![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 59M2Z
Calculation Name: 3A2J-A -Other266
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 | -3720739.251721 |
---|---|
FMO2-HF: Nuclear repulsion | 3615188.686226 |
FMO2-HF: Total energy | -105550.565494 |
FMO2-MP2: Total energy | -105854.261123 |
3D Structure
Ligand structure
MOL
![ligand structure](./Kdata/F014860/ligand_interaction/ligand_F014860.png)
Ligand Interaction
![ligand interaction](./Kdata/F014860/ligand_interaction/ligand_interaction_F014860.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. |
-154.349 | -100.604 | 138.920 | -49.131 | -143.538 | 0.054 |
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. |
-154.349 | -100.604 | 138.92 | -49.131 | -143.538 | -0.054 |
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 | -0.674 | -0.641 | 35.894 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 | |
2 | 2 | ASP | -1 | -0.717 | -0.908 | 35.884 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 | |
3 | 3 | SER | 0 | 0.345 | 0.481 | 30.167 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
4 | 4 | LEU | 0 | 0.127 | 0.109 | 32.838 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | ARG | 1 | 0.878 | 0.921 | 28.733 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | PRO | 0 | -0.005 | 0.014 | 29.683 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LYS | 1 | 0.993 | 0.978 | 28.613 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LEU | 0 | 0.024 | 0.015 | 22.456 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | SER | 0 | 0.028 | 0.027 | 26.180 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLU | -1 | -0.850 | -0.935 | 25.409 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLU | -1 | -0.880 | -0.934 | 23.428 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | GLN | 0 | 0.041 | 0.017 | 22.111 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | GLN | 0 | -0.066 | -0.052 | 20.744 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | ARG | 1 | 0.980 | 0.992 | 20.131 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | ILE | 0 | 0.017 | 0.016 | 17.472 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ILE | 0 | -0.004 | -0.006 | 16.183 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | ALA | 0 | -0.016 | -0.006 | 15.125 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | ILE | 0 | -0.001 | -0.004 | 14.834 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | LEU | 0 | 0.019 | 0.014 | 12.144 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | LEU | 0 | 0.012 | -0.002 | 10.391 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 | |
21 | 21 | ASP | -1 | -0.867 | -0.902 | 10.037 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 | |
22 | 22 | ALA | 0 | 0.033 | 0.003 | 9.991 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 | |
23 | 23 | HIS | 0 | -0.014 | -0.002 | 4.877 | 1.431 | 1.431 | 0.000 | 0.000 | 0.000 | 0.000 | |
24 | 24 | HIS | 1 | 0.837 | 0.892 | 5.390 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 | |
25 | 25 | LYS | 1 | 0.850 | 0.918 | 7.458 | -0.591 | -0.591 | 0.000 | 0.000 | 0.000 | 0.000 | |
26 | 26 | THR | 0 | -0.052 | -0.024 | 4.506 | 0.241 | 0.377 | -0.001 | -0.029 | -0.106 | 0.000 | |
27 | 27 | TYR | 0 | 0.108 | 0.026 | 2.055 | -12.092 | -8.670 | 14.299 | -5.464 | -12.257 | -0.045 | |
28 | 28 | ASP | -1 | -0.752 | -0.797 | 3.169 | -1.865 | -2.087 | 0.050 | 0.597 | -0.425 | -0.001 | |
29 | 29 | PRO | 0 | -0.032 | -0.007 | 4.278 | -1.999 | -1.653 | 0.000 | -0.035 | -0.311 | 0.000 | |
30 | 30 | THR | 0 | -0.049 | -0.052 | 5.793 | 0.678 | 0.678 | 0.000 | 0.000 | 0.000 | 0.000 | |
31 | 31 | TYR | 0 | 0.002 | -0.014 | 2.532 | -2.657 | -0.185 | 1.823 | -1.216 | -3.080 | -0.013 | |
32 | 32 | SER | 0 | -0.013 | -0.015 | 5.539 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 | |
33 | 33 | ASP | -1 | -0.734 | -0.839 | 5.554 | -3.638 | -3.638 | 0.000 | 0.000 | 0.000 | 0.000 | |
34 | 34 | PHE | 0 | 0.013 | -0.022 | 2.344 | -3.055 | -1.112 | 2.195 | -0.894 | -3.244 | -0.004 | |
35 | 35 | CYS | 0 | -0.051 | -0.010 | 7.991 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 | |
36 | 36 | GLN | 0 | -0.044 | -0.019 | 9.975 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 | |
37 | 37 | PHE | 0 | -0.051 | -0.006 | 5.095 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 | |
38 | 38 | ARG | 1 | 0.804 | 0.887 | 7.809 | 2.868 | 2.868 | 0.000 | 0.000 | 0.000 | 0.000 | |
39 | 39 | PRO | 0 | 0.029 | 0.004 | 9.855 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 | |
40 | 40 | PRO | 0 | -0.026 | -0.008 | 8.402 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 | |
41 | 41 | VAL | 0 | 0.048 | 0.023 | 9.724 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 | |
42 | 42 | ARG | 1 | 0.798 | 0.891 | 7.477 | 1.438 | 1.438 | 0.000 | 0.000 | 0.000 | 0.000 | |
43 | 43 | VAL | 0 | -0.015 | 0.007 | 11.371 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 | |
44 | 44 | ASN | 0 | -0.042 | -0.030 | 13.712 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 | |
45 | 45 | ASP | -1 | -0.835 | -0.918 | 11.799 | 1.220 | 1.220 | 0.000 | 0.000 | 0.000 | 0.000 | |
46 | 46 | GLY | 0 | 0.040 | 0.027 | 13.758 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 | |
47 | 47 | GLY | 0 | -0.026 | -0.008 | 12.349 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 | |
48 | 48 | GLY | 0 | 0.038 | 0.024 | 10.423 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 | |
49 | 49 | SER | 0 | -0.014 | 0.002 | 10.923 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 | |
50 | 50 | VAL | 0 | 0.060 | 0.033 | 10.431 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 | |
51 | 51 | THR | 0 | 0.014 | 0.005 | 11.570 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
52 | 52 | LEU | 0 | -0.006 | 0.003 | 12.812 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 | |
53 | 53 | GLU | -1 | -0.855 | -0.944 | 7.621 | 2.649 | 2.649 | 0.000 | 0.000 | 0.000 | 0.000 | |
54 | 54 | LEU | 0 | 0.012 | -0.009 | 8.206 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
55 | 55 | SER | 0 | -0.034 | 0.005 | 10.211 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 | |
56 | 56 | GLN | 0 | -0.020 | -0.014 | 11.161 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 | |
57 | 57 | LEU | 0 | -0.049 | -0.018 | 5.702 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 | |
58 | 58 | SER | 0 | 0.024 | -0.007 | 6.763 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 | |
59 | 59 | MET | 0 | -0.026 | -0.005 | 5.433 | -0.785 | -0.785 | 0.000 | 0.000 | 0.000 | 0.000 | |
60 | 60 | LEU | 0 | -0.021 | -0.005 | 2.348 | -1.596 | -1.964 | 2.981 | -0.513 | -2.100 | -0.003 | |
61 | 61 | PRO | 0 | -0.002 | -0.008 | 3.764 | -2.256 | -1.896 | 0.004 | -0.064 | -0.299 | -0.001 | |
62 | 62 | HIS | 0 | 0.010 | 0.014 | 6.131 | -0.829 | -0.829 | 0.000 | 0.000 | 0.000 | 0.000 | |
63 | 63 | LEU | 0 | 0.023 | 0.008 | 2.417 | -3.851 | -1.879 | 5.575 | -1.525 | -6.022 | 0.003 | |
64 | 64 | ALA | 0 | 0.008 | 0.011 | 2.232 | -9.959 | -5.901 | 3.208 | -2.798 | -4.469 | -0.026 | |
65 | 65 | ASP | -1 | -0.767 | -0.860 | 3.185 | -1.848 | -2.183 | 0.024 | 0.745 | -0.434 | 0.000 | |
66 | 66 | LEU | 0 | 0.003 | 0.018 | 2.217 | -4.663 | -1.113 | 4.086 | -1.314 | -6.321 | 0.006 | |
67 | 67 | VAL | 0 | -0.014 | 0.004 | 2.151 | -5.717 | -3.324 | 7.591 | -2.092 | -7.891 | 0.010 | |
68 | 68 | SER | 0 | 0.038 | 0.029 | 4.202 | 2.147 | 2.427 | 0.001 | -0.048 | -0.233 | 0.000 | |
69 | 69 | TYR | 0 | -0.098 | -0.079 | 2.165 | 0.119 | -0.083 | 3.400 | -0.793 | -2.405 | -0.001 | |
70 | 70 | SER | 0 | 0.004 | -0.013 | 1.822 | -13.950 | -13.834 | 10.171 | -4.770 | -5.516 | -0.031 | |
71 | 71 | ILE | 0 | 0.005 | 0.015 | 3.802 | 4.173 | 4.831 | 0.002 | -0.198 | -0.463 | 0.000 | |
72 | 72 | GLN | 0 | -0.013 | 0.004 | 6.718 | 0.733 | 0.733 | 0.000 | 0.000 | 0.000 | 0.000 | |
73 | 73 | LYS | 1 | 0.805 | 0.924 | 2.120 | 1.743 | 2.185 | 1.781 | -0.593 | -1.630 | -0.001 | |
74 | 74 | VAL | 0 | 0.010 | 0.000 | 4.122 | -0.272 | 0.086 | 0.000 | -0.072 | -0.287 | 0.000 | |
75 | 75 | ILE | 0 | 0.023 | 0.006 | 6.393 | -0.853 | -0.853 | 0.000 | 0.000 | 0.000 | 0.000 | |
76 | 76 | GLY | 0 | -0.011 | -0.007 | 8.202 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 | |
77 | 77 | PHE | 0 | -0.037 | -0.027 | 6.898 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 | |
78 | 78 | ALA | 0 | 0.033 | 0.008 | 8.807 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 | |
79 | 79 | LYS | 1 | 0.912 | 0.956 | 11.621 | -0.818 | -0.818 | 0.000 | 0.000 | 0.000 | 0.000 | |
80 | 80 | MET | 0 | -0.074 | -0.024 | 9.498 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 | |
81 | 81 | ILE | 0 | -0.023 | 0.017 | 12.198 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 | |
82 | 82 | PRO | 0 | -0.046 | -0.037 | 15.021 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 | |
83 | 83 | GLY | 0 | 0.063 | 0.029 | 18.717 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 | |
84 | 84 | PHE | 0 | 0.035 | 0.021 | 15.049 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
85 | 85 | ARG | 1 | 0.895 | 0.933 | 15.346 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 | |
86 | 86 | ASP | -1 | -0.925 | -0.950 | 19.680 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 | |
87 | 87 | LEU | 0 | -0.023 | 0.017 | 19.152 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
88 | 88 | THR | 0 | 0.025 | -0.016 | 22.768 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
89 | 89 | SER | 0 | -0.012 | -0.030 | 21.491 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
90 | 90 | GLU | -1 | -0.907 | -0.940 | 19.528 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 | |
91 | 91 | ASP | -1 | -0.702 | -0.823 | 18.534 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 | |
92 | 92 | GLN | 0 | -0.104 | -0.066 | 17.247 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 | |
93 | 93 | ILE | 0 | -0.024 | -0.008 | 14.389 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
94 | 94 | VAL | 0 | 0.036 | 0.015 | 13.986 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
95 | 95 | LEU | 0 | 0.027 | 0.037 | 14.229 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
96 | 96 | LEU | 0 | -0.054 | 0.007 | 10.602 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 | |
97 | 97 | LYS | 1 | 0.887 | 0.941 | 9.608 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 | |
98 | 98 | SER | 0 | -0.027 | -0.026 | 9.429 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
99 | 99 | SER | 0 | -0.007 | -0.034 | 10.638 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 | |
100 | 100 | ALA | 0 | 0.018 | 0.006 | 8.376 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 | |
101 | 101 | ILE | 0 | 0.023 | 0.019 | 2.458 | -0.410 | 0.731 | 1.331 | -0.322 | -2.149 | -0.001 | |
102 | 102 | GLU | -1 | -0.709 | -0.826 | 4.541 | 1.543 | 1.744 | -0.001 | -0.009 | -0.191 | 0.000 | |
103 | 103 | VAL | 0 | 0.006 | -0.002 | 6.296 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 | |
104 | 104 | ILE | 0 | 0.005 | 0.013 | 2.181 | -1.855 | 0.669 | 4.318 | -1.491 | -5.352 | 0.010 | |
105 | 105 | MET | 0 | -0.044 | 0.004 | 2.247 | -2.192 | 0.364 | 2.211 | -0.973 | -3.795 | -0.001 | |
106 | 106 | LEU | 0 | 0.000 | -0.004 | 3.653 | -0.174 | -0.034 | 0.005 | 0.097 | -0.241 | 0.000 | |
107 | 107 | ARG | 1 | 0.804 | 0.873 | 1.962 | -26.047 | -25.419 | 8.568 | -3.296 | -5.901 | 0.033 | |
108 | 108 | SER | 0 | -0.002 | -0.009 | 2.234 | -8.507 | -4.155 | 6.711 | -3.833 | -7.231 | 0.009 | |
109 | 109 | ASN | 0 | -0.049 | -0.045 | 3.279 | -1.649 | -1.864 | 0.056 | 1.021 | -0.862 | 0.002 | |
110 | 110 | GLU | -1 | -0.851 | -0.917 | 4.023 | -1.035 | -0.741 | -0.001 | -0.026 | -0.267 | 0.000 | |
111 | 111 | SER | 0 | 0.032 | 0.008 | 1.797 | -11.922 | -14.579 | 11.598 | -4.426 | -4.516 | 0.024 | |
112 | 112 | PHE | 0 | -0.033 | -0.005 | 4.434 | -2.230 | -1.877 | 0.001 | -0.038 | -0.315 | 0.000 | |
113 | 113 | THR | 0 | -0.013 | -0.020 | 6.772 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 | |
114 | 114 | MET | 0 | -0.039 | -0.044 | 10.282 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 | |
115 | 115 | ASP | -1 | -0.869 | -0.907 | 13.062 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
116 | 116 | ASP | -1 | -0.821 | -0.878 | 10.689 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 | |
117 | 117 | MET | 0 | -0.083 | -0.013 | 9.464 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 | |
118 | 118 | SER | 0 | -0.039 | -0.046 | 6.450 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 | |
119 | 119 | TRP | 0 | 0.022 | -0.008 | 2.494 | -10.391 | -3.449 | 4.811 | -2.253 | -9.500 | -0.020 | |
120 | 120 | THR | 0 | -0.033 | -0.009 | 4.583 | -1.301 | -1.076 | -0.001 | -0.012 | -0.212 | 0.000 | |
121 | 121 | CYS | 0 | -0.030 | -0.001 | 2.802 | -0.341 | -2.244 | 6.423 | -1.359 | -3.161 | -0.006 | |
122 | 122 | GLY | 0 | 0.045 | 0.034 | 5.358 | -0.395 | -0.325 | -0.001 | -0.005 | -0.064 | 0.000 | |
123 | 123 | ASN | 0 | -0.031 | -0.025 | 9.056 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 | |
124 | 124 | GLN | 0 | -0.011 | -0.011 | 10.449 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
125 | 125 | ASP | -1 | -0.873 | -0.933 | 10.335 | -1.469 | -1.469 | 0.000 | 0.000 | 0.000 | 0.000 | |
126 | 126 | TYR | 0 | 0.053 | 0.008 | 5.573 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 | |
127 | 127 | LYS | 1 | 0.797 | 0.912 | 5.762 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 | |
128 | 128 | TYR | 0 | 0.023 | 0.002 | 2.555 | -2.585 | 0.569 | 1.106 | -0.799 | -3.460 | -0.005 | |
129 | 129 | ARG | 1 | 0.941 | 0.963 | 4.996 | 0.434 | 0.591 | -0.001 | -0.004 | -0.152 | 0.000 | |
130 | 130 | VAL | 0 | 0.060 | 0.016 | 5.574 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
131 | 131 | SER | 0 | -0.014 | -0.030 | 7.450 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 | |
132 | 132 | ASP | -1 | -0.816 | -0.888 | 5.188 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 | |
133 | 133 | VAL | 0 | 0.008 | -0.001 | 2.187 | -3.122 | -1.276 | 4.482 | -1.235 | -5.094 | 0.006 | |
134 | 134 | THR | 0 | 0.034 | 0.012 | 3.412 | 4.263 | 5.089 | 0.092 | -0.253 | -0.664 | -0.001 | |
135 | 135 | LYS | 1 | 0.794 | 0.893 | 5.860 | -1.285 | -1.285 | 0.000 | 0.000 | 0.000 | 0.000 | |
136 | 136 | ALA | 0 | -0.045 | -0.021 | 2.094 | -3.289 | -3.707 | 3.555 | -1.100 | -2.037 | 0.004 | |
137 | 137 | GLY | 0 | 0.035 | 0.004 | 3.922 | -0.257 | 0.100 | 0.007 | -0.143 | -0.221 | 0.000 | |
138 | 138 | PHE | 0 | -0.046 | -0.003 | 2.207 | -11.330 | -7.632 | 9.903 | -3.089 | -10.512 | -0.001 | |
139 | 139 | SER | 0 | 0.085 | 0.022 | 4.598 | -0.557 | -0.408 | 0.000 | -0.013 | -0.136 | 0.000 | |
140 | 140 | LEU | 0 | 0.006 | -0.017 | 6.534 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
141 | 141 | GLU | -1 | -0.900 | -0.934 | 8.756 | 0.687 | 0.687 | 0.000 | 0.000 | 0.000 | 0.000 | |
142 | 142 | LEU | 0 | -0.054 | -0.012 | 2.450 | -0.956 | -0.651 | 1.655 | -0.230 | -1.730 | -0.001 | |
143 | 143 | ILE | 0 | -0.019 | -0.019 | 3.597 | -1.315 | -0.662 | 0.014 | -0.073 | -0.594 | 0.000 | |
144 | 144 | GLU | -1 | -0.900 | -0.950 | 5.061 | 0.236 | 0.284 | -0.001 | -0.001 | -0.046 | 0.000 | |
145 | 145 | PRO | 0 | -0.005 | -0.006 | 8.031 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 | |
146 | 146 | LEU | 0 | 0.025 | 0.018 | 2.372 | -1.955 | -0.712 | 2.515 | -0.532 | -3.227 | -0.001 | |
147 | 147 | ILE | 0 | 0.025 | 0.012 | 6.007 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 | |
148 | 148 | LYS | 1 | 0.933 | 0.969 | 8.072 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 | |
149 | 149 | PHE | 0 | 0.019 | 0.004 | 5.535 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
150 | 150 | GLN | 0 | 0.013 | 0.024 | 3.321 | 0.094 | 0.467 | 0.008 | -0.054 | -0.327 | 0.000 | |
151 | 151 | VAL | 0 | 0.026 | 0.000 | 8.123 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 | |
152 | 152 | GLY | 0 | -0.057 | -0.031 | 11.832 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
153 | 153 | LEU | 0 | -0.005 | 0.004 | 8.292 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 | |
154 | 154 | LYS | 1 | 0.888 | 0.946 | 8.687 | -1.322 | -1.322 | 0.000 | 0.000 | 0.000 | 0.000 | |
155 | 155 | LYS | 1 | 0.937 | 0.962 | 12.796 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 | |
156 | 156 | LEU | 0 | -0.079 | -0.026 | 14.578 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 | |
157 | 157 | ASN | 0 | -0.094 | -0.060 | 15.040 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 | |
158 | 158 | LEU | 0 | -0.016 | -0.003 | 12.174 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 | |
159 | 159 | HIS | 1 | 0.861 | 0.926 | 13.330 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 | |
160 | 160 | GLU | -1 | -0.747 | -0.863 | 9.276 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 | |
161 | 161 | GLU | -1 | -0.792 | -0.886 | 12.207 | 0.773 | 0.773 | 0.000 | 0.000 | 0.000 | 0.000 | |
162 | 162 | GLU | -1 | -0.802 | -0.893 | 14.725 | 0.810 | 0.810 | 0.000 | 0.000 | 0.000 | 0.000 | |
163 | 163 | HIS | 0 | -0.021 | -0.009 | 6.177 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 | |
164 | 164 | VAL | 0 | 0.018 | 0.004 | 8.724 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 | |
165 | 165 | LEU | 0 | -0.016 | -0.015 | 11.004 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
166 | 166 | LEU | 0 | -0.011 | -0.005 | 12.362 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
167 | 167 | MET | 0 | -0.018 | 0.013 | 7.082 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 | |
168 | 168 | ALA | 0 | 0.018 | 0.006 | 10.729 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 | |
169 | 169 | ILE | 0 | -0.015 | -0.011 | 13.298 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 | |
170 | 170 | CYS | 0 | -0.046 | 0.008 | 11.250 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 | |
171 | 171 | ILE | 0 | 0.026 | 0.013 | 9.606 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 | |
172 | 172 | VAL | 0 | -0.029 | -0.015 | 13.863 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 | |
173 | 173 | SER | 0 | -0.018 | -0.021 | 16.675 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
174 | 174 | PRO | 0 | 0.027 | 0.012 | 18.691 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
175 | 175 | ASP | -1 | -0.829 | -0.897 | 17.926 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 | |
176 | 176 | ARG | 1 | 0.718 | 0.825 | 12.097 | -1.173 | -1.173 | 0.000 | 0.000 | 0.000 | 0.000 | |
177 | 177 | PRO | 0 | -0.002 | -0.022 | 14.386 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 | |
178 | 178 | GLY | 0 | -0.018 | -0.015 | 16.946 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
179 | 179 | VAL | 0 | -0.036 | 0.003 | 18.847 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
180 | 180 | GLN | 0 | 0.008 | 0.000 | 20.501 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 | |
181 | 181 | ASP | -1 | -0.850 | -0.938 | 23.761 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 | |
182 | 182 | ALA | 0 | -0.007 | -0.011 | 24.157 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 | |
183 | 183 | ALA | 0 | 0.017 | 0.016 | 25.162 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
184 | 184 | LEU | 0 | 0.007 | 0.002 | 24.165 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
185 | 185 | ILE | 0 | -0.017 | -0.012 | 20.262 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 | |
186 | 186 | GLU | -1 | -0.918 | -0.959 | 22.255 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 | |
187 | 187 | ALA | 0 | -0.006 | 0.011 | 24.557 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
188 | 188 | ILE | 0 | -0.058 | -0.009 | 19.760 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
189 | 189 | GLN | 0 | -0.010 | -0.009 | 18.491 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
190 | 190 | ASP | -1 | -0.814 | -0.894 | 21.335 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 | |
191 | 191 | ARG | 1 | 0.829 | 0.922 | 21.080 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 | |
192 | 192 | LEU | 0 | -0.010 | 0.004 | 16.802 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
193 | 193 | SER | 0 | 0.021 | 0.011 | 20.157 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 | |
194 | 194 | ASN | 0 | -0.014 | -0.021 | 21.884 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 | |
195 | 195 | THR | 0 | -0.039 | -0.025 | 19.720 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
196 | 196 | LEU | 0 | 0.007 | 0.014 | 17.471 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
197 | 197 | GLN | 0 | -0.003 | -0.014 | 20.577 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
198 | 198 | THR | 0 | -0.049 | -0.046 | 24.038 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 | |
199 | 199 | TYR | 0 | -0.011 | -0.019 | 18.695 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
200 | 200 | ILE | 0 | -0.003 | -0.009 | 19.933 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 | |
201 | 201 | ARG | 1 | 0.848 | 0.929 | 22.583 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 | |
202 | 202 | CYS | 0 | -0.087 | -0.038 | 25.549 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
203 | 203 | ARG | 1 | 0.966 | 0.990 | 21.540 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 | |
204 | 204 | HIS | 1 | 0.805 | 0.898 | 17.994 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 | |
205 | 205 | PRO | 0 | 0.041 | 0.038 | 22.225 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
206 | 206 | PRO | 0 | -0.029 | -0.022 | 23.783 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 | |
207 | 207 | PRO | 0 | 0.076 | 0.034 | 24.277 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
208 | 208 | GLY | 0 | 0.008 | -0.012 | 21.213 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
209 | 209 | SER | 0 | 0.034 | 0.022 | 21.619 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
210 | 210 | HIS | 1 | 0.929 | 0.962 | 23.139 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 | |
211 | 211 | LEU | 0 | 0.004 | -0.018 | 23.765 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
212 | 212 | LEU | 0 | -0.009 | 0.019 | 17.963 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
213 | 213 | TYR | 0 | 0.081 | 0.033 | 19.460 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
214 | 214 | ALA | 0 | 0.032 | 0.018 | 19.777 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 | |
215 | 215 | LYS | 1 | 0.899 | 0.943 | 17.974 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 | |
216 | 216 | MET | 0 | 0.005 | 0.015 | 15.015 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
217 | 217 | ILE | 0 | 0.065 | 0.037 | 15.019 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 | |
218 | 218 | GLN | 0 | -0.015 | -0.012 | 15.991 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
219 | 219 | LYS | 1 | 0.778 | 0.894 | 11.510 | -0.910 | -0.910 | 0.000 | 0.000 | 0.000 | 0.000 | |
220 | 220 | LEU | 0 | 0.032 | 0.015 | 11.215 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 | |
221 | 221 | ALA | 0 | -0.015 | -0.002 | 12.313 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
222 | 222 | ASP | -1 | -0.845 | -0.917 | 10.811 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 | |
223 | 223 | LEU | 0 | -0.010 | -0.015 | 6.273 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 | |
224 | 224 | ARG | 1 | 0.800 | 0.901 | 8.890 | -0.948 | -0.948 | 0.000 | 0.000 | 0.000 | 0.000 | |
225 | 225 | SER | 0 | 0.068 | 0.036 | 11.398 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 | |
226 | 226 | LEU | 0 | -0.024 | -0.008 | 5.995 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
227 | 227 | ASN | 0 | -0.020 | -0.030 | 6.636 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 | |
228 | 228 | GLU | -1 | -0.936 | -0.958 | 7.968 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 | |
229 | 229 | GLU | -1 | -0.881 | -0.937 | 7.421 | 0.871 | 0.871 | 0.000 | 0.000 | 0.000 | 0.000 | |
230 | 230 | PHE | 0 | 0.009 | -0.006 | 2.231 | -3.415 | -2.753 | 7.750 | -1.571 | -6.842 | 0.004 | |
231 | 231 | SER | 0 | -0.035 | -0.024 | 4.954 | -0.649 | -0.561 | -0.001 | -0.002 | -0.085 | 0.000 | |
232 | 232 | LYS | 1 | 0.892 | 0.951 | 6.933 | -0.613 | -0.613 | 0.000 | 0.000 | 0.000 | 0.000 | |
233 | 233 | GLN | 0 | 0.007 | 0.000 | 5.450 | 0.907 | 0.907 | 0.000 | 0.000 | 0.000 | 0.000 | |
234 | 234 | TYR | 0 | 0.038 | 0.005 | 2.492 | -2.595 | -0.468 | 1.440 | -0.915 | -2.651 | -0.005 | |
235 | 235 | ARG | 1 | 0.949 | 0.974 | 4.428 | 0.168 | 0.263 | 0.000 | -0.019 | -0.076 | 0.000 | |
236 | 236 | CYS | 0 | -0.010 | 0.000 | 8.033 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
237 | 237 | LEU | 0 | -0.010 | -0.002 | 4.735 | -0.319 | -0.046 | -0.001 | -0.013 | -0.259 | 0.000 | |
238 | 238 | SER | 0 | -0.038 | -0.025 | 8.062 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 | |
239 | 239 | PHE | 0 | -0.055 | -0.019 | 9.186 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 | |
240 | 240 | GLN | 0 | 0.014 | 0.008 | 10.366 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
241 | 241 | PRO | 0 | 0.034 | 0.004 | 12.247 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 | |
242 | 242 | GLU | -1 | -0.891 | -0.950 | 12.647 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 | |
243 | 243 | CYS | 0 | -0.038 | -0.007 | 7.996 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 | |
244 | 244 | SER | 0 | 0.016 | 0.001 | 8.630 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 | |
245 | 245 | MET | 0 | -0.012 | -0.008 | 9.847 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 | |
246 | 246 | LYS | 1 | 0.865 | 0.945 | 6.740 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 | |
247 | 247 | LEU | 0 | 0.034 | 0.021 | 3.794 | -1.373 | -0.757 | 0.022 | -0.135 | -0.503 | 0.001 | |
248 | 248 | THR | 0 | 0.045 | -0.001 | 5.423 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
249 | 249 | PRO | 0 | 0.045 | 0.010 | 6.946 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
250 | 250 | LEU | 0 | 0.025 | 0.017 | 7.635 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 | |
251 | 251 | VAL | 0 | 0.008 | 0.008 | 2.337 | -0.821 | -0.584 | 2.756 | -0.617 | -2.378 | 0.000 | |
252 | 252 | LEU | 0 | -0.012 | -0.015 | 4.946 | 0.179 | 0.264 | -0.001 | -0.003 | -0.081 | 0.000 | |
253 | 253 | GLU | -1 | -0.937 | -0.943 | 7.151 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 | |
254 | 254 | VAL | 0 | -0.034 | -0.024 | 7.230 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 | |
255 | 255 | PHE | 0 | 0.020 | -0.010 | 2.522 | -0.860 | 0.281 | 0.401 | -0.329 | -1.213 | 0.002 | |
256 | 256 | GLY | 0 | -0.060 | -0.012 | 5.929 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
257 | 257 | NME | 0 | -0.026 | 0.001 | 7.807 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 | |
259 | 924 | WAT | 0 | -0.023 | -0.015 | 6.699 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
260 | 934 | WAT | 0 | 0.010 | 0.002 | 7.082 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 | |
261 | 941 | WAT | 0 | -0.002 | 0.004 | 6.969 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
262 | 985 | WAT | 0 | -0.031 | -0.029 | 6.856 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 | |
263 | 1520 | WAT | 0 | 0.010 | 0.002 | 7.933 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
264 | 1527 | WAT | 0 | -0.021 | -0.023 | 7.156 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 | |
265 | 1534 | WAT | 0 | 0.000 | -0.002 | 7.668 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 | |
266 | 1548 | WAT | 0 | -0.054 | -0.050 | 5.493 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
267 | 1625 | WAT | 0 | -0.011 | -0.019 | 6.832 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |