FMO2-MP2: Total energy | -60714.42847 |
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(B:430:ACE)
Summations of interaction energy for
fragment #1(B:430:ACE)
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. |
2.923 | 3.744 | 0.009 | -0.504 | -0.324 | 0.001 |
Interaction energy analysis for fragmet #1(B:430:ACE)
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 | B | 432 | ALA | 0 | 0.011 | 0.017 | 3.873 | -0.187 | 0.276 | 0.000 | -0.303 | -0.159 | 0.001 |
4 | B | 433 | ASP | -1 | -0.762 | -0.832 | 6.747 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 434 | VAL | 0 | 0.057 | 0.008 | 10.389 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 435 | SER | 0 | 0.018 | 0.015 | 13.726 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 436 | THR | 0 | -0.056 | -0.083 | 10.193 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 437 | PHE | 0 | -0.038 | -0.023 | 11.980 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 438 | LEU | 0 | 0.030 | 0.008 | 13.149 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 439 | ALA | 0 | -0.029 | -0.003 | 15.565 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 440 | PHE | 0 | -0.064 | -0.033 | 13.825 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 441 | PRO | 0 | -0.004 | 0.010 | 13.820 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 442 | SER | 0 | -0.017 | -0.017 | 11.801 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 443 | PRO | 0 | 0.070 | 0.022 | 13.124 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 444 | GLU | -1 | -0.821 | -0.919 | 8.905 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 445 | LYS | 1 | 0.848 | 0.929 | 8.455 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 446 | LEU | 0 | 0.018 | 0.026 | 9.532 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 447 | LEU | 0 | 0.033 | 0.009 | 10.167 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 448 | ARG | 1 | 0.814 | 0.895 | 3.719 | 3.198 | 3.556 | 0.009 | -0.201 | -0.165 | 0.000 |
20 | B | 449 | LEU | 0 | -0.069 | -0.015 | 6.917 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 450 | GLY | 0 | -0.001 | 0.011 | 9.436 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 451 | PRO | 0 | 0.002 | -0.015 | 10.076 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 452 | LYS | 1 | 0.980 | 0.986 | 13.180 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 453 | SER | 0 | 0.025 | 0.019 | 12.738 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 454 | SER | 0 | 0.057 | 0.035 | 14.375 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 455 | VAL | 0 | 0.044 | 0.011 | 18.070 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 456 | LEU | 0 | -0.030 | -0.015 | 12.741 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 457 | ILE | 0 | 0.033 | 0.014 | 16.008 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 458 | ALA | 0 | 0.033 | 0.036 | 18.022 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 459 | GLN | 0 | -0.060 | -0.031 | 18.153 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 460 | GLN | 0 | -0.070 | -0.048 | 16.514 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 461 | THR | 0 | -0.019 | 0.005 | 19.822 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 462 | ASP | -1 | -0.859 | -0.915 | 22.527 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 463 | THR | 0 | -0.007 | -0.033 | 25.582 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 464 | SER | 0 | -0.079 | -0.039 | 27.942 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 465 | ASP | -1 | -0.810 | -0.912 | 29.205 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 466 | PRO | 0 | 0.007 | -0.020 | 29.615 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 467 | GLU | -1 | -0.716 | -0.817 | 29.902 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 468 | LYS | 1 | 0.903 | 0.950 | 25.506 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 469 | VAL | 0 | 0.015 | 0.018 | 25.395 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 470 | VAL | 0 | -0.005 | 0.012 | 26.186 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 471 | SER | 0 | -0.050 | -0.024 | 24.294 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 472 | ALA | 0 | 0.021 | 0.007 | 21.658 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 473 | PHE | 0 | 0.041 | 0.012 | 21.862 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 474 | LEU | 0 | 0.010 | 0.001 | 23.547 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 475 | LYS | 1 | 0.846 | 0.934 | 19.283 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 476 | VAL | 0 | 0.019 | 0.027 | 18.266 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 477 | SER | 0 | 0.004 | -0.005 | 19.602 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 478 | SER | 0 | -0.096 | -0.054 | 19.850 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 479 | VAL | 0 | -0.051 | -0.019 | 15.899 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 480 | PHE | 0 | 0.036 | 0.014 | 18.458 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 481 | LYS | 1 | 0.922 | 0.949 | 18.375 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 482 | ASP | -1 | -0.904 | -0.936 | 21.218 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 483 | GLU | -1 | -0.762 | -0.867 | 17.767 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 484 | ALA | 0 | -0.031 | -0.014 | 20.398 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 485 | THR | 0 | -0.041 | -0.046 | 15.441 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 486 | VAL | 0 | 0.006 | -0.006 | 15.326 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 487 | ARG | 1 | 0.909 | 0.971 | 17.388 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 488 | MET | 0 | -0.008 | -0.006 | 19.250 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 489 | ALA | 0 | 0.034 | 0.026 | 15.647 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 490 | VAL | 0 | -0.030 | -0.025 | 17.637 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 491 | GLN | 0 | -0.028 | -0.022 | 19.700 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 492 | ASP | -1 | -0.818 | -0.904 | 19.566 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 493 | ALA | 0 | -0.050 | -0.039 | 18.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 494 | VAL | 0 | -0.060 | -0.021 | 20.189 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 495 | ASP | -1 | -0.721 | -0.828 | 23.538 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 496 | ALA | 0 | -0.028 | -0.004 | 21.651 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 497 | LEU | 0 | -0.055 | -0.037 | 22.549 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 498 | MET | 0 | 0.006 | -0.011 | 24.235 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 499 | GLN | 0 | 0.009 | 0.028 | 27.244 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 500 | LYS | 1 | 0.852 | 0.930 | 24.120 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 501 | ALA | 0 | -0.034 | -0.023 | 28.108 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 502 | PHE | 0 | 0.002 | -0.024 | 29.806 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 503 | ASN | 0 | -0.011 | 0.001 | 31.474 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 504 | SER | 0 | -0.025 | 0.018 | 32.657 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 505 | SER | 0 | 0.020 | -0.005 | 34.442 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 506 | SER | 0 | -0.028 | -0.013 | 36.127 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 507 | PHE | 0 | 0.006 | 0.016 | 31.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 508 | ASN | 0 | 0.042 | 0.018 | 35.505 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 509 | SER | 0 | 0.093 | 0.018 | 35.519 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 510 | ASN | 0 | 0.026 | 0.017 | 36.541 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 511 | THR | 0 | -0.033 | -0.012 | 35.737 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 512 | PHE | 0 | 0.034 | 0.018 | 29.035 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 513 | LEU | 0 | 0.013 | 0.008 | 33.676 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 514 | THR | 0 | 0.006 | 0.002 | 35.692 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 515 | ARG | 1 | 0.758 | 0.826 | 33.188 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 516 | LEU | 0 | 0.024 | 0.023 | 29.673 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 517 | LEU | 0 | 0.006 | -0.009 | 32.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 518 | VAL | 0 | -0.031 | -0.003 | 34.734 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 519 | HIS | 0 | -0.075 | -0.053 | 29.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 520 | MET | 0 | -0.059 | -0.022 | 30.373 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 521 | GLY | 0 | 0.001 | -0.002 | 32.207 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 522 | LEU | 0 | -0.072 | -0.035 | 35.090 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 523 | LEU | 0 | -0.034 | -0.008 | 37.702 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 524 | LYS | 1 | 0.944 | 0.972 | 38.530 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 525 | SER | 0 | -0.008 | -0.024 | 38.223 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 526 | GLU | -1 | -0.950 | -0.969 | 40.403 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 527 | ASP | -1 | -0.796 | -0.869 | 36.094 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 528 | LYS | 1 | 0.950 | 0.976 | 35.544 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 529 | VAL | 0 | 0.043 | 0.025 | 32.760 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 530 | LYS | 1 | 0.882 | 0.932 | 26.056 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 531 | ALA | 0 | 0.027 | 0.017 | 29.700 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 532 | ILE | 0 | -0.017 | -0.001 | 26.111 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 533 | ALA | 0 | 0.012 | 0.006 | 27.477 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 534 | ASN | 0 | 0.002 | -0.005 | 25.297 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 535 | LEU | 0 | 0.068 | 0.022 | 27.098 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 536 | TYR | 0 | 0.022 | 0.006 | 24.244 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 537 | GLY | 0 | 0.036 | 0.019 | 24.170 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 538 | PRO | 0 | 0.011 | -0.004 | 25.056 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 539 | LEU | 0 | 0.019 | 0.007 | 27.159 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 540 | MET | 0 | -0.006 | 0.001 | 26.192 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 541 | ALA | 0 | -0.014 | -0.005 | 24.743 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 542 | LEU | 0 | -0.011 | -0.012 | 26.550 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 543 | ASN | 0 | 0.039 | 0.042 | 30.108 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 544 | HIS | 0 | -0.032 | -0.022 | 26.511 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 545 | MET | 0 | -0.003 | 0.004 | 27.971 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 546 | VAL | 0 | -0.064 | -0.035 | 30.048 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 547 | GLN | 0 | -0.076 | -0.038 | 32.339 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 548 | GLN | 0 | -0.056 | -0.016 | 29.155 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 549 | ASP | -1 | -0.891 | -0.950 | 32.563 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 550 | TYR | 0 | -0.104 | -0.080 | 27.798 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 551 | PHE | 0 | -0.018 | 0.000 | 33.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 552 | PRO | 0 | 0.012 | 0.006 | 34.537 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 553 | LYS | 1 | 1.065 | 1.016 | 37.828 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 554 | ALA | 0 | -0.021 | 0.000 | 40.159 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 555 | LEU | 0 | -0.008 | -0.014 | 35.992 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 556 | ALA | 0 | 0.043 | 0.030 | 38.897 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 557 | PRO | 0 | 0.007 | 0.003 | 39.890 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 558 | LEU | 0 | 0.003 | 0.007 | 40.582 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 559 | LEU | 0 | 0.032 | 0.004 | 34.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 560 | LEU | 0 | 0.023 | 0.018 | 38.536 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 561 | ALA | 0 | 0.002 | 0.000 | 40.738 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 562 | PHE | 0 | -0.050 | -0.041 | 39.058 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 563 | VAL | 0 | 0.030 | 0.030 | 35.893 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 564 | THR | 0 | -0.033 | -0.018 | 38.609 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 565 | LYS | 1 | 0.937 | 0.986 | 42.002 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 566 | PRO | 0 | -0.014 | -0.015 | 41.480 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 567 | ASN | 0 | 0.032 | 0.003 | 37.166 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 568 | SER | 0 | 0.080 | 0.041 | 38.548 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 569 | ALA | 0 | 0.031 | 0.023 | 33.486 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 570 | LEU | 0 | -0.010 | -0.014 | 34.155 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 571 | GLU | -1 | -0.957 | -0.985 | 35.929 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 572 | SER | 0 | -0.044 | -0.010 | 33.698 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 573 | CYS | 0 | -0.087 | -0.027 | 31.296 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 574 | SER | 0 | 0.048 | 0.021 | 33.187 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 575 | PHE | 0 | 0.045 | 0.031 | 30.759 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 576 | ALA | 0 | 0.057 | 0.017 | 30.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 577 | ARG | 1 | 0.861 | 0.947 | 32.313 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 578 | HIS | 0 | 0.021 | -0.004 | 35.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 579 | SER | 0 | -0.032 | -0.019 | 33.369 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 580 | LEU | 0 | 0.008 | 0.019 | 32.989 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 581 | LEU | 0 | -0.035 | -0.019 | 35.029 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 582 | GLN | 0 | 0.011 | -0.003 | 38.258 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 583 | THR | 0 | -0.085 | -0.068 | 34.564 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 584 | LEU | 0 | -0.001 | -0.010 | 36.970 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 585 | TYR | 0 | -0.081 | -0.033 | 39.201 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 586 | LYS | 1 | 0.883 | 0.941 | 37.336 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 587 | VAL | -1 | -0.947 | -0.937 | 38.170 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |