FMODB ID: JQVK9
Calculation Name: 3C4B-A-Xray372
Preferred Name:
Target Type:
Ligand Name: cysteinesulfonic acid
ligand 3-letter code: OCS
PDB ID: 3C4B
Chain ID: A
UniProt ID: Q8R418
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 | 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 | 245 |
LigandCharge | OCS=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2990697.347538 |
---|---|
FMO2-HF: Nuclear repulsion | 2892232.919304 |
FMO2-HF: Total energy | -98464.428233 |
FMO2-MP2: Total energy | -98754.00254 |
3D Structure
Ligand structure
Ligand Interaction
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:1638:ASP)
Summations of interaction energy for
fragment #1(A:1638:ASP)
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. |
-155.621 | -156.01 | 31.286 | -16.222 | -14.675 | 0.169 |
Interaction energy analysis for fragmet #1(A:1638:ASP)
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 | 1640 | GLU | -1 | -0.833 | -0.915 | 2.635 | 33.138 | 37.019 | 1.232 | -2.329 | -2.784 | 0.020 |
4 | A | 1641 | LYS | 1 | 0.844 | 0.903 | 1.682 | -153.125 | -158.209 | 30.021 | -13.451 | -11.485 | 0.146 |
5 | A | 1642 | THR | 0 | -0.017 | 0.003 | 3.437 | -13.480 | -12.666 | 0.033 | -0.442 | -0.406 | 0.003 |
6 | A | 1643 | LEU | 0 | 0.018 | -0.001 | 5.839 | -5.837 | -5.837 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 1644 | ASN | 0 | -0.071 | -0.052 | 6.076 | -8.080 | -8.080 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 1645 | HIS | 0 | 0.002 | 0.008 | 8.024 | -2.934 | -2.934 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 1646 | LEU | 0 | -0.024 | -0.012 | 9.749 | -2.952 | -2.952 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1647 | ILE | 0 | -0.032 | -0.021 | 11.053 | -2.299 | -2.299 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 1648 | SER | 0 | -0.020 | 0.003 | 12.494 | -1.345 | -1.345 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 1649 | GLY | 0 | 0.008 | 0.004 | 14.663 | -0.811 | -0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1650 | PHE | 0 | -0.029 | -0.030 | 16.181 | -1.126 | -1.126 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1651 | GLU | -1 | -0.862 | -0.925 | 16.332 | 17.372 | 17.372 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1652 | THR | 0 | -0.047 | -0.031 | 19.562 | -0.867 | -0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1653 | PHE | 0 | 0.028 | 0.021 | 21.462 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1654 | GLU | -1 | -0.742 | -0.853 | 18.721 | 16.518 | 16.518 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1655 | LYS | 1 | 0.889 | 0.934 | 22.497 | -13.419 | -13.419 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1656 | LYS | 1 | 0.817 | 0.924 | 25.205 | -10.847 | -10.847 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1657 | ILE | 0 | -0.011 | -0.006 | 23.583 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1658 | ASN | 0 | -0.058 | -0.017 | 26.820 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1659 | TYR | 0 | -0.018 | -0.036 | 21.656 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1660 | ARG | 1 | 0.909 | 0.963 | 17.234 | -16.200 | -16.200 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1661 | PHE | 0 | 0.016 | 0.001 | 17.303 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1662 | LYS | 1 | 0.803 | 0.894 | 17.290 | -13.359 | -13.359 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1663 | ASN | 0 | -0.002 | 0.000 | 13.106 | 2.630 | 2.630 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1664 | LYS | 1 | 0.815 | 0.875 | 11.945 | -19.790 | -19.790 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1665 | ALA | 0 | 0.058 | 0.039 | 11.417 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1666 | TYR | 0 | -0.024 | -0.017 | 13.009 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1667 | LEU | 0 | 0.002 | 0.012 | 16.422 | -0.918 | -0.918 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1668 | LEU | 0 | 0.032 | 0.009 | 11.851 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1669 | GLN | 0 | -0.019 | 0.003 | 15.637 | -1.571 | -1.571 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1670 | ALA | 0 | 0.027 | 0.009 | 17.304 | -0.753 | -0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1671 | PHE | 0 | 0.001 | 0.006 | 19.186 | -0.846 | -0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1672 | THR | 0 | -0.027 | -0.005 | 15.803 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1673 | HIS | 0 | 0.074 | 0.059 | 18.604 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1674 | ALA | 0 | 0.042 | 0.020 | 19.260 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1675 | SER | 0 | -0.049 | -0.039 | 19.601 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1676 | TYR | 0 | -0.020 | -0.017 | 14.029 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1677 | HIS | 0 | 0.058 | 0.021 | 14.503 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1678 | TYR | 0 | -0.046 | -0.023 | 12.282 | 0.780 | 0.780 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1679 | ASN | 0 | -0.025 | -0.024 | 10.731 | 3.378 | 3.378 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1680 | THR | 0 | -0.001 | 0.006 | 7.366 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1681 | ILE | 0 | -0.050 | -0.028 | 6.266 | 1.350 | 1.350 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1682 | THR | 0 | -0.072 | -0.033 | 9.080 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1683 | ASP | -1 | -0.837 | -0.901 | 12.781 | 14.639 | 14.639 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1684 | OCS | -1 | -0.871 | -0.925 | 16.193 | 13.692 | 13.692 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1685 | TYR | 0 | -0.066 | -0.047 | 18.609 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1686 | GLN | 0 | 0.027 | -0.010 | 21.528 | -0.826 | -0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1687 | ARG | 1 | 0.852 | 0.925 | 20.136 | -14.600 | -14.600 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1688 | LEU | 0 | -0.033 | -0.015 | 19.953 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1689 | GLU | -1 | -0.854 | -0.940 | 24.420 | 10.524 | 10.524 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1690 | PHE | 0 | -0.020 | -0.001 | 27.042 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1691 | LEU | 0 | -0.042 | -0.021 | 25.832 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1692 | GLY | 0 | 0.029 | -0.005 | 28.052 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1693 | ASP | -1 | -0.871 | -0.883 | 29.289 | 8.813 | 8.813 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1694 | ALA | 0 | 0.023 | 0.012 | 32.509 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1695 | ILE | 0 | -0.036 | -0.019 | 28.895 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1696 | LEU | 0 | -0.016 | -0.010 | 31.433 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1697 | ASP | -1 | -0.769 | -0.868 | 34.462 | 7.666 | 7.666 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1698 | TYR | 0 | -0.003 | 0.017 | 36.036 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1699 | LEU | 0 | -0.026 | -0.019 | 33.225 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1700 | ILE | 0 | 0.017 | 0.006 | 36.598 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1701 | THR | 0 | -0.053 | -0.052 | 39.705 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 1702 | LYS | 1 | 0.830 | 0.902 | 40.061 | -7.905 | -7.905 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1703 | HIS | 0 | 0.026 | 0.013 | 41.151 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1704 | LEU | 0 | -0.030 | -0.025 | 43.069 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1705 | TYR | 0 | -0.087 | -0.052 | 45.641 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1706 | GLU | -1 | -0.874 | -0.915 | 43.987 | 7.180 | 7.180 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1707 | ASP | -1 | -0.749 | -0.816 | 47.679 | 6.389 | 6.389 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1708 | PRO | 0 | 0.035 | 0.003 | 48.970 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1709 | ARG | 1 | 0.712 | 0.797 | 48.287 | -6.650 | -6.650 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1710 | GLN | 0 | -0.114 | -0.064 | 52.852 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1711 | HIS | 0 | 0.015 | 0.014 | 49.634 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1712 | SER | 0 | -0.054 | -0.035 | 53.516 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1713 | PRO | 0 | 0.051 | 0.002 | 52.778 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1714 | GLY | 0 | -0.008 | 0.012 | 52.137 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1715 | VAL | 0 | 0.067 | 0.040 | 51.703 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1716 | LEU | 0 | -0.002 | 0.002 | 48.281 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1717 | THR | 0 | -0.030 | -0.022 | 47.748 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1718 | ASP | -1 | -0.894 | -0.941 | 47.537 | 6.299 | 6.299 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1719 | LEU | 0 | -0.028 | -0.017 | 46.496 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1720 | ARG | 1 | 0.868 | 0.919 | 41.641 | -7.319 | -7.319 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1721 | SER | 0 | -0.021 | -0.012 | 42.760 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1722 | ALA | 0 | -0.037 | -0.017 | 43.250 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1723 | LEU | 0 | -0.034 | -0.023 | 40.899 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1724 | VAL | 0 | -0.031 | -0.009 | 37.413 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1725 | ASN | 0 | -0.001 | 0.003 | 38.015 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1726 | ASN | 0 | 0.043 | 0.018 | 32.193 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1727 | THR | 0 | 0.080 | 0.039 | 35.419 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1728 | ILE | 0 | -0.023 | 0.006 | 37.539 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1729 | PHE | 0 | 0.038 | 0.014 | 32.998 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1730 | ALA | 0 | 0.046 | 0.025 | 32.796 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1731 | SER | 0 | -0.074 | -0.051 | 33.645 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1732 | LEU | 0 | -0.010 | -0.009 | 34.180 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1733 | ALA | 0 | 0.016 | 0.012 | 29.454 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1734 | VAL | 0 | 0.004 | 0.001 | 30.299 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1735 | LYS | 1 | 0.893 | 0.966 | 32.111 | -8.526 | -8.526 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1736 | TYR | 0 | -0.071 | -0.045 | 30.239 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1737 | ASP | -1 | -0.814 | -0.898 | 27.726 | 10.821 | 10.821 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1738 | TYR | 0 | 0.039 | 0.006 | 25.837 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1739 | HIS | 0 | 0.091 | 0.032 | 25.189 | 0.634 | 0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1740 | LYS | 1 | 0.828 | 0.911 | 25.241 | -10.519 | -10.519 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 1741 | TYR | 0 | -0.032 | -0.016 | 20.763 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 1742 | PHE | 0 | 0.010 | 0.015 | 20.505 | 0.876 | 0.876 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 1743 | LYS | 1 | 0.875 | 0.952 | 16.461 | -16.568 | -16.568 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 1744 | ALA | 0 | 0.036 | 0.011 | 19.555 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 1745 | VAL | 0 | -0.017 | -0.011 | 18.628 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 1746 | SER | 0 | 0.023 | -0.007 | 21.652 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 1747 | PRO | 0 | 0.034 | 0.019 | 25.217 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 1748 | GLU | -1 | -0.899 | -0.950 | 27.638 | 9.099 | 9.099 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 1749 | LEU | 0 | 0.014 | 0.018 | 26.146 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 1750 | PHE | 0 | -0.037 | -0.036 | 22.990 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 1751 | HIS | 0 | -0.017 | 0.017 | 28.648 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 1752 | VAL | 0 | 0.021 | 0.011 | 32.132 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 1753 | ILE | 0 | -0.047 | -0.033 | 27.694 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 1754 | ASP | -1 | -0.915 | -0.955 | 30.840 | 9.849 | 9.849 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 1755 | ASP | -1 | -0.876 | -0.943 | 33.054 | 8.102 | 8.102 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 1756 | PHE | 0 | -0.025 | -0.024 | 34.321 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 1757 | VAL | 0 | -0.054 | -0.038 | 31.835 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 1758 | LYS | 1 | 0.835 | 0.907 | 35.207 | -7.678 | -7.678 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 1759 | PHE | 0 | 0.041 | 0.034 | 38.060 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 1760 | GLN | 0 | 0.013 | 0.012 | 37.429 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 1761 | LEU | 0 | -0.031 | -0.013 | 35.693 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 1762 | GLU | -1 | -0.778 | -0.870 | 39.667 | 7.253 | 7.253 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 1763 | LYS | 1 | 0.825 | 0.915 | 41.673 | -7.660 | -7.660 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 1764 | ASN | 0 | -0.136 | -0.079 | 40.607 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 1765 | GLU | -1 | -1.030 | -0.996 | 43.160 | 6.910 | 6.910 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 1784 | GLU | -1 | -0.939 | -0.989 | 43.380 | 7.199 | 7.199 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 1785 | ASP | -1 | -0.962 | -0.984 | 44.575 | 6.638 | 6.638 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 1786 | ILE | 0 | -0.027 | 0.000 | 39.090 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 1787 | GLU | -1 | -0.892 | -0.944 | 36.123 | 8.416 | 8.416 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 1788 | VAL | 0 | 0.004 | -0.009 | 35.554 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 1789 | PRO | 0 | 0.013 | 0.017 | 31.062 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 1790 | LYS | 1 | 0.897 | 0.933 | 31.962 | -8.518 | -8.518 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 1791 | ALA | 0 | 0.052 | 0.043 | 26.671 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 1792 | MET | 0 | -0.043 | -0.014 | 26.530 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 1793 | GLY | 0 | 0.016 | 0.001 | 29.879 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 1794 | ASP | -1 | -0.773 | -0.878 | 27.455 | 10.476 | 10.476 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 1795 | ILE | 0 | -0.006 | -0.005 | 24.138 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 1796 | PHE | 0 | -0.016 | 0.003 | 26.288 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 1797 | GLH | 0 | -0.054 | -0.050 | 28.660 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 1798 | SER | 0 | 0.014 | -0.005 | 23.567 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 1799 | LEU | 0 | -0.014 | -0.010 | 22.358 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 1800 | ALA | 0 | 0.030 | 0.025 | 24.491 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 1801 | GLY | 0 | 0.021 | 0.010 | 25.584 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 1802 | ALA | 0 | -0.019 | -0.010 | 20.471 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 1803 | ILE | 0 | 0.013 | 0.006 | 21.852 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 1804 | TYR | 0 | 0.021 | 0.026 | 23.922 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 1805 | MET | 0 | -0.027 | -0.014 | 20.544 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 1806 | ASP | -1 | -0.739 | -0.845 | 18.577 | 16.607 | 16.607 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 1807 | SER | 0 | -0.058 | -0.045 | 21.016 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 1808 | GLY | 0 | -0.044 | -0.021 | 23.588 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 1809 | MET | 0 | -0.038 | -0.021 | 25.054 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 1810 | SER | 0 | 0.000 | 0.013 | 27.445 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 1811 | LEU | 0 | 0.039 | 0.005 | 29.498 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 1812 | GLU | -1 | -0.880 | -0.936 | 32.000 | 9.462 | 9.462 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 1813 | VAL | 0 | -0.006 | -0.002 | 26.566 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 1814 | VAL | 0 | 0.023 | 0.015 | 27.810 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 1815 | TRP | 0 | 0.013 | -0.002 | 29.714 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 1816 | GLN | 0 | -0.037 | -0.021 | 31.131 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 1817 | VAL | 0 | -0.008 | 0.008 | 27.044 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 1818 | TYR | 0 | 0.008 | -0.035 | 27.638 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 1819 | TYR | 0 | -0.005 | 0.007 | 32.293 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 1820 | PRO | 0 | -0.011 | -0.007 | 33.620 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 1821 | MET | 0 | -0.046 | -0.006 | 29.064 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 1822 | MET | 0 | 0.037 | 0.021 | 34.686 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 1823 | GLN | 0 | -0.006 | 0.001 | 37.158 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 1824 | PRO | 0 | 0.020 | 0.009 | 38.859 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 1825 | LEU | 0 | 0.024 | 0.019 | 39.392 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 1826 | ILE | 0 | 0.018 | 0.007 | 39.152 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 1827 | GLU | -1 | -0.807 | -0.846 | 42.949 | 6.479 | 6.479 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 1828 | LYS | 1 | 0.924 | 0.957 | 45.048 | -6.852 | -6.852 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 1829 | PHE | 0 | -0.010 | -0.020 | 43.983 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 1830 | SER | 0 | -0.047 | -0.041 | 46.271 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 1831 | ALA | 0 | -0.045 | -0.021 | 48.785 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 1832 | ASN | 0 | -0.061 | -0.030 | 50.428 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 1833 | VAL | 0 | 0.014 | 0.040 | 50.389 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 1834 | PRO | 0 | -0.012 | -0.016 | 53.087 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 1835 | ARG | 1 | 0.852 | 0.898 | 55.708 | -5.595 | -5.595 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 1836 | SER | 0 | -0.014 | -0.005 | 57.102 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 1837 | PRO | 0 | -0.021 | -0.017 | 58.728 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 1838 | VAL | 0 | -0.025 | -0.030 | 61.516 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 1839 | ARG | 1 | 0.920 | 0.976 | 56.927 | -5.593 | -5.593 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 1840 | GLU | -1 | -0.774 | -0.893 | 60.240 | 5.151 | 5.151 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 1841 | LEU | 0 | -0.049 | -0.027 | 61.491 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 1842 | LEU | 0 | -0.034 | -0.037 | 62.554 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 1843 | GLU | -1 | -0.756 | -0.828 | 57.767 | 5.575 | 5.575 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 1844 | MET | 0 | -0.055 | -0.018 | 62.195 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 1845 | GLU | -1 | -0.906 | -0.929 | 65.499 | 4.515 | 4.515 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 1846 | PRO | 0 | 0.007 | 0.023 | 64.307 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 1847 | GLU | -1 | -0.911 | -0.962 | 66.259 | 4.728 | 4.728 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 1848 | THR | 0 | 0.011 | -0.042 | 69.442 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 1849 | ALA | 0 | -0.019 | 0.012 | 68.388 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 1850 | LYS | 1 | 0.885 | 0.945 | 69.355 | -4.500 | -4.500 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 1851 | PHE | 0 | -0.039 | -0.027 | 66.290 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 1852 | SER | 0 | 0.031 | 0.018 | 70.809 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 1853 | PRO | 0 | 0.028 | -0.003 | 71.911 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 1854 | ALA | 0 | -0.033 | -0.013 | 70.076 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 1855 | GLU | -1 | -0.721 | -0.826 | 72.196 | 4.117 | 4.117 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 1856 | ARG | 1 | 0.951 | 0.981 | 74.278 | -4.089 | -4.089 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 1857 | THR | 0 | -0.062 | -0.061 | 74.685 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 1858 | TYR | 0 | 0.035 | -0.002 | 76.920 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 1859 | ASP | -1 | -0.788 | -0.851 | 75.194 | 4.306 | 4.306 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 1860 | GLY | 0 | 0.014 | 0.015 | 73.738 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 1861 | LYS | 1 | 0.806 | 0.898 | 70.692 | -4.368 | -4.368 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 1862 | VAL | 0 | 0.003 | 0.002 | 68.825 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 1863 | ARG | 1 | 0.797 | 0.859 | 71.319 | -4.134 | -4.134 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 1864 | VAL | 0 | -0.003 | -0.005 | 69.113 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 1865 | THR | 0 | 0.007 | -0.004 | 72.390 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 1866 | VAL | 0 | -0.016 | 0.000 | 69.491 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 1867 | GLU | -1 | -0.803 | -0.895 | 72.479 | 4.068 | 4.068 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 1868 | VAL | 0 | 0.026 | 0.010 | 71.321 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 1869 | VAL | 0 | 0.039 | 0.006 | 73.912 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 1870 | GLY | 0 | 0.036 | 0.026 | 75.817 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 1871 | LYS | 1 | 0.851 | 0.930 | 74.326 | -4.349 | -4.349 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 1872 | GLY | 0 | 0.025 | 0.028 | 77.369 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 1873 | LYS | 1 | 0.813 | 0.895 | 76.485 | -3.995 | -3.995 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 1874 | PHE | 0 | 0.016 | 0.009 | 73.085 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 1875 | LYS | 1 | 0.929 | 0.968 | 73.851 | -4.111 | -4.111 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 1876 | GLY | 0 | -0.002 | -0.009 | 70.692 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 1877 | VAL | 0 | -0.008 | -0.014 | 71.236 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 1878 | GLY | 0 | 0.004 | -0.001 | 67.807 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 1879 | ARG | 1 | 1.013 | 1.008 | 61.120 | -5.169 | -5.169 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 1880 | SER | 0 | 0.068 | 0.034 | 62.614 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 1881 | TYR | 0 | 0.089 | 0.043 | 65.326 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 1882 | ARG | 1 | 0.996 | 1.000 | 56.726 | -5.625 | -5.625 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 1883 | ILE | 0 | 0.005 | -0.002 | 62.227 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 1884 | ALA | 0 | 0.005 | 0.007 | 64.406 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 1885 | LYS | 1 | 0.992 | 0.999 | 64.102 | -5.030 | -5.030 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 1886 | SER | 0 | 0.011 | 0.009 | 62.296 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 1887 | ALA | 0 | -0.027 | -0.026 | 64.625 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 1888 | ALA | 0 | 0.009 | 0.005 | 67.702 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 1889 | ALA | 0 | 0.034 | 0.010 | 65.555 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 1890 | ARG | 1 | 0.963 | 0.996 | 62.397 | -5.049 | -5.049 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 1891 | ARG | 1 | 0.837 | 0.912 | 67.153 | -4.467 | -4.467 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 1892 | ALA | 0 | 0.045 | 0.033 | 69.729 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 1893 | LEU | 0 | -0.003 | 0.004 | 64.219 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 1894 | ARG | 1 | 0.955 | 0.978 | 68.481 | -4.597 | -4.597 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 1895 | SER | 0 | -0.007 | 0.005 | 70.383 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 1896 | LEU | 0 | 0.001 | -0.011 | 69.054 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 1897 | LYS | 1 | 0.848 | 0.923 | 64.796 | -4.938 | -4.938 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 1898 | ALA | 0 | -0.035 | -0.006 | 70.159 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 1899 | ASN | 0 | -0.022 | -0.004 | 73.107 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 1900 | GLN | 0 | 0.033 | 0.030 | 74.955 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |