![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4N79N
Calculation Name: 3A2J-A-Other267
Preferred Name: Vitamin D receptor
Target Type: SINGLE PROTEIN
Ligand Name: (1s,3r,5z,7e,20s,23s)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one
ligand 3-letter code: TEJ
PDB ID: 3A2J
Chain ID: A
ChEMBL ID: CHEMBL1977
UniProt ID: P11473
Base Structure: Fitting by using GROMACS 2018
Registration Date: 2021-07-02
Reference: https://doi.org/10.1016/j.bpc.2020.106540
Modeling method
Optimization | AMBER18:AMBER14SB |
---|---|
Restraint | OptAll |
Protonation | PROPKA |
Complement | Insert 2 amino acids from other VDR structure(1DB1). |
Water | Shell water (8 angstrom) from ligand. |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 267 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -3723343.833325 |
---|---|
FMO2-HF: Nuclear repulsion | 3617754.178403 |
FMO2-HF: Total energy | -105589.654922 |
FMO2-MP2: Total energy | -105893.47148 |
3D Structure
Ligand structure
MOL
![ligand structure](./Kdata/F014861/ligand_interaction/ligand_F014861.png)
Ligand Interaction
![ligand interaction](./Kdata/F014861/ligand_interaction/ligand_interaction_F014861.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. |
-150.755 | -96.085 | 135.105 | -47.212 | -142.569 | 0.032 |
Interactive mode: IFIE and PIEDA for fragment #258(:258:MOL )
Summations of interaction energy for
fragment #258(:258:MOL )
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. |
-150.755 | -96.085 | 135.105 | -47.212 | -142.569 | -0.032 |
Interaction energy analysis for fragmet #258(:258:MOL )
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | 1 | ACE | 0 | -0.760 | -0.719 | 35.801 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 | |
2 | 2 | ASP | -1 | -0.694 | -0.895 | 35.813 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 | |
3 | 3 | SER | 0 | 0.425 | 0.545 | 30.621 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
4 | 4 | LEU | 0 | 0.099 | 0.099 | 32.622 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | ARG | 1 | 0.884 | 0.927 | 29.051 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | PRO | 0 | 0.006 | 0.023 | 29.804 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LYS | 1 | 0.990 | 0.974 | 28.669 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LEU | 0 | 0.012 | 0.007 | 22.460 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | SER | 0 | 0.029 | 0.028 | 26.161 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLU | -1 | -0.850 | -0.934 | 25.413 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLU | -1 | -0.876 | -0.933 | 23.444 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | GLN | 0 | 0.045 | 0.017 | 22.144 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | GLN | 0 | -0.072 | -0.055 | 20.755 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | ARG | 1 | 0.976 | 0.991 | 20.117 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | ILE | 0 | 0.019 | 0.017 | 17.460 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ILE | 0 | 0.000 | -0.003 | 16.203 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | ALA | 0 | -0.016 | -0.006 | 15.126 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | ILE | 0 | -0.002 | -0.004 | 14.821 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | LEU | 0 | 0.020 | 0.013 | 12.144 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | LEU | 0 | 0.006 | -0.003 | 10.400 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 | |
21 | 21 | ASP | -1 | -0.863 | -0.901 | 10.031 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
22 | 22 | ALA | 0 | 0.034 | 0.005 | 9.962 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 | |
23 | 23 | HIS | 0 | -0.015 | -0.002 | 4.903 | 1.444 | 1.444 | 0.000 | 0.000 | 0.000 | 0.000 | |
24 | 24 | HIS | 1 | 0.841 | 0.892 | 5.377 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
25 | 25 | LYS | 1 | 0.850 | 0.917 | 7.401 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 | |
26 | 26 | THR | 0 | -0.052 | -0.023 | 4.513 | 0.247 | 0.388 | -0.001 | -0.031 | -0.110 | 0.000 | |
27 | 27 | TYR | 0 | 0.108 | 0.026 | 2.045 | -12.052 | -8.886 | 14.792 | -5.589 | -12.368 | -0.045 | |
28 | 28 | ASP | -1 | -0.751 | -0.797 | 3.139 | -1.890 | -2.187 | 0.055 | 0.694 | -0.452 | -0.001 | |
29 | 29 | PRO | 0 | -0.031 | -0.008 | 4.214 | -2.111 | -1.736 | 0.000 | -0.044 | -0.332 | 0.000 | |
30 | 30 | THR | 0 | -0.051 | -0.053 | 5.728 | 0.709 | 0.709 | 0.000 | 0.000 | 0.000 | 0.000 | |
31 | 31 | TYR | 0 | 0.002 | -0.016 | 2.468 | -2.797 | -0.345 | 2.143 | -1.290 | -3.305 | -0.014 | |
32 | 32 | SER | 0 | -0.013 | -0.015 | 5.459 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 | |
33 | 33 | ASP | -1 | -0.731 | -0.837 | 5.474 | -3.606 | -3.606 | 0.000 | 0.000 | 0.000 | 0.000 | |
34 | 34 | PHE | 0 | 0.012 | -0.023 | 2.368 | -3.093 | -1.105 | 2.207 | -0.929 | -3.267 | -0.005 | |
35 | 35 | CYS | 0 | -0.062 | -0.014 | 8.024 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 | |
36 | 36 | GLN | 0 | -0.033 | -0.014 | 9.886 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 | |
37 | 37 | PHE | 0 | -0.056 | -0.007 | 5.123 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 | |
38 | 38 | ARG | 1 | 0.804 | 0.887 | 6.307 | 2.458 | 2.458 | 0.000 | 0.000 | 0.000 | 0.000 | |
39 | 39 | PRO | 0 | 0.028 | 0.002 | 10.407 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 | |
40 | 40 | PRO | 0 | -0.009 | -0.001 | 8.444 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 | |
41 | 41 | VAL | 0 | 0.033 | 0.018 | 9.967 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 | |
42 | 42 | ARG | 1 | 0.802 | 0.895 | 7.372 | 1.263 | 1.263 | 0.000 | 0.000 | 0.000 | 0.000 | |
43 | 43 | VAL | 0 | -0.007 | 0.008 | 11.447 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 | |
44 | 44 | ASN | 0 | -0.022 | -0.028 | 13.687 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 | |
45 | 45 | ASP | -1 | -0.840 | -0.914 | 11.778 | 1.308 | 1.308 | 0.000 | 0.000 | 0.000 | 0.000 | |
46 | 46 | GLY | 0 | 0.025 | 0.031 | 14.693 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 | |
47 | 47 | GLY | 0 | -0.019 | -0.019 | 12.504 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 | |
48 | 48 | GLY | 0 | 0.050 | 0.031 | 10.539 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 | |
49 | 49 | SER | 0 | 0.014 | 0.016 | 11.147 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 | |
50 | 50 | VAL | 0 | 0.055 | 0.034 | 10.761 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 | |
51 | 51 | THR | 0 | 0.006 | -0.006 | 11.429 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 | |
52 | 52 | LEU | 0 | -0.007 | 0.003 | 12.766 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 | |
53 | 53 | GLU | -1 | -0.875 | -0.959 | 7.641 | 2.601 | 2.601 | 0.000 | 0.000 | 0.000 | 0.000 | |
54 | 54 | LEU | 0 | 0.010 | -0.010 | 8.083 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
55 | 55 | SER | 0 | -0.039 | 0.006 | 9.876 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 | |
56 | 56 | GLN | 0 | -0.025 | -0.017 | 11.368 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 | |
57 | 57 | LEU | 0 | -0.041 | -0.013 | 5.896 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 | |
58 | 58 | SER | 0 | 0.022 | -0.011 | 7.017 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 | |
59 | 59 | MET | 0 | -0.027 | -0.003 | 5.578 | -0.749 | -0.749 | 0.000 | 0.000 | 0.000 | 0.000 | |
60 | 60 | LEU | 0 | -0.020 | -0.001 | 2.372 | -2.103 | -1.332 | 2.834 | -0.651 | -2.953 | 0.001 | |
61 | 61 | PRO | 0 | -0.003 | -0.008 | 4.066 | -1.229 | -1.021 | 0.000 | -0.010 | -0.197 | 0.000 | |
62 | 62 | HIS | 0 | -0.003 | 0.009 | 6.213 | -0.743 | -0.743 | 0.000 | 0.000 | 0.000 | 0.000 | |
63 | 63 | LEU | 0 | 0.012 | 0.001 | 2.387 | -4.090 | -1.431 | 3.494 | -1.194 | -4.959 | 0.005 | |
64 | 64 | ALA | 0 | 0.000 | 0.006 | 2.185 | -5.070 | -3.139 | 5.219 | -2.861 | -4.289 | 0.004 | |
65 | 65 | ASP | -1 | -0.770 | -0.864 | 3.200 | -2.512 | -3.657 | 0.027 | 2.060 | -0.942 | -0.003 | |
66 | 66 | LEU | 0 | 0.005 | 0.018 | 2.247 | -4.843 | -1.336 | 3.672 | -1.255 | -5.924 | 0.006 | |
67 | 67 | VAL | 0 | -0.013 | 0.000 | 2.168 | -5.218 | -3.232 | 5.700 | -1.548 | -6.138 | 0.001 | |
68 | 68 | SER | 0 | 0.042 | 0.032 | 3.894 | 1.898 | 2.347 | 0.001 | -0.122 | -0.329 | 0.000 | |
69 | 69 | TYR | 0 | -0.100 | -0.082 | 2.186 | -0.018 | -0.082 | 3.200 | -0.785 | -2.352 | 0.000 | |
70 | 70 | SER | 0 | 0.000 | -0.016 | 1.842 | -13.863 | -13.219 | 9.300 | -4.572 | -5.372 | -0.031 | |
71 | 71 | ILE | 0 | 0.002 | 0.013 | 3.837 | 4.152 | 4.769 | 0.001 | -0.177 | -0.442 | 0.000 | |
72 | 72 | GLN | 0 | -0.008 | 0.006 | 6.761 | 0.740 | 0.740 | 0.000 | 0.000 | 0.000 | 0.000 | |
73 | 73 | LYS | 1 | 0.806 | 0.924 | 2.115 | 1.678 | 2.168 | 1.692 | -0.583 | -1.599 | -0.001 | |
74 | 74 | VAL | 0 | 0.009 | 0.000 | 4.126 | -0.290 | 0.063 | 0.000 | -0.069 | -0.284 | 0.000 | |
75 | 75 | ILE | 0 | 0.024 | 0.006 | 6.390 | -0.838 | -0.838 | 0.000 | 0.000 | 0.000 | 0.000 | |
76 | 76 | GLY | 0 | -0.012 | -0.007 | 8.241 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 | |
77 | 77 | PHE | 0 | -0.039 | -0.027 | 6.912 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 | |
78 | 78 | ALA | 0 | 0.035 | 0.009 | 8.833 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 | |
79 | 79 | LYS | 1 | 0.913 | 0.957 | 11.625 | -0.806 | -0.806 | 0.000 | 0.000 | 0.000 | 0.000 | |
80 | 80 | MET | 0 | -0.072 | -0.024 | 9.484 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 | |
81 | 81 | ILE | 0 | -0.019 | 0.017 | 12.222 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 | |
82 | 82 | PRO | 0 | -0.049 | -0.037 | 15.043 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 | |
83 | 83 | GLY | 0 | 0.061 | 0.028 | 18.746 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
84 | 84 | PHE | 0 | 0.036 | 0.020 | 15.089 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
85 | 85 | ARG | 1 | 0.895 | 0.933 | 15.311 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 | |
86 | 86 | ASP | -1 | -0.923 | -0.950 | 19.655 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 | |
87 | 87 | LEU | 0 | -0.028 | 0.014 | 19.123 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
88 | 88 | THR | 0 | 0.026 | -0.018 | 22.725 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 | |
89 | 89 | SER | 0 | -0.013 | -0.031 | 21.525 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 | |
90 | 90 | GLU | -1 | -0.909 | -0.940 | 20.942 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 | |
91 | 91 | ASP | -1 | -0.702 | -0.821 | 19.811 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 | |
92 | 92 | GLN | 0 | -0.103 | -0.067 | 17.269 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 | |
93 | 93 | ILE | 0 | -0.022 | -0.006 | 15.256 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
94 | 94 | VAL | 0 | 0.037 | 0.017 | 15.087 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 | |
95 | 95 | LEU | 0 | 0.021 | 0.035 | 15.556 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
96 | 96 | LEU | 0 | -0.051 | 0.008 | 10.617 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 | |
97 | 97 | LYS | 1 | 0.889 | 0.943 | 11.080 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 | |
98 | 98 | SER | 0 | -0.029 | -0.026 | 10.625 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
99 | 99 | SER | 0 | -0.005 | -0.036 | 10.502 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 | |
100 | 100 | ALA | 0 | 0.019 | 0.010 | 8.280 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 | |
101 | 101 | ILE | 0 | 0.028 | 0.016 | 2.421 | -0.862 | 0.514 | 1.123 | -0.354 | -2.144 | -0.002 | |
102 | 102 | GLU | -1 | -0.702 | -0.820 | 4.426 | 1.263 | 1.491 | 0.000 | -0.014 | -0.214 | 0.000 | |
103 | 103 | VAL | 0 | 0.014 | 0.001 | 6.271 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 | |
104 | 104 | ILE | 0 | 0.003 | 0.013 | 2.225 | -2.030 | 0.688 | 4.345 | -1.555 | -5.508 | 0.012 | |
105 | 105 | MET | 0 | -0.039 | 0.007 | 2.118 | -1.950 | -0.095 | 3.958 | -1.139 | -4.675 | 0.000 | |
106 | 106 | LEU | 0 | -0.012 | -0.005 | 3.676 | -0.220 | -0.068 | 0.005 | 0.106 | -0.263 | 0.000 | |
107 | 107 | ARG | 1 | 0.805 | 0.874 | 1.976 | -25.598 | -24.854 | 8.244 | -3.208 | -5.780 | 0.032 | |
108 | 108 | SER | 0 | -0.002 | -0.011 | 2.247 | -8.553 | -3.898 | 5.862 | -3.544 | -6.973 | 0.007 | |
109 | 109 | ASN | 0 | -0.049 | -0.043 | 3.401 | -1.926 | -1.885 | 0.049 | 0.727 | -0.817 | 0.002 | |
110 | 110 | GLU | -1 | -0.854 | -0.917 | 4.022 | -1.205 | -0.925 | -0.001 | -0.025 | -0.255 | 0.000 | |
111 | 111 | SER | 0 | 0.031 | 0.007 | 1.805 | -11.620 | -13.989 | 10.973 | -4.248 | -4.356 | 0.026 | |
112 | 112 | PHE | 0 | -0.030 | -0.005 | 4.511 | -2.038 | -1.688 | 0.000 | -0.033 | -0.318 | 0.000 | |
113 | 113 | THR | 0 | -0.012 | -0.020 | 6.772 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 | |
114 | 114 | MET | 0 | -0.061 | -0.042 | 10.352 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 | |
115 | 115 | ASP | -1 | -0.883 | -0.910 | 12.574 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 | |
116 | 116 | ASP | -1 | -0.802 | -0.878 | 10.461 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 | |
117 | 117 | MET | 0 | -0.070 | -0.013 | 9.345 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 | |
118 | 118 | SER | 0 | -0.040 | -0.043 | 6.250 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 | |
119 | 119 | TRP | 0 | 0.019 | -0.008 | 2.510 | -10.928 | -3.378 | 4.768 | -2.366 | -9.952 | -0.021 | |
120 | 120 | THR | 0 | -0.031 | -0.011 | 4.590 | -1.174 | -0.943 | -0.001 | -0.013 | -0.218 | 0.000 | |
121 | 121 | CYS | 0 | -0.036 | -0.004 | 2.764 | -0.266 | -2.166 | 6.286 | -1.317 | -3.070 | -0.005 | |
122 | 122 | GLY | 0 | 0.048 | 0.036 | 5.344 | -0.395 | -0.319 | -0.001 | -0.005 | -0.070 | 0.000 | |
123 | 123 | ASN | 0 | -0.025 | -0.022 | 8.982 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
124 | 124 | GLN | 0 | -0.013 | -0.017 | 10.252 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 | |
125 | 125 | ASP | -1 | -0.867 | -0.928 | 10.040 | -1.330 | -1.330 | 0.000 | 0.000 | 0.000 | 0.000 | |
126 | 126 | TYR | 0 | 0.052 | 0.011 | 5.517 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 | |
127 | 127 | LYS | 1 | 0.795 | 0.912 | 5.769 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 | |
128 | 128 | TYR | 0 | 0.033 | 0.005 | 2.601 | -2.769 | 0.561 | 1.415 | -0.907 | -3.837 | -0.006 | |
129 | 129 | ARG | 1 | 0.957 | 0.974 | 4.825 | 0.160 | 0.326 | -0.001 | -0.007 | -0.159 | 0.000 | |
130 | 130 | VAL | 0 | 0.078 | 0.025 | 5.517 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 | |
131 | 131 | SER | 0 | -0.008 | -0.024 | 6.856 | 0.783 | 0.783 | 0.000 | 0.000 | 0.000 | 0.000 | |
132 | 132 | ASP | -1 | -0.823 | -0.887 | 5.325 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
133 | 133 | VAL | 0 | -0.002 | -0.002 | 2.175 | -2.768 | -1.608 | 5.402 | -1.306 | -5.256 | 0.004 | |
134 | 134 | THR | 0 | 0.023 | 0.006 | 3.370 | 4.549 | 5.388 | 0.113 | -0.270 | -0.682 | -0.001 | |
135 | 135 | LYS | 1 | 0.776 | 0.876 | 5.871 | -1.180 | -1.180 | 0.000 | 0.000 | 0.000 | 0.000 | |
136 | 136 | ALA | 0 | -0.048 | -0.018 | 2.173 | -3.482 | -3.522 | 3.025 | -1.004 | -1.981 | 0.005 | |
137 | 137 | GLY | 0 | 0.019 | -0.001 | 3.962 | -0.934 | -0.528 | 0.008 | -0.136 | -0.277 | 0.000 | |
138 | 138 | PHE | 0 | -0.032 | -0.001 | 2.193 | -11.833 | -7.382 | 8.240 | -3.095 | -9.596 | -0.011 | |
139 | 139 | SER | 0 | 0.092 | 0.020 | 4.641 | -0.659 | -0.519 | 0.000 | -0.013 | -0.126 | 0.000 | |
140 | 140 | LEU | 0 | -0.025 | -0.025 | 6.242 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
141 | 141 | GLU | -1 | -0.889 | -0.929 | 8.350 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 | |
142 | 142 | LEU | 0 | -0.042 | -0.007 | 2.550 | -1.388 | -0.447 | 0.836 | -0.211 | -1.565 | -0.001 | |
143 | 143 | ILE | 0 | -0.012 | -0.022 | 2.778 | -1.602 | -0.636 | 0.229 | -0.127 | -1.069 | 0.000 | |
144 | 144 | GLU | -1 | -0.884 | -0.946 | 4.641 | 0.260 | 0.325 | -0.001 | -0.003 | -0.062 | 0.000 | |
145 | 145 | PRO | 0 | -0.012 | -0.010 | 7.808 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 | |
146 | 146 | LEU | 0 | 0.025 | 0.020 | 2.175 | -1.460 | -1.284 | 4.523 | -0.735 | -3.964 | -0.002 | |
147 | 147 | ILE | 0 | 0.014 | 0.009 | 6.236 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
148 | 148 | LYS | 1 | 0.936 | 0.973 | 8.188 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 | |
149 | 149 | PHE | 0 | 0.011 | 0.003 | 5.777 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
150 | 150 | GLN | 0 | 0.013 | 0.023 | 3.071 | -0.007 | 0.485 | 0.024 | -0.092 | -0.425 | 0.000 | |
151 | 151 | VAL | 0 | 0.030 | 0.003 | 7.914 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 | |
152 | 152 | GLY | 0 | -0.045 | -0.029 | 11.536 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
153 | 153 | LEU | 0 | 0.005 | -0.001 | 8.162 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
154 | 154 | LYS | 1 | 0.883 | 0.943 | 8.765 | -1.057 | -1.057 | 0.000 | 0.000 | 0.000 | 0.000 | |
155 | 155 | LYS | 1 | 0.914 | 0.952 | 12.633 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 | |
156 | 156 | LEU | 0 | -0.068 | -0.018 | 14.634 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 | |
157 | 157 | ASN | 0 | -0.090 | -0.059 | 15.271 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 | |
158 | 158 | LEU | 0 | -0.022 | -0.005 | 12.237 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 | |
159 | 159 | HIS | 1 | 0.868 | 0.924 | 13.306 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 | |
160 | 160 | GLU | -1 | -0.749 | -0.862 | 9.412 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 | |
161 | 161 | GLU | -1 | -0.794 | -0.888 | 12.331 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 | |
162 | 162 | GLU | -1 | -0.802 | -0.895 | 14.878 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 | |
163 | 163 | HIS | 0 | -0.026 | -0.012 | 6.271 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 | |
164 | 164 | VAL | 0 | 0.021 | 0.005 | 8.817 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 | |
165 | 165 | LEU | 0 | -0.013 | -0.013 | 11.085 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 | |
166 | 166 | LEU | 0 | -0.007 | -0.003 | 12.237 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 | |
167 | 167 | MET | 0 | -0.023 | 0.013 | 7.181 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 | |
168 | 168 | ALA | 0 | 0.019 | 0.007 | 10.813 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 | |
169 | 169 | ILE | 0 | -0.016 | -0.010 | 13.391 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 | |
170 | 170 | CYS | 0 | -0.052 | 0.006 | 11.245 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 | |
171 | 171 | ILE | 0 | 0.032 | 0.015 | 9.635 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 | |
172 | 172 | VAL | 0 | -0.029 | -0.016 | 13.913 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 | |
173 | 173 | SER | 0 | -0.012 | -0.021 | 16.594 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 | |
174 | 174 | PRO | 0 | 0.024 | 0.013 | 18.654 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
175 | 175 | ASP | -1 | -0.824 | -0.896 | 18.323 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 | |
176 | 176 | ARG | 1 | 0.700 | 0.817 | 12.139 | -1.032 | -1.032 | 0.000 | 0.000 | 0.000 | 0.000 | |
177 | 177 | PRO | 0 | -0.003 | -0.021 | 15.593 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 | |
178 | 178 | GLY | 0 | -0.018 | -0.016 | 18.197 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
179 | 179 | VAL | 0 | -0.028 | 0.004 | 19.964 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
180 | 180 | GLN | 0 | 0.003 | -0.003 | 21.939 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
181 | 181 | ASP | -1 | -0.843 | -0.936 | 24.452 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 | |
182 | 182 | ALA | 0 | -0.008 | -0.012 | 24.236 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
183 | 183 | ALA | 0 | 0.021 | 0.020 | 25.234 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
184 | 184 | LEU | 0 | 0.005 | 0.000 | 24.159 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
185 | 185 | ILE | 0 | -0.011 | -0.010 | 20.300 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 | |
186 | 186 | GLU | -1 | -0.926 | -0.960 | 22.322 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 | |
187 | 187 | ALA | 0 | -0.001 | 0.012 | 24.651 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
188 | 188 | ILE | 0 | -0.059 | -0.010 | 19.804 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
189 | 189 | GLN | 0 | -0.008 | -0.009 | 18.530 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
190 | 190 | ASP | -1 | -0.818 | -0.892 | 21.397 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 | |
191 | 191 | ARG | 1 | 0.833 | 0.924 | 21.088 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 | |
192 | 192 | LEU | 0 | -0.008 | 0.005 | 16.923 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
193 | 193 | SER | 0 | 0.023 | 0.011 | 20.319 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 | |
194 | 194 | ASN | 0 | -0.015 | -0.026 | 22.100 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
195 | 195 | THR | 0 | -0.043 | -0.027 | 19.822 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 | |
196 | 196 | LEU | 0 | 0.007 | 0.012 | 17.620 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
197 | 197 | GLN | 0 | -0.001 | -0.011 | 20.732 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
198 | 198 | THR | 0 | -0.045 | -0.042 | 24.195 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 | |
199 | 199 | TYR | 0 | -0.013 | -0.019 | 18.697 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 | |
200 | 200 | ILE | 0 | -0.012 | -0.012 | 20.098 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 | |
201 | 201 | ARG | 1 | 0.846 | 0.932 | 22.818 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 | |
202 | 202 | CYS | 0 | -0.096 | -0.040 | 25.733 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
203 | 203 | ARG | 1 | 0.960 | 0.990 | 21.966 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 | |
204 | 204 | HIS | 1 | 0.821 | 0.904 | 18.161 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 | |
205 | 205 | PRO | 0 | 0.047 | 0.041 | 22.191 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
206 | 206 | PRO | 0 | -0.046 | -0.027 | 23.604 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
207 | 207 | PRO | 0 | 0.078 | 0.032 | 23.978 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
208 | 208 | GLY | 0 | 0.010 | -0.007 | 20.925 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
209 | 209 | SER | 0 | 0.032 | 0.020 | 21.336 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 | |
210 | 210 | HIS | 1 | 0.936 | 0.960 | 22.981 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 | |
211 | 211 | LEU | 0 | -0.002 | -0.022 | 23.602 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
212 | 212 | LEU | 0 | -0.012 | 0.020 | 17.830 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
213 | 213 | TYR | 0 | 0.080 | 0.029 | 19.552 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
214 | 214 | ALA | 0 | 0.029 | 0.013 | 19.906 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 | |
215 | 215 | LYS | 1 | 0.891 | 0.941 | 18.159 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 | |
216 | 216 | MET | 0 | 0.009 | 0.025 | 15.207 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
217 | 217 | ILE | 0 | 0.094 | 0.055 | 15.100 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 | |
218 | 218 | GLN | 0 | -0.069 | -0.033 | 16.008 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
219 | 219 | LYS | 1 | 0.776 | 0.868 | 11.855 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 | |
220 | 220 | LEU | 0 | 0.025 | 0.006 | 11.441 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
221 | 221 | ALA | 0 | -0.008 | 0.004 | 12.520 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 | |
222 | 222 | ASP | -1 | -0.808 | -0.897 | 10.464 | 0.687 | 0.687 | 0.000 | 0.000 | 0.000 | 0.000 | |
223 | 223 | LEU | 0 | -0.023 | -0.004 | 6.287 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 | |
224 | 224 | ARG | 1 | 0.846 | 0.919 | 8.780 | -0.858 | -0.858 | 0.000 | 0.000 | 0.000 | 0.000 | |
225 | 225 | SER | 0 | 0.062 | 0.027 | 11.174 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 | |
226 | 226 | LEU | 0 | -0.043 | -0.008 | 5.578 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
227 | 227 | ASN | 0 | -0.027 | -0.035 | 6.280 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 | |
228 | 228 | GLU | -1 | -0.936 | -0.956 | 7.936 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 | |
229 | 229 | GLU | -1 | -0.859 | -0.929 | 7.428 | 0.895 | 0.895 | 0.000 | 0.000 | 0.000 | 0.000 | |
230 | 230 | PHE | 0 | -0.004 | -0.004 | 2.360 | -3.256 | -0.989 | 2.735 | -0.949 | -4.053 | 0.001 | |
231 | 231 | SER | 0 | -0.017 | -0.017 | 5.683 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 | |
232 | 232 | LYS | 1 | 0.885 | 0.942 | 8.309 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 | |
233 | 233 | GLN | 0 | 0.011 | 0.004 | 5.724 | 0.818 | 0.818 | 0.000 | 0.000 | 0.000 | 0.000 | |
234 | 234 | TYR | 0 | 0.017 | 0.001 | 2.913 | -2.274 | -0.168 | 0.690 | -0.651 | -2.144 | 0.008 | |
235 | 235 | ARG | 1 | 0.951 | 0.974 | 5.062 | -0.367 | -0.288 | -0.001 | -0.003 | -0.076 | 0.000 | |
236 | 236 | CYS | 0 | -0.022 | -0.009 | 8.761 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
237 | 237 | LEU | 0 | -0.005 | 0.000 | 3.250 | -0.870 | -0.184 | 0.049 | -0.146 | -0.589 | -0.001 | |
238 | 238 | SER | 0 | -0.042 | -0.029 | 7.097 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 | |
239 | 239 | PHE | 0 | -0.051 | -0.014 | 7.854 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 | |
240 | 240 | GLN | 0 | 0.011 | 0.006 | 8.874 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 | |
241 | 241 | PRO | 0 | 0.033 | 0.002 | 10.221 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 | |
242 | 242 | GLU | -1 | -0.879 | -0.943 | 11.548 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 | |
243 | 243 | CYS | 0 | -0.038 | -0.002 | 5.562 | -0.310 | -0.244 | -0.001 | -0.003 | -0.062 | 0.000 | |
244 | 244 | SER | 0 | 0.015 | 0.000 | 6.766 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 | |
245 | 245 | MET | 0 | -0.008 | -0.004 | 7.728 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 | |
246 | 246 | LYS | 1 | 0.860 | 0.938 | 6.625 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 | |
247 | 247 | LEU | 0 | 0.024 | 0.019 | 2.346 | -1.227 | -1.819 | 3.600 | -0.535 | -2.473 | -0.003 | |
248 | 248 | THR | 0 | 0.047 | 0.000 | 4.080 | 0.121 | 0.318 | -0.001 | -0.006 | -0.190 | 0.000 | |
249 | 249 | PRO | 0 | 0.044 | 0.010 | 6.002 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 | |
250 | 250 | LEU | 0 | 0.023 | 0.018 | 7.427 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 | |
251 | 251 | VAL | 0 | 0.015 | 0.012 | 2.187 | -0.571 | -0.818 | 4.268 | -0.935 | -3.086 | 0.006 | |
252 | 252 | LEU | 0 | -0.012 | -0.014 | 5.370 | 0.391 | 0.465 | -0.001 | -0.001 | -0.071 | 0.000 | |
253 | 253 | GLU | -1 | -0.936 | -0.940 | 7.293 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
254 | 254 | VAL | 0 | -0.033 | -0.025 | 7.765 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 | |
255 | 255 | PHE | 0 | 0.013 | -0.015 | 3.861 | -0.773 | -0.049 | 0.008 | -0.133 | -0.599 | 0.001 | |
256 | 256 | GLY | 0 | -0.065 | -0.016 | 7.989 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
257 | 257 | NME | 0 | -0.026 | 0.000 | 9.369 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 | |
259 | 259 | WAT | 0 | -0.023 | -0.015 | 6.669 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
260 | 260 | WAT | 0 | 0.010 | 0.002 | 7.032 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
261 | 261 | WAT | 0 | -0.001 | 0.005 | 6.927 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
262 | 262 | WAT | 0 | -0.032 | -0.029 | 6.866 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 | |
263 | 263 | WAT | 0 | 0.010 | 0.003 | 7.932 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 | |
264 | 264 | WAT | 0 | -0.020 | -0.023 | 7.152 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 | |
265 | 265 | WAT | 0 | 0.000 | -0.001 | 7.622 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 | |
266 | 266 | WAT | 0 | -0.052 | -0.049 | 5.512 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
267 | 267 | WAT | 0 | -0.011 | -0.019 | 6.840 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |