![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G62G1
Calculation Name: 3JWI-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3JWI
Chain ID: B
UniProt ID: A3DJ37
Base Structure: X-ray
Registration Date: 2023-09-19
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 | 198 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2359657.135871 |
---|---|
FMO2-HF: Nuclear repulsion | 2279870.920703 |
FMO2-HF: Total energy | -79786.215168 |
FMO2-MP2: Total energy | -80023.394329 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029282/ligand_interaction/ligand_F029282.png)
Ligand Interaction
![ligand interaction](./Kdata/F029282/ligand_interaction/ligand_interaction_F029282.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(B:12:ASN)
Summations of interaction energy for
fragment #1(B:12:ASN)
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. |
-10.728 | -11.866 | 10.055 | -3.865 | -5.052 | 0.029 |
Interaction energy analysis for fragmet #1(B:12:ASN)
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 | B | 14 | ASN | 0 | 0.017 | 0.003 | 3.290 | -1.670 | 0.037 | -0.002 | -0.710 | -0.996 | 0.000 |
4 | B | 15 | GLN | 0 | -0.009 | -0.006 | 3.384 | 0.084 | 0.846 | 0.026 | -0.223 | -0.565 | 0.001 |
5 | B | 16 | GLN | 0 | 0.025 | 0.010 | 1.842 | -10.652 | -14.326 | 10.032 | -2.928 | -3.430 | 0.028 |
6 | B | 17 | ARG | 1 | 0.874 | 0.941 | 5.541 | -2.158 | -2.091 | -0.001 | -0.004 | -0.061 | 0.000 |
7 | B | 18 | LEU | 0 | 0.013 | -0.006 | 8.277 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 19 | GLY | 0 | 0.005 | 0.006 | 8.675 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 20 | THR | 0 | 0.019 | -0.003 | 9.301 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 21 | VAL | 0 | -0.005 | 0.002 | 11.507 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 22 | VAL | 0 | -0.015 | -0.016 | 13.458 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 23 | ALA | 0 | 0.001 | 0.003 | 13.265 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 24 | VAL | 0 | 0.019 | 0.004 | 15.121 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 25 | LEU | 0 | -0.001 | -0.004 | 17.440 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 26 | LYS | 1 | 0.822 | 0.891 | 17.779 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 27 | SER | 0 | -0.039 | -0.014 | 18.957 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 28 | VAL | 0 | -0.040 | -0.013 | 20.779 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 29 | ASN | 0 | -0.071 | -0.033 | 23.264 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 30 | ALA | 0 | 0.017 | 0.023 | 22.754 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 31 | LYS | 1 | 0.850 | 0.915 | 23.282 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 32 | LYS | 1 | 0.831 | 0.913 | 24.991 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 33 | VAL | 0 | 0.020 | 0.000 | 19.968 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 34 | ILE | 0 | -0.022 | 0.000 | 23.334 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 35 | ASP | -1 | -0.798 | -0.892 | 17.241 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 36 | LEU | 0 | -0.026 | -0.021 | 20.501 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 37 | GLY | 0 | 0.052 | 0.014 | 19.620 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 38 | CYS | 0 | -0.067 | -0.015 | 17.290 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 39 | GLY | 0 | 0.057 | 0.040 | 16.423 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 40 | GLU | -1 | -0.857 | -0.920 | 14.847 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 41 | GLY | 0 | 0.058 | 0.030 | 15.991 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 42 | ASN | 0 | 0.001 | -0.027 | 10.810 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 43 | LEU | 0 | 0.040 | 0.033 | 12.718 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 44 | LEU | 0 | 0.083 | 0.031 | 13.981 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 45 | SER | 0 | -0.060 | -0.011 | 13.359 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 46 | LEU | 0 | -0.060 | -0.031 | 9.611 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 47 | LEU | 0 | 0.065 | 0.032 | 14.021 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 48 | LEU | 0 | 0.037 | 0.023 | 17.382 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 49 | LYS | 1 | 0.905 | 0.966 | 11.887 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 50 | ASP | -1 | -0.732 | -0.815 | 17.304 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 51 | LYS | 1 | 0.797 | 0.866 | 18.817 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 52 | SER | 0 | -0.038 | -0.027 | 21.226 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 53 | PHE | 0 | 0.000 | 0.008 | 18.352 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 54 | GLU | -1 | -0.800 | -0.889 | 23.504 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 55 | GLN | 0 | -0.049 | -0.024 | 25.730 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 56 | ILE | 0 | -0.003 | 0.009 | 19.945 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 57 | THR | 0 | 0.031 | 0.010 | 23.135 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 58 | GLY | 0 | 0.000 | 0.005 | 21.367 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 59 | VAL | 0 | -0.017 | -0.016 | 21.932 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 60 | ASP | -1 | -0.775 | -0.896 | 20.554 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 61 | VAL | 0 | 0.061 | 0.030 | 23.196 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 62 | SER | 0 | -0.016 | -0.001 | 23.616 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 63 | TYR | 0 | 0.077 | 0.013 | 24.409 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 64 | SER | 0 | -0.030 | -0.009 | 24.735 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 65 | VAL | 0 | -0.020 | 0.004 | 19.060 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 66 | LEU | 0 | 0.028 | 0.009 | 20.879 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 67 | GLU | -1 | -0.787 | -0.878 | 23.007 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 68 | ARG | 1 | 0.833 | 0.898 | 18.122 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 69 | ALA | 0 | -0.002 | 0.001 | 18.782 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 70 | LYS | 1 | 0.820 | 0.895 | 19.830 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 71 | ASP | -1 | -0.824 | -0.892 | 22.012 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 72 | ARG | 1 | 0.806 | 0.900 | 14.242 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 73 | LEU | 0 | -0.072 | -0.039 | 17.210 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 74 | LYS | 1 | 0.922 | 0.966 | 19.479 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 75 | ILE | 0 | 0.050 | 0.021 | 22.345 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 76 | ASP | -1 | -0.888 | -0.952 | 24.763 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 77 | ARG | 1 | 0.835 | 0.900 | 25.104 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 78 | LEU | 0 | -0.035 | 0.009 | 22.207 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 79 | PRO | 0 | 0.044 | 0.008 | 25.771 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 80 | GLU | -1 | -0.827 | -0.897 | 28.111 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 81 | MET | 0 | -0.009 | -0.013 | 27.797 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 82 | GLN | 0 | 0.007 | 0.012 | 21.187 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 83 | ARG | 1 | 0.889 | 0.927 | 25.660 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 84 | LYS | 1 | 0.922 | 0.964 | 27.215 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 85 | ARG | 1 | 0.749 | 0.878 | 21.308 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 86 | ILE | 0 | -0.035 | -0.014 | 20.716 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 87 | SER | 0 | 0.017 | 0.016 | 24.745 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 88 | LEU | 0 | -0.022 | -0.015 | 21.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 89 | PHE | 0 | -0.012 | -0.007 | 25.441 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 90 | GLN | 0 | -0.005 | 0.002 | 26.047 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 91 | SER | 0 | -0.038 | -0.053 | 27.348 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 92 | SER | 0 | 0.001 | 0.002 | 27.376 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 93 | LEU | 0 | 0.023 | 0.013 | 23.133 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 94 | VAL | 0 | 0.009 | 0.007 | 27.758 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 95 | TYR | 0 | 0.030 | 0.020 | 30.873 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 96 | ARG | 1 | 0.904 | 0.955 | 32.178 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 97 | ASP | -1 | -0.762 | -0.849 | 31.199 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 98 | LYS | 1 | 0.921 | 0.947 | 32.613 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 99 | ARG | 1 | 0.798 | 0.878 | 31.057 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 100 | PHE | 0 | 0.019 | -0.008 | 28.239 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 101 | SER | 0 | 0.005 | 0.013 | 29.968 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 102 | GLY | 0 | -0.003 | -0.001 | 32.372 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 103 | TYR | 0 | -0.037 | -0.019 | 26.257 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 104 | ASP | -1 | -0.792 | -0.885 | 26.322 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 105 | ALA | 0 | -0.036 | -0.029 | 23.075 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 106 | ALA | 0 | 0.003 | 0.007 | 23.104 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 107 | THR | 0 | -0.075 | -0.061 | 17.664 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 108 | VAL | 0 | 0.025 | 0.008 | 18.646 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 109 | ILE | 0 | -0.016 | -0.012 | 12.486 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 110 | GLU | -1 | -0.822 | -0.887 | 11.441 | 0.727 | 0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 111 | VAL | 0 | 0.011 | 0.006 | 14.880 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 112 | ILE | 0 | -0.010 | -0.008 | 18.546 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 113 | GLU | -1 | -0.798 | -0.877 | 15.870 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 114 | HIS | 0 | -0.066 | -0.026 | 15.774 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 115 | LEU | 0 | -0.083 | -0.035 | 21.005 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 116 | ASP | -1 | -0.768 | -0.863 | 24.548 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 117 | GLU | -1 | -0.868 | -0.950 | 27.799 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 118 | ASN | 0 | -0.067 | -0.036 | 29.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 119 | ARG | 1 | 0.894 | 0.926 | 27.254 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 120 | LEU | 0 | 0.020 | 0.028 | 24.437 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 121 | GLN | 0 | 0.043 | 0.028 | 27.646 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 122 | ALA | 0 | -0.024 | -0.018 | 31.064 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 123 | PHE | 0 | 0.038 | 0.007 | 22.543 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 124 | GLU | -1 | -0.763 | -0.867 | 27.925 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 125 | LYS | 1 | 0.884 | 0.956 | 29.277 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 126 | VAL | 0 | -0.032 | -0.013 | 29.388 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 127 | LEU | 0 | -0.014 | 0.022 | 24.198 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 128 | PHE | 0 | 0.049 | 0.010 | 24.772 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 129 | GLU | -1 | -0.800 | -0.893 | 30.349 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 130 | PHE | 0 | -0.082 | -0.049 | 32.844 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 131 | THR | 0 | -0.072 | -0.055 | 28.519 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 132 | ARG | 1 | 0.762 | 0.889 | 30.906 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 133 | PRO | 0 | 0.065 | 0.047 | 26.915 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 134 | GLN | 0 | 0.014 | 0.005 | 27.842 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 135 | THR | 0 | 0.008 | -0.008 | 22.398 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 136 | VAL | 0 | -0.008 | 0.001 | 22.857 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 137 | ILE | 0 | -0.032 | -0.006 | 16.668 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 138 | VAL | 0 | 0.006 | -0.002 | 18.699 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 139 | SER | 0 | -0.062 | -0.063 | 13.431 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 140 | THR | 0 | 0.008 | -0.013 | 15.241 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 141 | PRO | 0 | 0.027 | 0.016 | 12.756 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 142 | ASN | 0 | -0.034 | -0.019 | 13.720 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 143 | LYS | 1 | 0.888 | 0.948 | 15.327 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 144 | GLU | -1 | -0.795 | -0.871 | 17.850 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 145 | TYR | 0 | 0.050 | 0.030 | 9.874 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 146 | ASN | 0 | 0.019 | -0.026 | 12.328 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 147 | PHE | 0 | -0.071 | -0.040 | 14.643 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 148 | HIS | 1 | 0.860 | 0.939 | 16.469 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 149 | TYR | 0 | -0.043 | -0.019 | 11.732 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 150 | GLN | 0 | -0.069 | -0.031 | 9.175 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 151 | ASN | 0 | 0.001 | 0.010 | 13.207 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 152 | LEU | 0 | 0.050 | 0.023 | 16.828 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 153 | PHE | 0 | -0.095 | -0.062 | 18.159 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 154 | GLU | -1 | -0.862 | -0.935 | 15.320 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 155 | GLY | 0 | -0.066 | -0.022 | 19.600 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 156 | ASN | 0 | -0.005 | -0.004 | 20.281 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 157 | LEU | 0 | 0.037 | 0.017 | 20.676 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 158 | ARG | 1 | 0.829 | 0.916 | 22.347 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 159 | HIS | 0 | 0.059 | 0.028 | 18.800 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 160 | ARG | 1 | 0.834 | 0.920 | 20.555 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 161 | ASP | -1 | -0.786 | -0.873 | 19.155 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 162 | HIS | 0 | 0.008 | -0.029 | 12.649 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 163 | ARG | 1 | 0.863 | 0.918 | 17.952 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 164 | PHE | 0 | 0.011 | -0.002 | 15.606 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 165 | GLU | -1 | -0.769 | -0.841 | 14.393 | 0.656 | 0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 166 | TRP | 0 | 0.026 | 0.007 | 18.486 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 167 | THR | 0 | -0.024 | -0.050 | 18.985 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 168 | ARG | 1 | 0.814 | 0.879 | 18.557 | -0.699 | -0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 169 | LYS | 1 | 0.912 | 0.949 | 21.092 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 170 | GLU | -1 | -0.824 | -0.866 | 23.388 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 171 | PHE | 0 | -0.011 | 0.002 | 19.048 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 172 | GLU | -1 | -0.844 | -0.924 | 22.746 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 173 | THR | 0 | -0.022 | -0.023 | 24.723 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 174 | TRP | 0 | -0.028 | -0.028 | 23.050 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 175 | ALA | 0 | 0.015 | -0.005 | 23.730 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 176 | VAL | 0 | 0.008 | 0.005 | 25.884 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 177 | LYS | 1 | 0.879 | 0.947 | 28.847 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 178 | VAL | 0 | -0.057 | -0.033 | 27.065 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 179 | ALA | 0 | -0.016 | -0.011 | 28.083 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 180 | GLU | -1 | -0.911 | -0.957 | 29.964 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 181 | LYS | 1 | 0.794 | 0.896 | 31.889 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 182 | TYR | 0 | -0.033 | -0.018 | 31.071 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 183 | GLY | 0 | 0.051 | 0.041 | 33.650 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 184 | TYR | 0 | -0.080 | -0.053 | 28.058 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 185 | SER | 0 | -0.009 | 0.007 | 28.224 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 186 | VAL | 0 | 0.029 | -0.001 | 23.531 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 187 | ARG | 1 | 0.934 | 0.979 | 19.723 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 188 | PHE | 0 | 0.028 | 0.020 | 19.808 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 189 | LEU | 0 | -0.043 | -0.030 | 14.690 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 190 | GLN | 0 | 0.032 | 0.022 | 13.813 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 191 | ILE | 0 | -0.013 | -0.008 | 7.918 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 192 | GLY | 0 | 0.070 | 0.020 | 6.686 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 193 | GLU | -1 | -0.971 | -0.981 | 7.142 | 2.295 | 2.295 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 194 | ILE | 0 | -0.027 | -0.014 | 9.549 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 195 | ASP | -1 | -0.778 | -0.857 | 13.177 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 196 | ASP | -1 | -0.919 | -0.961 | 15.331 | 0.763 | 0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 197 | GLU | -1 | -0.927 | -0.954 | 18.989 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 198 | PHE | 0 | -0.077 | -0.047 | 16.482 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 199 | GLY | 0 | 0.042 | 0.023 | 16.060 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 200 | SER | 0 | -0.040 | -0.034 | 10.909 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 201 | PRO | 0 | 0.004 | 0.011 | 7.943 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 202 | THR | 0 | -0.048 | -0.013 | 9.323 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 203 | GLN | 0 | -0.009 | 0.002 | 11.798 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 204 | MET | 0 | -0.016 | -0.026 | 12.489 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 205 | GLY | 0 | 0.008 | 0.011 | 16.123 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 206 | VAL | 0 | -0.033 | -0.017 | 18.162 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 207 | PHE | 0 | 0.013 | 0.006 | 20.761 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 208 | THR | 0 | -0.040 | -0.030 | 24.215 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 209 | LEU | 0 | 0.005 | 0.021 | 26.778 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |