![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R5R98
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 | OptAll |
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 | -1055797.678416 |
---|---|
FMO2-HF: Nuclear repulsion | 1004166.913111 |
FMO2-HF: Total energy | -51630.765304 |
FMO2-MP2: Total energy | -51779.537456 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F022855/ligand_interaction/ligand_F022855.png)
Ligand Interaction
![ligand interaction](./Kdata/F022855/ligand_interaction/ligand_interaction_F022855.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. |
-21.461 | -14.703 | 3.651 | -4.051 | -6.36 | 0.037 |
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 | 0.004 | 0.003 | 2.379 | -6.515 | -2.525 | 1.406 | -2.065 | -3.332 | 0.016 |
4 | A | -1 | ASN | 0 | 0.035 | 0.020 | 2.412 | -11.155 | -8.626 | 2.246 | -1.944 | -2.832 | 0.021 |
5 | A | 0 | ALA | 0 | 0.024 | 0.023 | 4.538 | -1.093 | -0.854 | -0.001 | -0.042 | -0.196 | 0.000 |
6 | A | 1 | MET | 0 | 0.006 | 0.001 | 6.442 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 2 | ALA | 0 | 0.029 | 0.015 | 8.036 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 3 | LYS | 1 | 0.916 | 0.940 | 6.786 | -2.195 | -2.195 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 4 | SER | 0 | -0.008 | 0.018 | 10.122 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 5 | ARG | 1 | 0.912 | 0.936 | 11.044 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 6 | LEU | 0 | 0.011 | 0.008 | 11.492 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 7 | LEU | 0 | 0.009 | 0.011 | 14.105 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 8 | LEU | 0 | -0.016 | -0.009 | 15.945 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 9 | SER | 0 | -0.019 | -0.010 | 17.834 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 10 | GLU | -1 | -0.845 | -0.899 | 18.750 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 11 | LEU | 0 | -0.047 | -0.028 | 19.228 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 12 | LEU | 0 | -0.018 | -0.017 | 21.930 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 13 | ASP | -1 | -0.860 | -0.931 | 22.916 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 14 | GLN | 0 | -0.091 | -0.051 | 23.018 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 15 | LEU | 0 | -0.066 | -0.026 | 25.174 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 16 | SER | 0 | -0.064 | -0.025 | 27.980 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 17 | PHE | 0 | -0.021 | -0.011 | 29.677 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 18 | ALA | 0 | -0.019 | 0.001 | 33.493 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 19 | LEU | 0 | 0.006 | -0.011 | 36.654 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 20 | CYS | 0 | -0.040 | -0.028 | 39.111 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 21 | ILE | 0 | -0.014 | 0.000 | 42.512 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 22 | VAL | 0 | 0.011 | -0.001 | 45.416 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 23 | ARG | 1 | 0.911 | 0.921 | 49.049 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 24 | ASN | 0 | -0.040 | -0.028 | 52.386 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 25 | ASP | -1 | -0.782 | -0.855 | 54.890 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 26 | TYR | 0 | -0.028 | -0.048 | 52.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 27 | VAL | 0 | -0.042 | -0.001 | 51.791 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 28 | ILE | 0 | -0.002 | 0.001 | 45.872 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 29 | VAL | 0 | -0.031 | -0.006 | 47.189 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 30 | LYS | 1 | 0.889 | 0.935 | 38.058 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 31 | VAL | 0 | 0.063 | 0.047 | 40.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 32 | ASN | 0 | -0.037 | -0.013 | 34.345 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 33 | GLU | -1 | -0.833 | -0.910 | 31.183 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 34 | TYR | 0 | 0.005 | -0.012 | 30.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 35 | PHE | 0 | 0.001 | -0.010 | 34.069 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 36 | GLU | -1 | -0.825 | -0.930 | 37.022 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 37 | SER | 0 | -0.103 | -0.046 | 33.347 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 38 | ARG | 1 | 0.795 | 0.872 | 33.119 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 39 | VAL | 0 | -0.011 | -0.005 | 37.330 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 40 | ILE | 0 | -0.045 | -0.021 | 40.494 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 41 | PHE | 0 | -0.031 | -0.022 | 42.154 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 42 | ASP | -1 | -0.761 | -0.842 | 40.304 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 43 | GLY | 0 | 0.055 | 0.001 | 40.305 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 44 | GLU | -1 | -0.976 | -0.976 | 41.896 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 45 | THR | 0 | -0.098 | -0.079 | 44.378 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 46 | MET | 0 | -0.057 | -0.015 | 43.321 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 47 | GLN | 0 | -0.033 | -0.020 | 45.641 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 48 | GLY | 0 | 0.010 | 0.017 | 47.266 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 49 | LYS | 1 | 0.808 | 0.888 | 49.076 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 50 | ASN | 0 | 0.041 | 0.013 | 50.872 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 51 | ILE | 0 | 0.063 | 0.024 | 47.438 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 52 | LEU | 0 | -0.082 | -0.043 | 50.176 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 53 | GLU | -1 | -0.914 | -0.947 | 53.066 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 54 | LEU | 0 | -0.024 | -0.003 | 47.581 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 55 | PHE | 0 | 0.023 | 0.001 | 44.621 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 56 | PRO | 0 | 0.052 | 0.030 | 49.653 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 57 | GLU | -1 | -0.963 | -0.981 | 50.059 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 58 | SER | 0 | -0.052 | -0.040 | 48.300 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 59 | ALA | 0 | 0.012 | 0.020 | 50.534 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 60 | ASP | -1 | -0.910 | -0.961 | 53.294 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 61 | TYR | 0 | -0.126 | -0.093 | 46.563 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 62 | LEU | 0 | 0.058 | 0.018 | 46.511 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 63 | LYS | 1 | 0.818 | 0.913 | 50.390 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 64 | ARG | 1 | 0.960 | 0.989 | 53.729 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 65 | LYS | 1 | 0.829 | 0.899 | 47.545 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 66 | ILE | 0 | 0.025 | 0.016 | 49.290 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 67 | ASP | -1 | -0.776 | -0.882 | 51.780 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 68 | THR | 0 | -0.050 | -0.039 | 52.445 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 69 | ALA | 0 | 0.000 | 0.006 | 50.311 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 70 | LEU | 0 | -0.008 | -0.007 | 52.375 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 71 | VAL | 0 | -0.065 | -0.027 | 55.387 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 72 | ILE | 0 | -0.083 | -0.043 | 52.703 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 73 | GLU | -1 | -0.929 | -0.960 | 54.106 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 74 | SER | 0 | -0.003 | 0.000 | 49.797 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 75 | SER | 0 | -0.017 | -0.010 | 45.359 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 76 | SER | 0 | -0.052 | -0.023 | 46.444 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 77 | PHE | 0 | 0.036 | 0.014 | 37.930 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 78 | SER | 0 | -0.044 | -0.023 | 43.387 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 79 | SER | 0 | 0.063 | 0.039 | 41.731 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 80 | TRP | 0 | 0.003 | -0.008 | 42.278 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 81 | GLU | -1 | -0.826 | -0.860 | 44.107 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 82 | GLN | 0 | -0.012 | 0.001 | 47.135 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 83 | LYS | 1 | 0.882 | 0.926 | 46.669 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 84 | PRO | 0 | 0.032 | 0.034 | 46.434 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 85 | HIS | 0 | -0.011 | -0.016 | 41.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 86 | LEU | 0 | 0.004 | 0.014 | 42.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 87 | LEU | 0 | 0.028 | 0.017 | 37.752 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 88 | PRO | 0 | -0.027 | 0.009 | 37.703 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 89 | PHE | 0 | -0.064 | -0.054 | 30.165 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | GLU | -1 | -0.981 | -1.000 | 29.053 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | GLN | 0 | -0.013 | -0.012 | 33.306 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | MET | 0 | 0.013 | 0.003 | 31.905 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | TYR | 0 | -0.052 | -0.008 | 35.744 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | GLN | 0 | 0.030 | 0.009 | 36.663 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | ASN | 0 | -0.035 | -0.028 | 37.018 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | LEU | 0 | -0.011 | 0.001 | 39.586 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | GLU | -1 | -0.855 | -0.913 | 39.592 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | VAL | 0 | -0.016 | -0.002 | 42.824 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | ILE | 0 | 0.022 | -0.001 | 41.675 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | PRO | 0 | 0.004 | 0.022 | 46.165 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | ILE | 0 | -0.040 | -0.028 | 45.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | HIS | 0 | -0.036 | -0.030 | 49.540 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | SER | 0 | -0.041 | -0.056 | 51.779 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | GLU | -1 | -0.963 | -0.991 | 53.932 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | ASP | -1 | -0.918 | -0.934 | 55.757 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | GLY | 0 | 0.007 | 0.015 | 56.679 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | THR | 0 | -0.053 | -0.050 | 56.479 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | ILE | 0 | -0.030 | 0.006 | 52.386 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | GLU | -1 | -0.866 | -0.893 | 53.966 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | HIS | 0 | -0.018 | -0.019 | 49.512 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | VAL | 0 | 0.006 | 0.002 | 48.167 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | CYS | 0 | -0.031 | -0.008 | 41.942 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | LEU | 0 | -0.018 | -0.007 | 43.587 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | CYS | 0 | -0.009 | -0.001 | 38.440 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | VAL | 0 | 0.016 | -0.004 | 38.452 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | TYR | 0 | -0.012 | -0.025 | 33.984 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | ASP | -1 | -0.740 | -0.826 | 32.704 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | VAL | 0 | -0.013 | -0.008 | 32.575 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | THR | 0 | 0.032 | 0.021 | 30.157 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | ILE | 0 | -0.018 | -0.002 | 32.056 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | GLN | 0 | -0.033 | -0.019 | 30.460 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |