![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 7297K
Calculation Name: 5LPH-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5LPH
Chain ID: A
UniProt ID: O60308
Base Structure: X-ray
Registration Date: 2023-09-20
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 | OptHSide |
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 | 260 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3273414.383557 |
---|---|
FMO2-HF: Nuclear repulsion | 3171114.654493 |
FMO2-HF: Total energy | -102299.729065 |
FMO2-MP2: Total energy | -102597.339103 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030474/ligand_interaction/ligand_F030474.png)
Ligand Interaction
![ligand interaction](./Kdata/F030474/ligand_interaction/ligand_interaction_F030474.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:414:LEU)
Summations of interaction energy for
fragment #1(A:414:LEU)
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. |
-5.49 | -2.05 | 1.253 | -1.843 | -2.851 | -0.007 |
Interaction energy analysis for fragmet #1(A:414:LEU)
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 | 416 | GLU | -1 | -0.914 | -0.943 | 3.752 | -2.946 | -1.336 | 0.000 | -0.739 | -0.872 | 0.002 |
4 | A | 417 | PRO | 0 | -0.013 | -0.020 | 6.398 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 418 | GLU | -1 | -0.813 | -0.874 | 8.534 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 419 | PRO | 0 | 0.047 | 0.019 | 11.389 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 420 | LEU | 0 | 0.003 | 0.002 | 14.729 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 421 | THR | 0 | -0.004 | -0.011 | 17.377 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 422 | GLU | -1 | -0.734 | -0.853 | 20.167 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 423 | LYS | 1 | 0.930 | 0.953 | 23.682 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 424 | ALA | 0 | -0.005 | -0.008 | 20.093 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 425 | LEU | 0 | 0.042 | 0.038 | 20.883 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 426 | ARG | 1 | 0.856 | 0.899 | 22.812 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 427 | GLU | -1 | -0.935 | -0.938 | 23.260 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 428 | ALA | 0 | -0.016 | -0.022 | 21.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 429 | SER | 0 | 0.022 | 0.017 | 23.244 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 430 | SER | 0 | -0.002 | 0.005 | 25.213 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 431 | ALA | 0 | -0.002 | -0.021 | 21.674 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 432 | ILE | 0 | 0.014 | 0.010 | 19.880 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 433 | ASP | -1 | -0.888 | -0.929 | 21.695 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 434 | VAL | 0 | -0.077 | -0.027 | 23.876 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 435 | LEU | 0 | -0.105 | -0.084 | 18.852 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 436 | GLY | 0 | 0.040 | 0.038 | 18.448 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 437 | GLU | -1 | -0.911 | -0.975 | 16.499 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 438 | THR | 0 | 0.009 | 0.004 | 11.305 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 439 | LEU | 0 | 0.042 | 0.029 | 12.741 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 440 | VAL | 0 | -0.014 | -0.014 | 14.072 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 441 | ALA | 0 | 0.022 | 0.004 | 13.111 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 442 | GLU | -1 | -0.889 | -0.946 | 8.667 | -0.703 | -0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 443 | ALA | 0 | -0.026 | -0.012 | 11.118 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 444 | TYR | 0 | -0.136 | -0.116 | 13.926 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 445 | CYS | 0 | -0.086 | 0.010 | 9.896 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 446 | LYS | 1 | 0.901 | 0.910 | 11.456 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 447 | THR | 0 | 0.000 | 0.011 | 5.372 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 448 | TRP | 0 | 0.002 | -0.009 | 8.855 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 449 | SER | 0 | 0.049 | 0.018 | 5.206 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 450 | TYR | 0 | 0.013 | -0.021 | 2.610 | -1.937 | -0.107 | 1.253 | -1.104 | -1.979 | -0.009 |
38 | A | 451 | ARG | 1 | 0.756 | 0.856 | 7.636 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 452 | GLU | -1 | -0.958 | -1.004 | 10.402 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 453 | ASP | -1 | -0.888 | -0.945 | 7.899 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 454 | ALA | 0 | 0.070 | 0.046 | 9.920 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 455 | LEU | 0 | -0.069 | -0.038 | 12.219 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 456 | LEU | 0 | -0.018 | -0.021 | 12.127 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 457 | ALA | 0 | 0.047 | 0.028 | 12.151 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 458 | LEU | 0 | -0.007 | -0.007 | 14.187 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 459 | SER | 0 | -0.029 | -0.027 | 17.273 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 460 | LYS | 1 | 0.852 | 0.916 | 15.251 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 461 | LYS | 1 | 0.980 | 1.009 | 18.179 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 462 | LEU | 0 | -0.017 | -0.017 | 19.862 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 463 | MET | 0 | -0.013 | -0.020 | 22.419 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 464 | GLU | -1 | -0.884 | -0.928 | 19.459 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 465 | MET | 0 | -0.027 | 0.021 | 23.769 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 466 | PRO | 0 | 0.037 | 0.018 | 26.209 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 467 | VAL | 0 | 0.012 | -0.014 | 29.435 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 468 | GLY | 0 | -0.014 | 0.005 | 32.796 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 469 | THR | 0 | -0.037 | -0.021 | 29.114 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 470 | PRO | 0 | 0.060 | 0.037 | 32.080 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 471 | LYS | 1 | 0.952 | 0.960 | 32.715 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 472 | GLU | -1 | -0.798 | -0.885 | 33.243 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 473 | ASP | -1 | -0.812 | -0.897 | 29.113 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 474 | LEU | 0 | -0.028 | -0.005 | 28.581 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 475 | LYS | 1 | 0.825 | 0.895 | 28.958 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 476 | ASN | 0 | 0.015 | 0.010 | 28.291 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 477 | THR | 0 | 0.027 | -0.001 | 23.465 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 478 | LEU | 0 | -0.031 | 0.009 | 24.637 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 479 | ARG | 1 | 0.880 | 0.918 | 26.294 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 480 | ALA | 0 | 0.039 | 0.035 | 23.111 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 481 | SER | 0 | 0.025 | -0.013 | 21.564 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 482 | VAL | 0 | -0.045 | -0.024 | 22.325 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 483 | PHE | 0 | -0.048 | -0.012 | 21.682 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 484 | LEU | 0 | 0.038 | 0.015 | 17.478 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 485 | VAL | 0 | 0.009 | 0.003 | 20.195 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 486 | ARG | 1 | 0.871 | 0.922 | 21.794 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 487 | ARG | 1 | 0.874 | 0.953 | 18.356 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 488 | ALA | 0 | 0.048 | 0.031 | 18.107 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 489 | ILE | 0 | 0.017 | 0.016 | 19.534 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 490 | LYS | 1 | 0.890 | 0.937 | 22.390 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 491 | ASP | -1 | -0.778 | -0.844 | 16.314 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 492 | ILE | 0 | 0.020 | 0.002 | 16.391 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 493 | VAL | 0 | -0.006 | 0.010 | 13.541 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 494 | THR | 0 | 0.002 | -0.012 | 16.746 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 495 | SER | 0 | 0.021 | 0.007 | 13.756 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 496 | VAL | 0 | 0.040 | 0.041 | 13.110 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 497 | PHE | 0 | 0.006 | 0.003 | 15.708 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 498 | GLN | 0 | -0.003 | -0.007 | 18.587 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 499 | ALA | 0 | 0.035 | 0.027 | 15.816 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 500 | SER | 0 | -0.042 | -0.030 | 17.831 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 501 | LEU | 0 | 0.004 | 0.003 | 19.947 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 502 | LYS | 1 | 0.966 | 0.987 | 18.657 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 503 | LEU | 0 | -0.011 | 0.002 | 18.544 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 504 | LEU | 0 | -0.009 | -0.002 | 21.558 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 505 | LYS | 1 | 0.829 | 0.889 | 24.825 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 506 | MET | 0 | -0.045 | 0.015 | 22.063 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 507 | ILE | 0 | 0.015 | -0.009 | 23.238 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 508 | ILE | 0 | -0.013 | -0.020 | 26.854 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 509 | THR | 0 | -0.011 | -0.005 | 29.401 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 510 | GLN | 0 | -0.033 | -0.021 | 26.306 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 511 | TYR | 0 | -0.013 | -0.019 | 26.267 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 512 | ILE | 0 | 0.007 | 0.003 | 28.928 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 513 | PRO | 0 | 0.001 | 0.006 | 31.828 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 514 | LYS | 1 | 0.824 | 0.933 | 27.543 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 515 | HIS | 0 | 0.002 | 0.005 | 28.258 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 516 | LYS | 1 | 0.912 | 0.963 | 33.752 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 517 | LEU | 0 | 0.001 | 0.002 | 31.881 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 518 | SER | 0 | -0.015 | -0.015 | 35.970 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 519 | LYS | 1 | 1.015 | 0.978 | 36.811 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 520 | LEU | 0 | 0.058 | 0.034 | 37.922 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 521 | GLU | -1 | -0.814 | -0.882 | 32.881 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 522 | THR | 0 | 0.009 | 0.007 | 32.984 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 523 | ALA | 0 | 0.037 | 0.014 | 33.785 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 524 | HIS | 0 | 0.047 | 0.038 | 29.231 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 525 | CYS | 0 | -0.047 | -0.031 | 29.436 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 526 | VAL | 0 | 0.027 | 0.031 | 30.166 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 527 | GLU | -1 | -0.907 | -0.958 | 32.581 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 528 | ARG | 1 | 0.895 | 0.953 | 29.172 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 529 | THR | 0 | 0.011 | -0.008 | 26.550 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 530 | ILE | 0 | 0.031 | 0.029 | 28.963 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 531 | PRO | 0 | 0.024 | 0.013 | 31.607 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 532 | VAL | 0 | -0.037 | -0.019 | 26.299 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 533 | LEU | 0 | 0.027 | 0.025 | 26.517 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 534 | LEU | 0 | 0.040 | 0.014 | 28.961 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 535 | THR | 0 | -0.072 | -0.030 | 29.217 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 536 | ARG | 1 | 0.815 | 0.902 | 21.974 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 537 | THR | 0 | -0.044 | -0.029 | 28.589 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 538 | GLY | 0 | -0.001 | -0.001 | 31.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 539 | ASP | -1 | -0.813 | -0.890 | 25.877 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 540 | SER | 0 | 0.061 | 0.024 | 28.204 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 541 | SER | 0 | -0.034 | -0.008 | 25.227 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 542 | ALA | 0 | 0.048 | 0.009 | 28.015 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 543 | ARG | 1 | 0.999 | 0.994 | 24.325 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 544 | LEU | 0 | -0.012 | 0.011 | 23.038 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 545 | ARG | 1 | 0.894 | 0.947 | 26.450 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 546 | VAL | 0 | 0.013 | 0.009 | 30.047 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 547 | THR | 0 | -0.024 | -0.011 | 24.322 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 548 | ALA | 0 | 0.011 | 0.005 | 27.722 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 549 | ALA | 0 | -0.002 | -0.005 | 28.700 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 550 | ASN | 0 | 0.011 | -0.010 | 30.322 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 551 | PHE | 0 | 0.029 | 0.012 | 26.327 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 552 | ILE | 0 | -0.003 | 0.002 | 30.030 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 553 | GLN | 0 | 0.028 | 0.017 | 32.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 554 | GLU | -1 | -0.807 | -0.888 | 29.845 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 555 | MET | 0 | -0.030 | -0.014 | 30.372 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 556 | ALA | 0 | -0.046 | -0.026 | 33.373 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 557 | LEU | 0 | -0.007 | -0.003 | 36.586 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 558 | PHE | 0 | -0.007 | 0.015 | 30.494 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 559 | LYS | 1 | 0.989 | 0.994 | 36.402 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 560 | GLU | -1 | -0.896 | -0.955 | 36.100 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 561 | VAL | 0 | 0.000 | -0.011 | 34.038 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 562 | LYS | 1 | 0.962 | 0.991 | 37.440 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 563 | SER | 0 | -0.076 | -0.053 | 40.495 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 564 | LEU | 0 | -0.053 | -0.024 | 37.608 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 565 | GLN | 0 | -0.013 | 0.005 | 41.662 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 566 | ILE | 0 | 0.005 | 0.007 | 37.241 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 567 | ILE | 0 | -0.002 | -0.014 | 34.583 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 568 | PRO | 0 | 0.029 | 0.007 | 38.533 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 569 | SER | 0 | 0.054 | 0.027 | 41.746 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 570 | TYR | 0 | -0.049 | -0.032 | 36.774 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 571 | LEU | 0 | -0.031 | -0.012 | 37.528 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 572 | VAL | 0 | 0.012 | 0.032 | 40.823 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 573 | GLN | 0 | -0.011 | 0.009 | 40.025 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 574 | PRO | 0 | 0.013 | -0.005 | 43.195 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 575 | LEU | 0 | -0.008 | 0.012 | 41.525 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 576 | LYS | 1 | 0.992 | 0.993 | 40.307 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 577 | ALA | 0 | 0.092 | 0.062 | 43.113 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 578 | ASN | 0 | -0.002 | -0.007 | 39.535 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 579 | SER | 0 | -0.026 | -0.014 | 38.996 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 580 | SER | 0 | 0.038 | 0.012 | 34.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 581 | VAL | 0 | 0.087 | 0.029 | 38.047 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 582 | HIS | 0 | 0.010 | 0.005 | 33.169 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 583 | LEU | 0 | 0.005 | 0.006 | 34.005 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 584 | ALA | 0 | 0.018 | 0.016 | 36.301 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 585 | MET | 0 | 0.043 | 0.023 | 39.361 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 586 | SER | 0 | -0.061 | -0.035 | 34.525 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 587 | GLN | 0 | -0.061 | -0.032 | 37.279 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 588 | MET | 0 | 0.006 | 0.011 | 39.082 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 589 | GLY | 0 | -0.010 | -0.001 | 39.865 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 590 | LEU | 0 | -0.048 | -0.037 | 34.830 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 591 | LEU | 0 | 0.011 | 0.023 | 39.281 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 592 | ALA | 0 | 0.013 | 0.004 | 42.628 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 593 | ARG | 1 | 0.834 | 0.903 | 36.032 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 594 | LEU | 0 | 0.041 | 0.019 | 37.810 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 595 | LEU | 0 | -0.017 | 0.002 | 42.208 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 596 | LYS | 1 | 0.857 | 0.913 | 45.593 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 597 | ASP | -1 | -0.861 | -0.911 | 41.080 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 598 | LEU | 0 | -0.108 | -0.069 | 41.239 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 599 | GLY | 0 | 0.047 | 0.039 | 45.452 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 600 | THR | 0 | -0.027 | -0.003 | 48.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 601 | GLY | 0 | 0.043 | 0.025 | 50.841 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 602 | SER | 0 | -0.016 | -0.017 | 48.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 603 | SER | 0 | -0.039 | -0.030 | 45.422 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 604 | GLY | 0 | 0.077 | 0.037 | 44.531 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 605 | PHE | 0 | -0.056 | -0.016 | 42.546 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 606 | THR | 0 | 0.020 | -0.010 | 47.675 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 607 | ILE | 0 | 0.045 | 0.015 | 51.278 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 608 | ASP | -1 | -0.848 | -0.891 | 53.398 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 609 | ASN | 0 | 0.022 | -0.007 | 47.863 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 610 | VAL | 0 | 0.036 | 0.012 | 47.969 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 611 | MET | 0 | 0.016 | 0.038 | 49.787 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 612 | LYS | 1 | 0.979 | 1.004 | 50.516 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 613 | PHE | 0 | -0.064 | -0.038 | 43.827 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 614 | SER | 0 | -0.025 | -0.037 | 48.939 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 615 | VAL | 0 | 0.036 | 0.009 | 50.414 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 616 | SER | 0 | -0.059 | -0.022 | 49.480 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 617 | ALA | 0 | -0.030 | -0.012 | 47.615 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 618 | LEU | 0 | -0.037 | -0.018 | 49.111 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 619 | GLU | -1 | -0.902 | -0.938 | 51.714 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 620 | HIS | 0 | -0.030 | -0.011 | 43.150 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 621 | ARG | 1 | 0.907 | 0.939 | 41.194 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 622 | VAL | 0 | -0.046 | -0.018 | 43.169 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 623 | TYR | 0 | -0.025 | -0.037 | 46.583 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 624 | GLU | -1 | -0.842 | -0.934 | 43.069 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 625 | VAL | 0 | -0.028 | -0.023 | 43.562 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 626 | ARG | 1 | 0.867 | 0.935 | 46.180 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 627 | GLU | -1 | -0.851 | -0.908 | 49.127 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 628 | THR | 0 | -0.035 | -0.039 | 44.924 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 629 | ALA | 0 | 0.010 | 0.009 | 48.191 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 630 | VAL | 0 | 0.011 | 0.013 | 50.052 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 631 | ARG | 1 | 0.917 | 0.957 | 45.831 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 632 | ILE | 0 | -0.004 | 0.005 | 46.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 633 | ILE | 0 | 0.022 | 0.013 | 50.725 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 634 | LEU | 0 | -0.003 | 0.002 | 54.182 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 635 | ASP | -1 | -0.844 | -0.907 | 50.638 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 636 | MET | 0 | -0.033 | -0.008 | 52.309 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 637 | TYR | 0 | -0.068 | -0.058 | 54.743 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 638 | ARG | 1 | 0.896 | 0.934 | 54.263 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 639 | GLN | 0 | -0.099 | -0.030 | 53.555 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 640 | HIS | 0 | 0.014 | -0.014 | 53.480 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 641 | GLN | 0 | -0.016 | 0.004 | 58.812 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 642 | ALA | 0 | 0.060 | 0.027 | 61.793 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 643 | SER | 0 | 0.014 | 0.001 | 59.844 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 644 | ILE | 0 | 0.016 | -0.002 | 56.920 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 645 | LEU | 0 | -0.018 | -0.015 | 59.503 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 646 | GLU | -1 | -0.954 | -0.958 | 60.840 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 647 | TYR | 0 | -0.077 | -0.061 | 56.055 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 648 | LEU | 0 | -0.074 | -0.031 | 57.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 649 | PRO | 0 | 0.009 | 0.000 | 60.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 650 | PRO | 0 | 0.033 | 0.026 | 63.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 651 | ASP | -1 | -0.803 | -0.882 | 66.679 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 652 | ASP | -1 | -0.791 | -0.900 | 67.643 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 653 | SER | 0 | -0.004 | -0.032 | 68.332 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 654 | ASN | 0 | -0.037 | -0.022 | 69.253 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 655 | THR | 0 | 0.013 | 0.013 | 63.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 656 | ARG | 1 | 0.806 | 0.869 | 64.200 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 657 | ARG | 1 | 0.915 | 0.977 | 64.864 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 658 | ASN | 0 | 0.002 | 0.012 | 58.105 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 659 | ILE | 0 | 0.063 | 0.009 | 58.887 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 660 | LEU | 0 | -0.007 | 0.001 | 54.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 661 | TYR | 0 | 0.074 | 0.022 | 57.212 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 662 | LYS | 1 | 0.852 | 0.927 | 60.396 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 663 | THR | 0 | -0.037 | -0.024 | 57.058 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 664 | ILE | 0 | -0.020 | -0.003 | 56.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 665 | PHE | 0 | 0.042 | 0.022 | 59.540 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 666 | GLU | -1 | -0.888 | -0.922 | 62.710 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 667 | GLY | 0 | -0.036 | -0.019 | 60.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 668 | PHE | 0 | 0.009 | -0.027 | 58.562 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 669 | ALA | 0 | 0.006 | 0.003 | 62.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 670 | LYS | 1 | 0.888 | 0.952 | 60.921 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 671 | ILE | 0 | -0.076 | -0.033 | 58.979 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 672 | ASP | -1 | -0.826 | -0.859 | 62.948 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 673 | GLY | 0 | -0.028 | -0.014 | 66.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |