![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3J95L
Calculation Name: 3KCN-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3KCN
Chain ID: A
UniProt ID: Q7UJS6
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 135 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1210362.897549 |
---|---|
FMO2-HF: Nuclear repulsion | 1155698.605374 |
FMO2-HF: Total energy | -54664.292175 |
FMO2-MP2: Total energy | -54817.535612 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033358/ligand_interaction/ligand_F033358.png)
Ligand Interaction
![ligand interaction](./Kdata/F033358/ligand_interaction/ligand_interaction_F033358.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:5:LEU)
Summations of interaction energy for
fragment #1(A:5:LEU)
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. |
-9.621 | -2.493 | 2.91 | -3.202 | -6.836 | -0.018 |
Interaction energy analysis for fragmet #1(A:5:LEU)
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 | 7 | GLU | -1 | -0.854 | -0.931 | 2.526 | -10.213 | -5.302 | 1.708 | -2.442 | -4.177 | -0.016 |
4 | A | 8 | ARG | 1 | 0.927 | 0.990 | 4.631 | 0.067 | 0.231 | -0.001 | -0.020 | -0.143 | 0.000 |
5 | A | 9 | ILE | 0 | -0.033 | -0.025 | 8.050 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 10 | LEU | 0 | -0.034 | -0.020 | 10.349 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | LEU | 0 | -0.035 | -0.024 | 14.031 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | VAL | 0 | -0.034 | -0.027 | 16.728 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | ASP | -1 | -0.857 | -0.961 | 20.106 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | ASP | -1 | -0.878 | -0.935 | 23.160 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | ASP | -1 | -0.790 | -0.871 | 25.956 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | TYR | 0 | -0.023 | -0.054 | 25.061 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | SER | 0 | -0.067 | -0.044 | 24.923 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | LEU | 0 | -0.016 | 0.009 | 21.477 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | LEU | 0 | 0.035 | 0.018 | 19.961 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | ASN | 0 | -0.058 | -0.045 | 20.167 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | THR | 0 | -0.090 | -0.055 | 21.232 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | LEU | 0 | 0.026 | 0.010 | 17.290 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | LYS | 1 | 0.937 | 0.972 | 16.296 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | ARG | 1 | 0.915 | 0.981 | 16.461 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | ASN | 0 | -0.033 | -0.021 | 15.915 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | LEU | 0 | -0.013 | -0.020 | 11.884 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | SER | 0 | -0.033 | -0.033 | 11.647 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | PHE | 0 | -0.097 | -0.030 | 12.149 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | ASP | -1 | -0.847 | -0.914 | 8.149 | -0.877 | -0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | PHE | 0 | 0.025 | 0.005 | 5.630 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | GLU | -1 | -0.913 | -0.955 | 8.315 | -0.641 | -0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | VAL | 0 | -0.004 | 0.000 | 10.334 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | THR | 0 | -0.007 | 0.005 | 12.982 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | THR | 0 | -0.018 | -0.018 | 15.620 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | CYS | 0 | -0.065 | -0.030 | 18.692 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | GLU | -1 | -0.793 | -0.875 | 21.426 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | SER | 0 | 0.035 | 0.014 | 24.150 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | GLY | 0 | 0.068 | 0.019 | 23.788 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | PRO | 0 | 0.010 | -0.010 | 24.129 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | GLU | -1 | -0.856 | -0.905 | 23.174 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | ALA | 0 | 0.035 | 0.004 | 20.055 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | LEU | 0 | -0.037 | -0.033 | 20.449 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | ALA | 0 | -0.025 | -0.008 | 22.305 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | CYS | 0 | -0.050 | -0.031 | 17.708 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | ILE | 0 | 0.032 | 0.030 | 16.491 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | LYS | 1 | 0.930 | 0.980 | 17.820 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | LYS | 1 | 0.890 | 0.943 | 20.051 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | SER | 0 | -0.051 | -0.021 | 15.348 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | ASP | -1 | -0.906 | -0.949 | 11.347 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | PRO | 0 | -0.018 | -0.016 | 9.931 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | PHE | 0 | 0.053 | 0.034 | 9.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | SER | 0 | -0.015 | -0.011 | 5.268 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | VAL | 0 | -0.031 | -0.014 | 7.877 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | ILE | 0 | 0.018 | 0.015 | 10.220 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | MET | 0 | -0.034 | -0.010 | 13.875 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | VAL | 0 | 0.005 | 0.007 | 16.230 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | ASP | -1 | -0.721 | -0.838 | 19.956 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | MET | 0 | -0.015 | -0.014 | 23.045 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | ARG | 1 | 0.766 | 0.852 | 25.671 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | MET | 0 | 0.007 | 0.002 | 23.980 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | PRO | 0 | 0.010 | 0.014 | 28.803 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | GLY | 0 | -0.023 | -0.004 | 30.840 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | MET | 0 | -0.084 | -0.030 | 26.029 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | GLU | -1 | -0.862 | -0.929 | 27.712 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | GLY | 0 | 0.021 | -0.008 | 24.258 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | THR | 0 | 0.020 | -0.007 | 23.463 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | GLU | -1 | -0.776 | -0.877 | 24.571 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | VAL | 0 | -0.043 | -0.013 | 21.347 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | ILE | 0 | 0.015 | 0.005 | 19.021 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | GLN | 0 | -0.035 | -0.011 | 20.745 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | LYS | 1 | 0.831 | 0.892 | 23.259 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | ALA | 0 | 0.005 | 0.004 | 18.547 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | ARG | 1 | 0.908 | 0.967 | 17.653 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | LEU | 0 | -0.048 | -0.017 | 19.243 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | ILE | 0 | -0.063 | -0.025 | 19.224 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | SER | 0 | -0.042 | -0.033 | 13.950 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | PRO | 0 | 0.008 | 0.003 | 15.512 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | ASN | 0 | -0.019 | -0.023 | 10.816 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | SER | 0 | -0.055 | -0.009 | 10.868 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | VAL | 0 | -0.016 | -0.001 | 9.395 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | TYR | 0 | 0.012 | -0.014 | 11.987 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | LEU | 0 | -0.020 | -0.013 | 12.206 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | MET | 0 | 0.002 | 0.008 | 16.059 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | LEU | 0 | 0.011 | 0.005 | 18.847 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | THR | 0 | -0.029 | -0.015 | 21.778 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | GLY | 0 | 0.022 | 0.002 | 24.932 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | ASN | 0 | -0.018 | -0.031 | 28.320 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | GLN | 0 | -0.006 | -0.008 | 30.611 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | ASP | -1 | -0.659 | -0.786 | 27.712 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | LEU | 0 | -0.009 | 0.016 | 26.576 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | THR | 0 | 0.012 | -0.007 | 27.653 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | THR | 0 | 0.066 | 0.031 | 28.105 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | ALA | 0 | -0.008 | 0.002 | 23.729 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | MET | 0 | -0.026 | -0.010 | 23.763 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | GLU | -1 | -0.890 | -0.943 | 25.287 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | ALA | 0 | 0.055 | 0.032 | 23.226 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | VAL | 0 | -0.045 | -0.027 | 19.945 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | ASN | 0 | -0.105 | -0.071 | 21.623 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | GLU | -1 | -0.908 | -0.930 | 24.333 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | GLY | 0 | -0.033 | -0.007 | 20.294 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | GLN | 0 | -0.094 | -0.050 | 19.152 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | VAL | 0 | 0.006 | 0.001 | 18.101 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | PHE | 0 | 0.025 | 0.015 | 11.065 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | ARG | 1 | 0.909 | 0.942 | 12.758 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | PHE | 0 | 0.011 | 0.016 | 16.894 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | LEU | 0 | -0.005 | -0.009 | 16.369 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | ASN | 0 | 0.001 | -0.005 | 20.682 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | LYS | 1 | 0.789 | 0.903 | 23.926 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | PRO | 0 | 0.008 | -0.028 | 25.531 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | CYS | 0 | -0.032 | 0.000 | 20.283 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | GLN | 0 | 0.027 | 0.021 | 20.553 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | MET | 0 | 0.014 | 0.002 | 15.158 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | SER | 0 | -0.005 | -0.014 | 15.866 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | ASP | -1 | -0.837 | -0.920 | 15.110 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | ILE | 0 | -0.021 | -0.013 | 14.487 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | LYS | 1 | 0.869 | 0.935 | 10.482 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | ALA | 0 | 0.024 | 0.022 | 10.373 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | ALA | 0 | -0.033 | -0.014 | 11.048 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | ILE | 0 | 0.036 | 0.018 | 8.123 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | ASN | 0 | 0.013 | -0.003 | 6.170 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | ALA | 0 | -0.073 | -0.028 | 6.339 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | GLY | 0 | 0.011 | -0.013 | 8.097 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | ILE | 0 | -0.005 | -0.007 | 2.350 | -0.342 | 0.151 | 1.082 | -0.243 | -1.333 | 0.000 |
120 | A | 124 | LYS | 1 | 0.981 | 1.003 | 3.937 | 0.040 | 0.403 | 0.006 | -0.086 | -0.283 | 0.000 |
121 | A | 125 | GLN | 0 | -0.038 | -0.012 | 4.888 | 0.109 | 0.161 | -0.001 | -0.002 | -0.048 | 0.000 |
122 | A | 126 | TYR | 0 | 0.039 | 0.019 | 4.848 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | ASP | -1 | -0.928 | -0.956 | 2.992 | 1.334 | 2.439 | 0.117 | -0.406 | -0.816 | -0.002 |
124 | A | 128 | LEU | 0 | -0.003 | -0.012 | 4.962 | -0.089 | -0.049 | -0.001 | -0.003 | -0.036 | 0.000 |
125 | A | 129 | VAL | 0 | -0.045 | -0.009 | 8.499 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | THR | 0 | 0.045 | 0.006 | 6.904 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | SER | 0 | 0.009 | 0.041 | 7.701 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | LYS | 1 | 0.945 | 0.968 | 9.366 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | GLU | -1 | -0.848 | -0.925 | 12.192 | 0.663 | 0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | GLU | -1 | -0.944 | -0.973 | 8.287 | 1.826 | 1.826 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | LEU | 0 | 0.002 | -0.002 | 12.563 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | LEU | 0 | -0.021 | 0.019 | 14.868 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | LYS | 1 | 0.818 | 0.920 | 14.607 | -0.746 | -0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | LYS | 1 | 0.925 | 0.958 | 14.913 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | THR | 0 | -0.086 | -0.065 | 17.578 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |