![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: VR9Y1
Calculation Name: 3GIO-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3GIO
Chain ID: A
UniProt ID: O25318
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 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 | 148 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1371679.05575 |
---|---|
FMO2-HF: Nuclear repulsion | 1311975.605297 |
FMO2-HF: Total energy | -59703.450454 |
FMO2-MP2: Total energy | -59877.558203 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F020969/ligand_interaction/ligand_F020969.png)
Ligand Interaction
![ligand interaction](./Kdata/F020969/ligand_interaction/ligand_interaction_F020969.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:34:ASN)
Summations of interaction energy for
fragment #1(A:34: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. |
-1.446 | -3.928 | 12.281 | -5.04 | -4.758 | -0.004 |
Interaction energy analysis for fragmet #1(A:34: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 | A | 36 | PHE | 0 | -0.006 | -0.005 | 3.815 | -2.553 | -0.081 | 0.001 | -1.236 | -1.237 | 0.007 |
4 | A | 37 | LEU | 0 | -0.001 | 0.006 | 4.629 | -0.194 | -0.183 | -0.001 | -0.020 | 0.011 | 0.000 |
5 | A | 38 | GLN | 0 | -0.012 | -0.010 | 6.882 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 39 | ASP | -1 | -0.918 | -0.957 | 10.033 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 40 | VAL | 0 | -0.009 | 0.005 | 11.089 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 41 | PRO | 0 | 0.001 | 0.000 | 12.982 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 42 | TYR | 0 | 0.050 | 0.005 | 16.099 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 43 | TRP | 0 | 0.031 | 0.000 | 17.223 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 44 | MET | 0 | -0.048 | 0.004 | 12.166 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 45 | LEU | 0 | -0.033 | -0.005 | 14.692 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 46 | GLN | 0 | 0.008 | 0.001 | 14.522 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 47 | ASN | 0 | -0.014 | -0.005 | 17.325 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 48 | ARG | 1 | 0.926 | 0.942 | 19.165 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 49 | SER | 0 | 0.027 | 0.013 | 22.167 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 50 | GLU | -1 | -1.003 | -0.982 | 24.603 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 51 | TYR | 0 | 0.035 | 0.027 | 26.981 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 52 | ILE | 0 | 0.056 | 0.030 | 28.272 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 53 | THR | 0 | 0.005 | 0.001 | 29.781 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 54 | GLN | 0 | -0.033 | -0.029 | 25.457 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 55 | GLY | 0 | 0.001 | 0.006 | 24.257 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 56 | VAL | 0 | 0.003 | -0.008 | 17.790 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 57 | ASP | -1 | -0.833 | -0.899 | 18.701 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 58 | SER | 0 | -0.040 | -0.041 | 14.460 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 59 | SER | 0 | -0.009 | -0.012 | 16.062 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 60 | HIS | 0 | -0.024 | 0.011 | 11.232 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 61 | ILE | 0 | -0.012 | -0.001 | 13.718 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 62 | VAL | 0 | -0.032 | -0.012 | 15.255 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 63 | ASP | -1 | -0.869 | -0.928 | 17.904 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 64 | GLY | 0 | -0.042 | -0.032 | 20.099 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 65 | LYS | 1 | 0.853 | 0.928 | 20.599 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 66 | LYS | 1 | 0.910 | 0.960 | 20.090 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 67 | THR | 0 | 0.114 | 0.036 | 16.242 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 68 | GLU | -1 | -0.777 | -0.868 | 18.788 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 69 | GLU | -1 | -0.858 | -0.922 | 21.878 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 70 | ILE | 0 | 0.019 | -0.003 | 16.820 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 71 | GLU | -1 | -0.799 | -0.884 | 18.860 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 72 | LYS | 1 | 0.839 | 0.930 | 20.298 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 73 | ILE | 0 | -0.030 | -0.003 | 21.131 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 74 | ALA | 0 | 0.034 | 0.017 | 18.445 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 75 | THR | 0 | -0.010 | -0.035 | 20.427 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 76 | LYS | 1 | 0.937 | 0.975 | 23.307 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 77 | ARG | 1 | 0.903 | 0.942 | 18.862 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 78 | ALA | 0 | 0.027 | 0.021 | 21.735 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 79 | THR | 0 | -0.015 | -0.017 | 23.413 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 80 | ILE | 0 | -0.004 | -0.002 | 26.357 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 81 | ARG | 1 | 0.842 | 0.914 | 21.479 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 82 | VAL | 0 | 0.009 | 0.029 | 25.935 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 83 | ALA | 0 | 0.023 | 0.007 | 28.443 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 84 | GLN | 0 | 0.006 | -0.009 | 26.129 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 85 | ASN | 0 | -0.047 | -0.009 | 26.332 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 86 | ILE | 0 | 0.007 | 0.003 | 29.719 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 87 | VAL | 0 | 0.010 | 0.002 | 32.624 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 88 | HIS | 0 | -0.034 | -0.037 | 29.601 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 89 | LYS | 1 | 0.918 | 0.971 | 32.794 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 90 | LEU | 0 | 0.008 | -0.003 | 35.054 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 91 | LYS | 1 | 0.852 | 0.947 | 32.174 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 92 | GLU | -1 | -0.848 | -0.910 | 33.665 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 93 | ALA | 0 | -0.032 | -0.016 | 37.652 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 94 | TYR | 0 | -0.056 | -0.043 | 40.509 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 95 | LEU | 0 | -0.015 | -0.025 | 37.777 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 96 | SER | 0 | -0.014 | 0.020 | 41.556 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 97 | LYS | 1 | 0.999 | 0.988 | 43.071 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 98 | THR | 0 | -0.079 | -0.039 | 46.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 99 | ASN | 0 | 0.051 | 0.043 | 45.031 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 100 | ARG | 1 | 0.920 | 0.957 | 47.000 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 101 | ILE | 0 | -0.033 | -0.006 | 44.626 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 102 | LYS | 1 | 0.963 | 0.977 | 48.464 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 103 | GLN | 0 | 0.032 | 0.037 | 47.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 104 | LYS | 1 | 0.967 | 0.988 | 44.699 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 105 | ILE | 0 | 0.026 | 0.011 | 40.964 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 106 | THR | 0 | -0.041 | -0.055 | 39.953 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 107 | ASN | 0 | 0.026 | 0.005 | 33.206 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 108 | GLU | -1 | -0.796 | -0.901 | 36.026 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 109 | MET | 0 | 0.023 | 0.038 | 37.195 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 110 | PHE | 0 | 0.022 | -0.005 | 35.948 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 111 | ILE | 0 | -0.016 | -0.011 | 32.062 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 112 | GLN | 0 | 0.012 | 0.022 | 34.252 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 113 | MET | 0 | 0.006 | 0.010 | 36.858 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 114 | THR | 0 | -0.037 | -0.050 | 30.615 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 115 | GLN | 0 | -0.089 | -0.049 | 33.826 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 116 | PRO | 0 | 0.029 | 0.029 | 35.183 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 117 | ILE | 0 | 0.009 | 0.011 | 34.186 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 118 | TYR | 0 | -0.010 | -0.010 | 29.578 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 119 | ASP | -1 | -0.865 | -0.927 | 33.731 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 120 | SER | 0 | -0.065 | -0.021 | 36.480 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 121 | LEU | 0 | -0.041 | -0.011 | 31.573 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 122 | MET | 0 | 0.010 | 0.001 | 35.500 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 123 | ASN | 0 | -0.057 | -0.030 | 34.832 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 124 | VAL | 0 | 0.020 | 0.008 | 28.709 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 125 | ASP | -1 | -0.804 | -0.888 | 29.578 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 126 | ARG | 1 | 0.822 | 0.879 | 22.648 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 127 | LEU | 0 | -0.017 | -0.017 | 24.180 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 128 | GLY | 0 | -0.005 | 0.003 | 20.828 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 129 | ILE | 0 | -0.024 | -0.007 | 16.771 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 130 | TYR | 0 | 0.024 | 0.003 | 9.205 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 131 | ILE | 0 | 0.000 | 0.001 | 10.661 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 132 | ASN | 0 | 0.021 | 0.030 | 5.451 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 133 | PRO | 0 | 0.038 | 0.001 | 6.054 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 134 | ASN | 0 | -0.044 | -0.008 | 2.070 | -0.094 | -5.237 | 12.280 | -3.705 | -3.433 | -0.011 |
102 | A | 135 | ASN | 0 | -0.029 | -0.041 | 4.093 | 0.246 | 0.424 | 0.001 | -0.079 | -0.099 | 0.000 |
103 | A | 136 | GLU | -1 | -0.898 | -0.935 | 7.276 | 0.920 | 0.920 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 137 | GLU | -1 | -0.824 | -0.878 | 9.514 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 138 | VAL | 0 | -0.019 | -0.030 | 11.469 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 139 | PHE | 0 | 0.034 | -0.005 | 10.580 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 140 | ALA | 0 | -0.015 | -0.007 | 15.618 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 141 | LEU | 0 | -0.011 | 0.004 | 19.236 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 142 | VAL | 0 | -0.058 | -0.034 | 21.511 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 143 | ARG | 1 | 0.976 | 0.972 | 25.144 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 144 | ALA | 0 | 0.010 | 0.026 | 28.550 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 145 | ARG | 1 | 0.818 | 0.889 | 31.846 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 146 | GLY | 0 | 0.019 | 0.006 | 34.804 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 147 | PHE | 0 | -0.037 | -0.017 | 36.590 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 148 | ASP | -1 | -0.823 | -0.913 | 38.783 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 149 | LYS | 1 | 0.858 | 0.903 | 41.847 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 150 | ASP | -1 | -0.791 | -0.878 | 43.817 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 151 | ALA | 0 | 0.056 | 0.041 | 41.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 152 | LEU | 0 | -0.033 | -0.017 | 39.322 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 153 | SER | 0 | -0.043 | -0.050 | 42.171 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 154 | GLU | -1 | -0.942 | -0.955 | 45.442 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 155 | GLY | 0 | -0.023 | -0.017 | 42.074 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 156 | LEU | 0 | -0.008 | -0.026 | 40.643 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 157 | HIS | 0 | -0.007 | -0.009 | 43.853 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 158 | LYS | 1 | 0.928 | 0.983 | 42.559 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 159 | MET | 0 | -0.056 | -0.008 | 40.083 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 160 | SER | 0 | -0.095 | -0.037 | 44.705 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 161 | LEU | 0 | 0.017 | 0.011 | 42.863 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 162 | ASP | -1 | -0.871 | -0.950 | 47.483 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 163 | ASN | 0 | 0.028 | -0.004 | 49.522 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 164 | GLN | 0 | -0.016 | -0.007 | 50.807 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 165 | ALA | 0 | 0.047 | 0.014 | 46.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 166 | VAL | 0 | 0.019 | 0.022 | 45.890 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 167 | SER | 0 | -0.006 | 0.004 | 46.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 168 | ILE | 0 | -0.006 | -0.020 | 45.609 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 169 | LEU | 0 | -0.021 | -0.018 | 41.120 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 170 | VAL | 0 | 0.035 | 0.011 | 42.362 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 171 | ALA | 0 | -0.006 | 0.001 | 43.418 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 172 | LYS | 1 | 0.818 | 0.878 | 41.210 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 173 | VAL | 0 | 0.012 | 0.018 | 37.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 174 | GLU | -1 | -0.864 | -0.932 | 39.315 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 175 | GLU | -1 | -0.866 | -0.913 | 41.285 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 176 | ILE | 0 | 0.013 | 0.011 | 35.054 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 177 | PHE | 0 | -0.012 | -0.018 | 34.676 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 178 | LYS | 1 | 0.844 | 0.917 | 37.915 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 179 | ASP | -1 | -0.902 | -0.943 | 37.840 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 180 | SER | 0 | -0.157 | -0.062 | 34.117 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 181 | VAL | 0 | -0.038 | -0.013 | 36.057 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |