![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R95M8
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 | 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 | 247 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3123293.759671 |
---|---|
FMO2-HF: Nuclear repulsion | 3020962.14827 |
FMO2-HF: Total energy | -102331.611402 |
FMO2-MP2: Total energy | -102626.898279 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024935/ligand_interaction/ligand_F024935.png)
Ligand Interaction
![ligand interaction](./Kdata/F024935/ligand_interaction/ligand_interaction_F024935.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. |
-76.613 | -73.159 | 0.336 | -0.885 | -2.908 | 0.006 |
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 | 0.922 | 0.952 | 3.602 | -44.875 | -43.315 | 0.053 | -0.472 | -1.142 | 0.006 |
4 | A | 670 | LEU | 0 | 0.038 | 0.036 | 2.865 | -6.715 | -5.491 | 0.286 | -0.327 | -1.184 | 0.000 |
5 | A | 671 | LYS | 1 | 0.884 | 0.941 | 4.152 | -42.514 | -42.087 | -0.001 | -0.064 | -0.363 | 0.000 |
6 | A | 672 | ILE | 0 | -0.017 | -0.018 | 6.081 | -4.276 | -4.276 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 673 | ASP | -1 | -0.833 | -0.929 | 7.770 | 25.515 | 25.515 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 674 | VAL | 0 | -0.105 | -0.031 | 8.354 | -2.540 | -2.540 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 675 | ILE | 0 | 0.009 | -0.012 | 10.612 | -1.629 | -1.629 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 676 | ASP | -1 | -0.805 | -0.887 | 12.860 | 19.252 | 19.252 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 677 | TRP | 0 | -0.081 | -0.036 | 13.860 | -1.427 | -1.427 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 678 | LEU | 0 | -0.025 | -0.021 | 14.026 | -1.014 | -1.014 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 679 | VAL | 0 | -0.021 | -0.004 | 16.896 | -0.923 | -0.923 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 680 | PHE | 0 | -0.065 | -0.015 | 18.694 | -0.963 | -0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 681 | ASP | -1 | -0.850 | -0.932 | 20.558 | 11.861 | 11.861 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 682 | PRO | 0 | 0.013 | -0.007 | 22.787 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 683 | ALA | 0 | 0.004 | 0.008 | 24.996 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 684 | GLN | 0 | -0.068 | -0.032 | 20.348 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 685 | ARG | 1 | 0.996 | 1.011 | 20.590 | -12.873 | -12.873 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 686 | ALA | 0 | 0.053 | 0.028 | 21.058 | 0.626 | 0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 687 | GLU | -1 | -0.873 | -0.914 | 17.213 | 17.457 | 17.457 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 688 | ALA | 0 | 0.021 | 0.008 | 16.734 | 1.164 | 1.164 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 689 | LEU | 0 | -0.004 | 0.006 | 16.592 | 1.191 | 1.191 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 690 | LYS | 1 | 0.915 | 0.962 | 16.960 | -13.410 | -13.410 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 691 | GLN | 0 | -0.081 | -0.072 | 12.826 | 2.642 | 2.642 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 692 | GLY | 0 | 0.044 | 0.026 | 12.175 | 2.489 | 2.489 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 693 | ASN | 0 | -0.014 | -0.018 | 12.795 | 1.798 | 1.798 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 694 | ALA | 0 | -0.027 | -0.011 | 11.738 | 0.960 | 0.960 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 695 | ILE | 0 | -0.062 | -0.028 | 7.465 | 2.619 | 2.619 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 696 | MET | 0 | -0.020 | 0.010 | 8.722 | 2.503 | 2.503 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 697 | ARG | 1 | 0.848 | 0.894 | 11.306 | -20.477 | -20.477 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 698 | LYS | 1 | 0.869 | 0.938 | 6.521 | -30.399 | -30.399 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 699 | PHE | 0 | -0.003 | -0.007 | 4.576 | -1.117 | -0.940 | -0.001 | -0.018 | -0.158 | 0.000 |
34 | A | 700 | LEU | 0 | 0.022 | 0.017 | 8.791 | -1.132 | -1.132 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 701 | ALA | 0 | -0.008 | 0.010 | 10.412 | -1.604 | -1.604 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 702 | SER | 0 | -0.092 | -0.043 | 8.664 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 703 | LYS | 1 | 0.920 | 0.951 | 10.735 | -18.948 | -18.948 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 704 | LYS | 1 | 0.945 | 0.976 | 4.687 | -57.795 | -57.729 | -0.001 | -0.004 | -0.061 | 0.000 |
39 | A | 705 | HIS | 0 | 0.017 | -0.005 | 11.069 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 706 | GLU | -1 | -0.842 | -0.907 | 13.081 | 19.366 | 19.366 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 707 | ALA | 0 | 0.027 | 0.025 | 8.550 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 708 | ALA | 0 | 0.011 | -0.015 | 10.593 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 709 | LYS | 1 | 0.977 | 0.994 | 12.440 | -17.261 | -17.261 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 710 | GLU | -1 | -0.916 | -0.962 | 11.963 | 22.265 | 22.265 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 711 | VAL | 0 | -0.040 | -0.044 | 10.296 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 712 | PHE | 0 | -0.011 | -0.042 | 13.446 | -1.348 | -1.348 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 713 | VAL | 0 | -0.044 | -0.018 | 16.585 | -1.070 | -1.070 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 714 | LYS | 1 | 0.804 | 0.898 | 12.312 | -22.719 | -22.719 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 715 | ILE | 0 | -0.047 | -0.005 | 16.040 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 716 | PRO | 0 | 0.034 | 0.050 | 19.350 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 717 | GLN | 0 | -0.017 | 0.026 | 23.031 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 718 | ASP | -1 | -0.897 | -0.960 | 24.965 | 11.601 | 11.601 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 719 | SER | 0 | -0.015 | -0.070 | 22.966 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 720 | ILE | 0 | -0.039 | -0.017 | 24.123 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 721 | ALA | 0 | -0.019 | -0.009 | 26.498 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 722 | GLU | -1 | -0.895 | -0.961 | 26.350 | 11.693 | 11.693 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 723 | ILE | 0 | -0.057 | -0.024 | 23.462 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 724 | TYR | 0 | -0.077 | -0.013 | 28.050 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 736 | LEU | 0 | 0.031 | 0.006 | 28.673 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 737 | PRO | 0 | 0.024 | 0.010 | 27.153 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 738 | ALA | 0 | 0.060 | 0.033 | 27.553 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 739 | GLU | -1 | -0.810 | -0.899 | 22.446 | 12.574 | 12.574 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 740 | ASP | -1 | -0.862 | -0.944 | 22.870 | 13.371 | 13.371 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 741 | ASP | -1 | -0.892 | -0.948 | 24.715 | 10.998 | 10.998 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 742 | ASN | 0 | 0.026 | 0.001 | 22.850 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 743 | ALA | 0 | -0.038 | -0.014 | 20.281 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 744 | ILE | 0 | 0.057 | 0.035 | 21.085 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 745 | ARG | 1 | 0.881 | 0.943 | 23.608 | -11.422 | -11.422 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 746 | GLU | -1 | -0.764 | -0.876 | 16.413 | 18.565 | 18.565 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 747 | HIS | 0 | 0.032 | 0.018 | 18.521 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 748 | LEU | 0 | 0.015 | 0.005 | 20.376 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 749 | CYS | 0 | -0.073 | -0.014 | 21.235 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 750 | ILE | 0 | 0.007 | 0.005 | 15.114 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 751 | ARG | 1 | 0.955 | 0.988 | 19.038 | -12.431 | -12.431 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 752 | ALA | 0 | 0.019 | 0.011 | 21.413 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 753 | TYR | 0 | 0.018 | 0.001 | 16.727 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 754 | LEU | 0 | -0.012 | -0.020 | 15.958 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 755 | GLU | -1 | -0.805 | -0.884 | 19.893 | 12.413 | 12.413 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 756 | ALA | 0 | 0.005 | -0.001 | 23.317 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 757 | HIS | 1 | 0.848 | 0.911 | 19.758 | -16.360 | -16.360 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 758 | GLU | -1 | -0.931 | -0.954 | 21.010 | 15.076 | 15.076 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 759 | THR | 0 | 0.095 | 0.035 | 23.154 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 760 | PHE | 0 | 0.019 | 0.002 | 23.991 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 761 | ASN | 0 | -0.032 | -0.025 | 20.145 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 762 | GLU | -1 | -0.944 | -0.966 | 24.608 | 10.852 | 10.852 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 763 | TRP | 0 | 0.006 | 0.005 | 27.629 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 764 | PHE | 0 | -0.023 | -0.012 | 26.088 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 765 | LYS | 1 | 0.949 | 0.969 | 26.714 | -11.988 | -11.988 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 766 | HIS | 0 | -0.019 | -0.006 | 28.758 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 767 | MET | 0 | 0.027 | 0.014 | 31.706 | -0.487 | -0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 768 | ASN | 0 | -0.108 | -0.038 | 29.024 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 769 | SER | 0 | -0.079 | -0.049 | 32.592 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 770 | VAL | 0 | 0.004 | 0.019 | 34.899 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 771 | PRO | 0 | 0.028 | 0.003 | 37.943 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 772 | GLN | 0 | -0.048 | -0.025 | 39.147 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 773 | LYS | 1 | 0.958 | 0.985 | 42.761 | -6.980 | -6.980 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 774 | PRO | 0 | 0.000 | 0.009 | 46.222 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 775 | ALA | 0 | 0.000 | -0.001 | 48.479 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 776 | LEU | 0 | -0.005 | -0.009 | 50.073 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 777 | ILE | 0 | -0.012 | -0.002 | 53.652 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 778 | PRO | 0 | -0.012 | -0.026 | 55.662 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 779 | GLN | 0 | -0.021 | -0.006 | 58.755 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 780 | PRO | 0 | 0.007 | 0.036 | 59.613 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 781 | THR | 0 | 0.003 | -0.008 | 61.339 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 782 | PHE | 0 | 0.050 | -0.008 | 62.904 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 783 | THR | 0 | 0.036 | 0.002 | 60.867 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 784 | GLU | -1 | -0.834 | -0.906 | 58.722 | 5.568 | 5.568 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 785 | LYS | 1 | 0.906 | 0.961 | 58.682 | -5.025 | -5.025 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 786 | VAL | 0 | 0.069 | 0.051 | 59.634 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 787 | ALA | 0 | 0.003 | -0.001 | 56.089 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 788 | HIS | 0 | -0.032 | -0.040 | 53.074 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 789 | GLU | -1 | -0.895 | -0.944 | 55.211 | 5.402 | 5.402 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 790 | HIS | 0 | -0.043 | -0.022 | 55.350 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 791 | LYS | 1 | 0.860 | 0.949 | 50.968 | -6.106 | -6.106 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 792 | GLU | -1 | -0.928 | -0.960 | 51.012 | 6.095 | 6.095 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 793 | LYS | 1 | 1.027 | 1.012 | 51.732 | -5.532 | -5.532 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 794 | LYS | 1 | 0.900 | 0.963 | 46.985 | -6.822 | -6.822 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 795 | TYR | 0 | -0.014 | -0.013 | 44.436 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 796 | GLU | -1 | -0.914 | -0.971 | 46.960 | 6.371 | 6.371 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 797 | MET | 0 | -0.053 | -0.010 | 47.402 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 798 | ASP | -1 | -0.864 | -0.953 | 43.787 | 7.331 | 7.331 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 799 | PHE | 0 | -0.039 | -0.025 | 42.249 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 800 | GLY | 0 | 0.032 | 0.014 | 43.275 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 801 | ILE | 0 | -0.006 | 0.001 | 41.450 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 802 | TRP | 0 | -0.043 | -0.011 | 36.060 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 803 | LYS | 1 | 0.922 | 0.943 | 39.103 | -7.592 | -7.592 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 804 | GLY | 0 | 0.034 | 0.022 | 40.781 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 805 | HIS | 0 | 0.009 | -0.004 | 36.679 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 806 | LEU | 0 | -0.032 | -0.005 | 34.758 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 807 | ASP | -1 | -0.828 | -0.914 | 36.282 | 8.201 | 8.201 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 808 | ALA | 0 | -0.027 | 0.000 | 36.874 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 809 | LEU | 0 | 0.017 | 0.001 | 31.411 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 810 | THR | 0 | -0.033 | -0.025 | 32.691 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 811 | ALA | 0 | -0.024 | -0.019 | 34.199 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 812 | ASP | -1 | -0.871 | -0.928 | 31.306 | 10.585 | 10.585 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 813 | VAL | 0 | -0.008 | -0.005 | 27.673 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 814 | LYS | 1 | 0.812 | 0.904 | 29.801 | -8.499 | -8.499 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 815 | GLU | -1 | -0.916 | -0.946 | 31.908 | 10.085 | 10.085 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 816 | LYS | 1 | 0.844 | 0.926 | 26.845 | -11.200 | -11.200 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 817 | MET | 0 | -0.028 | -0.022 | 26.686 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 818 | TYR | 0 | -0.026 | -0.027 | 28.176 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 819 | ASN | 0 | 0.007 | 0.023 | 28.351 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 820 | VAL | 0 | -0.055 | -0.015 | 23.245 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 821 | LEU | 0 | -0.044 | -0.039 | 26.198 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 822 | LEU | 0 | -0.072 | -0.042 | 28.183 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 823 | PHE | 0 | -0.002 | 0.004 | 25.666 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 824 | VAL | 0 | 0.018 | 0.003 | 28.935 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 825 | ASP | -1 | -0.913 | -0.960 | 30.113 | 9.811 | 9.811 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 826 | GLY | 0 | 0.032 | 0.007 | 30.244 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 827 | GLY | 0 | -0.017 | 0.002 | 27.908 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 828 | TRP | 0 | -0.038 | -0.034 | 18.441 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 829 | MET | 0 | -0.023 | -0.014 | 16.812 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 830 | VAL | 0 | 0.005 | 0.010 | 21.938 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 831 | ASP | -1 | -0.782 | -0.873 | 23.251 | 13.534 | 13.534 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 832 | VAL | 0 | -0.009 | -0.009 | 25.655 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 833 | ARG | 1 | 0.742 | 0.889 | 27.738 | -10.692 | -10.692 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 834 | GLU | -1 | -0.920 | -0.974 | 27.761 | 10.053 | 10.053 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 835 | ASP | -1 | -0.862 | -0.923 | 29.531 | 10.236 | 10.236 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 836 | ALA | 0 | -0.057 | -0.028 | 24.487 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 837 | LYS | 1 | 0.833 | 0.893 | 24.327 | -11.923 | -11.923 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 838 | GLU | -1 | -0.891 | -0.953 | 23.712 | 12.429 | 12.429 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 839 | ASP | -1 | -0.835 | -0.929 | 17.366 | 18.022 | 18.022 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 840 | HIS | 0 | -0.019 | -0.009 | 19.375 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 841 | GLU | -1 | -0.897 | -0.950 | 14.005 | 18.232 | 18.232 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 842 | ARG | 1 | 0.747 | 0.882 | 15.647 | -14.913 | -14.913 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 843 | THR | 0 | 0.042 | 0.013 | 16.575 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 844 | HIS | 0 | -0.033 | -0.026 | 17.829 | -0.830 | -0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 845 | GLN | 0 | 0.007 | 0.022 | 11.031 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 846 | MET | 0 | -0.022 | -0.011 | 15.423 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 847 | VAL | 0 | 0.025 | 0.023 | 18.186 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 848 | LEU | 0 | -0.051 | -0.021 | 13.800 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 849 | LEU | 0 | 0.039 | 0.000 | 13.958 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 850 | ARG | 1 | 0.886 | 0.935 | 17.447 | -13.079 | -13.079 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 851 | LYS | 1 | 0.962 | 0.964 | 20.355 | -14.910 | -14.910 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 852 | LEU | 0 | -0.045 | -0.001 | 14.811 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 853 | CYS | 0 | -0.063 | -0.036 | 17.858 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 854 | LEU | 0 | 0.041 | 0.029 | 20.369 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 855 | PRO | 0 | 0.046 | 0.031 | 22.781 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 856 | MET | 0 | -0.048 | -0.008 | 18.981 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 857 | LEU | 0 | 0.009 | 0.008 | 22.925 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 858 | CYS | 0 | 0.025 | 0.028 | 25.225 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 859 | PHE | 0 | -0.027 | -0.027 | 25.842 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 860 | LEU | 0 | -0.045 | -0.016 | 23.213 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 861 | LEU | 0 | 0.034 | 0.013 | 27.662 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 862 | HIS | 0 | 0.027 | 0.001 | 30.369 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 863 | THR | 0 | -0.063 | -0.033 | 29.873 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 864 | ILE | 0 | 0.021 | 0.010 | 28.941 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 865 | LEU | 0 | 0.005 | 0.000 | 32.854 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 866 | HIS | 0 | -0.052 | -0.033 | 35.518 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 867 | SER | 0 | -0.044 | -0.021 | 33.978 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 868 | THR | 0 | -0.077 | -0.024 | 35.899 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 869 | GLY | 0 | 0.017 | 0.015 | 38.622 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 870 | GLN | 0 | -0.011 | -0.012 | 37.901 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 871 | TYR | 0 | 0.051 | 0.002 | 40.107 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 872 | GLN | 0 | 0.011 | 0.012 | 41.407 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 873 | GLU | -1 | -0.754 | -0.875 | 37.578 | 8.636 | 8.636 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 874 | CYS | 0 | -0.091 | -0.016 | 36.367 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 875 | LEU | 0 | -0.001 | 0.005 | 37.477 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 876 | GLN | 0 | 0.047 | 0.038 | 39.669 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 877 | LEU | 0 | -0.014 | -0.012 | 33.027 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 878 | ALA | 0 | -0.038 | -0.026 | 35.237 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 879 | ASP | -1 | -0.873 | -0.911 | 37.509 | 7.883 | 7.883 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 880 | MET | 0 | -0.057 | -0.028 | 30.904 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 881 | VAL | 0 | -0.043 | -0.029 | 31.381 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 882 | SER | 0 | -0.040 | -0.038 | 33.564 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 883 | SER | 0 | 0.037 | 0.028 | 35.948 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 884 | GLU | -1 | -0.764 | -0.878 | 35.490 | 8.893 | 8.893 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 885 | ARG | 1 | 0.886 | 0.971 | 35.670 | -8.632 | -8.632 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 886 | HIS | 0 | 0.055 | 0.010 | 31.259 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 887 | LYS | 1 | 0.856 | 0.935 | 31.085 | -8.690 | -8.690 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 888 | LEU | 0 | 0.016 | 0.017 | 28.176 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 889 | TYR | 0 | -0.043 | -0.057 | 29.137 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 890 | LEU | 0 | -0.041 | -0.011 | 29.203 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 891 | VAL | 0 | -0.078 | -0.032 | 23.995 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 892 | PHE | 0 | -0.006 | 0.006 | 25.298 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 893 | SER | 0 | -0.009 | 0.001 | 26.169 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 894 | LYS | 1 | 1.000 | 0.955 | 28.056 | -9.305 | -9.305 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 895 | GLU | -1 | -0.984 | -0.988 | 28.263 | 10.846 | 10.846 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 896 | GLU | -1 | -0.810 | -0.907 | 24.271 | 12.706 | 12.706 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 897 | LEU | 0 | 0.044 | 0.022 | 29.189 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 898 | ARG | 1 | 0.934 | 0.978 | 32.363 | -9.675 | -9.675 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 899 | LYS | 1 | 0.892 | 0.965 | 29.948 | -10.264 | -10.264 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 900 | LEU | 0 | 0.054 | 0.024 | 31.716 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 901 | LEU | 0 | 0.040 | 0.013 | 33.233 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 902 | GLN | 0 | -0.048 | -0.032 | 35.508 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 903 | LYS | 1 | 0.944 | 0.975 | 30.159 | -10.574 | -10.574 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 904 | LEU | 0 | 0.012 | 0.018 | 35.951 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 905 | ARG | 1 | 0.972 | 0.989 | 38.401 | -7.795 | -7.795 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 906 | GLU | -1 | -0.927 | -0.978 | 37.759 | 7.987 | 7.987 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 907 | SER | 0 | -0.007 | -0.022 | 38.702 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 908 | SER | 0 | -0.003 | -0.016 | 41.087 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 909 | LEU | 0 | -0.066 | -0.024 | 43.158 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 910 | MET | 0 | 0.019 | 0.018 | 41.527 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 911 | LEU | 0 | -0.021 | -0.004 | 44.433 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 912 | LEU | 0 | -0.042 | -0.018 | 47.165 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 913 | ASP | -1 | -0.948 | -0.962 | 47.918 | 6.589 | 6.589 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 914 | GLN | 0 | -0.101 | -0.054 | 46.513 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 915 | GLY | 0 | -0.034 | -0.009 | 50.944 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 916 | LEU | 0 | -0.026 | 0.005 | 49.208 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 917 | ASP | -1 | -0.801 | -0.917 | 49.956 | 6.539 | 6.539 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 918 | PRO | 0 | -0.022 | -0.030 | 46.934 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 919 | LEU | 0 | -0.011 | -0.013 | 44.919 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 920 | GLY | 0 | 0.019 | 0.012 | 46.440 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 921 | TYR | 0 | -0.049 | -0.022 | 47.123 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 922 | GLU | -1 | -0.884 | -0.947 | 51.094 | 5.926 | 5.926 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 923 | ILE | 0 | -0.046 | -0.014 | 54.207 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 924 | GLN | 0 | -0.063 | -0.021 | 56.505 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |