![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: V24L1
Calculation Name: 1YFI-A-Xray316
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1YFI
Chain ID: A
UniProt ID: P11405
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 262 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -3528185.91036 |
---|---|
FMO2-HF: Nuclear repulsion | 3424836.121127 |
FMO2-HF: Total energy | -103349.789233 |
FMO2-MP2: Total energy | -103656.546177 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015898/ligand_interaction/ligand_F015898.png)
Ligand Interaction
![ligand interaction](./Kdata/F015898/ligand_interaction/ligand_interaction_F015898.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:1:MET )
Summations of interaction energy for
fragment #1(A:1:MET )
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. |
-11.014 | -7.524 | 11.746 | -5.24 | -9.994 | -0.033 |
Interaction energy analysis for fragmet #1(A:1:MET )
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 | 3 | THR | 0 | -0.048 | -0.052 | 1.994 | -3.994 | -0.951 | 4.471 | -3.272 | -4.241 | 0.005 |
4 | A | 4 | GLU | -1 | -0.904 | -0.951 | 2.836 | 1.993 | -0.016 | 0.041 | 2.380 | -0.412 | -0.001 |
5 | A | 5 | LEU | 0 | -0.024 | -0.010 | 5.872 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | LEU | 0 | 0.043 | 0.012 | 4.072 | 0.105 | 0.338 | 0.000 | -0.060 | -0.173 | 0.000 |
7 | A | 7 | SER | 0 | -0.057 | -0.012 | 6.229 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.938 | 0.971 | 7.700 | 0.790 | 0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LEU | 0 | -0.009 | 0.014 | 10.362 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | TYR | 0 | -0.025 | -0.053 | 7.945 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASP | -1 | -0.955 | -0.963 | 11.667 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ASP | -1 | -0.814 | -0.905 | 13.720 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | PHE | 0 | -0.112 | -0.058 | 14.812 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLY | 0 | 0.005 | -0.009 | 16.472 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ILE | 0 | -0.041 | -0.033 | 12.155 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.808 | -0.912 | 12.095 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLN | 0 | -0.020 | 0.004 | 14.798 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | -0.050 | -0.008 | 17.143 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | 0.089 | 0.044 | 17.800 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | HIS | 0 | 0.066 | 0.037 | 15.020 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | -0.084 | -0.061 | 18.891 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | GLN | 0 | -0.054 | -0.022 | 20.924 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | HIS | 0 | 0.040 | 0.009 | 19.429 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | GLY | 0 | -0.007 | 0.002 | 19.871 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | VAL | 0 | 0.102 | 0.039 | 20.482 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | -0.022 | -0.014 | 15.415 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | SER | 0 | -0.020 | -0.016 | 16.299 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASP | -1 | -0.900 | -0.939 | 17.587 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ARG | 1 | 0.886 | 0.948 | 16.667 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | 0.033 | 0.024 | 11.371 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLY | 0 | -0.010 | 0.004 | 13.784 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LYS | 1 | 0.893 | 0.934 | 16.074 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LEU | 0 | -0.033 | -0.001 | 10.035 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | TYR | 0 | -0.044 | -0.078 | 7.161 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLU | -1 | -0.850 | -0.915 | 12.302 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LYS | 1 | 0.890 | 0.940 | 14.494 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | -0.034 | -0.020 | 6.165 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ILE | 0 | -0.004 | 0.003 | 11.989 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | LEU | 0 | -0.010 | -0.007 | 13.847 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ASP | -1 | -0.826 | -0.928 | 13.922 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ILE | 0 | -0.057 | -0.022 | 9.860 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | PHE | 0 | -0.061 | -0.036 | 14.237 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LYS | 1 | 0.947 | 0.990 | 17.598 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ASP | -1 | -0.806 | -0.898 | 19.370 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ILE | 0 | 0.032 | 0.017 | 19.695 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.912 | -0.961 | 18.837 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | SER | 0 | -0.070 | -0.051 | 15.659 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LEU | 0 | -0.008 | 0.009 | 15.024 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LYS | 1 | 0.968 | 0.979 | 16.152 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LYS | 1 | 0.938 | 0.988 | 11.078 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | TYR | 0 | -0.027 | -0.038 | 9.314 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASN | 0 | -0.004 | 0.009 | 11.837 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | THR | 0 | 0.027 | 0.015 | 12.239 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ASN | 0 | -0.010 | -0.020 | 10.849 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ALA | 0 | 0.015 | 0.023 | 8.934 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | PHE | 0 | -0.008 | -0.007 | 6.238 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | PRO | 0 | -0.001 | 0.002 | 5.163 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLN | 0 | 0.043 | 0.019 | 2.059 | -8.453 | -7.872 | 6.096 | -3.220 | -3.456 | -0.043 |
59 | A | 59 | GLU | -1 | -0.719 | -0.829 | 5.824 | -1.437 | -1.437 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LYS | 1 | 0.912 | 0.967 | 8.705 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ASP | -1 | -0.876 | -0.934 | 8.281 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ILE | 0 | -0.005 | -0.005 | 6.757 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | SER | 0 | 0.017 | -0.006 | 10.637 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | SER | 0 | -0.011 | -0.009 | 13.441 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LYS | 1 | 0.770 | 0.891 | 9.882 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LEU | 0 | -0.020 | -0.003 | 14.874 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.028 | 0.003 | 16.739 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LYS | 1 | 0.985 | 0.994 | 18.328 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ALA | 0 | -0.062 | -0.017 | 18.894 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LEU | 0 | -0.043 | -0.028 | 20.696 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ASN | 0 | -0.079 | -0.029 | 22.853 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LEU | 0 | -0.004 | 0.003 | 22.849 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ASP | -1 | -0.873 | -0.928 | 22.709 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LEU | 0 | -0.026 | -0.036 | 18.552 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | ASP | -1 | -0.900 | -0.949 | 22.324 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ASN | 0 | -0.087 | -0.041 | 25.316 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ILE | 0 | -0.049 | -0.024 | 22.461 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.038 | -0.019 | 25.331 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ASP | -1 | -0.890 | -0.960 | 25.308 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | VAL | 0 | -0.054 | -0.030 | 20.677 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | 0.002 | 0.026 | 23.312 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | SER | 0 | 0.007 | -0.011 | 19.157 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | SER | 0 | -0.065 | -0.038 | 22.075 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASP | -1 | -0.810 | -0.916 | 22.144 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | THR | 0 | -0.124 | -0.043 | 23.118 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ASP | -1 | -0.873 | -0.938 | 25.860 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.063 | -0.040 | 28.618 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLY | 0 | 0.039 | 0.041 | 31.747 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ARG | 1 | 0.938 | 0.954 | 33.699 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | THR | 0 | -0.036 | -0.001 | 34.130 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ILE | 0 | 0.013 | -0.007 | 33.537 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ALA | 0 | 0.008 | 0.008 | 37.014 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLY | 0 | 0.038 | 0.006 | 35.281 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLY | 0 | -0.058 | -0.023 | 34.092 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | SER | 0 | 0.019 | -0.010 | 30.317 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | 0.008 | 0.010 | 29.522 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.888 | 0.962 | 25.528 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | -0.055 | -0.015 | 24.444 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ASP | -1 | -0.807 | -0.896 | 20.675 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ALA | 0 | 0.035 | 0.011 | 20.106 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | THR | 0 | -0.058 | -0.021 | 22.255 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ILE | 0 | 0.042 | 0.022 | 18.070 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ARG | 1 | 0.922 | 0.967 | 22.631 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | PHE | 0 | 0.017 | 0.016 | 20.163 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | THR | 0 | 0.020 | 0.005 | 25.811 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | PHE | 0 | 0.023 | 0.008 | 26.387 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | HIS | 0 | 0.085 | 0.029 | 30.065 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ASN | 0 | -0.050 | -0.005 | 32.441 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLN | 0 | 0.033 | 0.012 | 34.002 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | SER | 0 | -0.071 | -0.009 | 33.384 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | SER | 0 | 0.021 | -0.018 | 29.943 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ARG | 1 | 0.891 | 0.951 | 26.362 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LEU | 0 | -0.050 | -0.017 | 26.734 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.022 | -0.008 | 22.101 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | PRO | 0 | -0.018 | 0.012 | 23.279 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | LEU | 0 | 0.017 | -0.010 | 18.081 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ASN | 0 | -0.018 | -0.023 | 20.388 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ILE | 0 | -0.017 | -0.004 | 14.721 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LYS | 1 | 0.895 | 0.957 | 15.996 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | HIS | 0 | 0.046 | 0.032 | 12.330 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.020 | -0.022 | 13.096 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | SER | 0 | 0.087 | 0.075 | 12.990 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | LYS | 1 | 0.848 | 0.912 | 14.064 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LYS | 1 | 0.972 | 0.980 | 15.814 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LYS | 1 | 0.858 | 0.930 | 17.740 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | VAL | 0 | 0.031 | 0.018 | 18.777 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | SER | 0 | -0.037 | -0.024 | 20.927 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ILE | 0 | 0.001 | -0.001 | 22.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | -0.036 | -0.018 | 24.591 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | GLU | -1 | -0.854 | -0.928 | 28.061 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | TYR | 0 | -0.036 | -0.038 | 30.268 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ASP | -1 | -0.790 | -0.901 | 34.829 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | VAL | 0 | -0.002 | -0.036 | 38.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | GLU | -1 | -0.763 | -0.875 | 40.081 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.031 | 0.003 | 36.930 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.011 | 0.011 | 35.361 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | CYS | 0 | -0.081 | -0.017 | 37.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | THR | 0 | 0.017 | 0.015 | 41.026 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | GLY | 0 | -0.032 | -0.015 | 37.639 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | VAL | 0 | -0.059 | -0.029 | 36.044 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | GLY | 0 | 0.010 | 0.012 | 38.485 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ILE | 0 | -0.073 | -0.043 | 40.048 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | SER | 0 | 0.038 | 0.012 | 43.624 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ASP | -1 | -0.886 | -0.944 | 47.021 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | GLY | 0 | 0.048 | 0.009 | 48.976 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLU | -1 | -0.809 | -0.874 | 48.339 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | LEU | 0 | 0.015 | 0.006 | 41.542 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | LYS | 1 | 0.866 | 0.916 | 43.566 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLU | -1 | -0.827 | -0.916 | 44.073 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | LEU | 0 | -0.020 | -0.001 | 43.292 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ILE | 0 | -0.007 | -0.008 | 38.724 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ARG | 1 | 0.888 | 0.942 | 40.606 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | LYS | 1 | 0.866 | 0.963 | 42.922 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | HIS | 0 | -0.004 | -0.009 | 35.650 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | GLN | 0 | 0.015 | 0.012 | 38.436 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | ASN | 0 | -0.017 | -0.019 | 39.508 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ASP | -1 | -0.862 | -0.943 | 41.093 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | GLN | 0 | -0.080 | -0.033 | 36.721 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | SER | 0 | -0.041 | -0.026 | 36.045 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ALA | 0 | 0.065 | 0.024 | 36.993 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | LYS | 1 | 0.919 | 0.953 | 38.793 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | LEU | 0 | -0.004 | 0.006 | 40.225 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | PHE | 0 | -0.047 | -0.006 | 41.491 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | THR | 0 | 0.052 | 0.031 | 43.826 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | PRO | 0 | 0.018 | -0.018 | 43.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | VAL | 0 | 0.073 | 0.044 | 44.328 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | GLN | 0 | 0.065 | 0.018 | 45.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | LYS | 1 | 0.925 | 0.979 | 39.063 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLN | 0 | -0.018 | -0.017 | 41.319 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ARG | 1 | 0.832 | 0.874 | 42.994 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | LEU | 0 | -0.014 | 0.000 | 38.984 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | THR | 0 | -0.038 | -0.040 | 38.144 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | GLU | -1 | -0.913 | -0.933 | 40.120 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | LEU | 0 | -0.009 | -0.006 | 43.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | LEU | 0 | -0.007 | -0.005 | 36.609 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLU | -1 | -0.921 | -0.947 | 38.880 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | PRO | 0 | 0.077 | 0.044 | 39.075 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | TYR | 0 | -0.043 | -0.031 | 38.872 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ARG | 1 | 0.844 | 0.940 | 34.482 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | GLU | -1 | -0.874 | -0.943 | 32.918 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | ARG | 1 | 0.949 | 0.984 | 33.063 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | PHE | 0 | 0.017 | -0.012 | 32.721 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ILE | 0 | -0.036 | -0.018 | 28.290 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | ARG | 1 | 0.921 | 0.967 | 29.497 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | TRP | 0 | 0.022 | 0.043 | 30.181 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | CYS | 0 | -0.061 | -0.018 | 29.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | VAL | 0 | -0.017 | -0.014 | 25.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | THR | 0 | -0.001 | -0.008 | 26.603 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | LEU | 0 | -0.034 | -0.012 | 28.723 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | ARG | 1 | 0.939 | 0.963 | 32.042 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | 0.018 | 0.011 | 33.045 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLU | -1 | -0.916 | -0.954 | 35.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | LYS | 1 | 0.868 | 0.919 | 32.027 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | SER | 0 | -0.042 | -0.032 | 30.980 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLU | -1 | -0.934 | -0.970 | 29.097 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | GLY | 0 | 0.007 | 0.023 | 28.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASN | 0 | -0.023 | -0.004 | 30.085 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | ILE | 0 | 0.056 | 0.014 | 27.947 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | LEU | 0 | -0.038 | -0.020 | 29.019 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | HIS | 0 | -0.096 | -0.061 | 29.099 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | PRO | 0 | 0.001 | 0.009 | 23.636 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | ASP | -1 | -0.720 | -0.852 | 24.568 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | LEU | 0 | -0.034 | -0.024 | 19.257 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | LEU | 0 | -0.071 | -0.035 | 19.695 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | ILE | 0 | 0.029 | 0.008 | 13.535 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ARG | 1 | 0.796 | 0.866 | 14.413 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | PHE | 0 | 0.085 | 0.037 | 8.331 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | GLN | 0 | -0.038 | -0.023 | 9.662 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | VAL | 0 | 0.015 | -0.003 | 8.436 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ILE | 0 | -0.049 | -0.042 | 8.780 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ASP | -1 | -0.910 | -0.944 | 9.351 | 0.661 | 0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | ARG | 1 | 0.860 | 0.932 | 10.481 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | GLU | -1 | -0.789 | -0.869 | 5.332 | 0.939 | 0.939 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | TYR | 0 | 0.020 | 0.012 | 2.298 | -2.455 | -1.178 | 1.128 | -0.986 | -1.419 | 0.006 |
215 | A | 215 | VAL | 0 | -0.057 | -0.017 | 4.045 | 1.253 | 1.618 | 0.010 | -0.082 | -0.293 | 0.000 |
216 | A | 216 | ASP | -1 | -0.853 | -0.928 | 5.458 | -0.811 | -0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | VAL | 0 | -0.028 | -0.014 | 7.282 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | THR | 0 | -0.021 | -0.006 | 9.894 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | ILE | 0 | 0.004 | -0.003 | 13.095 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LYS | 1 | 0.855 | 0.940 | 16.113 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | 0.089 | 0.069 | 19.772 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ILE | 0 | 0.015 | -0.019 | 22.948 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | ASP | -1 | -0.804 | -0.902 | 25.660 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | ASP | -1 | -0.845 | -0.917 | 23.283 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | TYR | 0 | -0.089 | -0.075 | 21.624 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | VAL | 0 | 0.002 | -0.015 | 24.025 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | SER | 0 | 0.036 | 0.013 | 26.926 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASP | -1 | -0.896 | -0.943 | 22.270 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ARG | 1 | 0.780 | 0.894 | 22.402 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | ILE | 0 | 0.079 | 0.038 | 27.127 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ALA | 0 | 0.003 | 0.009 | 27.876 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | GLU | -1 | -0.878 | -0.927 | 24.934 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | GLY | 0 | 0.039 | 0.006 | 28.155 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | SER | 0 | -0.037 | -0.044 | 31.374 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | LYS | 1 | 0.870 | 0.940 | 28.591 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | ALA | 0 | 0.061 | 0.023 | 32.871 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | ARG | 1 | 0.918 | 0.953 | 32.446 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | LYS | 1 | 0.929 | 0.986 | 33.935 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | PRO | 0 | -0.001 | 0.008 | 29.279 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLY | 0 | 0.065 | 0.031 | 31.557 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PHE | 0 | -0.041 | -0.018 | 32.630 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | GLY | 0 | 0.049 | 0.025 | 34.256 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | -0.033 | -0.023 | 31.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLY | 0 | 0.039 | 0.022 | 28.772 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | LEU | 0 | -0.035 | -0.007 | 26.600 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | ASN | 0 | -0.057 | -0.042 | 25.437 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | TRP | 0 | 0.002 | -0.003 | 28.672 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | THR | 0 | -0.011 | -0.002 | 29.001 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | TYR | 0 | -0.004 | -0.002 | 32.197 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | ALA | 0 | 0.013 | 0.013 | 31.273 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | SER | 0 | -0.056 | -0.037 | 30.805 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | GLY | 0 | 0.032 | 0.021 | 32.265 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | SER | 0 | -0.006 | 0.001 | 33.088 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | LYS | 1 | 0.991 | 0.979 | 36.855 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.006 | 0.017 | 40.169 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | LYS | 1 | 0.937 | 0.986 | 38.908 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | LYS | 1 | 0.914 | 0.958 | 34.027 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | MET | 0 | -0.015 | 0.005 | 34.587 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | GLN | 0 | 0.031 | 0.005 | 27.722 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | PHE | 0 | 0.030 | 0.007 | 28.878 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | LYS | 1 | 0.863 | 0.931 | 24.179 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | GLY | -1 | -0.719 | -0.795 | 21.354 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |