![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: MV6NZ
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 | 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 | 182 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1765218.147939 |
---|---|
FMO2-HF: Nuclear repulsion | 1695780.219917 |
FMO2-HF: Total energy | -69437.928021 |
FMO2-MP2: Total energy | -69643.259259 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024080/ligand_interaction/ligand_F024080.png)
Ligand Interaction
![ligand interaction](./Kdata/F024080/ligand_interaction/ligand_interaction_F024080.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. |
-23.767 | -14.771 | 25.918 | -11.729 | -23.188 | -0.016 |
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 | -0.004 | -0.002 | 3.275 | -0.930 | 1.290 | 0.008 | -1.057 | -1.171 | 0.003 |
4 | A | 490 | GLU | -1 | -0.757 | -0.860 | 3.308 | -1.860 | -1.277 | 0.053 | -0.273 | -0.364 | -0.002 |
5 | A | 491 | SER | 0 | -0.065 | -0.042 | 5.443 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 492 | SER | 0 | 0.039 | -0.023 | 2.188 | 0.258 | -1.362 | 6.650 | -1.991 | -3.040 | 0.004 |
7 | A | 493 | GLU | -1 | -0.879 | -0.928 | 1.943 | -6.056 | -4.233 | 4.144 | -1.859 | -4.108 | -0.012 |
8 | A | 494 | ARG | 1 | 0.756 | 0.844 | 3.494 | 1.325 | 1.472 | 0.023 | 0.110 | -0.280 | 0.000 |
9 | A | 495 | GLU | -1 | -0.745 | -0.841 | 4.912 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 496 | LEU | 0 | 0.046 | 0.030 | 3.019 | -0.805 | 0.154 | 0.105 | -0.207 | -0.858 | 0.000 |
11 | A | 497 | ILE | 0 | 0.036 | 0.024 | 5.280 | -0.505 | -0.451 | -0.001 | -0.002 | -0.052 | 0.000 |
12 | A | 498 | ALA | 0 | -0.059 | -0.027 | 8.205 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 499 | ALA | 0 | -0.013 | -0.013 | 8.283 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 500 | GLU | -1 | -0.893 | -0.951 | 8.212 | 2.241 | 2.241 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 501 | ALA | 0 | -0.020 | -0.011 | 11.066 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 502 | GLN | 0 | -0.050 | -0.027 | 13.144 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 503 | ARG | 1 | 0.754 | 0.834 | 12.331 | -1.458 | -1.458 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 504 | GLU | -1 | -0.889 | -0.924 | 15.455 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 505 | VAL | 0 | -0.086 | -0.035 | 17.356 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 506 | ARG | 1 | 0.829 | 0.917 | 16.609 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 507 | GLY | 0 | 0.074 | 0.041 | 20.398 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 508 | ASN | 0 | -0.023 | -0.026 | 21.694 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 509 | ARG | 1 | 0.923 | 0.951 | 20.789 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 510 | ALA | 0 | 0.007 | -0.002 | 24.718 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 511 | ALA | 0 | 0.002 | -0.002 | 24.361 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 512 | GLU | -1 | -0.806 | -0.905 | 24.393 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 513 | GLU | -1 | -0.797 | -0.879 | 27.152 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 514 | LEU | 0 | 0.024 | 0.012 | 29.229 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 515 | LYS | 1 | 0.771 | 0.907 | 24.185 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 516 | ARG | 1 | 0.894 | 0.941 | 31.042 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 517 | SER | 0 | -0.014 | -0.017 | 34.001 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 518 | GLY | 0 | -0.020 | -0.007 | 35.702 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 519 | ILE | 0 | -0.082 | -0.037 | 34.970 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 520 | GLY | 0 | 0.020 | 0.017 | 34.464 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 521 | GLY | 0 | 0.025 | 0.000 | 32.995 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 522 | ILE | 0 | -0.024 | -0.021 | 28.377 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 523 | TYR | 0 | -0.040 | -0.052 | 25.959 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 524 | GLY | 0 | 0.040 | 0.033 | 23.986 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 525 | THR | 0 | -0.058 | -0.064 | 20.204 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 526 | LEU | 0 | -0.006 | -0.015 | 17.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 527 | ALA | 0 | 0.018 | 0.013 | 15.495 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 528 | GLU | -1 | -0.814 | -0.855 | 15.934 | 0.561 | 0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 529 | LEU | 0 | -0.083 | -0.043 | 18.415 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 530 | ILE | 0 | -0.041 | -0.008 | 13.339 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 531 | LYS | 1 | 0.854 | 0.927 | 13.311 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 532 | VAL | 0 | 0.030 | 0.002 | 6.946 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 533 | LYS | 1 | 0.747 | 0.856 | 10.398 | -0.901 | -0.901 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 534 | ASP | -1 | -0.868 | -0.945 | 6.847 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 535 | GLU | -1 | -0.920 | -0.956 | 2.061 | -1.466 | -1.188 | 1.727 | -0.714 | -1.291 | -0.001 |
50 | A | 536 | ALA | 0 | 0.022 | 0.017 | 3.019 | 4.690 | 6.519 | 1.593 | -1.058 | -2.364 | -0.011 |
51 | A | 537 | TYR | 0 | -0.024 | -0.033 | 2.738 | -3.022 | -1.737 | 1.448 | -1.060 | -1.672 | -0.015 |
52 | A | 538 | ALA | 0 | -0.002 | 0.002 | 3.354 | -2.680 | -1.450 | 0.562 | -0.565 | -1.227 | 0.000 |
53 | A | 539 | LEU | 0 | 0.030 | 0.014 | 2.456 | -5.784 | -7.126 | 8.511 | -2.682 | -4.486 | 0.022 |
54 | A | 540 | ALA | 0 | 0.011 | 0.009 | 3.749 | -2.807 | -3.065 | 0.009 | 0.493 | -0.245 | 0.003 |
55 | A | 541 | ILE | 0 | -0.005 | -0.010 | 5.614 | -0.944 | -0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 542 | GLU | -1 | -0.774 | -0.840 | 7.330 | 1.161 | 1.161 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 543 | VAL | 0 | -0.024 | -0.014 | 7.463 | -0.693 | -0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 544 | ALA | 0 | -0.031 | -0.012 | 9.555 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 545 | LEU | 0 | -0.026 | -0.005 | 11.553 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 546 | GLY | 0 | 0.073 | 0.040 | 12.854 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 547 | ASN | 0 | 0.000 | -0.028 | 14.500 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 548 | ARG | 1 | 0.839 | 0.926 | 17.347 | -0.632 | -0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 549 | ALA | 0 | 0.059 | 0.045 | 14.716 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 550 | ASP | -1 | -0.811 | -0.915 | 16.799 | 0.753 | 0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 551 | ASN | 0 | -0.116 | -0.058 | 20.043 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 552 | VAL | 0 | 0.028 | 0.014 | 22.035 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 553 | VAL | 0 | 0.027 | 0.016 | 22.828 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 554 | VAL | 0 | -0.040 | -0.030 | 25.639 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 555 | GLU | -1 | -0.763 | -0.847 | 29.421 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 556 | ASP | -1 | -0.844 | -0.931 | 32.068 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 557 | GLU | -1 | -0.742 | -0.880 | 33.723 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 558 | LEU | 0 | -0.010 | 0.003 | 35.070 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 559 | VAL | 0 | -0.030 | -0.011 | 32.890 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 560 | ALA | 0 | 0.020 | 0.017 | 32.139 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 561 | GLU | -1 | -0.843 | -0.916 | 33.455 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 562 | LYS | 1 | 0.901 | 0.950 | 36.777 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 563 | ALA | 0 | 0.050 | 0.025 | 32.455 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 564 | ILE | 0 | -0.006 | -0.007 | 32.761 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 565 | LYS | 1 | 0.815 | 0.893 | 35.030 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 566 | TYR | 0 | -0.008 | -0.014 | 34.247 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 567 | LEU | 0 | -0.009 | -0.007 | 30.597 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 568 | LYS | 1 | 0.914 | 0.963 | 34.657 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 569 | GLU | -1 | -0.893 | -0.955 | 37.597 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 570 | HIS | 1 | 0.838 | 0.916 | 36.231 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 571 | LYS | 1 | 0.821 | 0.924 | 36.299 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 572 | LEU | 0 | 0.015 | 0.023 | 31.476 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 573 | GLY | 0 | 0.025 | 0.025 | 30.521 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 574 | ARG | 1 | 0.916 | 0.940 | 29.170 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 575 | LEU | 0 | 0.067 | 0.036 | 25.348 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 576 | THR | 0 | -0.045 | -0.011 | 24.641 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 577 | PHE | 0 | 0.020 | 0.006 | 25.740 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 578 | LEU | 0 | -0.006 | -0.005 | 22.306 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 579 | PRO | 0 | 0.000 | 0.011 | 26.925 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 580 | LEU | 0 | 0.048 | 0.034 | 26.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 581 | ASN | 0 | -0.009 | -0.012 | 29.570 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 582 | LYS | 1 | 0.774 | 0.870 | 31.477 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 583 | ILE | 0 | -0.079 | -0.030 | 25.367 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 584 | LYS | 1 | 0.964 | 0.974 | 27.426 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 585 | PRO | 0 | 0.008 | 0.007 | 23.864 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 586 | LYS | 1 | 0.831 | 0.930 | 20.460 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 587 | HIS | 0 | 0.024 | -0.004 | 21.549 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 588 | VAL | 0 | 0.021 | 0.023 | 17.131 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 589 | ASP | -1 | -0.853 | -0.887 | 20.379 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 590 | SER | 0 | -0.040 | -0.029 | 19.602 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 591 | SER | 0 | 0.021 | 0.000 | 19.473 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 592 | VAL | 0 | -0.048 | -0.021 | 15.448 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 593 | GLY | 0 | 0.058 | 0.021 | 13.654 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 594 | LEU | 0 | -0.004 | 0.017 | 9.843 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 595 | PRO | 0 | 0.015 | 0.012 | 12.135 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 596 | ALA | 0 | 0.061 | 0.024 | 11.217 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 597 | VAL | 0 | -0.031 | -0.029 | 12.168 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 598 | ASP | -1 | -0.860 | -0.930 | 13.997 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 599 | VAL | 0 | -0.025 | 0.001 | 8.738 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 600 | ILE | 0 | -0.010 | 0.010 | 11.111 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 601 | GLU | -1 | -0.846 | -0.901 | 13.417 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 602 | TYR | 0 | 0.035 | 0.000 | 16.573 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 603 | ASP | -1 | -0.831 | -0.909 | 19.249 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 604 | GLN | 0 | 0.014 | -0.005 | 23.013 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 605 | LYS | 1 | 0.839 | 0.913 | 24.974 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 606 | ILE | 0 | -0.028 | -0.020 | 20.802 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 607 | GLU | -1 | -0.781 | -0.885 | 22.662 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 608 | ASN | 0 | -0.050 | -0.026 | 22.922 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 609 | ALA | 0 | -0.016 | -0.013 | 23.147 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 610 | VAL | 0 | 0.038 | 0.020 | 17.474 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 611 | LYS | 1 | 0.913 | 0.942 | 18.698 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 612 | PHE | 0 | -0.043 | -0.011 | 20.571 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 613 | ALA | 0 | -0.064 | -0.026 | 17.508 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 614 | LEU | 0 | 0.045 | 0.015 | 12.829 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 615 | GLY | 0 | -0.016 | 0.000 | 15.980 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 616 | ASP | -1 | -0.925 | -0.981 | 18.427 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 617 | THR | 0 | -0.026 | -0.007 | 12.019 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 618 | VAL | 0 | -0.040 | -0.002 | 13.283 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 619 | ILE | 0 | 0.000 | 0.006 | 6.752 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 620 | VAL | 0 | -0.012 | -0.014 | 9.405 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 621 | ASN | 0 | 0.042 | 0.002 | 8.047 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 622 | SER | 0 | -0.014 | -0.020 | 8.350 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 623 | MET | 0 | 0.044 | 0.007 | 10.586 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 624 | GLU | -1 | -0.839 | -0.907 | 13.333 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 625 | GLU | -1 | -0.913 | -0.927 | 12.587 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 626 | ALA | 0 | 0.036 | 0.019 | 13.528 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 627 | ARG | 1 | 0.816 | 0.881 | 15.616 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 628 | PRO | 0 | -0.018 | -0.009 | 18.734 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 629 | HIS | 0 | 0.031 | -0.014 | 17.469 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 630 | ILE | 0 | 0.005 | 0.025 | 18.393 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 631 | GLY | 0 | 0.011 | 0.009 | 20.331 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 632 | LYS | 1 | 0.843 | 0.940 | 21.589 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 633 | VAL | 0 | -0.015 | -0.014 | 16.800 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 634 | ARG | 1 | 0.767 | 0.886 | 14.592 | -0.763 | -0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 635 | MET | 0 | -0.041 | -0.006 | 12.870 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 636 | VAL | 0 | -0.005 | 0.004 | 7.707 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 637 | THR | 0 | -0.044 | -0.052 | 7.912 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 638 | ILE | 0 | -0.001 | -0.004 | 2.447 | 0.060 | 0.495 | 0.519 | -0.164 | -0.790 | 0.000 |
153 | A | 639 | GLU | -1 | -0.841 | -0.904 | 2.851 | -3.467 | -2.143 | 0.568 | -0.698 | -1.194 | -0.007 |
154 | A | 640 | GLY | 0 | -0.007 | 0.010 | 4.690 | 0.349 | 0.398 | -0.001 | -0.002 | -0.046 | 0.000 |
155 | A | 641 | GLU | -1 | -0.885 | -0.918 | 6.705 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 642 | LEU | 0 | -0.023 | -0.017 | 10.158 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 643 | TYR | 0 | -0.003 | -0.008 | 12.526 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 644 | GLU | -1 | -0.807 | -0.898 | 15.604 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 645 | ARG | 1 | 0.843 | 0.881 | 18.064 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 646 | SER | 0 | -0.040 | -0.026 | 20.471 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 647 | GLY | 0 | 0.034 | 0.013 | 21.149 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 648 | ALA | 0 | -0.083 | -0.023 | 20.446 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 649 | ILE | 0 | 0.016 | 0.004 | 16.154 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 650 | THR | 0 | -0.039 | -0.013 | 13.946 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 651 | GLY | 0 | 0.063 | 0.019 | 12.471 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 652 | GLY | 0 | -0.041 | -0.015 | 12.179 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 653 | HIS | 0 | -0.025 | -0.004 | 10.711 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 654 | PHE | 0 | 0.027 | 0.004 | 8.723 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 655 | ARG | 1 | 0.789 | 0.881 | 9.041 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 656 | ALA | 0 | -0.010 | -0.009 | 11.661 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 657 | ARG | 1 | 0.927 | 0.958 | 15.166 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 658 | GLY | 0 | 0.033 | 0.020 | 17.693 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 659 | LEU | 0 | -0.021 | -0.020 | 19.084 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 660 | ALA | 0 | 0.011 | 0.006 | 20.744 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 661 | VAL | 0 | 0.000 | -0.006 | 19.759 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 662 | ASP | -1 | -0.842 | -0.911 | 22.014 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 663 | THR | 0 | 0.004 | 0.003 | 21.629 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 664 | THR | 0 | -0.055 | -0.036 | 23.164 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 665 | LYS | 1 | 0.948 | 0.965 | 21.377 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 666 | LEU | 0 | 0.022 | 0.014 | 26.857 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 667 | ARG | 1 | 0.914 | 0.958 | 28.286 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 668 | LEU | 0 | 0.014 | 0.025 | 27.680 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |