![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: ZY36N
Calculation Name: 3MXQ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3MXQ
Chain ID: A
UniProt ID: Q9KT21
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 126 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1056228.489461 |
---|---|
FMO2-HF: Nuclear repulsion | 1004598.007814 |
FMO2-HF: Total energy | -51630.481648 |
FMO2-MP2: Total energy | -51779.240305 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F022856/ligand_interaction/ligand_F022856.png)
Ligand Interaction
![ligand interaction](./Kdata/F022856/ligand_interaction/ligand_interaction_F022856.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:-4:PHE)
Summations of interaction energy for
fragment #1(A:-4:PHE)
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. |
-14.619 | -8.397 | 1.199 | -2.91 | -4.51 | 0.021 |
Interaction energy analysis for fragmet #1(A:-4:PHE)
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 | -2 | SER | 0 | -0.005 | -0.005 | 2.457 | -7.024 | -2.599 | 1.130 | -2.202 | -3.352 | 0.016 |
4 | A | -1 | ASN | 0 | 0.066 | 0.024 | 3.182 | -5.029 | -3.232 | 0.069 | -0.708 | -1.158 | 0.005 |
5 | A | 0 | ALA | 0 | 0.020 | 0.022 | 4.962 | -0.662 | -0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 1 | MET | 0 | 0.000 | -0.001 | 6.767 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 2 | ALA | 0 | 0.018 | 0.014 | 8.449 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 3 | LYS | 1 | 0.927 | 0.953 | 7.660 | -1.484 | -1.484 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 4 | SER | 0 | -0.007 | 0.019 | 10.562 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 5 | ARG | 1 | 0.941 | 0.958 | 11.821 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 6 | LEU | 0 | 0.032 | 0.011 | 12.010 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 7 | LEU | 0 | 0.002 | 0.019 | 14.567 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 8 | LEU | 0 | 0.004 | -0.006 | 16.324 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 9 | SER | 0 | 0.003 | -0.010 | 18.101 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 10 | GLU | -1 | -0.866 | -0.913 | 19.093 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 11 | LEU | 0 | -0.061 | -0.031 | 19.843 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 12 | LEU | 0 | -0.032 | -0.030 | 22.482 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 13 | ASP | -1 | -0.891 | -0.940 | 23.828 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 14 | GLN | 0 | -0.114 | -0.065 | 23.693 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 15 | LEU | 0 | -0.058 | -0.029 | 25.768 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 16 | SER | 0 | -0.067 | -0.004 | 28.666 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 17 | PHE | 0 | 0.000 | -0.006 | 30.435 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 18 | ALA | 0 | 0.000 | 0.012 | 34.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 19 | LEU | 0 | 0.024 | 0.005 | 37.288 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 20 | CYS | 0 | -0.008 | -0.010 | 39.535 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 21 | ILE | 0 | -0.021 | 0.001 | 43.012 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 22 | VAL | 0 | -0.019 | -0.021 | 45.838 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 23 | ARG | 1 | 0.929 | 0.930 | 49.413 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 24 | ASN | 0 | -0.014 | -0.010 | 52.737 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 25 | ASP | -1 | -0.787 | -0.857 | 55.274 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 26 | TYR | 0 | -0.059 | -0.078 | 52.979 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 27 | VAL | 0 | -0.041 | 0.008 | 52.183 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 28 | ILE | 0 | 0.002 | -0.001 | 46.053 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 29 | VAL | 0 | -0.027 | 0.000 | 47.313 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 30 | LYS | 1 | 0.965 | 0.971 | 38.616 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 31 | VAL | 0 | 0.007 | 0.005 | 40.507 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 32 | ASN | 0 | -0.079 | -0.040 | 35.254 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 33 | GLU | -1 | -0.857 | -0.914 | 31.434 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 34 | TYR | 0 | 0.017 | -0.006 | 30.605 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 35 | PHE | 0 | -0.001 | -0.014 | 34.507 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 36 | GLU | -1 | -0.827 | -0.914 | 37.276 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 37 | SER | 0 | -0.072 | -0.026 | 33.908 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 38 | ARG | 1 | 0.792 | 0.863 | 33.826 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 39 | VAL | 0 | -0.047 | -0.018 | 37.731 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 40 | ILE | 0 | -0.016 | -0.012 | 40.593 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 41 | PHE | 0 | -0.047 | -0.023 | 42.995 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 42 | ASP | -1 | -0.770 | -0.865 | 40.661 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 43 | GLY | 0 | 0.031 | -0.014 | 40.512 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 44 | GLU | -1 | -0.975 | -0.980 | 41.994 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 45 | THR | 0 | -0.093 | -0.057 | 44.249 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 46 | MET | 0 | -0.053 | -0.018 | 43.836 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 47 | GLN | 0 | -0.052 | -0.020 | 45.816 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 48 | GLY | 0 | 0.003 | 0.000 | 47.661 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 49 | LYS | 1 | 0.850 | 0.911 | 49.967 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 50 | ASN | 0 | 0.036 | 0.017 | 51.260 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 51 | ILE | 0 | 0.076 | 0.025 | 47.813 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 52 | LEU | 0 | -0.093 | -0.042 | 50.750 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 53 | GLU | -1 | -0.899 | -0.948 | 53.483 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 54 | LEU | 0 | -0.039 | -0.005 | 48.071 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 55 | PHE | 0 | 0.023 | -0.001 | 44.914 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 56 | PRO | 0 | 0.089 | 0.051 | 50.116 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 57 | GLU | -1 | -0.990 | -0.995 | 50.789 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 58 | SER | 0 | -0.031 | -0.025 | 48.637 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 59 | ALA | 0 | -0.041 | -0.011 | 50.933 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 60 | ASP | -1 | -0.885 | -0.945 | 53.493 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 61 | TYR | 0 | -0.119 | -0.090 | 47.077 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 62 | LEU | 0 | 0.064 | 0.014 | 47.139 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 63 | LYS | 1 | 0.869 | 0.936 | 51.035 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 64 | ARG | 1 | 0.959 | 0.990 | 54.075 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 65 | LYS | 1 | 0.835 | 0.922 | 48.110 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 66 | ILE | 0 | 0.023 | 0.005 | 49.920 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 67 | ASP | -1 | -0.772 | -0.857 | 52.155 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 68 | THR | 0 | -0.065 | -0.047 | 52.904 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 69 | ALA | 0 | -0.011 | 0.003 | 50.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 70 | LEU | 0 | -0.008 | -0.009 | 52.767 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 71 | VAL | 0 | -0.053 | -0.023 | 55.674 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 72 | ILE | 0 | -0.089 | -0.042 | 52.960 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 73 | GLU | -1 | -0.914 | -0.952 | 54.635 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 74 | SER | 0 | -0.002 | -0.004 | 50.454 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 75 | SER | 0 | -0.027 | -0.009 | 45.763 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 76 | SER | 0 | -0.058 | -0.031 | 46.955 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 77 | PHE | 0 | 0.029 | 0.006 | 38.441 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 78 | SER | 0 | -0.024 | -0.007 | 43.985 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 79 | SER | 0 | 0.061 | 0.043 | 42.181 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 80 | TRP | 0 | -0.015 | -0.019 | 42.749 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 81 | GLU | -1 | -0.822 | -0.869 | 44.627 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 82 | GLN | 0 | -0.024 | -0.010 | 47.715 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 83 | LYS | 1 | 0.890 | 0.925 | 47.400 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 84 | PRO | 0 | 0.026 | 0.029 | 46.910 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 85 | HIS | 0 | -0.007 | -0.011 | 41.570 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 86 | LEU | 0 | 0.016 | 0.019 | 43.584 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 87 | LEU | 0 | 0.017 | 0.005 | 38.487 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 88 | PRO | 0 | -0.015 | 0.003 | 38.069 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 89 | PHE | 0 | -0.072 | -0.036 | 30.507 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | GLU | -1 | -0.991 | -1.004 | 29.629 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | GLN | 0 | -0.008 | -0.004 | 34.056 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | MET | 0 | 0.038 | 0.020 | 32.579 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | TYR | 0 | -0.056 | -0.021 | 36.131 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | GLN | 0 | 0.044 | 0.021 | 37.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | ASN | 0 | -0.039 | -0.024 | 37.485 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | LEU | 0 | -0.027 | -0.006 | 40.083 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | GLU | -1 | -0.865 | -0.917 | 39.998 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | VAL | 0 | -0.027 | -0.010 | 43.119 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | ILE | 0 | 0.031 | 0.001 | 42.242 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | PRO | 0 | 0.008 | 0.025 | 46.577 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | ILE | 0 | -0.034 | -0.029 | 46.149 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | HIS | 0 | -0.039 | -0.026 | 49.889 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | SER | 0 | -0.049 | -0.059 | 52.146 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | GLU | -1 | -0.965 | -0.987 | 54.355 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | ASP | -1 | -0.917 | -0.939 | 55.966 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | GLY | 0 | 0.030 | 0.024 | 56.908 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | THR | 0 | -0.064 | -0.056 | 56.651 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | ILE | 0 | -0.032 | 0.012 | 52.717 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | GLU | -1 | -0.883 | -0.915 | 54.046 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | HIS | 0 | -0.027 | -0.027 | 49.498 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | VAL | 0 | -0.007 | -0.001 | 48.651 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | CYS | 0 | -0.027 | -0.009 | 42.452 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | LEU | 0 | -0.024 | -0.006 | 43.880 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | CYS | 0 | 0.012 | 0.009 | 38.651 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | VAL | 0 | -0.007 | -0.009 | 39.015 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | TYR | 0 | -0.017 | -0.037 | 34.597 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | ASP | -1 | -0.736 | -0.828 | 33.335 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | VAL | 0 | -0.016 | -0.010 | 33.019 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | THR | 0 | 0.059 | 0.017 | 30.629 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | ILE | 0 | -0.039 | -0.006 | 32.024 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | GLN | 0 | -0.038 | -0.021 | 30.892 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |