![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 9MGR2
Calculation Name: 3EDU-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3EDU
Chain ID: A
UniProt ID: P11277
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 191 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1807151.325708 |
---|---|
FMO2-HF: Nuclear repulsion | 1730896.367583 |
FMO2-HF: Total energy | -76254.958125 |
FMO2-MP2: Total energy | -76479.435644 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039643/ligand_interaction/ligand_F039643.png)
Ligand Interaction
![ligand interaction](./Kdata/F039643/ligand_interaction/ligand_interaction_F039643.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:1690:GLY)
Summations of interaction energy for
fragment #1(A:1690:GLY)
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. |
-6.321 | -3.567 | 0.615 | -1.452 | -1.919 | 0 |
Interaction energy analysis for fragmet #1(A:1690:GLY)
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 | 1692 | LEU | 0 | 0.098 | 0.036 | 3.810 | -1.216 | -0.283 | -0.005 | -0.514 | -0.414 | 0.001 |
4 | A | 1693 | PHE | 0 | -0.018 | 0.003 | 6.525 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 1694 | GLN | 0 | -0.009 | -0.013 | 2.523 | -1.428 | -0.592 | 0.443 | -0.496 | -0.784 | 0.002 |
6 | A | 1695 | LEU | 0 | 0.039 | 0.043 | 4.107 | -0.530 | -0.362 | -0.001 | -0.031 | -0.136 | 0.000 |
7 | A | 1696 | LYS | 1 | 0.918 | 0.977 | 5.364 | 0.601 | 0.652 | -0.001 | -0.001 | -0.050 | 0.000 |
8 | A | 1697 | ARG | 1 | 0.815 | 0.907 | 7.473 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 1698 | GLU | -1 | -0.938 | -0.980 | 5.984 | -1.452 | -1.452 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1699 | THR | 0 | 0.009 | -0.002 | 8.207 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 1700 | ASP | -1 | -0.801 | -0.886 | 10.923 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 1701 | ASP | -1 | -0.925 | -0.974 | 11.383 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1702 | LEU | 0 | -0.070 | -0.034 | 12.562 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1703 | GLU | -1 | -0.832 | -0.926 | 14.265 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1704 | GLN | 0 | -0.066 | -0.023 | 16.361 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1705 | TRP | 0 | -0.011 | -0.005 | 16.666 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1706 | ILE | 0 | 0.026 | 0.012 | 17.390 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1707 | SER | 0 | 0.078 | 0.028 | 20.119 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1708 | GLU | -1 | -0.931 | -0.953 | 20.118 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1709 | LYS | 1 | 0.767 | 0.869 | 20.358 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1710 | GLU | -1 | -0.802 | -0.911 | 23.060 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1711 | LEU | 0 | -0.023 | 0.008 | 26.268 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1712 | VAL | 0 | -0.071 | -0.035 | 27.782 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1713 | ALA | 0 | -0.029 | -0.020 | 28.390 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1714 | SER | 0 | 0.012 | -0.008 | 29.804 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1715 | SER | 0 | -0.050 | -0.009 | 32.175 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1716 | PRO | 0 | 0.030 | 0.010 | 34.597 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1717 | GLU | -1 | -0.861 | -0.917 | 37.855 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1718 | MET | 0 | 0.018 | 0.015 | 37.174 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1719 | GLY | 0 | -0.006 | 0.000 | 41.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1720 | GLN | 0 | -0.073 | -0.054 | 43.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1721 | ASP | -1 | -0.836 | -0.914 | 46.939 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1722 | PHE | 0 | 0.025 | 0.002 | 46.892 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1723 | ASP | -1 | -0.909 | -0.930 | 45.896 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1724 | HIS | 0 | 0.038 | 0.022 | 41.866 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1725 | VAL | 0 | -0.004 | -0.006 | 42.298 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1726 | THR | 0 | -0.032 | -0.025 | 41.621 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1727 | LEU | 0 | -0.014 | -0.013 | 40.298 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1728 | LEU | 0 | -0.070 | -0.022 | 37.784 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1729 | ARG | 1 | 0.813 | 0.885 | 36.773 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1730 | ASP | -1 | -0.814 | -0.879 | 36.408 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1731 | LYS | 1 | 0.986 | 0.993 | 32.685 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1732 | PHE | 0 | 0.005 | -0.002 | 31.050 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1733 | ARG | 1 | 0.889 | 0.933 | 31.707 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1734 | ASP | -1 | -0.846 | -0.908 | 30.968 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1735 | PHE | 0 | -0.014 | -0.007 | 26.352 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1736 | ALA | 0 | 0.024 | 0.017 | 26.900 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1737 | ARG | 1 | 0.707 | 0.825 | 26.729 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1738 | GLU | -1 | -0.826 | -0.895 | 24.528 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1739 | THR | 0 | -0.035 | -0.023 | 22.579 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1740 | GLY | 0 | 0.029 | 0.013 | 21.776 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1741 | ALA | 0 | -0.028 | -0.016 | 21.695 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1742 | ILE | 0 | -0.010 | -0.012 | 17.622 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1743 | GLY | 0 | 0.011 | 0.002 | 17.050 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1744 | GLN | 0 | -0.006 | -0.004 | 16.930 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1745 | GLU | -1 | -0.951 | -0.964 | 14.611 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1746 | ARG | 1 | 0.879 | 0.934 | 11.738 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1747 | VAL | 0 | 0.055 | 0.030 | 12.329 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1748 | ASP | -1 | -0.848 | -0.903 | 14.084 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1749 | ASN | 0 | -0.117 | -0.068 | 9.919 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1750 | VAL | 0 | 0.037 | 0.026 | 8.762 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1751 | ASN | 0 | -0.001 | -0.004 | 10.225 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1752 | ALA | 0 | 0.067 | 0.036 | 11.517 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1753 | PHE | 0 | -0.120 | -0.074 | 3.019 | -0.744 | 0.022 | 0.179 | -0.410 | -0.535 | -0.003 |
65 | A | 1754 | ILE | 0 | 0.027 | 0.007 | 8.230 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1755 | GLU | -1 | -0.841 | -0.919 | 10.189 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1756 | ARG | 1 | 0.949 | 0.980 | 8.578 | 0.769 | 0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1757 | LEU | 0 | -0.057 | -0.019 | 6.171 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1758 | ILE | 0 | -0.011 | -0.007 | 10.231 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1759 | ASP | -1 | -0.927 | -0.958 | 13.928 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1760 | ALA | 0 | -0.123 | -0.061 | 11.700 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1761 | GLY | 0 | -0.029 | -0.011 | 13.778 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1762 | HIS | 0 | -0.030 | -0.008 | 9.679 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1763 | SER | 0 | -0.032 | -0.047 | 13.306 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1764 | GLU | -1 | -0.870 | -0.922 | 11.820 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1765 | ALA | 0 | 0.001 | 0.005 | 13.672 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1766 | ALA | 0 | -0.004 | -0.006 | 14.574 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1767 | THR | 0 | -0.015 | -0.018 | 14.021 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1768 | ILE | 0 | -0.016 | -0.011 | 9.737 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1769 | ALA | 0 | 0.010 | 0.006 | 12.862 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1770 | GLU | -1 | -0.934 | -0.963 | 15.826 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1771 | TRP | 0 | -0.028 | -0.028 | 8.997 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1772 | LYS | 1 | 0.800 | 0.900 | 14.206 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1773 | ASP | -1 | -0.876 | -0.946 | 14.935 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1774 | GLY | 0 | 0.025 | 0.025 | 18.005 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1775 | LEU | 0 | 0.014 | 0.004 | 13.113 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1776 | ASN | 0 | -0.075 | -0.046 | 16.988 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1777 | GLU | -1 | -0.979 | -0.971 | 19.342 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1778 | MET | 0 | 0.052 | 0.022 | 19.768 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1779 | TRP | 0 | -0.065 | -0.036 | 19.129 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1780 | ALA | 0 | -0.012 | -0.006 | 21.196 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1781 | ASP | -1 | -0.852 | -0.917 | 24.501 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1782 | LEU | 0 | -0.059 | -0.032 | 21.956 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1783 | LEU | 0 | -0.034 | -0.018 | 23.503 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1784 | GLU | -1 | -0.919 | -0.951 | 26.643 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1785 | LEU | 0 | -0.001 | 0.005 | 27.863 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1786 | ILE | 0 | -0.040 | -0.028 | 25.908 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1787 | ASP | -1 | -0.889 | -0.924 | 30.084 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1788 | THR | 0 | 0.019 | -0.005 | 32.559 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1789 | ARG | 1 | 0.820 | 0.898 | 33.034 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1790 | MET | 0 | 0.001 | 0.010 | 31.990 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1791 | GLN | 0 | -0.058 | -0.043 | 35.630 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1792 | LEU | 0 | -0.010 | -0.004 | 37.748 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 1793 | LEU | 0 | -0.007 | -0.007 | 36.032 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 1794 | ALA | 0 | -0.034 | -0.006 | 39.834 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 1795 | ALA | 0 | 0.020 | 0.002 | 41.646 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 1796 | SER | 0 | -0.031 | -0.023 | 43.062 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 1797 | TYR | 0 | 0.006 | -0.008 | 43.150 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 1798 | ASP | -1 | -0.761 | -0.853 | 45.071 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 1799 | LEU | 0 | 0.014 | 0.018 | 47.616 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 1800 | HIS | 0 | -0.031 | -0.023 | 46.669 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 1801 | ARG | 1 | 0.853 | 0.926 | 48.778 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 1802 | TYR | 0 | -0.069 | -0.019 | 50.648 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 1803 | PHE | 0 | 0.038 | -0.005 | 52.441 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 1804 | TYR | 0 | -0.094 | -0.056 | 53.006 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 1805 | THR | 0 | -0.016 | -0.044 | 54.035 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 1806 | GLY | 0 | 0.044 | 0.020 | 56.454 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 1807 | ALA | 0 | -0.045 | -0.017 | 58.468 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 1808 | GLU | -1 | -0.904 | -0.929 | 57.276 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 1809 | ILE | 0 | 0.013 | 0.001 | 59.592 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 1810 | LEU | 0 | -0.010 | 0.000 | 62.362 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 1811 | GLY | 0 | -0.016 | 0.000 | 63.659 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 1812 | LEU | 0 | -0.038 | -0.021 | 61.856 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 1813 | ILE | 0 | -0.007 | -0.014 | 65.897 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 1814 | ASP | -1 | -0.876 | -0.921 | 68.216 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 1815 | GLU | -1 | -0.844 | -0.907 | 68.743 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 1816 | LYS | 1 | 0.748 | 0.853 | 70.153 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 1817 | HIS | 0 | -0.001 | 0.010 | 72.074 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 1818 | ARG | 1 | 0.726 | 0.827 | 68.882 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 1819 | GLU | -1 | -0.928 | -0.942 | 73.628 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 1820 | LEU | 0 | 0.018 | 0.008 | 76.875 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 1821 | PRO | 0 | -0.075 | -0.032 | 78.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 1835 | HIS | 0 | 0.123 | 0.060 | 81.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 1836 | ARG | 1 | 0.900 | 0.929 | 81.336 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 1837 | VAL | 0 | 0.028 | 0.005 | 76.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 1838 | HIS | 0 | -0.021 | 0.000 | 76.587 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 1839 | THR | 0 | 0.050 | 0.011 | 76.251 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 1840 | ALA | 0 | -0.073 | -0.032 | 72.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 1841 | PHE | 0 | 0.070 | 0.035 | 72.027 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 1842 | GLU | -1 | -0.856 | -0.917 | 72.750 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 1843 | ARG | 1 | 0.889 | 0.933 | 69.770 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 1844 | GLU | -1 | -0.864 | -0.915 | 67.708 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 1845 | LEU | 0 | 0.059 | 0.036 | 67.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 1846 | HIS | 0 | -0.018 | -0.012 | 67.825 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 1847 | LEU | 0 | -0.038 | -0.022 | 62.142 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 1848 | LEU | 0 | 0.047 | 0.021 | 64.314 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 1849 | GLY | 0 | 0.055 | 0.028 | 65.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 1850 | VAL | 0 | -0.076 | -0.035 | 61.468 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 1851 | GLN | 0 | -0.010 | -0.007 | 59.336 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 1852 | VAL | 0 | 0.012 | 0.002 | 60.718 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 1853 | GLN | 0 | -0.045 | -0.020 | 61.310 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 1854 | GLN | 0 | -0.035 | -0.020 | 55.904 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 1855 | PHE | 0 | 0.001 | 0.004 | 57.317 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 1856 | GLN | 0 | 0.037 | 0.005 | 58.192 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 1857 | ASP | -1 | -0.869 | -0.911 | 57.024 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 1858 | VAL | 0 | -0.077 | -0.041 | 52.801 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 1859 | ALA | 0 | 0.048 | 0.023 | 54.268 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 1860 | THR | 0 | -0.044 | -0.019 | 56.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 1861 | ARG | 1 | 0.846 | 0.898 | 49.131 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 1862 | LEU | 0 | -0.013 | 0.004 | 49.641 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 1863 | GLN | 0 | -0.023 | -0.031 | 51.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 1864 | THR | 0 | -0.109 | -0.055 | 51.579 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 1865 | ALA | 0 | -0.011 | 0.000 | 47.539 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 1866 | TYR | 0 | -0.043 | -0.033 | 46.889 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 1867 | ALA | 0 | 0.043 | 0.016 | 50.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 1868 | GLY | 0 | -0.015 | -0.015 | 53.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 1869 | GLU | -1 | -0.871 | -0.937 | 54.459 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 1870 | LYS | 1 | 0.926 | 0.977 | 47.124 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 1871 | ALA | 0 | -0.007 | 0.009 | 53.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 1872 | GLU | -1 | -0.783 | -0.882 | 55.663 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 1873 | ALA | 0 | -0.003 | 0.008 | 55.789 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 1874 | ILE | 0 | -0.065 | -0.030 | 52.581 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 1875 | GLN | 0 | -0.011 | -0.004 | 57.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 1876 | ASN | 0 | -0.065 | -0.047 | 60.459 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 1877 | LYS | 1 | 0.813 | 0.884 | 58.589 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 1878 | GLU | -1 | -0.846 | -0.903 | 60.257 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 1879 | GLN | 0 | 0.017 | 0.012 | 61.840 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 1880 | GLU | -1 | -0.837 | -0.895 | 63.480 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 1881 | VAL | 0 | -0.004 | -0.001 | 61.920 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 1882 | SER | 0 | -0.034 | -0.042 | 65.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 1883 | ALA | 0 | -0.011 | 0.000 | 67.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 1884 | ALA | 0 | 0.008 | 0.008 | 67.864 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 1885 | TRP | 0 | 0.017 | 0.007 | 67.694 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 1886 | GLN | 0 | -0.022 | -0.015 | 69.766 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 1887 | ALA | 0 | -0.007 | -0.006 | 72.760 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 1888 | LEU | 0 | 0.020 | 0.018 | 70.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 1889 | LEU | 0 | -0.028 | -0.026 | 72.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 1890 | ASP | -1 | -0.990 | -0.982 | 75.370 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 1891 | ALA | 0 | -0.013 | -0.004 | 77.436 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 1892 | CYS | 0 | -0.123 | -0.049 | 76.503 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 1893 | ALA | 0 | -0.069 | -0.030 | 79.097 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |