![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: ZV5JN
Calculation Name: 2X5Y-A-Xray372
Preferred Name: Zinc finger CCCH-type antiviral protein 1
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 2X5Y
Chain ID: A
ChEMBL ID: CHEMBL4295879
UniProt ID: Q7Z2W4
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 171 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1940141.913089 |
---|---|
FMO2-HF: Nuclear repulsion | 1869763.701477 |
FMO2-HF: Total energy | -70378.211612 |
FMO2-MP2: Total energy | -70584.053272 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037311/ligand_interaction/ligand_F037311.png)
Ligand Interaction
![ligand interaction](./Kdata/F037311/ligand_interaction/ligand_interaction_F037311.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:726:LYS)
Summations of interaction energy for
fragment #1(A:726:LYS)
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. |
-43.305 | -34.02 | 5.026 | -5.518 | -8.793 | -0.052 |
Interaction energy analysis for fragmet #1(A:726:LYS)
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 | 728 | TYR | 0 | 0.015 | 0.014 | 2.318 | -6.860 | -1.192 | 3.019 | -3.074 | -5.612 | -0.018 |
4 | A | 729 | LYS | 1 | 0.955 | 0.981 | 2.529 | 12.376 | 15.733 | 2.009 | -2.420 | -2.946 | -0.034 |
5 | A | 730 | LEU | 0 | 0.001 | -0.004 | 4.119 | 6.073 | 6.255 | -0.001 | -0.013 | -0.168 | 0.000 |
6 | A | 731 | SER | 0 | -0.044 | -0.027 | 6.115 | -1.497 | -1.497 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 732 | GLU | -1 | -0.925 | -0.965 | 9.048 | -21.355 | -21.355 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 733 | ILE | 0 | -0.023 | -0.002 | 11.570 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 734 | HIS | 0 | 0.057 | 0.026 | 15.019 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 735 | HIS | 0 | 0.082 | 0.015 | 17.912 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 736 | LEU | 0 | -0.006 | 0.000 | 20.499 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 737 | HIS | 0 | 0.003 | 0.023 | 19.457 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 738 | PRO | 0 | 0.075 | 0.017 | 21.567 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 739 | GLU | -1 | -0.845 | -0.891 | 17.097 | -18.144 | -18.144 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 740 | TYR | 0 | 0.039 | 0.034 | 17.502 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 741 | VAL | 0 | 0.026 | 0.007 | 19.741 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 742 | ARG | 1 | 0.981 | 0.995 | 20.595 | 14.416 | 14.416 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 743 | VAL | 0 | -0.013 | -0.001 | 17.904 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 744 | SER | 0 | 0.028 | 0.002 | 21.126 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 745 | GLU | -1 | -0.982 | -0.983 | 22.605 | -10.893 | -10.893 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 746 | HIS | 0 | -0.033 | -0.014 | 22.853 | 0.605 | 0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 747 | PHE | 0 | 0.012 | 0.001 | 21.002 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 748 | LYS | 1 | 0.989 | 0.981 | 23.835 | 12.611 | 12.611 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 749 | ALA | 0 | 0.011 | 0.027 | 26.727 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 750 | SER | 0 | -0.036 | -0.020 | 27.163 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 751 | MET | 0 | -0.092 | -0.019 | 23.423 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 752 | LYS | 1 | 0.892 | 0.932 | 27.418 | 9.986 | 9.986 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 753 | ASN | 0 | -0.001 | 0.003 | 29.833 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 754 | PHE | 0 | 0.036 | 0.024 | 24.326 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 755 | LYS | 1 | 0.898 | 0.967 | 23.223 | 12.753 | 12.753 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 756 | ILE | 0 | -0.037 | -0.031 | 18.435 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 757 | GLU | -1 | -0.843 | -0.904 | 17.415 | -14.679 | -14.679 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 758 | LYS | 1 | 0.866 | 0.930 | 11.672 | 21.724 | 21.724 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 759 | ILE | 0 | 0.035 | 0.026 | 14.387 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 760 | LYS | 1 | 0.891 | 0.950 | 7.775 | 32.170 | 32.170 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 761 | LYS | 1 | 0.913 | 0.945 | 11.050 | 20.843 | 20.843 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 762 | ILE | 0 | -0.041 | -0.023 | 7.582 | -3.998 | -3.998 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 763 | GLU | -1 | -0.954 | -0.974 | 7.451 | -26.377 | -26.377 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 764 | ASN | 0 | 0.023 | -0.014 | 6.853 | -3.772 | -3.772 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 765 | SER | 0 | 0.100 | 0.040 | 8.108 | 1.606 | 1.606 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 766 | GLU | -1 | -0.902 | -0.940 | 7.771 | -23.261 | -23.261 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 767 | LEU | 0 | -0.065 | -0.036 | 9.993 | 1.911 | 1.911 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 768 | LEU | 0 | 0.000 | 0.000 | 12.034 | 1.536 | 1.536 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 769 | ASP | -1 | -0.891 | -0.936 | 13.860 | -17.143 | -17.143 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 770 | LYS | 1 | 0.897 | 0.946 | 12.840 | 19.317 | 19.317 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 771 | PHE | 0 | 0.001 | 0.005 | 16.488 | 1.015 | 1.015 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 772 | THR | 0 | -0.017 | -0.020 | 17.601 | 0.983 | 0.983 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 773 | TRP | 0 | 0.001 | 0.006 | 19.869 | 0.813 | 0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 774 | LYS | 1 | 0.945 | 0.976 | 21.149 | 12.624 | 12.624 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 775 | LYS | 1 | 0.911 | 0.952 | 21.563 | 14.064 | 14.064 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 776 | SER | 0 | -0.053 | -0.015 | 24.157 | 0.669 | 0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 777 | GLN | 0 | -0.058 | -0.040 | 25.608 | 0.718 | 0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 778 | MET | 0 | -0.065 | -0.023 | 25.982 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 779 | LYS | 1 | 0.886 | 0.959 | 28.371 | 9.763 | 9.763 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 780 | GLU | -1 | -0.815 | -0.886 | 26.358 | -10.687 | -10.687 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 781 | GLU | -1 | -0.872 | -0.945 | 24.427 | -12.869 | -12.869 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 782 | GLY | 0 | -0.032 | -0.012 | 22.512 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 783 | LYS | 1 | 0.907 | 0.958 | 23.513 | 11.654 | 11.654 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 784 | LEU | 0 | 0.008 | -0.004 | 19.073 | -0.522 | -0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 785 | LEU | 0 | -0.014 | 0.003 | 20.854 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 786 | PHE | 0 | -0.016 | -0.016 | 19.912 | -1.081 | -1.081 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 787 | TYR | 0 | -0.030 | -0.032 | 17.066 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 788 | ALA | 0 | 0.037 | 0.013 | 17.547 | -1.145 | -1.145 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 789 | THR | 0 | -0.001 | -0.004 | 14.477 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 790 | SER | 0 | 0.052 | 0.037 | 16.310 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 791 | ARG | 1 | 0.827 | 0.867 | 11.346 | 19.742 | 19.742 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 792 | ALA | 0 | -0.025 | -0.006 | 11.365 | -2.408 | -2.408 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 793 | TYR | 0 | 0.017 | 0.009 | 11.687 | -1.410 | -1.410 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 794 | VAL | 0 | 0.007 | 0.004 | 7.160 | -1.079 | -1.079 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 795 | GLU | -1 | -0.905 | -0.953 | 5.038 | -49.027 | -49.027 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 796 | SER | 0 | -0.014 | -0.005 | 6.430 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 797 | ILE | 0 | -0.010 | 0.014 | 9.097 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 798 | CYS | 0 | -0.035 | -0.018 | 5.738 | 1.171 | 1.171 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 799 | SER | 0 | -0.033 | -0.013 | 4.573 | 0.467 | 0.545 | -0.001 | -0.011 | -0.067 | 0.000 |
75 | A | 800 | ASN | 0 | -0.016 | -0.024 | 6.369 | 2.057 | 2.057 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 801 | ASN | 0 | 0.016 | 0.000 | 9.704 | 2.027 | 2.027 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 802 | PHE | 0 | 0.015 | 0.009 | 12.398 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 803 | ASP | -1 | -0.807 | -0.927 | 15.258 | -15.248 | -15.248 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 804 | SER | 0 | 0.014 | 0.003 | 17.221 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 805 | PHE | 0 | -0.048 | -0.028 | 20.329 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 806 | LEU | 0 | -0.039 | -0.013 | 14.086 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 807 | HIS | 0 | 0.037 | 0.014 | 13.449 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 808 | GLU | -1 | -0.780 | -0.850 | 18.200 | -13.777 | -13.777 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 809 | THR | 0 | -0.031 | -0.021 | 21.188 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 810 | HIS | 0 | -0.043 | 0.008 | 23.692 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 811 | GLU | -1 | -0.910 | -0.951 | 26.316 | -9.367 | -9.367 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 812 | ASN | 0 | -0.088 | -0.046 | 29.631 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 813 | LYS | 1 | 1.005 | 1.005 | 30.743 | 9.456 | 9.456 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 814 | TYR | 0 | 0.005 | -0.008 | 30.347 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 815 | GLY | 0 | 0.078 | 0.051 | 30.707 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 816 | LYS | 1 | 0.903 | 0.953 | 27.208 | 10.689 | 10.689 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 817 | GLY | 0 | 0.015 | 0.004 | 24.470 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 818 | ILE | 0 | -0.041 | -0.018 | 18.584 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 819 | TYR | 0 | -0.030 | -0.036 | 22.405 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 820 | PHE | 0 | -0.006 | 0.002 | 18.014 | -0.492 | -0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 821 | ALA | 0 | -0.008 | -0.004 | 23.114 | 0.662 | 0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 822 | LYS | 1 | 0.954 | 0.978 | 24.468 | 9.806 | 9.806 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 823 | ASP | -1 | -0.894 | -0.942 | 26.601 | -10.708 | -10.708 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 824 | ALA | 0 | 0.031 | 0.003 | 23.282 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 825 | ILE | 0 | 0.009 | -0.017 | 24.621 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 826 | TYR | 0 | -0.065 | -0.067 | 26.595 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 827 | SER | 0 | 0.068 | 0.020 | 22.267 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 828 | HIS | 0 | 0.054 | 0.049 | 23.600 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 829 | LYS | 1 | 0.907 | 0.954 | 24.547 | 10.134 | 10.134 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 830 | ASN | 0 | -0.023 | -0.006 | 26.725 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 831 | CYS | 0 | -0.051 | 0.014 | 21.049 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 832 | PRO | 0 | 0.029 | 0.014 | 22.755 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 833 | TYR | 0 | -0.028 | -0.025 | 19.621 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 834 | ASP | -1 | -0.820 | -0.917 | 22.419 | -12.855 | -12.855 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 835 | ALA | 0 | 0.102 | 0.045 | 21.392 | -0.798 | -0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 836 | LYS | 1 | 0.911 | 0.962 | 20.481 | 13.564 | 13.564 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 837 | ASN | 0 | -0.071 | -0.045 | 17.343 | -1.403 | -1.403 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 838 | VAL | 0 | -0.027 | 0.003 | 16.715 | -1.173 | -1.173 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 839 | VAL | 0 | -0.032 | -0.003 | 12.953 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 840 | MET | 0 | -0.020 | -0.006 | 16.019 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 841 | PHE | 0 | 0.005 | -0.002 | 10.218 | -1.128 | -1.128 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 842 | VAL | 0 | -0.010 | -0.007 | 15.362 | 1.445 | 1.445 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 843 | ALA | 0 | -0.001 | -0.004 | 15.561 | -1.508 | -1.508 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 844 | GLN | 0 | -0.032 | -0.018 | 17.120 | 1.760 | 1.760 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 845 | VAL | 0 | -0.006 | -0.010 | 18.916 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 846 | LEU | 0 | 0.003 | 0.012 | 21.610 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 847 | VAL | 0 | -0.016 | -0.018 | 24.356 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 848 | GLY | 0 | 0.041 | 0.039 | 27.184 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 849 | LYS | 1 | 0.833 | 0.918 | 29.937 | 8.749 | 8.749 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 850 | PHE | 0 | 0.005 | 0.004 | 31.355 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 851 | ILE | 0 | -0.038 | -0.027 | 33.195 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 852 | GLU | -1 | -0.783 | -0.891 | 34.182 | -8.475 | -8.475 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 853 | GLY | 0 | -0.016 | -0.003 | 33.363 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 854 | ASN | 0 | 0.010 | 0.010 | 34.196 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 855 | ILE | 0 | 0.050 | 0.031 | 33.876 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 856 | THR | 0 | -0.065 | -0.045 | 33.821 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 857 | TYR | 0 | 0.006 | 0.011 | 32.326 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 858 | THR | 0 | 0.009 | -0.014 | 28.764 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 859 | SER | 0 | -0.007 | 0.001 | 28.026 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 860 | PRO | 0 | 0.003 | 0.014 | 28.621 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 861 | PRO | 0 | 0.013 | 0.012 | 31.850 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 862 | PRO | 0 | 0.062 | 0.014 | 34.233 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 863 | GLN | 0 | -0.047 | -0.028 | 34.528 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 864 | PHE | 0 | -0.003 | 0.011 | 33.306 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 865 | ASP | -1 | -0.819 | -0.907 | 28.165 | -10.295 | -10.295 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 866 | SER | 0 | -0.052 | -0.040 | 27.630 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 867 | CYS | 0 | -0.071 | -0.026 | 29.150 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 868 | VAL | 0 | 0.019 | 0.017 | 29.769 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 869 | ASP | -1 | -0.794 | -0.902 | 32.004 | -9.407 | -9.407 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 870 | THR | 0 | -0.039 | -0.025 | 33.992 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 871 | ARG | 1 | 0.915 | 0.938 | 35.409 | 7.805 | 7.805 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 872 | SER | 0 | -0.017 | -0.054 | 37.241 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 873 | ASN | 0 | -0.087 | 0.005 | 35.865 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 874 | PRO | 0 | 0.026 | 0.061 | 31.825 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 875 | SER | 0 | -0.018 | -0.047 | 30.414 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 876 | VAL | 0 | -0.055 | -0.011 | 27.395 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 877 | PHE | 0 | 0.002 | -0.007 | 25.783 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 878 | VAL | 0 | -0.010 | 0.002 | 25.376 | -0.551 | -0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 879 | ILE | 0 | -0.015 | -0.013 | 21.998 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 880 | PHE | 0 | 0.042 | 0.007 | 23.506 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 881 | GLN | 0 | 0.010 | 0.009 | 21.570 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 882 | LYS | 1 | 0.873 | 0.926 | 14.627 | 16.874 | 16.874 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 883 | ASP | -1 | -0.870 | -0.941 | 17.380 | -16.067 | -16.067 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 884 | GLN | 0 | -0.090 | -0.050 | 18.848 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 885 | VAL | 0 | -0.002 | -0.001 | 16.215 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 886 | TYR | 0 | 0.023 | 0.031 | 11.493 | -1.253 | -1.253 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 887 | PRO | 0 | -0.007 | -0.003 | 11.033 | 0.701 | 0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 888 | GLN | 0 | 0.016 | 0.018 | 12.133 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 889 | TYR | 0 | -0.053 | -0.077 | 12.778 | -0.910 | -0.910 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 890 | VAL | 0 | -0.004 | 0.002 | 9.823 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 891 | ILE | 0 | -0.016 | -0.006 | 12.717 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 892 | GLU | -1 | -0.790 | -0.875 | 12.780 | -22.234 | -22.234 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 893 | TYR | 0 | -0.059 | -0.070 | 15.978 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 894 | THR | 0 | 0.001 | -0.006 | 19.777 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 895 | GLU | -1 | -0.944 | -0.966 | 22.745 | -10.829 | -10.829 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 896 | ASP | -1 | -0.968 | -0.989 | 26.456 | -11.098 | -11.098 | 0.000 | 0.000 | 0.000 | 0.000 |