![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 9G982
Calculation Name: 1YFI-A-Xray372
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: 2023-06-20
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 | 262 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3532052.73018 |
---|---|
FMO2-HF: Nuclear repulsion | 3428700.409478 |
FMO2-HF: Total energy | -103352.320702 |
FMO2-MP2: Total energy | -103658.964699 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F021681/ligand_interaction/ligand_F021681.png)
Ligand Interaction
![ligand interaction](./Kdata/F021681/ligand_interaction/ligand_interaction_F021681.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. |
-16.848 | -12.341 | 13.416 | -7.609 | -10.315 | -0.05 |
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 | -0.020 | -0.039 | 2.662 | -4.777 | -0.625 | 2.337 | -2.262 | -4.228 | -0.006 |
4 | A | 4 | GLU | -1 | -0.834 | -0.906 | 3.635 | -0.936 | -0.754 | 0.011 | 0.139 | -0.332 | 0.000 |
5 | A | 5 | LEU | 0 | -0.007 | 0.008 | 6.177 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | LEU | 0 | 0.008 | 0.003 | 4.483 | -0.061 | 0.126 | -0.001 | -0.047 | -0.140 | 0.000 |
7 | A | 7 | SER | 0 | -0.012 | -0.008 | 5.955 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.838 | 0.909 | 7.611 | 1.091 | 1.091 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LEU | 0 | -0.015 | -0.004 | 10.359 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | TYR | 0 | -0.006 | -0.046 | 7.063 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASP | -1 | -0.898 | -0.929 | 11.503 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ASP | -1 | -0.842 | -0.895 | 13.932 | -0.667 | -0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | PHE | 0 | -0.046 | -0.021 | 14.340 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLY | 0 | -0.002 | 0.005 | 16.340 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ILE | 0 | -0.023 | -0.028 | 11.398 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.792 | -0.862 | 11.779 | -0.982 | -0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLN | 0 | -0.018 | -0.010 | 14.569 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | -0.039 | 0.008 | 16.434 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | 0.056 | 0.029 | 17.878 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | HIS | 0 | 0.089 | 0.035 | 14.665 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | -0.048 | -0.040 | 18.575 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | GLN | 0 | -0.024 | 0.003 | 20.603 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | HIS | 0 | 0.016 | 0.013 | 18.568 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | GLY | 0 | -0.001 | 0.006 | 18.746 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | VAL | 0 | 0.092 | 0.040 | 19.799 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | -0.010 | -0.014 | 14.530 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | SER | 0 | -0.019 | -0.009 | 15.429 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASP | -1 | -0.891 | -0.945 | 16.492 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ARG | 1 | 0.834 | 0.917 | 16.244 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | 0.032 | 0.013 | 10.245 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLY | 0 | -0.020 | -0.007 | 13.122 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LYS | 1 | 0.830 | 0.878 | 15.470 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LEU | 0 | -0.025 | 0.016 | 9.892 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | TYR | 0 | -0.002 | -0.045 | 6.309 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLU | -1 | -0.878 | -0.914 | 12.144 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LYS | 1 | 0.854 | 0.911 | 15.218 | 0.731 | 0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | -0.018 | -0.038 | 6.358 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ILE | 0 | -0.011 | 0.000 | 12.394 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | LEU | 0 | -0.008 | 0.001 | 14.236 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ASP | -1 | -0.779 | -0.870 | 13.866 | -0.659 | -0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ILE | 0 | -0.036 | -0.023 | 9.764 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | PHE | 0 | 0.007 | 0.000 | 13.982 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LYS | 1 | 0.831 | 0.942 | 17.460 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ASP | -1 | -0.776 | -0.868 | 19.457 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ILE | 0 | 0.015 | 0.013 | 19.937 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.815 | -0.904 | 20.212 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | SER | 0 | -0.087 | -0.068 | 16.471 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LEU | 0 | -0.002 | 0.004 | 15.853 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LYS | 1 | 0.845 | 0.919 | 16.413 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LYS | 1 | 0.840 | 0.915 | 10.937 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | TYR | 0 | -0.005 | -0.008 | 10.445 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASN | 0 | -0.007 | -0.007 | 11.743 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | THR | 0 | -0.006 | -0.015 | 12.902 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ASN | 0 | -0.014 | -0.034 | 11.532 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ALA | 0 | -0.006 | 0.010 | 9.175 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | PHE | 0 | 0.007 | 0.007 | 7.295 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | PRO | 0 | 0.028 | 0.012 | 5.640 | -0.303 | -0.220 | -0.001 | -0.009 | -0.073 | 0.000 |
58 | A | 58 | GLN | 0 | 0.012 | 0.015 | 1.881 | -7.337 | -9.317 | 9.643 | -4.046 | -3.616 | -0.046 |
59 | A | 59 | GLU | -1 | -0.722 | -0.820 | 5.856 | -1.406 | -1.406 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LYS | 1 | 0.940 | 1.011 | 8.711 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ASP | -1 | -0.843 | -0.894 | 8.223 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ILE | 0 | 0.006 | 0.002 | 6.719 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | SER | 0 | 0.014 | -0.025 | 10.649 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | SER | 0 | -0.005 | -0.025 | 13.455 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LYS | 1 | 0.700 | 0.848 | 9.543 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LEU | 0 | -0.025 | -0.007 | 14.897 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.036 | 0.013 | 16.802 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LYS | 1 | 0.972 | 0.987 | 18.280 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ALA | 0 | -0.062 | -0.022 | 18.861 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LEU | 0 | 0.004 | -0.002 | 20.640 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ASN | 0 | -0.092 | -0.042 | 22.849 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LEU | 0 | 0.003 | 0.012 | 22.972 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ASP | -1 | -0.853 | -0.922 | 22.412 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LEU | 0 | -0.008 | -0.023 | 18.558 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | ASP | -1 | -0.899 | -0.950 | 22.178 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ASN | 0 | -0.084 | -0.044 | 25.429 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ILE | 0 | -0.087 | -0.036 | 22.456 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.013 | -0.004 | 25.311 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ASP | -1 | -0.845 | -0.935 | 25.796 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | VAL | 0 | -0.030 | -0.020 | 20.627 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | 0.000 | 0.019 | 23.282 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | SER | 0 | -0.034 | -0.042 | 20.179 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | SER | 0 | -0.033 | -0.009 | 22.438 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASP | -1 | -0.769 | -0.881 | 22.596 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | THR | 0 | -0.094 | -0.051 | 23.418 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ASP | -1 | -0.814 | -0.893 | 26.175 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.042 | -0.029 | 28.770 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLY | 0 | 0.005 | 0.007 | 31.841 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ARG | 1 | 0.898 | 0.952 | 33.831 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | THR | 0 | -0.037 | -0.016 | 33.880 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ILE | 0 | 0.017 | 0.003 | 32.870 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ALA | 0 | 0.017 | 0.000 | 36.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLY | 0 | 0.018 | -0.002 | 35.360 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLY | 0 | -0.030 | -0.011 | 33.188 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | SER | 0 | 0.044 | 0.006 | 29.874 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | 0.009 | 0.011 | 29.679 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.852 | 0.943 | 25.973 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | -0.063 | -0.034 | 24.610 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ASP | -1 | -0.762 | -0.861 | 20.804 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ALA | 0 | 0.001 | 0.008 | 20.048 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | THR | 0 | -0.006 | -0.030 | 22.173 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ILE | 0 | 0.010 | 0.013 | 18.098 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ARG | 1 | 0.902 | 0.946 | 22.677 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | PHE | 0 | 0.039 | 0.025 | 20.011 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | THR | 0 | -0.015 | -0.034 | 25.694 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | PHE | 0 | 0.014 | 0.005 | 26.515 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | HIS | 0 | 0.090 | 0.039 | 30.183 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ASN | 0 | -0.024 | 0.011 | 32.505 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLN | 0 | -0.004 | 0.001 | 34.127 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | SER | 0 | -0.058 | -0.031 | 33.801 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | SER | 0 | 0.028 | 0.002 | 29.986 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ARG | 1 | 0.762 | 0.874 | 26.592 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LEU | 0 | -0.038 | -0.012 | 26.736 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.027 | 0.004 | 22.182 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | PRO | 0 | 0.004 | 0.015 | 23.648 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | LEU | 0 | 0.006 | -0.001 | 18.332 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ASN | 0 | -0.023 | -0.024 | 20.881 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ILE | 0 | 0.013 | -0.002 | 14.966 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LYS | 1 | 0.774 | 0.885 | 15.993 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | HIS | 0 | 0.021 | 0.020 | 11.534 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.008 | -0.013 | 12.409 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | SER | 0 | 0.085 | 0.067 | 12.260 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | LYS | 1 | 0.850 | 0.918 | 13.467 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LYS | 1 | 0.998 | 0.988 | 14.913 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LYS | 1 | 0.785 | 0.890 | 17.393 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | VAL | 0 | 0.067 | 0.035 | 17.863 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | SER | 0 | -0.035 | -0.032 | 20.074 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ILE | 0 | 0.001 | 0.014 | 22.217 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.002 | 0.002 | 24.416 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | GLU | -1 | -0.793 | -0.883 | 27.970 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | TYR | 0 | -0.019 | 0.003 | 30.679 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ASP | -1 | -0.756 | -0.876 | 34.586 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | VAL | 0 | 0.026 | -0.004 | 38.255 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | GLU | -1 | -0.664 | -0.799 | 40.028 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.057 | -0.005 | 36.712 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.014 | -0.014 | 35.292 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | CYS | 0 | -0.085 | -0.033 | 37.684 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | THR | 0 | 0.004 | -0.011 | 41.068 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | GLY | 0 | -0.015 | -0.002 | 37.452 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | VAL | 0 | -0.045 | -0.030 | 35.753 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | GLY | 0 | 0.018 | 0.026 | 38.273 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ILE | 0 | -0.052 | -0.043 | 39.555 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | SER | 0 | 0.024 | 0.010 | 43.563 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ASP | -1 | -0.841 | -0.923 | 46.474 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | GLY | 0 | 0.064 | 0.029 | 48.801 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLU | -1 | -0.816 | -0.891 | 47.627 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | LEU | 0 | 0.005 | 0.006 | 40.863 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | LYS | 1 | 0.834 | 0.901 | 43.064 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLU | -1 | -0.764 | -0.856 | 43.626 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | LEU | 0 | -0.039 | -0.011 | 42.681 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ILE | 0 | -0.005 | -0.010 | 38.136 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ARG | 1 | 0.759 | 0.830 | 40.025 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | LYS | 1 | 0.822 | 0.903 | 42.220 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | HIS | 0 | -0.012 | -0.009 | 35.220 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | GLN | 0 | -0.020 | -0.021 | 37.769 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | ASN | 0 | -0.007 | -0.011 | 38.832 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ASP | -1 | -0.794 | -0.889 | 40.234 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | GLN | 0 | -0.029 | -0.002 | 35.717 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | SER | 0 | -0.038 | -0.030 | 35.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ALA | 0 | 0.052 | 0.024 | 36.115 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | LYS | 1 | 0.904 | 0.946 | 38.053 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | LEU | 0 | 0.001 | 0.013 | 39.647 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | PHE | 0 | -0.028 | 0.008 | 40.599 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | THR | 0 | 0.037 | -0.009 | 43.406 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | PRO | 0 | 0.010 | -0.017 | 43.010 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | VAL | 0 | 0.092 | 0.053 | 43.745 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | GLN | 0 | 0.089 | 0.054 | 44.712 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | LYS | 1 | 0.876 | 0.960 | 39.373 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLN | 0 | -0.015 | -0.009 | 40.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ARG | 1 | 0.837 | 0.887 | 42.806 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | LEU | 0 | -0.014 | -0.001 | 38.632 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | THR | 0 | -0.055 | -0.053 | 37.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | GLU | -1 | -0.908 | -0.937 | 39.956 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | LEU | 0 | -0.018 | -0.012 | 43.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | LEU | 0 | -0.002 | 0.001 | 35.932 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLU | -1 | -0.843 | -0.906 | 39.039 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | PRO | 0 | 0.063 | 0.029 | 39.116 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | TYR | 0 | -0.041 | -0.017 | 38.967 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ARG | 1 | 0.751 | 0.887 | 34.397 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | GLU | -1 | -0.795 | -0.885 | 32.984 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | ARG | 1 | 0.935 | 0.969 | 32.799 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | PHE | 0 | 0.014 | 0.001 | 32.373 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ILE | 0 | -0.049 | -0.021 | 28.086 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | ARG | 1 | 0.809 | 0.872 | 29.278 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | TRP | 0 | 0.036 | 0.053 | 30.086 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | CYS | 0 | -0.076 | -0.044 | 29.035 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | VAL | 0 | -0.068 | -0.044 | 24.687 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | THR | 0 | 0.022 | -0.006 | 26.388 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | LEU | 0 | -0.031 | -0.002 | 28.915 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | ARG | 1 | 0.885 | 0.942 | 32.135 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | -0.004 | 0.002 | 33.047 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLU | -1 | -0.887 | -0.956 | 35.425 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | LYS | 1 | 0.854 | 0.912 | 31.920 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | SER | 0 | -0.031 | -0.034 | 30.964 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLU | -1 | -0.822 | -0.896 | 28.703 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | GLY | 0 | 0.014 | 0.015 | 28.812 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASN | 0 | -0.053 | -0.034 | 29.923 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | ILE | 0 | 0.074 | 0.033 | 28.234 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | LEU | 0 | -0.030 | 0.001 | 29.103 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | HIS | 0 | -0.093 | -0.062 | 29.236 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | PRO | 0 | -0.022 | -0.003 | 23.662 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | ASP | -1 | -0.694 | -0.824 | 24.343 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | LEU | 0 | -0.035 | -0.020 | 19.268 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | LEU | 0 | -0.081 | -0.042 | 19.682 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | ILE | 0 | 0.039 | 0.021 | 13.612 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ARG | 1 | 0.847 | 0.892 | 14.319 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | PHE | 0 | 0.101 | 0.047 | 8.201 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | GLN | 0 | -0.066 | -0.031 | 9.304 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | VAL | 0 | 0.021 | 0.000 | 7.699 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ILE | 0 | -0.047 | -0.039 | 7.999 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ASP | -1 | -0.927 | -0.961 | 8.633 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | ARG | 1 | 0.843 | 0.920 | 9.851 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | GLU | -1 | -0.778 | -0.829 | 4.548 | -2.374 | -2.371 | -0.001 | -0.004 | 0.002 | 0.000 |
214 | A | 214 | TYR | 0 | 0.035 | 0.015 | 2.200 | -1.195 | 0.026 | 1.411 | -1.055 | -1.577 | 0.004 |
215 | A | 215 | VAL | 0 | -0.069 | -0.031 | 3.424 | 0.342 | 1.001 | 0.017 | -0.325 | -0.351 | -0.002 |
216 | A | 216 | ASP | -1 | -0.831 | -0.933 | 5.577 | 0.663 | 0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | VAL | 0 | -0.025 | 0.004 | 7.283 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | THR | 0 | -0.019 | -0.002 | 9.915 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | ILE | 0 | 0.004 | -0.008 | 12.934 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LYS | 1 | 0.859 | 0.934 | 15.978 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | 0.067 | 0.033 | 19.740 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ILE | 0 | 0.003 | -0.020 | 23.018 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | ASP | -1 | -0.725 | -0.826 | 25.731 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | ASP | -1 | -0.855 | -0.905 | 23.004 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | TYR | 0 | 0.004 | 0.016 | 21.812 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | VAL | 0 | -0.013 | -0.021 | 23.998 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | SER | 0 | 0.019 | 0.002 | 26.777 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASP | -1 | -0.889 | -0.939 | 22.009 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ARG | 1 | 0.774 | 0.888 | 22.319 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | ILE | 0 | 0.083 | 0.044 | 27.272 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ALA | 0 | 0.022 | 0.032 | 27.759 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | GLU | -1 | -0.856 | -0.888 | 24.984 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | GLY | 0 | 0.024 | -0.002 | 28.335 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | SER | 0 | -0.001 | -0.023 | 31.354 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | LYS | 1 | 0.861 | 0.934 | 28.336 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | ALA | 0 | 0.034 | 0.007 | 32.721 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | ARG | 1 | 0.934 | 0.964 | 32.374 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | LYS | 1 | 0.903 | 0.959 | 34.070 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | PRO | 0 | 0.000 | 0.005 | 29.060 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLY | 0 | 0.055 | 0.039 | 31.224 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PHE | 0 | -0.004 | 0.011 | 32.152 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | GLY | 0 | 0.056 | 0.030 | 33.924 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | -0.017 | -0.033 | 31.461 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLY | 0 | 0.043 | 0.017 | 28.169 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | LEU | 0 | -0.036 | -0.005 | 26.460 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | ASN | 0 | -0.027 | -0.033 | 26.036 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | TRP | 0 | 0.017 | 0.000 | 28.012 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | THR | 0 | -0.003 | -0.008 | 28.524 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | TYR | 0 | -0.005 | 0.009 | 31.690 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | ALA | 0 | 0.026 | 0.014 | 30.882 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | SER | 0 | -0.026 | -0.023 | 30.266 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | GLY | 0 | 0.018 | 0.020 | 31.743 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | SER | 0 | -0.024 | -0.013 | 32.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | LYS | 1 | 1.001 | 0.985 | 36.156 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.006 | 0.021 | 39.021 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | LYS | 1 | 0.885 | 0.946 | 38.138 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | LYS | 1 | 0.908 | 0.942 | 32.704 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | MET | 0 | -0.010 | 0.015 | 33.945 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | GLN | 0 | -0.004 | -0.025 | 26.793 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | PHE | 0 | 0.010 | 0.005 | 28.332 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | LYS | 1 | 0.896 | 0.952 | 23.286 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | GLY | 0 | 0.044 | 0.036 | 20.743 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |