![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: MN64Z
Calculation Name: 2OI8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OI8
Chain ID: A
UniProt ID: Q9KXS8
Base Structure: X-ray
Registration Date: 2023-09-20
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 | OptAll |
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 | 209 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2133462.361189 |
---|---|
FMO2-HF: Nuclear repulsion | 2054327.870799 |
FMO2-HF: Total energy | -79134.49039 |
FMO2-MP2: Total energy | -79366.905807 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032035/ligand_interaction/ligand_F032035.png)
Ligand Interaction
![ligand interaction](./Kdata/F032035/ligand_interaction/ligand_interaction_F032035.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:8:THR)
Summations of interaction energy for
fragment #1(A:8:THR)
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. |
-15.201 | -18.132 | 12.394 | -4.615 | -4.847 | 0.033 |
Interaction energy analysis for fragmet #1(A:8:THR)
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 | 10 | ARG | 1 | 1.016 | 0.994 | 3.930 | 0.188 | 1.182 | -0.008 | -0.476 | -0.510 | 0.002 |
4 | A | 11 | GLU | -1 | -0.816 | -0.888 | 6.633 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 12 | ARG | 1 | 0.940 | 0.955 | 2.007 | -16.303 | -20.228 | 12.402 | -4.139 | -4.337 | 0.031 |
6 | A | 13 | TYR | 0 | 0.085 | 0.044 | 5.529 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 14 | ARG | 1 | 0.830 | 0.900 | 8.234 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 15 | THR | 0 | -0.025 | -0.027 | 6.029 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 16 | GLN | 0 | 0.020 | 0.018 | 8.952 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 17 | VAL | 0 | 0.028 | 0.027 | 11.576 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 18 | ARG | 1 | 0.904 | 0.951 | 7.791 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 19 | ALA | 0 | 0.007 | 0.017 | 13.173 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 20 | GLU | -1 | -0.761 | -0.870 | 14.832 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 21 | ILE | 0 | -0.065 | -0.040 | 16.416 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 22 | LYS | 1 | 0.827 | 0.893 | 14.187 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 23 | ASP | -1 | -0.857 | -0.916 | 18.940 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 24 | HIS | 1 | 0.740 | 0.812 | 20.913 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 25 | ALA | 0 | -0.016 | -0.014 | 21.784 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 26 | TRP | 0 | 0.074 | 0.034 | 20.505 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 27 | GLU | -1 | -0.800 | -0.864 | 24.829 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 28 | GLN | 0 | 0.000 | 0.011 | 26.116 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ILE | 0 | -0.015 | -0.006 | 24.957 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | ALA | 0 | 0.004 | -0.001 | 28.770 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | THR | 0 | -0.097 | -0.059 | 30.662 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | ALA | 0 | -0.039 | -0.019 | 32.070 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | GLY | 0 | 0.047 | 0.042 | 31.729 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | ALA | 0 | 0.031 | -0.004 | 28.875 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | SER | 0 | -0.029 | -0.024 | 28.931 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | ALA | 0 | 0.002 | 0.022 | 30.551 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | LEU | 0 | -0.044 | -0.004 | 23.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | SER | 0 | 0.001 | -0.008 | 27.228 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | LEU | 0 | 0.057 | 0.028 | 21.270 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | ASN | 0 | 0.016 | 0.001 | 24.527 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 41 | ALA | 0 | -0.007 | 0.012 | 27.204 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 42 | ILE | 0 | 0.025 | 0.019 | 21.316 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 43 | ALA | 0 | -0.006 | -0.010 | 23.479 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 44 | LYS | 1 | 0.970 | 0.984 | 24.453 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | ARG | 1 | 0.817 | 0.890 | 25.393 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | MET | 0 | -0.030 | 0.006 | 18.566 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | GLY | 0 | 0.003 | 0.018 | 23.899 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | MET | 0 | -0.039 | -0.004 | 18.371 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | SER | 0 | 0.016 | 0.000 | 23.785 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | GLY | 0 | 0.047 | 0.007 | 23.663 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | PRO | 0 | 0.023 | 0.002 | 23.701 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | ALA | 0 | 0.002 | -0.001 | 20.080 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | LEU | 0 | 0.019 | 0.010 | 18.808 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | TYR | 0 | -0.001 | -0.015 | 18.802 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | ARG | 1 | 0.741 | 0.873 | 16.696 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | TYR | 0 | -0.073 | -0.042 | 12.184 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | PHE | 0 | 0.045 | 0.010 | 14.867 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | ASP | -1 | -0.812 | -0.878 | 17.671 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | GLY | 0 | 0.028 | -0.002 | 20.341 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | ARG | 1 | 0.788 | 0.885 | 21.977 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | ASP | -1 | -0.773 | -0.888 | 23.638 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | GLU | -1 | -0.840 | -0.892 | 18.047 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | LEU | 0 | -0.030 | -0.014 | 18.917 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | ILE | 0 | 0.004 | -0.001 | 20.087 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | THR | 0 | 0.026 | 0.016 | 19.231 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | GLU | -1 | -0.851 | -0.912 | 15.024 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | LEU | 0 | -0.046 | -0.006 | 17.315 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | ILE | 0 | 0.045 | 0.018 | 20.039 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | ARG | 1 | 0.746 | 0.835 | 14.873 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | ASP | -1 | -0.787 | -0.868 | 15.618 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | ALA | 0 | 0.005 | 0.015 | 18.259 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | TYR | 0 | 0.031 | 0.005 | 21.074 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | ARG | 1 | 0.866 | 0.939 | 14.239 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | SER | 0 | 0.029 | 0.005 | 18.933 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | GLN | 0 | 0.009 | 0.010 | 20.706 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | ALA | 0 | 0.028 | 0.010 | 20.723 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | ASP | -1 | -0.849 | -0.929 | 18.006 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | SER | 0 | -0.050 | -0.015 | 21.019 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | LEU | 0 | 0.019 | 0.000 | 24.524 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | ARG | 1 | 0.744 | 0.828 | 18.378 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | ALA | 0 | -0.021 | -0.002 | 22.801 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | ALA | 0 | 0.017 | 0.014 | 24.179 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | ALA | 0 | 0.028 | 0.018 | 26.496 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | ALA | 0 | -0.043 | -0.016 | 23.796 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | SER | 0 | -0.126 | -0.073 | 25.861 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | GLY | 0 | -0.002 | -0.002 | 28.474 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | ALA | 0 | -0.064 | -0.017 | 30.711 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 88 | ASP | -1 | -0.770 | -0.892 | 32.489 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 89 | LEU | 0 | 0.005 | -0.011 | 34.179 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | ALA | 0 | 0.005 | -0.003 | 35.639 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | GLY | 0 | 0.042 | 0.022 | 33.925 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | LEU | 0 | -0.001 | -0.016 | 29.923 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 93 | ALA | 0 | -0.011 | 0.001 | 31.560 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 94 | HIS | 0 | -0.059 | -0.046 | 33.835 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 95 | ALA | 0 | 0.013 | 0.018 | 28.409 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 96 | LEU | 0 | -0.031 | -0.009 | 29.208 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 97 | ARG | 1 | 0.804 | 0.862 | 30.587 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 98 | ALA | 0 | -0.008 | -0.005 | 29.992 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 99 | TRP | 0 | -0.003 | -0.017 | 23.470 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 100 | ALA | 0 | -0.004 | -0.009 | 28.069 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | LEU | 0 | -0.032 | -0.028 | 30.677 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | ASP | -1 | -0.886 | -0.905 | 26.142 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | ASP | -1 | -0.814 | -0.910 | 25.236 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | PRO | 0 | 0.051 | 0.014 | 28.650 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 105 | GLN | 0 | -0.017 | 0.000 | 27.934 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 106 | ARG | 1 | 0.730 | 0.850 | 22.626 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 107 | TYR | 0 | 0.007 | 0.021 | 26.244 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 108 | PHE | 0 | -0.008 | -0.029 | 29.155 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 109 | LEU | 0 | -0.081 | -0.025 | 23.685 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 110 | ILE | 0 | -0.063 | -0.024 | 24.250 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 111 | PHE | 0 | -0.058 | -0.027 | 28.359 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 112 | GLY | 0 | 0.042 | 0.023 | 32.008 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 113 | THR | 0 | -0.052 | -0.029 | 33.799 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 114 | PRO | 0 | 0.024 | 0.020 | 32.135 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 115 | VAL | 0 | 0.022 | 0.008 | 27.974 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 116 | PRO | 0 | 0.046 | 0.013 | 31.234 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 117 | GLY | 0 | -0.024 | -0.015 | 32.192 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 118 | TYR | 0 | -0.062 | -0.043 | 23.209 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 119 | ARG | 1 | 0.920 | 0.951 | 28.038 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 120 | ALA | 0 | 0.018 | 0.015 | 24.732 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 121 | PRO | 0 | 0.014 | 0.013 | 21.086 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 122 | ASP | -1 | -0.844 | -0.919 | 23.691 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 123 | ASP | -1 | -0.817 | -0.893 | 19.420 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 124 | ILE | 0 | -0.026 | -0.023 | 21.162 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 125 | THR | 0 | -0.032 | -0.029 | 22.669 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 126 | GLU | -1 | -0.928 | -0.958 | 21.515 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 127 | ILE | 0 | -0.070 | -0.034 | 17.336 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 128 | ALA | 0 | -0.003 | 0.001 | 21.214 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 129 | ALA | 0 | 0.006 | -0.001 | 24.667 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 130 | GLU | -1 | -0.809 | -0.875 | 19.348 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 131 | THR | 0 | 0.004 | 0.000 | 23.496 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 132 | MET | 0 | -0.016 | -0.014 | 25.431 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 133 | ALA | 0 | -0.029 | -0.003 | 25.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 134 | VAL | 0 | 0.056 | 0.022 | 25.120 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 135 | ILE | 0 | -0.013 | 0.005 | 28.099 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 136 | VAL | 0 | -0.004 | -0.004 | 31.153 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | ASP | -1 | -0.839 | -0.888 | 28.654 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | ALA | 0 | 0.005 | 0.005 | 31.887 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | CYS | 0 | -0.089 | -0.034 | 33.661 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | ALA | 0 | -0.051 | -0.009 | 35.488 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | ALA | 0 | -0.020 | -0.007 | 37.295 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | LEU | 0 | -0.009 | -0.019 | 39.035 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | PRO | 0 | -0.031 | 0.004 | 41.537 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | PRO | 0 | -0.003 | 0.001 | 40.481 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | SER | 0 | -0.041 | -0.049 | 42.113 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | ASP | -1 | -0.898 | -0.939 | 43.153 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | GLY | 0 | -0.033 | -0.013 | 44.525 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | THR | 0 | -0.014 | 0.006 | 45.435 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | ASP | -1 | -0.924 | -0.952 | 47.368 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | GLY | 0 | 0.053 | 0.013 | 48.323 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | ALA | 0 | -0.045 | -0.024 | 48.299 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | PHE | 0 | -0.010 | -0.009 | 40.209 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | ASP | -1 | -0.780 | -0.911 | 43.392 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | ALA | 0 | 0.030 | 0.014 | 43.774 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | HIS | 0 | -0.025 | -0.005 | 41.234 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | LEU | 0 | 0.001 | -0.011 | 38.733 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | ASP | -1 | -0.853 | -0.904 | 39.801 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | THR | 0 | -0.037 | -0.014 | 40.819 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | HIS | 0 | -0.107 | -0.036 | 38.222 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | ARG | 1 | 0.917 | 0.965 | 35.754 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | GLN | 0 | 0.007 | -0.023 | 32.664 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | TRP | 0 | -0.025 | -0.009 | 30.056 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | ALA | 0 | -0.031 | -0.016 | 29.904 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | GLY | 0 | -0.055 | -0.001 | 31.130 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | ASP | -1 | -0.879 | -0.950 | 30.644 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | ARG | 1 | 0.764 | 0.856 | 29.316 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | PRO | 0 | 0.015 | 0.005 | 32.119 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | ALA | 0 | -0.004 | 0.013 | 35.061 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | PRO | 0 | 0.092 | 0.052 | 36.847 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | SER | 0 | 0.003 | -0.045 | 39.704 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | SER | 0 | 0.044 | 0.015 | 40.847 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | ALA | 0 | -0.004 | 0.006 | 37.830 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | LEU | 0 | 0.013 | 0.012 | 34.754 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | HIS | 1 | 0.882 | 0.931 | 37.404 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | ARG | 1 | 0.955 | 0.987 | 38.986 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | ALA | 0 | 0.100 | 0.033 | 33.926 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | LEU | 0 | -0.012 | -0.007 | 34.767 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | SER | 0 | -0.035 | -0.010 | 36.880 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | PHE | 0 | 0.028 | 0.007 | 32.426 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | TRP | 0 | 0.038 | 0.015 | 28.218 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | SER | 0 | -0.048 | -0.052 | 34.948 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | ARG | 1 | 0.796 | 0.877 | 37.895 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 183 | LEU | 0 | 0.010 | 0.012 | 35.602 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | HIS | 1 | 0.867 | 0.927 | 30.544 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | GLY | 0 | 0.034 | 0.042 | 35.850 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | VAL | 0 | -0.010 | -0.003 | 39.011 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | LEU | 0 | 0.018 | 0.009 | 33.457 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | SER | 0 | -0.057 | -0.040 | 36.138 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | LEU | 0 | 0.015 | 0.008 | 37.245 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | GLU | -1 | -0.754 | -0.823 | 38.413 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | LEU | 0 | -0.009 | 0.006 | 33.298 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | ALA | 0 | -0.046 | -0.009 | 37.308 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | GLY | 0 | 0.016 | 0.020 | 39.364 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 194 | GLN | 0 | -0.060 | -0.034 | 42.145 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 195 | PHE | 0 | 0.052 | 0.004 | 42.541 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 196 | THR | 0 | -0.039 | -0.032 | 44.709 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 197 | GLY | 0 | -0.037 | -0.019 | 46.916 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 198 | MET | 0 | -0.027 | -0.003 | 49.182 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 199 | GLY | 0 | -0.043 | -0.009 | 50.262 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 200 | PHE | 0 | -0.036 | -0.015 | 46.216 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 201 | ASP | -1 | -0.825 | -0.911 | 44.570 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 202 | SER | 0 | 0.011 | -0.035 | 41.497 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 203 | ALA | 0 | 0.013 | 0.005 | 41.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 204 | LEU | 0 | -0.017 | -0.010 | 42.059 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 205 | LEU | 0 | -0.016 | 0.005 | 44.626 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 206 | PHE | 0 | 0.017 | -0.001 | 35.868 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 207 | GLU | -1 | -0.807 | -0.900 | 40.848 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 208 | ALA | 0 | -0.043 | -0.003 | 43.034 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 209 | GLU | -1 | -0.833 | -0.920 | 42.294 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 210 | LEU | 0 | -0.030 | -0.006 | 38.222 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 211 | LYS | 1 | 0.796 | 0.875 | 41.636 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 212 | ASP | -1 | -0.852 | -0.900 | 44.755 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 213 | LEU | 0 | -0.036 | -0.005 | 38.455 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 214 | LEU | 0 | -0.057 | -0.024 | 40.761 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 215 | GLY | 0 | -0.054 | -0.021 | 42.844 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 216 | PRO | 0 | -0.021 | -0.001 | 44.962 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |