![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 7236K
Calculation Name: 3NWC-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3NWC
Chain ID: A
UniProt ID: Q8TZY2
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 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 | 182 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1769138.881757 |
---|---|
FMO2-HF: Nuclear repulsion | 1699700.577137 |
FMO2-HF: Total energy | -69438.304619 |
FMO2-MP2: Total energy | -69643.621826 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024079/ligand_interaction/ligand_F024079.png)
Ligand Interaction
![ligand interaction](./Kdata/F024079/ligand_interaction/ligand_interaction_F024079.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:487:MET)
Summations of interaction energy for
fragment #1(A:487:MET)
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. |
-28.977 | -18.11 | 28.223 | -13.986 | -25.102 | -0.04 |
Interaction energy analysis for fragmet #1(A:487:MET)
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 | 489 | LEU | 0 | -0.007 | 0.002 | 3.038 | -1.422 | 1.354 | 0.024 | -1.395 | -1.404 | 0.003 |
4 | A | 490 | GLU | -1 | -0.767 | -0.865 | 3.665 | -1.229 | -0.849 | 0.012 | -0.152 | -0.240 | -0.001 |
5 | A | 491 | SER | 0 | -0.108 | -0.066 | 6.150 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 492 | SER | 0 | 0.052 | -0.029 | 2.134 | 0.777 | -1.776 | 8.217 | -2.347 | -3.318 | 0.004 |
7 | A | 493 | GLU | -1 | -0.902 | -0.944 | 2.432 | -6.049 | -3.185 | 1.558 | -1.237 | -3.185 | -0.013 |
8 | A | 494 | ARG | 1 | 0.755 | 0.845 | 3.627 | 1.319 | 1.510 | 0.012 | 0.037 | -0.240 | 0.000 |
9 | A | 495 | GLU | -1 | -0.753 | -0.851 | 5.133 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 496 | LEU | 0 | 0.024 | 0.023 | 2.804 | -0.798 | 0.215 | 0.189 | -0.219 | -0.983 | 0.000 |
11 | A | 497 | ILE | 0 | 0.037 | 0.024 | 5.129 | -0.455 | -0.395 | -0.001 | -0.002 | -0.056 | 0.000 |
12 | A | 498 | ALA | 0 | -0.048 | -0.023 | 8.140 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 499 | ALA | 0 | -0.022 | -0.010 | 8.122 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 500 | GLU | -1 | -0.872 | -0.945 | 8.015 | 2.119 | 2.119 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 501 | ALA | 0 | -0.014 | -0.005 | 10.969 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 502 | GLN | 0 | -0.035 | -0.025 | 12.924 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 503 | ARG | 1 | 0.769 | 0.857 | 12.336 | -1.389 | -1.389 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 504 | GLU | -1 | -0.833 | -0.886 | 15.352 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 505 | VAL | 0 | -0.102 | -0.044 | 17.379 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 506 | ARG | 1 | 0.765 | 0.867 | 16.598 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 507 | GLY | 0 | 0.071 | 0.045 | 20.397 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 508 | ASN | 0 | -0.052 | -0.062 | 21.475 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 509 | ARG | 1 | 0.912 | 0.932 | 20.541 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 510 | ALA | 0 | -0.001 | 0.002 | 24.414 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 511 | ALA | 0 | 0.023 | 0.011 | 24.292 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 512 | GLU | -1 | -0.809 | -0.900 | 24.193 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 513 | GLU | -1 | -0.778 | -0.852 | 27.362 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 514 | LEU | 0 | -0.005 | 0.002 | 28.907 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 515 | LYS | 1 | 0.795 | 0.897 | 23.688 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 516 | ARG | 1 | 0.880 | 0.934 | 30.392 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 517 | SER | 0 | -0.039 | -0.030 | 33.504 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 518 | GLY | 0 | 0.015 | 0.015 | 35.421 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 519 | ILE | 0 | -0.092 | -0.046 | 34.421 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 520 | GLY | 0 | 0.022 | 0.015 | 33.824 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 521 | GLY | 0 | 0.015 | -0.001 | 32.961 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 522 | ILE | 0 | -0.028 | -0.021 | 28.084 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 523 | TYR | 0 | -0.059 | -0.059 | 25.801 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 524 | GLY | 0 | 0.055 | 0.032 | 23.422 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 525 | THR | 0 | -0.074 | -0.065 | 19.856 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 526 | LEU | 0 | -0.009 | -0.014 | 17.393 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 527 | ALA | 0 | 0.012 | 0.006 | 15.280 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 528 | GLU | -1 | -0.806 | -0.850 | 15.837 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 529 | LEU | 0 | -0.076 | -0.036 | 18.298 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 530 | ILE | 0 | -0.019 | -0.012 | 13.157 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 531 | LYS | 1 | 0.843 | 0.919 | 12.992 | -0.743 | -0.743 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 532 | VAL | 0 | 0.020 | 0.002 | 6.842 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 533 | LYS | 1 | 0.753 | 0.857 | 10.245 | -0.984 | -0.984 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 534 | ASP | -1 | -0.878 | -0.947 | 6.601 | 0.816 | 0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 535 | GLU | -1 | -0.892 | -0.953 | 2.234 | -7.501 | -4.718 | 2.010 | -2.451 | -2.342 | -0.023 |
50 | A | 536 | ALA | 0 | 0.017 | 0.011 | 2.851 | 5.978 | 6.962 | 3.059 | -1.184 | -2.859 | -0.014 |
51 | A | 537 | TYR | 0 | -0.006 | -0.017 | 2.782 | -3.942 | -2.649 | 1.112 | -0.814 | -1.591 | -0.013 |
52 | A | 538 | ALA | 0 | -0.002 | -0.001 | 3.195 | -2.695 | -1.447 | 1.030 | -0.688 | -1.591 | 0.000 |
53 | A | 539 | LEU | 0 | -0.007 | -0.003 | 2.336 | -6.558 | -8.123 | 9.142 | -2.962 | -4.615 | 0.024 |
54 | A | 540 | ALA | 0 | 0.027 | 0.014 | 3.638 | -2.683 | -2.856 | 0.010 | 0.447 | -0.284 | 0.003 |
55 | A | 541 | ILE | 0 | -0.010 | -0.010 | 5.492 | -1.000 | -1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 542 | GLU | -1 | -0.771 | -0.845 | 7.401 | 1.030 | 1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 543 | VAL | 0 | -0.025 | -0.011 | 7.608 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 544 | ALA | 0 | -0.019 | -0.001 | 9.473 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 545 | LEU | 0 | -0.035 | -0.009 | 11.418 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 546 | GLY | 0 | 0.089 | 0.044 | 12.811 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 547 | ASN | 0 | -0.013 | -0.026 | 14.429 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 548 | ARG | 1 | 0.828 | 0.912 | 17.040 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 549 | ALA | 0 | 0.084 | 0.049 | 14.327 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 550 | ASP | -1 | -0.820 | -0.911 | 16.437 | 0.729 | 0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 551 | ASN | 0 | -0.099 | -0.046 | 19.673 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 552 | VAL | 0 | 0.013 | 0.003 | 21.697 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 553 | VAL | 0 | 0.035 | 0.016 | 22.507 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 554 | VAL | 0 | -0.028 | -0.022 | 25.293 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 555 | GLU | -1 | -0.762 | -0.826 | 29.099 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 556 | ASP | -1 | -0.845 | -0.932 | 31.652 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 557 | GLU | -1 | -0.735 | -0.877 | 33.437 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 558 | LEU | 0 | -0.005 | 0.006 | 34.971 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 559 | VAL | 0 | -0.038 | -0.014 | 32.508 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 560 | ALA | 0 | 0.029 | 0.019 | 31.903 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 561 | GLU | -1 | -0.817 | -0.900 | 33.195 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 562 | LYS | 1 | 0.912 | 0.958 | 36.660 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 563 | ALA | 0 | 0.058 | 0.033 | 31.930 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 564 | ILE | 0 | -0.009 | -0.011 | 32.616 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 565 | LYS | 1 | 0.767 | 0.863 | 34.650 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 566 | TYR | 0 | -0.009 | -0.023 | 34.084 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 567 | LEU | 0 | -0.016 | -0.008 | 30.256 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 568 | LYS | 1 | 0.938 | 0.972 | 34.328 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 569 | GLU | -1 | -0.870 | -0.943 | 37.369 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 570 | HIS | 1 | 0.834 | 0.897 | 35.874 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 571 | LYS | 1 | 0.811 | 0.916 | 36.339 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 572 | LEU | 0 | -0.007 | 0.016 | 31.309 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 573 | GLY | 0 | 0.025 | 0.023 | 30.577 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 574 | ARG | 1 | 0.900 | 0.934 | 29.235 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 575 | LEU | 0 | 0.063 | 0.047 | 24.948 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 576 | THR | 0 | -0.052 | -0.019 | 24.421 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 577 | PHE | 0 | 0.014 | 0.006 | 25.494 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 578 | LEU | 0 | -0.003 | -0.003 | 22.003 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 579 | PRO | 0 | 0.014 | 0.001 | 26.637 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 580 | LEU | 0 | 0.032 | 0.038 | 25.644 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 581 | ASN | 0 | -0.007 | 0.000 | 29.190 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 582 | LYS | 1 | 0.780 | 0.878 | 31.187 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 583 | ILE | 0 | -0.059 | -0.012 | 25.332 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 584 | LYS | 1 | 0.913 | 0.938 | 26.547 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 585 | PRO | 0 | 0.015 | 0.005 | 23.453 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 586 | LYS | 1 | 0.847 | 0.937 | 20.140 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 587 | HIS | 0 | 0.022 | -0.008 | 21.469 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 588 | VAL | 0 | 0.009 | 0.024 | 16.709 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 589 | ASP | -1 | -0.844 | -0.883 | 19.986 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 590 | SER | 0 | -0.036 | -0.023 | 19.933 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 591 | SER | 0 | 0.002 | -0.007 | 19.483 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 592 | VAL | 0 | -0.036 | -0.018 | 15.453 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 593 | GLY | 0 | 0.058 | 0.022 | 13.486 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 594 | LEU | 0 | -0.009 | 0.015 | 9.692 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 595 | PRO | 0 | 0.004 | 0.003 | 11.932 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 596 | ALA | 0 | 0.045 | 0.013 | 10.945 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 597 | VAL | 0 | -0.030 | -0.029 | 11.955 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 598 | ASP | -1 | -0.858 | -0.924 | 14.027 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 599 | VAL | 0 | -0.009 | 0.009 | 8.571 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 600 | ILE | 0 | -0.014 | 0.014 | 10.618 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 601 | GLU | -1 | -0.827 | -0.892 | 12.982 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 602 | TYR | 0 | 0.023 | 0.000 | 16.108 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 603 | ASP | -1 | -0.839 | -0.909 | 18.880 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 604 | GLN | 0 | 0.011 | -0.007 | 22.675 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 605 | LYS | 1 | 0.838 | 0.906 | 24.503 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 606 | ILE | 0 | -0.014 | -0.022 | 20.371 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 607 | GLU | -1 | -0.795 | -0.884 | 22.319 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 608 | ASN | 0 | -0.046 | -0.028 | 22.663 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 609 | ALA | 0 | -0.016 | -0.010 | 22.695 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 610 | VAL | 0 | 0.036 | 0.025 | 17.222 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 611 | LYS | 1 | 0.926 | 0.940 | 18.508 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 612 | PHE | 0 | -0.051 | -0.010 | 20.444 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 613 | ALA | 0 | -0.049 | -0.024 | 17.294 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 614 | LEU | 0 | 0.039 | 0.017 | 12.700 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 615 | GLY | 0 | -0.008 | 0.003 | 15.963 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 616 | ASP | -1 | -0.903 | -0.976 | 18.345 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 617 | THR | 0 | -0.028 | -0.005 | 11.994 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 618 | VAL | 0 | -0.031 | -0.001 | 13.255 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 619 | ILE | 0 | 0.007 | 0.005 | 6.722 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 620 | VAL | 0 | -0.039 | -0.021 | 9.372 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 621 | ASN | 0 | 0.027 | -0.008 | 7.992 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 622 | SER | 0 | -0.026 | -0.034 | 8.864 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 623 | MET | 0 | 0.035 | 0.001 | 11.121 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 624 | GLU | -1 | -0.868 | -0.921 | 13.763 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 625 | GLU | -1 | -0.804 | -0.866 | 12.477 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 626 | ALA | 0 | 0.031 | 0.023 | 13.338 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 627 | ARG | 1 | 0.833 | 0.885 | 15.357 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 628 | PRO | 0 | -0.043 | -0.017 | 18.575 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 629 | HIS | 0 | 0.023 | -0.032 | 17.440 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 630 | ILE | 0 | 0.020 | 0.031 | 18.455 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 631 | GLY | 0 | 0.001 | 0.003 | 20.351 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 632 | LYS | 1 | 0.827 | 0.948 | 21.733 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 633 | VAL | 0 | -0.002 | -0.011 | 16.972 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 634 | ARG | 1 | 0.757 | 0.879 | 14.586 | -0.785 | -0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 635 | MET | 0 | -0.052 | -0.013 | 13.052 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 636 | VAL | 0 | -0.013 | -0.002 | 7.658 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 637 | THR | 0 | -0.037 | -0.041 | 7.671 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 638 | ILE | 0 | 0.013 | -0.002 | 2.338 | 0.078 | 0.362 | 1.005 | -0.246 | -1.043 | -0.001 |
153 | A | 639 | GLU | -1 | -0.781 | -0.850 | 2.840 | -3.030 | -1.804 | 0.845 | -0.772 | -1.299 | -0.009 |
154 | A | 640 | GLY | 0 | 0.011 | 0.014 | 4.731 | 0.337 | 0.393 | -0.001 | -0.001 | -0.052 | 0.000 |
155 | A | 641 | GLU | -1 | -0.902 | -0.934 | 6.843 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 642 | LEU | 0 | -0.017 | -0.014 | 10.120 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 643 | TYR | 0 | 0.005 | -0.014 | 12.338 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 644 | GLU | -1 | -0.792 | -0.881 | 15.714 | 0.608 | 0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 645 | ARG | 1 | 0.813 | 0.875 | 18.173 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 646 | SER | 0 | -0.043 | -0.027 | 20.498 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 647 | GLY | 0 | 0.014 | -0.001 | 21.341 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 648 | ALA | 0 | -0.062 | -0.015 | 20.737 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 649 | ILE | 0 | 0.015 | 0.000 | 16.190 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 650 | THR | 0 | -0.048 | -0.020 | 13.771 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 651 | GLY | 0 | 0.073 | 0.029 | 12.271 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 652 | GLY | 0 | -0.039 | -0.014 | 11.911 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 653 | HIS | 0 | -0.022 | 0.000 | 10.993 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 654 | PHE | 0 | 0.040 | 0.018 | 9.032 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 655 | ARG | 1 | 0.803 | 0.887 | 9.269 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 656 | ALA | 0 | 0.001 | -0.006 | 11.866 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 657 | ARG | 1 | 0.920 | 0.954 | 15.310 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 658 | GLY | 0 | 0.047 | 0.035 | 17.750 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 659 | LEU | 0 | -0.024 | -0.023 | 19.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 660 | ALA | 0 | -0.002 | 0.000 | 20.957 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 661 | VAL | 0 | 0.005 | -0.005 | 20.269 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 662 | ASP | -1 | -0.813 | -0.891 | 22.447 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 663 | THR | 0 | 0.018 | 0.015 | 22.006 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 664 | THR | 0 | -0.037 | -0.037 | 23.393 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 665 | LYS | 1 | 0.880 | 0.938 | 21.733 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 666 | LEU | 0 | 0.019 | 0.004 | 27.363 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 667 | ARG | 1 | 0.898 | 0.953 | 28.440 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 668 | LEU | 0 | 0.036 | 0.034 | 27.730 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |