![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QVGRY
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 | 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 | 171 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1945666.747402 |
---|---|
FMO2-HF: Nuclear repulsion | 1875286.945105 |
FMO2-HF: Total energy | -70379.802297 |
FMO2-MP2: Total energy | -70585.835266 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037309/ligand_interaction/ligand_F037309.png)
Ligand Interaction
![ligand interaction](./Kdata/F037309/ligand_interaction/ligand_interaction_F037309.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. |
-132.1 | -127.986 | 29.756 | -16.337 | -17.534 | -0.161 |
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 | -0.072 | -0.064 | 2.340 | -5.347 | 0.226 | 8.496 | -5.481 | -8.587 | -0.024 |
4 | A | 729 | LYS | 1 | 0.826 | 0.910 | 2.797 | 15.594 | 17.949 | 0.392 | -1.312 | -1.435 | -0.015 |
5 | A | 730 | LEU | 0 | 0.024 | 0.008 | 4.104 | 3.074 | 3.211 | -0.001 | -0.007 | -0.129 | 0.000 |
6 | A | 731 | SER | 0 | -0.047 | -0.037 | 6.567 | 1.093 | 1.093 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 732 | GLU | -1 | -0.823 | -0.884 | 10.055 | -22.685 | -22.685 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 733 | ILE | 0 | -0.029 | -0.009 | 12.633 | 0.841 | 0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 734 | HIS | 0 | 0.046 | 0.018 | 16.083 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 735 | HIS | 0 | 0.080 | 0.019 | 18.962 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 736 | LEU | 0 | -0.010 | 0.002 | 21.468 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 737 | HIS | 0 | 0.019 | 0.023 | 19.731 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 738 | PRO | 0 | 0.069 | 0.013 | 22.405 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 739 | GLU | -1 | -0.863 | -0.894 | 17.647 | -17.382 | -17.382 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 740 | TYR | 0 | 0.029 | 0.020 | 18.094 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 741 | VAL | 0 | 0.003 | 0.008 | 20.182 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 742 | ARG | 1 | 0.994 | 1.010 | 21.149 | 14.050 | 14.050 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 743 | VAL | 0 | -0.023 | 0.000 | 17.651 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 744 | SER | 0 | 0.038 | 0.006 | 21.059 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 745 | GLU | -1 | -0.957 | -0.979 | 22.673 | -11.167 | -11.167 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 746 | HIS | 0 | -0.032 | -0.027 | 22.115 | 0.613 | 0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 747 | PHE | 0 | 0.014 | 0.003 | 20.288 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 748 | LYS | 1 | 0.946 | 0.981 | 23.429 | 12.267 | 12.267 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 749 | ALA | 0 | 0.026 | 0.034 | 26.584 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 750 | SER | 0 | -0.045 | -0.032 | 26.478 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 751 | MET | 0 | -0.048 | -0.004 | 22.399 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 752 | LYS | 1 | 0.828 | 0.903 | 26.575 | 10.167 | 10.167 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 753 | ASN | 0 | 0.012 | 0.017 | 29.157 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 754 | PHE | 0 | 0.041 | 0.018 | 23.736 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 755 | LYS | 1 | 0.789 | 0.892 | 22.849 | 12.813 | 12.813 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 756 | ILE | 0 | -0.003 | -0.007 | 17.984 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 757 | GLU | -1 | -0.794 | -0.868 | 17.098 | -14.637 | -14.637 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 758 | LYS | 1 | 0.810 | 0.881 | 12.461 | 20.106 | 20.106 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 759 | ILE | 0 | 0.033 | 0.032 | 14.312 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 760 | LYS | 1 | 0.852 | 0.915 | 8.209 | 30.128 | 30.128 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 761 | LYS | 1 | 0.897 | 0.932 | 11.516 | 19.245 | 19.245 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 762 | ILE | 0 | -0.014 | -0.007 | 7.582 | -3.316 | -3.316 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 763 | GLU | -1 | -0.838 | -0.890 | 7.855 | -23.639 | -23.639 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 764 | ASN | 0 | 0.032 | -0.007 | 7.092 | -2.178 | -2.178 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 765 | SER | 0 | 0.076 | 0.040 | 8.407 | 1.285 | 1.285 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 766 | GLU | -1 | -0.822 | -0.899 | 7.903 | -24.952 | -24.952 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 767 | LEU | 0 | -0.035 | -0.022 | 9.968 | 1.968 | 1.968 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 768 | LEU | 0 | 0.014 | 0.012 | 12.432 | 1.477 | 1.477 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 769 | ASP | -1 | -0.878 | -0.933 | 14.378 | -16.923 | -16.923 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 770 | LYS | 1 | 0.790 | 0.878 | 14.191 | 18.223 | 18.223 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 771 | PHE | 0 | -0.011 | 0.006 | 16.583 | 1.079 | 1.079 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 772 | THR | 0 | -0.007 | -0.020 | 18.096 | 1.074 | 1.074 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 773 | TRP | 0 | -0.001 | 0.002 | 20.054 | 0.960 | 0.960 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 774 | LYS | 1 | 0.890 | 0.933 | 21.204 | 13.125 | 13.125 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 775 | LYS | 1 | 0.858 | 0.911 | 21.809 | 14.128 | 14.128 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 776 | SER | 0 | -0.019 | -0.002 | 24.217 | 0.716 | 0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 777 | GLN | 0 | -0.006 | -0.012 | 25.840 | 0.855 | 0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 778 | MET | 0 | -0.064 | -0.006 | 25.797 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 779 | LYS | 1 | 0.785 | 0.896 | 28.461 | 10.460 | 10.460 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 780 | GLU | -1 | -0.743 | -0.843 | 26.263 | -11.174 | -11.174 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 781 | GLU | -1 | -0.807 | -0.884 | 24.020 | -13.259 | -13.259 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 782 | GLY | 0 | -0.022 | -0.013 | 22.252 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 783 | LYS | 1 | 0.789 | 0.876 | 23.237 | 11.849 | 11.849 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 784 | LEU | 0 | 0.007 | -0.002 | 18.983 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 785 | LEU | 0 | 0.004 | 0.022 | 20.740 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 786 | PHE | 0 | -0.015 | -0.025 | 19.388 | -1.189 | -1.189 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 787 | TYR | 0 | -0.033 | -0.050 | 15.994 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 788 | ALA | 0 | 0.046 | 0.021 | 16.507 | -1.286 | -1.286 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 789 | THR | 0 | 0.010 | -0.002 | 13.515 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 790 | SER | 0 | 0.039 | 0.031 | 14.699 | -0.701 | -0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 791 | ARG | 1 | 0.826 | 0.854 | 9.750 | 21.252 | 21.252 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 792 | ALA | 0 | -0.017 | -0.007 | 9.396 | -3.372 | -3.372 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 793 | TYR | 0 | -0.005 | 0.000 | 9.516 | -2.560 | -2.560 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 794 | VAL | 0 | 0.007 | 0.008 | 5.369 | -1.156 | -1.156 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 795 | GLU | -1 | -0.703 | -0.808 | 1.722 | -141.575 | -145.699 | 20.871 | -9.517 | -7.231 | -0.122 |
71 | A | 796 | SER | 0 | -0.023 | 0.018 | 5.081 | 1.441 | 1.508 | -0.001 | 0.000 | -0.066 | 0.000 |
72 | A | 797 | ILE | 0 | -0.003 | 0.010 | 7.884 | 0.931 | 0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 798 | CYS | 0 | -0.032 | -0.016 | 5.159 | 3.134 | 3.134 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 799 | SER | 0 | -0.031 | -0.028 | 4.330 | 2.029 | 2.135 | -0.001 | -0.020 | -0.086 | 0.000 |
75 | A | 800 | ASN | 0 | 0.010 | -0.015 | 6.162 | 3.491 | 3.491 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 801 | ASN | 0 | 0.021 | 0.003 | 9.656 | 2.624 | 2.624 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 802 | PHE | 0 | 0.040 | 0.013 | 11.951 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 803 | ASP | -1 | -0.780 | -0.890 | 14.322 | -16.847 | -16.847 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 804 | SER | 0 | 0.029 | 0.025 | 16.641 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 805 | PHE | 0 | -0.039 | -0.023 | 19.265 | 1.007 | 1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 806 | LEU | 0 | -0.022 | -0.007 | 13.189 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 807 | HIS | 0 | -0.004 | -0.017 | 12.056 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 808 | GLU | -1 | -0.793 | -0.855 | 16.622 | -14.688 | -14.688 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 809 | THR | 0 | -0.046 | -0.034 | 20.094 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 810 | HIS | 0 | -0.007 | 0.017 | 22.626 | 0.663 | 0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 811 | GLU | -1 | -0.821 | -0.895 | 25.224 | -9.801 | -9.801 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 812 | ASN | 0 | -0.029 | -0.018 | 28.622 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 813 | LYS | 1 | 0.863 | 0.913 | 29.616 | 10.075 | 10.075 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 814 | TYR | 0 | -0.004 | -0.015 | 29.345 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 815 | GLY | 0 | 0.094 | 0.063 | 29.777 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 816 | LYS | 1 | 0.860 | 0.932 | 23.400 | 12.608 | 12.608 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 817 | GLY | 0 | 0.005 | 0.008 | 23.870 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 818 | ILE | 0 | -0.058 | -0.041 | 17.692 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 819 | TYR | 0 | -0.023 | -0.038 | 21.598 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 820 | PHE | 0 | 0.008 | 0.010 | 17.215 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 821 | ALA | 0 | -0.003 | -0.004 | 22.330 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 822 | LYS | 1 | 0.885 | 0.938 | 23.876 | 9.940 | 9.940 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 823 | ASP | -1 | -0.856 | -0.912 | 26.100 | -10.963 | -10.963 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 824 | ALA | 0 | 0.047 | 0.024 | 22.513 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 825 | ILE | 0 | 0.009 | -0.011 | 23.698 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 826 | TYR | 0 | -0.058 | -0.049 | 25.983 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 827 | SER | 0 | 0.067 | 0.030 | 21.290 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 828 | HIS | 0 | 0.076 | 0.049 | 22.320 | -0.674 | -0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 829 | LYS | 1 | 0.888 | 0.951 | 23.285 | 10.523 | 10.523 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 830 | ASN | 0 | -0.041 | -0.021 | 25.162 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 831 | CYS | 0 | -0.052 | -0.001 | 19.599 | -0.492 | -0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 832 | PRO | 0 | 0.009 | 0.013 | 21.123 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 833 | TYR | 0 | 0.004 | -0.009 | 18.351 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 834 | ASP | -1 | -0.791 | -0.878 | 20.819 | -13.952 | -13.952 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 835 | ALA | 0 | 0.084 | 0.027 | 19.795 | -0.865 | -0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 836 | LYS | 1 | 0.857 | 0.916 | 19.304 | 13.653 | 13.653 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 837 | ASN | 0 | -0.022 | -0.013 | 15.834 | -1.447 | -1.447 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 838 | VAL | 0 | -0.037 | 0.003 | 15.074 | -1.492 | -1.492 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 839 | VAL | 0 | -0.028 | -0.003 | 11.467 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 840 | MET | 0 | -0.018 | 0.000 | 14.701 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 841 | PHE | 0 | 0.010 | -0.005 | 9.092 | -1.014 | -1.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 842 | VAL | 0 | -0.010 | -0.008 | 14.655 | 1.610 | 1.610 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 843 | ALA | 0 | 0.001 | 0.002 | 15.298 | -1.553 | -1.553 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 844 | GLN | 0 | -0.028 | -0.006 | 16.903 | 1.856 | 1.856 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 845 | VAL | 0 | 0.001 | -0.006 | 18.777 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 846 | LEU | 0 | -0.011 | 0.004 | 21.484 | 0.620 | 0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 847 | VAL | 0 | 0.006 | -0.001 | 24.105 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 848 | GLY | 0 | 0.019 | 0.017 | 26.641 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 849 | LYS | 1 | 0.841 | 0.920 | 29.414 | 9.024 | 9.024 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 850 | PHE | 0 | 0.008 | 0.006 | 30.725 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 851 | ILE | 0 | -0.008 | -0.017 | 32.644 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 852 | GLU | -1 | -0.741 | -0.849 | 33.558 | -8.820 | -8.820 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 853 | GLY | 0 | 0.004 | 0.001 | 32.539 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 854 | ASN | 0 | -0.003 | 0.008 | 33.182 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 855 | ILE | 0 | 0.038 | 0.028 | 32.825 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 856 | THR | 0 | -0.040 | -0.030 | 32.681 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 857 | TYR | 0 | -0.012 | 0.000 | 31.325 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 858 | THR | 0 | 0.048 | 0.010 | 28.853 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 859 | SER | 0 | -0.060 | -0.032 | 27.939 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 860 | PRO | 0 | 0.013 | 0.016 | 28.169 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 861 | PRO | 0 | 0.017 | 0.020 | 31.296 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 862 | PRO | 0 | 0.043 | 0.004 | 34.078 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 863 | GLN | 0 | -0.028 | -0.020 | 35.171 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 864 | PHE | 0 | 0.004 | 0.021 | 32.728 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 865 | ASP | -1 | -0.821 | -0.903 | 27.881 | -10.697 | -10.697 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 866 | SER | 0 | -0.073 | -0.053 | 26.848 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 867 | CYS | 0 | -0.040 | -0.011 | 28.463 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 868 | VAL | 0 | 0.005 | 0.007 | 29.050 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 869 | ASP | -1 | -0.764 | -0.885 | 31.265 | -9.924 | -9.924 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 870 | THR | 0 | -0.031 | -0.026 | 33.165 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 871 | ARG | 1 | 0.863 | 0.897 | 35.139 | 8.152 | 8.152 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 872 | SER | 0 | -0.044 | -0.013 | 36.557 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 873 | ASN | 0 | -0.047 | -0.024 | 34.896 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 874 | PRO | 0 | -0.017 | 0.032 | 31.280 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 875 | SER | 0 | -0.028 | -0.048 | 29.919 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 876 | VAL | 0 | -0.034 | -0.009 | 26.582 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 877 | PHE | 0 | -0.014 | -0.012 | 25.249 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 878 | VAL | 0 | -0.022 | 0.002 | 24.624 | -0.622 | -0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 879 | ILE | 0 | -0.013 | -0.006 | 21.588 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 880 | PHE | 0 | 0.054 | 0.010 | 22.905 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 881 | GLN | 0 | 0.018 | 0.019 | 21.426 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 882 | LYS | 1 | 0.856 | 0.917 | 14.153 | 19.188 | 19.188 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 883 | ASP | -1 | -0.799 | -0.888 | 17.520 | -16.742 | -16.742 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 884 | GLN | 0 | -0.039 | -0.030 | 18.781 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 885 | VAL | 0 | -0.001 | 0.003 | 15.947 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 886 | TYR | 0 | -0.004 | 0.005 | 11.381 | -1.026 | -1.026 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 887 | PRO | 0 | 0.001 | -0.004 | 10.920 | 0.802 | 0.802 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 888 | GLN | 0 | -0.012 | 0.008 | 11.936 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 889 | TYR | 0 | -0.049 | -0.072 | 12.723 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 890 | VAL | 0 | 0.013 | 0.016 | 8.913 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 891 | ILE | 0 | -0.007 | -0.002 | 12.252 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 892 | GLU | -1 | -0.800 | -0.871 | 11.666 | -24.350 | -24.350 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 893 | TYR | 0 | -0.066 | -0.073 | 15.229 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 894 | THR | 0 | -0.016 | -0.025 | 19.008 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 895 | GLU | -1 | -0.915 | -0.960 | 22.065 | -11.408 | -11.408 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 896 | ASP | -1 | -0.905 | -0.942 | 25.795 | -11.523 | -11.523 | 0.000 | 0.000 | 0.000 | 0.000 |