![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 669NZ
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 | OptH |
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 | -1055726.47652 |
---|---|
FMO2-HF: Nuclear repulsion | 1004096.67116 |
FMO2-HF: Total energy | -51629.80536 |
FMO2-MP2: Total energy | -51778.580129 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F022857/ligand_interaction/ligand_F022857.png)
Ligand Interaction
![ligand interaction](./Kdata/F022857/ligand_interaction/ligand_interaction_F022857.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. |
-9.319 | -3.755 | 0.924 | -2.353 | -4.135 | 0.013 |
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 | 0.000 | -0.005 | 2.501 | -6.918 | -2.610 | 0.896 | -2.067 | -3.137 | 0.013 |
4 | A | -1 | ASN | 0 | 0.036 | 0.008 | 3.169 | -1.025 | 0.065 | 0.029 | -0.269 | -0.850 | 0.000 |
5 | A | 0 | ALA | 0 | 0.018 | 0.019 | 4.796 | -0.524 | -0.358 | -0.001 | -0.017 | -0.148 | 0.000 |
6 | A | 1 | MET | 0 | -0.001 | 0.005 | 6.616 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 2 | ALA | 0 | 0.023 | 0.014 | 8.302 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 3 | LYS | 1 | 0.951 | 0.971 | 7.859 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 4 | SER | 0 | -0.002 | 0.017 | 10.386 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 5 | ARG | 1 | 0.946 | 0.960 | 12.261 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 6 | LEU | 0 | 0.033 | 0.008 | 12.127 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 7 | LEU | 0 | -0.004 | 0.021 | 14.392 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 8 | LEU | 0 | -0.004 | -0.009 | 16.161 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 9 | SER | 0 | -0.015 | -0.023 | 17.910 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 10 | GLU | -1 | -0.907 | -0.940 | 18.907 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 11 | LEU | 0 | -0.037 | -0.026 | 19.982 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 12 | LEU | 0 | -0.055 | -0.039 | 22.320 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 13 | ASP | -1 | -0.895 | -0.938 | 23.647 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 14 | GLN | 0 | -0.052 | -0.027 | 23.926 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 15 | LEU | 0 | -0.053 | -0.025 | 25.688 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 16 | SER | 0 | -0.074 | -0.006 | 28.481 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 17 | PHE | 0 | 0.010 | 0.003 | 30.255 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 18 | ALA | 0 | -0.027 | -0.010 | 33.996 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 19 | LEU | 0 | 0.031 | 0.006 | 37.100 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 20 | CYS | 0 | -0.019 | -0.007 | 39.349 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 21 | ILE | 0 | -0.003 | 0.005 | 42.769 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 22 | VAL | 0 | -0.012 | -0.018 | 45.653 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 23 | ARG | 1 | 0.931 | 0.948 | 49.226 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 24 | ASN | 0 | -0.017 | -0.010 | 52.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 25 | ASP | -1 | -0.784 | -0.871 | 55.094 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 26 | TYR | 0 | -0.090 | -0.111 | 52.793 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 27 | VAL | 0 | -0.039 | 0.007 | 52.113 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 28 | ILE | 0 | 0.025 | 0.004 | 46.087 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 29 | VAL | 0 | -0.020 | 0.005 | 47.073 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 30 | LYS | 1 | 0.990 | 0.990 | 38.996 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 31 | VAL | 0 | -0.008 | -0.004 | 40.468 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 32 | ASN | 0 | -0.050 | -0.007 | 35.349 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 33 | GLU | -1 | -0.858 | -0.924 | 31.781 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 34 | TYR | 0 | 0.034 | -0.004 | 30.649 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 35 | PHE | 0 | -0.017 | -0.018 | 34.416 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 36 | GLU | -1 | -0.826 | -0.919 | 37.353 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 37 | SER | 0 | -0.069 | -0.024 | 34.046 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 38 | ARG | 1 | 0.779 | 0.878 | 33.829 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 39 | VAL | 0 | -0.037 | -0.015 | 37.525 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 40 | ILE | 0 | -0.018 | -0.015 | 40.731 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 41 | PHE | 0 | -0.054 | -0.026 | 43.130 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 42 | ASP | -1 | -0.795 | -0.897 | 40.561 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 43 | GLY | 0 | 0.010 | -0.019 | 40.605 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 44 | GLU | -1 | -0.960 | -0.968 | 42.076 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 45 | THR | 0 | -0.084 | -0.038 | 44.322 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 46 | MET | 0 | -0.047 | -0.031 | 44.177 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 47 | GLN | 0 | -0.057 | -0.028 | 45.579 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 48 | GLY | 0 | -0.032 | -0.013 | 47.729 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 49 | LYS | 1 | 0.887 | 0.944 | 50.373 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 50 | ASN | 0 | 0.075 | 0.048 | 51.343 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 51 | ILE | 0 | 0.050 | 0.014 | 47.720 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 52 | LEU | 0 | -0.083 | -0.039 | 50.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 53 | GLU | -1 | -0.951 | -0.981 | 53.288 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 54 | LEU | 0 | -0.042 | -0.010 | 48.164 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 55 | PHE | 0 | 0.021 | 0.001 | 44.809 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 56 | PRO | 0 | 0.086 | 0.048 | 49.918 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 57 | GLU | -1 | -0.990 | -0.996 | 50.464 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 58 | SER | 0 | -0.033 | -0.024 | 48.455 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 59 | ALA | 0 | -0.039 | -0.014 | 50.747 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 60 | ASP | -1 | -0.871 | -0.938 | 53.306 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 61 | TYR | 0 | -0.104 | -0.048 | 47.077 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 62 | LEU | 0 | 0.073 | 0.012 | 47.250 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 63 | LYS | 1 | 0.915 | 0.978 | 50.857 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 64 | ARG | 1 | 0.959 | 0.991 | 53.897 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 65 | LYS | 1 | 0.889 | 0.976 | 48.045 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 66 | ILE | 0 | 0.020 | 0.004 | 49.858 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 67 | ASP | -1 | -0.765 | -0.855 | 51.984 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 68 | THR | 0 | -0.069 | -0.057 | 52.753 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 69 | ALA | 0 | -0.003 | 0.006 | 50.615 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 70 | LEU | 0 | -0.027 | -0.018 | 52.611 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 71 | VAL | 0 | -0.057 | -0.021 | 55.513 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 72 | ILE | 0 | -0.090 | -0.044 | 52.753 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 73 | GLU | -1 | -0.929 | -0.956 | 54.525 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 74 | SER | 0 | 0.003 | -0.004 | 50.280 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 75 | SER | 0 | -0.041 | -0.015 | 45.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 76 | SER | 0 | -0.064 | -0.030 | 46.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 77 | PHE | 0 | 0.051 | 0.008 | 38.409 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 78 | SER | 0 | -0.010 | -0.002 | 43.838 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 79 | SER | 0 | 0.052 | 0.036 | 42.073 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 80 | TRP | 0 | -0.017 | -0.024 | 42.598 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 81 | GLU | -1 | -0.899 | -0.962 | 44.466 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 82 | GLN | 0 | -0.087 | -0.031 | 47.560 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 83 | LYS | 1 | 0.931 | 0.950 | 47.231 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 84 | PRO | 0 | 0.018 | 0.019 | 46.737 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 85 | HIS | 0 | 0.008 | -0.002 | 41.945 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 86 | LEU | 0 | 0.010 | 0.014 | 43.251 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 87 | LEU | 0 | 0.014 | 0.003 | 38.645 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 88 | PRO | 0 | 0.011 | 0.013 | 37.862 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 89 | PHE | 0 | -0.055 | -0.010 | 30.438 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | GLU | -1 | -0.980 | -0.999 | 29.550 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | GLN | 0 | -0.015 | -0.010 | 33.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | MET | 0 | 0.037 | 0.020 | 32.443 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | TYR | 0 | -0.068 | -0.026 | 35.969 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | GLN | 0 | 0.040 | 0.022 | 36.995 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | ASN | 0 | -0.005 | -0.004 | 37.387 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | LEU | 0 | -0.034 | -0.012 | 39.919 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | GLU | -1 | -0.907 | -0.949 | 39.911 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | VAL | 0 | -0.040 | -0.015 | 42.961 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | ILE | 0 | 0.046 | 0.006 | 41.934 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | PRO | 0 | 0.006 | 0.026 | 46.421 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | ILE | 0 | -0.026 | -0.026 | 45.687 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | HIS | 0 | -0.028 | -0.019 | 49.729 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | SER | 0 | -0.032 | -0.023 | 51.991 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | GLU | -1 | -0.960 | -0.978 | 54.255 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | ASP | -1 | -0.939 | -0.953 | 55.814 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | GLY | 0 | 0.031 | 0.021 | 56.762 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | THR | 0 | -0.039 | -0.044 | 56.499 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | ILE | 0 | -0.038 | 0.005 | 52.567 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | GLU | -1 | -0.919 | -0.960 | 53.897 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | HIS | 0 | -0.019 | -0.022 | 49.284 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | VAL | 0 | -0.008 | -0.002 | 47.983 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | CYS | 0 | -0.032 | -0.009 | 42.294 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | LEU | 0 | -0.017 | -0.008 | 43.705 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | CYS | 0 | 0.007 | 0.008 | 38.453 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | VAL | 0 | -0.007 | -0.005 | 38.606 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | TYR | 0 | -0.004 | -0.014 | 34.358 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | ASP | -1 | -0.746 | -0.867 | 33.206 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | VAL | 0 | -0.031 | -0.013 | 32.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | THR | 0 | 0.046 | 0.009 | 30.456 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | ILE | 0 | -0.058 | -0.022 | 31.893 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | GLN | 0 | -0.014 | -0.001 | 29.995 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |