![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 94N82
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 | 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 | 182 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1763295.664554 |
---|---|
FMO2-HF: Nuclear repulsion | 1693859.01761 |
FMO2-HF: Total energy | -69436.646944 |
FMO2-MP2: Total energy | -69641.913761 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024081/ligand_interaction/ligand_F024081.png)
Ligand Interaction
![ligand interaction](./Kdata/F024081/ligand_interaction/ligand_interaction_F024081.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. |
-25.642 | -16.14 | 28.136 | -12.891 | -24.745 | -0.018 |
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 | -0.013 | 0.002 | 3.432 | 0.000 | 1.508 | 0.001 | -0.611 | -0.898 | 0.001 |
4 | A | 490 | GLU | -1 | -0.762 | -0.883 | 3.458 | -2.772 | -2.368 | 0.028 | -0.192 | -0.239 | -0.001 |
5 | A | 491 | SER | 0 | -0.074 | -0.052 | 5.454 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 492 | SER | 0 | 0.018 | -0.038 | 2.250 | 0.370 | -1.117 | 6.596 | -2.051 | -3.059 | 0.002 |
7 | A | 493 | GLU | -1 | -0.888 | -0.931 | 2.227 | -13.282 | -8.944 | 3.666 | -2.982 | -5.022 | -0.025 |
8 | A | 494 | ARG | 1 | 0.773 | 0.866 | 3.355 | 2.683 | 2.753 | 0.034 | 0.190 | -0.295 | 0.000 |
9 | A | 495 | GLU | -1 | -0.756 | -0.857 | 4.961 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 496 | LEU | 0 | 0.048 | 0.032 | 2.914 | -0.528 | 0.488 | 0.150 | -0.212 | -0.954 | 0.000 |
11 | A | 497 | ILE | 0 | 0.025 | 0.021 | 5.104 | 0.100 | 0.166 | -0.001 | -0.002 | -0.062 | 0.000 |
12 | A | 498 | ALA | 0 | -0.054 | -0.028 | 8.044 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 499 | ALA | 0 | 0.000 | -0.007 | 8.145 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 500 | GLU | -1 | -0.905 | -0.955 | 7.794 | 1.233 | 1.233 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 501 | ALA | 0 | -0.010 | -0.005 | 10.862 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 502 | GLN | 0 | -0.075 | -0.055 | 12.970 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 503 | ARG | 1 | 0.820 | 0.898 | 12.027 | -0.956 | -0.956 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 504 | GLU | -1 | -0.970 | -0.969 | 15.231 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 505 | VAL | 0 | -0.091 | -0.039 | 17.218 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 506 | ARG | 1 | 0.851 | 0.937 | 16.397 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 507 | GLY | 0 | 0.088 | 0.051 | 20.172 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 508 | ASN | 0 | -0.015 | -0.022 | 21.457 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 509 | ARG | 1 | 1.001 | 1.002 | 21.554 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 510 | ALA | 0 | -0.005 | -0.013 | 24.620 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 511 | ALA | 0 | -0.001 | -0.002 | 24.247 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 512 | GLU | -1 | -0.887 | -0.948 | 23.849 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 513 | GLU | -1 | -0.888 | -0.957 | 27.015 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 514 | LEU | 0 | 0.013 | 0.011 | 28.914 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 515 | LYS | 1 | 0.943 | 1.010 | 26.688 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 516 | ARG | 1 | 0.907 | 0.947 | 30.880 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 517 | SER | 0 | -0.010 | -0.019 | 33.814 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 518 | GLY | 0 | -0.023 | -0.007 | 35.537 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 519 | ILE | 0 | -0.077 | -0.036 | 34.747 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 520 | GLY | 0 | 0.012 | 0.013 | 34.288 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 521 | GLY | 0 | 0.042 | 0.009 | 32.889 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 522 | ILE | 0 | -0.020 | -0.014 | 28.135 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 523 | TYR | 0 | -0.055 | -0.038 | 25.978 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 524 | GLY | 0 | 0.055 | 0.043 | 23.801 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 525 | THR | 0 | -0.030 | -0.020 | 19.939 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 526 | LEU | 0 | -0.003 | -0.013 | 17.485 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 527 | ALA | 0 | 0.006 | 0.004 | 15.322 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 528 | GLU | -1 | -0.912 | -0.944 | 15.749 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 529 | LEU | 0 | -0.091 | -0.046 | 18.344 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 530 | ILE | 0 | -0.034 | -0.006 | 13.183 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 531 | LYS | 1 | 0.962 | 0.994 | 13.184 | -1.022 | -1.022 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 532 | VAL | 0 | 0.031 | 0.004 | 6.854 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 533 | LYS | 1 | 0.823 | 0.911 | 10.297 | -1.072 | -1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 534 | ASP | -1 | -0.866 | -0.937 | 6.918 | 2.843 | 2.843 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 535 | GLU | -1 | -0.925 | -0.956 | 2.689 | 1.292 | 2.070 | 1.368 | -0.797 | -1.349 | 0.006 |
50 | A | 536 | ALA | 0 | 0.017 | 0.012 | 3.025 | 4.599 | 6.261 | 1.738 | -1.004 | -2.395 | -0.011 |
51 | A | 537 | TYR | 0 | -0.020 | -0.030 | 2.850 | -3.922 | -2.672 | 1.476 | -1.049 | -1.677 | -0.015 |
52 | A | 538 | ALA | 0 | 0.005 | 0.003 | 3.160 | -3.081 | -1.800 | 0.761 | -0.626 | -1.415 | 0.000 |
53 | A | 539 | LEU | 0 | 0.022 | 0.009 | 2.415 | -5.787 | -8.376 | 10.896 | -3.400 | -4.907 | 0.029 |
54 | A | 540 | ALA | 0 | 0.016 | 0.009 | 3.648 | -2.487 | -2.973 | 0.006 | 0.773 | -0.293 | 0.004 |
55 | A | 541 | ILE | 0 | -0.012 | -0.012 | 5.511 | -0.922 | -0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 542 | GLU | -1 | -0.802 | -0.880 | 7.224 | 0.694 | 0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 543 | VAL | 0 | -0.019 | -0.009 | 7.284 | -0.595 | -0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 544 | ALA | 0 | -0.048 | -0.022 | 9.432 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 545 | LEU | 0 | -0.009 | -0.010 | 11.439 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 546 | GLY | 0 | 0.071 | 0.044 | 12.764 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 547 | ASN | 0 | 0.012 | -0.023 | 14.430 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 548 | ARG | 1 | 0.805 | 0.912 | 17.203 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 549 | ALA | 0 | 0.061 | 0.043 | 14.680 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 550 | ASP | -1 | -0.842 | -0.926 | 16.699 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 551 | ASN | 0 | -0.110 | -0.058 | 19.949 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 552 | VAL | 0 | 0.032 | 0.015 | 21.931 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 553 | VAL | 0 | 0.025 | 0.014 | 22.741 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 554 | VAL | 0 | -0.053 | -0.037 | 25.529 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 555 | GLU | -1 | -0.884 | -0.953 | 29.311 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 556 | ASP | -1 | -0.824 | -0.923 | 31.956 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 557 | GLU | -1 | -0.847 | -0.961 | 33.613 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 558 | LEU | 0 | 0.001 | 0.014 | 34.961 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 559 | VAL | 0 | -0.029 | -0.009 | 32.604 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 560 | ALA | 0 | 0.001 | 0.006 | 32.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 561 | GLU | -1 | -0.945 | -0.973 | 33.349 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 562 | LYS | 1 | 0.910 | 0.951 | 36.674 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 563 | ALA | 0 | 0.046 | 0.021 | 32.326 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 564 | ILE | 0 | 0.000 | -0.004 | 32.704 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 565 | LYS | 1 | 0.909 | 0.950 | 34.934 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 566 | TYR | 0 | -0.010 | 0.007 | 34.190 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 567 | LEU | 0 | 0.005 | -0.006 | 30.648 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 568 | LYS | 1 | 0.903 | 0.954 | 34.547 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 569 | GLU | -1 | -0.962 | -0.970 | 37.480 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 570 | HIS | 1 | 0.884 | 0.941 | 36.191 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 571 | LYS | 1 | 0.923 | 0.972 | 36.215 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 572 | LEU | 0 | 0.029 | 0.027 | 31.335 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 573 | GLY | 0 | 0.019 | 0.024 | 30.299 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 574 | ARG | 1 | 0.917 | 0.941 | 28.977 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 575 | LEU | 0 | 0.072 | 0.036 | 25.360 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 576 | THR | 0 | -0.038 | -0.009 | 24.556 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 577 | PHE | 0 | 0.018 | 0.004 | 25.639 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 578 | LEU | 0 | -0.020 | -0.014 | 22.193 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 579 | PRO | 0 | 0.012 | 0.014 | 26.816 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 580 | LEU | 0 | 0.053 | 0.034 | 26.103 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 581 | ASN | 0 | 0.010 | 0.010 | 29.456 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 582 | LYS | 1 | 0.864 | 0.932 | 31.402 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 583 | ILE | 0 | -0.077 | -0.025 | 25.199 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 584 | LYS | 1 | 0.976 | 0.973 | 27.354 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 585 | PRO | 0 | -0.006 | 0.004 | 23.805 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 586 | LYS | 1 | 0.843 | 0.946 | 20.397 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 587 | HIS | 0 | 0.020 | -0.006 | 21.496 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 588 | VAL | 0 | 0.014 | 0.017 | 17.125 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 589 | ASP | -1 | -0.947 | -0.971 | 20.361 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 590 | SER | 0 | -0.034 | -0.024 | 19.677 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 591 | SER | 0 | 0.002 | -0.007 | 19.490 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 592 | VAL | 0 | -0.024 | -0.009 | 15.269 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 593 | GLY | 0 | 0.065 | 0.022 | 13.683 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 594 | LEU | 0 | -0.005 | 0.015 | 9.715 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 595 | PRO | 0 | 0.008 | 0.007 | 12.151 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 596 | ALA | 0 | 0.069 | 0.028 | 11.227 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 597 | VAL | 0 | -0.052 | -0.042 | 12.155 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 598 | ASP | -1 | -0.886 | -0.941 | 13.912 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 599 | VAL | 0 | -0.047 | -0.021 | 8.770 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 600 | ILE | 0 | -0.027 | 0.001 | 11.012 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 601 | GLU | -1 | -0.957 | -0.982 | 13.311 | 0.758 | 0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 602 | TYR | 0 | 0.011 | -0.011 | 16.470 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 603 | ASP | -1 | -0.856 | -0.924 | 19.141 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 604 | GLN | 0 | 0.064 | 0.028 | 22.905 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 605 | LYS | 1 | 0.907 | 0.964 | 24.865 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 606 | ILE | 0 | -0.030 | -0.021 | 20.633 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 607 | GLU | -1 | -0.865 | -0.938 | 22.552 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 608 | ASN | 0 | -0.043 | -0.025 | 22.879 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 609 | ALA | 0 | -0.011 | -0.010 | 22.920 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 610 | VAL | 0 | 0.041 | 0.023 | 17.410 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 611 | LYS | 1 | 0.995 | 0.993 | 18.638 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 612 | PHE | 0 | -0.038 | -0.010 | 20.511 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 613 | ALA | 0 | -0.059 | -0.029 | 17.388 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 614 | LEU | 0 | 0.038 | 0.009 | 12.786 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 615 | GLY | 0 | -0.021 | -0.002 | 15.932 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 616 | ASP | -1 | -0.917 | -0.977 | 18.358 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 617 | THR | 0 | -0.009 | 0.005 | 11.949 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 618 | VAL | 0 | -0.037 | 0.001 | 13.210 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 619 | ILE | 0 | 0.000 | 0.006 | 6.933 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 620 | VAL | 0 | -0.004 | -0.009 | 9.386 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 621 | ASN | 0 | 0.050 | 0.008 | 8.098 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 622 | SER | 0 | 0.013 | 0.011 | 8.370 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 623 | MET | 0 | 0.055 | 0.026 | 10.579 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 624 | GLU | -1 | -0.940 | -0.978 | 13.298 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 625 | GLU | -1 | -0.944 | -0.975 | 13.405 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 626 | ALA | 0 | 0.038 | 0.021 | 13.490 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 627 | ARG | 1 | 0.879 | 0.932 | 15.586 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 628 | PRO | 0 | -0.019 | -0.015 | 18.635 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 629 | HIS | 0 | 0.031 | -0.002 | 17.687 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 630 | ILE | 0 | 0.006 | 0.022 | 18.331 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 631 | GLY | 0 | 0.009 | 0.009 | 20.264 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 632 | LYS | 1 | 0.869 | 0.945 | 21.538 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 633 | VAL | 0 | -0.016 | -0.012 | 16.843 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 634 | ARG | 1 | 0.829 | 0.926 | 14.286 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 635 | MET | 0 | -0.038 | -0.003 | 12.807 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 636 | VAL | 0 | -0.006 | 0.005 | 7.432 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 637 | THR | 0 | -0.034 | -0.046 | 7.853 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 638 | ILE | 0 | 0.003 | -0.004 | 2.304 | 0.083 | 0.469 | 0.776 | -0.218 | -0.945 | 0.000 |
153 | A | 639 | GLU | -1 | -0.803 | -0.876 | 2.758 | -5.287 | -4.030 | 0.642 | -0.708 | -1.191 | -0.008 |
154 | A | 640 | GLY | 0 | -0.025 | 0.005 | 4.748 | 0.245 | 0.293 | -0.001 | -0.002 | -0.044 | 0.000 |
155 | A | 641 | GLU | -1 | -0.884 | -0.919 | 6.705 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 642 | LEU | 0 | -0.024 | -0.018 | 10.048 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 643 | TYR | 0 | -0.002 | -0.005 | 12.523 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 644 | GLU | -1 | -0.913 | -0.967 | 15.504 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 645 | ARG | 1 | 0.917 | 0.952 | 17.960 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 646 | SER | 0 | -0.039 | -0.023 | 20.386 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 647 | GLY | 0 | 0.036 | 0.013 | 21.050 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 648 | ALA | 0 | -0.068 | -0.012 | 20.150 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 649 | ILE | 0 | 0.003 | -0.002 | 16.201 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 650 | THR | 0 | -0.018 | -0.003 | 13.706 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 651 | GLY | 0 | 0.048 | 0.010 | 12.460 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 652 | GLY | 0 | -0.045 | -0.016 | 12.153 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 653 | HIS | 0 | -0.042 | -0.015 | 10.651 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 654 | PHE | 0 | 0.030 | 0.008 | 8.517 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 655 | ARG | 1 | 0.817 | 0.910 | 9.157 | 0.847 | 0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 656 | ALA | 0 | -0.012 | -0.011 | 11.680 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 657 | ARG | 1 | 0.918 | 0.955 | 15.222 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 658 | GLY | 0 | 0.031 | 0.020 | 17.767 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 659 | LEU | 0 | -0.019 | -0.022 | 19.125 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 660 | ALA | 0 | 0.011 | 0.008 | 20.681 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 661 | VAL | 0 | 0.005 | -0.005 | 19.739 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 662 | ASP | -1 | -0.936 | -0.957 | 22.022 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 663 | THR | 0 | 0.001 | -0.007 | 21.630 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 664 | THR | 0 | -0.002 | 0.000 | 23.216 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 665 | LYS | 1 | 0.988 | 0.984 | 22.283 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 666 | LEU | 0 | 0.031 | 0.013 | 26.910 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 667 | ARG | 1 | 0.920 | 0.971 | 28.307 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 668 | LEU | 0 | 0.002 | 0.013 | 27.970 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |