![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YZKL2
Calculation Name: 3V8B-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3V8B
Chain ID: A
UniProt ID: Q92U42
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 | 257 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3085291.164364 |
---|---|
FMO2-HF: Nuclear repulsion | 2991904.407734 |
FMO2-HF: Total energy | -93386.75663 |
FMO2-MP2: Total energy | -93665.241905 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031345/ligand_interaction/ligand_F031345.png)
Ligand Interaction
![ligand interaction](./Kdata/F031345/ligand_interaction/ligand_interaction_F031345.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:4:PRO)
Summations of interaction energy for
fragment #1(A:4:PRO)
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. |
-2.645 | 0.038 | 0.027 | -0.97 | -1.74 | 0.001 |
Interaction energy analysis for fragmet #1(A:4:PRO)
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 | 6 | PRO | 0 | -0.024 | -0.006 | 3.714 | -0.427 | 1.504 | 0.016 | -0.803 | -1.144 | 0.002 |
4 | A | 7 | VAL | 0 | 0.029 | 0.005 | 4.827 | 0.438 | 0.499 | -0.001 | -0.006 | -0.054 | 0.000 |
5 | A | 8 | ALA | 0 | 0.023 | 0.004 | 7.994 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | LEU | 0 | -0.008 | 0.006 | 11.432 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | ILE | 0 | -0.004 | 0.004 | 14.830 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | THR | 0 | 0.028 | 0.018 | 17.662 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | GLY | 0 | 0.049 | 0.013 | 21.180 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | ALA | 0 | -0.051 | -0.026 | 19.912 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | GLY | 0 | 0.020 | 0.016 | 21.928 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | SER | 0 | 0.041 | 0.010 | 25.028 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | GLY | 0 | 0.042 | 0.023 | 25.602 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | ILE | 0 | 0.058 | 0.016 | 23.293 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | GLY | 0 | 0.020 | 0.034 | 21.701 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | ARG | 1 | 0.864 | 0.917 | 20.614 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | ALA | 0 | 0.025 | 0.012 | 20.934 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | THR | 0 | -0.028 | -0.048 | 17.202 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | ALA | 0 | -0.021 | -0.012 | 16.541 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | LEU | 0 | 0.021 | 0.013 | 16.113 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ALA | 0 | -0.004 | 0.001 | 17.052 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | LEU | 0 | -0.038 | -0.033 | 12.851 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | ALA | 0 | 0.018 | 0.015 | 12.339 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | ALA | 0 | -0.025 | -0.003 | 12.994 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | ASP | -1 | -0.836 | -0.878 | 10.542 | -0.694 | -0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | GLY | 0 | -0.034 | -0.011 | 8.762 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | VAL | 0 | -0.091 | -0.041 | 7.994 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | THR | 0 | 0.012 | 0.008 | 7.965 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | VAL | 0 | -0.011 | -0.011 | 9.801 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | GLY | 0 | 0.016 | -0.006 | 13.105 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | ALA | 0 | 0.016 | 0.011 | 15.227 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | LEU | 0 | 0.026 | 0.006 | 18.500 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | GLY | 0 | 0.001 | -0.018 | 21.032 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | ARG | 1 | 0.865 | 0.907 | 24.781 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | THR | 0 | -0.055 | -0.039 | 28.034 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | ARG | 1 | 0.809 | 0.889 | 25.629 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | THR | 0 | 0.056 | 0.027 | 25.968 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | GLU | -1 | -0.873 | -0.890 | 26.727 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | VAL | 0 | -0.039 | -0.032 | 21.775 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | GLU | -1 | -0.890 | -0.966 | 21.860 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | GLU | -1 | -0.941 | -0.957 | 23.181 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | VAL | 0 | -0.004 | -0.013 | 20.017 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | ALA | 0 | -0.057 | -0.026 | 18.660 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | ASP | -1 | -0.921 | -0.975 | 19.062 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | GLU | -1 | -0.862 | -0.886 | 21.545 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | ILE | 0 | -0.031 | -0.015 | 14.868 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | VAL | 0 | -0.028 | -0.023 | 16.280 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | GLY | 0 | -0.020 | -0.004 | 17.698 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | ALA | 0 | -0.009 | -0.002 | 18.438 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | GLY | 0 | -0.048 | -0.021 | 15.204 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | GLY | 0 | 0.001 | 0.015 | 12.266 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | GLN | 0 | -0.042 | -0.034 | 9.284 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | ALA | 0 | 0.043 | 0.016 | 12.568 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | ILE | 0 | -0.049 | -0.026 | 14.739 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | ALA | 0 | 0.054 | 0.047 | 17.202 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | LEU | 0 | -0.057 | -0.027 | 17.033 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | GLU | -1 | -0.749 | -0.867 | 21.430 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | ALA | 0 | -0.012 | -0.016 | 24.121 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | ASP | -1 | -0.816 | -0.864 | 26.014 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | VAL | 0 | 0.035 | -0.001 | 24.513 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | SER | 0 | -0.038 | -0.031 | 26.842 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ASP | -1 | -0.765 | -0.880 | 29.152 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | GLU | -1 | -0.843 | -0.915 | 27.153 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | LEU | 0 | -0.049 | -0.018 | 26.209 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | GLN | 0 | 0.020 | -0.012 | 25.812 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | MET | 0 | 0.000 | 0.036 | 21.916 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ARG | 1 | 0.820 | 0.892 | 21.652 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | ASN | 0 | -0.027 | -0.018 | 21.266 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | ALA | 0 | 0.087 | 0.047 | 20.499 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | VAL | 0 | -0.003 | -0.011 | 16.295 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | ARG | 1 | 0.882 | 0.946 | 16.195 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | ASP | -1 | -0.867 | -0.947 | 16.689 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | LEU | 0 | -0.010 | 0.007 | 12.413 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | VAL | 0 | -0.019 | -0.009 | 12.081 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | LEU | 0 | -0.083 | -0.043 | 12.630 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | LYS | 1 | 0.891 | 0.964 | 12.507 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | PHE | 0 | -0.022 | -0.025 | 8.503 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | GLY | 0 | 0.002 | 0.020 | 7.930 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | HIS | 0 | -0.078 | -0.045 | 4.109 | -0.010 | 0.278 | 0.001 | -0.043 | -0.246 | 0.000 |
80 | A | 83 | LEU | 0 | -0.012 | -0.013 | 8.811 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | ASP | -1 | -0.773 | -0.855 | 5.500 | -2.172 | -2.172 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | ILE | 0 | 0.002 | -0.003 | 8.794 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | VAL | 0 | -0.013 | -0.005 | 11.638 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | VAL | 0 | 0.034 | 0.015 | 15.300 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | ALA | 0 | -0.006 | -0.006 | 17.999 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | ASN | 0 | -0.029 | -0.032 | 21.271 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ALA | 0 | -0.032 | 0.002 | 23.384 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | GLY | 0 | -0.002 | -0.009 | 25.580 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ILE | 0 | -0.044 | -0.019 | 29.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | ASN | 0 | 0.062 | 0.019 | 32.858 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | GLY | 0 | 0.050 | 0.031 | 35.748 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | VAL | 0 | -0.043 | -0.019 | 37.952 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | TRP | 0 | -0.092 | -0.030 | 37.236 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ALA | 0 | 0.056 | 0.019 | 43.246 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | PRO | 0 | 0.055 | 0.029 | 46.799 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | ILE | 0 | -0.054 | -0.027 | 45.706 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | ASP | -1 | -0.886 | -0.945 | 48.512 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | ASP | -1 | -0.805 | -0.895 | 49.827 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | LEU | 0 | -0.026 | -0.014 | 43.003 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | LYS | 1 | 0.833 | 0.925 | 47.197 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | PRO | 0 | 0.016 | -0.009 | 45.185 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | PHE | 0 | 0.075 | 0.031 | 42.928 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | GLU | -1 | -0.723 | -0.814 | 41.401 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | TRP | 0 | 0.030 | 0.018 | 40.239 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | ASP | -1 | -0.894 | -0.964 | 38.936 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | GLU | -1 | -0.884 | -0.930 | 36.710 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | THR | 0 | 0.013 | -0.003 | 35.404 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ILE | 0 | -0.015 | -0.009 | 34.244 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | ALA | 0 | -0.023 | -0.011 | 33.301 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | VAL | 0 | -0.001 | -0.007 | 30.282 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | ASN | 0 | 0.022 | 0.017 | 29.453 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | LEU | 0 | -0.002 | 0.017 | 28.973 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | ARG | 1 | 0.868 | 0.932 | 29.265 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | GLY | 0 | 0.072 | 0.047 | 27.317 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | THR | 0 | -0.017 | -0.014 | 24.847 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | PHE | 0 | -0.015 | -0.015 | 24.334 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | LEU | 0 | -0.026 | -0.011 | 24.583 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | THR | 0 | 0.002 | -0.016 | 20.074 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | LEU | 0 | -0.015 | 0.019 | 19.882 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | HIS | 0 | -0.014 | -0.007 | 20.212 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | LEU | 0 | -0.019 | -0.014 | 20.705 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | THR | 0 | -0.012 | -0.023 | 15.748 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | VAL | 0 | 0.020 | 0.009 | 15.702 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | PRO | 0 | -0.018 | -0.009 | 16.479 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | TYR | 0 | 0.038 | 0.027 | 13.003 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | LEU | 0 | 0.035 | 0.024 | 11.700 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | LYS | 1 | 0.762 | 0.865 | 12.117 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | GLN | 0 | -0.069 | -0.030 | 12.359 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ARG | 1 | 0.771 | 0.879 | 3.476 | 1.203 | 1.606 | 0.011 | -0.118 | -0.296 | -0.001 |
130 | A | 133 | GLY | 0 | -0.018 | 0.000 | 8.503 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | GLY | 0 | 0.002 | -0.006 | 10.749 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | GLY | 0 | 0.005 | -0.003 | 10.129 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | ALA | 0 | -0.071 | -0.021 | 11.150 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | ILE | 0 | 0.010 | 0.005 | 13.458 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | VAL | 0 | -0.023 | -0.011 | 16.797 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | VAL | 0 | -0.007 | -0.003 | 19.516 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | VAL | 0 | 0.009 | 0.012 | 22.690 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | SER | 0 | 0.000 | -0.010 | 25.065 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | SER | 0 | 0.020 | -0.010 | 28.514 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | ILE | 0 | 0.034 | 0.030 | 31.331 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | ASN | 0 | 0.013 | 0.023 | 34.172 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | GLY | 0 | 0.022 | 0.010 | 34.616 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | THR | 0 | -0.077 | -0.052 | 31.492 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | ARG | 1 | 0.819 | 0.900 | 33.172 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | THR | 0 | -0.032 | -0.014 | 37.052 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | PHE | 0 | 0.022 | -0.002 | 38.587 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | THR | 0 | -0.001 | -0.006 | 41.907 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | THR | 0 | -0.024 | -0.019 | 39.247 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | PRO | 0 | 0.023 | 0.020 | 42.369 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | GLY | 0 | 0.108 | 0.057 | 44.386 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | ALA | 0 | 0.005 | 0.012 | 39.621 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | THR | 0 | -0.018 | -0.008 | 39.964 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | ALA | 0 | 0.050 | 0.024 | 39.072 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | TYR | 0 | 0.001 | 0.019 | 32.766 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | THR | 0 | 0.014 | -0.004 | 35.324 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | ALA | 0 | 0.004 | 0.008 | 36.156 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | THR | 0 | -0.069 | -0.043 | 32.606 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | LYS | 1 | 0.851 | 0.944 | 28.929 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | ALA | 0 | 0.045 | 0.029 | 31.451 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | ALA | 0 | -0.013 | -0.010 | 32.396 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | GLN | 0 | 0.018 | 0.004 | 26.782 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | VAL | 0 | 0.013 | 0.002 | 27.409 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | ALA | 0 | 0.002 | 0.009 | 28.294 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | ILE | 0 | -0.003 | -0.008 | 25.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | VAL | 0 | 0.005 | 0.010 | 23.190 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | GLN | 0 | -0.044 | -0.027 | 24.260 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | GLN | 0 | -0.025 | -0.010 | 26.507 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | LEU | 0 | 0.014 | -0.004 | 22.320 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | ALA | 0 | 0.005 | 0.013 | 21.420 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | LEU | 0 | -0.023 | -0.004 | 22.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | GLU | -1 | -0.836 | -0.894 | 22.555 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | LEU | 0 | 0.004 | -0.007 | 18.478 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | GLY | 0 | 0.083 | 0.054 | 18.227 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | LYS | 1 | 0.790 | 0.883 | 18.374 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | HIS | 0 | -0.046 | -0.029 | 16.183 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | HIS | 0 | 0.031 | 0.020 | 12.966 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | ILE | 0 | -0.020 | 0.003 | 13.080 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | ARG | 1 | 0.804 | 0.911 | 12.681 | 0.608 | 0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | VAL | 0 | 0.016 | 0.001 | 16.603 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | ASN | 0 | -0.022 | -0.030 | 18.371 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | ALA | 0 | 0.023 | 0.008 | 21.447 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | VAL | 0 | 0.011 | 0.012 | 22.272 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | CYS | 0 | -0.034 | -0.018 | 25.092 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | PRO | 0 | 0.039 | 0.024 | 27.435 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | GLY | 0 | -0.004 | -0.015 | 29.957 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | ALA | 0 | -0.023 | -0.012 | 32.970 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | ILE | 0 | -0.025 | -0.008 | 28.802 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | GLU | -1 | -0.759 | -0.833 | 30.301 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | THR | 0 | -0.044 | -0.007 | 33.381 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | ASN | 0 | -0.066 | -0.058 | 36.391 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | ILE | 0 | -0.045 | -0.038 | 37.028 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 195 | SER | 0 | 0.017 | -0.012 | 39.061 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 196 | ASP | -1 | -0.836 | -0.889 | 38.871 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 197 | ASN | 0 | -0.029 | -0.025 | 38.726 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | THR | 0 | 0.000 | -0.003 | 40.443 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | LYS | 1 | 0.814 | 0.901 | 39.200 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | LEU | 0 | -0.045 | -0.001 | 42.785 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | ARG | 1 | 0.732 | 0.817 | 44.475 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | HIS | 0 | 0.005 | -0.013 | 48.048 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | GLU | -1 | -0.807 | -0.900 | 46.324 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | GLU | -1 | -0.963 | -0.989 | 49.389 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | GLU | -1 | -0.946 | -0.955 | 52.583 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | THR | 0 | -0.086 | -0.061 | 48.123 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | ALA | 0 | -0.030 | -0.006 | 48.385 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | ILE | 0 | -0.012 | -0.004 | 49.046 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | PRO | 0 | -0.009 | -0.010 | 50.202 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | VAL | 0 | -0.033 | -0.017 | 47.804 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | GLU | -1 | -0.897 | -0.940 | 50.292 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 212 | TRP | 0 | -0.005 | -0.015 | 45.757 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | PRO | 0 | -0.001 | -0.011 | 48.470 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | LYS | 1 | 0.889 | 0.942 | 46.824 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | GLY | 0 | 0.077 | 0.059 | 44.134 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 216 | GLN | 0 | 0.060 | 0.018 | 39.960 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | VAL | 0 | -0.020 | -0.005 | 36.236 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | PRO | 0 | 0.003 | -0.005 | 38.940 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 219 | ILE | 0 | -0.056 | -0.005 | 33.958 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | THR | 0 | -0.004 | -0.020 | 34.769 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 221 | ASP | -1 | -0.924 | -0.951 | 37.786 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 222 | GLY | 0 | -0.057 | -0.034 | 40.538 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 223 | GLN | 0 | -0.012 | 0.002 | 37.909 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 224 | PRO | 0 | 0.012 | 0.031 | 35.138 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 225 | GLY | 0 | 0.021 | 0.004 | 31.915 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 226 | ARG | 1 | 0.789 | 0.865 | 28.269 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 227 | SER | 0 | -0.010 | -0.039 | 26.094 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 228 | GLU | -1 | -0.871 | -0.960 | 23.923 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | ASP | -1 | -0.851 | -0.910 | 23.609 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | VAL | 0 | -0.036 | -0.033 | 23.828 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 231 | ALA | 0 | 0.009 | 0.027 | 20.583 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 232 | GLU | -1 | -0.818 | -0.898 | 19.287 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 233 | LEU | 0 | -0.035 | -0.005 | 19.474 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 234 | ILE | 0 | 0.003 | -0.007 | 17.295 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 235 | ARG | 1 | 0.809 | 0.869 | 14.549 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 236 | PHE | 0 | -0.036 | -0.019 | 14.772 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 237 | LEU | 0 | 0.018 | 0.010 | 15.539 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 238 | VAL | 0 | 0.006 | 0.005 | 12.600 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 239 | SER | 0 | -0.026 | -0.010 | 10.896 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 240 | GLU | -1 | -0.768 | -0.883 | 9.208 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 241 | ARG | 1 | 0.773 | 0.863 | 11.274 | 0.776 | 0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 242 | ALA | 0 | 0.000 | 0.012 | 14.416 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 243 | ARG | 1 | 0.845 | 0.903 | 13.014 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 244 | HIS | 0 | -0.010 | -0.006 | 14.872 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 245 | VAL | 0 | -0.037 | -0.005 | 17.982 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 246 | THR | 0 | 0.044 | 0.023 | 18.342 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 247 | GLY | 0 | 0.033 | 0.014 | 20.492 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 248 | SER | 0 | -0.021 | -0.011 | 23.006 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 249 | PRO | 0 | 0.009 | 0.005 | 24.065 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 250 | VAL | 0 | 0.002 | 0.010 | 23.400 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 251 | TRP | 0 | -0.032 | -0.026 | 26.460 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 252 | ILE | 0 | 0.001 | 0.005 | 26.056 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 253 | ASP | -1 | -0.733 | -0.870 | 29.339 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 254 | GLY | 0 | 0.059 | 0.030 | 32.615 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 255 | GLY | 0 | 0.004 | -0.002 | 34.484 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 256 | GLN | 0 | 0.027 | 0.004 | 36.632 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 257 | GLY | 0 | 0.017 | -0.002 | 36.420 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 258 | LEU | 0 | -0.072 | -0.040 | 36.862 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 259 | LEU | 0 | -0.037 | 0.006 | 39.701 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 260 | ARG | 1 | 0.891 | 0.969 | 40.234 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |