![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QYRZY
Calculation Name: 5EQZ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5EQZ
Chain ID: A
UniProt ID: Q9S0B8
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 138 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1124437.60743 |
---|---|
FMO2-HF: Nuclear repulsion | 1070733.116751 |
FMO2-HF: Total energy | -53704.490679 |
FMO2-MP2: Total energy | -53863.465464 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030429/ligand_interaction/ligand_F030429.png)
Ligand Interaction
![ligand interaction](./Kdata/F030429/ligand_interaction/ligand_interaction_F030429.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:20:HIS)
Summations of interaction energy for
fragment #1(A:20: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. |
-16.993 | -8.958 | 9.019 | -6.733 | -10.323 | -0.03 |
Interaction energy analysis for fragmet #1(A:20: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 | 22 | HIS | 0 | 0.028 | 0.011 | 2.087 | -8.706 | -4.859 | 8.428 | -4.903 | -7.372 | -0.024 |
4 | A | 23 | TYR | 0 | 0.006 | 0.002 | 4.559 | 0.336 | 0.751 | 0.000 | -0.032 | -0.383 | 0.000 |
5 | A | 24 | VAL | 0 | 0.019 | 0.009 | 7.425 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 25 | GLU | -1 | -0.783 | -0.883 | 9.058 | -1.145 | -1.145 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 26 | GLU | -1 | -0.757 | -0.887 | 10.288 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 27 | LYS | 1 | 0.767 | 0.881 | 3.773 | 2.828 | 2.960 | 0.000 | -0.018 | -0.114 | 0.000 |
9 | A | 28 | LYS | 1 | 0.810 | 0.896 | 10.553 | 1.427 | 1.427 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 29 | GLU | -1 | -0.938 | -0.958 | 13.596 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 30 | ILE | 0 | -0.043 | -0.023 | 11.503 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 31 | ASP | -1 | -0.793 | -0.877 | 12.578 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 32 | SER | 0 | 0.010 | 0.010 | 15.574 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 33 | LEU | 0 | -0.010 | -0.002 | 18.455 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 34 | MET | 0 | -0.015 | -0.005 | 16.985 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 35 | GLU | -1 | -0.927 | -0.971 | 19.146 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 36 | ASP | -1 | -0.858 | -0.887 | 21.422 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 37 | VAL | 0 | -0.045 | -0.031 | 22.257 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 38 | LEU | 0 | 0.028 | -0.002 | 20.504 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 39 | ALA | 0 | -0.012 | 0.012 | 24.546 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 40 | LEU | 0 | -0.079 | -0.017 | 26.876 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 41 | VAL | 0 | 0.027 | 0.015 | 29.443 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 42 | ASN | 0 | 0.051 | 0.005 | 32.684 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 43 | ASP | -1 | -0.884 | -0.929 | 35.697 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 44 | SER | 0 | -0.025 | 0.000 | 32.849 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 45 | SER | 0 | 0.026 | 0.006 | 34.877 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 46 | GLY | 0 | 0.097 | 0.030 | 34.289 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 47 | GLY | 0 | -0.012 | -0.013 | 33.835 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 48 | LYS | 1 | 0.931 | 0.962 | 29.275 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 49 | PHE | 0 | 0.033 | 0.017 | 29.530 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 50 | LYS | 1 | 0.800 | 0.882 | 29.016 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 51 | ASP | -1 | -0.798 | -0.877 | 28.233 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 52 | TYR | 0 | -0.019 | -0.046 | 24.950 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 53 | LYS | 1 | 0.935 | 0.988 | 24.449 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 54 | ASP | -1 | -0.841 | -0.913 | 25.158 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 55 | LYS | 1 | 0.898 | 0.930 | 22.599 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 56 | ILE | 0 | -0.009 | -0.001 | 20.168 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 57 | ASN | 0 | -0.070 | -0.046 | 20.487 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 58 | GLU | -1 | -0.926 | -0.952 | 21.668 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 59 | LEU | 0 | 0.032 | 0.017 | 16.167 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 60 | LYS | 1 | 0.869 | 0.925 | 17.156 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 61 | GLU | -1 | -0.865 | -0.915 | 18.038 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 62 | ASN | 0 | -0.041 | -0.032 | 17.936 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 63 | LEU | 0 | -0.028 | -0.016 | 12.593 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 64 | LYS | 1 | 0.828 | 0.919 | 13.637 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 65 | ASP | -1 | -0.928 | -0.964 | 14.317 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 66 | ILE | 0 | -0.024 | 0.004 | 8.360 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 67 | GLY | 0 | -0.005 | -0.014 | 9.019 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 68 | ASN | 0 | -0.030 | -0.035 | 2.744 | -4.763 | -3.249 | 0.396 | -0.683 | -1.228 | 0.007 |
50 | A | 69 | ALA | 0 | 0.030 | 0.011 | 5.805 | -1.409 | -1.409 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 70 | GLU | -1 | -0.745 | -0.877 | 2.882 | -2.739 | -0.612 | 0.195 | -1.097 | -1.226 | -0.013 |
52 | A | 71 | LEU | 0 | 0.006 | 0.005 | 6.574 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 72 | LYS | 1 | 0.907 | 0.959 | 8.422 | -2.350 | -2.350 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 73 | GLU | -1 | -0.913 | -0.945 | 10.232 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 74 | LYS | 1 | 0.800 | 0.880 | 8.947 | 0.640 | 0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 75 | LEU | 0 | 0.059 | 0.034 | 12.378 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 76 | LEU | 0 | -0.055 | -0.004 | 14.489 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 77 | ASN | 0 | -0.002 | -0.015 | 14.069 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 78 | LEU | 0 | 0.036 | 0.028 | 16.540 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 79 | GLN | 0 | -0.031 | -0.036 | 17.671 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 80 | ASN | 0 | -0.005 | -0.007 | 19.537 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 81 | SER | 0 | 0.051 | 0.021 | 20.290 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 82 | PHE | 0 | -0.009 | -0.009 | 22.661 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 83 | GLN | 0 | -0.004 | -0.014 | 24.568 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 84 | ASP | -1 | -0.884 | -0.922 | 25.386 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 85 | LYS | 1 | 0.747 | 0.874 | 26.524 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 86 | LEU | 0 | -0.041 | -0.020 | 28.641 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 87 | ALA | 0 | 0.012 | 0.004 | 30.329 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 88 | ALA | 0 | -0.009 | 0.001 | 31.661 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 89 | LYS | 1 | 0.833 | 0.913 | 33.017 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 90 | LEU | 0 | -0.020 | -0.021 | 34.117 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 91 | ALA | 0 | -0.016 | -0.001 | 36.260 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 92 | ALA | 0 | 0.003 | 0.000 | 37.549 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 93 | LEU | 0 | -0.030 | -0.008 | 37.985 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 94 | LYS | 1 | 0.872 | 0.910 | 38.771 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 95 | ALA | 0 | -0.008 | 0.011 | 42.125 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 96 | ALA | 0 | 0.029 | 0.018 | 43.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 97 | LYS | 1 | 0.787 | 0.888 | 45.099 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 98 | ASN | 0 | 0.033 | 0.018 | 46.712 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 99 | THR | 0 | -0.026 | -0.008 | 47.451 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 100 | ILE | 0 | -0.037 | -0.025 | 48.323 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 101 | GLU | -1 | -0.893 | -0.961 | 50.530 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 102 | ASN | 0 | -0.045 | -0.031 | 51.653 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 103 | ILE | 0 | -0.047 | -0.004 | 52.722 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 104 | THR | 0 | 0.041 | 0.007 | 56.164 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 105 | ASP | -1 | -0.878 | -0.916 | 59.891 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 106 | LYS | 1 | 0.844 | 0.925 | 56.044 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 107 | ASP | -1 | -0.807 | -0.916 | 59.743 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 108 | GLN | 0 | -0.011 | 0.009 | 61.524 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 109 | ASP | -1 | -0.801 | -0.885 | 60.375 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 110 | ILE | 0 | 0.000 | -0.010 | 57.406 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 111 | SER | 0 | -0.003 | -0.009 | 56.549 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 112 | LYS | 1 | 0.865 | 0.943 | 55.710 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 113 | ARG | 1 | 0.848 | 0.894 | 54.365 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 114 | LYS | 1 | 0.873 | 0.949 | 48.866 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 115 | ILE | 0 | 0.048 | 0.017 | 50.870 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 116 | TRP | 0 | -0.034 | -0.017 | 49.808 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 117 | SER | 0 | -0.040 | -0.042 | 48.273 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 118 | GLU | -1 | -0.821 | -0.908 | 46.474 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 119 | ALA | 0 | 0.027 | 0.011 | 45.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 120 | LYS | 1 | 0.942 | 0.980 | 44.229 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 121 | LEU | 0 | -0.028 | -0.012 | 42.221 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 122 | VAL | 0 | -0.012 | 0.005 | 39.889 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 123 | GLY | 0 | 0.005 | -0.004 | 39.902 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 124 | VAL | 0 | -0.088 | -0.025 | 40.887 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 125 | THR | 0 | 0.004 | 0.000 | 44.183 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 126 | VAL | 0 | 0.010 | 0.014 | 46.994 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 127 | PRO | 0 | -0.030 | -0.018 | 50.513 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 128 | LEU | 0 | 0.046 | 0.004 | 53.660 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 129 | LEU | 0 | -0.052 | -0.047 | 55.574 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 130 | GLY | 0 | 0.038 | 0.004 | 58.988 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 131 | SER | 0 | 0.007 | 0.017 | 60.978 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 132 | ASN | 0 | 0.026 | -0.012 | 64.090 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 133 | THR | 0 | -0.033 | -0.004 | 64.979 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 134 | SER | 0 | 0.033 | 0.015 | 65.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 135 | GLY | 0 | 0.048 | 0.029 | 63.708 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 136 | ASN | 0 | -0.021 | -0.022 | 60.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 137 | GLY | 0 | 0.022 | 0.008 | 58.751 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 138 | ASP | -1 | -0.847 | -0.935 | 57.627 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 139 | LYS | 1 | 0.919 | 0.980 | 57.704 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 140 | MET | 0 | -0.051 | 0.005 | 54.183 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 141 | SER | 0 | -0.003 | 0.009 | 53.448 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 142 | LYS | 1 | 0.868 | 0.922 | 52.546 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 143 | ASN | 0 | -0.008 | -0.002 | 51.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 144 | ALA | 0 | 0.050 | 0.014 | 49.167 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 145 | VAL | 0 | 0.015 | 0.007 | 47.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 146 | GLU | -1 | -0.822 | -0.893 | 47.959 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 147 | GLN | 0 | -0.098 | -0.060 | 45.710 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 148 | ILE | 0 | 0.002 | -0.002 | 43.064 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 149 | ASP | -1 | -0.769 | -0.873 | 42.991 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 150 | LYS | 1 | 0.891 | 0.962 | 40.941 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 151 | VAL | 0 | -0.025 | -0.022 | 38.422 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 152 | ILE | 0 | 0.039 | 0.017 | 38.711 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 153 | LYS | 1 | 0.855 | 0.909 | 38.820 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 154 | PHE | 0 | -0.105 | -0.056 | 35.121 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 155 | LEU | 0 | -0.033 | -0.010 | 33.386 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 156 | GLU | -1 | -0.824 | -0.893 | 34.103 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 157 | GLU | -1 | -0.922 | -0.933 | 33.863 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |