![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K9383
Calculation Name: 3CQC-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CQC
Chain ID: A
UniProt ID: P57740
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 | 247 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3125990.708523 |
---|---|
FMO2-HF: Nuclear repulsion | 3023656.319476 |
FMO2-HF: Total energy | -102334.389047 |
FMO2-MP2: Total energy | -102629.51759 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024933/ligand_interaction/ligand_F024933.png)
Ligand Interaction
![ligand interaction](./Kdata/F024933/ligand_interaction/ligand_interaction_F024933.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:667:GLU)
Summations of interaction energy for
fragment #1(A:667:GLU)
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. |
-96.133 | -90.815 | 0.188 | -2.325 | -3.18 | 0.018 |
Interaction energy analysis for fragmet #1(A:667:GLU)
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 | 669 | ARG | 1 | 0.789 | 0.865 | 3.840 | -41.911 | -40.191 | 0.034 | -0.772 | -0.982 | 0.005 |
4 | A | 670 | LEU | 0 | 0.013 | 0.024 | 3.521 | -5.407 | -4.733 | 0.012 | -0.210 | -0.476 | 0.000 |
5 | A | 671 | LYS | 1 | 0.811 | 0.901 | 4.156 | -43.897 | -43.452 | 0.000 | -0.058 | -0.387 | 0.000 |
6 | A | 672 | ILE | 0 | 0.055 | 0.014 | 6.591 | -3.914 | -3.914 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 673 | ASP | -1 | -0.758 | -0.874 | 8.646 | 26.366 | 26.366 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 674 | VAL | 0 | -0.070 | -0.028 | 9.249 | -2.160 | -2.160 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 675 | ILE | 0 | 0.027 | 0.017 | 11.163 | -1.593 | -1.593 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 676 | ASP | -1 | -0.789 | -0.876 | 13.402 | 20.392 | 20.392 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 677 | TRP | 0 | -0.057 | -0.030 | 14.359 | -1.581 | -1.581 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 678 | LEU | 0 | -0.031 | -0.016 | 14.124 | -1.032 | -1.032 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 679 | VAL | 0 | -0.017 | -0.005 | 17.188 | -0.943 | -0.943 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 680 | PHE | 0 | -0.051 | -0.015 | 19.171 | -1.002 | -1.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 681 | ASP | -1 | -0.810 | -0.899 | 21.164 | 11.829 | 11.829 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 682 | PRO | 0 | 0.006 | -0.009 | 22.943 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 683 | ALA | 0 | -0.035 | -0.006 | 25.443 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 684 | GLN | 0 | -0.063 | -0.028 | 20.335 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 685 | ARG | 1 | 0.782 | 0.867 | 20.884 | -12.716 | -12.716 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 686 | ALA | 0 | 0.050 | 0.010 | 20.862 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 687 | GLU | -1 | -0.826 | -0.907 | 17.924 | 16.992 | 16.992 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 688 | ALA | 0 | 0.001 | -0.006 | 16.549 | 1.232 | 1.232 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 689 | LEU | 0 | 0.010 | 0.019 | 15.994 | 1.299 | 1.299 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 690 | LYS | 1 | 0.823 | 0.917 | 16.492 | -13.717 | -13.717 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 691 | GLN | 0 | -0.061 | -0.050 | 12.760 | 2.467 | 2.467 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 692 | GLY | 0 | 0.051 | 0.018 | 11.723 | 2.513 | 2.513 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 693 | ASN | 0 | -0.018 | -0.021 | 11.986 | 2.289 | 2.289 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 694 | ALA | 0 | -0.016 | -0.002 | 11.685 | 1.227 | 1.227 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 695 | ILE | 0 | -0.025 | 0.002 | 6.584 | 3.229 | 3.229 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 696 | MET | 0 | 0.003 | 0.007 | 8.195 | 2.952 | 2.952 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 697 | ARG | 1 | 0.859 | 0.920 | 10.784 | -20.980 | -20.980 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 698 | LYS | 1 | 0.803 | 0.882 | 5.659 | -31.678 | -31.678 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 699 | PHE | 0 | 0.001 | 0.001 | 4.025 | -0.760 | -0.395 | 0.000 | -0.115 | -0.250 | 0.001 |
34 | A | 700 | LEU | 0 | 0.028 | 0.011 | 8.416 | -1.337 | -1.337 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 701 | ALA | 0 | -0.008 | 0.002 | 10.478 | -1.452 | -1.452 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 702 | SER | 0 | -0.071 | -0.042 | 7.738 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 703 | LYS | 1 | 0.805 | 0.888 | 9.969 | -19.182 | -19.182 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 704 | LYS | 1 | 0.857 | 0.930 | 2.909 | -85.807 | -83.693 | 0.142 | -1.170 | -1.085 | 0.012 |
39 | A | 705 | HIS | 0 | -0.010 | -0.020 | 10.077 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 706 | GLU | -1 | -0.802 | -0.897 | 13.071 | 19.097 | 19.097 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 707 | ALA | 0 | 0.033 | 0.033 | 8.333 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 708 | ALA | 0 | -0.012 | -0.016 | 10.404 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 709 | LYS | 1 | 0.818 | 0.895 | 11.808 | -18.558 | -18.558 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 710 | GLU | -1 | -0.799 | -0.875 | 12.201 | 25.930 | 25.930 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 711 | VAL | 0 | -0.020 | -0.026 | 9.722 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 712 | PHE | 0 | -0.033 | -0.026 | 12.870 | -1.344 | -1.344 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 713 | VAL | 0 | -0.015 | -0.017 | 16.167 | -0.917 | -0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 714 | LYS | 1 | 0.749 | 0.867 | 12.207 | -25.205 | -25.205 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 715 | ILE | 0 | -0.051 | -0.011 | 15.825 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 716 | PRO | 0 | 0.030 | 0.031 | 18.641 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 717 | GLN | 0 | 0.011 | 0.015 | 22.410 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 718 | ASP | -1 | -0.895 | -0.950 | 24.434 | 11.856 | 11.856 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 719 | SER | 0 | 0.007 | -0.029 | 22.327 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 720 | ILE | 0 | -0.033 | -0.025 | 23.189 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 721 | ALA | 0 | -0.022 | -0.010 | 25.799 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 722 | GLU | -1 | -0.786 | -0.868 | 25.781 | 12.095 | 12.095 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 723 | ILE | 0 | -0.027 | 0.005 | 22.876 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 724 | TYR | 0 | -0.101 | -0.036 | 27.456 | -0.559 | -0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 736 | LEU | 0 | 0.014 | 0.003 | 27.624 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 737 | PRO | 0 | 0.036 | 0.018 | 26.493 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 738 | ALA | 0 | 0.036 | 0.029 | 27.024 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 739 | GLU | -1 | -0.806 | -0.890 | 22.198 | 12.601 | 12.601 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 740 | ASP | -1 | -0.807 | -0.915 | 22.137 | 13.789 | 13.789 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 741 | ASP | -1 | -0.866 | -0.919 | 23.821 | 11.180 | 11.180 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 742 | ASN | 0 | 0.009 | -0.010 | 22.795 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 743 | ALA | 0 | 0.003 | 0.011 | 19.652 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 744 | ILE | 0 | 0.052 | 0.025 | 20.668 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 745 | ARG | 1 | 0.811 | 0.901 | 23.156 | -11.612 | -11.612 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 746 | GLU | -1 | -0.742 | -0.860 | 16.377 | 18.529 | 18.529 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 747 | HIS | 0 | 0.051 | 0.022 | 17.295 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 748 | LEU | 0 | 0.018 | 0.006 | 19.494 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 749 | CYS | 0 | -0.076 | -0.020 | 20.590 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 750 | ILE | 0 | -0.007 | -0.005 | 14.753 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 751 | ARG | 1 | 0.836 | 0.898 | 18.330 | -12.789 | -12.789 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 752 | ALA | 0 | 0.064 | 0.041 | 20.574 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 753 | TYR | 0 | -0.002 | -0.016 | 16.225 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 754 | LEU | 0 | -0.021 | -0.012 | 15.364 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 755 | GLU | -1 | -0.779 | -0.857 | 19.475 | 12.780 | 12.780 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 756 | ALA | 0 | 0.037 | 0.019 | 23.049 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 757 | HIS | 1 | 0.849 | 0.924 | 19.269 | -16.876 | -16.876 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 758 | GLU | -1 | -0.851 | -0.915 | 20.472 | 15.640 | 15.640 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 759 | THR | 0 | 0.027 | -0.007 | 22.551 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 760 | PHE | 0 | 0.017 | 0.005 | 22.907 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 761 | ASN | 0 | -0.039 | -0.027 | 19.441 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 762 | GLU | -1 | -0.858 | -0.912 | 23.937 | 11.468 | 11.468 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 763 | TRP | 0 | 0.022 | 0.008 | 27.110 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 764 | PHE | 0 | 0.002 | 0.000 | 25.350 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 765 | LYS | 1 | 0.864 | 0.924 | 26.397 | -11.961 | -11.961 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 766 | HIS | 0 | -0.025 | -0.006 | 28.196 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 767 | MET | 0 | 0.027 | 0.023 | 31.003 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 768 | ASN | 0 | -0.123 | -0.065 | 28.845 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 769 | SER | 0 | -0.066 | -0.044 | 31.863 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 770 | VAL | 0 | 0.003 | 0.019 | 34.436 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 771 | PRO | 0 | -0.009 | -0.007 | 37.501 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 772 | GLN | 0 | -0.033 | -0.017 | 38.698 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 773 | LYS | 1 | 0.850 | 0.933 | 42.387 | -6.742 | -6.742 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 774 | PRO | 0 | -0.022 | -0.013 | 45.945 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 775 | ALA | 0 | 0.027 | 0.016 | 47.872 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 776 | LEU | 0 | 0.013 | 0.000 | 49.405 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 777 | ILE | 0 | -0.008 | 0.003 | 53.001 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 778 | PRO | 0 | -0.007 | -0.020 | 55.111 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 779 | GLN | 0 | -0.010 | -0.001 | 58.351 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 780 | PRO | 0 | 0.025 | 0.053 | 58.998 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 781 | THR | 0 | 0.040 | 0.002 | 60.979 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 782 | PHE | 0 | 0.035 | -0.012 | 62.444 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 783 | THR | 0 | 0.023 | 0.005 | 60.726 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 784 | GLU | -1 | -0.820 | -0.910 | 58.126 | 5.614 | 5.614 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 785 | LYS | 1 | 0.832 | 0.929 | 58.167 | -5.037 | -5.037 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 786 | VAL | 0 | 0.048 | 0.030 | 59.110 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 787 | ALA | 0 | 0.011 | 0.000 | 55.948 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 788 | HIS | 0 | -0.053 | -0.051 | 52.338 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 789 | GLU | -1 | -0.852 | -0.917 | 54.584 | 5.503 | 5.503 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 790 | HIS | 0 | -0.024 | -0.014 | 54.899 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 791 | LYS | 1 | 0.849 | 0.947 | 50.592 | -6.141 | -6.141 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 792 | GLU | -1 | -0.837 | -0.896 | 50.353 | 6.440 | 6.440 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 793 | LYS | 1 | 0.916 | 0.939 | 50.984 | -5.527 | -5.527 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 794 | LYS | 1 | 0.809 | 0.897 | 45.680 | -7.023 | -7.023 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 795 | TYR | 0 | -0.001 | 0.005 | 44.017 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 796 | GLU | -1 | -0.818 | -0.937 | 46.478 | 6.596 | 6.596 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 797 | MET | 0 | -0.053 | -0.009 | 46.803 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 798 | ASP | -1 | -0.813 | -0.898 | 43.421 | 7.359 | 7.359 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 799 | PHE | 0 | 0.009 | -0.004 | 41.337 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 800 | GLY | 0 | 0.041 | 0.025 | 42.753 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 801 | ILE | 0 | -0.034 | -0.024 | 41.188 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 802 | TRP | 0 | -0.032 | -0.022 | 35.441 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 803 | LYS | 1 | 0.915 | 0.932 | 38.535 | -7.663 | -7.663 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 804 | GLY | 0 | 0.023 | 0.015 | 39.864 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 805 | HIS | 0 | -0.009 | -0.011 | 36.213 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 806 | LEU | 0 | -0.003 | 0.011 | 34.188 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 807 | ASP | -1 | -0.805 | -0.867 | 35.619 | 8.355 | 8.355 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 808 | ALA | 0 | -0.014 | -0.001 | 36.888 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 809 | LEU | 0 | 0.005 | -0.003 | 30.523 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 810 | THR | 0 | -0.036 | -0.039 | 32.167 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 811 | ALA | 0 | -0.012 | -0.009 | 33.792 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 812 | ASP | -1 | -0.830 | -0.909 | 30.280 | 10.841 | 10.841 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 813 | VAL | 0 | 0.012 | 0.000 | 27.321 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 814 | LYS | 1 | 0.775 | 0.870 | 29.484 | -8.586 | -8.586 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 815 | GLU | -1 | -0.833 | -0.879 | 30.693 | 10.702 | 10.702 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 816 | LYS | 1 | 0.816 | 0.900 | 26.363 | -10.704 | -10.704 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 817 | MET | 0 | -0.044 | -0.017 | 24.881 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 818 | TYR | 0 | -0.050 | -0.059 | 27.931 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 819 | ASN | 0 | -0.032 | -0.031 | 28.119 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 820 | VAL | 0 | -0.055 | -0.011 | 22.871 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 821 | LEU | 0 | -0.056 | -0.051 | 25.908 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 822 | LEU | 0 | -0.041 | -0.021 | 27.896 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 823 | PHE | 0 | -0.033 | -0.005 | 24.990 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 824 | VAL | 0 | 0.052 | 0.015 | 28.418 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 825 | ASP | -1 | -0.922 | -0.961 | 29.634 | 9.906 | 9.906 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 826 | GLY | 0 | 0.053 | 0.021 | 29.114 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 827 | GLY | 0 | -0.008 | 0.015 | 27.716 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 828 | TRP | 0 | -0.029 | -0.030 | 17.847 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 829 | MET | 0 | -0.022 | -0.023 | 16.393 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 830 | VAL | 0 | -0.017 | 0.001 | 21.387 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 831 | ASP | -1 | -0.734 | -0.829 | 22.626 | 13.913 | 13.913 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 832 | VAL | 0 | -0.027 | -0.024 | 25.119 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 833 | ARG | 1 | 0.699 | 0.828 | 27.552 | -10.858 | -10.858 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 834 | GLU | -1 | -0.881 | -0.950 | 27.604 | 10.270 | 10.270 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 835 | ASP | -1 | -0.858 | -0.890 | 29.070 | 10.322 | 10.322 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 836 | ALA | 0 | -0.019 | -0.022 | 24.201 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 837 | LYS | 1 | 0.794 | 0.876 | 24.419 | -11.903 | -11.903 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 838 | GLU | -1 | -0.880 | -0.938 | 23.319 | 12.534 | 12.534 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 839 | ASP | -1 | -0.806 | -0.900 | 16.985 | 18.530 | 18.530 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 840 | HIS | 0 | -0.001 | 0.002 | 19.309 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 841 | GLU | -1 | -0.907 | -0.949 | 13.819 | 18.360 | 18.360 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 842 | ARG | 1 | 0.697 | 0.800 | 15.366 | -14.948 | -14.948 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 843 | THR | 0 | 0.011 | -0.004 | 16.311 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 844 | HIS | 0 | -0.036 | -0.037 | 17.520 | -0.723 | -0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 845 | GLN | 0 | 0.021 | 0.022 | 12.125 | 0.961 | 0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 846 | MET | 0 | -0.008 | 0.010 | 15.289 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 847 | VAL | 0 | 0.008 | 0.009 | 17.994 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 848 | LEU | 0 | -0.046 | -0.025 | 13.876 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 849 | LEU | 0 | 0.017 | -0.001 | 13.258 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 850 | ARG | 1 | 0.905 | 0.955 | 16.987 | -13.242 | -13.242 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 851 | LYS | 1 | 0.963 | 0.974 | 20.110 | -14.550 | -14.550 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 852 | LEU | 0 | -0.038 | -0.003 | 14.418 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 853 | CYS | 0 | -0.048 | -0.018 | 17.399 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 854 | LEU | 0 | 0.036 | 0.025 | 19.939 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 855 | PRO | 0 | 0.027 | 0.021 | 22.693 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 856 | MET | 0 | 0.001 | 0.024 | 18.247 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 857 | LEU | 0 | 0.033 | 0.004 | 21.833 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 858 | CYS | 0 | 0.035 | 0.038 | 24.849 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 859 | PHE | 0 | -0.049 | -0.023 | 25.467 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 860 | LEU | 0 | -0.029 | 0.004 | 22.694 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 861 | LEU | 0 | 0.051 | 0.030 | 27.261 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 862 | HIS | 0 | 0.035 | 0.007 | 30.122 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 863 | THR | 0 | -0.053 | -0.053 | 29.495 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 864 | ILE | 0 | 0.016 | 0.027 | 28.430 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 865 | LEU | 0 | 0.001 | 0.010 | 32.237 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 866 | HIS | 0 | -0.030 | -0.029 | 35.112 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 867 | SER | 0 | -0.074 | -0.057 | 33.386 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 868 | THR | 0 | -0.042 | -0.032 | 35.648 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 869 | GLY | 0 | 0.032 | 0.025 | 38.209 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 870 | GLN | 0 | -0.016 | 0.001 | 36.799 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 871 | TYR | 0 | 0.032 | -0.007 | 39.386 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 872 | GLN | 0 | 0.009 | 0.003 | 40.712 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 873 | GLU | -1 | -0.724 | -0.826 | 36.898 | 8.836 | 8.836 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 874 | CYS | 0 | -0.082 | -0.016 | 35.841 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 875 | LEU | 0 | -0.013 | -0.003 | 36.850 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 876 | GLN | 0 | 0.004 | 0.015 | 39.106 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 877 | LEU | 0 | -0.014 | -0.010 | 32.499 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 878 | ALA | 0 | -0.020 | -0.009 | 34.728 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 879 | ASP | -1 | -0.843 | -0.903 | 36.999 | 8.066 | 8.066 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 880 | MET | 0 | -0.050 | -0.016 | 30.744 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 881 | VAL | 0 | -0.034 | -0.029 | 30.821 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 882 | SER | 0 | -0.059 | -0.058 | 33.110 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 883 | SER | 0 | 0.031 | 0.027 | 35.105 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 884 | GLU | -1 | -0.741 | -0.860 | 34.937 | 8.987 | 8.987 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 885 | ARG | 1 | 0.906 | 0.968 | 34.867 | -8.909 | -8.909 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 886 | HIS | 0 | 0.041 | 0.017 | 30.865 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 887 | LYS | 1 | 0.780 | 0.878 | 30.354 | -8.624 | -8.624 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 888 | LEU | 0 | 0.036 | 0.030 | 27.521 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 889 | TYR | 0 | -0.044 | -0.046 | 28.963 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 890 | LEU | 0 | -0.049 | -0.017 | 29.174 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 891 | VAL | 0 | -0.081 | -0.028 | 23.743 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 892 | PHE | 0 | 0.025 | 0.008 | 24.997 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 893 | SER | 0 | -0.032 | -0.050 | 26.208 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 894 | LYS | 1 | 0.989 | 0.956 | 27.976 | -9.463 | -9.463 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 895 | GLU | -1 | -0.854 | -0.893 | 28.273 | 10.040 | 10.040 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 896 | GLU | -1 | -0.797 | -0.865 | 24.385 | 12.845 | 12.845 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 897 | LEU | 0 | 0.033 | 0.017 | 28.949 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 898 | ARG | 1 | 0.841 | 0.899 | 32.175 | -10.062 | -10.062 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 899 | LYS | 1 | 0.865 | 0.931 | 29.283 | -10.460 | -10.460 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 900 | LEU | 0 | 0.027 | 0.022 | 31.494 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 901 | LEU | 0 | 0.032 | 0.009 | 32.977 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 902 | GLN | 0 | -0.001 | 0.008 | 34.568 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 903 | LYS | 1 | 0.938 | 0.971 | 29.418 | -10.814 | -10.814 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 904 | LEU | 0 | -0.026 | -0.005 | 35.254 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 905 | ARG | 1 | 0.884 | 0.933 | 38.010 | -7.979 | -7.979 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 906 | GLU | -1 | -0.817 | -0.908 | 37.600 | 7.983 | 7.983 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 907 | SER | 0 | 0.010 | -0.010 | 38.226 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 908 | SER | 0 | 0.006 | 0.002 | 40.527 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 909 | LEU | 0 | -0.077 | -0.032 | 42.648 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 910 | MET | 0 | 0.032 | 0.019 | 40.691 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 911 | LEU | 0 | -0.023 | 0.007 | 43.855 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 912 | LEU | 0 | 0.001 | 0.002 | 46.679 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 913 | ASP | -1 | -0.948 | -0.969 | 47.004 | 6.697 | 6.697 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 914 | GLN | 0 | -0.133 | -0.073 | 45.316 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 915 | GLY | 0 | -0.032 | -0.009 | 50.439 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 916 | LEU | 0 | -0.021 | 0.004 | 48.573 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 917 | ASP | -1 | -0.795 | -0.919 | 49.597 | 6.713 | 6.713 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 918 | PRO | 0 | -0.028 | -0.023 | 46.757 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 919 | LEU | 0 | -0.001 | -0.007 | 44.769 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 920 | GLY | 0 | -0.013 | 0.017 | 45.643 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 921 | TYR | 0 | -0.026 | -0.018 | 46.196 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 922 | GLU | -1 | -0.873 | -0.945 | 50.770 | 6.021 | 6.021 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 923 | ILE | 0 | -0.043 | -0.012 | 53.457 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 924 | GLN | 0 | -0.079 | -0.029 | 56.196 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |