![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: KGK13
Calculation Name: 2H56-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2H56
Chain ID: A
UniProt ID: Q9KC25
Base Structure: X-ray
Registration Date: 2023-09-22
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 | OptHSide |
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 | 218 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2498020.296916 |
---|---|
FMO2-HF: Nuclear repulsion | 2412802.713245 |
FMO2-HF: Total energy | -85217.583671 |
FMO2-MP2: Total energy | -85467.908892 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034568/ligand_interaction/ligand_F034568.png)
Ligand Interaction
![ligand interaction](./Kdata/F034568/ligand_interaction/ligand_interaction_F034568.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:0:HIS)
Summations of interaction energy for
fragment #1(A:0:HIS)
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. |
-13.04 | -7.684 | 5.8 | -4.828 | -6.327 | -0.029 |
Interaction energy analysis for fragmet #1(A:0:HIS)
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 | 2 | ARG | 1 | 0.917 | 0.969 | 3.407 | 0.785 | 4.240 | 0.285 | -1.589 | -2.151 | 0.003 |
4 | A | 3 | TYR | 0 | 0.025 | -0.001 | 5.235 | 0.246 | 0.425 | -0.001 | -0.012 | -0.165 | 0.000 |
5 | A | 4 | PHE | 0 | -0.031 | -0.012 | 7.980 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | SER | 0 | 0.035 | 0.001 | 11.050 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | THR | 0 | 0.000 | -0.008 | 13.592 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | ASP | -1 | -0.896 | -0.939 | 15.870 | -0.704 | -0.704 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | SER | 0 | 0.022 | 0.017 | 12.308 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | PRO | 0 | 0.024 | 0.011 | 12.727 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | GLU | -1 | -0.797 | -0.904 | 10.578 | -1.760 | -1.760 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | VAL | 0 | 0.006 | 0.012 | 14.499 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | LYS | 1 | 0.867 | 0.925 | 16.824 | 0.661 | 0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | THR | 0 | -0.027 | -0.020 | 17.920 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | ILE | 0 | -0.053 | -0.008 | 17.357 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | VAL | 0 | -0.023 | -0.012 | 20.451 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | ALA | 0 | -0.023 | 0.007 | 22.791 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | GLN | 0 | -0.049 | -0.031 | 24.776 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | ASP | -1 | -0.768 | -0.871 | 25.321 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | SER | 0 | 0.033 | 0.003 | 26.240 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | ARG | 1 | 0.818 | 0.899 | 28.314 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | LEU | 0 | 0.000 | 0.002 | 21.234 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | PHE | 0 | -0.001 | -0.003 | 23.352 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | GLN | 0 | -0.016 | -0.021 | 24.629 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | PHE | 0 | -0.018 | 0.001 | 21.899 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | ILE | 0 | -0.001 | -0.005 | 18.924 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | GLU | -1 | -0.897 | -0.951 | 20.983 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | ILE | 0 | -0.049 | -0.012 | 22.937 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | ALA | 0 | -0.049 | -0.018 | 20.532 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | GLY | 0 | 0.054 | 0.035 | 18.349 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | GLU | -1 | -0.925 | -0.950 | 11.802 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | VAL | 0 | -0.027 | -0.005 | 13.059 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | GLN | 0 | -0.025 | -0.043 | 9.061 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | LEU | 0 | -0.007 | -0.001 | 7.765 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | PRO | 0 | -0.019 | -0.019 | 5.428 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | THR | 0 | -0.011 | -0.002 | 2.512 | -0.665 | 0.799 | 0.347 | -0.563 | -1.248 | -0.002 |
37 | A | 36 | LYS | 1 | 0.918 | 0.963 | 2.010 | -6.919 | -7.372 | 5.069 | -2.449 | -2.167 | -0.031 |
38 | A | 37 | PRO | 0 | 0.025 | 0.018 | 2.898 | -0.956 | -0.259 | 0.101 | -0.212 | -0.586 | 0.001 |
39 | A | 38 | ASN | 0 | 0.008 | -0.004 | 4.919 | -0.793 | -0.779 | -0.001 | -0.003 | -0.010 | 0.000 |
40 | A | 39 | PRO | 0 | 0.088 | 0.051 | 8.580 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | PHE | 0 | 0.062 | 0.016 | 10.754 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | GLN | 0 | -0.003 | -0.010 | 9.779 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | SER | 0 | 0.011 | -0.016 | 8.553 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | LEU | 0 | 0.016 | 0.042 | 11.182 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | VAL | 0 | -0.022 | -0.005 | 14.692 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | SER | 0 | -0.058 | -0.045 | 12.630 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | SER | 0 | 0.001 | -0.015 | 13.504 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | ILE | 0 | -0.050 | -0.024 | 15.574 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | VAL | 0 | -0.058 | -0.034 | 17.683 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | GLU | -1 | -0.828 | -0.903 | 13.863 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | GLN | 0 | -0.024 | 0.006 | 18.712 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | GLN | 0 | -0.044 | -0.029 | 21.517 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | LEU | 0 | -0.025 | 0.003 | 21.730 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | SER | 0 | 0.025 | 0.013 | 21.290 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | ILE | 0 | 0.124 | 0.047 | 14.183 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | LYS | 1 | 0.958 | 0.977 | 18.044 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | ALA | 0 | -0.017 | -0.015 | 20.411 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | ALA | 0 | 0.039 | 0.021 | 18.280 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | SER | 0 | 0.006 | 0.022 | 16.123 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | ALA | 0 | 0.003 | -0.006 | 17.781 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | ILE | 0 | -0.054 | -0.026 | 21.076 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | TYR | 0 | -0.010 | -0.033 | 13.751 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | GLY | 0 | 0.030 | 0.020 | 17.785 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | ARG | 1 | 0.862 | 0.922 | 18.693 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | VAL | 0 | -0.013 | -0.010 | 19.378 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | GLU | -1 | -0.794 | -0.875 | 14.231 | 0.759 | 0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | GLN | 0 | -0.042 | -0.021 | 18.647 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | LEU | 0 | -0.078 | -0.028 | 21.819 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | VAL | 0 | -0.033 | -0.020 | 18.574 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | GLY | 0 | -0.035 | 0.003 | 21.406 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | GLY | 0 | -0.026 | -0.021 | 17.806 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | ALA | 0 | 0.020 | 0.020 | 12.791 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | LEU | 0 | -0.030 | -0.004 | 14.586 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | GLU | -1 | -0.952 | -0.990 | 12.420 | 1.201 | 1.201 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | LYS | 1 | 0.882 | 0.919 | 14.222 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | PRO | 0 | 0.039 | 0.021 | 17.189 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | GLU | -1 | -0.730 | -0.835 | 19.893 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | GLN | 0 | -0.024 | -0.019 | 17.615 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | LEU | 0 | 0.036 | 0.009 | 19.630 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | TYR | 0 | -0.047 | 0.007 | 23.125 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | ARG | 1 | 0.855 | 0.895 | 23.367 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | VAL | 0 | 0.008 | 0.038 | 24.072 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | SER | 0 | 0.035 | 0.022 | 27.109 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | ASP | -1 | -0.760 | -0.898 | 28.607 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | GLU | -1 | -0.869 | -0.921 | 29.905 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | ALA | 0 | 0.007 | 0.015 | 28.569 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | LEU | 0 | 0.059 | 0.015 | 23.503 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | ARG | 1 | 0.878 | 0.932 | 26.771 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | GLN | 0 | -0.073 | -0.033 | 29.378 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | ALA | 0 | -0.006 | 0.019 | 24.700 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | GLY | 0 | 0.009 | 0.001 | 25.614 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | VAL | 0 | -0.030 | 0.002 | 22.879 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | SER | 0 | 0.009 | -0.005 | 25.419 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | LYS | 1 | 1.064 | 1.002 | 27.339 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | ARG | 1 | 0.958 | 0.981 | 28.096 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | LYS | 1 | 0.828 | 0.908 | 22.131 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | ILE | 0 | 0.009 | 0.016 | 23.953 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | GLU | -1 | -0.850 | -0.898 | 25.667 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | TYR | 0 | -0.005 | -0.007 | 22.939 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | ILE | 0 | 0.058 | 0.034 | 20.029 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | ARG | 1 | 0.814 | 0.878 | 22.088 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | HIS | 0 | 0.007 | 0.026 | 24.586 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | VAL | 0 | 0.041 | 0.016 | 17.770 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | CYS | 0 | -0.085 | -0.039 | 20.937 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | GLU | -1 | -0.801 | -0.884 | 21.993 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | HIS | 0 | 0.020 | 0.017 | 22.038 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | VAL | 0 | -0.014 | 0.000 | 17.637 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | GLU | -1 | -0.950 | -0.991 | 20.576 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | SER | 0 | -0.089 | -0.051 | 23.277 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | GLY | 0 | 0.009 | 0.005 | 22.820 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | ARG | 1 | 0.759 | 0.872 | 23.363 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | LEU | 0 | -0.010 | -0.014 | 17.577 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | ASP | -1 | -0.781 | -0.891 | 17.801 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | PHE | 0 | 0.002 | -0.032 | 13.060 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | THR | 0 | -0.039 | -0.016 | 13.891 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | GLU | -1 | -0.854 | -0.901 | 14.956 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | LEU | 0 | -0.044 | -0.033 | 15.606 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | GLU | -1 | -0.877 | -0.932 | 10.204 | -1.240 | -1.240 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | GLY | 0 | 0.011 | -0.005 | 13.443 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | ALA | 0 | -0.068 | -0.008 | 16.261 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | GLU | -1 | -0.825 | -0.928 | 17.750 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | ALA | 0 | 0.026 | 0.002 | 18.200 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | THR | 0 | -0.042 | -0.028 | 19.234 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | THR | 0 | 0.005 | 0.016 | 21.702 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | VAL | 0 | 0.015 | 0.014 | 15.945 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | ILE | 0 | -0.003 | -0.011 | 19.374 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | GLU | -1 | -0.912 | -0.942 | 20.975 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | LYS | 1 | 0.789 | 0.879 | 20.728 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | LEU | 0 | -0.009 | -0.010 | 16.309 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | THR | 0 | -0.085 | -0.065 | 20.388 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | ALA | 0 | -0.022 | 0.008 | 23.315 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | ILE | 0 | -0.072 | -0.017 | 19.895 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | LYS | 1 | 0.886 | 0.903 | 23.960 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | GLY | 0 | -0.034 | -0.034 | 23.776 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | ILE | 0 | -0.042 | -0.016 | 18.562 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | GLY | 0 | 0.064 | 0.039 | 21.878 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | GLN | 0 | -0.001 | -0.024 | 21.364 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | TRP | 0 | -0.025 | -0.017 | 18.632 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | THR | 0 | -0.004 | -0.003 | 17.696 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | ALA | 0 | 0.027 | 0.013 | 16.744 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | GLU | -1 | -0.784 | -0.864 | 16.385 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | MET | 0 | -0.011 | -0.011 | 14.720 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | PHE | 0 | -0.031 | -0.011 | 12.152 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | MET | 0 | 0.014 | 0.004 | 11.558 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | MET | 0 | -0.045 | -0.002 | 11.160 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | PHE | 0 | -0.018 | -0.016 | 8.707 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | SER | 0 | -0.032 | -0.020 | 7.157 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | LEU | 0 | -0.023 | -0.004 | 7.426 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | GLY | 0 | 0.008 | 0.031 | 6.966 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | ARG | 1 | 0.737 | 0.857 | 7.987 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | LEU | 0 | 0.002 | -0.020 | 9.136 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | ASP | -1 | -0.769 | -0.839 | 12.661 | -0.818 | -0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | VAL | 0 | -0.004 | 0.002 | 14.935 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | LEU | 0 | 0.042 | 0.008 | 17.460 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | SER | 0 | -0.035 | -0.034 | 19.425 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | VAL | 0 | 0.011 | -0.014 | 21.235 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | GLY | 0 | -0.037 | -0.023 | 24.149 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | ASP | -1 | -0.705 | -0.832 | 20.356 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | VAL | 0 | 0.004 | -0.015 | 22.992 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | GLY | 0 | 0.011 | 0.021 | 21.969 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | LEU | 0 | 0.017 | 0.004 | 19.138 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | GLN | 0 | -0.092 | -0.059 | 22.967 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | ARG | 1 | 0.835 | 0.919 | 25.861 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | GLY | 0 | 0.073 | 0.041 | 24.747 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | ALA | 0 | -0.005 | -0.002 | 25.788 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | LYS | 1 | 0.864 | 0.908 | 27.626 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | TRP | 0 | -0.028 | 0.004 | 27.269 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | LEU | 0 | 0.056 | 0.035 | 24.979 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | TYR | 0 | -0.131 | -0.096 | 25.901 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | GLY | 0 | -0.021 | 0.010 | 31.575 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | ASN | 0 | -0.019 | -0.005 | 34.289 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | GLY | 0 | 0.107 | 0.051 | 32.928 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | GLU | -1 | -0.934 | -0.949 | 34.005 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 173 | GLY | 0 | 0.043 | 0.019 | 34.838 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 174 | ASP | -1 | -0.848 | -0.922 | 33.350 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 175 | GLY | 0 | 0.102 | 0.040 | 29.961 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 176 | LYS | 1 | 0.997 | 1.011 | 28.949 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 177 | LYS | 1 | 0.887 | 0.923 | 29.632 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 178 | LEU | 0 | -0.047 | -0.010 | 30.463 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 179 | LEU | 0 | 0.062 | 0.039 | 23.387 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 180 | ILE | 0 | -0.024 | -0.009 | 26.677 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 181 | TYR | 0 | -0.071 | -0.034 | 28.473 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 182 | HIS | 1 | 0.895 | 0.920 | 27.552 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 183 | GLY | 0 | 0.071 | 0.044 | 24.257 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 184 | LYS | 1 | 0.882 | 0.941 | 23.987 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 185 | ALA | 0 | -0.026 | -0.003 | 25.721 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 186 | TRP | 0 | -0.037 | -0.010 | 20.476 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 187 | ALA | 0 | 0.008 | 0.067 | 20.021 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 188 | PRO | 0 | -0.040 | -0.024 | 17.341 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 189 | TYR | 0 | 0.026 | -0.027 | 13.738 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 190 | GLU | -1 | -0.776 | -0.914 | 16.570 | -0.655 | -0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 191 | THR | 0 | -0.007 | -0.012 | 12.409 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 192 | VAL | 0 | 0.025 | 0.010 | 12.523 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 193 | ALA | 0 | 0.021 | 0.011 | 15.028 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 194 | CYS | 0 | -0.065 | -0.039 | 16.905 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 195 | LEU | 0 | 0.002 | 0.012 | 11.970 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 196 | TYR | 0 | -0.010 | -0.025 | 16.228 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 197 | LEU | 0 | -0.043 | -0.011 | 19.436 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 198 | TRP | 0 | -0.017 | -0.043 | 15.298 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 199 | LYS | 1 | 0.839 | 0.921 | 16.693 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 200 | ALA | 0 | -0.015 | -0.009 | 20.439 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 201 | ALA | 0 | -0.037 | -0.029 | 22.662 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 202 | GLY | 0 | 0.023 | 0.025 | 22.309 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 203 | THR | 0 | 0.078 | 0.026 | 22.008 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 204 | PHE | 0 | -0.001 | -0.005 | 22.325 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 205 | ALA | 0 | -0.013 | -0.008 | 26.607 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 206 | GLU | -1 | -1.033 | -1.011 | 25.442 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 207 | GLU | -1 | -0.917 | -0.936 | 28.650 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 208 | TYR | 0 | -0.064 | -0.046 | 28.749 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 209 | ARG | 1 | 0.799 | 0.894 | 32.148 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 210 | SER | 0 | -0.019 | -0.043 | 32.558 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 211 | LEU | 0 | 0.014 | 0.014 | 28.221 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 212 | GLU | -1 | -0.798 | -0.888 | 31.257 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 213 | GLU | -1 | -0.908 | -0.952 | 34.713 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 214 | LEU | 0 | 0.023 | 0.030 | 27.349 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 215 | LEU | 0 | -0.042 | 0.000 | 29.985 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 216 | HIS | 1 | 0.751 | 0.860 | 33.237 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 217 | HIS | 0 | 0.042 | 0.037 | 32.404 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |