![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 5353Z
Calculation Name: 3BCY-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3BCY
Chain ID: A
UniProt ID: P40043
Base Structure: X-ray
Registration Date: 2023-03-14
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 | 146 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1459639.776357 |
---|---|
FMO2-HF: Nuclear repulsion | 1399492.654293 |
FMO2-HF: Total energy | -60147.122065 |
FMO2-MP2: Total energy | -60324.876313 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019241/ligand_interaction/ligand_F019241.png)
Ligand Interaction
![ligand interaction](./Kdata/F019241/ligand_interaction/ligand_interaction_F019241.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:16:THR)
Summations of interaction energy for
fragment #1(A:16:THR)
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. |
-6.845 | -1.296 | 4.834 | -3.509 | -6.872 | -0.014 |
Interaction energy analysis for fragmet #1(A:16:THR)
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 | 18 | ASP | -1 | -0.892 | -0.961 | 3.807 | -4.982 | -2.670 | -0.014 | -1.169 | -1.129 | 0.005 |
4 | A | 19 | GLY | 0 | -0.055 | -0.017 | 6.013 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 20 | GLU | -1 | -1.016 | -1.023 | 8.851 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 21 | THR | 0 | 0.021 | 0.012 | 10.458 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 22 | VAL | 0 | -0.075 | -0.019 | 8.187 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 23 | LYS | 1 | 1.001 | 1.023 | 4.040 | -1.099 | -0.876 | 0.000 | -0.031 | -0.190 | 0.000 |
9 | A | 24 | VAL | 0 | -0.043 | -0.039 | 3.588 | 1.150 | 1.532 | 0.001 | -0.076 | -0.307 | 0.000 |
10 | A | 25 | PHE | 0 | -0.012 | -0.011 | 2.275 | -5.068 | -2.885 | 4.764 | -2.394 | -4.553 | -0.019 |
11 | A | 26 | GLU | -1 | -0.870 | -0.947 | 2.816 | -0.292 | -0.027 | 0.086 | 0.188 | -0.539 | 0.000 |
12 | A | 27 | ASP | -1 | -0.905 | -0.951 | 4.640 | 3.228 | 3.342 | -0.001 | -0.013 | -0.101 | 0.000 |
13 | A | 28 | LEU | 0 | -0.003 | -0.022 | 6.358 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 29 | GLN | 0 | -0.004 | 0.017 | 8.420 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 30 | GLY | 0 | 0.017 | 0.017 | 4.274 | -0.156 | -0.097 | -0.001 | -0.012 | -0.046 | 0.000 |
16 | A | 31 | PHE | 0 | 0.013 | -0.003 | 5.260 | -0.204 | -0.193 | -0.001 | -0.002 | -0.007 | 0.000 |
17 | A | 32 | GLU | -1 | -0.901 | -0.946 | 6.703 | 0.726 | 0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 33 | THR | 0 | 0.012 | -0.016 | 7.870 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 34 | PHE | 0 | -0.034 | -0.015 | 6.326 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 35 | ILE | 0 | 0.012 | 0.005 | 8.367 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 36 | ALA | 0 | 0.001 | 0.016 | 11.514 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 37 | ASN | 0 | -0.034 | -0.033 | 10.936 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 38 | GLU | -1 | -0.826 | -0.923 | 10.699 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 39 | THR | 0 | -0.089 | -0.052 | 13.859 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 40 | GLU | -1 | -0.927 | -0.947 | 16.320 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 41 | ASP | -1 | -0.969 | -0.972 | 14.822 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 42 | ASP | -1 | -0.895 | -0.937 | 17.790 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 43 | ASP | -1 | -0.811 | -0.904 | 15.702 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 44 | PHE | 0 | -0.033 | -0.028 | 16.824 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 45 | ASP | -1 | -0.882 | -0.894 | 17.874 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 46 | HIS | 0 | -0.034 | -0.024 | 17.771 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 47 | LEU | 0 | 0.031 | 0.046 | 12.965 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 48 | HIS | 0 | -0.013 | -0.043 | 12.135 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 49 | CYS | 0 | -0.062 | 0.011 | 7.248 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 50 | LYS | 1 | 0.896 | 0.915 | 7.040 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 51 | LEU | 0 | -0.020 | 0.007 | 6.433 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 52 | ASN | 0 | 0.006 | 0.004 | 7.127 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 53 | TYR | 0 | 0.025 | -0.005 | 7.917 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 54 | TYR | 0 | 0.025 | 0.015 | 10.268 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 55 | PRO | 0 | -0.014 | 0.002 | 13.509 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 56 | PRO | 0 | 0.055 | 0.007 | 14.947 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 57 | PHE | 0 | -0.034 | -0.026 | 16.982 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 58 | VAL | 0 | 0.050 | 0.030 | 17.476 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 59 | LEU | 0 | 0.044 | 0.038 | 13.881 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 60 | HIS | 1 | 0.796 | 0.860 | 18.549 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 61 | GLU | -1 | -0.919 | -0.951 | 21.388 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 62 | SER | 0 | -0.017 | -0.009 | 20.799 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 63 | HIS | 0 | -0.060 | -0.035 | 21.874 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 64 | GLU | -1 | -0.856 | -0.900 | 18.233 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 65 | ASP | -1 | -0.791 | -0.881 | 17.933 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 66 | PRO | 0 | 0.043 | 0.005 | 14.359 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 67 | GLU | -1 | -0.938 | -0.956 | 17.413 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 68 | LYS | 1 | 0.756 | 0.864 | 19.991 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 69 | ILE | 0 | -0.050 | -0.008 | 17.445 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 70 | SER | 0 | -0.032 | -0.012 | 21.921 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 71 | ASP | -1 | -0.800 | -0.907 | 23.925 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 72 | ALA | 0 | -0.098 | -0.048 | 25.424 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 73 | ALA | 0 | -0.078 | -0.038 | 22.411 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 74 | ASN | 0 | 0.114 | 0.062 | 22.070 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 75 | SER | 0 | 0.018 | -0.011 | 22.946 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 76 | HIS | 1 | 0.786 | 0.878 | 24.316 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 77 | SER | 0 | -0.018 | 0.021 | 26.138 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 78 | LYS | 1 | 0.933 | 0.948 | 26.884 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 79 | LYS | 1 | 0.833 | 0.905 | 26.886 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 80 | PHE | 0 | 0.039 | 0.027 | 18.818 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 81 | VAL | 0 | 0.055 | 0.029 | 23.074 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 82 | ARG | 1 | 0.914 | 0.964 | 24.003 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 83 | HIS | 0 | -0.033 | -0.020 | 23.183 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 84 | LEU | 0 | 0.050 | 0.040 | 17.334 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 85 | HIS | 0 | -0.058 | -0.034 | 20.331 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 86 | GLN | 0 | -0.034 | -0.031 | 22.441 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 87 | HIS | 0 | 0.013 | 0.026 | 15.342 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 88 | ILE | 0 | 0.065 | 0.023 | 17.622 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 89 | GLU | -1 | -0.795 | -0.877 | 19.056 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 90 | LYS | 1 | 0.847 | 0.937 | 21.414 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 91 | HIS | 0 | -0.025 | -0.023 | 16.616 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 92 | LEU | 0 | 0.085 | 0.067 | 12.833 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 93 | LEU | 0 | 0.015 | -0.004 | 15.616 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 94 | LYS | 1 | 0.770 | 0.889 | 16.497 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 95 | ASP | -1 | -0.793 | -0.902 | 13.414 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 96 | ILE | 0 | 0.040 | 0.028 | 13.678 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 97 | LYS | 1 | 0.855 | 0.932 | 15.512 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 98 | GLN | 0 | -0.119 | -0.070 | 15.553 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 99 | ALA | 0 | 0.037 | 0.032 | 13.609 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 100 | VAL | 0 | -0.016 | -0.010 | 15.552 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 101 | ARG | 1 | 0.792 | 0.888 | 17.642 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 102 | LYS | 1 | 0.820 | 0.902 | 20.804 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 103 | PRO | 0 | 0.051 | 0.025 | 22.374 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 104 | GLU | -1 | -0.907 | -0.970 | 23.326 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 105 | LEU | 0 | -0.021 | 0.016 | 21.927 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 106 | LYS | 1 | 0.799 | 0.887 | 24.954 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 107 | PHE | 0 | 0.069 | 0.040 | 19.483 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 108 | HIS | 0 | -0.067 | -0.059 | 25.410 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 109 | GLU | -1 | -0.833 | -0.876 | 26.048 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 110 | LYS | 1 | 0.891 | 0.927 | 25.544 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 111 | SER | 0 | -0.032 | -0.006 | 25.555 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 112 | LYS | 1 | 0.877 | 0.927 | 25.226 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 113 | GLU | -1 | -0.873 | -0.905 | 25.362 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 114 | GLU | -1 | -0.866 | -0.946 | 25.666 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 115 | THR | 0 | -0.009 | -0.004 | 25.978 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 116 | PHE | 0 | -0.016 | -0.015 | 27.938 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 117 | ASP | -1 | -0.805 | -0.902 | 24.510 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 118 | LYS | 1 | 0.848 | 0.928 | 21.564 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 119 | ILE | 0 | -0.059 | -0.026 | 22.508 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 120 | THR | 0 | 0.016 | 0.018 | 20.168 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 121 | TRP | 0 | -0.006 | -0.015 | 20.510 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 122 | HIS | 0 | -0.058 | -0.031 | 20.409 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 123 | TYR | 0 | -0.079 | -0.068 | 20.267 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 124 | GLY | 0 | 0.033 | 0.019 | 21.177 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 125 | GLU | -1 | -0.834 | -0.927 | 23.205 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 126 | GLU | -1 | -0.926 | -0.948 | 23.907 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 127 | THR | 0 | -0.015 | -0.015 | 23.075 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 128 | GLU | -1 | -0.921 | -0.962 | 25.910 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 129 | TYR | 0 | -0.022 | 0.004 | 21.660 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 130 | HIS | 0 | 0.027 | 0.022 | 23.727 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 131 | GLY | 0 | 0.001 | 0.012 | 26.706 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 132 | ARG | 1 | 0.731 | 0.818 | 21.820 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 133 | PRO | 0 | 0.023 | 0.008 | 25.945 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 134 | PHE | 0 | -0.012 | -0.024 | 19.620 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 135 | LYS | 1 | 0.764 | 0.864 | 22.613 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 136 | ILE | 0 | 0.003 | 0.004 | 17.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 137 | ASP | -1 | -0.800 | -0.902 | 18.729 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 138 | VAL | 0 | 0.006 | 0.001 | 15.446 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 139 | GLN | 0 | -0.017 | -0.011 | 16.211 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 140 | VAL | 0 | -0.002 | -0.004 | 15.624 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 141 | VAL | 0 | 0.007 | 0.001 | 16.235 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 142 | CYS | 0 | -0.033 | 0.002 | 16.893 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 143 | THR | 0 | 0.046 | -0.022 | 18.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 144 | HIS | 0 | -0.033 | -0.006 | 21.141 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 145 | GLU | -1 | -0.853 | -0.927 | 20.166 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 146 | ASP | -1 | -0.799 | -0.904 | 16.730 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 147 | ALA | 0 | -0.021 | 0.001 | 18.297 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 148 | MET | 0 | -0.033 | -0.007 | 10.982 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 149 | VAL | 0 | -0.092 | -0.051 | 13.576 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 150 | PHE | 0 | 0.015 | -0.001 | 11.817 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 151 | VAL | 0 | -0.009 | -0.010 | 11.320 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 152 | ASP | -1 | -0.839 | -0.889 | 10.960 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 153 | TYR | 0 | 0.041 | 0.015 | 11.810 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 154 | LYS | 1 | 0.925 | 0.944 | 12.887 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 155 | THR | 0 | -0.044 | -0.036 | 15.564 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 156 | HIS | 1 | 0.867 | 0.952 | 18.306 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 157 | PRO | 0 | 0.061 | 0.033 | 21.147 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 158 | VAL | 0 | -0.046 | -0.011 | 24.527 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 159 | GLY | 0 | -0.005 | -0.004 | 27.566 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 160 | ALA | 0 | -0.006 | 0.006 | 27.936 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 161 | ASN | 0 | -0.030 | -0.014 | 29.909 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |