![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 37QML
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 | 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 | 191 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1806565.132816 |
---|---|
FMO2-HF: Nuclear repulsion | 1730311.665425 |
FMO2-HF: Total energy | -76253.467391 |
FMO2-MP2: Total energy | -76478.203024 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039645/ligand_interaction/ligand_F039645.png)
Ligand Interaction
![ligand interaction](./Kdata/F039645/ligand_interaction/ligand_interaction_F039645.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. |
-5.84 | -3.463 | 0.108 | -1.196 | -1.287 | 0.003 |
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 | 0.125 | 0.049 | 3.790 | -1.523 | -0.475 | -0.009 | -0.680 | -0.360 | 0.002 |
4 | A | 1693 | PHE | 0 | -0.038 | -0.008 | 6.455 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 1694 | GLN | 0 | -0.019 | -0.023 | 3.174 | -0.889 | -0.240 | 0.076 | -0.271 | -0.453 | 0.002 |
6 | A | 1695 | LEU | 0 | 0.073 | 0.059 | 4.161 | -0.474 | -0.317 | -0.001 | -0.025 | -0.130 | 0.000 |
7 | A | 1696 | LYS | 1 | 0.842 | 0.925 | 5.328 | 0.545 | 0.601 | -0.001 | -0.001 | -0.054 | 0.000 |
8 | A | 1697 | ARG | 1 | 0.920 | 0.959 | 7.875 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 1698 | GLU | -1 | -0.928 | -0.961 | 5.526 | -1.353 | -1.353 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1699 | THR | 0 | -0.014 | -0.020 | 8.368 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 1700 | ASP | -1 | -0.813 | -0.895 | 10.688 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 1701 | ASP | -1 | -0.946 | -0.984 | 11.596 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1702 | LEU | 0 | -0.078 | -0.034 | 12.464 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1703 | GLU | -1 | -0.810 | -0.922 | 14.142 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1704 | GLN | 0 | -0.017 | 0.005 | 16.221 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1705 | TRP | 0 | -0.071 | -0.048 | 16.909 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1706 | ILE | 0 | -0.014 | -0.017 | 17.285 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1707 | SER | 0 | 0.036 | 0.025 | 20.103 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1708 | GLU | -1 | -0.987 | -0.997 | 21.171 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1709 | LYS | 1 | 0.864 | 0.937 | 22.008 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1710 | GLU | -1 | -0.818 | -0.919 | 23.911 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1711 | LEU | 0 | -0.016 | -0.002 | 26.250 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1712 | VAL | 0 | -0.105 | -0.046 | 27.454 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1713 | ALA | 0 | -0.052 | -0.036 | 28.148 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1714 | SER | 0 | 0.048 | 0.029 | 29.871 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1715 | SER | 0 | -0.100 | -0.031 | 32.102 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1716 | PRO | 0 | 0.041 | 0.004 | 34.654 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1717 | GLU | -1 | -0.867 | -0.923 | 37.909 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1718 | MET | 0 | 0.008 | -0.003 | 37.729 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1719 | GLY | 0 | 0.012 | 0.004 | 41.391 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1720 | GLN | 0 | -0.047 | -0.037 | 43.669 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1721 | ASP | -1 | -0.840 | -0.917 | 46.901 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1722 | PHE | 0 | 0.030 | -0.003 | 46.811 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1723 | ASP | -1 | -0.903 | -0.913 | 46.422 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1724 | HIS | 0 | 0.037 | 0.044 | 41.515 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1725 | VAL | 0 | -0.027 | -0.017 | 42.238 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1726 | THR | 0 | -0.042 | -0.046 | 41.551 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1727 | LEU | 0 | -0.008 | -0.005 | 40.335 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1728 | LEU | 0 | -0.076 | -0.032 | 37.651 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1729 | ARG | 1 | 0.876 | 0.959 | 36.718 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1730 | ASP | -1 | -0.871 | -0.947 | 36.521 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1731 | LYS | 1 | 0.965 | 0.979 | 32.761 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1732 | PHE | 0 | 0.004 | -0.004 | 30.635 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1733 | ARG | 1 | 0.901 | 0.942 | 31.502 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1734 | ASP | -1 | -0.873 | -0.932 | 30.767 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1735 | PHE | 0 | 0.013 | 0.008 | 26.167 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1736 | ALA | 0 | 0.019 | 0.016 | 26.815 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1737 | ARG | 1 | 0.858 | 0.942 | 26.450 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1738 | GLU | -1 | -0.972 | -0.992 | 24.621 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1739 | THR | 0 | -0.024 | -0.032 | 22.393 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1740 | GLY | 0 | 0.043 | 0.018 | 21.498 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1741 | ALA | 0 | -0.037 | -0.017 | 21.339 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1742 | ILE | 0 | -0.005 | -0.008 | 17.554 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1743 | GLY | 0 | 0.005 | -0.011 | 16.983 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1744 | GLN | 0 | -0.006 | -0.010 | 16.734 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1745 | GLU | -1 | -0.941 | -0.954 | 14.292 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1746 | ARG | 1 | 0.893 | 0.947 | 12.460 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1747 | VAL | 0 | 0.053 | 0.030 | 11.970 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1748 | ASP | -1 | -0.846 | -0.901 | 13.362 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1749 | ASN | 0 | -0.048 | -0.021 | 9.337 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1750 | VAL | 0 | 0.010 | 0.011 | 8.436 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1751 | ASN | 0 | -0.043 | -0.028 | 9.722 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1752 | ALA | 0 | 0.076 | 0.034 | 11.089 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1753 | PHE | 0 | -0.097 | -0.062 | 3.357 | -0.572 | -0.105 | 0.043 | -0.219 | -0.290 | -0.001 |
65 | A | 1754 | ILE | 0 | 0.013 | 0.006 | 8.251 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1755 | GLU | -1 | -0.873 | -0.951 | 10.093 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1756 | ARG | 1 | 0.927 | 0.981 | 8.418 | 0.933 | 0.933 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1757 | LEU | 0 | -0.057 | -0.021 | 6.086 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1758 | ILE | 0 | -0.010 | -0.011 | 10.009 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1759 | ASP | -1 | -0.910 | -0.940 | 13.581 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1760 | ALA | 0 | -0.147 | -0.072 | 11.664 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1761 | GLY | 0 | -0.025 | -0.015 | 13.751 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1762 | HIS | 0 | -0.031 | -0.004 | 9.065 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1763 | SER | 0 | -0.004 | -0.015 | 12.913 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1764 | GLU | -1 | -0.943 | -0.986 | 12.105 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1765 | ALA | 0 | 0.009 | -0.004 | 13.763 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1766 | ALA | 0 | -0.006 | -0.001 | 14.704 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1767 | THR | 0 | 0.030 | 0.015 | 12.940 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1768 | ILE | 0 | -0.049 | -0.019 | 9.787 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1769 | ALA | 0 | 0.025 | 0.008 | 12.674 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1770 | GLU | -1 | -0.923 | -0.938 | 15.608 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1771 | TRP | 0 | -0.020 | -0.032 | 8.462 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1772 | LYS | 1 | 0.904 | 0.966 | 13.462 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1773 | ASP | -1 | -0.960 | -0.983 | 14.538 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1774 | GLY | 0 | 0.031 | 0.023 | 17.634 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1775 | LEU | 0 | 0.030 | 0.019 | 12.776 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1776 | ASN | 0 | -0.084 | -0.073 | 16.518 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1777 | GLU | -1 | -0.961 | -0.968 | 18.743 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1778 | MET | 0 | 0.051 | 0.035 | 19.235 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1779 | TRP | 0 | -0.078 | -0.038 | 18.721 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1780 | ALA | 0 | -0.010 | -0.011 | 20.755 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1781 | ASP | -1 | -0.822 | -0.898 | 23.879 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1782 | LEU | 0 | -0.049 | -0.033 | 21.881 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1783 | LEU | 0 | -0.050 | -0.037 | 23.057 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1784 | GLU | -1 | -0.927 | -0.949 | 26.208 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1785 | LEU | 0 | 0.015 | 0.001 | 27.518 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1786 | ILE | 0 | -0.064 | -0.040 | 25.687 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1787 | ASP | -1 | -0.913 | -0.937 | 29.862 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1788 | THR | 0 | 0.047 | 0.015 | 32.111 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1789 | ARG | 1 | 0.866 | 0.939 | 32.888 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1790 | MET | 0 | -0.033 | -0.007 | 31.615 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1791 | GLN | 0 | -0.045 | -0.027 | 35.260 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1792 | LEU | 0 | -0.008 | -0.004 | 37.578 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 1793 | LEU | 0 | -0.004 | -0.012 | 35.925 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 1794 | ALA | 0 | -0.037 | -0.006 | 39.602 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 1795 | ALA | 0 | 0.027 | 0.018 | 41.375 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 1796 | SER | 0 | -0.032 | -0.043 | 42.823 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 1797 | TYR | 0 | -0.005 | -0.002 | 42.963 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 1798 | ASP | -1 | -0.886 | -0.964 | 44.897 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 1799 | LEU | 0 | -0.035 | -0.005 | 47.376 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 1800 | HIS | 0 | -0.008 | -0.014 | 46.360 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 1801 | ARG | 1 | 0.902 | 0.980 | 48.573 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 1802 | TYR | 0 | -0.077 | -0.047 | 50.504 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 1803 | PHE | 0 | 0.043 | 0.001 | 52.539 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 1804 | TYR | 0 | -0.029 | -0.004 | 52.619 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 1805 | THR | 0 | -0.004 | -0.017 | 54.024 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 1806 | GLY | 0 | 0.036 | 0.021 | 56.321 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 1807 | ALA | 0 | -0.032 | -0.010 | 58.311 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 1808 | GLU | -1 | -0.940 | -0.964 | 57.008 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 1809 | ILE | 0 | -0.004 | -0.020 | 59.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 1810 | LEU | 0 | -0.042 | -0.013 | 62.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 1811 | GLY | 0 | 0.006 | 0.004 | 63.569 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 1812 | LEU | 0 | -0.036 | -0.022 | 61.545 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 1813 | ILE | 0 | -0.017 | -0.012 | 65.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 1814 | ASP | -1 | -0.909 | -0.945 | 68.106 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 1815 | GLU | -1 | -0.897 | -0.959 | 68.404 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 1816 | LYS | 1 | 0.841 | 0.954 | 69.571 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 1817 | HIS | 0 | -0.023 | -0.011 | 71.875 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 1818 | ARG | 1 | 0.788 | 0.885 | 69.163 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 1819 | GLU | -1 | -0.960 | -0.964 | 72.900 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 1820 | LEU | 0 | 0.007 | 0.012 | 76.831 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 1821 | PRO | 0 | -0.073 | -0.036 | 78.790 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 1835 | HIS | 0 | 0.085 | 0.033 | 81.156 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 1836 | ARG | 1 | 0.926 | 0.946 | 81.117 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 1837 | VAL | 0 | 0.014 | 0.007 | 76.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 1838 | HIS | 0 | 0.019 | 0.013 | 76.535 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 1839 | THR | 0 | 0.015 | -0.001 | 75.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 1840 | ALA | 0 | -0.058 | -0.029 | 72.407 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 1841 | PHE | 0 | 0.098 | 0.042 | 71.784 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 1842 | GLU | -1 | -0.886 | -0.939 | 72.840 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 1843 | ARG | 1 | 0.917 | 0.941 | 69.366 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 1844 | GLU | -1 | -0.926 | -0.944 | 67.689 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 1845 | LEU | 0 | 0.032 | 0.008 | 67.812 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 1846 | HIS | 0 | 0.021 | -0.003 | 67.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 1847 | LEU | 0 | -0.026 | -0.010 | 61.901 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 1848 | LEU | 0 | 0.061 | 0.034 | 63.838 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 1849 | GLY | 0 | 0.044 | 0.031 | 64.672 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 1850 | VAL | 0 | -0.040 | -0.027 | 61.296 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 1851 | GLN | 0 | 0.025 | 0.011 | 59.459 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 1852 | VAL | 0 | -0.030 | -0.018 | 60.546 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 1853 | GLN | 0 | -0.046 | -0.008 | 61.454 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 1854 | GLN | 0 | -0.006 | 0.001 | 54.833 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 1855 | PHE | 0 | -0.036 | -0.022 | 56.803 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 1856 | GLN | 0 | 0.021 | -0.004 | 57.943 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 1857 | ASP | -1 | -0.862 | -0.919 | 56.816 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 1858 | VAL | 0 | -0.130 | -0.068 | 52.418 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 1859 | ALA | 0 | 0.053 | 0.024 | 54.144 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 1860 | THR | 0 | -0.044 | -0.007 | 55.927 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 1861 | ARG | 1 | 0.946 | 0.973 | 48.514 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 1862 | LEU | 0 | -0.029 | -0.015 | 49.617 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 1863 | GLN | 0 | 0.013 | -0.006 | 51.549 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 1864 | THR | 0 | -0.101 | -0.040 | 51.219 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 1865 | ALA | 0 | -0.011 | -0.007 | 47.521 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 1866 | TYR | 0 | -0.040 | -0.027 | 47.240 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 1867 | ALA | 0 | 0.055 | 0.019 | 50.991 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 1868 | GLY | 0 | -0.028 | -0.023 | 53.604 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 1869 | GLU | -1 | -0.861 | -0.935 | 54.643 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 1870 | LYS | 1 | 0.933 | 0.972 | 47.083 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 1871 | ALA | 0 | 0.003 | 0.009 | 53.610 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 1872 | GLU | -1 | -0.858 | -0.926 | 55.331 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 1873 | ALA | 0 | -0.019 | -0.004 | 55.548 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 1874 | ILE | 0 | -0.056 | -0.038 | 52.272 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 1875 | GLN | 0 | 0.000 | 0.020 | 56.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 1876 | ASN | 0 | 0.025 | 0.016 | 60.014 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 1877 | LYS | 1 | 0.850 | 0.940 | 58.408 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 1878 | GLU | -1 | -0.805 | -0.887 | 59.898 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 1879 | GLN | 0 | 0.036 | 0.012 | 61.584 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 1880 | GLU | -1 | -0.936 | -0.959 | 63.708 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 1881 | VAL | 0 | -0.003 | -0.010 | 61.670 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 1882 | SER | 0 | -0.048 | -0.062 | 64.896 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 1883 | ALA | 0 | -0.003 | 0.004 | 66.926 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 1884 | ALA | 0 | 0.000 | 0.009 | 67.640 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 1885 | TRP | 0 | 0.015 | 0.001 | 67.565 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 1886 | GLN | 0 | -0.018 | -0.012 | 69.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 1887 | ALA | 0 | 0.000 | -0.004 | 72.393 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 1888 | LEU | 0 | 0.005 | 0.017 | 70.707 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 1889 | LEU | 0 | -0.069 | -0.055 | 71.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 1890 | ASP | -1 | -1.002 | -0.982 | 75.046 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 1891 | ALA | 0 | 0.033 | 0.021 | 77.177 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 1892 | CYS | 0 | -0.129 | -0.042 | 77.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 1893 | ALA | 0 | -0.045 | -0.029 | 79.045 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |