![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: L7JV9
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 | OptHSide |
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 | -1804995.367731 |
---|---|
FMO2-HF: Nuclear repulsion | 1728740.869936 |
FMO2-HF: Total energy | -76254.497794 |
FMO2-MP2: Total energy | -76479.160032 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039644/ligand_interaction/ligand_F039644.png)
Ligand Interaction
![ligand interaction](./Kdata/F039644/ligand_interaction/ligand_interaction_F039644.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. |
-5.938 | -3.291 | 0.157 | -1.358 | -1.447 | 0.002 |
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 | 0.126 | 0.047 | 3.799 | -1.356 | -0.290 | -0.010 | -0.692 | -0.365 | 0.003 |
4 | A | 1693 | PHE | 0 | -0.025 | -0.002 | 6.500 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 1694 | GLN | 0 | -0.024 | -0.025 | 3.164 | -0.935 | -0.250 | 0.086 | -0.304 | -0.467 | 0.002 |
6 | A | 1695 | LEU | 0 | 0.068 | 0.060 | 4.213 | -0.499 | -0.347 | -0.001 | -0.024 | -0.127 | 0.000 |
7 | A | 1696 | LYS | 1 | 0.836 | 0.922 | 5.356 | 0.440 | 0.494 | -0.001 | -0.001 | -0.052 | 0.000 |
8 | A | 1697 | ARG | 1 | 0.924 | 0.966 | 7.998 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 1698 | GLU | -1 | -0.940 | -0.970 | 5.628 | -1.321 | -1.321 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1699 | THR | 0 | -0.012 | -0.028 | 8.385 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 1700 | ASP | -1 | -0.822 | -0.890 | 10.702 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 1701 | ASP | -1 | -0.930 | -0.983 | 11.693 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1702 | LEU | 0 | -0.086 | -0.034 | 12.405 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1703 | GLU | -1 | -0.804 | -0.915 | 14.146 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1704 | GLN | 0 | -0.059 | -0.023 | 16.235 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1705 | TRP | 0 | -0.041 | -0.035 | 16.928 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1706 | ILE | 0 | 0.008 | -0.007 | 17.238 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1707 | SER | 0 | 0.057 | 0.029 | 20.105 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1708 | GLU | -1 | -0.950 | -0.975 | 20.738 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1709 | LYS | 1 | 0.789 | 0.905 | 21.048 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1710 | GLU | -1 | -0.802 | -0.910 | 23.392 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1711 | LEU | 0 | -0.026 | 0.006 | 26.252 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1712 | VAL | 0 | -0.086 | -0.040 | 27.542 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1713 | ALA | 0 | -0.048 | -0.033 | 28.088 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1714 | SER | 0 | 0.040 | 0.011 | 29.761 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1715 | SER | 0 | -0.070 | -0.020 | 32.103 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1716 | PRO | 0 | 0.035 | 0.015 | 34.655 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1717 | GLU | -1 | -0.862 | -0.913 | 37.922 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1718 | MET | 0 | 0.014 | 0.010 | 37.506 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1719 | GLY | 0 | -0.003 | -0.004 | 41.384 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1720 | GLN | 0 | -0.073 | -0.061 | 43.663 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1721 | ASP | -1 | -0.825 | -0.906 | 46.900 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1722 | PHE | 0 | 0.033 | 0.000 | 46.800 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1723 | ASP | -1 | -0.910 | -0.924 | 46.253 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1724 | HIS | 0 | 0.041 | 0.031 | 41.513 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1725 | VAL | 0 | -0.020 | -0.013 | 42.165 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1726 | THR | 0 | -0.015 | -0.027 | 41.535 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1727 | LEU | 0 | -0.022 | -0.010 | 40.421 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1728 | LEU | 0 | -0.078 | -0.029 | 37.816 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1729 | ARG | 1 | 0.815 | 0.900 | 36.704 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1730 | ASP | -1 | -0.823 | -0.897 | 36.501 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1731 | LYS | 1 | 0.969 | 0.987 | 32.483 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1732 | PHE | 0 | 0.004 | -0.007 | 30.666 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1733 | ARG | 1 | 0.888 | 0.936 | 31.483 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1734 | ASP | -1 | -0.815 | -0.889 | 30.773 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1735 | PHE | 0 | -0.005 | 0.002 | 26.112 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1736 | ALA | 0 | 0.014 | 0.005 | 26.795 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1737 | ARG | 1 | 0.752 | 0.863 | 26.425 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1738 | GLU | -1 | -0.897 | -0.948 | 24.647 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1739 | THR | 0 | -0.019 | -0.016 | 22.361 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1740 | GLY | 0 | 0.044 | 0.016 | 21.475 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1741 | ALA | 0 | -0.043 | -0.019 | 21.309 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1742 | ILE | 0 | -0.006 | -0.011 | 17.561 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1743 | GLY | 0 | 0.009 | -0.007 | 16.955 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1744 | GLN | 0 | -0.005 | 0.000 | 16.709 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1745 | GLU | -1 | -0.936 | -0.955 | 14.235 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1746 | ARG | 1 | 0.934 | 0.969 | 12.211 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1747 | VAL | 0 | 0.062 | 0.035 | 11.943 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1748 | ASP | -1 | -0.856 | -0.905 | 13.333 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1749 | ASN | 0 | -0.108 | -0.059 | 9.312 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1750 | VAL | 0 | 0.028 | 0.021 | 8.460 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1751 | ASN | 0 | -0.006 | -0.014 | 9.696 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1752 | ALA | 0 | 0.045 | 0.019 | 11.140 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1753 | PHE | 0 | -0.090 | -0.054 | 3.217 | -0.680 | 0.010 | 0.083 | -0.337 | -0.436 | -0.003 |
65 | A | 1754 | ILE | 0 | 0.028 | 0.014 | 8.252 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1755 | GLU | -1 | -0.829 | -0.919 | 10.094 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1756 | ARG | 1 | 0.932 | 0.976 | 8.393 | 0.935 | 0.935 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1757 | LEU | 0 | -0.058 | -0.021 | 6.044 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1758 | ILE | 0 | -0.011 | -0.011 | 10.009 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1759 | ASP | -1 | -0.910 | -0.942 | 13.581 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1760 | ALA | 0 | -0.149 | -0.071 | 11.631 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1761 | GLY | 0 | -0.024 | -0.014 | 13.750 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1762 | HIS | 0 | -0.042 | -0.015 | 9.236 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1763 | SER | 0 | -0.026 | -0.046 | 12.913 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1764 | GLU | -1 | -0.907 | -0.942 | 12.085 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1765 | ALA | 0 | 0.009 | -0.002 | 13.765 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1766 | ALA | 0 | -0.008 | -0.004 | 14.705 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1767 | THR | 0 | 0.020 | 0.007 | 13.562 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1768 | ILE | 0 | -0.022 | -0.009 | 9.764 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1769 | ALA | 0 | 0.026 | 0.011 | 12.687 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1770 | GLU | -1 | -0.920 | -0.944 | 15.611 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1771 | TRP | 0 | -0.039 | -0.036 | 8.591 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1772 | LYS | 1 | 0.813 | 0.913 | 13.461 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1773 | ASP | -1 | -0.939 | -0.976 | 14.536 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1774 | GLY | 0 | 0.031 | 0.025 | 17.638 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1775 | LEU | 0 | 0.022 | 0.012 | 12.671 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1776 | ASN | 0 | -0.074 | -0.059 | 16.519 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1777 | GLU | -1 | -0.962 | -0.970 | 18.734 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1778 | MET | 0 | 0.053 | 0.030 | 19.229 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1779 | TRP | 0 | -0.064 | -0.034 | 18.676 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1780 | ALA | 0 | -0.010 | -0.007 | 20.745 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1781 | ASP | -1 | -0.843 | -0.911 | 23.867 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1782 | LEU | 0 | -0.065 | -0.036 | 21.775 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1783 | LEU | 0 | -0.046 | -0.033 | 22.939 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1784 | GLU | -1 | -0.926 | -0.949 | 26.192 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1785 | LEU | 0 | 0.017 | 0.009 | 27.709 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1786 | ILE | 0 | -0.049 | -0.032 | 25.735 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1787 | ASP | -1 | -0.901 | -0.929 | 29.848 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1788 | THR | 0 | 0.024 | -0.003 | 32.093 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1789 | ARG | 1 | 0.839 | 0.908 | 32.904 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1790 | MET | 0 | -0.006 | 0.008 | 31.590 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1791 | GLN | 0 | -0.044 | -0.028 | 35.242 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1792 | LEU | 0 | -0.011 | -0.005 | 37.474 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 1793 | LEU | 0 | -0.008 | -0.011 | 35.872 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 1794 | ALA | 0 | -0.026 | -0.002 | 39.577 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 1795 | ALA | 0 | 0.009 | 0.004 | 41.356 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 1796 | SER | 0 | -0.028 | -0.030 | 42.885 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 1797 | TYR | 0 | -0.003 | -0.006 | 42.922 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 1798 | ASP | -1 | -0.753 | -0.863 | 44.879 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 1799 | LEU | 0 | -0.016 | 0.006 | 47.362 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 1800 | HIS | 0 | -0.017 | -0.021 | 46.433 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 1801 | ARG | 1 | 0.859 | 0.936 | 48.669 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 1802 | TYR | 0 | -0.062 | -0.031 | 50.485 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 1803 | PHE | 0 | 0.036 | 0.002 | 52.428 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 1804 | TYR | 0 | -0.086 | -0.045 | 52.681 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 1805 | THR | 0 | -0.015 | -0.035 | 53.935 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 1806 | GLY | 0 | 0.040 | 0.019 | 56.300 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 1807 | ALA | 0 | -0.043 | -0.014 | 58.297 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 1808 | GLU | -1 | -0.885 | -0.926 | 57.055 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 1809 | ILE | 0 | 0.000 | -0.016 | 59.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 1810 | LEU | 0 | -0.042 | -0.012 | 62.167 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 1811 | GLY | 0 | -0.007 | -0.003 | 63.551 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 1812 | LEU | 0 | -0.031 | -0.019 | 61.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 1813 | ILE | 0 | -0.005 | -0.008 | 65.715 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 1814 | ASP | -1 | -0.868 | -0.916 | 68.086 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 1815 | GLU | -1 | -0.882 | -0.931 | 68.434 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 1816 | LYS | 1 | 0.769 | 0.867 | 69.854 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 1817 | HIS | 0 | -0.009 | -0.002 | 71.851 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 1818 | ARG | 1 | 0.750 | 0.837 | 69.105 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 1819 | GLU | -1 | -0.919 | -0.940 | 73.416 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 1820 | LEU | 0 | 0.013 | 0.016 | 76.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 1821 | PRO | 0 | -0.073 | -0.036 | 78.791 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 1835 | HIS | 0 | 0.106 | 0.058 | 81.128 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 1836 | ARG | 1 | 0.902 | 0.921 | 81.128 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 1837 | VAL | 0 | 0.009 | 0.001 | 76.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 1838 | HIS | 0 | 0.026 | 0.016 | 76.503 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 1839 | THR | 0 | 0.034 | 0.013 | 75.906 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 1840 | ALA | 0 | -0.062 | -0.034 | 72.407 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 1841 | PHE | 0 | 0.062 | 0.029 | 71.753 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 1842 | GLU | -1 | -0.892 | -0.940 | 72.810 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 1843 | ARG | 1 | 0.894 | 0.935 | 69.336 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 1844 | GLU | -1 | -0.879 | -0.908 | 67.442 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 1845 | LEU | 0 | 0.059 | 0.030 | 67.782 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 1846 | HIS | 0 | -0.003 | -0.005 | 67.398 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 1847 | LEU | 0 | -0.019 | -0.008 | 61.795 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 1848 | LEU | 0 | 0.063 | 0.035 | 63.883 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 1849 | GLY | 0 | 0.056 | 0.033 | 64.645 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 1850 | VAL | 0 | -0.054 | -0.034 | 61.313 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 1851 | GLN | 0 | 0.011 | 0.004 | 59.102 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 1852 | VAL | 0 | -0.023 | -0.013 | 60.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 1853 | GLN | 0 | -0.053 | -0.021 | 61.070 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 1854 | GLN | 0 | -0.044 | -0.022 | 55.726 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 1855 | PHE | 0 | -0.012 | -0.001 | 56.966 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 1856 | GLN | 0 | 0.026 | -0.004 | 57.922 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 1857 | ASP | -1 | -0.863 | -0.910 | 56.796 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 1858 | VAL | 0 | -0.098 | -0.052 | 52.371 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 1859 | ALA | 0 | 0.042 | 0.022 | 54.124 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 1860 | THR | 0 | -0.048 | -0.020 | 55.909 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 1861 | ARG | 1 | 0.854 | 0.917 | 48.453 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 1862 | LEU | 0 | -0.014 | -0.004 | 49.584 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 1863 | GLN | 0 | -0.004 | -0.010 | 51.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 1864 | THR | 0 | -0.100 | -0.048 | 51.410 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 1865 | ALA | 0 | -0.024 | -0.013 | 47.498 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 1866 | TYR | 0 | -0.042 | -0.028 | 46.986 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 1867 | ALA | 0 | 0.057 | 0.020 | 50.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 1868 | GLY | 0 | -0.025 | -0.021 | 53.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 1869 | GLU | -1 | -0.860 | -0.938 | 54.600 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 1870 | LYS | 1 | 0.938 | 0.979 | 47.140 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 1871 | ALA | 0 | -0.002 | 0.008 | 53.604 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 1872 | GLU | -1 | -0.783 | -0.886 | 55.322 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 1873 | ALA | 0 | -0.004 | 0.011 | 55.559 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 1874 | ILE | 0 | -0.059 | -0.032 | 52.225 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 1875 | GLN | 0 | -0.013 | 0.004 | 56.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 1876 | ASN | 0 | -0.063 | -0.042 | 60.001 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 1877 | LYS | 1 | 0.816 | 0.897 | 58.504 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 1878 | GLU | -1 | -0.851 | -0.914 | 59.903 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 1879 | GLN | 0 | 0.016 | 0.008 | 61.568 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 1880 | GLU | -1 | -0.843 | -0.896 | 63.547 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 1881 | VAL | 0 | -0.007 | -0.009 | 61.651 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 1882 | SER | 0 | -0.026 | -0.035 | 64.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 1883 | ALA | 0 | -0.009 | 0.001 | 66.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 1884 | ALA | 0 | -0.002 | 0.007 | 67.596 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 1885 | TRP | 0 | 0.017 | 0.005 | 67.511 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 1886 | GLN | 0 | -0.031 | -0.016 | 69.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 1887 | ALA | 0 | -0.002 | -0.003 | 72.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 1888 | LEU | 0 | 0.015 | 0.021 | 70.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 1889 | LEU | 0 | -0.052 | -0.046 | 71.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 1890 | ASP | -1 | -0.999 | -0.983 | 75.022 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 1891 | ALA | 0 | 0.010 | 0.012 | 77.122 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 1892 | CYS | 0 | -0.130 | -0.039 | 76.721 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 1893 | ALA | 0 | -0.039 | -0.028 | 79.020 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |